Unnamed: 0,BCUTi-1h,BCUTd-1h,TopoPSA(NO),BCUTs-1l,VR3_D,SMR_VSA1,BCUTv-1h,SlogP_VSA2,BCUTd-1l,BCUTc-1h,SMR_VSA5,SdsssP,IC0,BCUTm-1l,Mv,BCUTi-1l,EState_VSA1,BCUTc-1l,TopoPSA,PEOE_VSA8,BCUTdv-1h,Xch-7d,MID_h,MDEC-23,MDEC-33,Xch-6dv,BCUTm-1h,BCUTv-1l,AMID_N,smiles,Class,ld50,norm_smiles
10324,0.5750027123507653,0.9395569311962836,0.0467982343276786,0.2578012659254009,0.6144400451551809,0.0599401723330797,0.0122680849593465,0.0934789806806165,0.3488954613948578,0.4150811962432251,0.102338167254634,1.0,0.5941724039460285,0.3562643626658472,0.2080210801877702,0.9452696582630424,0.0411552836395991,0.5079030426365786,0.04245972593883,0.2124812945821278,0.856072904325151,0.1668744273164301,0.0667078136620505,0.4901804893119758,0.2784630080894795,0.0772422090462861,0.0348351136132057,0.4879708299373964,0.1500451900702308,CC(C)[C@@]1(NC(=O)[C@@H]2C=C3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O,2,2.363038264,CC(C)C1(NC(=O)C2C=C3c4cccc5[nH]cc(c45)CC3N(C)C2)OC2(O)C3CCCN3C(=O)C(Cc3ccccc3)N2C1=O
865,0.602402202749307,0.7280978746744173,0.0110691027138304,0.3543239268849795,0.435993027848801,0.0,0.0108987597477435,0.0143113477691795,0.3530621008867057,0.3328451913745031,9.134120781371808e-05,1.0,0.527761742575071,0.3574270053945278,0.2133218968271291,0.9510172153355348,0.0,0.4637658291769193,0.010042923079686,0.0865446392749989,0.7400904979104601,0.0157544502136308,0.0202899752265013,0.1178359527230707,0.011514283189158,0.0130272794573251,0.0191537435806548,0.5251143174426406,0.2246594753529776,CN(C)c1ccc(N=Nc2ccccc2)cc1,1,3.051721558,CN(C)c1ccc(N=Nc2ccccc2)cc1
9113,0.1825868572959748,0.7765066464993966,0.0,0.2255164215158685,0.4832954519524386,0.0,0.2095120282163598,6.257541731269304e-05,0.354226976180527,0.3652582943711264,9.134120781371808e-05,1.0,0.3873564029143604,0.3566977554209832,0.6965690819617718,0.9458526636512276,0.0,0.5984190425828816,0.0,0.2443481115625886,0.6158496688831054,0.0363197412727041,0.0584191670946162,,0.3724171061842311,0.0068017291166199,0.5909751441296525,0.7848719288327968,0.0,Brc1c(Br)c(Br)c(-c2c(Br)c(Br)c(Br)c(Br)c2Br)c(Br)c1Br,3,2.099529636,Brc1c(Br)c(Br)c(-c2c(Br)c(Br)c(Br)c(Br)c2Br)c(Br)c1Br
2985,0.4422711220796014,0.7280847242326733,0.0104119242265286,0.2890292005166313,0.3993929781233188,0.0235816948864559,0.0111934385937789,0.0060968568336358,0.3473058889956966,0.3923350448600213,0.0492224791221697,1.0,0.4960293228111505,0.3570422951319597,0.1710030954837681,0.9490438122307288,0.0,0.4152650033128394,0.0094466694204486,0.0302896683678868,0.8565178388066699,0.0094099417609976,0.0121326400183145,0.1157942418757433,0.0256924896526316,0.0060459814369954,0.0348392965495539,0.4879543205487018,0.0,CC(=O)OCc1ccc(C(C)C)cc1,2,2.122516418,CC(=O)OCc1ccc(C(C)C)cc1
4065,0.5742296897736205,0.9377176368920532,0.0129456244185355,0.2517524872432189,0.4576401835974998,0.0243535917590549,0.0110572209483499,0.0382298896824319,0.3524377960261999,0.338224985082961,0.0462540967518062,1.0,0.5147229370751136,0.3571846634947825,0.1467689129368131,0.949700160587828,0.0055595223406923,0.3751165369356242,0.0117454787090749,0.0545211208581261,0.8535876791975637,0.023337030188035,0.0189065831335825,0.1399153026723688,0.017271424783737,0.0217539019827372,0.0347607289265302,0.4881987331906204,0.06590512317011,COc1cccc(C2(O)CCCCC2CN(C)C)c1,1,3.062649595,COc1cccc(C2(O)CCCCC2CN(C)C)c1
5612,0.996523600611188,0.9361528694056436,0.002565371444407,0.1188470768272109,0.5008139235718065,0.032587057488373,0.1356457940005733,0.0324965859004493,0.3524231235213531,0.464846521906428,0.0331269072643577,1.0,0.6416644836306781,0.357245406419675,0.2237816908687842,0.8492505543051961,0.0116527067245972,0.4942191883329878,0.0114150248738348,0.0714648214917244,0.9966173916928548,0.0341828646748677,0.0381031044089848,0.2181424498293991,0.0628104440521866,0.0187328758866676,0.1745017017498017,0.4131884715067934,0.1116904767350705,CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21,1,3.27989498,CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21
3486,0.5769653318430941,0.5058446587882522,0.0094182386824758,0.2909030953124344,0.2013510263114029,0.0,0.0660242813417346,0.0060065829364983,0.3252552612158697,0.3011928903202158,0.0095658209163945,1.0,0.6830028684841003,0.3622974692924782,0.2363426109655969,0.975464565930426,0.0,0.5011112238224054,0.0085451051525655,0.0538131216151038,0.7230242594819504,0.0,0.0111721407005745,,,0.0,0.2040017793217354,0.5348788640094352,0.210294803644715,N#CCCCl,0,3.95194433,N#CCCCl
2946,0.5753318401365439,0.7288597091668787,0.0113224727330311,0.3181836736687222,0.4741237885307822,0.011719501361781,0.0109365424721399,0.0447220032019819,0.3524377772813519,0.3368734146674534,0.0097486974477096,1.0,0.5484900430845653,0.3572623747826111,0.1746703968208154,0.9500957083576071,0.0,0.3750843206692288,0.0102728040085486,0.1130048436844018,0.8535879731240424,0.0155408083777263,0.0271390195449185,0.1429136279829037,0.011514283189158,0.011453671630525,0.034757196332493,0.4882210922288955,0.1869262776401742,COc1ccc(CN(CCN(C)C)c2ccccn2)cc1,2,2.7453229080000003,COc1ccc(CN(CCN(C)C)c2ccccn2)cc1
543,0.5732471548904654,0.934972717118674,0.0219640135394603,0.2654195277726504,0.4382092329797765,0.0243535917590549,0.0074374019974473,0.0308602986671941,0.3524241178757178,0.2854244034975182,0.1139679742420993,1.0,0.4754536332656434,0.3606691361924221,0.0931761274237451,0.966881780215357,0.0,0.4963449234631115,0.019927803020779,0.0531349561731652,0.8532395298903261,0.0,0.0177667743734224,,,0.0,0.034757155686739,0.4882129034279159,0.0582606720275109,CC(C)(N)CCCCCCCCCCOCCO,2,2.146855163,CC(C)(N)CCCCCCCCCCOCCO
11797,0.9956565017857776,0.7401201497329973,0.0271383044003246,0.2928833571095253,0.5109279389452517,0.0578830501061423,0.0110914238692049,0.018946063281924,0.3253564346212371,0.4464864854927198,0.0484803835295788,1.0,0.620160796707343,0.3572227284972981,0.2227886875079801,0.9499514113211656,0.017757845123953,0.3946020824103563,0.0246224026148955,0.0,0.99519367514684,0.0248015434555316,0.0376187496876974,0.2321794640576862,0.0731219213435424,0.0112819549522427,0.0608287897924497,0.4132594900928049,0.0416876443250195,CCCCOC(=O)C(C)Oc1ccc(Oc2ccc(C#N)cc2F)cc1,3,1.678070196,CCCCOC(=O)C(C)Oc1ccc(Oc2ccc(C#N)cc2F)cc1
2431,0.1781407848611749,0.5222801788586133,0.0,0.2272707959989723,0.2363822512865371,0.0,0.2092158791973547,0.0108387911922089,0.3524158986597702,0.2456967593754581,9.134120781371808e-05,1.0,0.5686047385017109,0.3594164948328051,0.2601471346932297,0.960292455204776,0.0,0.6660074447542832,0.0,0.0466356948925825,0.4558882289809443,0.0,0.0112581581557316,,,0.0,0.5909052729921257,0.7892738338152778,0.0,BrC/C=C/CBr,1,3.537819095,BrCC=CCBr
11608,0.4422698314768452,0.7299074753727677,0.0104119242265286,0.3202525704477021,0.3806334723230264,0.0235816948864559,0.0094477029914151,0.0127756549743119,0.349106670410821,0.4113960101788743,0.0496900265284907,1.0,0.4835546276133731,0.3586007711607225,0.1379731622325373,0.956580669337003,0.0,0.4145876265442585,0.0094466694204486,0.0243809785274503,0.8565235392652064,0.0,0.0123412004303782,0.0439965292771227,0.0145070877644708,0.0,0.0348392752539858,0.4879543503098823,0.0,CC=C(C)C(=O)OCCC=CCC,3,1.385637251,CC=C(C)C(=O)OCCC=CCC
738,0.4422542713676991,0.7580751092814578,0.0147667214315406,0.2901662913345469,0.387446552657737,0.0244962839219488,0.066121355063804,0.0112589689847476,0.3473033805069841,0.4034440892968585,0.0095658209163945,1.0,0.707796367603286,0.3572413339702593,0.3550495740402676,0.9495904597897517,0.0059250464290919,0.5812886556753852,0.013397747885275,0.0463115495032625,0.8556540901932567,0.0181055276248427,0.0288193607330715,0.0964725522217488,0.0737783374074686,0.0045344860777466,0.2040193800326933,0.4879530128774894,0.0,O=C(O)Cc1c(Cl)ccc(Cl)c1Cl,2,2.209310143,O=C(O)Cc1c(Cl)ccc(Cl)c1Cl
6592,0.574283262080787,0.7561779255290875,0.0164571745283952,0.3253791180635208,0.4241705257524198,0.0235816948864559,0.0112150679668765,0.0275952991795248,0.3489951205865903,0.4636332275840243,0.0205244918101572,1.0,0.5833268073661662,0.3569850859693752,0.1620913307778862,0.9487823001956588,0.006048062309157,0.4601446799754672,0.0149314847075303,0.1173764922128138,0.8566160437134703,0.0160413042753415,0.0252093735971901,0.0724151759593916,0.0635546184823383,0.0045344860777466,0.0348394372792101,0.4879538933586979,0.1507939968627223,CNC(=O)Oc1cc(C)c(N(C)C)c(C)c1,0,4.2007879830000014,CNC(=O)Oc1cc(C)c(N(C)C)c(C)c1
7998,0.4422902009185605,0.7401140494328547,0.0184207921772006,0.2929158450647942,0.3996730999875173,0.0362157852837298,0.0660689938734582,0.0174293772923597,0.3472923138555056,0.4486029448394258,0.0193148488112453,1.0,0.6876710365231548,0.3574575441409563,0.2802925737251874,0.9507417454734328,0.0119837555257806,0.3971065892690547,0.0167130619062157,0.0219728006738215,0.8556803958228499,0.0161929921688284,0.0295532522331572,0.0850112728355807,0.0562755487149115,0.0052359735152472,0.204010573809602,0.4879370312569088,0.0,CC(Oc1ccc(Cl)cc1Cl)C(=O)O,2,2.532970595,CC(Oc1ccc(Cl)cc1Cl)C(=O)O
4244,0.4423405375656968,0.7403183294424392,0.0177200657178487,0.3381493776399872,0.425868486508018,0.047020697610018,0.0111739900940593,0.0196425387308835,0.3491435283890157,0.4553623732671704,0.0103079165089854,1.0,0.564578426954179,0.3570596411246671,0.224281065390677,0.9490719804992792,0.0,0.4134698181286256,0.01607729746233,0.0265811120099755,0.8565632580392998,0.0272792281255062,0.025710935618,0.1419661078890307,0.0305022958324329,0.0126407582727362,0.0348451065984149,0.4879225587531743,0.0,CCOC(=O)C=Cc1ccc2c(c1)OCO2,2,2.366056309,CCOC(=O)C=Cc1ccc2c(c1)OCO2
47,0.4422695962549001,0.7092433207551867,0.0104119242265286,0.2866460825881871,0.2761059578687784,0.0235816948864559,0.0063356986477647,0.0122672651412479,0.3491501238227025,0.3917860382908188,0.038263808228407,1.0,0.5453926297511543,0.3615647245863221,0.1524673386776728,0.9710625262549364,0.0,0.4117019228626933,0.0094466694204486,0.0280895348853616,0.8565460324644394,0.0103605389184842,0.0122406937051595,0.0365114503477506,0.0072535438822354,0.0180614369343297,0.0348392583792943,0.4879544539218575,0.0,CC1CCC(=O)O1,3,1.056025155,CC1CCC(=O)O1
1458,0.595629736725533,0.7391798342109024,0.0113541439854312,0.297037483782654,0.2764992474443263,0.0,0.0660270728178169,0.0103709377474063,0.3543473061418574,0.3408558481375094,0.0103079165089854,1.0,0.6952559932403728,0.3597116790634923,0.2405171872106252,0.9619856981509914,0.0,0.5700192283046912,0.0103015391246565,0.0,0.7152170741810051,0.0103605389184842,0.0187555424009999,0.0182557251738753,0.0145070877644708,0.0149901651543915,0.2040017811004658,0.5276571307621701,0.3493769466993858,Cc1[nH]ncc1Cl,1,2.492484736,Cc1[nH]ncc1Cl
68,0.3445527556113352,0.7107685379741382,0.0,0.3037635572428725,0.3198848875664945,0.0,0.0660266063096342,6.257541731269304e-05,0.35258808844049,0.2990141841105554,9.134120781371808e-05,1.0,0.4955915634770945,0.3571129894392452,0.2631902209500753,0.949369129542206,0.0,0.6049317290421492,0.0,0.024215163854356,0.5759904886198061,0.0063445084526332,0.005703853400214,0.0573864152797742,,0.0069812980203296,0.2040017814001796,0.7855925155105183,0.0,ClC=Cc1ccccc1,3,1.425750486,ClC=Cc1ccccc1
7113,0.4407155123929365,0.9361167887525972,0.00730814149132,0.2377067947514915,0.341036579774057,0.023439002723562,0.066545142352409,0.0231040936309761,0.3532192782058219,0.3926672447490767,0.0341925453100348,1.0,0.7213911127701823,0.3624547668178911,0.2588667284518378,0.9753346463335314,0.0100078064417529,0.5229243773330434,0.0066306280418814,0.0,0.8540546853777774,0.0207210778369684,0.029957221030319,0.0182557251738753,0.0072535438822354,0.0128254634190825,0.2040281768980705,0.4882026673736481,0.0,CC1COC(C(Cl)(Cl)Cl)O1,1,2.732960597,CC1COC(C(Cl)(Cl)Cl)O1
3136,0.4413992175668633,0.7110838125251034,0.0067578534808685,0.3144692399367921,0.3938450827175018,0.0118621935246749,0.0102637736431244,0.0059087712177403,0.3472847113247959,0.3150925088467545,0.0599066018296624,1.0,0.4404498856054729,0.3579742916465335,0.1423386076392617,0.9535825529485464,0.0,0.5257428834921571,0.0061313553995079,0.0,0.8556385029131773,0.0,0.0056160026405267,0.0861409645211811,0.0086357123918685,0.0,0.0348050583382392,0.4880211599075781,0.0,CC(=O)C=CC=C(C)CCC=C(C)C,2,1.630674788,CC(=O)C=CC=C(C)CCC=C(C)C
9564,0.581834723406627,0.7574058597093181,0.0445693699400225,0.1184873131627869,0.4965039150913704,0.047943282335298,0.1356452179814393,0.0211908945841366,0.3468509031661549,0.5009327682676431,0.0678968903530615,1.0,0.6878191973859238,0.3571504391635141,0.2010440853891723,0.8493842273438937,0.0263260815898095,0.4638618175388639,0.0495249726118424,0.0760449682155452,0.9953583182947296,0.011912857576339,0.055466099779181,0.1320059201713933,0.0980736670750325,0.0045344860777466,0.1745017010550711,0.4852275401809138,0.1056009792704829,CCCCSC(=O)Oc1c(C(C)CC)cc([N+](=O)[O-])cc1[N+](=O)[O-],1,3.384620361,CCCCSC(=O)Oc1c(C(C)CC)cc([N+](=O)[O-])cc1[N+](=O)[O-]
6888,0.5759848427774605,0.7403018847684301,0.0318137730358874,0.3220631421800526,0.4150083225668366,0.023439002723562,0.0109192730026109,0.0194445962588089,0.3473632322952716,0.3853590049204059,0.0097486974477096,1.0,0.6475142568860818,0.3572508525343806,0.1934751128207452,0.9500029889393844,0.0,0.3835312857403469,0.0288644241303137,0.0286317194552897,0.8538277107855222,0.0230495558237507,0.0313665194805756,0.1236923123516831,0.0305022958324329,0.0097704595929938,0.0347636219146804,0.4881867204667703,0.2232306522352916,N=C(N)NCc1ccc2c(c1)OCCO2,2,1.907540893,N=C(N)NCc1ccc2c(c1)OCCO2
7223,0.5751769513381217,0.7715614019532191,0.0122528157722836,0.300896883897558,0.4311465930923073,0.0,0.0117213027315239,0.0046793881286322,0.3526838491267062,0.3433495390749581,0.0578631915832049,1.0,0.4883884173433666,0.356608035735086,0.1784464103126765,0.9469751842974586,0.0,0.440908708914755,0.0111168980442161,0.1261198527827194,0.7172388581578067,0.0642953057021609,0.013322256592029,0.2076410313016901,0.0768312661215753,0.0387696009951784,0.0176119747252957,0.5353122865303943,0.156729214280146,CCn1c2c(c3cc(N)ccc31)CCCC2,1,3.034381299,CCn1c2c(c3cc(N)ccc31)CCCC2
10913,0.442279295098297,0.7612492864474617,0.0184207921772006,0.294845729026487,0.3881492247989746,0.0362157852837298,0.0660677595227834,0.0184461569584878,0.3473180651851188,0.4418589029585293,9.134120781371808e-05,1.0,0.7064734580342162,0.3572487412451657,0.3095857022904908,0.9497069051864214,0.0059250464290919,0.3788040216283399,0.0167130619062157,0.0,0.8556739008903949,0.0160413042753415,0.0293397234999935,0.0612533319278681,0.088255949006193,0.0045344860777466,0.2040105728793019,0.4879377442381595,0.0,COc1c(Cl)ccc(Cl)c1C(=O)O,3,1.514265308,COc1c(Cl)ccc(Cl)c1C(=O)O
10227,0.5740455038144885,0.939139464695711,0.0209544923692076,0.2424402659707185,0.4987602731703788,0.0369876821563288,0.0115088964032153,0.0470204609758356,0.3417742218100487,0.3886500518628262,0.0539597144001994,1.0,0.5536223829619971,0.3568702985876622,0.205065422760825,0.9481610212586272,0.0060587090966886,0.3922445288593247,0.019011871194842,0.1289807235806429,0.853723165676729,0.102325616836845,0.0264447055440349,0.2937047070615765,0.1700616527906663,0.0443920536426887,0.0347636426162454,0.4882052391856223,0.0614079211192663,C=CCN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5,2,2.432594269,C=CCN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5
1053,0.57404682402124,0.7286612978651351,0.0221065341752607,0.3179352055330616,0.4536655130542586,0.0471633897729119,0.0106858805500804,0.0387207272170499,0.3468281024248682,0.3951482683324001,0.0205244918101572,1.0,0.5887045017405897,0.3574511415068011,0.1777548500089813,0.951092384657544,0.0,0.411477291946869,0.0200571110432642,0.0854602701351428,0.8568320239540202,0.0051802694592421,0.0316429033753675,0.093369104341784,0.0074420313400719,0.0069812980203296,0.0348577895577364,0.4878634984556852,0.0735544706938212,CC(=O)OCCN(CCOC(C)=O)c1ccccc1,2,2.091313523,CC(=O)OCCN(CCOC(C)=O)c1ccccc1
9242,0.4434164532467501,0.9378627260452388,0.0385439141709059,0.0307410750719705,0.4416437466397661,0.0920344942846944,0.1357304791215025,0.0408798901449196,0.3488292422858537,0.5697662096342474,0.0095658209163945,0.823693665791297,0.653395457296278,0.3592334943909122,0.1836621473084684,0.8698212744284596,0.0259880043592713,0.405908627704923,0.0384942799159497,0.0622072743309023,0.8570296103612604,0.0,0.0558816376032136,0.0537025518953995,0.017271424783737,0.0,0.1650821907718488,0.487858684678906,0.0,COC(=O)C=C(CC(=O)OC)OP(=O)(OC)OC,0,3.959172231,COC(=O)C=C(CC(=O)OC)OP(=O)(OC)OC
2590,0.5884744376860185,0.7307110073581106,0.0412597240642134,0.31413037740668,0.5119056760846067,0.0349714871712776,0.010704847929092,0.055326430440524,0.34729570130091,0.5109775882098113,9.134120781371808e-05,1.0,0.6696157102636572,0.3574511391994426,0.2175816731486624,0.9510923834257644,0.0048868076169572,0.4417280211875182,0.0374346725094735,0.1394078112205279,0.9952018756463276,0.0359634728483102,0.0588375842389499,0.1360132133040722,0.0152511479162164,0.0258416114586935,0.0349620570279683,0.4852844150787884,0.2524034362915089,O=C(CN1CCN(c2ccccc2)CC1)N/N=C/c1ccc([N+](=O)[O-])o1,2,2.854,O=C(CN1CCN(c2ccccc2)CC1)NN=Cc1ccc([N+](=O)[O-])o1
9379,0.5745152699187737,0.7549572970071947,0.0130089669233357,0.1150907086106726,0.3616126704821828,0.0,0.1357580342913704,0.0044837215574965,0.349093512027816,0.4314326800077955,9.134120781371808e-05,1.0,0.8040940555927181,0.3569269496602746,0.3628734820223827,0.8479449062625192,0.0,0.5484636862447174,0.021946444927354,0.0219728006738215,0.855667199077087,0.037541022651532,0.0251495182491745,0.0881771096099518,0.0456588129002588,0.0312758977604909,0.2040017849474295,0.4880200028186463,0.1140124479477792,O=c1[nH]sc2cc(Cl)ccc12,2,1.635191407,O=c1[nH]sc2cc(Cl)ccc12
12807,0.4427923107943323,0.937417035162312,0.0264296601278726,0.0312711773334672,0.269394874682415,0.0467002825827683,0.1357455099204331,0.016634726728083,0.3494554037417816,0.5308561497127685,0.0103079165089854,0.8094603656384555,0.6583267817980005,0.363746716034766,0.1468176612656334,0.8696096158894634,0.007764696462892,0.5762431339500627,0.0275030980047053,0.0,0.8541626790038621,0.0,0.0296972905370148,,,0.0,0.1650846229268139,0.488107038195264,0.0,CCOP(=O)(O)O,2,1.896415976,CCOP(=O)(O)O
1928,0.6042903542962328,0.7078950782399859,0.0248223440685682,0.3424795882539622,0.2924617834393019,0.0354323320353524,0.0039715741502646,0.023899905872609,0.3413730323596506,0.595946651423485,0.0103079165089854,1.0,0.7179401516282651,0.3635760932707662,0.1905730330071548,0.9807997350128362,0.0059250464290919,0.398198000030443,0.0225211472495105,0.0,0.8565827600759733,0.0,0.0238210308040288,0.0182557251738753,,0.0,0.0348392652293085,0.4879542847122746,0.2767929344631031,CCOC(=O)C=[N+]=[N-],1,2.455240878,CCOC(=O)C=[N+]=[N-]
2205,0.5888544346555331,0.7132426307405648,0.0493556879589857,0.2702466487175743,0.4230265818536365,0.0,0.1358645113489589,0.022802799791421,0.3468280979847644,0.3410022097812962,9.134120781371808e-05,1.0,0.6736709452410762,0.3582410576008852,0.2246233901573609,0.8453268490985365,0.0,0.5735891767228863,0.0563064600132899,0.0,0.7175429344419004,0.0103605389184842,0.0488704327245493,0.082127589492703,0.0191754998287492,0.0060459814369954,0.1745121576075253,0.530293116908184,0.5086677962915791,N=C(N)NN=C1C=CC(=NNC(N)=S)C=C1,2,2.5002218330000003,N=C(N)NN=C1C=CC(=NNC(N)=S)C=C1
3209,0.4403888634099082,0.9378569754812828,0.00730814149132,0.0199836602264491,0.3359598030778676,0.0223844605761725,0.1429329124540367,0.0196491543648476,0.3514707009987518,0.3433973352021172,0.0307410671113289,0.9146078915790216,0.6232315990926365,0.3637467110141336,0.134499690451623,0.8266033673188523,0.0064435405345243,0.5188287444878247,0.0216806451033566,0.0269568595487852,0.85355618068225,0.0,0.0257989962295032,,,0.0,0.1748346178217992,0.4882731525524743,0.0,CCOP(=S)(CC)OCC,1,2.607395445,CCOP(=S)(CC)OCC
7714,0.4414064397606598,0.7537358414927681,0.0147667214315406,0.2932012938944746,0.3577017321584149,0.0244962839219488,0.0660275759665337,0.0115792732019162,0.341835749804152,0.3601125499782358,0.0285147803335563,1.0,0.6217239213011533,0.3578440038587615,0.2253947833161362,0.9526701526593864,0.0,0.5398381662579722,0.013397747885275,0.0487619570549006,0.8546119933478074,0.0144410045370474,0.0173581934826307,0.1017473094646768,0.0345428495674741,0.0096190975643118,0.2040017827412195,0.4880127334717283,0.0,O=CC1=C(Cl)C(=CO)CCC1,1,2.936038473,O=CC1=C(Cl)C(=CO)CCC1
12720,0.5752020060695042,0.9389104847527704,0.0216552188285595,0.2289884670406619,0.5256922044068586,0.0362157852837298,0.209179593324965,0.0412482078010772,0.3490175857823498,0.4520226547348173,0.075043288940179,1.0,0.6095005582587644,0.3566277311325341,0.2071974538577544,0.9468634872019094,0.0116075846498494,0.4103411850561029,0.0196476356387277,0.1247612901097728,0.8565236151872823,0.0933985964859423,0.0391654346152184,0.2729590861066645,0.1226335321246329,0.0450434213878802,0.5908965441323146,0.4879364074334363,0.1067466062651531,CCC12CCCN3CCc4c(n(c5cc(Br)ccc45)C(O)(C(=O)OC)C1)C32,2,2.395537405,CCC12CCCN3CCc4c(n(c5cc(Br)ccc45)C(O)(C(=O)OC)C1)C32
4355,0.4403916964709786,0.9378678454791723,0.00730814149132,0.015720193721072,0.4202690996212547,0.0223844605761725,0.1437071013746499,0.022850710624255,0.3515462048019062,0.3755138094154393,0.087151396939885,0.9012631467494882,0.6206406150121407,0.3622396627100099,0.1538889736873701,0.8234937042806364,0.0056513233957859,0.5304209861684914,0.0398556060415581,0.0222451392629143,0.8536778103645539,0.0,0.0393243553382608,0.0121980016170958,0.0083032349909804,0.0,0.1749167079737487,0.4882730924618023,0.0,CC(C)OP(=S)(OC(C)C)SCSC(C)C,0,4.781707994,CC(C)OP(=S)(OC(C)C)SCSC(C)C
6983,0.5815726451533381,0.7069572713987179,0.0250875908074189,0.3099371512447551,0.2666720494210046,0.0248148841216949,0.0050310707256562,0.0234963835397564,0.3473373943172366,0.4461078247376785,0.0095658209163945,1.0,0.6719719398590331,0.3626908771074239,0.1367979743290284,0.9766687795244696,0.0048868076169572,0.510076882567635,0.0227618038469136,0.0785313284599524,0.995200148300809,0.0,0.0233645849622774,,,0.0,0.0349593329802772,0.4852875090800451,0.1760703722310655,O=[N+]([O-])CCCO,1,3.135083064,O=[N+]([O-])CCCO
6095,0.120984064709418,0.9356424702135204,0.0,0.0230709778593454,0.4322831292324909,0.0,0.1358276577825963,0.0249785060820436,0.3524254269887916,,0.1167534800811477,1.0,0.3897848419361747,0.3619110084975261,0.0849839640418257,0.8656389617838424,0.0072086322140487,,0.0,0.0,0.3069924945194198,0.0,0.0078495085911162,,,0.0,0.16505748908502,0.7932276793156192,0.0,CCCC[PH](CCCC)(CCCC)CCCC,2,2.453822218,CCCC[PH](CCCC)(CCCC)CCCC
2201,0.5735993594732391,0.7396259228400197,0.0287891684316791,0.2857509858853508,0.4801087917348061,0.0379022711918217,0.0112145194223799,0.0282725147233228,0.3543467886273365,0.3827781655053586,0.0476466162820331,1.0,0.5479625564889142,0.3572234758572298,0.1815545281371536,0.9498532351291684,0.0,0.6112853878174059,0.0261202205420161,0.0264315859727644,0.7127582058615347,0.0286992689540778,0.0241574195950225,0.2154748291554105,0.0419227923048719,0.0112819549522427,0.034754602297438,0.4882579967420566,0.0568080225667906,CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1,2,2.118151191,CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1
7979,0.4428646406843106,0.958644815895144,0.0423484233654664,0.2372635811475381,0.5685329208305223,0.0835218672195356,0.010466763088528,0.0474968669247624,0.3488372057246159,0.4086478239286533,0.1529742085102383,1.0,0.5197165046434452,0.3579691529682164,0.1635887927613303,0.9535263418485976,0.0354010616744528,0.4196156650508942,0.0384224421256801,0.1079578725763962,0.8570920959667003,0.0954387587243982,0.0426195781245113,0.3381229071057821,0.1273851611604963,0.0756240031942998,0.0348750842328024,0.487863527463059,0.0,CCCC(=O)O[C@]1(C(=O)COC(=O)CC)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3[C@@H](O)C[C@@]21C,3,1.98,CCCC(=O)OC1(C(=O)COC(=O)CC)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C
13127,0.4426500028364164,0.708954759369602,0.0244779191987173,0.2813504449329083,0.5180281031312695,0.0588828911346929,0.0089631608160994,0.0388463308126635,0.3472415907462221,0.394610056038582,0.1526996603239684,1.0,0.4838796961965868,0.3591353717162355,0.122294399782296,0.9592792173187512,0.0,0.4116405090854105,0.0222086528618379,0.1175723753040613,0.8568772154628842,0.0,0.0307460493460302,0.1177757779523151,0.0066056082720686,0.0,0.0348613943380855,0.487863508947602,0.0,CCCCCCC(C/C=C\CCCCCCCC(=O)OCCOC)OC(C)=O,3,1.422,CCCCCCC(CC=CCCCCCCCC(=O)OCCOC)OC(C)=O
12658,0.576165747704297,0.9378633343345048,0.021120766444308,0.0293708014661818,0.5267211607148654,0.0336788742236962,0.135785732351687,0.0411922114423311,0.3516175233306447,0.4257853218489587,0.0192231771562905,0.8494574043235796,0.6881209982669069,0.3572485869236714,0.2295137180199487,0.8683011743174672,0.0075394442534882,0.463711075743105,0.0226863741671306,0.1081684278001357,0.8546015570304286,0.0496558485035871,0.052590971197944,0.2151166942567769,0.0387730376799495,0.0270057257270713,0.2040105860863885,0.4881256465089133,0.097927342642512,O=P(CCn1c(Cc2ccccc2)nc2ccccc21)(OCCCl)OCCCl,3,1.852337317,O=P(CCn1c(Cc2ccccc2)nc2ccccc21)(OCCCl)OCCCl
10635,0.5761070120665213,0.9390501811178538,0.0251786456580692,0.0205489298338709,0.5184024637641932,0.0462153613545281,0.142909782496221,0.0527063764447742,0.3490636444541861,0.4924449154884219,0.0870287263015384,0.8779147359397865,0.7093472463688125,0.3604707167878478,0.1753935393090234,0.8270220407050496,0.0126412114032163,0.5348611089856197,0.0560693953054003,0.0809527068308906,0.8568851603873576,0.0248360401690752,0.0732338374986831,0.0567487159051117,0.009937452469845,0.0343816572079084,0.1748353584009518,0.4876634937851081,0.1463694410134301,CS/C(C)=N/OC(=O)N(C)SN(C1CCCCC1)P1(=S)OCC(C)(C)CO1,3,1.755,CSC(C)=NOC(=O)N(C)SN(C1CCCCC1)P1(=S)OCC(C)(C)CO1
7630,0.995656081040855,0.7396380530118544,0.0284130723094281,0.3440645123074023,0.3209050782801613,0.0108623524961243,0.0076191060958321,0.0101390340728975,0.3490452439227411,0.4579944435804622,9.134120781371808e-05,1.0,0.8198573499008222,0.3601319608304401,0.2475739222282599,0.9645855429053236,0.0114216469231458,0.5531146103739077,0.0257789910382356,0.0,0.9951925495232746,0.0179449798006093,0.0304697531665153,0.0243960032341917,0.0239506741958061,0.0035123978125444,0.060828762575967,0.4132596589343837,0.3944661831846134,Nc1[nH]c(=O)ncc1F,3,0.934814799,Nc1[nH]c(=O)ncc1F
3594,0.4394278474726918,0.7453800871685471,0.008008867950672,0.2883732247251806,0.3574748821040364,0.0126340903972739,0.0112408467469797,0.0052246875684245,0.3528866291083237,0.3310475157176402,0.0394734512273189,1.0,0.460981492267459,0.3569923285940347,0.1594635129772204,0.9487618936925456,0.0,0.6023452492625522,0.0072663924857671,0.0,0.7122065345646426,0.0154168328399009,0.0058443539862413,0.0881771096099518,0.0456588129002588,0.0052359735152472,0.0347353902295372,0.4883122257400969,0.0,Cc1ccc(C(C)C)c(O)c1,2,2.185504573,Cc1ccc(C(C)C)c(O)c1
8274,0.5740453039591771,0.940199163091048,0.0356222411369979,0.0318500258734914,0.4942526547650092,0.0623518392175369,0.1359690871058823,0.0612719868825444,0.3449387317237721,0.4286471331752073,0.0286976568648714,1.0,0.6593689690710448,0.3572735307006156,0.1745608373518469,0.8459384873293906,0.0200862138970232,0.5378015801522726,0.0383398286668701,0.0858951583658691,0.8558928219609999,0.0063445084526332,0.056635423570069,0.0636465731110259,,0.0069812980203296,0.174560844893407,0.4878245510881267,0.058108612137376,CS(=O)(=O)OCCCN(CCCOS(C)(=O)=O)Cc1ccccc1,1,3.005180513,CS(=O)(=O)OCCCN(CCCOS(C)(=O)=O)Cc1ccccc1
10099,0.9965229521234228,0.9361513293850025,0.0113541439854312,0.2186696292858799,0.41645424172224,0.032587057488373,0.4200408041844421,0.0101390340728975,0.3530980829281162,0.5009278330349518,0.009205005846731,1.0,0.8561951913205198,0.3573613741218791,0.40284156149959,0.8653139997494027,0.0119117249191058,0.5715978292005441,0.0103015391246565,0.0375914808583196,0.9966163899877176,0.0500414288301921,0.0422558513740636,0.0703616016236294,0.071686106072974,0.0141305353580117,0.9999563734895316,0.4131886606895436,0.1709511200158377,FC(F)(F)c1nc2c(I)cc(Cl)cc2[nH]1,0,4.159463169,FC(F)(F)c1nc2c(I)cc(Cl)cc2[nH]1
4749,0.5740623696468503,0.7668128672146183,0.0295651141154813,0.3090551284929162,0.4774000426397797,0.0482206709712987,0.0126155456420965,0.0347711700101809,0.3472263300224566,0.4001602227263763,0.0190403006249754,1.0,0.6059339492921965,0.3557745210128257,0.2572012426289666,0.9428374641329994,0.0059250464290919,0.52784284143472,0.0268242308866579,0.1289621745422768,0.856021347752412,0.0375722833088217,0.0306175190663636,0.2538915500873365,0.1210557604867751,0.0135137727643548,0.0348488170967132,0.4879007708354983,0.0662866213697602,O=C(O)CCCN1C(=O)c2cccc3cccc(c23)C1=O,2,1.850160522,O=C(O)CCCN1C(=O)c2cccc3cccc(c23)C1=O
9024,0.6024030815690022,0.941392459509312,0.0608444347671173,0.0320216030638699,0.532970227556164,0.0768151076857966,0.1359580926279729,0.0314481511338973,0.3449565803683275,0.4671693277160357,0.034971913519203,1.0,0.7310729804828384,0.3559500644186185,0.2702657441948653,0.8461012625575367,0.0355114692467968,0.5342850335363715,0.061223756757242,0.0235634225427433,0.8553421562212284,0.0413080119472276,0.0676101340556984,0.2324513821939313,0.1551142342632744,0.0143989271669299,0.1745610802979817,0.4878236837887887,0.0888037945445942,Cc1ccc(N=Nc2c(O)c(S(=O)(=O)O)cc3ccc(S(=O)(=O)O)cc23)c(C)c1,3,1.639907986,Cc1ccc(N=Nc2c(O)c(S(=O)(=O)O)cc3ccc(S(=O)(=O)O)cc23)c(C)c1
5799,0.4425327167020836,0.7571712728945941,0.092753221560205,0.2581835549792998,0.6029121418230575,0.1832519248735524,0.0113088568105566,0.1231519088489631,0.349069928540943,0.4233985625901573,0.1194077479149648,1.0,0.5888740129836686,0.3571716607892517,0.2006068302679146,0.9495330805315771,0.0850203057723923,0.3802838769153008,0.0841543794112892,0.0530777646239325,0.8558103622119724,0.0786264961248061,0.0934890849906789,0.3162536657990903,0.4398163432741108,0.0257053575988138,0.0348905796475432,0.4879823164342312,0.0,COc1ccc(C2CC(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3O2)cc1O,2,2.346241315,COc1ccc(C2CC(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3O2)cc1O
2643,0.5959620676147332,0.9361321757466984,0.0201666699657554,0.2562407748710669,0.4743098162961694,0.0126340903972739,0.066069327453104,0.0263202709174498,0.352969439555899,0.3551744882978127,0.0397479994135888,1.0,0.662215860498423,0.3570602271741724,0.2293570866108837,0.9489091259056812,0.0060587090966886,0.5150585649089015,0.0182970851816597,0.0439456013476431,0.734163000099829,0.025602933929826,0.038183224963129,0.143327504159581,0.0562755487149115,0.0084805876313649,0.2040105790341423,0.4883120683836768,0.1848398929999709,CC(C)(C)C(O)/C(=C/c1ccc(Cl)cc1Cl)n1cncn1,1,2.838,CC(C)(C)C(O)C(=Cc1ccc(Cl)cc1Cl)n1cncn1
13290,0.4405181501956403,0.9378582823323328,0.00730814149132,0.0157209276547275,0.4330520723632821,0.0223844605761725,0.1437071809647424,0.0195771861397209,0.3513604455447751,0.3755511104656613,0.0073150520623366,0.8997384443295211,0.8248466806554736,0.3574677875600957,0.3019029713242546,0.8234934084744793,0.0056513233957859,0.5261206878139417,0.0398556060415581,0.0836238253491196,0.85354434889054,0.0161929921688284,0.050406568703057,0.0716843065406138,0.0345428495674741,0.0052359735152472,0.204010621235804,0.4882537393580656,0.0,COP(=S)(OC)SCSc1cccc(Cl)c1Cl,1,3.668,COP(=S)(OC)SCSc1cccc(Cl)c1Cl
10032,0.5756577761589268,0.764657116400743,0.0386072566757061,0.2922850794512842,0.533606540062584,0.0371303743192227,0.0660682140003376,0.0547461497892543,0.3490700434874703,0.3834993164917104,0.0192231771562905,1.0,0.6957727109391888,0.3569870894590531,0.2458369468908288,0.9487246328096188,0.0059970441622643,0.5123516053791628,0.0350281065354429,0.1014821512705185,0.8556544379881358,0.0278351025354884,0.0564111247209288,0.242034829418966,0.2312576487559768,0.0105804675147421,0.2040105853267315,0.4880062710858045,0.1761427140675365,CC1N=C(c2ccccc2Cl)c2c(ccc(N/C(O)=N/CCO)c2Cl)N(C)C1=O,3,1.7637383780000002,CC1N=C(c2ccccc2Cl)c2c(ccc(NC(O)=NCCO)c2Cl)N(C)C1=O
8596,0.5769749487519713,0.7033598964114195,0.017834874007799,0.2839660618843297,0.4571758178609632,0.011719501361781,0.0073794688269718,0.0266521643844036,0.3252501333026546,0.2993364680602055,0.1057948091873851,1.0,0.4784677516444491,0.3607286026002951,0.1072063258988808,0.9670770727356344,0.0,0.4931083775592577,0.0161814622582209,0.1145282617065032,0.8532396895194393,0.0,0.0188971571254676,0.0283966337708862,,0.0,0.0347525713359423,0.4882402755076246,0.1153526951901985,CC(C)CCCCCCCCOCCCNCCC#N,2,1.906907361,CC(C)CCCCCCCCOCCCNCCC#N
2792,0.575177619465933,0.7410861837293502,0.0166867911082958,0.1126881733169348,0.403583879504689,0.0,0.1358733801896685,0.0299020392192443,0.3417802678591308,0.3304431820135827,0.0190403006249754,1.0,0.595326652042019,0.3596918830802404,0.1828554058751239,0.8450711678288624,0.0,0.5455169556194306,0.0252833102853756,0.1353210274906619,0.7167065788503857,0.0288820090740949,0.0266867056020374,0.0779110643279766,0.0274166778706938,0.0296779692896681,0.1745125496475797,0.5353678852235778,0.2681977875115979,C=CCN1CCc2nc(N)sc2CC1,1,2.71550153,C=CCN1CCc2nc(N)sc2CC1
742,0.4401166540940049,0.9379629457774108,0.00730814149132,0.0261733056091944,0.4380300789141215,0.0219008117552745,0.6409702723520296,0.0230910514654237,0.3524658694710763,0.4493893615550635,9.134120781371808e-05,1.0,0.5569160961086472,0.3574693652459212,0.2332942248903832,0.4906750614830079,0.0084974401027339,0.4739273523603431,0.0066306280418814,0.0622072743309023,0.8535346466686974,0.0089724899003046,0.020434157523066,0.1042948137152223,0.0072535438822354,0.0139625960406593,0.1399225278108296,0.4882608856720084,0.0,CO[Si](OC)(c1ccccc1)c1ccccc1,2,1.955873511,CO[Si](OC)(c1ccccc1)c1ccccc1
12345,0.5742296001154774,0.7477766171376061,0.0049367564678635,0.2655062429980711,0.4551830718165968,0.011719501361781,0.066027403311876,0.032559387698256,0.3524237044293186,0.3418053916755775,0.0489479309358998,1.0,0.5275607593116785,0.3571891629471819,0.1484952862220105,0.9496041018674476,0.0,0.3796170644427081,0.0044790862233077,0.1008326703613887,0.853600860521996,0.01366484520812,0.019086612824356,0.1617084684576858,0.0737783374074686,0.0052359735152472,0.2040017856834657,0.4882402942701142,0.0658796220916412,CCOc1ccc(Cl)cc1C(CN(C)C)C(C)CC,2,2.65236111,CCOc1ccc(Cl)cc1C(CN(C)C)C(C)CC
5053,0.6090393454160321,0.7615185507245145,0.0871988756705397,0.1172342255117901,0.6073157695321437,0.0964413419425974,0.1356847277241483,0.1247096215743477,0.3471290641077109,0.4589004845500635,0.0436768233245903,1.0,0.7553497628095018,0.3572321330303158,0.2422222728385554,0.8493114310866935,0.0526930868398381,0.5108580318590574,0.0972899193620803,0.16706168545196,0.8566172560962402,0.1257904635350744,0.123069051219651,0.2918024802080702,0.2723661105991761,0.0982155797692218,0.1745106069636244,0.4878862270562686,0.2673615756497563,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O,3,1.7308360880000002,CCN1CCN(C(=O)NC(C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CSC23)c2ccc(O)cc2)C(=O)C1=O
9176,0.5775874487963348,0.7204810983387612,0.0248342207882182,0.1191903223762467,0.4127675415113474,0.0,0.1356641717310645,0.034224729736283,0.3524241754992866,0.3690407122931994,0.0472650974277925,1.0,0.6134357008889668,0.362202676115633,0.1598500811076277,0.8490504676634233,0.0,0.5571354890771559,0.0316194033871517,0.0550633054280542,0.7226968293066114,0.0126890169052664,0.0397833718744701,0.0138713514545586,0.0345428495674741,0.0024334605870882,0.1745026071034346,0.5350171634981641,0.420152442103667,CCNc1nc(NC(C)C)nc(SC)n1,2,2.248443468,CCNc1nc(NC(C)C)nc(SC)n1
8534,0.5742332439392126,0.7282992684068108,0.0481165502088323,0.2878357443608571,0.505558012783276,0.0742607486384455,0.0065798306404974,0.0937060927517808,0.3488888146702388,0.3379398636291003,0.1148832904558637,1.0,0.568650465293817,0.3614094641460733,0.1213927564655671,0.970306462893871,0.0242348363867545,0.5012619058825437,0.0436558251468184,0.1707059475918821,0.855829482047191,0.0,0.0486936935519592,0.1545215819137377,0.036731425621566,0.0,0.0348263152058521,0.4879708767778248,0.1042170123166562,CC(O)CN(CC(C)O)C(=O)CCCCC(=O)N(CC(C)O)CC(C)O,2,2.136267469,CC(O)CN(CC(C)O)C(=O)CCCCC(=O)N(CC(C)O)CC(C)O
2200,0.4423430840172668,0.9392058008290676,0.0300837308735327,0.2635361750630458,0.5124097729404273,0.0605693770427848,0.0119630170582107,0.0164210811358595,0.3491462731639452,0.42829061943699,0.0083561779174827,1.0,0.5443132782525343,0.356677415877321,0.3005238510992933,0.947190020831895,0.0114845687697843,0.4135766811296227,0.0272947684129236,0.1260940111122556,0.8566413126551495,0.0934734342584268,0.0316740698767957,0.3458323988748289,0.1740733225519133,0.0335282860680797,0.034845502256955,0.4879247192624293,0.0,O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21,3,1.6941108219999998,O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21
673,0.5747153495824151,0.7423262193289164,0.005103030542964,0.3346435506388324,0.3432561118085586,0.0,0.0115528884002736,0.0051008047451051,0.6232689018560732,0.3389039027848717,9.134120781371808e-05,1.0,0.4883884173433666,0.3566585410103431,0.2620664922052637,0.9473099667959324,0.0,0.5244192362349815,0.0046299455828738,0.050673107861276,0.7152348804012421,0.0207210778369684,0.0067598773604484,0.093363424015879,0.0145070877644708,0.010729178520388,0.0175680038430226,0.5354241184353081,0.1272421391994059,c1ccc2ncccc2c1,1,2.5139882730000003,c1ccc2ncccc2c1
7125,0.574277800644065,0.9379930477758228,0.0196242997684039,0.2563050541239831,0.5873854427947554,0.0118621935246749,0.0126598690821347,0.0556365239841074,0.3472101943379265,0.3576775674319132,0.1087631915577485,1.0,0.4763758103601413,0.3558371747185057,0.1529525576786689,0.9431525383647508,0.0053748415262029,0.5467258418720087,0.0178049963183132,0.1717903167317382,0.8556464347171246,0.0208601163312768,0.0261382364181431,0.3895361160517402,0.0679443208032724,0.0112819549522427,0.034805232983738,0.4880204282184199,0.0960633511904933,CC(C)=CCN(CC=C(C)C)CCC(CCN(CC=C(C)C)CC=C(C)C)(C(N)=O)c1cccc2ccccc12,2,2.83238116,CC(C)=CCN(CC=C(C)C)CCC(CCN(CC=C(C)C)CC=C(C)C)(C(N)=O)c1cccc2ccccc12
12510,0.5756406150213274,0.9389126218407444,0.014184762168689,0.2668250308046412,0.5110663555582929,0.0126340903972739,0.0120205599525361,0.0293090664417496,0.3555680804893492,0.3549738627111031,0.0085390544487978,1.0,0.5270978948163731,0.3565946417520811,0.2536439676829278,0.9468571655598929,0.0056825382207575,0.5062941638140928,0.0128697401267936,0.1016479659436128,0.7184101489170713,0.095818743735804,0.0203854700616164,0.3111134426360817,0.0703176894610858,0.0497658233403585,0.0347354363454093,0.4883120703658996,0.1079335528612835,OC1(c2ccc(-c3ccccc3)cc2)c2ccccc2C2=NCCN21,1,2.911688828,OC1(c2ccc(-c3ccccc3)cc2)c2ccccc2C2=NCCN21
5556,0.4422367942791163,0.9378613452471226,0.0231952334765137,0.0243853566524145,0.3957274904688825,0.0449428602973822,0.1391447540457793,0.0359772892206416,0.3513557537020267,0.4588229729777752,0.0282712311306783,0.8617847167101469,0.6843549320100178,0.3625007209108776,0.1606107499571135,0.8419421403486952,0.0178402192545944,0.2609210396365953,0.0336560047412941,0.0622072743309023,0.9948840043882258,0.0,0.044342307753884,0.0149057371868254,,0.0,0.1745784507486557,0.4880936176654362,0.0,CC[S+]([O-])CC(C)SP(=O)(OC)OC,1,3.466112524,CC[S+]([O-])CC(C)SP(=O)(OC)OC
8399,0.5736640632278938,0.7107043759132217,0.0187177101684514,0.322129433053657,0.3705206325033745,0.011719501361781,0.0106783244972169,0.020161451859623,0.3527093624633199,0.3085202197680232,9.134120781371808e-05,1.0,0.5752187470863299,0.3574515978093675,0.1570496895357996,0.9510932797438468,0.0,0.5172528157221989,0.0169824536197266,0.0535126528546587,0.8532397097689773,0.0063445084526332,0.0189268364653688,0.0477330212320359,,0.0069812980203296,0.0347525762393108,0.4882403525159073,0.1942039776062398,NCCOCNc1ccccc1,0,5.428302039,NCCOCNc1ccccc1
4633,0.5911800433742533,0.7354985834946114,0.0129337476988855,0.2896110867226235,0.3722492970470132,0.0,0.0109449140679062,0.0122503963316724,0.3418113248271078,0.2968848495673348,0.0192231771562905,1.0,0.5924837651085177,0.3572400850580335,0.1819833419318994,0.9500227397025492,0.0,0.5619195053128303,0.0117347030405344,0.0308318529378149,0.8586003328440882,0.0051802694592421,0.0185516092900076,0.0612533319278681,0.0145070877644708,0.0069812980203296,0.0349000450544463,0.4858769927104439,0.2024749478207746,CC(c1ccccc1)N(C)N=O,2,2.437243061,CC(c1ccccc1)N(C)N=O
9042,0.5731419291783568,0.9409826227696148,0.0238167818048654,0.0319151730930097,0.3570856179477237,0.0208265225705754,0.1359209608728329,0.0085720004606992,0.3457896678602565,0.414561817704744,0.0175316273635084,1.0,0.7064509909772739,0.3572277518263052,0.2182860842130328,0.8463206213210411,0.0099489743934044,0.5449138916556158,0.024618810725382,0.0,0.8550193140543975,0.0109890109890109,0.0238713740028739,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.1745509649593426,0.4879909018766795,0.0959113208538861,Cc1ccc(S(N)(=O)=O)cc1,2,1.86304394,Cc1ccc(S(N)(=O)=O)cc1
5516,0.4428130191859598,0.937864795357303,0.0177200657178487,0.0307402432166047,0.4446832242076941,0.0448711045117825,0.1357487432655145,0.0197440351815832,0.351599753098083,0.5703262517452025,0.0379647779658519,0.8403003044586225,0.6426563453570185,0.3572161968192647,0.1834252825728338,0.8489778542996279,0.007764696462892,0.4688232953710556,0.0286884215441532,0.0214165510182173,0.8551102579428095,0.0144410045370474,0.0392770620327411,0.0755413421975971,0.0239506741958061,0.0052359735152472,0.1745026167339424,0.488106996609255,0.0,CCOP(=O)(OCC)Oc1ccc(SC)c(C)c1,0,4.508635942,CCOP(=O)(OCC)Oc1ccc(SC)c(C)c1
11508,0.4400965982806177,0.7042267289127924,0.011662938696332,0.2885990385598068,0.2393144360165433,0.0243535917590549,0.005297964007937,0.0252610819904528,0.3524658694710766,0.285614584089244,0.0193148488112453,1.0,0.5061179535012578,0.3624500654934664,0.089630327803794,0.9752932987221288,0.0,0.4919807414546969,0.0105817065067078,0.0311036371654511,0.853346060112475,0.0,0.0116278969113353,0.0129087470659252,,0.0,0.0347609981917491,0.4881975911903951,0.0,COC(C)CO,3,1.198194713,COC(C)CO
11896,0.442308532192085,0.7399493712987795,0.0140659949721886,0.2753902860709004,0.4700922128606841,0.0353011962482369,0.0660693295602887,0.019454453114988,0.3490968278330172,0.4561414517025314,0.0584224106444807,1.0,0.5842250428800472,0.3574575641081615,0.1896882458371557,0.9507420122849912,0.0,0.3953774277485883,0.0127619834413893,0.0219728006738215,0.8565427791157173,0.0161929921688284,0.0309216646655108,0.1537248854589227,0.0391354703986418,0.0052359735152472,0.204010579109684,0.4879380041571308,0.0,CCCCC(CC)COC(=O)COc1ccc(Cl)cc1Cl,2,2.574363708,CCCCC(CC)COC(=O)COc1ccc(Cl)cc1Cl
4721,0.5740549528711403,0.7490376512589108,0.0080405392030721,0.3071526695682803,0.4379580579736281,0.0118621935246749,0.0112251045700283,0.0126500513786984,0.3491269859396684,0.3568765625537206,0.0496900265284907,1.0,0.5066234639769275,0.3570128317672913,0.179210006746567,0.9489453593691852,0.0,0.513570168403001,0.0072951276018749,0.0778936313821091,0.8556559521294591,0.025577702784459,0.0132936073576003,0.1728660296142715,0.0562755487149115,0.0138395559296488,0.0348051403518375,0.488020805319668,0.082206873861246,CC=C(C)C(=O)N1CCCc2cc(C)ccc21,2,2.018024934,CC=C(C)C(=O)N1CCCc2cc(C)ccc21
1570,0.4428235103240923,0.7404921815971626,0.0355905698845978,0.2906625610141685,0.3686470853775571,0.0716596736948607,0.0059534808856775,0.0436842304565909,0.3484955758830728,0.4938027757617706,0.0090982735100735,1.0,0.6121723106584304,0.3617942173400918,0.2008973728073657,0.9713826685801962,0.023649167569475,0.4086383703439236,0.0322910867261722,0.0,0.8569850997119283,0.0,0.0351176786023458,,0.0575264994862477,0.0,0.0348698441418034,0.487858403915716,0.0,COC(=O)C(=O)C(O)C(=O)OC,3,1.3427285530000002,COC(=O)C(=O)C(O)C(=O)OC
12563,0.4401942840673969,0.7033555578876013,0.0153170094419921,0.2889353769589372,0.3318543912398896,0.0360730931208359,0.0053119001045686,0.0381102884387411,0.3524240742948678,0.2927037751056085,0.0295314241124171,1.0,0.5066633932679988,0.3624460375622413,0.0991380878824326,0.9752622251450048,0.0,0.4942098145704321,0.0138970205276485,0.0289035036829259,0.8534048733676076,0.0,0.0185194925304807,0.0177260087169334,,0.0,0.034768384322675,0.4881890548461308,0.0,CCOCCOCC(C)O,3,1.200972421,CCOCCOCC(C)O
9555,0.6024066440056706,0.7410135989684288,0.0487974821354341,0.2900093291354286,0.4714339025561928,0.0476246821355519,0.0107066872463019,0.037276332983522,0.3468506422228216,0.4449497941087295,0.0192231771562905,1.0,0.7080284205082719,0.3574150628014826,0.2176223736577732,0.950916003556636,0.0224875988884917,0.3789950337579376,0.0442736301431367,0.0573707352497811,0.9952017139518744,0.011912857576339,0.0554847968086036,0.0814811895070423,0.0717387012358108,0.0052359735152472,0.0349622832355278,0.4852851631476892,0.2363432972810695,CNC(=O)C(N=Nc1ccc([N+](=O)[O-])cc1OC)C(C)=O,2,1.924673517,CNC(=O)C(N=Nc1ccc([N+](=O)[O-])cc1OC)C(C)=O
9081,0.577139971267701,0.5104218738187888,0.0188364773649517,0.3209943436253631,0.2363822512865371,0.0,0.005935687268964,6.257541731269304e-05,0.3250547313511073,0.316163100471619,0.0190403006249754,1.0,0.5930690893729846,0.3616082393495572,0.2371170330978649,0.9723044592775968,0.0,0.4998108832992196,0.017090210305131,0.0561790697707233,0.7232458685799061,0.0,0.0112581581557316,,,0.0,0.0177938386725124,0.5348319008262914,0.3531898708601989,N#CCCC#N,1,2.25036578,N#CCCC#N
6118,0.60454932424689,0.937973383066305,0.0201666699657554,0.2565084686910667,0.5570791072808414,0.0126340903972739,0.0119320024884782,0.0203817662843466,0.3528204382977752,0.3831010908752246,0.097062425071395,1.0,0.5088008920456029,0.3567252816753512,0.1882800951756211,0.947490503439152,0.0053748415262029,0.5214824575546158,0.0182970851816597,0.0480280167497522,0.7428522628708745,0.0533039125294043,0.0273802266099888,0.2576135918564873,0.1016902892127232,0.0256150626222311,0.0347354558838114,0.4883119276436126,0.1220464162423214,CC(C)(C)CC(C)(C)c1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)c2ccccc2)c1,2,2.20555716,CC(C)(C)CC(C)(C)c1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)c2ccccc2)c1
3699,0.1416016168846974,0.7395907133738479,0.0,0.3189802956422516,0.4022846985419838,0.0,0.0115224200642721,6.257541731269304e-05,0.3548293664026617,0.2957817803709293,0.0197823962175663,1.0,0.3896827263819437,0.3568944438737801,0.2132312088260972,0.9483246717981888,0.0,0.5834038454830033,0.0,0.0,0.5931387038608302,0.0188507852378826,0.0,0.1523331381577394,0.0239506741958061,0.0130272794573251,0.0028498059531518,0.7852499806868127,0.0,Cc1ccccc1Cc1ccccc1,2,1.775339197,Cc1ccccc1Cc1ccccc1
4708,0.5770048904856753,0.93793970928536,0.0372335161028523,0.256561502844803,0.5558888606177107,0.0581984034240993,0.011176733424369,0.0123791035906664,0.3253595861227994,0.4121396284761786,0.0392804520072678,1.0,0.5921438064398439,0.3572319488928789,0.2366763652921494,0.9499383857543818,0.0178577838079798,0.3710866499692288,0.0337817208742658,0.0774155181470235,0.8566567721048616,0.1363959369695597,0.0452758845928809,0.2829837155357713,0.0973919595046583,0.151806386318185,0.0348515270657619,0.4877145428285486,0.0711406157588275,CC1(C)C(C=NOCc2ccco2)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1,1,3.688817671,CC1(C)C(C=NOCc2ccco2)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1
1606,0.9956243571253192,0.9371959574693612,0.0147667214315406,0.0303682895050179,0.2082782778593159,0.0337848226504135,0.1358140851261606,0.0117466245016065,0.3484405098988512,0.4581987473493962,9.134120781371808e-05,0.8106868073692383,0.8022842098972784,0.3674385142378351,0.1729092035523102,0.8680374670565331,0.0076225962783748,0.5804330897933484,0.0169213914979975,0.0291569930313105,0.9948867133344526,0.0,0.0228430957525257,,,0.0,0.1650861230269092,0.4132905092222455,0.0,CP(=O)(O)F,1,2.514162428,CP(=O)(O)F
5782,0.5758756109025469,0.9378638494064722,0.0242720560581167,0.0293733775740828,0.4447280514214246,0.0336788742236962,0.1357960438552291,0.0288622885296107,0.3514606923046777,0.4591629505589621,0.0485664120816592,0.8591062029032689,0.7080694852002204,0.3596779568251018,0.1781853879437019,0.8493906411510782,0.0075394442534882,0.464958826854077,0.0346329986889603,0.0514484341479737,0.8547055365858871,0.0144410045370474,0.0464339712058808,0.0488379495220399,0.0217606316467063,0.0031415841091483,0.1745017059182644,0.4881259633025467,0.1412806999616796,CCOP(=O)(CC)Oc1cc(C)nc(SCC)n1,1,3.76391443,CCOP(=O)(CC)Oc1cc(C)nc(SCC)n1
2216,0.5752082602117607,0.942332617832756,0.0394307092381084,0.0312146712495171,0.4846838536105325,0.0453228064925242,0.1359437901143594,0.0362202861747339,0.3468079733407065,0.4446833686089385,0.0073150520623366,1.0,0.7740593237004789,0.3585228709527672,0.2875929126169224,0.8449050639281367,0.015812355888072,0.5311409614435667,0.0489287189526049,0.0579415382563476,0.8557267994202423,0.049016781266059,0.0580671883414491,0.1104520536266862,0.0962106536458378,0.0511727047306676,0.1745521050886909,0.4879309072557918,0.1752945156359556,CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O,1,3.630494817,CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O
7273,0.4414134217999856,0.9365882273757844,0.0147667214315406,0.1140369348987996,0.4829367221221829,0.0244962839219488,0.1358736255369371,0.0110708833688522,0.3490802489763189,0.3666904511653269,0.0773713700616424,1.0,0.5195836936923236,0.3567093009535301,0.1896553901793445,0.8450322346675333,0.0,0.5373096045154806,0.0235412438713384,0.0730162464883231,0.855647285711188,0.0241434709302762,0.018496146270145,0.1360409460755056,0.0988467927540311,0.0173599494968291,0.1745125520772028,0.4880126078875758,0.0,CC(C)(C)c1cc(C(=O)c2cccs2)cc(C(C)(C)C)c1O,2,2.2908120430000003,CC(C)(C)c1cc(C(=O)c2cccs2)cc(C(C)(C)C)c1O
8225,0.9956565354552188,0.7301941542584084,0.0197351491518042,0.2797803953613906,0.5184595714300404,0.0463062409072552,0.0109872467935275,0.0612252173651733,0.3488888175326646,0.4594112451958669,0.0754196314701397,1.0,0.5938268836762047,0.357229274939567,0.1710640902622658,0.9499262290431444,0.0,0.4297567536142518,0.0179055692246906,0.1669551615359615,0.9951929587196484,0.0273101298413936,0.0391573649078026,0.2071380781551517,0.0257724477563521,0.0391431022960544,0.0608287895327234,0.4132594987120934,0.1028314885393037,O=C(CCCN1CCN(C(=O)OC2CCCCC2)CC1)c1ccc(F)cc1,2,2.542308926,O=C(CCCN1CCN(C(=O)OC2CCCCC2)CC1)c1ccc(F)cc1
10961,0.4422530986788551,0.7138142746671262,0.0147667214315406,0.3144213643231818,0.3661866720572365,0.0244962839219488,0.0098150274526461,0.0112589689847476,0.3472907402999373,0.4153710772653802,0.0496900265284907,1.0,0.4924846045054522,0.358369205505467,0.1426021339562097,0.955511423585798,0.0059250464290919,0.5857068867965615,0.013397747885275,0.0265811120099755,0.8556555325482748,0.0,0.0112157173375923,0.0714408628220744,0.011975337097903,0.0,0.0348385515620571,0.4879530143548207,0.0,CC(C)=CCCC(C)=CC(=O)O,2,1.65771721,CC(C)=CCCC(C)=CC(=O)O
4653,0.5777352432608709,0.9379052546284692,0.035642035669748,0.2580480253553422,0.5999554999143171,0.0,0.0085115945540082,0.0686205524897457,0.3526750266888699,0.3706648501091577,0.2768734840684556,1.0,0.4799338860388319,0.3598839154091187,0.1161836095957853,0.9629808378221062,0.0,0.5043219525538091,0.0323377812898475,0.202652153852015,0.7218471043786364,0.051062290318154,0.0545415700460925,0.1347005994979076,0.0176765921267132,0.0185178387957772,0.0178312896375419,0.5349791327096483,0.2387543675207067,CC(C)(C)CC(C)(C)Nc1ncnc(N(CCCCCCNC2CC(C)(C)NC(C)(C)C2)C2CC(C)(C)NC(C)(C)C2)n1,3,1.782789978,CC(C)(C)CC(C)(C)Nc1ncnc(N(CCCCCCNC2CC(C)(C)NC(C)(C)C2)C2CC(C)(C)NC(C)(C)C2)n1
10072,0.4408724631030329,0.7412545307923706,0.0313347453433361,0.2586363615103413,0.4236155043028861,0.0613412739153838,0.0066842023350945,0.0532678371652801,0.3526015019651186,0.3778981715130672,0.0942571406334691,1.0,0.5296645719798955,0.361293364977239,0.1205340022808825,0.9695112138648968,0.0304782262979326,0.5155182434129097,0.0284298054991828,0.0289035036829259,0.8540439914212156,0.0187708746906008,0.0308762605582548,0.0532655611862488,0.088255949006193,0.0057002059640366,0.0347969369585765,0.4881431745076235,0.0,CCCCCOC1OC(C)C(O)C(O)C1O,2,1.825689415,CCCCCOC1OC(C)C(O)C(O)C1O
11751,0.5735582085938848,0.7051259580298673,0.0309032245293849,0.2747133940299477,0.3669249331728763,0.0,0.0072628379333781,0.0199105644459207,0.3524254227520009,0.2174479031577796,0.0474637397507181,1.0,0.4698323142494892,0.3607462529991858,0.0813138514394565,0.9671999372661862,0.0,0.7218645321775244,0.0280382895422136,0.0,0.4313195661052794,0.0,0.0170906770718852,0.0554854058182344,,0.0,0.0174441660261005,0.5357255773996035,0.2680835508097458,NCCCCC(CN)CCCN,2,2.357994994,NCCCCC(CN)CCCN
2354,0.439427849106673,0.7541470181596398,0.008008867950672,0.2881732263093104,0.3575809971143406,0.0126340903972739,0.0112828816763601,0.0052246875684245,0.3529005352008175,0.3304353479569563,0.0394734512273189,1.0,0.460981492267459,0.3569534803579068,0.1594635129772204,0.9485732053298616,0.0,0.5980708515044648,0.0072663924857671,0.0,0.7122069772898164,0.0154168328399009,0.0058203025280227,0.0716843065406138,0.0575264994862477,0.0052359735152472,0.0347353902566131,0.4883122256211767,0.0,Cc1c(O)cccc1C(C)C,2,2.26824563,Cc1c(O)cccc1C(C)C
9015,0.5740526474250325,0.7272140062073239,0.0080405392030721,0.2921890915573593,0.3162189437773119,0.0118621935246749,0.0660243518696539,0.0301633006862846,0.3490332122308752,0.3577176011847294,0.0205244918101572,1.0,0.6255213263312801,0.3635769091186265,0.142203821920863,0.9811264811430152,0.0,0.497992702237236,0.0072951276018749,0.0572634389105794,0.8556504138581049,0.0,0.0182498059288429,0.0243960032341917,,0.0,0.2040017809138593,0.4880208736052288,0.1442622713687234,CCN(CC)C(=O)CCl,1,2.476022549,CCN(CC)C(=O)CCl
4309,0.5773109642134397,0.7396943856982089,0.0362081593063995,0.2805530497965492,0.5253766574057427,0.0,0.0660860080248042,0.0470722996169861,0.3526141223389016,0.3719880786799856,0.048388711874624,1.0,0.6258545169754502,0.3574460647422996,0.2055257268097051,0.9507666874423936,0.0,0.5420868105819228,0.0328514214902749,0.131392672975397,0.7217153977724069,0.04099453562436,0.0587655326860231,0.1857376889429511,0.0962257748290131,0.0224271488745732,0.2040106123344052,0.5351067242964384,0.316581798689509,CCN1CCCC(Nc2cc(C)nc(/N=C(\N)Nc3ccc(Cl)c(Cl)c3)n2)C1,2,2.608236165,CCN1CCCC(Nc2cc(C)nc(N=C(N)Nc3ccc(Cl)c(Cl)c3)n2)C1
5797,0.5742584996897782,0.7260451104618361,0.010574239395079,0.2807426289149582,0.3451841723974597,0.0126340903972739,0.0050970815914507,0.0609975648243149,0.3527273273068785,0.2748754539604943,0.0090066018551187,1.0,0.5696616984298363,0.3625872224544346,0.1227524505913168,0.9763874379944724,0.0,0.5360040461772644,0.0095939368905012,0.169590183249213,0.7122838758071478,0.0347879755715306,0.0204992250665659,0.042623743686067,,0.0286542500045655,0.034735309793933,0.4883121885449258,0.2770335349819329,OCC1CN2CCN1CC2,2,1.713415114,OCC1CN2CCN1CC2
176,0.4423049208063927,0.7145583259217557,0.0104119242265286,0.3071677817370392,0.3392141055306537,0.0235816948864559,0.0095585413440775,0.013284044807376,0.3490399603302237,0.4118691705017936,0.0379892600421372,1.0,0.5152304521268286,0.3586888434162013,0.1556474179047399,0.9570286067650052,0.0,0.4092219551917226,0.0094466694204486,0.0265811120099755,0.856516411416887,0.0051802694592421,0.0118765698196272,0.0683662632514844,0.0072535438822354,0.0157079205457417,0.0348405947457267,0.4879505347467919,0.0,COC(=O)C=C1CCCC1,2,1.6200945430000002,COC(=O)C=C1CCCC1
8999,0.4413979854442402,0.7307220306476783,0.0067578534808685,0.2780327235554096,0.357201045589362,0.0118621935246749,0.0100330127123008,0.0059087712177403,0.3472886872864328,0.3155257207968267,0.0394734512273189,1.0,0.460981492267459,0.3581704872178068,0.1594635129772204,0.9544975562793142,0.0,0.5256449795042056,0.0061313553995079,0.0280895348853616,0.8556416728619887,0.0154168328399009,0.0058237091631635,0.0912074114891395,0.0426752498792811,0.0090689721554932,0.0348050371429947,0.4880212001128973,0.0,C=C(C)C1CC=C(C)C(=O)C1,3,1.46492342,C=C(C)C1CC=C(C)C(=O)C1
1699,0.5751777976286336,0.9378652927553914,0.0264296601278726,0.0307405457195279,0.4543898009038231,0.0448711045117825,0.1357304977930059,0.0180369844099845,0.349025620801275,0.5704051194245536,0.0506149986523966,0.8329274071102287,0.650100040201214,0.3584692186285784,0.1670987064500436,0.8698213810246914,0.007764696462892,0.4626122187556439,0.0275030980047053,0.1066190359152297,0.8558345747632633,0.0166750357136659,0.0460181644558889,0.0716642981538212,0.0217606316467063,0.0040557676451471,0.1650821907339463,0.4879593554079684,0.0707185603571269,CCOP(=O)(OCC)Oc1cc(C)n(CC)c(=O)c1,0,5.251785378,CCOP(=O)(OCC)Oc1cc(C)n(CC)c(=O)c1
1377,0.5735292024434415,0.9378605669038742,0.0219323422870603,0.0240878799484968,0.3359449567809988,0.0343488374602849,0.1391547281424954,0.0195451064924875,0.3472917198100292,0.4338434796960111,0.0103079165089854,0.8664325545281286,0.7884137579852835,0.3635228306048722,0.1779635189300739,0.8417361634690662,0.0066715834648809,0.544223668273007,0.0325101919864944,0.061393305533338,0.8556763867463253,0.0,0.0371932081278258,,,0.0,0.1745780031327192,0.4879896475242404,0.1199800378446931,COP(=O)(NC(C)=O)SC,2,2.340126516,COP(=O)(NC(C)=O)SC
5864,0.5769776866896554,0.9356675675869442,0.0107009244046794,0.2575086590209086,0.4978311160886998,0.0,0.0125560212981058,0.0258805895575799,0.3253975801180682,0.3289825070249422,0.0489479309358998,1.0,0.4624442244690809,0.3558620474724001,0.1768186348733415,0.9432756436019212,0.0,0.5017405037096005,0.0097088773549325,0.0,0.7231007256275619,0.0220989586662641,0.0124121545065314,0.213587663873106,0.0318070413705537,0.0112819549522427,0.0177829967965747,0.5348754108742184,0.0973482337567538,CC(C)=CCC(C#N)(CCN(C)C)Cc1cccc2ccccc12,2,2.602710945,CC(C)=CCC(C#N)(CCN(C)C)Cc1cccc2ccccc12
69,0.5749600925544833,0.7469425136558945,0.0268572220352738,0.2902115344068384,0.4040415210990261,0.0243535917590549,0.0109329525419974,0.0174823222339873,0.3526531911153099,0.3881764451689284,0.0289722050511413,1.0,0.6290768411273027,0.3572222516889826,0.2010306526158975,0.9499516194100732,0.0,0.4063737283584792,0.0243673784594385,0.0529704682847307,0.8537215507874399,0.0289093890106091,0.0253130990196582,0.1143027590605116,0.0673185671052542,0.0081038343200477,0.034756939572351,0.4882142303135329,0.1691670920653146,CCC1N=C(O)c2cc(N)ccc2O1,2,2.00733225,CCC1N=C(O)c2cc(N)ccc2O1
10921,0.4423417177936919,0.9378054063921244,0.0156139274332429,0.2516105316312984,0.4415382989230062,0.0345101948086376,0.0105489430732599,0.0060968568336358,0.3491515295600747,0.4173267190332132,0.0579548632381597,1.0,0.5243848211777805,0.3577396281782907,0.1987244297887999,0.9524172869911692,0.0,0.3681247826624774,0.0141664122411594,0.0724089952772026,0.8565829897058254,0.0740887701967468,0.0193410669688366,0.1328992960560521,0.0737783374074686,0.034533556990424,0.0348443075641061,0.487911728110233,0.0,CC1=C2C(=O)OC(c3ccoc3)C2(C)CCC1,1,2.928259385,CC1=C2C(=O)OC(c3ccoc3)C2(C)CCC1
4831,0.5756718460543897,0.7498890106890453,0.0111126506858805,0.2980276714619145,0.4949494922703967,0.011719501361781,0.0660274764589657,0.049456578597841,0.3545089495882886,0.3768541345962485,9.134120781371808e-05,1.0,0.6157694648972022,0.3572442566366445,0.2346847504350906,0.9498948315170378,0.0,0.4158147698569439,0.0100824338643343,0.1364996784949804,0.8539619094777188,0.0384008452888707,0.0343658069121748,0.2580085685103334,0.0940485987990575,0.0221647215388346,0.2040017872912426,0.4882401401194151,0.17593412404912,CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1,1,3.336651875,CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1
6522,0.9956564008644724,0.9379993953842576,0.0437538351907203,0.2603891076201193,0.4699742092745919,0.0581684344319301,0.0110292721980479,0.0242727063985627,0.3472294622538076,0.4179833019691857,0.0267459182733686,1.0,0.756153344013331,0.3571831146147614,0.2595403074318064,0.9496938350226964,0.0350438164651972,0.3937265405916159,0.039697562902965,0.0524282837148027,0.9951929000645204,0.0646190401766794,0.0493516687627837,0.1383335653980118,0.1023021666485004,0.0235344615015765,0.060828782585201,0.4132595032645632,0.1796953391316725,NC(=O)C1CC2(NC(=O)NC2=O)c2cc(F)ccc2O1,2,1.901889366,NC(=O)C1CC2(NC(=O)NC2=O)c2cc(F)ccc2O1
748,0.3459284486269689,0.7477418571780463,0.0,0.282762814501782,0.269368765127937,0.0,0.0663338046499605,0.0060065829364983,0.3524582555571431,0.337380920831937,9.134120781371808e-05,1.0,0.5964067070658907,0.3599832431161588,0.4500335123598875,0.9621372561456336,0.0,0.6839677165618061,0.0,0.0,0.5978658326808041,0.0,0.022362828892492,0.0182557251738753,0.0145070877644708,0.0,0.2040305265328887,0.7898066790463483,0.0,ClCC(Cl)=C(Cl)Cl,1,2.710868959,ClCC(Cl)=C(Cl)Cl
6934,0.4399137855826378,0.7300078522422845,0.00365407074566,0.2270818408873774,0.4819285063456652,0.011719501361781,0.2091794570450011,0.0121294814454369,0.3524354144837957,0.3068277807930828,0.1133175503044632,1.0,0.4673335281387656,0.3570264741908531,0.1529480214811897,0.9489603274596442,0.0,0.5004690037670279,0.0033153140209407,0.0522213511292172,0.8533591697868113,0.0136396140627531,0.0125040528362433,0.2202726395924422,0.0349164124699611,0.0282603357094624,0.5908965433666936,0.4882403538024846,0.0,CCCCCCOC(CBr)c1ccc(C2CCCCC2)cc1,1,3.167164862,CCCCCCOC(CBr)c1ccc(C2CCCCC2)cc1
9256,0.5747257986422423,0.7452693061772258,0.0250717551812189,0.2869271122075691,0.4769620921946238,0.0354247838441305,0.0660274319015801,0.0162971983125401,0.347309044370877,0.4080077802084656,0.0190403006249754,1.0,0.6458172670426007,0.3571356801066875,0.2804123102603141,0.949514635915251,0.0117990747112911,0.397487569871631,0.0227474362888597,0.0463115495032625,0.8558893264968966,0.0491954466717532,0.0309887250142247,0.2212781064145856,0.1191904393829818,0.0195013168733187,0.2040017866229073,0.4879108741694231,0.0622377649286402,CC(C(=O)O)c1ccc2oc(-c3ccc(Cl)cc3)nc2c1,1,3.4077350460000004,CC(C(=O)O)c1ccc2oc(-c3ccc(Cl)cc3)nc2c1
11109,0.5774393544550216,0.7549593324077366,0.1879015815831666,0.2780304691620113,0.743011815728951,0.155752309565972,0.0128479257924027,0.1836606792698013,0.3470118510318312,0.428863869940453,0.2049811144302925,1.0,0.6399333916964965,0.355906273755858,0.1964394830927878,0.943491645586577,0.1256613391780008,0.5092721202944419,0.1704818519782329,0.3245376839025138,0.8574595092469934,0.1140409285941583,0.1876989469746894,0.0,0.0,0.0778680146336566,0.0349169037125883,0.487970734727074,0.218261260644173,CC(C)CC(NC(=O)C(Cc1ccc2ccccc2c1)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NCC(N)=O,0,4.422424363,CC(C)CC(NC(=O)C(Cc1ccc2ccccc2c1)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NCC(N)=O
12715,0.5815821433080861,0.7505692006475094,0.0390110651438072,0.2964440756995629,0.4972905013742261,0.0476246821355519,0.0660681453212563,0.0242324259136788,0.347212582988908,0.4681098684556362,9.134120781371808e-05,1.0,0.7511874517830306,0.3570669060645019,0.3100090810195018,0.949167002581527,0.0223204532188434,0.410230692219854,0.0353944792658177,0.0728504318152288,0.9952018031398552,0.0265535310873126,0.0544953160321191,0.1948074126577343,0.1188284901907998,0.0104719470304945,0.2040105817025112,0.4852850792190011,0.1056391092150387,COC(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1[N+](=O)[O-],2,2.351577074,COC(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1[N+](=O)[O-]
3635,0.4394238040870308,0.7454563849559371,0.008008867950672,0.2832724589533921,0.3607578458841398,0.0126340903972739,0.0112357207842105,0.0052246875684245,0.354848712520948,0.3013912643429771,0.0375217126358162,1.0,0.4710602384416982,0.3570041771776668,0.1856911349071873,0.9488534943610988,0.0,0.5933852929118619,0.0072663924857671,0.0,0.7113065773276278,0.023850946298045,0.0059021263312494,0.1307316038130467,0.0345428495674741,0.0171531585732289,0.0347353360068247,0.4883122731926418,0.0,OC1CCCc2ccccc21,2,1.961347841,OC1CCCc2ccccc21
8574,0.4394278580863251,0.7399547315271453,0.008008867950672,0.3368837067294215,0.3574804429591109,0.0126340903972739,0.0114889400420812,0.0052246875684245,0.3416239066962643,0.3401126534297655,9.134120781371808e-05,1.0,0.4787549933381174,0.3567930569984835,0.2169144943476239,0.9477945144690152,0.0,0.6038441540342159,0.0072663924857671,0.024338748829441,0.7122063514599154,0.0144410045370474,0.0058561510162644,0.1124787379539103,0.0239506741958061,0.0052359735152472,0.0347353904535289,0.488312226249436,0.0,C=Cc1ccc(O)c(C=C)c1,2,1.725424105,C=Cc1ccc(O)c(C=C)c1
8607,0.576977293095237,0.9379842551483834,0.0107009244046794,0.2519930713451678,0.5367304200170668,0.0,0.0126285677066846,0.0248638098914518,0.3253947425859624,0.3384350681321119,0.088330040955405,1.0,0.4465322205818661,0.3558333110371447,0.1644812788596669,0.943138961556926,0.0053748415262029,0.5033951331599876,0.0097088773549325,0.0858951583658691,0.7231033229821555,0.0208601163312768,0.013140832860238,0.2898689705816973,0.0502005168008792,0.0112819549522427,0.0177830049187228,0.5348755403629808,0.0824505926582678,CCC(C)C(C#N)(CCN(CC=C(C)C)CC=C(C)C)c1cccc2ccccc12,2,2.701811829,CCC(C)C(C#N)(CCN(CC=C(C)C)CC=C(C)C)c1cccc2ccccc12
7495,0.5736631910138226,0.9349738008637468,0.0230725073734634,0.2695879240174413,0.4338873272439547,0.0126340903972739,0.0660691556249465,0.0174399005880351,0.3529804527709787,0.3478838264735395,0.047921164468303,1.0,0.6395996812480227,0.3572182186257203,0.1867115757486422,0.9496834023269046,0.0060587090966886,0.622913188291869,0.020933532084553,0.0528631719455289,0.7113072863881733,0.0174717961865183,0.0298054783200156,0.0991158672616313,0.0737783374074686,0.0045344860777466,0.2040105759060897,0.488312130172716,0.1357841484973341,CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1,1,3.241388268,CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1
10152,0.5740440571805665,0.7051351207926374,0.0253092895742195,0.3161716165282418,0.3345352372290951,0.0379022711918217,0.0038051203028196,0.0603865407668157,0.3524258177424204,0.2662046665402373,9.134120781371808e-05,1.0,0.5802903161838923,0.363833865414402,0.0993515278990396,0.982561609116606,0.0,0.5510436398042653,0.0229629496596684,0.0858951583658691,0.7120012102665263,0.0,0.0241562885304332,,,0.0,0.0347537225361848,0.4882608549198945,0.1335320464405542,OCCN(CCO)CCO,3,1.431014583,OCCN(CCO)CCO
6170,0.4426497481426268,0.7307746160558511,0.0244779191987173,0.2883618809338342,0.5021618324834204,0.0588828911346929,0.0111550952460737,0.0378295511465354,0.3488887211014155,0.4232475158679342,0.0385383564146769,1.0,0.5381765364810316,0.3572669320194597,0.2063370446489333,0.9501164267425783,0.0121174181933772,0.418193577643233,0.0222086528618379,0.0,0.8569028539520749,0.0103605389184842,0.0315647915077549,0.1892452021204495,0.052874031517402,0.0139625960406593,0.0348612899636242,0.4878635197250845,0.0,CC(COCC(C)OC(=O)c1ccccc1)OC(=O)c1ccccc1,2,1.946362724,CC(COCC(C)OC(=O)c1ccccc1)OC(=O)c1ccccc1
3204,0.4422894203654421,0.7457227885334955,0.0184207921772006,0.3036447214866825,0.422352217634805,0.0362157852837298,0.0109262787346535,0.0179377671254238,0.3491424439140621,0.4306274356483046,0.0482058353433089,1.0,0.5163809902731549,0.3572517151874265,0.1677935690507648,0.949994485951909,0.0059250464290919,0.4148411660733153,0.0167130619062157,0.0,0.8565243537760817,0.0115556796277628,0.0183787427740552,0.1047029858151132,0.0345428495674741,0.0060459814369954,0.0348409058174329,0.4879419947266383,0.0,CCCCCCOC(=O)c1ccccc1O,3,1.47184694,CCCCCCOC(=O)c1ccccc1O
2325,0.9956566600354628,0.7557708835226591,0.0393554900136582,0.2820629238642195,0.5283878588472671,0.0464821489441074,0.0660275138795667,0.0346439401496483,0.3473358207319306,0.4747065322299237,0.0185727532186544,1.0,0.7618827345535775,0.3568622287432816,0.2766462474346036,0.94832880024322,0.0106608972151296,0.394357274498887,0.0357069736534903,0.1060482329086633,0.9953537945940708,0.0466088675480005,0.0640290360730478,0.2625595391758686,0.1418244953569373,0.0203168284596312,0.204001789629337,0.4132594415841899,0.1843059618799913,O=[N+]([O-])c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1,2,2.306194415,O=[N+]([O-])c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC1CCOC1
9540,0.5742210524229472,0.7562648706603375,0.0098735129357271,0.2763411092471047,0.5215334028600289,0.023439002723562,0.0125519771217553,0.0763802369282955,0.6251845558066954,0.3256544510147744,0.0277726847409654,1.0,0.5220032273240748,0.3558524268267947,0.1656903292028828,0.9432282170975168,0.0,0.4956561301835205,0.0089581724466155,0.1145268778211588,0.8533986014848527,0.0340118162426031,0.0279825183975037,0.2754252359190378,0.0575264994862477,0.0311510774440423,0.0347622580415427,0.4881905799093735,0.1024150610441693,c1ccc2c(C(CCN3CCOCC3)CCN3CCOCC3)cccc2c1,2,2.716428983,c1ccc2c(C(CCN3CCOCC3)CCN3CCOCC3)cccc2c1
8594,0.5880136624264252,0.941016175760076,0.0366198855876006,0.0319091131685216,0.4991425729608368,0.0326887160952503,0.135921106568979,0.0206510865890209,0.3456970908940532,0.4233669716166251,0.0359213677193943,1.0,0.7342338489280265,0.3572287414588275,0.252532066036987,0.8463195267288751,0.015812355888072,0.5355877759725985,0.0362349814119717,0.024338748829441,0.8557253017629338,0.056575305684789,0.0499673911876672,0.2064653572942099,0.0920683606270011,0.0376552400402946,0.2040017902105986,0.4879326690116966,0.1556855559490961,CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,2,2.086172308,CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
6396,0.5764434324645384,0.9412359470989492,0.0540707456600486,0.0315730405829645,0.5175473099253024,0.0679899123434873,0.1359127952778343,0.0446454900836287,0.3467560031381969,0.4490038618490841,0.0175316273635084,1.0,0.795702797932586,0.3572646702508815,0.259029075436826,0.8463979222765822,0.0267196045658405,0.3932393436892957,0.0520680303873852,0.0265388823119662,0.8566980181534726,0.0223336805018066,0.0760606428110579,0.1228207113137958,0.079828248546726,0.0091875655461438,0.2040017916671634,0.4878739394267647,0.1866809610280541,CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(Cl)cc(OC)n1,2,1.994410968,CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(Cl)cc(OC)n1
8202,0.5742340719266934,0.9377953035029593,0.0767671569112611,0.2485655715454328,0.6300902998816215,0.1572118472064056,0.0086892348142838,0.1493167354021219,0.3488879917506116,0.4038188979251905,0.2644832032253054,1.0,0.5444607860170348,0.3599491789573003,0.1324126124483919,0.9630429444592034,0.106737835693745,0.4161449373843611,0.0696503295558628,0.1632929622320866,0.856773128194281,0.0347119811141444,0.0874069842693226,0.1701975555009557,0.4099544086328304,0.0130272794573251,0.0348941446143825,0.4878903765239974,0.0246929914711907,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O,3,2.0627482930000003,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O
5852,0.5746157488959669,0.9354226453512542,0.0255864130327203,0.2562961226925477,0.5631123103220901,0.0582548836062959,0.0112015401308703,0.0569301367671042,0.3488887565274592,0.4229305746343332,0.0875879453628142,1.0,0.5298213265140509,0.3572409919315668,0.1564729954147767,0.9500060213637695,0.0,0.3810390787731211,0.0232143819256119,0.024880933399369,0.85660909763523,0.0188198835219952,0.0393712492469778,0.2759671480239802,0.067671545291844,0.012091962873991,0.0348467224725487,0.4879094851649583,0.0758813511670047,CCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1,2,2.4670679,CCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1
11075,0.9965233097273318,0.936151620803074,0.0341574457134939,0.2753583066631613,0.4355714904235552,0.0569486449372152,0.0660272395559927,0.0100163783928855,0.3468508420700087,0.5022100861875933,0.009205005846731,1.0,0.9086632232426172,0.3572279060896204,0.360683659104106,0.9498980361692858,0.0377021507809503,0.5249669208985883,0.030990822722293,0.0530777646239325,0.9967220329490512,0.0129655703950146,0.0588458842597773,0.0659836393778577,0.0512502846513989,0.0045344860777466,0.2040017856919916,0.4131883010415274,0.1482766452568349,O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Cl,2,2.46376459,O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Cl
4023,0.4423383131528406,0.7532138726759728,0.0171697777073972,0.2655787151401303,0.4869593690432137,0.0354438884111308,0.0115088546380115,0.0119430526340635,0.3489167127997707,0.4231804642113169,0.0372471644495463,1.0,0.5122865029449145,0.3569573495612266,0.2473944465099567,0.9486263090252266,0.0117990747112911,0.44554874531012,0.0155780248199565,0.0258894014028364,0.8566731453282299,0.0466501927272756,0.0187490426842344,0.3199630425829779,0.1806189509641986,0.0264055058649951,0.0348439990796067,0.4879132213345415,0.0,O=C1Oc2ccccc2C(=O)C1C1CCCc2ccccc21,0,4.040589713,O=C1Oc2ccccc2C(=O)C1C1CCCc2ccccc21
404,0.5736533570124764,0.9410150683736752,0.0485480710227834,0.0319095466580263,0.4743469590377516,0.0562513064147059,0.1359210639318983,0.0197683940281342,0.3455512263746969,0.4368267155997659,0.0169724083022326,1.0,0.7954040839734526,0.3572376865995326,0.2745652246706088,0.8463197895958027,0.0207332071911077,0.3680655504425765,0.0470573445160826,0.0,0.8558341677292262,0.0199438102859723,0.0546914954462257,0.1431534884027262,0.0841173820100242,0.0105804675147421,0.2040017891898428,0.4878740812950199,0.1113483817463158,NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl,2,2.096252666,NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl
9764,0.5740450485252582,0.9379594485563368,0.0153486806943922,0.2564920057118174,0.5194795855667093,0.0353011962482369,0.0112834571411372,0.0442556875891272,0.3491638607902094,0.4027913259823997,0.0469961923443971,1.0,0.5256097276443032,0.3571597110992565,0.1814305663431338,0.9496154902612008,0.0053748415262029,0.4107150650331674,0.0139257556437563,0.0286317194552897,0.8565404412985773,0.0226430056789452,0.0264601650429842,0.1591137685090178,0.0079835580652687,0.0261298989761007,0.0348413503967132,0.48793942083919,0.0517679455584633,CCOC(=O)C1(c2ccccc2)CCN(CCOCc2ccccc2)CC1,1,3.111926004,CCOC(=O)C1(c2ccccc2)CCN(CCOCc2ccccc2)CC1
9809,0.4414322965492276,0.9579284586811524,0.0227755893822126,0.2430623439349857,0.5964594818969349,0.0371303743192227,0.0118593315148219,0.0285738121351881,0.3490483535177162,0.3330700226433368,0.1581688776583744,1.0,0.4466095410649738,0.3571296715927551,0.1581391019489282,0.9494738709582844,0.0114335506228915,0.5273172827129455,0.0206641403710421,0.0236892679203112,0.8556455852344393,0.0788817229342291,0.0174872139958682,0.3080914258903713,0.0603798590881503,0.0698564778080558,0.0348079880465395,0.4880067521296566,0.0,CC(C=CC=C(C)C=CC(=O)C1(C)CC(O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CC(O)CC1(C)C,3,1.767027056,CC(C=CC=C(C)C=CC(=O)C1(C)CC(O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CC(O)CC1(C)C
2188,0.5815830068915118,0.7362052469099739,0.0617866545260199,0.2633037326365106,0.5160716169058783,0.0847550564547747,0.0662862180352735,0.0510790609894936,0.3468392017831664,0.4245923038999147,0.0440988293484375,1.0,0.749695422479554,0.35722383422524,0.2455610356672824,0.9499643349621546,0.0587607727762846,0.4131076552737993,0.0560586196368599,0.0530777646239325,0.995202076829862,0.0084593446035109,0.071373431050774,0.1920318655335213,0.0999867740270736,0.0060459814369954,0.2040149937864023,0.4852822163005886,0.0931224702573841,O=C(O)CCC(=O)OCC(NC(=O)C(Cl)Cl)C(O)c1ccc([N+](=O)[O-])cc1,3,1.707472698,O=C(O)CCC(=O)OCC(NC(=O)C(Cl)Cl)C(O)c1ccc([N+](=O)[O-])cc1
4902,0.5761644164913882,0.9374214354048868,0.0678200281082365,0.0312697565231577,0.4748019426218525,0.0836879647390972,0.1357456170780326,0.055125217992255,0.348690114204123,0.5313670816369718,0.0363019469481683,0.7822321227991782,0.7542580828494367,0.3601108852441012,0.2147370589635964,0.8696086888707991,0.0498460501350891,0.503515102225673,0.0650563028681237,0.0536485676304989,0.8559672008995958,0.0514628331553362,0.0746436293138638,0.0799722170897986,0.086051131112037,0.0242831473266765,0.1650846307168432,0.4879527861025321,0.1254865714921334,O=c1ccn(C2OC(COP(=O)(O)O)C(O)C2O)c(=O)[nH]1,3,1.431607651,O=c1ccn(C2OC(COP(=O)(O)O)C(O)C2O)c(=O)[nH]1
4002,0.5957506463302853,0.7607345376804802,0.0292167303390803,0.3347280262828547,0.4154975432506111,0.0,0.0110042944032782,0.0150979397516211,0.3490765450186699,0.450957634906501,0.0103079165089854,1.0,0.6493336710264708,0.3571873494676417,0.2354338280815938,0.9497767465120888,0.0,0.5199508222823681,0.0265081446094717,0.024338748829441,0.8556885268224638,0.0226520656457604,0.0320495170509075,0.082642462193409,0.0456588129002588,0.0094147586074179,0.0348054126841595,0.4880197443142944,0.3283610720088992,Cc1nnc(-c2ccccc2)c(=O)n1N,2,2.18689191,Cc1nnc(-c2ccccc2)c(=O)n1N
8874,0.4413987932768688,0.7108406848341687,0.0067578534808685,0.3153982540834163,0.3327143809122252,0.0118621935246749,0.0095459807911298,0.0059087712177403,0.3473184112710508,0.2889164054843206,0.0591645062370716,1.0,0.4448694091230672,0.358524239416546,0.120525499581774,0.9562929228318354,0.0,0.5191668446053322,0.0061313553995079,0.0280895348853616,0.8556366502639452,0.0,0.0056117147791084,0.0539591394899582,0.0036267719411177,0.0,0.0348050470490429,0.4880211931097429,0.0,CCC(C)=CCCC(C)=O,2,1.597334833,CCC(C)=CCCC(C)=O
6216,0.3453917152167398,0.7621084202836448,0.0,0.2858085839191605,0.3579782619818704,0.0,0.0662192854267607,6.257541731269304e-05,0.3542251174618501,0.36703109213178,9.134120781371808e-05,1.0,0.5163339811206057,0.3574621244170742,0.5462912896526178,0.9503619970108588,0.0,0.6364685287590726,0.0,0.0,0.6070499377372262,0.0199388664451215,0.0289668010376395,0.0392661070671372,0.088255949006193,0.0039269801364354,0.2040369764702047,0.7859366075522904,0.0,Clc1cc(Cl)c(Cl)c(Cl)c1Cl,2,2.365104758,Clc1cc(Cl)c(Cl)c(Cl)c1Cl
5222,0.4422697548307364,0.707825406171525,0.0104119242265286,0.289924830081671,0.3500410104895066,0.0235816948864559,0.0660244022326579,0.0187196624934976,0.3491257229809972,0.3895405783332828,0.0482058353433089,1.0,0.5636621810776156,0.3614435116692909,0.1405758011930128,0.9704314420794776,0.0,0.4098508540814782,0.0094466694204486,0.0538131216151038,0.8565173256614566,0.0,0.0178113748740885,0.0310694430434283,,0.0,0.204001781708568,0.4879543861599574,0.0,CCOC(=O)CCCCCCl,2,1.598,CCOC(=O)CCCCCCl
1392,0.4423595854983337,0.9363656058412552,0.0251786456580692,0.2688353885219442,0.4817718548676349,0.0480779788084048,0.0660274542873695,0.0227671832597233,0.3472272070137224,0.4414732560957376,0.0287893285198262,1.0,0.5967364017475436,0.3570195724452348,0.2528021689838102,0.9488156570069164,0.0114845687697843,0.3958093435009568,0.0228444173057236,0.0706502983327036,0.8558774636544249,0.0209656213887604,0.0296242703111835,0.2071423152706452,0.0563187643181104,0.012091962873991,0.2040017870375662,0.4879086970362449,0.0,CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O,2,2.409336772,CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O
164,0.4422981101336032,0.7524437941753692,0.0264296601278726,0.2185759885049036,0.4901210068676964,0.0488498756810038,0.4200767411148953,0.0164210811358595,0.3472552910132449,0.403309853278319,0.038731355634728,1.0,0.6259285610396146,0.3571727721031111,0.2774966674196769,0.8652752125598963,0.0059250464290919,0.4144995510607639,0.0239794543919828,0.024338748829441,0.8556731742703498,0.0303398809217859,0.0358726970228724,0.2168615450623963,0.1448006536426347,0.0097704595929938,0.9999650954899796,0.4879303448724379,0.0,CC(C)c1cc(Oc2c(I)cc(CC(=O)O)cc2I)ccc1O,0,4.998484567,CC(C)c1cc(Oc2c(I)cc(CC(=O)O)cc2I)ccc1O
8330,0.5741058627398139,0.9367875994869942,0.0128031037827352,0.2564414849890827,0.4674062912988069,0.0118621935246749,0.0112224941599404,0.0298185098438401,0.349131684770483,0.3426924644479439,0.0760700554077758,1.0,0.5197749648395479,0.3569952712090382,0.1638791588798533,0.9488617885990812,0.0,0.5408395290193424,0.0116161706865896,0.07720192077497,0.8556423547417817,0.0683814489963591,0.0199976835613591,0.1299535920062975,0.0479013483916122,0.0782397911278958,0.0348051479043143,0.4880207462887541,0.132681263665666,Cc1cccc(C)c1NC(=O)CC12CCCN1CCC2,1,3.028654168,Cc1cccc(C)c1NC(=O)CC12CCCN1CCC2
1556,0.575210585962225,0.942369738897358,0.0491419070052851,0.0306730020953253,0.5407835598828012,0.0775598206070328,0.1359579658034501,0.0444157703049743,0.3467814559948851,0.5708936049623695,0.0167895317709175,0.8139537385034717,0.8497132165574101,0.3585261012746853,0.2868378266352707,0.8448893292456968,0.0292318514959078,0.4744365635718455,0.0612632675418903,0.0579415382563476,0.8559918387091418,0.064408745481659,0.0920115974858832,0.142687019251116,0.1194087072819421,0.0850608171899991,0.2040018009094512,0.4878999193987353,0.1290110640841497,CN1C(C(=O)Nc2ccccn2)=C(OP2(=O)OCCCO2)c2sc(Cl)cc2S1(=O)=O,0,4.691851218,CN1C(C(=O)Nc2ccccn2)=C(OP2(=O)OCCCO2)c2sc(Cl)cc2S1(=O)=O
9505,0.9958086912688466,0.9400724947922556,0.0330449929729408,0.0313329046937242,0.4449712135814757,0.0670475114847729,0.1359123810553163,0.0255838676779885,0.346522297420212,0.4508942617421886,0.0197823962175663,1.0,0.800978333164305,0.3572274674795561,0.2350525424842145,0.8464672509190946,0.0385896194950293,0.5444521730983578,0.0329915051813006,0.0,0.9953493830768314,0.0160413042753415,0.0484840731709377,0.0784956059228996,0.088255949006193,0.0045344860777466,0.1745499564317456,0.4132079116294369,0.0695238393663355,CCCS(=O)(=O)Nc1ccc(F)c(C(=O)O)c1F,2,2.006524364,CCCS(=O)(=O)Nc1ccc(F)c(C(=O)O)c1F
8255,0.595751213689103,0.7611262836436066,0.0170510105108968,0.2980227330113629,0.4875023446729029,0.0,0.0660274584856196,0.0207616073826925,0.3545015620866377,0.355771442479289,0.0199652727488814,1.0,0.6004712534352521,0.3569982792516689,0.2801802580703683,0.948850159456735,0.0,0.506813095919603,0.0154702681345521,0.0706502983327036,0.7354565129877301,0.045710881472395,0.0338744248863836,0.2494523976472142,0.1190170486452321,0.0229590862626024,0.2040017868786327,0.5276570872381352,0.23928619202802,Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2,2,2.213635921,Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2
13157,0.5740462878454824,0.728899689987372,0.0112037055365308,0.2830926218120941,0.418902466209058,0.023439002723562,0.0106848828574397,0.0389929809996278,0.6192057409962634,0.3223408559922834,0.0181052058123334,1.0,0.5661285829396122,0.3574511284287615,0.186830244463846,0.951092359448366,0.0,0.4796140572878453,0.0101650473231443,0.0821443723099485,0.8535416020669867,0.0390176478732861,0.0199617682603392,0.1252791321314412,0.0131805639594216,0.0346758118201203,0.0347632837252342,0.4881935626297007,0.0921193434887012,c1ccc(N(CC2CO2)CC2CO2)cc1,2,2.032,c1ccc(N(CC2CO2)CC2CO2)cc1
8259,0.4416905703084677,0.7158427819929133,0.0119598566875828,0.3665733449193343,0.3004116429590775,0.0227906934468565,0.0091756611972582,0.0064171610508044,0.3418391146946665,0.3970277581402628,0.0103079165089854,1.0,0.564578426954179,0.3589346656375034,0.2242810653906773,0.958276524798656,0.0,0.3729227950739301,0.0108510982202187,0.0,0.8557649498306618,0.0146520146520146,0.0122798478653513,0.0511884289605477,0.0072535438822354,0.0116799392305164,0.0348176503079082,0.4879632902891062,0.0,Cc1ccc(C=O)o1,2,1.69941197,Cc1ccc(C=O)o1
5084,0.5741719927494009,0.742602736402823,0.0526376214889447,0.282205132028629,0.5302849940693539,0.0608547613685726,0.0109712015705201,0.0649348998313848,0.3468508970206165,0.4232274452161119,0.093158481109795,1.0,0.5990083124309913,0.3572466411439858,0.1664175232161284,0.9500473370759552,0.0298412253449769,0.510491707684227,0.0477577629712109,0.0286317194552897,0.8560118514643301,0.0311965141988987,0.0485322313213309,0.2746794615775573,0.0889407804949313,0.0268504205121292,0.0348626268738439,0.4878636935511145,0.1287936068985167,NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O,3,1.678566578,NCCCCC(NC(CCc1ccccc1)C(=O)O)C(=O)N1CCCC1C(=O)O
6854,0.996523855002842,0.9361536874576823,0.0455115896989251,0.2758462807163273,0.4760430449188274,0.0569486449372152,0.0660690668444207,0.0200928370484704,0.3468509477753976,0.5247804083395954,0.009205005846731,1.0,0.9096011061042388,0.3573129074043752,0.403921406100051,0.950358415977558,0.0538981577481383,0.5255946302670538,0.0412923618469495,0.0,0.996723228248023,0.0486125519997397,0.0785981673154162,,0.1578272880352551,0.012526341759891,0.2040105805562321,0.4131881337046744,0.2430484342318112,O=[N+]([O-])c1c(Cl)c([N+](=O)[O-])c2[nH]c(C(F)(F)F)nc2c1Cl,1,3.469658409,O=[N+]([O-])c1c(Cl)c([N+](=O)[O-])c2[nH]c(C(F)(F)F)nc2c1Cl
10928,0.5750393216191065,0.7456345293556185,0.0165561471921455,0.1139347257633444,0.445257102279504,0.0243535917590549,0.1357735185610268,0.030130049199824,0.3523267973788583,0.4427237224444404,0.0272855863352094,1.0,0.6312168789872918,0.3572630228788926,0.1920770792619747,0.8477936767414856,0.0,0.4603762180355536,0.0331962428835688,0.0551706017672559,0.8539757438806751,0.0094099417609976,0.031655997790172,0.11085000041942,0.0456588129002588,0.0060459814369954,0.1745148333699239,0.4882159579323799,0.0642709342816311,CCSC(SCC)c1ccccc1O/C(O)=N\C,2,2.756535699,CCSC(SCC)c1ccccc1OC(O)=NC
1532,0.5962200264681943,0.73408849824481,0.0243156040301668,0.3580016363184226,0.429221728919539,0.0,0.0078330998367934,0.0299129255001392,0.6276019049183379,0.3736158438599631,9.134120781371808e-05,1.0,0.6057949871804893,0.3600908846270181,0.2727039348360981,0.9645239254685164,0.0,0.4988094771796535,0.0220613853917853,0.1349776235860971,0.7344596448672032,0.0291804224404794,0.0416660347889185,0.0742106544172532,0.0072535438822354,0.0120051464865929,0.0188171402533488,0.5276043934727634,0.4901785857017354,c1cnn(-c2cc(-n3cccn3)ncn2)c1,2,1.84965687,c1cnn(-c2cc(-n3cccn3)ncn2)c1
9908,0.5825752837408038,0.7069455370200157,0.020732793602407,0.3899151654719821,0.204328640270571,0.0245535422767598,7.259356943878359e-05,0.0123917504870445,0.3472448454013676,0.3853727073839523,9.134120781371808e-05,1.0,0.7058237977752084,0.3673585161688428,0.1683193854671006,0.9991628477427889,0.0050489047791388,0.5534507321667991,0.0188107253820872,0.0,0.9952025948703588,0.0,0.0233655607377372,,,0.0,0.035012748839316,0.4847931048812075,0.2408897288259598,CO[N+](=O)[O-],1,2.350152194,CO[N+](=O)[O-]
7293,0.605771600683451,0.7296047089494955,0.0281478255705774,0.3487259513439827,0.3993929781233188,0.012180793724421,0.0106887938164672,0.0243516839953922,0.3473235654288895,0.4248044400433666,9.134120781371808e-05,1.0,0.6952559932403728,0.3574279099321923,0.209966366378284,0.9510187120217816,0.0048868076169572,0.51847313330627,0.0255383344408325,0.1147414704995623,0.9952010093514326,0.0094099417609976,0.0378220506451389,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.034958624820848,0.485288320420056,0.3559199856278408,CN(C)N=Nc1ccc([N+](=O)[O-])cc1,2,2.067082485,CN(C)N=Nc1ccc([N+](=O)[O-])cc1
12873,0.5740443150567296,0.7304988978245942,0.0116946099487321,0.2647889738194564,0.4392650752874586,0.0235816948864559,0.0109172929206036,0.0370684996153871,0.3491776431993492,0.4186023623228556,0.0280472329272353,1.0,0.5522480377342038,0.3572673797105535,0.1899362402711699,0.9501184976569628,0.0,0.4182647921905515,0.0106104416228156,0.0286317194552897,0.856553434851192,0.0399682450307727,0.0201140737291934,0.1679363804462542,0.0426752498792811,0.0439737757089116,0.0348393135721503,0.4879542280147085,0.081879744541421,O=C(OC1CN2CCC1CC2)c1ccccc1,1,2.966226236,O=C(OC1CN2CCC1CC2)c1ccccc1
3467,0.1807738743751155,0.4710115853319995,0.0,0.2215700962447724,0.0971598494714073,0.0,0.2092860356824657,0.0043480786674283,0.3489240652223701,0.219344528929543,9.134120781371808e-05,1.0,0.5930690893729846,0.3674479203024621,0.3969065005159141,0.993359479487275,0.0,0.7685596050792578,0.0,0.0,0.2861369673329229,0.0,0.0106560359696318,,,0.0,0.590906795122284,0.8019465217768906,0.0,BrCBr,1,3.206713466,BrCBr
7596,0.4415855387387095,0.9354150726724751,0.0109622122369801,0.2170758839744433,0.295765875021368,0.035158504085343,0.6409257501258585,0.0376354575197372,0.3524658694710766,0.3303860495966731,0.0083493825999355,1.0,0.5974639796606945,0.367144844941594,0.1435870307167236,0.4916855613482597,0.0055549513224082,0.5090917576555114,0.0099459420628221,0.0933109114963534,0.8552824235297295,0.0,0.0239195800007211,,,0.0,0.1399038395833121,0.4881424321201938,0.0,COC([SiH3])(OC)OC,3,1.156526835,COC([SiH3])(OC)OC
4942,0.4422927460007513,0.9381358071351672,0.0307844573328846,0.2386004812579359,0.5297931124191817,0.0497644647164967,0.0098378796770848,0.0339240099021955,0.3472671227893261,0.3937151516687138,0.1434997288016574,1.0,0.4758212299714663,0.3588590895064608,0.1341610678718668,0.957918754211922,0.0059250464290919,0.580298588835287,0.0279305328568093,0.0280895348853616,0.8556550314444197,0.0852914230216623,0.0230972987324522,0.3278036427426536,0.1444461053961497,0.0837550211866901,0.0348419918946141,0.4879320319938888,0.0,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C,2,1.931170339,CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C
10356,0.5741875310375819,0.7611281726030872,0.0526376214889447,0.1172489151654535,0.506803398131284,0.0608547613685726,0.1356452029016758,0.0506727336129619,0.3472148253014214,0.4414609221249558,0.0360680536554318,1.0,0.710947701165855,0.3572313381610158,0.2353118775488605,0.8493890168710275,0.03497992647577,0.5283053561591313,0.0568452434403117,0.0251673370741379,0.8560085914664096,0.0996270356597781,0.0559264657042952,0.1521560643645781,0.1824098360802597,0.0830896448158969,0.1745017002038046,0.4878993109105271,0.1511728998179811,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1,3,1.5603789469999998,CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccc(O)cc3)C2SC1
10410,0.5736649007108585,0.7462188355483091,0.037839228805004,0.2851747432567509,0.4957858692085121,0.0371303743192227,0.0113406640109875,0.0290818821907274,0.3473192315597891,0.389231378373434,0.0471790688757121,1.0,0.5729439347526463,0.3570532429057974,0.1860224273751886,0.9490398961519568,0.0119220905913562,0.561560483138092,0.0343312799698281,0.0550633054280542,0.8556456250500599,0.0192331943318258,0.0297389156860897,0.2181215745654279,0.0831773331452202,0.0122172715355769,0.0348080474622753,0.4880063080146478,0.0963859362055745,C[C@H](CCc1ccccc1)NC[C@H](O)c1ccc(O)c(C(N)=O)c1,2,2.505271657,CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1
7816,0.5956584917026329,0.73038430336703,0.0427878619925176,0.1127600884402939,0.4258838875401802,0.0231092936466027,0.1358731316716306,0.0153478392351927,0.3473582070908239,0.5102472072737345,9.134120781371808e-05,1.0,0.8120072813116382,0.3585654833751235,0.3022437206416093,0.8451364367540842,0.0048868076169572,0.4385638474540099,0.0489646378477397,0.0,0.9952012892318872,0.0338795384133199,0.050542610970064,0.0835759773351294,0.024323623532864,0.023368102954671,0.1745125511301121,0.4852855843504394,0.3033905151625798,Nc1nnc(/C=C/c2ccc([N+](=O)[O-])o2)s1,2,2.104,Nc1nnc(C=Cc2ccc([N+](=O)[O-])o2)s1
3183,0.5732579977780039,0.7463713659484339,0.0311249232961855,0.2980315479514535,0.4245519869440018,0.0471633897729119,0.0660272773916988,0.0189352202087238,0.3472485017005182,0.4685173741541411,0.0103079165089854,1.0,0.7160100973182258,0.3572519388788256,0.2467998223302214,0.9498725659565348,0.011973108738249,0.4144404878189538,0.0282394353549684,0.0219728006738215,0.8568962540919145,0.01366484520812,0.0360194102641122,0.1076249038163736,0.0628104440521866,0.0052359735152472,0.2040017847884144,0.4878630842335407,0.0664838248014654,CCOC(=O)c1cc(Cl)ccc1OC(N)=O,2,1.988819277,CCOC(=O)c1cc(Cl)ccc1OC(N)=O
11314,0.442269669622503,0.7078263510236131,0.0104119242265286,0.3006137630459773,0.3800269751220231,0.0235816948864559,0.0069255059839836,0.0127756549743119,0.3491253767724741,0.3895580945597361,0.0868458497702233,1.0,0.4605344185908996,0.3611020287359898,0.105958613495402,0.9688733144759676,0.0,0.4098489613382904,0.0094466694204486,0.0280895348853616,0.8565174913465549,0.0,0.0121519244886371,0.0326243232680718,,0.0,0.0348392739467561,0.4879543535245056,0.0,CCCCCCCCC(=O)OCC,3,1.270157772,CCCCCCCCC(=O)OCC
12096,0.5750333645615384,0.9398540064325872,0.0300718541538826,0.0320363057815522,0.4232027616796011,0.0438100100060423,0.1359333329249172,0.0324690659355985,0.3457455401073251,0.4550534611588575,0.0073150520623366,1.0,0.7475975028742801,0.357460568471716,0.2426214529077849,0.8460200495263274,0.0100431069485116,0.4787965994551589,0.0393814766257789,0.0522484039560322,0.8555142924863892,0.0103605389184842,0.0433316878889848,0.0812565659805728,0.0140064392381388,0.0060459814369954,0.1745530837153943,0.4879461409529154,0.0722385022514421,C/N=C(\O)Sc1ccc(OS(C)(=O)=O)cc1,1,3.367961275,CN=C(O)Sc1ccc(OS(C)(=O)=O)cc1
12415,0.5815758641552569,0.9378643968100664,0.024386864348067,0.0199833001860203,0.4447570638508477,0.0345652543005936,0.1429330537685609,0.0179472577119579,0.3472842656494325,0.436364177835353,0.0205244918101572,0.889817292414248,0.8077128389414829,0.3574364302248727,0.241686372958427,0.826603326811226,0.0113303481514816,0.4283339065806391,0.0371760564645031,0.0800346241727178,0.9952012381487138,0.01366484520812,0.0503164773625523,0.0809087017142792,0.0239506741958061,0.0052359735152472,0.2040017896595191,0.485286381340459,0.0699993269722736,CCOP(=S)(CC)Oc1ccc([N+](=O)[O-])cc1Cl,0,4.129228793999999,CCOP(=S)(CC)Oc1ccc([N+](=O)[O-])cc1Cl
9188,0.5747147410734545,0.935432166954458,0.0191690255151527,0.2612192116328914,0.583522794566669,0.0353011962482369,0.0117528040625479,0.0167971046359763,0.3490757379760899,0.4289405449521599,0.1943080571212463,1.0,0.4757014725642754,0.3566286639370197,0.1475196853960116,0.9469569765791732,0.0,0.3823831565835178,0.0173919290242632,0.0785581194665064,0.8566417795638596,0.0366802382286902,0.0261496563342576,0.3227160211433129,0.1614695376938993,0.0143621433199562,0.034841466818244,0.4879392777646895,0.0320954726881633,Cc1c(C)c2c(c(C)c1OC(=O)c1cccnc1)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2,3,1.728969819,Cc1c(C)c2c(c(C)c1OC(=O)c1cccnc1)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2
10069,0.5747454016639175,0.7531096938432221,0.0275856608404758,0.1126678703634966,0.4831924824984381,0.047020697610018,0.1358735608576695,0.0397582344607754,0.3490110692531258,0.4220668193499401,0.0103079165089854,1.0,0.6742983663974994,0.3572343232387787,0.2137271906500515,0.8450402045564057,0.0,0.376631566979364,0.035171782115982,0.0551706017672559,0.8556984971226029,0.0410126555579904,0.044514367294841,0.0875427469283028,0.1438096049337313,0.034338169815446,0.1745125534787492,0.4879979574502309,0.1105893951160269,CNC(=O)c1sc(-c2cc(OC)c(OC)c(OC)c2)nc1C,3,1.79237283,CNC(=O)c1sc(-c2cc(OC)c(OC)c(OC)c2)nc1C
11906,0.5958593336080915,0.9378581872293664,0.0247748371899681,0.0157236333713204,0.4234865333481613,0.0341039619379535,0.1437066123689158,0.031511085052154,0.3490349867628509,0.4601170423038633,0.0087630526522408,0.892440078840882,0.8668788442874581,0.366603949175957,0.2473901661801493,0.8235011101849486,0.0056513233957859,0.4036246398803692,0.0567590380919882,0.0622072743309023,0.8557206321312033,0.0264043244041203,0.0648531332661225,0.0105399478433887,0.0072535438822354,0.0203075189140369,0.1749165978202204,0.4879958492606079,0.1650326281570807,COc1nn(CSP(=S)(OC)OC)c(=O)s1,0,3.989132478,COc1nn(CSP(=S)(OC)OC)c(=O)s1
2268,0.5769668927199734,0.9587309331730248,0.0303964844909835,0.2354851265303292,0.5052999160595739,0.0369876821563288,0.0102122162288934,0.0283896348093085,0.3253589463118163,0.384893908824554,0.113124551084412,1.0,0.5327060709210447,0.3581768702768947,0.1713445161380688,0.9546478863878666,0.0,0.5136518436594648,0.0275785276844884,0.0236892679203112,0.8537641615977283,0.2543685252186732,0.0243394886747752,0.2364133645216674,0.0994396262511807,0.1958019572196284,0.0347637367287356,0.4882090902385699,0.0452298032807408,C[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@@H]4C(O)=C(C#N)C[C@]35C)[C@@H]1CC[C@@H]2O,3,1.34168507,CC12CCC3C(CCC45OC4C(O)=C(C#N)CC35C)C1CCC2O
4291,0.4405169886725455,0.937857432540971,0.00730814149132,0.0157210386119485,0.4103877273126303,0.0223844605761725,0.1437070847302999,0.0195771861397209,0.3513660258566036,0.3751356755625545,0.0073150520623366,0.9044518538339312,0.7127855003042922,0.3574733668130032,0.2448069574682795,0.8234934308027951,0.0056513233957859,0.526126026220354,0.0398556060415581,0.0836238253491196,0.8535440809218695,0.0063445084526332,0.0387045218473812,0.0456037057445697,,0.0069812980203296,0.174916707006846,0.4882537644088601,0.0,COP(=S)(OC)SCSc1ccccc1,0,4.243620853,COP(=S)(OC)SCSc1ccccc1
6958,0.996523115590904,0.9361524147486322,0.0113541439854312,0.2259515769272282,0.4386921848738424,0.032587057488373,0.2092920501214298,0.0101390340728975,0.3529959437989751,0.5011273505309691,0.009205005846731,1.0,0.7859416198997943,0.3573608301760589,0.5080387663042039,0.9493213287589573,0.0119117249191058,0.572818773391534,0.0103015391246565,0.0391341227807412,0.9966166268623892,0.0534290731485759,0.0539079585017937,,0.1578272880352551,0.012526341759891,0.5909227468714743,0.4131886394392232,0.1507269510614239,FC(F)(F)c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1,0,5.000017313,FC(F)(F)c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1
6566,0.5742758744200624,0.7521903070498682,0.002565371444407,0.1187544574877296,0.5090179902668254,0.0,0.1356956938803744,0.0378036697172395,0.352683080609954,0.3335659185203235,0.0685756532530111,1.0,0.5413044081167562,0.3574195938378834,0.2041608888971892,0.8489329512724791,0.0,0.494163647819102,0.0205025053429356,0.1193129584827063,0.7138283176325754,0.0479279837951044,0.0280177481576679,0.2785703102002891,0.0741239404119011,0.0327824671368452,0.1745110599257814,0.5355252301219786,0.1108183205975835,CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2,2,2.5710671,CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2
9227,0.5748110591510394,0.9359946026090984,0.0230408361210633,0.2532090835048204,0.5662024731527517,0.0459073747161179,0.0660685632473268,0.0739971630554169,0.3485112120385037,0.4507628547987817,0.0602723548922926,1.0,0.585413882601936,0.3572701986048998,0.1689355331416211,0.9500175429078156,0.0117267629893352,0.5302633735457456,0.0209047969684452,0.0926230990065251,0.8559735692978289,0.0250125535704988,0.0520647533714145,0.2448086610541855,0.0382525574721149,0.012091962873991,0.204010590464083,0.4879641666721778,0.1497001090207767,CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl,0,4.4632681430000005,CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl
8133,0.5749822469581709,0.7538731845722565,0.0209426156495575,0.2957779831607219,0.4771616812633823,0.0244962839219488,0.0660274313593141,0.0303901024125417,0.3491004653539317,0.4257145165865396,0.0092811500413886,1.0,0.6517789759253664,0.3569987081743719,0.2692215360229336,0.9488509734741124,0.0120451064714214,0.5160749197855228,0.0190010955263016,0.1014821512705185,0.8556536734894251,0.02037129732032,0.0315054617728704,0.2204931332147917,0.1277784536426987,0.0122172715355769,0.2040017865765017,0.4880109958781858,0.1244443187820787,CN1C(=O)C(O)N=C(c2ccccc2)c2cc(Cl)ccc21,2,1.934130371,CN1C(=O)C(O)N=C(c2ccccc2)c2cc(Cl)ccc21
4870,0.5747666177242479,0.9349764258214744,0.0,0.2633754094412281,0.3560832140225183,0.011091493833384,0.0108988162067251,0.0259675627741711,0.3534119616259068,0.3738240981379409,0.0097486974477096,1.0,0.4497614344806672,0.357273498759981,0.1386799878297219,0.9501845342269865,0.0,0.5195851836020319,0.0,0.024338748829441,0.575469470059932,0.0063445084526332,0.0070210996343146,0.0511884289605477,,0.0069812980203296,0.0175719350768217,0.5354108105889284,0.1201446940482663,C[N+](C)(C)Cc1ccccc1,0,3.778860019,C[N+](C)(C)Cc1ccccc1
868,0.5740463659745976,0.7403891461569895,0.0160494071537441,0.3331424550340983,0.4005397956715734,0.0244962839219488,0.0109302752143936,0.0248112658876549,0.3418297924716487,0.3788878240315922,0.0205244918101572,1.0,0.5673826467874029,0.3572323435090547,0.1736651992084755,0.94994455167284,0.0,0.4728762494296086,0.014561520087642,0.1086832546219147,0.8546123052348621,0.01366484520812,0.0187120323243051,0.1108092393844654,0.0239506741958061,0.0052359735152472,0.0348062367510346,0.4880127119899901,0.0952275710554472,CCN(CC)c1ccc(C=O)c(O)c1,2,1.931617913,CCN(CC)c1ccc(C=O)c(O)c1
9036,0.5736090627512114,0.9409834517198962,0.0250361250222688,0.0297593955838043,0.3998454942096011,0.0326887160952503,0.1360859572406147,0.0145434800792156,0.3455601374414679,0.428348785609846,0.0175316273635084,1.0,0.8033239989091631,0.3574488835251251,0.2738301199950934,0.8460504491499227,0.0089837143566139,0.5502680191704495,0.0257251126955334,0.10190345986493,0.8557184058730971,0.0088432731222457,0.0361110594983883,0.0812565659805728,0.0140064392381388,0.0060459814369954,0.2040283822113267,0.4879329116265691,0.0881560259757998,CC(=O)Nc1ccc(S(=O)(=O)Cl)cc1,2,1.863464132,CC(=O)Nc1ccc(S(=O)(=O)Cl)cc1
1620,0.4394215324212343,0.7107926915586079,0.008008867950672,0.328733443746692,0.2677615743295912,0.0126340903972739,0.0094040495406242,0.0119034857091006,0.3524159835821212,0.2660313580950417,0.029998971518738,1.0,0.4549299252087643,0.3586263417541834,0.1050752565993124,0.9567775559691808,0.0,0.6270242091671401,0.0072663924857671,0.0,0.7110160253695771,0.0,0.0056167300665549,0.0307370380080616,,0.0,0.034735297048582,0.4883123049624305,0.0,CCC=C(C)CO,2,1.308733549,CCC=C(C)CO
12442,0.5764171259917406,0.7471770721121883,0.0839604901126308,0.2836139258169706,0.5696185525309909,0.109953842941476,0.0112260082635246,0.0810614779965663,0.3468477253255399,0.4342689286292212,0.0363116028583098,1.0,0.6741711574837429,0.3572216141027868,0.2268724105087706,0.9499196942866124,0.0415679883343121,0.3799024291912636,0.0761767928018533,0.0524282837148027,0.8562369655023631,0.0707897603857797,0.0789838495436166,0.3186346825986494,0.1731682974394614,0.0430053730542838,0.0348833780855295,0.487675599431451,0.1368119401849259,NC(CCOc1ccc(C(=NO)C(=O)NC2CN(C(C(=O)O)c3ccc(O)cc3)C2=O)cc1)C(=O)O,3,1.796282856,NC(CCOc1ccc(C(=NO)C(=O)NC2CN(C(C(=O)O)c3ccc(O)cc3)C2=O)cc1)C(=O)O
11148,0.4422526619962574,0.7088939042407079,0.0147667214315406,0.2753719717782151,0.3338920109842428,0.0244962839219488,0.0075831493888067,0.0112589689847476,0.3472913815123086,0.3938906853565578,0.0496900265284907,1.0,0.4827784193909291,0.3604380416802612,0.1098317937321032,0.965620914709104,0.0059250464290919,0.5803696228891067,0.013397747885275,0.0280895348853616,0.8556536953729337,0.0,0.0112039360714218,0.0537025518953995,0.017271424783737,0.0,0.0348385405930323,0.4879530435688101,0.0,CC(C)CC(C)CC(=O)O,2,2.204764913,CC(C)CC(C)CC(=O)O
9344,0.5736087328147639,0.7457702784950586,0.0115204180605316,0.2186769798574764,0.425666094082009,0.0118621935246749,0.4200408101586412,0.006034055035829,0.3491635575757707,0.3717987945795525,9.134120781371808e-05,1.0,0.6127976005242298,0.3572647639160153,0.2972204372141865,0.8653121278528945,0.0,0.5586280980943525,0.0104523984842226,0.0404996135838671,0.8556467928306828,0.017900188080396,0.0185114796374348,0.1478049717765263,0.0456588129002588,0.0130272794573251,0.9999563735329112,0.4880208256565235,0.0791361585639376,O=C(Nc1ccccc1)c1ccccc1I,3,1.703201339,O=C(Nc1ccccc1)c1ccccc1I
7412,0.9965232604608538,0.9361524147486352,0.0216552188285595,0.2758446010537634,0.4386921848738424,0.032587057488373,0.0661214109434922,0.0101390340728975,0.352995943798975,0.5012987311127425,0.009205005846731,1.0,0.8459819464875966,0.3573289465533102,0.3882085780617506,0.9502579330038816,0.0119117249191058,0.5758690416899754,0.0196476356387277,0.0,0.9966166958240252,0.0534290731485759,0.0539079585017937,,0.1578272880352551,0.012526341759891,0.204019385903559,0.4131885700364932,0.2152821486720167,Nc1c(Cl)c(Cl)c2[nH]c(C(F)(F)F)nc2c1Cl,0,4.121839493,Nc1c(Cl)c(Cl)c2[nH]c(C(F)(F)F)nc2c1Cl
9395,0.574050379563287,0.9381897235526828,0.095286921752212,0.2400756401130053,0.6670226063907099,0.1840238217461514,0.0106404604185642,0.1829544256361622,0.352445621351604,0.4014213252954914,0.2992096177804783,1.0,0.5503890763753437,0.357948793663833,0.1485213156576036,0.9534782958733592,0.1045504705991677,0.5157215640502889,0.0864531886999155,0.0814948914008186,0.8547884109553654,0.1987369126380023,0.1014776977893673,0.5956038007526151,0.6554304086766274,0.1457271023227045,0.0348878376503645,0.4880997155074309,0.0233723220458023,CC1CCC2C(C)C3C(CC4C5CC=C6CC(OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7OC7OC(C)C(O)C(O)C7O)CCC6(C)C5CCC43C)N2C1,2,3.1677032360000004,CC1CCC2C(C)C3C(CC4C5CC=C6CC(OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7OC7OC(C)C(O)C(O)C7O)CCC6(C)C5CCC43C)N2C1
9490,0.5741065266223557,0.7346616302756512,0.0201112452740553,0.2670817306236354,0.5193464344364893,0.0353011962482369,0.0107174727714839,0.0433641917410879,0.3491382869105401,0.464008938733335,0.1135004268357783,1.0,0.5362216883074716,0.3574387990656585,0.151039094958096,0.9509908765674172,0.0,0.3799791910078057,0.018246798728471,0.0778514016840998,0.8565720229070046,0.0291804224404794,0.0335354926101516,0.231771844184178,0.0468732629249813,0.0382335169981596,0.0348414809589153,0.4879390179783271,0.0982953493053762,CCCCCOc1cccc(NC(=O)OC2CCCCC2N2CCCC2)c1,2,2.560643588,CCCCCOc1cccc(NC(=O)OC2CCCCC2N2CCCC2)c1
11849,0.5732458668149489,0.7517317354300806,0.0139551455887883,0.2885342152723809,0.3865672454749291,0.011719501361781,0.0112049643605799,0.0128489800677941,0.3528766863660957,0.3295630208786106,0.039656327758634,1.0,0.5152398226518565,0.3570069610371827,0.1487134097944278,0.9488348502331893,0.0,0.38195943356014,0.0126614105350119,0.0264315859727644,0.8536024007113423,0.0161929921688284,0.0122566476539392,0.0862633072472379,0.0406773778846502,0.0052359735152472,0.0347526237616723,0.4882403357449932,0.0814967286737305,Cc1cccc(C)c1OCC(C)N,1,2.73497672,Cc1cccc(C)c1OCC(C)N
576,0.4434790797759353,0.938529615705138,0.0354401314356974,0.0305371425498799,0.6257881202271198,0.0897422090235651,0.1357702552999695,6.257541731269304e-05,0.3514348429031322,0.6714343830346002,0.0285147803335563,0.6227201621666205,0.582288576786959,0.3568696160918684,0.2550529062834399,0.8697059122692327,0.0209042344519869,0.4688841642119821,0.039201882150105,0.0236892679203112,0.855906974637352,0.0430645800550245,0.0684263450650427,0.417053837865834,0.0588139125081798,0.0400171549553097,0.1650915300624774,0.4879265948147945,0.0,CC(C)(c1ccc(OP(=O)(Oc2ccccc2)Oc2ccccc2)cc1)c1ccc(OP(=O)(Oc2ccccc2)Oc2ccccc2)cc1,2,2.401017605,CC(C)(c1ccc(OP(=O)(Oc2ccccc2)Oc2ccccc2)cc1)c1ccc(OP(=O)(Oc2ccccc2)Oc2ccccc2)cc1
9797,0.4435308322981832,0.9398517663523234,0.0319364991389378,0.0319680876364044,0.4965238422297842,0.0556722035307173,0.1359163852018989,0.0317028604069026,0.3457074927314338,0.4280395422811196,0.0285147803335563,1.0,0.5943382386030491,0.3566188913997089,0.218088376422371,0.8462607068561839,0.027552381268548,0.4109295235516493,0.0319857761175266,0.0,0.8565837583684107,0.0136396140627531,0.0361288264734206,0.219050331084728,0.0556857392195269,0.0130272794573251,0.1745516931468355,0.4878461875458083,0.0,CC(C(=O)OCCCS(=O)(=O)O)c1ccc(-c2ccccc2)cc1,1,3.094945045,CC(C(=O)OCCCS(=O)(=O)O)c1ccc(-c2ccccc2)cc1
6840,0.5736004983663643,0.7410120689783238,0.0280884419723272,0.2725069455757438,0.4960544608666765,0.0487071835181099,0.0111087488490287,0.0364679988535633,0.3526173938569731,0.3849750992653467,0.0473619454070272,1.0,0.5591848101370805,0.3572189303838083,0.1784661683547933,0.9498305633044916,0.0060587090966886,0.3801528949429352,0.0254844560981304,0.0528631719455289,0.8537616501049071,0.0200093536607532,0.0313152610528922,0.179278137682283,0.089060171975408,0.0122172715355769,0.0347765957442958,0.4881787080034759,0.0515845760774702,COc1cc(C(O)C(C)NC(C)COc2ccccc2)ccc1O,2,2.41315826,COc1cc(C(O)C(C)NC(C)COc2ccccc2)ccc1O
1394,0.6091535318598462,0.9412664020766544,0.0716284962093469,0.0315729234950304,0.5319354884138504,0.0561277188188124,0.135912652272111,0.0694337559322137,0.3467890932061599,0.4594569504166019,0.0075075814696544,1.0,0.7810865651169511,0.3594628839206805,0.2366227919323402,0.8464322248594326,0.0159353717681372,0.3930186488939413,0.0679980603796626,0.0308318529378149,0.8557881730876477,0.0562667422570847,0.1051341736548709,0.0477853984879616,0.079828248546726,0.026791274439998,0.1745499631251678,0.4879283312361843,0.4392325929342073,COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2c(-c3nnn(C)n3)cnn2C)n1,3,1.7527171819999998,COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2c(-c3nnn(C)n3)cnn2C)n1
7000,0.4405515428382189,0.7203387333844645,0.0269799481383241,0.2836370910399876,0.4235014602756215,0.0604266848798909,0.0107012868826167,0.044289180255981,0.3524308453560159,0.3900898293106076,0.0090982735100735,1.0,0.5642680370802058,0.3574374705232237,0.1697880288118106,0.9508628574604252,0.0060587090966886,0.3752548065779542,0.0244787270343564,0.0796166469358987,0.8539278558934439,0.0126890169052664,0.0307097678732027,0.1143027590605116,0.0299713482818298,0.0052359735152472,0.0347879304969889,0.4881716524209465,0.0,COc1cc(OC)cc(OCC(O)CO)c1,2,2.036180075,COc1cc(OC)cc(OCC(O)CO)c1
12208,0.574229659986399,0.9388852728479048,0.0092915536728755,0.2543152312212954,0.4753035246833276,0.0126340903972739,0.0116464381461299,0.0310427017086917,0.352845984550806,0.3209949868149012,0.0287893285198262,1.0,0.4852127900444271,0.3568221570531337,0.1711543833706607,0.9479548426744436,0.0055595223406923,0.5313279618393869,0.0084301646881341,0.0545211208581261,0.7122604472712052,0.0154752559391633,0.0125480573917467,0.1764881126097805,0.0426752498792811,0.0130272794573251,0.0347353935602278,0.4883121448142639,0.0591128690524676,Cc1ccccc1C(O)(c1ccccc1)C(C)CN(C)C,1,3.185251104,Cc1ccccc1C(O)(c1ccccc1)C(C)CN(C)C
9139,0.5758181695048845,0.75393568619238,0.1103743146143035,0.262475483782088,0.7152229474564202,0.1431182191686981,0.0092795150065263,0.229316854470891,0.3488810150064334,0.415872334596522,0.3287795383545295,1.0,0.5727332032914096,0.3591009225599679,0.1358231793987536,0.9591136196259978,0.154644662925534,0.4992959133270989,0.1001418796357823,0.2158229705647044,0.857459466788066,0.0,0.145948678363544,0.3930575449005064,0.0,0.0,0.0349102356143034,0.4879708525537646,0.1674571356514322,CC=CCC(C)C(O)C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C,2,2.908553637,CC=CCC(C)C(O)C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C
8684,0.9969774550804222,0.9365193558583954,0.0,0.2750816113677476,0.4002587732596415,0.0651741149767461,0.0111088564638346,6.257541731269304e-05,0.3524264102428378,0.470511186403407,0.0183186704856483,1.0,0.5964067070658907,0.3570954704158314,0.2958120353467205,0.9493038971372773,0.0233054134491944,0.6370315720411679,0.0,0.0,0.9970737239470924,0.0073260073260073,0.0336695247498317,0.0659836393778577,0.0072535438822354,0.0060459814369954,0.0609032339746116,0.4130334295924545,0.0,FC(F)(F)c1cccc(C(F)(F)F)c1,2,1.891142304,FC(F)(F)c1cccc(C(F)(F)F)c1
1954,0.5772275673312721,0.9363938973309878,0.031671252400087,0.2705942214687129,0.4273822581949624,0.0,0.0106829544591731,0.0178359250324307,0.3540912006647272,0.3526517927174706,0.0288805333961865,1.0,0.5696072662083895,0.3574510567415606,0.1866377963944908,0.9510922518699966,0.0056208732863332,0.5264630619288052,0.0287351161078284,0.024880933399369,0.7213582153558754,0.0245409611082665,0.0322125787781818,0.0590543278675619,0.017271424783737,0.0094147586074179,0.0177889102479193,0.5351006648647415,0.3789637383851649,CC1(C)N=C(N)N=C(N)N1c1ccccc1,1,2.686704234,CC1(C)N=C(N)N=C(N)N1c1ccccc1
3193,0.5740452160454705,0.7301146305682114,0.0116946099487321,0.2746551738703955,0.4754548624984596,0.0235816948864559,0.01092581554234,0.036560109782323,0.3491767225699345,0.4184835393299652,0.0843348921174448,1.0,0.5161499789551015,0.3572673763802605,0.1651101148469339,0.9501184824727236,0.0,0.4162365041887627,0.0106104416228156,0.0264315859727644,0.8565536653982506,0.0197704806794818,0.0200917749826921,0.1926901752694942,0.0305022958324329,0.0423264071601194,0.0348393325341142,0.4879541717287056,0.0663898466038361,O=C(OC1CCC(N2CCCCC2)CC1)c1ccccc1,2,2.5663966940000003,O=C(OC1CCC(N2CCCCC2)CC1)c1ccccc1
10292,0.5736081513039866,0.7284539260149446,0.0115204180605316,0.2909589764300454,0.5196583155608633,0.0118621935246749,0.011015058687176,0.006034055035829,0.3491258338984892,0.3323304861538974,0.1431335089604328,1.0,0.4496437307759735,0.3572400840630479,0.1388253812414376,0.9500227054702144,0.0,0.5496799035357336,0.0104523984842226,0.0280895348853616,0.8556424457814925,0.0051802694592421,0.0124459909527551,0.1226834797636963,0.0239506741958061,0.0069812980203296,0.0348051656075118,0.4880207235360284,0.0443670447658429,CCCCC/C=C/C/C=C/CCCCCCCC(=O)NC(C)c1ccccc1,3,0.98184125,CCCCCC=CCC=CCCCCCCCC(=O)NC(C)c1ccccc1
2986,0.996708811691547,0.9672121758413912,0.0,0.243509295860154,0.3904120069470731,0.0651741149767461,0.066091540697028,0.018023563826867,0.3536995279971381,0.5241209012101798,0.0263089590090474,1.0,0.5691256524531575,0.3593869349349389,0.4232125870795606,0.959726705665548,0.0276258012452794,0.6745788613448871,0.0,0.0,0.9965686669819872,0.1025641025641025,0.0456003660326286,,0.0145070877644708,0.0308497435333772,0.2040106118129235,0.4131174479585573,0.0,FC1(F)C(Cl)=C(Cl)C(F)(F)C1(F)F,1,2.941917639,FC1(F)C(Cl)=C(Cl)C(F)(F)C1(F)F
10159,0.5746758396850262,0.9352002184084636,0.0,0.2591290145940562,0.5772431439220389,0.011091493833384,0.0080387624371986,0.0320751692839764,0.3524254231372981,0.3597244514841082,0.3237078424847454,1.0,0.3775921508901533,0.3608996264375627,0.0888046920490557,0.9679158477814156,0.0,0.5186602651368706,0.0,0.0,0.5709115703489978,0.0,0.0073333986100847,,,0.0,0.017563312143737,0.5354330074327088,0.0353942594302814,CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC,3,1.688124385,CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC
13281,0.5959021373892559,0.9378702037765626,0.0284289079356281,0.0212420429123439,0.4635843371761255,0.0452961922260398,0.1429066514412255,0.0299859155529618,0.3490118712971494,0.4892723105492489,0.0397479994135888,0.8624471717112057,0.7369667281538855,0.3591683098435267,0.183949224704443,0.8269888313167352,0.0121868409716472,0.3864467077908087,0.0408433756577647,0.0824839802612221,0.8557962313853237,0.0166750357136659,0.0588999188790983,0.0312017366365502,0.0349164124699611,0.0031415841091483,0.1748346645214693,0.4879891553828467,0.1283662754431414,CCOP(=S)(Oc1cnn(C)c(=O)c1OC)OC(C)C,0,5.003,CCOP(=S)(Oc1cnn(C)c(=O)c1OC)OC(C)C
5816,0.5736072611291323,0.7079034679663267,0.0195292860112037,0.2887792857649338,0.4899599244930135,0.0244962839219488,0.0089590760262185,0.0239825718374223,0.3490978077595452,0.3309865438274872,0.1621741400325494,1.0,0.464955099460845,0.3591371984400109,0.1080992111706058,0.9592939952152318,0.0060587090966886,0.54963324757758,0.0177187909699897,0.0567212543406513,0.8556421900431306,0.0,0.0179463563472888,0.0578242853766723,0.0048356959214902,0.0,0.0348064222174091,0.4880122267102482,0.0510386054899721,CCCCCCCCC=CCCCCCCCC(=O)NCC(C)O,2,2.09143105,CCCCCCCCC=CCCCCCCCC(=O)NCC(C)O
12869,0.5766558582148036,0.7555333754140087,0.0407925730913121,0.284678570543713,0.5280307626775136,0.047020697610018,0.011295537323115,0.074751326904191,0.3491386452738778,0.4103421751300181,0.0280472329272353,1.0,0.6408671835595988,0.3568686685378238,0.1901034635872567,0.9483044191675792,0.0,0.3763017968986382,0.0370108295468831,0.1935326863587944,0.8557110432747164,0.0478061570484264,0.0598901276776757,0.2064036983774684,0.1076950569736993,0.0272069164664797,0.0348133125817442,0.4879972998487221,0.2329649035130704,COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC,3,1.847841767,COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC
6534,0.5736535748045364,0.9410173774534704,0.0470001385617292,0.0319094426697595,0.5057788246949949,0.0570423078543052,0.1359210956864641,0.0263843903710036,0.3455471780330053,0.4428307122357368,0.0364805867806701,1.0,0.6719716528583881,0.3572312313821511,0.2153909481352134,0.8463195813817818,0.0158740208224964,0.4165365292335811,0.0456529157163125,0.0286317194552897,0.8557699894846854,0.0185133183747955,0.0491077484650449,0.2051266960434185,0.0911474096230867,0.0115157840980762,0.1745509720034653,0.4878743559657087,0.0933887547380081,CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1,3,1.783454529,CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1
5970,0.5736084867385818,0.7119106624019023,0.0115204180605316,0.3610098371540781,0.3388082184791351,0.0118621935246749,0.0106779637466145,0.006034055035829,0.3473657992491203,0.3369275176191341,0.0103079165089854,1.0,0.5779876282767465,0.3574515293269883,0.2048834598401712,0.9510931254966236,0.0,0.5504168449968656,0.0104523984842226,0.0551706017672559,0.8556413492102688,0.0063445084526332,0.0121750705329429,0.0521474068576111,0.0072535438822354,0.0069812980203296,0.0348051332809004,0.4880208535220669,0.1230125565642215,CC(=O)Nc1ccccc1,2,2.227777475,CC(=O)Nc1ccccc1
7006,0.5744902918078953,0.9356469150290032,0.0,0.2534540798648875,0.4968315298975101,0.011091493833384,0.011494465607397,0.024442393274979,0.3524658694710764,0.3580791711878874,0.0782963421855484,1.0,0.4215778283852789,0.3569933268766974,0.1478896621516214,0.948811799450986,0.0,0.5279956633694383,0.0,0.024338748829441,0.5770812815581784,0.0145902112202397,0.0075478247464442,0.2323798034304529,0.0628104440521866,0.0130272794573251,0.0175456407716258,0.535478009542915,0.059197410682023,CC[N+](CC)(CC)Cc1ccc(C(C)C(C)c2ccccc2)cc1,2,2.1728010330000003,CC[N+](CC)(CC)Cc1ccc(C(C)C(C)c2ccccc2)cc1
4554,0.5760722370725213,0.9363755302677266,0.0200676973020051,0.1151584191795065,0.3864730455339341,0.0238309007783555,0.1357757263060091,0.0283840736353523,0.3490167554838423,0.48182584319319,0.0275291355380874,1.0,0.7392339036357792,0.3612106134998125,0.2009156758472894,0.8479937191620687,0.006048062309157,0.5454689901370264,0.0363822488820243,0.0530769922007292,0.8568392540384664,0.0261477517557235,0.0382863156939529,0.0081642084934678,0.0048356959214902,0.1412399180149476,0.1745148510794129,0.4876759228231461,0.1849760135455455,CNC(=O)ON=C1SCSC1(C)C,0,5.516977149,CNC(=O)ON=C1SCSC1(C)C
4763,0.5754436637894484,0.7286914895093142,0.0204239988915061,0.2827440617481858,0.458482800167369,0.011719501361781,0.0106861486795966,0.0569694335856228,0.3491623325531138,0.3806105879161811,0.0090982735100735,1.0,0.5834165486062932,0.3574511392079009,0.1727889881370314,0.951092383441784,0.0,0.4174500250823311,0.0185305580000359,0.1680395306758176,0.8537229811275274,0.0261458908480025,0.0340043635034003,0.1094897989117776,0.0095048313534425,0.0288112823942094,0.0347527953655526,0.4882398622169237,0.2708006094071513,N=C1NCC(CN2CCN(c3ccccc3)CC2)O1,2,2.655874724,N=C1NCC(CN2CCN(c3ccccc3)CC2)O1
12845,0.5741139596276679,0.9412009206152926,0.0299728814901324,0.0305840156886371,0.4972336304563902,0.0444082174570313,0.1359641411858199,0.0584549826867546,0.3467301674904536,0.4014506886582006,0.0556124227291469,1.0,0.6273463907443246,0.3572504061571928,0.1709817525200412,0.8450786125127708,0.0097643157379881,0.3763844235048692,0.0302041989188412,0.0550633054280542,0.8557511940334809,0.0283605614858433,0.044810818278265,0.1686473383120326,0.0562755487149115,0.0333351560156025,0.1745494803693398,0.4879305502372797,0.1089916518742737,CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)ccc1OC,2,2.227362641,CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)ccc1OC
10455,0.5741999206116974,0.7042508192628429,0.0060452503018666,0.3167059114571875,0.273497521298272,0.0,0.0037364820762703,0.0386041924102546,0.3548459915638073,0.2275606700559303,9.134120781371808e-05,1.0,0.4939009570035041,0.3638013095569843,0.0948712512688976,0.982704909101782,0.0,0.539072215487223,0.0054848152870817,0.1145268778211588,0.7118160595018967,0.0089724899003046,0.0134671058507009,,,0.0121673029354414,0.017515270816678,0.5355440955909644,0.362133230255263,CN1CCNCC1,2,1.5930000000000002,CN1CCNCC1
8749,0.5815750273623912,0.7458793594612804,0.0250875908074189,0.332500982234255,0.3574748821040364,0.0248148841216949,0.0109682324084102,0.0102015890562109,0.3473414481957796,0.4256069762522127,0.0103079165089854,1.0,0.6711374319941064,0.3571923382460177,0.2327576593380426,0.9497836702409738,0.0048868076169572,0.5244388350622191,0.0227618038469136,0.0508776311414073,0.9952008178826752,0.0154168328399009,0.0238217901886859,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.0349593626030658,0.4852874517408533,0.1141622607017203,Cc1cc(O)ccc1[N+](=O)[O-],2,2.105898889,Cc1cc(O)ccc1[N+](=O)[O-]
2020,0.5740798561254181,0.7407869490446559,0.0219956847918604,0.272988005771729,0.4788064187468469,0.0235816948864559,0.0109716680026326,0.0486500389838449,0.3490914926368386,0.3619950213635035,0.0869269319578475,1.0,0.5257531708097536,0.35723629912372,0.1387875945587867,0.9499640983086562,0.0060587090966886,0.5069772165469824,0.0199565381368868,0.1322652262030242,0.8556640252524234,0.0051802694592421,0.0253629446856308,0.1399843496866655,0.0679633339924987,0.0069812980203296,0.0348072066843053,0.4880089825624272,0.1090642152474702,CC(N)C(OCCN(C(C)C)C(C)C)C(=O)c1ccccc1,1,3.109782669,CC(N)C(OCCN(C(C)C)C(C)C)C(=O)c1ccccc1
6422,0.576096602142359,0.7293335755861793,0.065824739207031,0.2778240835435212,0.5323197525419043,0.0474487740986997,0.0073603492308377,0.0552948403387829,0.3417786706033168,0.3756781013921154,0.1158179184899112,1.0,0.5992970235755268,0.3608229221196517,0.1342464212846025,0.9675602051780178,0.0297178954761282,0.5379699277553781,0.059722346940608,0.0589213878231765,0.8560547937309849,0.0,0.0607901272094865,0.1553663990687843,0.118301158264053,0.0,0.0348344095481612,0.4879708534417446,0.23593212012637,CC(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C=O)CCCNC(=N)N,2,2.772649668,CC(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C=O)CCCNC(=N)N
1733,0.44375760582232,0.9378646073744806,0.0296799224054316,0.0307408365528052,0.4344653521838655,0.0557996044339642,0.1357304761119333,0.0134201716986649,0.3489979192896243,0.570458847136586,0.0307410671113289,0.8325234700359991,0.6413640049580925,0.358536141181962,0.189009594015398,0.8698216233966797,0.0133485723954359,0.4019254181159061,0.0304520392952712,0.0265388823119662,0.858085174294519,0.0161929921688284,0.0454091274818997,0.0563401561376464,0.0217606316467063,0.0037023923787444,0.165082189815255,0.4877340218724135,0.0,CCOP(=O)(OCC)Oc1cc(C)oc(=O)c1,0,4.8948829080000005,CCOP(=O)(OCC)Oc1cc(C)oc(=O)c1
11321,0.573246296666803,0.9349875735325724,0.0103010748431283,0.2723168938410603,0.2419520091259402,0.0,0.0116530545523083,0.0056617920940539,0.3253728647668773,0.2906570851332198,0.0286976568648714,1.0,0.4796836786201938,0.3564384083090077,0.1264237241050878,0.946116222846069,0.005497857406268,0.5431991186897795,0.0093460965140712,0.0,0.5905506952175976,0.0,0.0054852946330268,,,0.0,0.0174250802376978,0.5357766630613211,0.1720841434513476,C#CC(C)(C)N,2,1.752461342,C#CC(C)(C)N
5184,0.4403324018962127,0.7373214615481045,0.0135750905599873,0.2644653377660862,0.3975116397830637,0.035158504085343,0.0073600078143151,0.0370850252629851,0.6747135544369538,0.3353109061051809,0.0920308538556965,1.0,0.5355225720483052,0.3620054924633296,0.1691758605180305,0.973090286224994,0.0,0.5013543788199037,0.0123165891417179,0.0,0.853844225369367,0.1044463989432818,0.0200017560448447,0.1173025967920759,0.0887901075809749,0.1646123444061784,0.0347733186153335,0.4881895563577479,0.0,C1CC2OC2C1OC1CCC2OC12,2,1.861,C1CC2OC2C1OC1CCC2OC12
3728,0.1231498961486308,0.5111352619379916,0.0,0.2995175843284494,0.3490461679268912,0.0,0.0070847298775921,6.257541731269304e-05,0.3524254231748892,0.1860486517448405,0.1057948091873851,1.0,0.3499579990829395,0.3610073714713956,0.0812309366956559,0.9684410257188626,0.0,0.7287907703541189,0.0,0.0,0.3120326848836461,0.0,0.0,,,0.0,0.0017522452114242,0.7918343412108504,0.0,CCCCCCCCCCC,3,1.193951671,CCCCCCCCCCC
11627,0.5740907647508677,0.7539337433380175,0.0150636394227914,0.2702401555854052,0.4036143672463086,0.0,0.1358645234111558,0.0052306613833438,0.3473645185385058,0.339278175841393,9.134120781371808e-05,1.0,0.59696262034516,0.3559567079715185,0.2603972372145938,0.8453266429486167,0.0,0.5700807130785335,0.0251935130475386,0.0484443559421124,0.6040431347051499,0.0220989586662641,0.017922105407786,0.1438053143118113,0.0456588129002588,0.0112819549522427,0.1745121564653324,0.5356561573458813,0.1649048292013252,NC(=S)Nc1cccc2ccccc12,0,4.7038972480000005,NC(=S)Nc1cccc2ccccc12
7416,0.4423136193919816,0.7435034752347377,0.0215245749124091,0.32305763211745,0.4378698917157052,0.0363584774466237,0.0125498902099372,0.0171051647851753,0.3468393862014318,0.4018014126643211,0.0197823962175663,1.0,0.5348602682304017,0.3558456425538779,0.2457421634448269,0.9431872933138424,0.0059250464290919,0.525952228259797,0.0195291032847829,0.024338748829441,0.8558242232306444,0.0246018744816055,0.0169970423694191,0.2216184736215212,0.0692066715822917,0.0104719470304945,0.0348430867082287,0.4879126542192951,0.0,CC(=O)c1ccc2cc(CC(=O)O)ccc2c1,2,1.814337034,CC(=O)c1ccc2cc(CC(=O)O)ccc2c1
2855,0.9965235865386975,0.9389664613147554,0.014184762168689,0.2668187269535914,0.4954866696345756,0.045221147885647,0.01159817678311,0.0293090664417496,0.3532674388738215,0.4642563111426937,0.0176527190877151,1.0,0.6686287485875737,0.3568639536654573,0.2624035803106065,0.9481767703922084,0.0173352449453547,0.5062976332960207,0.0128697401267936,0.1016479659436128,0.9966176199967606,0.0900718056378101,0.0372258238266516,0.2169785936004773,0.0540394116935326,0.0427845253200288,0.0608763371839835,0.4131883995618011,0.1172840561845865,OC1(c2ccc(C(F)(F)F)cc2)c2ccccc2C2=NCCN21,1,2.955059204,OC1(c2ccc(C(F)(F)F)cc2)c2ccccc2C2=NCCN21
971,0.5735973959107608,0.5095735160954057,0.004762564579663,0.310122075863665,0.312211514660581,0.0,0.0060553713199207,0.0132945681030514,0.3524254269887923,0.1976589984599337,0.0584224106444807,1.0,0.416060281409977,0.3618808614077409,0.077880862143254,0.9727855066547192,0.0,0.6576754093354698,0.0043210430847147,0.0,0.5697722049041022,0.0,0.0065236171672325,,,0.0,0.0174590032011547,0.5356920441938425,0.1364388664033352,CCCCNCCCC,1,2.535079121,CCCCNCCCC
9330,0.5741862273982112,0.9398551450318866,0.0310813753241354,0.0316616998263427,0.4708332863491957,0.0326887160952503,0.1359314194467615,0.0522845743791425,0.3456768095127429,0.4046988584262397,0.0205244918101572,1.0,0.6497102365677071,0.3572451635594307,0.1661768295102785,0.8461274921496077,0.0099489743934044,0.5414871355602763,0.0312099279826152,0.1064831211393895,0.8557241575208246,0.0094099417609976,0.0443218348284523,0.1067676887429409,0.0190096627068851,0.0060459814369954,0.1745508680155649,0.4879327118510156,0.1810978731085888,CCN(CC)CCNC(=O)c1ccc(NS(C)(=O)=O)cc1,2,1.990980885,CCN(CC)CCNC(=O)c1ccc(NS(C)(=O)=O)cc1
4310,0.5747133598642626,0.729891143919749,0.0155149547694926,0.3161998021689203,0.4452720343639161,0.0235816948864559,0.0112048318463194,0.0178138843021044,0.3491606632215474,0.42383758254459,0.0197823962175663,1.0,0.5580526830146767,0.3570450012033511,0.2215380910461868,0.9490605158761076,0.0,0.4151644668125621,0.0140766150033224,0.082308905522427,0.8565246928582805,0.0176865462444915,0.0192040945288126,0.1579405789503702,0.0224909746425996,0.011453671630525,0.0348393062776865,0.487954204682158,0.0695075080644701,Cc1ccc(CCOC(=O)c2cccnc2)cc1,2,1.838347213,Cc1ccc(CCOC(=O)c2cccnc2)cc1
2561,0.4423405375656968,0.7403183294424392,0.0177200657178487,0.3381493776399872,0.425868486508018,0.047020697610018,0.0111739900940593,0.0196425387308835,0.3491435283890157,0.4553623732671704,0.0103079165089854,1.0,0.564578426954179,0.3570596411246671,0.224281065390677,0.9490719804992792,0.0,0.4134698181286256,0.01607729746233,0.0265811120099755,0.8565632580392998,0.0272792281255062,0.025710935618,0.1419661078890307,0.0305022958324329,0.0126407582727362,0.0348451065984149,0.4879225587531743,0.0,CCOC(=O)/C=C/c1ccc2c(c1)OCO2,2,2.366,CCOC(=O)C=Cc1ccc2c(c1)OCO2
13234,0.5769657687281728,0.5285542875601873,0.0130723094281359,0.321530236895139,0.3490461679268912,0.011719501361781,0.0096821463294533,0.0134201716986649,0.325253340165844,0.3106434283796931,0.0197823962175663,1.0,0.5423743605900272,0.3583842031375269,0.162199405706802,0.9556049147813812,0.0,0.4986084205367373,0.0118604191735062,0.0,0.8532394868636871,0.0,0.0122399785943216,,,0.0,0.0347525463263826,0.4882403934608885,0.0970374745103601,C/C=C/C=C/COCCC#N,2,1.621,CC=CC=CCOCCC#N
745,0.4416843591667823,0.7281518854979249,0.0135157069617371,0.3155663139000469,0.2934762985034055,0.0237243870493498,0.006704482824941,0.011754967018168,0.347056674998662,0.3699406756880615,0.0394734512273189,1.0,0.5267123638910837,0.361170619063879,0.1428510199222161,0.9686818112753972,0.0,0.5249578149294619,0.0122627107990158,0.0583792032532485,0.8559639099966071,0.0,0.0112783142172308,0.0277427029091172,0.0145070877644708,0.0,0.0348170563810298,0.4879648048195354,0.0,CCCC(=O)C(C)=O,3,1.182391824,CCCC(=O)C(C)=O
2579,0.442643450811367,0.7088602371888173,0.0257843583602209,0.2838973489242233,0.3981349508785931,0.0588828911346929,0.0085836200055,0.0383379409795994,0.3488616924173319,0.4336849334105049,0.0193148488112453,1.0,0.5853172014674937,0.3593532987823217,0.1871000140426285,0.9601411013772964,0.0118500928581839,0.4134499940426174,0.0233939764012858,0.053162224019951,0.8568631643335034,0.0125062767852494,0.0307631755407128,0.0741457307928362,0.011514283189158,0.0052359735152472,0.0348611054906858,0.4878635212283876,0.0,CCOC(=O)/C=C/C(=O)OCC1CO1,2,2.049,CCOC(=O)C=CC(=O)OCC1CO1
10756,0.5769732631233231,0.9363735954473325,0.0264771670064728,0.2099356409934278,0.2960039896622891,0.0118621935246749,0.2092862515243315,0.0093027786198166,0.3253821937447743,0.4140389232000498,0.0048626902933282,1.0,0.8753986084830683,0.3621879023678221,0.4077666481466783,0.9723111427345216,0.0090729333307162,0.5161366858321549,0.0240225570661446,0.0,0.8556443112432005,0.0,0.027872545854867,0.0064543735329626,,0.0,0.5909067966237581,0.4880207384450772,0.2621783623580093,N#CC(Br)(Br)C(N)=O,1,3.068661949,N#CC(Br)(Br)C(N)=O
819,0.5742295641614212,0.737326822219264,0.0049367564678635,0.2887293978287217,0.4567631450401598,0.011719501361781,0.0113706128573701,0.032559387698256,0.3530545979869861,0.3196041493110054,0.0090982735100735,1.0,0.4983222725072073,0.3570385708426517,0.1826121269545204,0.9490179943893328,0.0,0.5058761052005515,0.0044790862233077,0.0286317194552897,0.8533599774902803,0.0103605389184842,0.0133958649453603,0.1766088776711939,0.0345428495674741,0.0139625960406593,0.0347525934966611,0.4882403285542579,0.0655464365269984,CN(C)CCOC(c1ccccc1)c1ccccc1,1,2.816089963,CN(C)CCOC(c1ccccc1)c1ccccc1
5480,0.5732454737598129,0.7399267629691869,0.0103010748431283,0.2806682755583908,0.3605433610111396,0.0,0.0112340588130088,0.006170181927118,0.3548454465108753,0.2872834021431433,0.0374300409808614,1.0,0.4662245766021149,0.3570057183791612,0.1737842537106119,0.9488707799588806,0.0,0.585503668604672,0.0093460965140712,0.0264315859727644,0.593166987266558,0.0248015434555316,0.0058764119941893,0.1370634694369293,0.0239506741958061,0.0171531585732289,0.0174248576636665,0.5357766342475272,0.1005568583150226,NC1CCc2ccccc2C1,1,3.1679697630000003,NC1CCc2ccccc2C1
5973,0.4422708520235816,0.7082010981726473,0.0104119242265286,0.2954303962414868,0.2680811909648863,0.0235816948864559,0.0055310879695839,0.0122672651412479,0.34731395942249,0.391479540201886,0.0397479994135888,1.0,0.5193770890361756,0.3622411362704168,0.1178059883370762,0.9743348552661936,0.0,0.4107303527118531,0.0094466694204486,0.0302896683678868,0.8565456368316727,0.0,0.0118169870183971,,0.0072535438822354,0.0,0.0348392765025108,0.4879544347458456,0.0,CC(=O)OC(C)C,2,1.321191469,CC(=O)OC(C)C
7676,0.4407892235581159,0.9356529000991431,0.0153170094419921,0.2642601587249329,0.4048889272228299,0.0360730931208359,0.0107071238546966,0.011074791658868,0.352465869471077,0.4214787327875345,0.0480128361232578,1.0,0.5357348881478681,0.3574348878457646,0.1834415996734432,0.950843078073835,0.0057442031551818,0.4197120487408116,0.0138970205276485,0.0561790697707233,0.8548701567119926,0.0556465502763747,0.0195304825220121,0.0801252566857298,0.0345428495674741,0.0165339350212854,0.0347881571527599,0.488166418041671,0.0,CCC1(CC)Oc2cccc(O)c2O1,0,3.625558478,CCC1(CC)Oc2cccc(O)c2O1
11594,0.4413985162929603,0.9361406375324476,0.0067578534808685,0.2659347160267077,0.4107693141369719,0.0118621935246749,0.0660273287140913,0.0059087712177403,0.3490440049115116,0.3092584590870315,0.0496900265284907,1.0,0.516419913669697,0.3572438951465929,0.1850989103797921,0.94990726718885,0.0,0.5203824043906056,0.0061313553995079,0.0737516034794944,0.855641842790557,0.0125062767852494,0.0116111636909029,0.1119373269827673,0.011514283189158,0.0060459814369954,0.2040017841365238,0.4880211694801475,0.0,CC(C)(C)C(=O)CCc1ccc(Cl)cc1,2,1.854042335,CC(C)(C)C(=O)CCc1ccc(Cl)cc1
2002,0.4429751342936525,0.935437448251625,0.0312357726795858,0.0273544237084304,0.5447464905107584,0.0684377982069365,0.6409696328304666,0.0270656914544473,0.3488890978860487,0.6914723152027598,0.1847452331288995,1.0,0.516669940928356,0.3607418709976115,0.1320859988888007,0.4907925461097336,0.0265142947787259,0.4112297557943039,0.0283400082613458,0.0286415843040159,0.8572622812141869,0.0,0.0452271569919983,0.1971243656351593,0.0605398370147588,0.0,0.1399254552567082,0.4878825830372734,0.0,CCCCC(CC)C(=O)O[Si](C)(OC(=O)C(CC)CCCC)OC(=O)C(CC)CCCC,2,2.316686585,CCCCC(CC)C(=O)O[Si](C)(OC(=O)C(CC)CCCC)OC(=O)C(CC)CCCC
5109,0.5742209874851933,0.736933927689103,0.002565371444407,0.2600205803020324,0.4428123181620443,0.0,0.0078002250987956,0.0486482646994629,0.6555072288379169,0.2555942218072431,0.08424322046249,1.0,0.4577828898245734,0.3603344395133567,0.1278735207851492,0.9653304555087402,0.0,0.5374326995173113,0.0023275444047341,0.1101266108561084,0.7122800950628653,0.0451805244279709,0.0150858849312068,0.2106934203467362,0.0426752498792811,0.0468319708339255,0.0175144150261909,0.5355378156675714,0.1670375126655454,C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]2C1,2,2.387662287,C1CCN2CC3CC(CN4CCCCC34)C2C1
5902,0.1508546945320301,0.7765457565935374,0.0,0.3031447818111978,0.471047714601797,0.0,0.0137478109890254,6.257541731269304e-05,0.3545180383030251,0.3529438121291834,0.0205244918101572,1.0,0.3862052210496328,0.3549083634548291,0.2527184697198189,0.9386107403772418,0.0,0.524531654737507,0.0,0.0,0.6160826489702484,0.0457147621931705,0.0,0.3233819100849103,0.2010150954892353,0.0200273135100476,0.0034002052850697,0.78207047674522,0.0,Cc1c2ccccc2c(C)c2c1ccc1ccccc12,1,2.8942821810000003,Cc1c2ccccc2c(C)c2c1ccc1ccccc12
3584,0.575875113763711,0.7148673976223807,0.0262237969872721,0.362773977284595,0.2987700250050759,0.0252681807945478,0.0076052588342947,0.0204632583751212,0.3545202965712817,0.4082375611440067,9.134120781371808e-05,1.0,0.7475267506214778,0.3601574716705222,0.2460275617112469,0.9644932082886932,0.0,0.5757677446327729,0.023792676137282,0.0,0.7180468826528721,0.0146520146520146,0.0246968560317342,0.0365114503477506,0.0072535438822354,0.0036275888621972,0.0347447359155961,0.4882604244790417,0.3079504346025574,Oc1cc(O)ncn1,2,1.61006853,Oc1cc(O)ncn1
2389,0.5742606662589769,0.9390347010991794,0.0719016607612977,0.2495526285126706,0.5523360124602968,0.0987570325603943,0.0117692734096568,0.0743833663559061,0.3489088181900633,0.4330808111663946,0.0452273302842094,1.0,0.6336886891466541,0.3566578396567124,0.2158540572947967,0.947087427572889,0.0744116354329642,0.5300838112953246,0.0652358973437976,0.0761597813331232,0.8560133697907466,0.0580818025193059,0.0595935324057961,0.166740365378719,0.3663836139577404,0.0201101714389705,0.034844239572999,0.4879714848151791,0.0729925394743049,CN(C)[C@@H]1C(=O)/C(=C(\N)O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,2,2.740939604,CN(C)C1C(=O)C(=C(N)O)C(=O)C2(O)C(=O)C3=C(O)c4c(O)cccc4C(C)(O)C3CC12
2146,0.5754115782782361,0.9423331687689672,0.0346127199667451,0.0312125886369949,0.5263019153692833,0.0558503985567419,0.135944163375412,0.0379737470060626,0.3467271883797984,0.4578438979042846,0.0457616004906054,1.0,0.7506907384336282,0.358580839583944,0.2522043796113503,0.8448909429172659,0.0336698257072683,0.5343520523943621,0.0445573894147015,0.1104907295717229,0.8559452776442013,0.0522359836060675,0.0646494540726932,0.1444379337296061,0.1324776747533738,0.0705799216679727,0.2040017982328941,0.4879221058567273,0.142493937845449,CC(C)=CC(NC(=O)C1C(=O)c2sc(Cl)cc2S(=O)(=O)N1C)[n+]1ccccc1,0,4.644393287,CC(C)=CC(NC(=O)C1C(=O)c2sc(Cl)cc2S(=O)(=O)N1C)[n+]1ccccc1
13299,0.5961255526151998,0.7723968622428389,0.0192086145806528,0.3305661767934441,0.4994626520502537,0.011719501361781,0.0110740581567363,0.0229975392452314,0.3491037432091284,0.4507435923411051,0.0103079165089854,1.0,0.590444108220099,0.3572517547250131,0.2251611008256468,0.9500618785491516,0.0,0.3751423066642767,0.0174278479193979,0.0580192208525609,0.8557042686617022,0.0639176346999908,0.033541567380553,0.1919101252424028,0.0690768193801109,0.0312856337049,0.0348073323613248,0.4880080818547819,0.1670556891049684,COc1cccc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)c1,3,1.759,COc1cccc(C=Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1
11339,0.4429774843625478,0.9356431525731472,0.0392446406302579,0.2542039392920502,0.4694275947929368,0.0833791750566417,0.0084680679560062,0.0500427243800984,0.3415545394043181,0.4202408088730564,9.134120781371808e-05,1.0,0.5807030320830877,0.3596637182705156,0.1906645826591851,0.9617330868588944,0.0297078766661637,0.4148519606436698,0.035606400747113,0.0797433360299266,0.8571530830421324,0.0,0.0427360859856096,0.0777350366264257,0.0072535438822354,0.0,0.034879998051254,0.4878635336105235,0.0,C=CC(=O)OCC(CO)(COC(=O)C=C)COC(=O)C=C,2,2.21218906,C=CC(=O)OCC(CO)(COC(=O)C=C)COC(=O)C=C
7721,0.5741401003510076,0.936358615732763,0.0790712405233674,0.2517927585160933,0.5494326362484977,0.0847802766389458,0.0074354736490055,0.1167539526049053,0.3524351246931637,0.3701432183275021,0.1462548574219763,1.0,0.6112033372661262,0.3607121565117411,0.126594171422607,0.9669678444233384,0.0602722710365961,0.5160425958773412,0.0717408092527073,0.0814948914008186,0.8544024997809871,0.0507145643119306,0.0751273599406173,0.1590416662839147,0.227246882966695,0.0244693367263691,0.0348201191600486,0.4881013906761353,0.1777129209481389,CNC[C@@H]1CC[C@@H](N)[C@@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3OC[C@](C)(O)[C@H](NC)[C@H]3O)[C@H]2O)O1,3,1.666120944,CNCC1CCC(N)C(OC2C(N)CC(N)C(OC3OCC(C)(O)C(NC)C3O)C2O)O1
3774,0.4422703631646307,0.7078298093363464,0.0104119242265286,0.3001554837531262,0.4382178416363911,0.0235816948864559,0.0089386682269693,0.0127756549743119,0.349161647780258,0.3896889941746644,0.1137850977107842,1.0,0.4530308393938337,0.3591372858136306,0.1238849874213618,0.9592943559282032,0.0,0.4102483417427842,0.0094466694204486,0.0280895348853616,0.8565180196418033,0.0,0.012455563898061,0.0470875340487315,,0.0,0.0348392971328237,0.4879542807202726,0.0,O=C1CCCCCC=CCCCCCCCCO1,1,2.871886211,O=C1CCCCCC=CCCCCCCCCO1
4805,0.5751590194546392,0.758442036801536,0.0167184623606959,0.3279015318235437,0.3732822202550917,0.0126340903972739,0.0095742412408601,0.0098415002797441,0.341767831029902,0.434251914699052,0.0199652727488814,1.0,0.6007696603693202,0.3583930593487689,0.1942467052250523,0.955492825193155,0.0,0.4515431256565286,0.0151685494154199,0.0822802870857886,0.8556612441372518,0.0181055276248427,0.0188476172732078,0.0591685266366582,0.0345428495674741,0.0040557676451471,0.0348070061337668,0.4880105996161274,0.1131259811465197,C=CCn1ccc(=O)c(O)c1C,2,2.314899024,C=CCn1ccc(=O)c(O)c1C
12383,0.4423865599453991,0.9359295596946696,0.0250282072091688,0.0251432981526717,0.5239010949709741,0.067383318397005,0.641097551362227,0.0710890018571455,0.3490228363723555,0.4376073449094878,0.1520472737498705,1.0,0.5789797639005315,0.36135469810931,0.1676234168244648,0.4900009838665508,0.0511990261461369,0.4208035762093407,0.0227079255042114,0.0,0.8566292453829937,0.0152668994270389,0.0673414757623371,0.0274402204671038,0.088255949006193,0.0049365231716593,0.1399518125866344,0.4879194114251356,0.0,C[Si](C)(C)OCC1OC(=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C,2,2.429148056,C[Si](C)(C)OCC1OC(=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C
10604,0.5760724953642271,0.7291706099320497,0.0237217680476652,0.1184696918303225,0.3863791859318919,0.0355504021401366,0.1356451211789962,0.03061911245006,0.349025328272488,0.4818529092394078,0.0287893285198262,1.0,0.7274672388375905,0.3618073467891271,0.1824999920628621,0.8493927579722288,0.006048062309157,0.5161633742822103,0.0306100824338643,0.0308318529378149,0.856855511631966,0.0176865462444915,0.038496625569105,0.0320280385394103,0.0190096627068851,0.0256424817916415,0.1745016954916414,0.4876695559398269,0.1854692591148727,CCC1OCS/C1=N\OC(=O)NC,0,3.93,CCC1OCSC1=NOC(=O)NC
6400,0.5739756159112257,0.93899736905357,0.0184524634296007,0.0237199421669429,0.424859376141071,0.0343488374602849,0.1391466213935814,0.0344974219692627,0.3491044097346498,0.4355129333204947,0.0479622861404309,0.862041363732618,0.717828522350962,0.3617705859919692,0.1769438926058558,0.8419720478009288,0.0066715834648809,0.5370261088144288,0.0384404015732475,0.0767662601210404,0.8556863898413833,0.0176865462444915,0.0461687540172115,0.0345303977989213,0.0036267719411177,0.052153140625882,0.1745783124993665,0.4879907482950796,0.0852745682042121,CCOP(=O)(SC(C)CC)N1CCSC1=O,1,3.667001045,CCOP(=O)(SC(C)CC)N1CCSC1=O
3857,0.5751825417770051,0.7494057217852983,0.0168966131554464,0.2782740807981612,0.4474012952457056,0.0347594007005372,0.0097021447653394,0.0244471805731109,0.3491481669936531,0.396567415968116,0.0768121510003667,1.0,0.557887419198895,0.358460404259171,0.1584563030032906,0.955939855538923,0.0,0.3632948746697916,0.0153301844435265,0.0,0.8559544498959614,0.0311114102492714,0.0260444008215088,0.1093988801892533,0.0654095241471157,0.0382461835463201,0.0348219535765625,0.4877006890550147,0.0758720563281709,CON(C(=O)c1cc(C)oc1C)C1CCCCC1,2,1.822745619,CON(C(=O)c1cc(C)oc1C)C1CCCCC1
757,0.4399162675989325,0.5149605061010827,0.00365407074566,0.297921385258297,0.4660284542445497,0.011719501361781,0.0076312061432609,0.0067413735579888,0.3417774285794639,0.3185508178441942,0.1618995918462795,1.0,0.3990050353235254,0.3604080653804725,0.0979794389094112,0.9653825612150664,0.0,0.3734365722806683,0.0033153140209407,0.0,0.8533592264198367,0.0,0.0064019664031751,,,0.0,0.0347526268744103,0.4882402982443289,0.0,C=COCCCCCCCCCCCCCCCCCC,3,1.67613232,C=COCCCCCCCCCCCCCCCCCC
3801,0.5741877450372892,0.9363822782130692,0.0506858805597893,0.1159541077334402,0.5632360419113559,0.0708877768222617,0.1356455492675522,0.0514736175707387,0.3488839425017239,0.4518592495600816,0.0714860138203686,1.0,0.6708630373362656,0.3570717960178051,0.2433278365172397,0.849347069412374,0.0519938515803896,0.450291826859143,0.0550744419101668,0.0451058189385285,0.8571780979804596,0.1761937619257535,0.0641712831284945,0.2236066433905019,0.2351676272846305,0.1614396431429841,0.1745017055785433,0.4878825828765558,0.1112725722327504,CC1(C)SC2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)OC1OC(=O)c2ccccc21,2,2.682623349,CC1(C)SC2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)OC1OC(=O)c2ccccc21
6099,0.4413978975290236,0.936337240523842,0.0067578534808685,0.2512355326886195,0.3728707085303749,0.0118621935246749,0.0085786564818122,0.0059087712177403,0.3491119355821401,0.2898172534198863,0.0781134656542333,1.0,0.4323979238298481,0.359563429680067,0.1156962358123661,0.9613510657301372,0.0,0.5202311549039961,0.0061313553995079,0.0561790697707233,0.8556369653677744,0.0109890109890109,0.0058344233460682,0.0777091382754388,0.0048356959214902,0.0157079205457417,0.0348050379259891,0.4880211936472267,0.0,CCC(C)(C)C1CCC(=O)CC1,2,1.553934645,CCC(C)(C)C1CCC(=O)CC1
13009,0.5742288971238556,0.9417738875278038,0.0682594667352877,0.0320240709504432,0.632812501099761,0.0962715259327841,0.1360001449182831,0.0526297634512605,0.3449565390292793,0.4571433828608345,0.0615103368535179,1.0,0.655673871411251,0.3567628990848256,0.2466060114240048,0.8461020077961309,0.0301293208455348,0.1311845926223241,0.0709613692282824,0.164288744619897,0.9948967988452694,0.0424979114162727,0.0865046688502346,0.6195232815687446,0.1374869808671054,0.0302299071849775,0.1745704944499266,0.4878236837962267,0.0542461638145876,CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc([C+](c2ccc(N(CC)Cc3cccc(S(=O)(=O)O)c3)cc2)c2ccc(S(=O)(=O)[O-])cc2)cc1,2,2.573394415,CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc([C+](c2ccc(N(CC)Cc3cccc(S(=O)(=O)O)c3)cc2)c2ccc(S(=O)(=O)[O-])cc2)cc1
10349,0.4414194029620453,0.9351965766696706,0.0104119242265286,0.1184871976399419,0.4667963616291339,0.0235816948864559,0.1356453079450905,0.0238982124409565,0.349083340138445,0.3374238703260314,0.0973369732576649,1.0,0.4890969223549811,0.3579584914035802,0.132420722219643,0.8493664082364175,0.0,0.4876595429803997,0.0185341498895493,0.0311036371654511,0.8556517219938732,0.0,0.0182252452046864,0.1013900022210885,0.011975337097903,0.0,0.1745016990734562,0.4880095226516524,0.0,CCSC(=O)/C=C(C)/C=C/CC(C)CCCC(C)(C)OC,3,1.494876426,CCSC(=O)C=C(C)C=CCC(C)CCCC(C)(C)OC
6711,0.4399150996085241,0.5063098201342278,0.00365407074566,0.3432445769840375,0.2363822512865371,0.011719501361781,0.008215954797095,0.0067413735579888,0.3415462183338384,0.3210161280028392,9.134120781371808e-05,1.0,0.4924846045054522,0.3596986566764071,0.1426021339562097,0.9620139154444044,0.0,0.3779437680492723,0.0033153140209407,0.0,0.8533587637827627,0.0,0.0062803230638645,,,0.0,0.0347525891316362,0.4882404209398181,0.0,C=CCOC=C,2,2.184526249,C=CCOC=C
5673,0.591148643697488,0.7272420849917187,0.0233456719254141,0.3101783579189751,0.3680506981326965,0.0235816948864559,0.0059184468185768,0.0245803698736963,0.3418288369604359,0.4806993509527434,0.0394734512273189,1.0,0.6370127312312616,0.3618999521028723,0.1356622778364584,0.9728431136466829,0.006048062309157,0.4303460885417092,0.021181372460983,0.0,0.8586393712414815,0.0,0.0312174037864495,0.0196170533554805,,0.0,0.0349032559121816,0.4858757313337091,0.2088826024315327,CCCCN(N=O)C(=O)OCC,2,2.286805641,CCCCN(N=O)C(=O)OCC
12466,0.5749665525705348,0.9389191846065758,0.0366673924662008,0.256900766889238,0.6077687374767204,0.0480779788084048,0.0122526842858992,0.0526793333638589,0.3489249390289378,0.3829209382359949,0.0083561779174827,1.0,0.5637091123899822,0.3567999769656705,0.2462664802869382,0.9478892303311108,0.0290556354694891,0.4904934738245356,0.0332680806738384,0.1614827891356397,0.8558707399519925,0.14931825859445,0.0451803052765852,0.7095606551916593,0.4126901670679685,0.1072135647278313,0.0348209988727566,0.4879716182367963,0.0915970309573942,COCCN1C(=O)C2C3C=C(C(O)(c4ccccc4)c4ccccn4)C(C3=C(c3ccccc3)c3ccccn3)C2C1=O,0,4.801373978,COCCN1C(=O)C2C3C=C(C(O)(c4ccccc4)c4ccccn4)C(C3=C(c3ccccc3)c3ccccn3)C2C1=O
3328,0.1406806397174902,0.9391033636158916,0.0,0.0237631997832866,0.4775626260212766,0.0,0.1358286934793292,0.0062915580834954,0.3527311804601215,,0.0103079165089854,1.0,0.4434970200119816,0.35746750123292,0.2175730122194126,0.8653269695451552,0.0072086322140487,,0.0,0.0,0.5762745870459927,0.013458734850457,0.008040102159734,0.2232007060301893,0.0217606316467063,0.020943894060989,0.1650574954313002,0.7861158473684173,0.0,CC[PH](c1ccccc1)(c1ccccc1)c1ccccc1,1,3.546842832,CC[PH](c1ccccc1)(c1ccccc1)c1ccccc1
8209,0.9956244035713608,0.9374215019859372,0.0104119242265286,0.0301042998168549,0.2941765895923176,0.0328702336149206,0.1358065592459901,0.0129703562241715,0.3493830659045847,0.4549505347785664,0.0295314241124171,0.8297628291099032,0.6892917860133667,0.3622426787782001,0.1338393148486211,0.8681414388182448,0.0076225962783748,0.5485551731696192,0.012970313033171,0.0291569930313105,0.9948872854322934,0.0,0.0242430062792414,,,0.0,0.16508490537213,0.4132904883075367,0.0,CC(C)OP(C)(=O)F,0,5.406056846,CC(C)OP(C)(=O)F
12322,0.5740555632798967,0.7354720229805847,0.0116946099487321,0.2862318865809798,0.4268802061808533,0.0235816948864559,0.0109065619467565,0.0239617907477371,0.3491607198862596,0.4594793213945456,0.0478294928133482,1.0,0.553496149241962,0.3572735338196182,0.1784610791621269,0.9501845585506896,0.0,0.4278727518507869,0.0106104416228156,0.0550633054280542,0.8565352670242521,0.0386800304995562,0.0194666108872524,0.123117201936858,0.016606469981961,0.0383218637313314,0.0348394043902032,0.4879539480624504,0.0851783633924223,CCOC(=O)N(Cc1ccccc1)C1CC1,2,2.201127858,CCOC(=O)N(Cc1ccccc1)C1CC1
6329,0.3445458009399198,0.7033420263260504,0.0,0.2705159318549643,0.204328640270571,0.0,0.0660253226676047,0.0054981931034343,0.3521601520351289,0.2155690485181713,0.0379333314636816,1.0,0.4668856631917988,0.3617703671936174,0.1180192163777171,0.9718298423495872,0.0,0.7234039123709856,0.0,0.0235234532472169,0.429285936324085,0.0,0.0055040273575607,0.0129087470659252,,0.0,0.2040017797551851,0.7929534013281478,0.0,CCC(C)Cl,2,1.5269749819999998,CCC(C)Cl
8359,0.4436728745476868,0.9409853943155788,0.0510580177754903,0.0322157856544044,0.4245233610253686,0.081083076488159,0.135916597749265,0.035567094334919,0.3454447975253479,0.4551856485950424,0.0073150520623366,1.0,0.6898488857159023,0.3570826772569948,0.2945927887494678,0.8461937149297777,0.0377967897714298,0.5663831131305734,0.049334602467628,0.0,0.8559561563560845,0.0098978559124243,0.0466596287246794,0.1073993785537312,0.0661023255532077,0.0052359735152472,0.1745516908529312,0.4878400330490653,0.0,O=C(O)c1cc(C(=O)O)cc(S(=O)(=O)O)c1,3,1.581721278,O=C(O)c1cc(C(=O)O)cc(S(=O)(=O)O)c1
4505,0.5742549423661705,0.9415570462799776,0.0345018705833448,0.2355018243707136,0.5806692783711238,0.0599401723330797,0.0108154805052642,0.0729300007656723,0.3488910972461082,0.42464609376994,0.0978045206639859,1.0,0.5412091739490458,0.3576882289401603,0.1595300773429991,0.9521956611814932,0.0053748415262029,0.4771884201468888,0.0313033171099656,0.190537133117071,0.8573927010222746,0.1157818475495487,0.0448854197145822,0.3215110969344708,0.2148716029980679,0.0670835193076257,0.0348736017693368,0.4878812440555941,0.0745249994068662,CC(C)C1=CC23CCC4C(C)(C(=O)N5CCN(CCO)CC5)CCCC4(C)C2CC1C1C(=O)OC(=O)C13,2,2.165787649,CC(C)C1=CC23CCC4C(C)(C(=O)N5CCN(CCO)CC5)CCCC4(C)C2CC1C1C(=O)OC(=O)C13
2859,0.5925518293204968,0.7298259029566458,0.033120212197391,0.298744318609622,0.437093416591222,0.012450478195912,0.066025912690943,0.0343975582172006,0.3473396938394359,0.4133847578324365,0.0097486974477096,1.0,0.76527504671744,0.3583546743379354,0.244357767959244,0.9556088726826952,0.00499500221899,0.5227182727154198,0.0300497476697616,0.1130048436844018,0.9952016685375056,0.0261458908480025,0.0511538808293073,0.0947334243077837,0.011514283189158,0.0187281627910901,0.2040017852218461,0.4852626687828868,0.3765238518280427,O=[N+]([O-])/N=C1\NCCN1Cc1ccc(Cl)nc1,1,2.754458764,O=[N+]([O-])N=C1NCCN1Cc1ccc(Cl)nc1
1650,0.4415754620806205,0.7314929806759641,0.0135157069617371,0.1189493844298579,0.4359623303524699,0.0237243870493498,0.135645404300073,0.0104044892683153,0.3489255217018778,0.3689064634103673,9.134120781371808e-05,1.0,0.5752830191860313,0.3572687160036553,0.2915267819609431,0.8493444779849685,0.0,0.5446883250297767,0.0213501912681165,0.048677497658882,0.855818405364405,0.0103605389184842,0.0184069151850458,0.1556285625617361,0.0426752498792811,0.0139625960406593,0.1745016989729213,0.4879716200554631,0.0,O=C(SC(=O)c1ccccc1)c1ccccc1,3,1.509290358,O=C(SC(=O)c1ccccc1)c1ccccc1
3308,0.5735972911657561,0.5129852047563538,0.004762564579663,0.302342653932662,0.2706263042305481,0.0,0.0064530836244155,0.0132945681030514,0.6499850639611998,0.2040117412227918,0.0379892600421372,1.0,0.4446878179643812,0.3614698349661533,0.0948177930788159,0.9707029374873432,0.0,0.6582737440533812,0.0043210430847147,0.0,0.5697720874147971,0.0077704041888631,0.0065933480922062,,,0.0,0.0174589919415769,0.5356920634734208,0.1772964784934661,C1CCCNCC1,0,3.680440622,C1CCCNCC1
8472,0.6089626949546296,0.7641566532868911,0.0517231140758922,0.2291187848009144,0.5466872073886347,0.0109284999221816,0.2091795659631522,0.0407063917541088,0.3490719043299107,0.434970776250074,0.038731355634728,1.0,0.6994217965603655,0.3569405143347941,0.2718388736209223,0.9485348615404302,0.0,0.3846887361431577,0.0469280364935974,0.1033059148562099,0.855893956225823,0.0766311560209544,0.073187302697979,0.2954999590349574,0.1619580716330501,0.0361587227982068,0.5908965446715229,0.4879671989892487,0.3311361794042488,CCCc1c(Cc2ccc(-c3oc(Br)cc3-c3nn[nH]n3)cc2)c(=O)nc2nc[nH]n12,1,3.205307239,CCCc1c(Cc2ccc(-c3oc(Br)cc3-c3nn[nH]n3)cc2)c(=O)nc2nc[nH]n12
2955,0.574045495913454,0.9352106091244466,0.023654466636315,0.2659641437008566,0.5454082103814903,0.0345101948086376,0.0120364713067714,0.036560109782323,0.3488639164681476,0.4451614528365261,0.0674293429467406,1.0,0.5411430121117397,0.3564389208462765,0.2026090265100406,0.945817141799938,0.0114845687697843,0.3749645131191306,0.0214615398430344,0.0773092171141717,0.856765874394147,0.03806148823561,0.0326954786071712,0.283488965295551,0.1806189509641986,0.0322012306484385,0.0348503431574754,0.4879008347923552,0.0441991076635819,Cc1c(-c2ccccc2)oc2c(C(=O)OC(C)(C)CN3CCCCC3)cccc2c1=O,2,2.326747036,Cc1c(-c2ccccc2)oc2c(C(=O)OC(C)(C)CN3CCCCC3)cccc2c1=O
12098,0.4422768855522396,0.7084105216602399,0.0184207921772006,0.2876082178714159,0.2930087862351803,0.0362157852837298,0.0059714972500098,0.0246165652660999,0.3473216709550789,0.4001430461465044,0.0287893285198262,1.0,0.5515058630102694,0.3618316651278723,0.1274045559171363,0.9721739734039672,0.0059250464290919,0.4897013161825471,0.0167130619062157,0.0311036371654511,0.8556657537127147,0.0,0.0172690293577341,0.0258174941318504,0.0072535438822354,0.0,0.0348405765831677,0.4879377826012976,0.0,COC(C)CC(=O)O,2,1.5909249280000002,COC(C)CC(=O)O
4651,0.5887596783668527,0.936459408253172,0.0227637126625625,0.1159321640622569,0.4794980513580885,0.0238309007783555,0.1357914728202376,0.0544900825324533,0.3490413642376538,0.4915174548045291,0.0321397067528783,1.0,0.8574848291811302,0.3612104889590052,0.2618957371134129,0.8479514984855648,0.0091494634102817,0.5060019905468771,0.047915806109804,0.1447648194596918,0.8568519844239948,0.0383639224557513,0.0758017037775866,,0.0140064392381388,0.1181226582057636,0.20402821884281,0.4876757115792451,0.2292933081376422,CN(C)N=C1SC(=NOC(=O)N(C)SC(Cl)(Cl)Cl)C(C)(C)S1,0,5.085153932,CN(C)N=C1SC(=NOC(=O)N(C)SC(Cl)(Cl)Cl)C(C)(C)S1
13313,0.5742341419902963,0.9378264826821376,0.0724123597062491,0.2485642206132764,0.6335291470933138,0.1562972581709127,0.0086932458364291,0.1513418112247502,0.3488879906854237,0.4038804702919698,0.2644832032253054,1.0,0.5415858914580519,0.3599507326568589,0.1314793103086367,0.9630543689217334,0.1009974700791426,0.4161413751100137,0.0656992510910363,0.1943965993975377,0.8568136715029949,0.0347119811141444,0.0878954224512323,0.1701975555009557,0.4099544086328304,0.0130272794573251,0.0348954197057286,0.4878901158648587,0.0242195133613526,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)C(C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,2,2.77,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(OC)CC(C)C(=O)C(C)C(O)C1(C)O
9065,0.5755024900692798,0.711249167157856,0.0096557730754765,0.3612074135379176,0.413094601933638,0.0,0.0108905958748385,0.006470105992432,0.6189537334961623,0.320776992384398,9.134120781371808e-05,1.0,0.508849092735647,0.3574500547684773,0.2352402307061404,0.9510902970521852,0.0,0.5555106135233248,0.0087606185233742,0.024880933399369,0.7146769868202392,0.0126890169052664,0.0135151451125334,0.0960369651415189,0.0036267719411177,0.0139625960406593,0.0176383457195244,0.5353030308429613,0.1695983407204956,C(=N\c1ccccc1)\Nc1ccccc1,2,2.013377516,C(=Nc1ccccc1)Nc1ccccc1
8247,0.6057357788169468,0.7120958457108294,0.01454898157129,0.2187810370903633,0.3561902767146697,0.0,0.4200407937567509,0.0071869615932461,0.3525450939522671,0.3175595818917183,9.134120781371808e-05,1.0,0.6625478171066529,0.3574513475233926,0.2618463558093584,0.8653149148723956,0.0,0.5546639572701344,0.0132001939620337,0.015618680184498,0.7396779015377428,0.0125062767852494,0.0250906994634755,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.9999563731521092,0.5239155750964624,0.3294165978110433,C/N=N/Nc1ccc(I)cc1,1,2.7187368110000003,CN=NNc1ccc(I)cc1
10477,0.5742270157989384,0.7403403149866548,0.0093232249252756,0.260039461691782,0.4527915843289998,0.0118621935246749,0.0078026419682873,0.0480037479751099,0.3491777451138317,0.331220684659322,0.08424322046249,1.0,0.5180448919511333,0.3603332849151378,0.1446059494517705,0.9653225239031148,0.0,0.4972429086717573,0.008458899804242,0.1382161457414701,0.8556511443331469,0.0488016964367689,0.0210059980087598,0.2292576366358821,0.0616756505584493,0.0427169408296477,0.0348051438927284,0.488020755892388,0.1575921155971159,O=C1CCCC2C3CC(CN12)C1CCCCN1C3,2,2.237,O=C1CCCC2C3CC(CN12)C1CCCCN1C3
3548,0.5734072373761305,0.9375336532955532,0.0279102911775767,0.2638106530377334,0.5451521833028398,0.023439002723562,0.0118196315756956,6.257541731269304e-05,0.3540835908776223,0.3605802203007118,0.0285147803335563,1.0,0.5324387926672375,0.3568693878446203,0.2263705348377691,0.9481769535053268,0.0,0.4109377191561862,0.0253228210700238,0.0734511347190494,0.8541345786487632,0.0426990998149904,0.0254195388972834,0.3402403275966586,0.064806327467693,0.024183925747982,0.0347624708675762,0.4881904007632477,0.0710362455925125,CC(C)(c1ccc(Oc2ccc(N)cc2)cc1)c1ccc(Oc2ccc(N)cc2)cc1,1,3.063102793,CC(C)(c1ccc(Oc2ccc(N)cc2)cc1)c1ccc(Oc2ccc(N)cc2)cc1
8809,0.4440093847774693,0.9414085349031228,0.0565648567865555,0.0320193682135792,0.5007939764919096,0.0879054043378725,0.1359579926673395,0.0379784305836407,0.3449566417417798,0.4607844510048745,0.0145387629168595,1.0,0.6904329266680664,0.3566047325868487,0.332812028732439,0.846102023019694,0.0523297214595739,0.5317490089714569,0.0573409241931717,0.048677497658882,0.8561112208840798,0.0346721110132975,0.0600177806375142,0.206968020491134,0.2077020656467969,0.0138728115888044,0.1745610755801424,0.4878236837962272,0.0,O=C1c2cccc(S(=O)(=O)O)c2C(=O)c2c1cccc2S(=O)(=O)O,2,2.294411993,O=C1c2cccc(S(=O)(=O)O)c2C(=O)c2c1cccc2S(=O)(=O)O
5656,0.5753527847270361,0.9412045799250016,0.0424394782161167,0.0315780902398579,0.4564812180013408,0.0325460239323564,0.1359127128264418,0.0258356470900243,0.3468773742813276,0.4327927225674136,0.0073150520623366,1.0,0.7511059167035053,0.3574441216517662,0.2420092480457994,0.8463992481363752,0.0099489743934044,0.3963807119687568,0.0415150589967852,0.0791003040364345,0.8550573849042632,0.0213495499074952,0.0513314177609841,0.1013046901106263,0.0256924896526316,0.0096735702991928,0.1745499577181821,0.4879703048229876,0.257510049247807,COc1nccnc1NS(=O)(=O)c1ccc(N)cc1,2,2.01004501,COc1nccnc1NS(=O)(=O)c1ccc(N)cc1
12826,0.4431221898283997,0.9378617010347604,0.0281319899443773,0.0307414513063922,0.3957274904688825,0.0684527993982385,0.1357304493599621,0.0276584207548563,0.3489949121500401,0.5696478592506273,0.0103079165089854,0.8362486116773242,0.6511307793637812,0.3592305470736436,0.1713616894932872,0.8698215446701746,0.0136897428919839,0.4094543880008822,0.0290476104955011,0.0622072743309023,0.856641264017229,0.0,0.0436791688995798,0.0258174941318504,0.0072535438822354,0.0,0.1650821885134847,0.487876028726101,0.0,COC(=O)C=C(C)OP(=O)(OC)OC,0,4.873415551,COC(=O)C=C(C)OP(=O)(OC)OC
10417,0.4422524589513996,0.729547032371447,0.0147667214315406,0.3491280229653006,0.269368765127937,0.0244962839219488,0.0094078482401762,0.0112589689847476,0.3473150350430787,0.4147670661664484,0.0205244918101572,1.0,0.5453926297511543,0.3585997176059458,0.1524673386776728,0.9565720763851764,0.0059250464290919,0.5850519440249957,0.013397747885275,0.0243809785274503,0.8556583038965981,0.0,0.0111253942969515,0.0182557251738753,0.0145070877644708,0.0,0.0348385290763977,0.487953083534241,0.0,C/C=C(\C)C(=O)O,3,1.301537823,CC=C(C)C(=O)O
10795,0.6024008072749962,0.7522378568035073,0.0097864169916269,0.2736226771421632,0.4555417731942621,0.0,0.0661497789136685,6.257541731269304e-05,0.3545094149318246,0.3670420244418178,0.0082085776840723,1.0,0.6678908812865513,0.3572732154318869,0.3536615927777922,0.9501629744015616,0.0054602358303882,0.5326900533028198,0.008879150877319,0.0219728006738215,0.7398212756607876,0.0232857970840848,0.0368912881128266,0.1410396445894293,0.0779874486819142,0.0115157840980762,0.2040281576385093,0.5251143662585968,0.1328029283516337,Clc1cc(Cl)c(N=NC(Cl)c2ccccc2)c(Cl)c1,2,2.66766493,Clc1cc(Cl)c(N=NC(Cl)c2ccccc2)c(Cl)c1
2064,0.441511224759892,0.937854760665345,0.0104119242265286,0.023191746012254,0.295765875021368,0.02248664393561,0.1391805949933038,0.0198026095401539,0.3512769620635886,0.3698119244789183,0.0103079165089854,0.8972965341991952,0.6697800034627912,0.3637782687999171,0.1470460897063677,0.8414229887923427,0.0065219749053461,0.5192119394912631,0.0220577935022718,0.0580604967142364,0.8541502816122011,0.0,0.0249935321314537,,,0.0,0.1745779970274284,0.4881448133551859,0.0,CCP(=O)(OC)SC,0,4.268924597,CCP(=O)(OC)SC
10659,0.5742311852108422,0.93742955068672,0.0313664165957362,0.031267859250668,0.5712447891069514,0.0584197839445493,0.1357458182954876,0.0424527408683503,0.3492371604944481,0.5762402304911896,0.0489479309358998,0.7886621788368144,0.5716765245873685,0.3563339189971734,0.1931786776507836,0.8696065006532078,0.007764696462892,0.3813881206525943,0.0319821842280131,0.0286317194552897,0.8543752700250099,0.0272792281255062,0.043744670193937,0.4519862837889467,0.1399897541150986,0.0181379443109865,0.1650846376349534,0.4880608583215635,0.0345663823903432,CC/C(=C(/c1ccc(OCCN(C)C)cc1)c1ccc(OP(=O)(O)O)cc1)c1ccc(C(C)C)cc1,2,2.812,CCC(=C(c1ccc(OCCN(C)C)cc1)c1ccc(OP(=O)(O)O)cc1)c1ccc(C(C)C)cc1
9354,0.4417953278162112,0.9390957804048952,0.0281319899443773,0.2542542197076549,0.5017076913383642,0.0706023924964739,0.0660274704839748,0.0389785494139365,0.3488911929765592,0.4371196407748935,0.0280472329272353,1.0,0.6194636186240992,0.3571889902746308,0.2353788386224999,0.9495107930474544,0.0114335506228915,0.3758322927677542,0.0255239668827786,0.1070989306101398,0.8559754731503362,0.0785207634120363,0.0437261765325499,0.1203541002756745,0.1942743828671537,0.0241437035917957,0.2040017879548394,0.4879714852925423,0.0,COC1=CC(=O)CC(C)C12Oc1c(Cl)c(OC)cc(OC)c1C2=O,3,1.547491645,COC1=CC(=O)CC(C)C12Oc1c(Cl)c(OC)cc(OC)c1C2=O
10166,0.5734059419661353,0.7418517637386097,0.0279102911775767,0.3340432084117045,0.4474453276797084,0.023439002723562,0.0116965108913156,0.014436951364793,0.3524453602083846,0.3659770859255382,9.134120781371808e-05,1.0,0.5922119302685604,0.35667517691624,0.2039013717241797,0.9472555234346752,0.0,0.3774033670309936,0.0253228210700238,0.0,0.8537551262752074,0.02732969041624,0.0243311081446418,0.1937352319833229,0.076442660709053,0.0104719470304945,0.0347668874850839,0.4881715947220233,0.1229659564981934,COc1cc(-c2ccc(N)c(OC)c2)ccc1N,2,2.104611572,COc1cc(-c2ccc(N)c(OC)c2)ccc1N
8770,0.5740883929528635,0.7069573586078802,0.0150636394227914,0.2702369420854312,0.2666720494210046,0.0,0.1358644444266594,0.0118466577262132,0.3417623186307378,0.3098467951918652,9.134120781371808e-05,1.0,0.6391669325069643,0.3596922712955602,0.1702350715665265,0.8453271264373498,0.0,0.6413394838360384,0.0251935130475386,0.0286317194552897,0.5846746209230502,0.0,0.0175037720758646,0.0105399478433887,,0.0,0.1745121532999075,0.5356562999781849,0.3203625623807615,C=CCNC(N)=S,1,2.764135018,C=CCNC(N)=S
9100,0.4422704625719107,0.7093144299481261,0.0104119242265286,0.2802959394559449,0.3981337490465499,0.0235816948864559,0.0071447900366889,0.0122672651412479,0.3491400213310323,0.3901442845425993,0.1045851661884732,1.0,0.4653488765389402,0.3609733175947095,0.1188102230335739,0.9682013234528912,0.0,0.4118868280822473,0.0094466694204486,0.0280895348853616,0.8565466064647737,0.0125062767852494,0.0125381964851981,0.076175671183281,0.0072535438822354,0.0090689721554932,0.0348392899277813,0.4879543501024472,0.0,CCCCCCCC1CCCC(=O)O1,3,1.422274591,CCCCCCCC1CCCC(=O)O1
4672,0.574864681370997,0.937881412616454,0.0337259248995427,0.0242833084523761,0.4079772263069842,0.0587024292193398,0.1391548431186092,0.0374107611219443,0.3490838785273257,0.4540928992878246,0.0197823962175663,0.85063193170965,0.756755187835304,0.3624556591211637,0.1819884104102404,0.8417353273115559,0.0248238619922121,0.4105297638168251,0.0432104308471471,0.0311036371654511,0.8565578488543418,0.0,0.0498046883912893,0.0307023477131375,0.0072535438822354,0.0,0.1745780060819661,0.4879120822282805,0.0818583162308204,CCOC(=O)C/C(O)=N/P(=O)(OC)SC,1,3.3100251110000003,CCOC(=O)CC(O)=NP(=O)(OC)SC
3547,0.5749613544705323,0.7107706144825904,0.011651061976682,0.3619125467286769,0.3198848875664945,0.0118621935246749,0.0106768913778321,0.0062086952830543,0.3413803164976354,0.3660431662866091,9.134120781371808e-05,1.0,0.613523275471339,0.3574503972712381,0.2780561240688037,0.9510908780515868,0.0,0.5641016252367441,0.0105709308381674,0.0,0.8556950037660633,0.0063445084526332,0.0121956701856426,0.0456037057445697,,0.0069812980203296,0.0348054416513392,0.4880190477447683,0.1357737740269289,O=C=Nc1ccccc1,2,2.13647637,O=C=Nc1ccccc1
8939,0.4422692621484971,0.7265175017251445,0.0104119242265286,0.2859501332669988,0.3336652877546098,0.0235816948864559,0.0067166211595046,0.0127756549743119,0.3490296748312853,0.3920976995943589,0.0409576424125007,1.0,0.4827784193909291,0.3612509736868233,0.1098317937321032,0.9693958678636186,0.0,0.4107411840645204,0.0094466694204486,0.0,0.8565192696464957,0.0,0.0121711978235055,0.0213118718430335,0.0190096627068851,0.0,0.0348392594833541,0.4879543941476956,0.0,CC(C)COC(=O)C(C)C,3,1.158963996,CC(C)COC(=O)C(C)C
1886,0.5877853448369301,0.7387803233167077,0.0483184544428828,0.2641146205004686,0.4522027144083251,0.0623985551137706,0.0109049574484615,0.0518725267037888,0.3490972253837927,0.4022982042862575,0.0367694943544893,1.0,0.6431021872098257,0.3572736064850746,0.1725093475887187,0.9501846823512446,0.0305974046374184,0.5632080561719015,0.0438390115120058,0.0286317194552897,0.8556443081158025,0.0063445084526332,0.041998102904956,0.0992810790146052,0.0577077557853382,0.0069812980203296,0.0348129863332712,0.4879982073405515,0.1314602802265128,O=C(NNCc1ccccc1)C(O)C(O)C(O)CO,3,1.556760681,O=C(NNCc1ccccc1)C(O)C(O)C(O)CO
5722,0.5769665448990795,0.731267944043444,0.0130723094281359,0.3009053386538167,0.4894380801192863,0.011719501361781,0.0117929086489594,0.0067413735579888,0.3253619338200696,0.3460198883947394,0.0671547947604707,1.0,0.4850180323294981,0.3566256680100201,0.1877153072664497,0.9470216140220664,0.0,0.379774274158128,0.0118604191735062,0.0,0.8535995506375187,0.0188198835219952,0.0125328608446923,0.206241371270858,0.0274887336643547,0.012091962873991,0.0347526487873979,0.4882402631170941,0.047166194941309,CCCCCCCCOc1ccc(-c2ccc(C#N)cc2)cc1,3,1.487756134,CCCCCCCCOc1ccc(-c2ccc(C#N)cc2)cc1
3734,0.574715465417112,0.755164084571417,0.0197193135256042,0.3158767188837473,0.5069277002590276,0.0468780054471241,0.0121239902046959,0.0338495566400658,0.3524439428430102,0.3963717307549215,0.0095658209163945,1.0,0.5710260068712215,0.3562538857189338,0.2148277252853054,0.9452354920375792,0.0,0.3761228647948026,0.0178912016666367,0.0787626427466377,0.8541400598527048,0.0385583542635208,0.0321369299710431,0.2704890152397775,0.1224792750576741,0.013826227238141,0.0347871298933866,0.4881693287305005,0.0516643737611147,COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC,1,3.693111883,COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC
10642,0.5743309470628108,0.7404954466766606,0.0140857895049387,0.2980665946084772,0.5203885653453075,0.0118621935246749,0.0660275783623804,0.044067282195707,0.3491445341179763,0.3438678409139154,0.0190403006249754,1.0,0.5837004784053299,0.3568956060301731,0.2165414933335824,0.948365414277415,0.0,0.4762552801741212,0.0127799428889567,0.2429827996343699,0.8556429824422463,0.0480956428310744,0.0333891724524576,0.2560798778416961,0.0403096046467456,0.0289664506554546,0.2040017888093865,0.4880206496950989,0.1508531635631214,O=C1CCc2cc(/C=C/CN3CCN(c4cccc(Cl)c4)CC3)ccc2N1,1,2.883,O=C1CCc2cc(C=CCN3CCN(c4cccc(Cl)c4)CC3)ccc2N1
10458,0.4422523254386308,0.7264404763356761,0.0147667214315406,0.2836996119823744,0.269368765127937,0.0244962839219488,0.0068680512095591,0.0112589689847476,0.3473126652411356,0.3957591238507637,0.029998971518738,1.0,0.5193770890361756,0.3610170875429721,0.1178059883370762,0.9683027642030614,0.0059250464290919,0.5804601178190707,0.013397747885275,0.0,0.855655086823427,0.0,0.0111253942969515,0.0182557251738753,0.0145070877644708,0.0,0.0348385276814163,0.4879530846648168,0.0,CCC(C)C(=O)O,2,1.766,CCC(C)C(=O)O
5719,0.574977498096936,0.7098695985555943,0.010206061085928,0.3679820888742519,0.273497521298272,0.0,0.0067310140358852,0.0101390340728975,0.3548210810227134,0.3257051846710767,0.0103079165089854,1.0,0.5691256524531575,0.3609040099520019,0.2042675853394959,0.968673828302914,0.0,0.5211545227026784,0.0092598911657477,0.0813290559555981,0.7153359879391663,0.0089724899003046,0.013088401464955,0.0213118718430335,,0.0041887788121977,0.0175931177988605,0.5353627369179098,0.3519497918801308,Cc1cnccn1,2,1.71839557,Cc1cnccn1
13300,0.5749349385689537,0.7418047182570905,0.015305132722342,0.2844126260338563,0.5316552113679722,0.0235816948864559,0.0116923661545522,0.018869816115447,0.3491331818156199,0.3591339098036923,0.0402155468199098,1.0,0.5053244183926818,0.3568943954140552,0.211780168919302,0.948307084754728,0.0,0.3798421636604239,0.0138862448591081,0.0758648655736281,0.8556621104006499,0.0292056535858463,0.0194927458262734,0.3304911061658082,0.0896438087489425,0.0182632529725724,0.0348068289078542,0.4880103090007307,0.0442729987499932,Cc1cc(C(=O)c2ccccc2)ccc1/N=C/c1cccc(OCCC(C)C)c1,2,2.264,Cc1cc(C(=O)c2ccccc2)ccc1N=Cc1cccc(OCCC(C)C)c1
4081,0.5751554685489249,0.7312173304923532,0.0166234486034957,0.3244860972160309,0.4832896849261719,0.0118621935246749,0.011808045911004,0.0110722843636215,0.3491622859472909,0.3520020063842309,0.0095658209163945,1.0,0.540537346963825,0.3566316267913674,0.2496091899524187,0.9470385402138178,0.0,0.5492892284858479,0.0150823440670964,0.0271096853185327,0.8556426678460015,0.0209347196728729,0.0193231423909243,0.2388063949056713,0.0408055454428698,0.0184349696508546,0.0348051539103367,0.4880207319745905,0.1148545941569112,O=C(Cc1ccc(-c2ccccc2)cc1)Nc1ccccn1,2,2.191108052,O=C(Cc1ccc(-c2ccccc2)cc1)Nc1ccccn1
11668,0.4394221682867549,0.7254507392178181,0.008008867950672,0.2640780348874099,0.4202030059931682,0.0126340903972739,0.0079915418588749,0.0119034857091006,0.3526119821656417,0.2439516886689065,0.1145271933033751,1.0,0.4089446857404447,0.3602147253507335,0.099026182202176,0.9645514149081708,0.0,0.6926534088994196,0.0072663924857671,0.0289035036829259,0.7110148017774054,0.0,0.0056746099809354,0.0998943405474834,0.0145070877644708,0.0,0.0347353185924151,0.4883122293830078,0.0,CC(CO)C1CCCCCCCCCCC1,3,1.354884095,CC(CO)C1CCCCCCCCCCC1
6732,0.4428625135885216,0.9378634181329016,0.0177200657178487,0.0307407184534571,0.4447008522908636,0.0448711045117825,0.1357305384392454,0.014436951364793,0.3513537253396509,0.5700653326067375,9.134120781371808e-05,0.8309757531515464,0.7711889129363595,0.3571033294021137,0.29105312354722,0.8698212824102244,0.007764696462892,0.4712257983218588,0.0196009410750525,0.1327339876885209,0.8551058214125817,0.0154168328399009,0.0495760585192341,0.1094339024654252,0.0456588129002588,0.0052359735152472,0.2040193721547977,0.4881025433747621,0.0,COP(=O)(OC)OC(=CCl)c1ccc(Cl)cc1Cl,1,3.531503808,COP(=O)(OC)OC(=CCl)c1ccc(Cl)cc1Cl
2276,0.4394219104749028,0.5243764468337224,0.008008867950672,0.3020504758842241,0.3794758796189357,0.0126340903972739,0.0089158212886084,0.0119034857091006,0.352425423078561,0.2313214306341497,0.0861037541776324,1.0,0.4180255570060848,0.3591375596408127,0.1000616093512354,0.9592957502361285,0.0,0.6482366929698701,0.0072663924857671,0.0289035036829259,0.7110141160411992,0.0,0.0056717517997601,,,0.0,0.034735310912439,0.4883122553340179,0.0,CCCC/C=C\CCCCCCO,3,1.137503518,CCCCC=CCCCCCCO
2208,0.4422887013422441,0.7394899273015902,0.0184207921772006,0.3357316006156797,0.3716849515806901,0.0362157852837298,0.0109583392424859,0.0179377671254238,0.3473418517044666,0.4581636700049574,0.0103079165089854,1.0,0.5597969873106867,0.357216977734576,0.2076249197266739,0.9498622509003176,0.0059250464290919,0.3935347366683706,0.0167130619062157,0.0,0.855674576126323,0.0125062767852494,0.0178914952699925,0.0805374146635358,0.0190096627068851,0.0060459814369954,0.03484086276573,0.487937056505033,0.0,Cc1ccccc1OCC(=O)O,2,1.567355787,Cc1ccccc1OCC(=O)O
2961,0.1394160116380025,0.710713343125714,0.0,0.2976475683381504,0.5193079229037942,0.0,0.0109967759200776,6.257541731269304e-05,0.3527056859530735,0.2835533250843405,0.2092719903891839,1.0,0.3670143114775009,0.3572466729691794,0.1129943157881885,0.9500474264482544,0.0,0.6008673006212716,0.0,0.0,0.5753079826946225,0.0063445084526332,0.0,0.0532521615585001,,0.0069812980203296,0.0027197999472079,0.7858138620817856,0.0,CCCCCCCCCCCCCCCCCCCCCCc1ccccc1,3,1.587339729,CCCCCCCCCCCCCCCCCCCCCCc1ccccc1
4057,0.4399173538994241,0.7440738753744455,0.00365407074566,0.2217185398620802,0.3999406140209718,0.011719501361781,0.4200408177133921,0.0067413735579888,0.3522724455343248,0.3749958739837555,9.134120781371808e-05,1.0,0.7311841606239937,0.3569052870624129,0.4413944338615939,0.8651257810971656,0.0,0.3960530938305997,0.0033153140209407,0.1253684536403383,0.8536011414639162,0.0181055276248427,0.029890461738898,0.0941282395303103,0.0479013483916122,0.0045344860777466,0.999956373440815,0.4882403889932564,0.0,Clc1cc(Cl)c(OCC#CI)cc1Cl,3,1.809791709,Clc1cc(Cl)c(OCC#CI)cc1Cl
7527,0.0956299003088472,0.2583546176404503,0.0,0.2786409089803716,0.0,0.0,0.1355726322721561,0.006386438900231,0.317743662977508,0.1263596990661858,9.134120781371808e-05,1.0,0.4877382663668489,0.3674396706031617,0.1251620498981402,0.8508075960470417,0.0,0.7888098981816981,0.0139365313122968,0.0,0.1457446465006527,0.0,0.0049839481641874,,,0.0,0.1744982583449572,0.8019961440954952,0.0,CS,1,2.617777368,CS
9362,0.439966790564084,0.937689506392633,0.0049605099071636,0.2394862910660319,0.4279297692321466,0.011719501361781,0.0665647728724826,0.0105751913998565,0.3530926512359227,0.3442103078310046,0.0234268736363233,1.0,0.6702800272703799,0.3572070449193638,0.3594616118601541,0.949595779610698,0.0093239388712672,0.5148393352071676,0.0045006375603886,0.0720351362330047,0.85363188741931,0.0948934115501794,0.0348842001172984,0.0979184286846138,0.0217606316467063,0.0757030363494367,0.2040426362575541,0.4882434212113596,0.0,Clc1cc(Cl)cc(C2(CC(Cl)(Cl)Cl)CO2)c1,2,2.329641911,Clc1cc(Cl)cc(C2(CC(Cl)(Cl)Cl)CO2)c1
6697,0.5737791601418236,0.7444141314522783,0.0365565430828005,0.2967636160451533,0.480080605910151,0.0474487740986997,0.066027413601764,0.0236979262552008,0.3468275001647825,0.3708615360782033,0.0496900265284907,1.0,0.6798510688307388,0.3571821493190313,0.2204476800153041,0.9496873275699734,0.0117267629893352,0.5211901771419918,0.033167507767461,0.024880933399369,0.8561670733039808,0.0166750357136659,0.0421540435701662,0.1380143941760513,0.1093273972608143,0.0045344860777466,0.204001787106009,0.4879708577877687,0.11432493589357,CC(=O)CC(=O)Nc1cc(Cl)c(NC(=O)CC(C)=O)cc1C,3,1.715618383,CC(=O)CC(=O)Nc1cc(Cl)c(NC(=O)CC(C)=O)cc1C
3138,0.4423202790462253,0.7399682105360522,0.0344385280785447,0.2836364899023657,0.4342636777876225,0.0614839660782777,0.0660273080386006,0.0411111978759356,0.3472986681345651,0.4023938960018529,0.0185727532186544,1.0,0.6421661306078376,0.357236059692613,0.2172289798132123,0.9498262954556816,0.0185416513784654,0.3853595049845348,0.03124584687775,0.0,0.8556687890015774,0.0144410045370474,0.035293036793198,0.1474093113243457,0.0444136909186394,0.0052359735152472,0.2040017852074488,0.4879241582527834,0.0,O=C(O)Cc1ccc(OCC(O)CO)c(Cl)c1,3,1.416052623,O=C(O)Cc1ccc(OCC(O)CO)c(Cl)c1
8508,0.1242274541435797,0.5133468683515549,0.0,0.2982322766795501,0.4170727051215954,0.0,0.0073438855741362,6.257541731269304e-05,0.3524254231372969,0.1929857923230119,0.1531672077302894,1.0,0.3524218321353572,0.3609151463544459,0.085292483530439,0.9679899521103672,0.0,0.7260578897265448,0.0,0.0,0.3133828039979359,0.0,0.0,,,0.0,0.0018163414206129,0.7916866985876942,0.0,CCCCCCCCCCCCCCCC,3,1.55901899,CCCCCCCCCCCCCCCC
6074,0.442270227863089,0.7110277383245823,0.0104119242265286,0.2844131688520359,0.4214598944531542,0.0235816948864559,0.0111650292298731,0.0127756549743119,0.349114267364157,0.4136916783410599,0.029998971518738,1.0,0.4883884173433666,0.3570778095019882,0.1759711088181602,0.9492158974790236,0.0,0.4140440801918965,0.0094466694204486,0.0265811120099755,0.8565201004856143,0.0063445084526332,0.0124119335579225,0.1073453819386514,0.009937452469845,0.0069812980203296,0.0348392894395548,0.487954309723601,0.0,CC(C)CCOC(=O)C=Cc1ccccc1,3,1.463984514,CC(C)CCOC(=O)C=Cc1ccccc1
1005,0.4413926281027889,0.9371473346708868,0.0067578534808685,0.2577157736179941,0.4488125084475992,0.0118621935246749,0.0118300576124483,0.0064171610508044,0.3418180449110331,0.3515628886280499,0.0955782338862133,1.0,0.4356222693315624,0.3565586502357587,0.155841960246278,0.9466686255682152,0.0,0.539262500276158,0.0061313553995079,0.024338748829441,0.8546123040535115,0.0316233149409177,0.0057832192888304,0.1421153404425571,0.0479013483916122,0.0113362151943665,0.0348049721105287,0.4880211969017849,0.0,CCc1cc2c(cc1C=O)C(C)(C)CCC2(C)C,2,1.882912128,CCc1cc2c(cc1C=O)C(C)(C)CCC2(C)C
8500,0.574046136717685,0.9391421697672284,0.0153486806943922,0.2584896887400256,0.4721668042347926,0.0353011962482369,0.010834988062064,0.0499177060636753,0.3491396431402102,0.3994997487250407,0.0456948776905304,1.0,0.5661907790497063,0.357506939804434,0.194906082289803,0.9513247742101928,0.0,0.4154270241931079,0.0139257556437563,0.1164566109613922,0.856534756612083,0.0766263223615412,0.0265228823424928,0.2169761207355073,0.0525069435678492,0.0437946182760551,0.0348414210384968,0.4879385934453905,0.0713181360656125,COC1C=CC2=CCN3CCC4=C(CC(=O)OC4)C23C1,2,2.729120303,COC1C=CC2=CCN3CCC4=C(CC(=O)OC4)C23C1
3976,0.5747179652600882,0.937866070421524,0.0160652427799441,0.021242235253623,0.4661271286018438,0.0335766908642588,0.1429066885115827,0.0184584010264573,0.3516284564608122,0.4690783936382275,0.0307410671113289,0.8737632583915191,0.6799424077465887,0.356632761657301,0.2133737587778476,0.8269888109354954,0.006668792743928,0.4486034220741776,0.0296259047071711,0.1266639840141243,0.854120405861347,0.0246544855634867,0.0398701736015138,0.1252364088516179,0.0512502846513989,0.0095583792495399,0.1748346641649935,0.4882694856975946,0.0637490461650826,CCOP(=S)(OCC)Oc1cc(C)nc2ccccc12,1,3.794269101,CCOP(=S)(OCC)Oc1cc(C)nc2ccccc12
8463,0.6024069391427196,0.746334546899843,0.0487974821354341,0.2900092842012989,0.4715512883291651,0.0476246821355519,0.0107066994079169,0.037276332983522,0.346850709233475,0.4642773017156124,0.0192231771562905,1.0,0.7080284205082719,0.3574148476335728,0.2176223736577732,0.9509163369851044,0.0224875988884917,0.3757973208600366,0.0442736301431367,0.0308318529378149,0.995201720214376,0.011912857576339,0.0555095613014001,0.0814811895070423,0.0717387012358108,0.0052359735152472,0.034962283299536,0.4852851640088779,0.2365766045392724,CNC(=O)C(N=Nc1ccc(OC)cc1[N+](=O)[O-])C(C)=O,2,1.924673517,CNC(=O)C(N=Nc1ccc(OC)cc1[N+](=O)[O-])C(C)=O
8753,0.5771401270584497,0.5249481157454366,0.0188364773649517,0.3197924793686386,0.2904098105702824,0.0,0.0087596327595843,6.257541731269304e-05,0.3250733988605069,0.3220297146318925,0.0190403006249754,1.0,0.564578426954179,0.3591594255856769,0.2302925118773599,0.959630472094096,0.0,0.5005835503649476,0.017090210305131,0.0546706468953372,0.7232557534572833,0.0,0.0113226712470995,,,0.0,0.017793831978529,0.5348319084839075,0.2664103270870908,N#CC=CCCC#N,1,2.446046383,N#CC=CCCC#N
4424,0.5736005004122908,0.9349751408729516,0.028385359963578,0.269586666411738,0.4817216197364824,0.0352820916812366,0.0117994680928688,0.0302891070363233,0.348985715212575,0.4596856079369067,0.0581377397694748,1.0,0.56811061888259,0.3564877440697384,0.1753759425351217,0.9461910714022332,0.0116425850292325,0.3871786491627154,0.0257538478116412,0.1029654768002385,0.8580380862309711,0.0281332296816816,0.0317355521349561,0.1652170303748068,0.0831011431271958,0.0082368784564911,0.0348865814621928,0.4877646274034047,0.0551023642843269,Cc1ccc(OCC(O)CNC(C)(C)C)c2oc(=O)ccc12,2,2.654885362,Cc1ccc(OCC(O)CNC(C)(C)C)c2oc(=O)ccc12
10540,0.5732450394477897,0.7089115835457184,0.0207129990696569,0.2954251861169247,0.3803612977764335,0.0235816948864559,0.0066680817884008,0.0188832614841172,0.3491055283197854,0.3897160533483063,0.0769038226553214,1.0,0.521668148619413,0.3612944975381475,0.1063161583785828,0.9697921290138766,0.0,0.4110653766045391,0.0187927659345198,0.0280895348853616,0.8565464764561855,0.0,0.0178729621556462,0.0391964515356125,0.0072535438822354,0.0,0.0348392926065706,0.4879542853361492,0.082105356753087,CC(C)OC(=O)CCCCCCN,2,1.7280000000000002,CC(C)OC(=O)CCCCCCN
13262,0.4429317721971459,0.9377233233801464,0.0171697777073972,0.2512120620434437,0.3781056412895462,0.0354438884111308,0.0093941685705462,0.012131138249959,0.3489267920265541,0.422657489844786,0.0292568759261472,1.0,0.5597969873106867,0.3587328644579296,0.2076249197266738,0.9572804073572037,0.0053748415262029,0.4774321055413168,0.0155780248199565,0.0,0.8573366875416957,0.0659660192900876,0.0183327317821974,0.0617416385255424,0.0274166778706938,0.0311896244107762,0.0348666851750148,0.487942494392541,0.0,CC12CC=CCC1C(=O)OC2=O,2,1.843,CC12CC=CCC1C(=O)OC2=O
6063,0.4395924656573333,0.9365383458527784,0.016017735901344,0.1188468593212434,0.5045274157035841,0.0252681807945478,0.1356458292751114,0.0103867997195363,0.3524263304036602,0.3474876776870596,0.1122519423730318,1.0,0.500640070247919,0.3569413467437393,0.1741285960646226,0.8492484610635674,0.0,0.5927610087878181,0.023620265440635,0.0915105996953168,0.7123951619362632,0.0313270503656805,0.0186121982797499,0.1578484090631605,0.1295366470018743,0.0090689721554932,0.1745017015974213,0.4882607461041598,0.0,Cc1cc(O)c(C(C)(C)C)cc1Sc1cc(C(C)(C)C)c(O)cc1C,2,2.184403246,Cc1cc(O)c(C(C)(C)C)cc1Sc1cc(C(C)(C)C)c(O)cc1C
8599,0.5751638236770857,0.9355414984660844,0.0222253013717611,0.2593399030187857,0.5356074994584681,0.0355865805740247,0.0109598133249689,0.0222179755299153,0.3488827404585238,0.3664903446961816,0.0978045206639859,1.0,0.524258692562753,0.3574493775898996,0.1947818073957704,0.95108901879277,0.0058740282821991,0.459376137189904,0.0201648677286686,0.2076461393863511,0.8559951623529471,0.0843329795280785,0.0253104060662585,0.2710729901539943,0.2286041419352243,0.0416184793650071,0.0348245821673436,0.4879714697846091,0.0492149918470363,Cc1c(C2C(=O)CC(C)(C)CC2=O)c2c(n1-c1ccccc1)CC(C)(C)CC2=O,2,2.115622714,Cc1c(C2C(=O)CC(C)(C)CC2=O)c2c(n1-c1ccccc1)CC(C)(C)CC2=O
4820,0.5958594547943059,0.7607345376804802,0.0241136997961163,0.2955937450758266,0.4154975432506111,0.0,0.0660272671756584,0.0099495211309335,0.3490765450186699,0.447459583162454,9.134120781371808e-05,1.0,0.712742524374197,0.3574503492795359,0.2823775523937373,0.9510908164269426,0.0055180482277191,0.5029756337524922,0.0218781990265979,0.0,0.8556887913892217,0.0226520656457604,0.0316654499401216,0.0945415927769249,0.0456588129002588,0.010122882129478,0.2040017842648231,0.4880197574084369,0.2504154268614472,Nc1cnn(-c2ccccc2)c(=O)c1Cl,2,2.044414769,Nc1cnn(-c2ccccc2)c(=O)c1Cl
9844,0.4435439851311462,0.7610730378855357,0.0171618598942971,0.3193830082929642,0.4067921895450093,0.0218569998443633,0.0120405186995599,6.257541731269304e-05,0.3490717019115906,0.4585071160658009,9.134120781371808e-05,1.0,0.5478968668201051,0.3562902247625224,0.31367989522978,0.945219850946711,0.0,0.3704165264233582,0.0155708410409295,0.0501023048547095,0.8580411500276505,0.0445720241350134,0.0194721023992323,0.1629157596097415,0.0737783374074686,0.0162144253082631,0.0348860624115503,0.487764165145543,0.0,O=c1ccc2ccc3occc3c2o1,1,2.762044496,O=c1ccc2ccc3occc3c2o1
7316,0.4422756947115034,0.7069586131441568,0.0184207921772006,0.3109046854640177,0.3318543912398896,0.0362157852837298,0.0059307801869635,0.0246165652660999,0.3473368216284622,0.3997886586419442,0.038731355634728,1.0,0.5249311953998944,0.3619093358509386,0.1192457734740852,0.9728180152643672,0.0059250464290919,0.4941255198734494,0.0167130619062157,0.0289035036829259,0.8556651478083216,0.0,0.0177647234881511,0.0215680979565952,,0.0,0.0348404744629733,0.4879386411545587,0.0,CCCCOCCC(=O)O,3,1.449738425,CCCCOCCC(=O)O
13002,0.4413980645368813,0.7534699025788896,0.0067578534808685,0.3110850898868432,0.3725179704056648,0.0118621935246749,0.0103824894176777,0.0059087712177403,0.3491435446483655,0.3188758469439131,0.0584224106444807,1.0,0.4530366483505027,0.3580507951432692,0.1525320036737609,0.9539311502956848,0.0,0.5258771042710224,0.0061313553995079,0.0280895348853616,0.8556418086461576,0.0246523367723394,0.0058525931043503,0.0980759449192406,0.0345428495674741,0.0287761443656685,0.0348050396505412,0.4880211920702256,0.0,CC/C=C\CC1=C(C)CCC1=O,2,1.516530086,CCC=CCC1=C(C)CCC1=O
1581,0.4399160963956261,0.7299415285032468,0.00365407074566,0.2694788935748306,0.3723120682229067,0.011719501361781,0.1358646880535354,0.011846977503738,0.3491466891768889,0.3491716669424718,0.0103079165089854,1.0,0.6528116424533453,0.3572710879596014,0.2636621103715714,0.8452618541249682,0.0,0.391483413909086,0.0148416874696934,0.0463115495032625,0.8535978715368842,0.0115556796277628,0.0180701591508338,0.0998145112980487,0.0190096627068851,0.0060459814369954,0.2040017852603798,0.4882403992718829,0.0,CCOC(=S)c1ccc(Cl)cc1,2,2.304702652,CCOC(=S)c1ccc(Cl)cc1
8389,0.5741199099397207,0.7293450989164777,0.0060452503018666,0.2980692025895227,0.3897342754882589,0.0,0.0660272581077294,0.0265265607887901,0.3548203243670789,0.3188564003128531,9.134120781371808e-05,1.0,0.5828220061871573,0.357448381433943,0.1984874028463797,0.9509293071201088,0.0,0.4765382262617525,0.0054848152870817,0.1613806118943495,0.7128215703641283,0.0167359490870049,0.0198984065094899,0.090748093934562,0.0072535438822354,0.0182132843724369,0.2040017833713164,0.5355635431149622,0.2032529985233538,Clc1cccc(N2CCNCC2)c1,1,3.141474063,Clc1cccc(N2CCNCC2)c1
8322,0.4422894249764066,0.7078499284116955,0.0184207921772006,0.3224099936411552,0.2920513742951754,0.0362157852837298,0.0082323753422991,0.0246165652660999,0.3417163412391122,0.4124935583519039,9.134120781371808e-05,1.0,0.5756459485876599,0.3596653745902424,0.1610993928089532,0.9617405626677068,0.0059250464290919,0.4170041927539103,0.0167130619062157,0.0265811120099755,0.8565193635266901,0.0,0.0177605954872711,0.0213118718430335,,0.0,0.0348409165160446,0.4879417976056024,0.0,C=CC(=O)OCCO,2,2.159096186,C=CC(=O)OCCO
9828,0.5740789589252573,0.7569342028394,0.0183416140462004,0.2798729268343908,0.517658576348209,0.0118621935246749,0.0125724349086738,0.0308352895099682,0.3472739166762811,0.353817084629216,0.0591645062370716,1.0,0.4956027177861853,0.3558529821818296,0.1704028097468055,0.9432300473621824,0.0,0.5467678006102824,0.0166412241159461,0.0572634389105794,0.8556424249579017,0.0213227993373366,0.018746308491834,0.2998042356639169,0.0827296670361143,0.0112819549522427,0.0348051953369391,0.4880205769535728,0.0909072862087665,CC(C)=CCN(CC=C(C)C)CCC(C(N)=O)c1cccc2ccccc12,1,3.013962144,CC(C)=CCN(CC=C(C)C)CCC(C(N)=O)c1cccc2ccccc12
9516,0.5761331717717935,0.7666684585780162,0.0138126249529879,0.3272963812099825,0.4504789461227393,0.0,0.0110917026521254,0.0097176174564247,0.349084613448145,0.4115183891013705,0.0103079165089854,1.0,0.5661285829396122,0.3571982154873241,0.2593099849194377,0.9500309025060736,0.0,0.486236618880931,0.0125321025125267,0.0750118566907171,0.8556881844323954,0.030507662849181,0.0202810004216849,0.1865357624971508,0.0708467183398627,0.0151768929162666,0.0348054107753188,0.4880198830515023,0.1500916702452462,Cc1cc2cccnc2n(-c2ccccc2)c1=O,1,2.965175968,Cc1cc2cccnc2n(-c2ccccc2)c1=O
7523,0.4435269652751126,0.7660086146133056,0.0199687246382549,0.2797417009804946,0.4768635476118128,0.0235625903194555,0.0118553275115507,0.0052246875684245,0.3490760658502924,0.4705362449892483,0.0285147803335563,1.0,0.5153947635970233,0.3565935646615915,0.2387127678515881,0.9466712917072484,0.0055838759325439,0.4070063646748241,0.0181174907059858,0.0258894014028364,0.8580257749123531,0.030507662849181,0.0187093088137544,0.2562169466300042,0.1510889036489713,0.0158040737413835,0.0348847943331488,0.4877736794565293,0.0,CCC(c1ccccc1)c1c(O)c2ccccc2oc1=O,1,3.146628737,CCC(c1ccccc1)c1c(O)c2ccccc2oc1=O
2798,0.4435591589182333,0.7660304513103212,0.0267265781191234,0.2794759282390415,0.4928426571440913,0.0354247838441305,0.0118610786632826,0.0110708833688522,0.3472619055179927,0.470900627095588,0.0285147803335563,1.0,0.5337660537786022,0.3565935877322219,0.2485017736450386,0.9466711702666264,0.0114579042147431,0.4070086209415879,0.0242488461054937,0.0539789362881981,0.8580522300697626,0.030507662849181,0.0243947617242722,0.282244817534848,0.1736693867564402,0.0158040737413835,0.0348874290189132,0.4877584580484942,0.0,CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O,0,4.5495007560000005,CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O
3435,0.5766498172979595,0.7395859089632204,0.0387101882460064,0.3380020319016237,0.3990781509952312,0.0,0.0109595689126527,0.0121114245376007,0.3472813261197545,0.3403327475869435,0.0103079165089854,1.0,0.5792890735716788,0.3572054106221397,0.1826980315898087,0.94988932734208,0.0,0.6017549531585495,0.0351214956627933,0.024880933399369,0.6073918694818871,0.0125062767852494,0.0301327592948849,0.0687970880728304,0.0349164124699611,0.0060459814369954,0.017732087978606,0.5352575740768553,0.4051380296900611,Cc1ccccc1NC(=N)NC(=N)N,2,2.094053472,Cc1ccccc1NC(=N)NC(=N)N
7686,0.4422927460007531,0.938135807135164,0.0307844573328846,0.238600481257935,0.5297931124191817,0.0497644647164967,0.0098378796770869,0.0339240099021955,0.3472671227893266,0.3937151516687142,0.1434997288016574,1.0,0.4758212299714663,0.3588590895064608,0.1341610678718668,0.9579187542119224,0.0059250464290919,0.5802985888352874,0.0279305328568093,0.0280895348853616,0.8556550314444197,0.0852914230216623,0.0230972987324522,0.3278036427426536,0.1444461053961497,0.0837550211866901,0.0348419918946142,0.4879320319938894,0.0,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O,2,1.991868179,CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C
13167,0.4422707696464478,0.7069597417606782,0.0104119242265286,0.3102981829039226,0.3649795391234136,0.0235816948864559,0.0088761398491751,0.0127756549743119,0.3417625588553854,0.391996568877884,0.038731355634728,1.0,0.4924846045054522,0.3592056517359879,0.1426021339562097,0.9596163075711402,0.0,0.4145235218650994,0.0094466694204486,0.0302896683678868,0.8565173096877248,0.0,0.01205934931436,0.0198632646034139,,0.0,0.0348392861003195,0.4879543489902873,0.0,C=CCCC/C=C/COC(C)=O,3,0.7290000000000001,C=CCCCC=CCOC(C)=O
4176,0.595900334410931,0.7648993231184016,0.0145885706367901,0.2635807738429808,0.4968867587392652,0.0,0.0119587570780543,0.0397889849328651,0.3545115704288999,0.3435405457891468,0.0454203295042605,1.0,0.5223070940848068,0.3564203418964119,0.2001547741884276,0.9460344427018618,0.0,0.4692682461926591,0.0132361128571685,0.2395909799006606,0.7341542277234063,0.0777119903069081,0.0277985681697551,0.3016309790915481,0.1639683612857411,0.0464741107104648,0.0187962000507064,0.5275951236946834,0.2275027947346173,CN1CC(c2ccn(C)n2)CC2c3cccc4[nH]cc(c34)CC21,1,2.8842471960000005,CN1CC(c2ccn(C)n2)CC2c3cccc4[nH]cc(c34)CC21
6740,0.5769800175021091,0.73957306731234,0.0197232724321542,0.3464410083764855,0.3008355596526706,0.0109284999221816,0.0074119164604046,0.0051008047451051,0.3253651965696084,0.407007886686197,0.0103079165089854,1.0,0.6952559932403728,0.3603017928163936,0.2691972577188665,0.9653310974747128,0.0,0.4096858647847663,0.0178947935561501,0.0,0.8552011904952359,0.0146520146520146,0.01883275985539,0.0307023477131375,0.0145070877644708,0.0086035824144016,0.0348071915598402,0.48801263980862,0.2883430833201533,Cc1ncoc1C#N,2,2.167538355,Cc1ncoc1C#N
11667,0.3469149940565117,0.9349707934160894,0.0,0.2401772101125664,0.269394874682415,0.0,0.0665540581498891,0.009840400778366,0.3524437865333858,0.3056017018088991,0.0151620369266543,1.0,0.6128242769194289,0.3627373505887473,0.3423630302549263,0.9758820577184188,0.0037644165305748,0.7313389163404864,0.0,0.0538131216151038,0.5706546569742457,0.0,0.0221887952303669,,,0.0,0.2040351175889192,0.7943001405461851,0.0,ClCCC(Cl)(Cl)Cl,1,2.569581702,ClCCC(Cl)(Cl)Cl
5664,0.4397684337428329,0.937863122045865,0.00365407074566,0.0187379835893469,0.423894194268219,0.0111922302880862,0.1429595775922771,0.0125205407496781,0.3513579962937238,0.3734936550151113,0.0205244918101572,0.9168543597293508,0.7461341359564945,0.3574549057265389,0.276586102355062,0.8262131336256825,0.0062182883251206,0.4028229859127797,0.0183653310824158,0.0804526014095368,0.8535075630086502,0.0181055276248427,0.0373229328731318,0.0832163690511107,0.0479013483916122,0.0045344860777466,0.2040193955132012,0.4882763940457693,0.0,CCP(=S)(CC)Oc1cc(Cl)c(Cl)cc1Cl,1,3.5018873310000003,CCP(=S)(CC)Oc1cc(Cl)c(Cl)cc1Cl
1960,0.4422699663898446,0.9349724610008744,0.0104119242265286,0.2020027784623219,0.3818205605961625,0.0235816948864559,0.2094103247188556,0.0198214919753511,0.3490598612229339,0.4095217400691058,0.0308092855737771,1.0,0.6975517267735653,0.3609718693903045,0.2843644940764795,0.967557067045836,0.0021269069909714,0.4155743180574778,0.0094466694204486,0.0,0.8565196776128543,0.0,0.0346756158221969,0.0134256379738498,0.0345428495674741,0.0,0.5909250714071003,0.4879543809718606,0.0,CC(C)C(Br)C(=O)OCC(Br)(Br)Br,3,1.7740505480000002,CC(C)C(Br)C(=O)OCC(Br)(Br)Br
1185,0.574054514435492,0.741033054573879,0.0080405392030721,0.1184831352875593,0.4082188304013362,0.0118621935246749,0.1356451879780114,0.0283427482758987,0.3490854292994739,0.3630094348015751,0.0587881637071108,1.0,0.6733455785114331,0.3599900326446653,0.1861918170588936,0.849384517936273,0.0,0.5078878167969025,0.0163826080709757,0.1242607032458538,0.855649715319037,0.0,0.0307733270651788,0.0359778344854748,0.0299713482818298,0.0,0.2040106157468967,0.4880208509104582,0.0881753504821014,CC(C)N(C(=O)SCC(Cl)=CCl)C(C)C,1,2.83512843,CC(C)N(C(=O)SCC(Cl)=CCl)C(C)C
11702,0.4422720713662684,0.9349776444935416,0.0104119242265286,0.2612624265690038,0.4121341048950281,0.0235816948864559,0.0660253844619704,0.0171944929943055,0.3491000088659206,0.3936819201588701,0.0855802781928559,1.0,0.5288761423863635,0.3600756927824698,0.1410142284220086,0.9637331481643012,0.0,0.4117723686424474,0.0094466694204486,0.0235234532472169,0.8566104175605886,0.0154168328399009,0.0181260969108684,0.0881771096099518,0.0456588129002588,0.0148095695149779,0.2040017836515625,0.4879543521237278,0.0,CC1CC(Cl)CCC1C(=O)OC(C)(C)C,2,1.70830784,CC1CC(Cl)CCC1C(=O)OC(C)(C)C
3171,0.5818343922188316,0.7574029401247364,0.0445693699400225,0.1184959650835741,0.4814543980294354,0.047943282335298,0.135645212850614,0.0211908945841366,0.3468509031661238,0.5008858850527483,0.0489479309358998,1.0,0.7158446474311635,0.3571504397391701,0.2178242947435257,0.8493808723377742,0.0263260815898095,0.4638635062149042,0.0495249726118424,0.0760449682155452,0.9953581867834054,0.011912857576339,0.0552061629153384,0.1156695266354961,0.0980736670750325,0.0045344860777466,0.1745017002222328,0.4852275401809121,0.1151850030814441,CCSC(=O)Oc1c(C(C)CC)cc([N+](=O)[O-])cc1[N+](=O)[O-],1,3.349014395,CCSC(=O)Oc1c(C(C)CC)cc([N+](=O)[O-])cc1[N+](=O)[O-]
1781,0.9965240895351896,0.9361535237368432,0.017094558482947,0.2754032347836303,0.520792055873189,0.0443065588501541,0.0109897876085863,0.0464677830735412,0.352425725605793,0.4652695835796637,0.0296381564490745,1.0,0.6687444628309394,0.357249522201907,0.2106635323239939,0.9501033932186056,0.0116527067245972,0.4016858235296822,0.0155097789192004,0.0557414047738224,0.9966184808609708,0.0511720060777569,0.0521820643641405,0.1894974936332348,0.0596824975372054,0.0212463502905193,0.0608763567580286,0.4131882386598182,0.198625797776407,CCN(CC)CCOc1nn(-c2cccc(C(F)(F)F)c2)c2ncccc12,2,2.498767586,CCN(CC)CCOc1nn(-c2cccc(C(F)(F)F)c2)c2ncccc12
11901,0.5769658052283655,0.765811960604366,0.0349650626496961,0.307167781737039,0.4774391172094625,0.0244962839219488,0.0105046379816488,0.0391842330373909,0.3472911198671218,0.4611006858187001,0.0389142321660431,1.0,0.660269123623338,0.3575376124460297,0.2132039865883819,0.9514415218400764,0.0113135855595567,0.4613491872528713,0.0317235681830426,0.1401145290029345,0.8558544966784933,0.0354705377113891,0.0458410312774243,0.1407702918141537,0.0962106536458378,0.0188212848571341,0.0348432352517107,0.4879126582330414,0.2555718612978546,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCCC3)nc21,3,1.584793924,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCCC3)nc21
7402,0.9965965302239612,0.936151329385003,0.0113541439854312,0.2288536563723435,0.4164542417222401,0.0434494099844974,0.2091795118867571,0.0101390340728975,0.3530980829281163,0.5010042168925489,0.009205005846731,1.0,0.7859416198997943,0.3573550353368775,0.3630057389916306,0.9503857512405516,0.0176858145172782,0.5727803512227148,0.0103015391246565,0.0195670613903706,0.9966642462902738,0.0500414288301921,0.0422558513740636,0.0703616016236294,0.071686106072974,0.0141305353580117,0.5908965426172685,0.4131277206827111,0.1709511200158377,Fc1cc(Br)c2nc(C(F)(F)F)[nH]c2c1,0,4.7000024080000005,Fc1cc(Br)c2nc(C(F)(F)F)[nH]c2c1
1363,0.5745998179466498,0.7268048196132156,0.0060452503018666,0.2698490583772955,0.3859468873403564,0.0,0.1358644836642736,0.0244326791807417,0.3490465477719709,0.3163989407745309,0.0103079165089854,1.0,0.5752830191860313,0.3572087984811656,0.1893444659041134,0.8453299449174282,0.0,0.4897611947632093,0.0170111887358344,0.0865446392749989,0.7127307419283215,0.0125062767852494,0.0189896189809554,0.0745476722007912,0.017271424783737,0.0060459814369954,0.1745121558026955,0.5355210002984689,0.191326082649373,Cc1cccc(NC(=S)N(C)C)c1,2,1.946056825,Cc1cccc(NC(=S)N(C)C)c1
12899,0.5732557547171224,0.7069649824460097,0.0170589283239969,0.2987752344947667,0.4898935160001327,0.0118621935246749,0.0089727442033555,0.006034055035829,0.3473315219811295,0.3341327176980123,0.1808485512634412,1.0,0.4361602183006738,0.3591371935086059,0.1047787582051646,0.9592939739065884,0.0,0.552888636410424,0.0154774519135791,0.0280895348853616,0.855640140463864,0.0,0.0112374341580331,0.0310890789772308,,0.0,0.0348051827825364,0.4880206429180893,0.0440674649460209,CCCCCCCC/C=C\CCCCCCCCCCCC(N)=O,2,2.1304521380000003,CCCCCCCCC=CCCCCCCCCCCCC(N)=O
8251,0.5741115766624525,0.7719344084775324,0.0208119717334072,0.1124841959234485,0.5075356112896376,0.0126340903972739,0.1358742751500469,0.036641918385433,0.3490891033564952,0.4200131000760866,0.0302735197050079,1.0,0.593614993495573,0.3561876244915473,0.2032262278671291,0.8448377446957388,0.0,0.5178956029620423,0.0290260591584202,0.1468298107581588,0.8556688869968136,0.0368222825357878,0.0326216731925179,0.2638947834590848,0.1548092105636334,0.0189108503669172,0.1745125557109841,0.488012312930574,0.104132541751586,CCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12,2,2.560822494,CCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12
3058,0.5758693794363363,0.9405137396759122,0.010206061085928,0.2474318173037728,0.4514562988849729,0.0,0.0112285955393137,0.0101390340728975,0.3538328665215795,0.3340454363255608,0.0701231771308342,1.0,0.4751170418987293,0.3574654755854688,0.165894862687515,0.9512057151568252,0.0,0.5283552434648255,0.0092598911657477,0.0271096853185327,0.7163518369586928,0.0976400975430246,0.0135584376742033,0.1042948137152223,0.0768312661215753,0.0591796880477238,0.0176730639932001,0.5352339506033447,0.1417846739812098,CC1C(C)(C)C2=C(c3ncncc3CC2)C1(C)C,1,2.685501691,CC1C(C)(C)C2=C(c3ncncc3CC2)C1(C)C
10654,0.5749872425029892,0.7432162584245541,0.0279261268037767,0.2928820744896921,0.5127963563944764,0.047020697610018,0.0660275132926233,0.0290225219375089,0.3491076853224362,0.4465567821070452,0.0295314241124171,1.0,0.662749665205455,0.3573540672513508,0.2528354825133777,0.9506502761037318,0.0119837555257806,0.3946252107568325,0.0253371886280777,0.0219728006738215,0.8565745353777724,0.0374905603607981,0.045419164884113,0.2276201400002837,0.0864238524562279,0.0144235390613911,0.2040017886324055,0.4879281676320882,0.0997053633516903,CCOC(=O)[C@@H](C)Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1,2,2.499,CCOC(=O)C(C)Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1
4293,0.996523176527088,0.9410119266501324,0.0248698509471683,0.0309090789067049,0.4380044028632809,0.0534135800589484,0.1359830168039015,0.0249723225992024,0.3457089523841619,0.5009630960037149,0.0164287167012539,1.0,0.8622282866587677,0.3573620292928874,0.2830030739873534,0.844749823676051,0.0216760406570939,0.5185244728293752,0.0255742533359673,0.0273674705566632,0.9966173359313968,0.0420337089854212,0.0488758300224818,0.0832281087273516,0.0406773778846502,0.0153025948741964,0.1745503882204175,0.4131884373395061,0.1513419339842225,CS(=O)(=O)c1ccc2nc(C(F)(F)F)[nH]c2c1,1,3.583129747,CS(=O)(=O)c1ccc2nc(C(F)(F)F)[nH]c2c1
8461,0.3447085230851314,0.7398238812434802,0.0,0.2907260946446939,0.340340789041227,0.0,0.0660642299938651,6.257541731269304e-05,0.3524439408480068,0.2985939968240786,0.0174442522828825,1.0,0.5424957256426494,0.3570798689337556,0.2625599694861145,0.9491948725074698,0.0,0.5967625691705645,0.0,0.0514471734594843,0.5931639167879701,0.0103605389184842,0.0115092709535457,0.0912074114891395,0.0145070877644708,0.0060459814369954,0.2040105684522138,0.785535804087411,0.0,ClCc1ccccc1CCl,2,1.888497408,ClCc1ccccc1CCl
4992,0.5741861170426497,0.9363791772031854,0.0526376214889447,0.1159549531747808,0.5070045177104988,0.0608547613685726,0.1356454558362736,0.0557635604566392,0.3472023044574449,0.4277791587095376,0.0622045333318389,1.0,0.7008961092454754,0.3572313381925829,0.2181543313322123,0.8493477942358513,0.0456887967347872,0.5215819166350718,0.0568452434403117,0.0207670701090875,0.8560065320170387,0.141335638245048,0.0558103990418954,0.1138613122938151,0.1501061030498724,0.1418175868499181,0.1745017014002389,0.48789931144368,0.1509068202143169,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O,3,1.386690358,CC1(C)SC2C(NC(=O)C(N)c3ccc(O)cc3)C(=O)N2C1C(=O)O
9743,0.4394265310108218,0.9361488606478032,0.008008867950672,0.2687011281150547,0.3869169061235802,0.0126340903972739,0.0112816106008506,0.0052246875684245,0.3524292231828601,0.2999393168991509,0.0579548632381597,1.0,0.4462732763673919,0.3569830109373514,0.146942076816132,0.9487491979823388,0.0055595223406923,0.5937457401565528,0.0072663924857671,0.0,0.7121728447841116,0.0078926759647591,0.0056105632342333,0.0912074114891395,0.0190096627068851,0.0060459814369954,0.0347353783330798,0.4883122514484033,0.0,CC(C)c1ccc(C(C)(C)O)cc1,3,1.251047018,CC(C)c1ccc(C(C)(C)O)cc1
10104,0.5771331815861698,0.9397984963057738,0.1024960905797818,0.0302995340766562,0.5375651886756928,0.1391862587128121,0.1358672758896529,0.0637625093592102,0.3490479147897375,0.5604824704668008,0.0367694943544893,0.2464956667840684,0.8257926852015083,0.3599100259194754,0.2351060945140571,0.8691879824008742,0.0481511284114919,0.4996058633700505,0.1035649503421273,0.0280895348853616,0.8553619369266828,0.067688013391981,0.127142382650688,0.1078208004413371,0.0809519378430782,0.0320863646636436,0.1651102056827944,0.4879431375947376,0.2120817978220757,Nc1ncnc2c1ncn2C1CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1,3,1.7835633030000002,Nc1ncnc2c1ncn2C1CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1
5967,0.4413987840227884,0.7069586131441573,0.0067578534808685,0.3015498593559243,0.3318543912398896,0.0118621935246749,0.0069659521327205,0.0059087712177403,0.3473368216284626,0.2865671315112579,0.0773713700616424,1.0,0.4316844393716414,0.361053090822767,0.1017626682389759,0.9685427104536564,0.0,0.5190630840570551,0.0061313553995079,0.0280895348853616,0.8556365859687853,0.0,0.0056151332371387,0.0258710025613917,,0.0,0.0348050468903153,0.4880211928279513,0.0,CCCCCCCC(C)=O,2,1.6478778719999998,CCCCCCCC(C)=O
3872,0.5751533244282918,0.7519389170051236,0.0246323165541677,0.2964935534437156,0.4469689382540762,0.0244962839219488,0.0660273800177886,0.0162971983125401,0.3473389685444482,0.4332315011243669,0.0103079165089854,1.0,0.6815683204261057,0.3572023496824769,0.2666203735381294,0.9497249436667986,0.0059250464290919,0.5554974755450741,0.0223487365528636,0.0739634193917233,0.8556594803726597,0.025602933929826,0.0308469342346412,0.1420288473689631,0.0887901075809749,0.0099191705986397,0.2040017854362611,0.4879527819792807,0.1425146848649277,Cc1c(Cl)cccc1Nc1ncccc1C(=O)O,1,2.894408653,Cc1c(Cl)cccc1Nc1ncccc1C(=O)O
8661,0.5732469106638673,0.7148673976223818,0.0103010748431283,0.3513447738810588,0.2987700250050758,0.0,0.0109576352489738,6.257541731269304e-05,0.3545202965712822,0.301916477842675,0.0103079165089854,1.0,0.4883884173433666,0.3572046465380603,0.1784464103126765,0.9498866147676236,0.0,0.6044225363960952,0.0093460965140712,0.024880933399369,0.5787754887514855,0.0146520146520146,0.0058043469933129,0.0659836393778577,0.0072535438822354,0.0060459814369954,0.0174252321232252,0.5357765773465313,0.136570067899091,Cc1cccc(N)c1,2,2.033504821,Cc1cccc(N)c1
2877,0.5749546558692351,0.7621653452374152,0.039672202537659,0.2665860863806463,0.526345902525127,0.0588828911346929,0.0660275619222638,0.0517445739125634,0.3488643229238157,0.4276834721235029,0.0292568759261472,1.0,0.6428675121777666,0.3571310665406255,0.1998847055846002,0.9493502253305272,0.0235981494225823,0.4061667385586794,0.0359943248145686,0.1014811559641685,0.856865586376207,0.0252702603969469,0.0493459853454839,0.2312900726274535,0.2378485177258093,0.0101017490821426,0.2040017894597885,0.4878610782465614,0.0840214313873824,CCOC(=O)C1=C(COCCN)N=C(C)C(C(=O)OC)C1c1ccccc1Cl,1,3.017205442,CCOC(=O)C1=C(COCCN)N=C(C)C(C(=O)OC)C1c1ccccc1Cl
10987,0.5740437058439392,0.7051376834217603,0.0012826857222035,0.3079516763552055,0.382142839858776,0.0,0.0061998030332167,0.0248638098914518,0.3524254269887918,0.2064814955377969,0.0875879453628142,1.0,0.4040582315462744,0.3618600182376737,0.0829474313437574,0.972724560472127,0.0,0.5400461353706689,0.001163772202367,0.0,0.7118603539339636,0.0,0.0072430221423684,,,0.0,0.0175023354863836,0.5355849985146064,0.1048741866071693,CCCCN(CCCC)CCCC,1,2.71533609,CCCCN(CCCC)CCCC
10878,0.4399149090780463,0.7069577347932756,0.00365407074566,0.2619910844041892,0.2911396765264202,0.011719501361781,0.1360037238339498,0.0111717386288116,0.3473376525079238,0.3457458334158903,0.0292568759261472,1.0,0.6111465337168585,0.3619095468887695,0.178559233096101,0.8434982952835616,0.0,0.3967807536262737,0.0287782187819902,0.0,0.8535960406115977,0.0,0.017593268086759,0.0134256379738498,,0.0,0.1745251841437503,0.4882404329062189,0.0,CCCCOC(=S)S,1,2.517901664,CCCCOC(=S)S
7589,0.9958093848420504,0.7798877254274651,0.0398226409865595,0.2850674652638021,0.5294092414966495,0.0462209889141975,0.0117101917109345,0.0413229874014166,0.3472407237074073,0.4646478131537793,0.0662192331692342,1.0,0.6906721337302417,0.3565219641547159,0.2065361139772998,0.946566726850597,0.0393754727880823,0.4538926942481515,0.0361308166160808,0.1636678821474056,0.9953506944097388,0.0774522427796438,0.0565844541321173,0.2024844332799259,0.3063588497506949,0.0452974594919149,0.0608378275871401,0.4132079116027133,0.1837795342991297,C[C@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@@H](C)N1,2,1.894765635,CC1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC(C)N1
2503,0.4404958243861296,0.705947700598452,0.0172291613056473,0.283887298452328,0.3740164080482814,0.0468780054471241,0.0052160238511432,0.0524761808765935,0.6496293977384113,0.3283891416867245,0.0181052058123334,1.0,0.5531765686800466,0.3627267395746124,0.1431190509625305,0.976762432599912,0.0,0.4967563257411355,0.0156319031626587,0.0,0.8538080903756744,0.0126890169052664,0.0256730212439381,0.0537025518953995,0.0020724411092101,0.0148095695149779,0.034782756409002,0.4881886331356891,0.0,C(COCC1CO1)OCC1CO1,2,1.795,C(COCC1CO1)OCC1CO1
12770,0.5959614840515559,0.9369584583188136,0.0246679467131178,0.2568708217285769,0.5027421888885313,0.0343675026457437,0.0115331968129326,0.0283453467400782,0.3526631458980933,0.3975267208390792,0.0481957126545729,1.0,0.6089987490459782,0.3567641476601198,0.202657393443924,0.9476568779144906,0.0057442031551818,0.3764135952976561,0.0223810635584849,0.0472526904630545,0.8558022967346132,0.0589271145174294,0.0412162009420892,0.1318294716870083,0.0274166778706938,0.0257801954146826,0.0348146363663964,0.4879882053209943,0.1616313735934322,CCC1(C)COC(Cn2cncn2)(c2cc3ccccc3o2)OC1,2,2.515057451,CCC1(C)COC(Cn2cncn2)(c2cc3ccccc3o2)OC1
3875,0.4427732515039415,0.9392090990265528,0.0638215324927254,0.2524362909925799,0.6423458244085675,0.1328582554473507,0.0095324794285021,0.0988086045217785,0.3471488703621646,0.4053023660943682,0.2944009562249659,1.0,0.5057201538455035,0.3590430756170175,0.1381888585261869,0.958715784495383,0.0762634469363917,0.4971657285240664,0.0579048508467879,0.1316471404967074,0.8561455041486218,0.1056492984393187,0.0690667060524433,0.344341198180026,0.3641824532714835,0.0531743453209043,0.0348814982137947,0.4878918531373303,0.0,CCC(C(=O)O)C1OC(C(C)C(O)C(C)C(=O)C(CC)C2OC3(C=CC(O)C4(CCC(C)(C5CCC(O)(CC)C(C)O5)O4)O3)C(C)CC2C)C(C)CC1C,0,4.616511279,CCC(C(=O)O)C1OC(C(C)C(O)C(C)C(=O)C(CC)C2OC3(C=CC(O)C4(CCC(C)(C5CCC(O)(CC)C(C)O5)O4)O3)C(C)CC2C)C(C)CC1C
12475,0.5740458807261002,0.7588795687693065,0.0158989687048437,0.281739012943166,0.5164923180507721,0.0468780054471241,0.0115521700590065,0.0403805691006738,0.3524439445600706,0.3898897198151336,0.0376129175121765,1.0,0.5574649933929194,0.356936296561449,0.1937661835906677,0.9484925839062194,0.0,0.376129234645058,0.0144250282861299,0.1080337737127849,0.8541408995293327,0.0533550132502759,0.0329803257334618,0.3102256015938964,0.1622062136305423,0.0231185634056709,0.034787139704481,0.4881693287218989,0.0552044867286539,COc1cc2c(cc1OC)C1Cc3ccc(OC)c(OC)c3CN1CC2,2,2.787330976,COc1cc2c(cc1OC)C1Cc3ccc(OC)c(OC)c3CN1CC2
2296,0.4413983161240062,0.93644303878608,0.0067578534808685,0.2605713228595227,0.4011229441435032,0.0118621935246749,0.0106083186997354,0.0059087712177403,0.3491244002745233,0.3319276913496661,0.0693810815382433,1.0,0.4404498856054729,0.3576406261145199,0.1423386076392617,0.9519015444055502,0.0,0.5312069077557493,0.0061313553995079,0.0243809785274503,0.8556435653608946,0.0185316383444945,0.0058262042173122,0.0823206614013115,0.0345428495674741,0.0096190975643118,0.0348050456012385,0.4880211747442666,0.0,C/C=C/C(=O)C1=C(C)CCCC1(C)C,2,1.81860095,CC=CC(=O)C1=C(C)CCCC1(C)C
12707,0.5732551624877023,0.9375159391552635,0.0170589283239969,0.2642923554411809,0.3729688340889298,0.0118621935246749,0.0110793849343533,0.006034055035829,0.3473015873326187,0.3495786856323465,0.0285147803335563,1.0,0.5419926743607152,0.3571488573543693,0.1784560917533137,0.9495645094611546,0.0053748415262029,0.5538622981928953,0.0154774519135791,0.0,0.8556444059514152,0.0044862449501523,0.0111914278472133,0.0521474068576111,0.0072535438822354,0.0069812980203296,0.0348051538104476,0.488020739780687,0.0877741034861494,CC(C)(C(N)=O)c1ccccc1,2,1.995289429,CC(C)(C(N)=O)c1ccccc1
417,0.4429716300767012,0.940118982744165,0.0275817019339258,0.0244080407597329,0.3950944351615846,0.0545053967942716,0.1391447931842191,0.0403927973577424,0.3467480141016748,0.4580474040952544,0.0103079165089854,0.8570409459753408,0.7143109375480222,0.3637785170540146,0.1719036267246166,0.8419521636647603,0.016511542852738,0.5115550348468547,0.0406458217345234,0.1125419484791782,0.8552307269256492,0.0,0.0503518799367867,,,0.0,0.1745802833884178,0.4879188727723516,0.0,CCS(=O)(=O)CCSP(=O)(OC)OC,0,3.908235067,CCS(=O)(=O)CCSP(=O)(OC)OC
11696,0.5759211732069198,0.7435783437520133,0.0125022268849343,0.2691366698594248,0.3444451553734658,0.0,0.1358647921307498,0.0101390340728975,0.3490742400652435,0.3761434566248238,9.134120781371808e-05,1.0,0.653662099173727,0.3573645612059243,0.283980251408842,0.845285568829805,0.0,0.5818583578550467,0.022869560532318,0.0,0.6127006339780589,0.0350128756908236,0.01928969711862,0.0676609755660857,0.0274166778706938,0.0222303245620415,0.1745121568053925,0.5352410279185266,0.2525925783057127,S=c1[nH]c2ccccc2[nH]1,1,2.8442488210000003,S=c1[nH]c2ccccc2[nH]1
8987,0.5815796211777446,0.7459459763385947,0.0273797976998752,0.3323627117978399,0.3575046308747953,0.012180793724421,0.0109695745163038,0.0050394769050991,0.3473412589144261,0.4254454075859776,0.0103079165089854,1.0,0.6780302707884801,0.3571814795710527,0.215240202856534,0.9498137742531416,0.0048868076169572,0.5244408771427032,0.0248415078752177,0.0757585645407764,0.9952007758631962,0.0154168328399009,0.0238256088517766,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.0349585975648251,0.4852884230536723,0.2139782429244452,Cc1ccc(N)cc1[N+](=O)[O-],3,1.345956404,Cc1ccc(N)cc1[N+](=O)[O-]
7241,0.575132272720049,0.9361502707000456,0.0176765177457986,0.2657438811455609,0.423970305623313,0.0243535917590549,0.0109719417608895,0.0347101482768038,0.3523185169577077,0.3777117766563017,0.0103079165089854,1.0,0.5833268073661662,0.3571960800614696,0.1620913307778862,0.9497984434117656,0.0060386978745332,0.2957040656377953,0.0160377866776817,0.0825234528767865,0.995197175633724,0.0132021622020601,0.0256089066032404,0.0797595380646682,0.0380193254137702,0.0052359735152472,0.0347783033715195,0.4882159011971182,0.1554794704799162,C/N=C(\[O-])Oc1cc([N+](C)(C)C)ccc1C,0,4.94897601,CN=C([O-])Oc1cc([N+](C)(C)C)ccc1C
3110,0.5769657704821818,0.7286675047509698,0.0094182386824758,0.2832885783056196,0.3865216951279335,0.0,0.0110078205874141,6.257541731269304e-05,0.3253655452312546,0.3163601914362506,0.047463739750718,1.0,0.4590327362956648,0.3572061498964965,0.1794195330128239,0.9498612477313584,0.0,0.503077488679597,0.0085451051525655,0.0,0.7230439914867156,0.0051802694592421,0.0057669333124704,0.1121140753375399,0.0145070877644708,0.0069812980203296,0.0177824042423224,0.5348787884165701,0.0835013932686053,CCCCC(C#N)c1ccccc1,2,2.075236252,CCCCC(C#N)c1ccccc1
2233,0.5734065584351347,0.9410116102009792,0.0421267245986658,0.0322119442656456,0.3732488819438992,0.0320905086442613,0.1359165674284718,0.013174307200049,0.3457633112104722,0.4540220319011507,0.0073150520623366,1.0,0.7827537322089437,0.3574152234770613,0.2281249900785777,0.846193569956437,0.0100431069485116,0.5671466372474814,0.0412312997252204,0.024880933399369,0.8550248362889125,0.0149541498338411,0.0355369446559081,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.1745516885888187,0.4879633198372111,0.183106601811388,Nc1ccc(S(=O)(=O)O)c(N)c1,2,1.733058836,Nc1ccc(S(=O)(=O)O)c(N)c1
11684,0.441398286066389,0.7298471477601698,0.0067578534808685,0.2921077717019759,0.3394917832241123,0.0118621935246749,0.0660244208210129,0.011852778736926,0.3490555120011375,0.3430489168506543,9.134120781371808e-05,1.0,0.5922119302685604,0.3572410080235629,0.2648013964693742,0.9499862358475938,0.0,0.531553316707655,0.0061313553995079,0.024338748829441,0.855641644074406,0.0051802694592421,0.0114423409791263,0.0785568739208263,0.0145070877644708,0.0069812980203296,0.2040017812685389,0.4880212107689048,0.0,O=C(CCl)c1ccccc1,1,3.155774497,O=C(CCl)c1ccccc1
10164,0.5747343438697474,0.7541541410426155,0.0165521882855955,0.2819521881406157,0.4037941448519649,0.0,0.0116421806163827,0.0112084112549104,0.3526114785347405,0.3378767616621777,0.0381721365734523,1.0,0.4960293228111505,0.3566592667550399,0.1738084371775535,0.947205468011438,0.0,0.5667995578183695,0.0150176900558538,0.1012389193833503,0.6064957841629887,0.0340118162426031,0.0125835979007471,0.1533084355052338,0.0456588129002588,0.0206685421606054,0.0175689108061242,0.5354173727878636,0.1691877604048728,CCC(N)Cc1c[nH]c2ccccc12,0,3.58459427,CCC(N)Cc1c[nH]c2ccccc12
4382,0.4428316507849559,0.9382141341665706,0.0354401314356974,0.0156414937829184,0.5199264855902495,0.091932310925257,0.143805503751372,0.0648516540598524,0.3417354808233767,0.421730144064867,0.0352758748586085,0.7585083711977384,0.7306516736392332,0.3596989291414159,0.2054648076125974,0.8234651791819688,0.0283637525025048,0.4126515546441857,0.080429589985812,0.1473817522534174,0.8569593791116319,0.0,0.0888590597220294,0.066348606849693,0.0316580526978606,0.0,0.1749363550412703,0.4878635251482456,0.0,C=CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC(C)SP(=S)(OC)OC,2,2.8277982130000003,C=CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC(C)SP(=S)(OC)OC
1151,0.4416009572331676,0.7585399911718533,0.0215245749124091,0.3234707674147131,0.3910658200481971,0.0363584774466237,0.0113847237417062,0.0169170791692798,0.3488788048489986,0.389505127343522,9.134120781371808e-05,1.0,0.5584087694724108,0.3568836943690294,0.3002621761961057,0.9481548267725778,0.0,0.5314262887085617,0.0195291032847829,0.024338748829441,0.8558198155539057,0.0289299901545341,0.0176981549026959,0.143364772834196,0.088255949006193,0.0097704595929938,0.0348169375514083,0.4879715005160013,0.0,O=C1C=CC(=O)c2c(O)cccc21,1,3.191717925,O=C1C=CC(=O)c2c(O)cccc21
7098,0.5741568770148111,0.752212445190314,0.0257606049209208,0.3304266688429479,0.436947520468684,0.0588828911346929,0.0107004415272717,0.031138135648277,0.3472722581683723,0.4726454008906613,0.0103079165089854,1.0,0.6525627177199452,0.3574375165785923,0.2313088552946375,0.9508634329542726,0.0119114438038247,0.4217204726795461,0.023372425064205,0.0611215213057018,0.8567533393746739,0.0305583032697751,0.0385317860473157,0.0878939349290383,0.056942298091203,0.0121447317487623,0.0348518021607778,0.4879042063204805,0.0755318603401775,CC(=O)N(C)C(=O)Oc1cccc2c1OCO2,2,2.375134824,CC(=O)N(C)C(=O)Oc1cccc2c1OCO2
6293,0.4422695193789334,0.7078258781461503,0.0104119242265286,0.3015741081813757,0.365664597677613,0.0235816948864559,0.0068269235060816,0.0127756549743119,0.3491255529455313,0.389543462441339,0.0773713700616424,1.0,0.4669148854654289,0.3611647880452326,0.1070075998095087,0.969169903450352,0.0,0.4098500430079361,0.0094466694204486,0.0280895348853616,0.8565174098702341,0.0,0.012148865301533,0.031973301987738,,0.0,0.034839269120111,0.4879543680870184,0.0,CCCCCCCC(=O)OCC,3,1.236161184,CCCCCCCC(=O)OCC
12709,0.5747424350554315,0.7494160983852832,0.0202775193491557,0.1126675372468344,0.4664473813969849,0.0235816948864559,0.1358735525689057,0.024875468680231,0.3491243037165307,0.3878635087739935,0.029998971518738,1.0,0.6333291494307951,0.357255356507537,0.2096822951696248,0.8450402826304294,0.0,0.3761162137230457,0.0285411540741006,0.0286317194552897,0.8556611060386156,0.0366085454276757,0.0323330934975412,0.1238117593463563,0.0988467927540311,0.0358496651746949,0.1745125523454118,0.4880090989329341,0.1251134206969331,CCCNC(=O)c1sc(-c2ccccc2OC)nc1C,3,1.5598886790000002,CCCNC(=O)c1sc(-c2ccccc2OC)nc1C
8432,0.4424286915857414,0.9586378239665632,0.0239276311882657,0.2381253075551496,0.5297443795375163,0.0473060819358058,0.0660279333087248,0.0234512669090392,0.3468418035295905,0.3941918111883323,0.1060693573736549,1.0,0.5438559590756872,0.357488099209268,0.1890389762206135,0.9510559996915056,0.0055595223406923,0.4224622096119321,0.0217093802194644,0.1040835015453905,0.8567531299551043,0.0967496169896781,0.02977403938721,0.2568007202294419,0.1139752147527293,0.0737126426384933,0.2040017893499837,0.4879005579985814,0.0,CC(=O)OC1(C(C)=O)CCC2C3C=C(Cl)C4=CC(=O)CCC4(C)C3CCC21C,3,1.718082541,CC(=O)OC1(C(C)=O)CCC2C3C=C(Cl)C4=CC(=O)CCC4(C)C3CCC21C
7535,0.5956386035980559,0.7719405251612378,0.0365327896435004,0.3084826929938185,0.4672027321254663,0.0362157852837298,0.0122914279357666,0.0282461294555174,0.3488496369126064,0.4389576972292474,0.0404900950061797,1.0,0.6366369141716723,0.356034740515268,0.2087168624494006,0.9441166464339864,0.0059250464290919,0.4142017876083866,0.0331459564303801,0.0235634225427433,0.8565867875225356,0.0294933848878694,0.0373742751259514,0.102996507700569,0.1913050920590721,0.0069688058702957,0.0348461405532708,0.4879097742280491,0.1262498740393996,CCOC(=O)c1c(C)cc2c(CO)n[nH]c(=O)c2c1C,2,2.198330261,CCOC(=O)c1c(C)cc2c(CO)n[nH]c(=O)c2c1C
11919,0.995656349625792,0.9422949437862406,0.0160810784061442,0.0316037975299115,0.4452329853995507,0.0316888750666997,0.1358822337100701,0.0311346668647158,0.3467518187421301,0.4446294554131983,0.0058743952988237,1.0,0.8908735148358148,0.3574519491831854,0.2703692890240329,0.8477938189685262,0.0140237302819323,0.5518647193006797,0.0266877390851457,0.1139329665218768,0.995191032115771,0.0051802694592421,0.0559027882914399,0.0392661070671372,,0.0069812980203296,0.2040150019641287,0.4132596139097654,0.1448525161783849,CN(C)S(=O)(=O)N(SC(F)(Cl)Cl)c1ccccc1,1,2.823783212,CN(C)S(=O)(=O)N(SC(F)(Cl)Cl)c1ccccc1
1751,0.5754061175032146,0.7303228907204828,0.029489894891031,0.3134971908907589,0.4979982855281286,0.0118621935246749,0.01094892136683,0.0557215078663688,0.3491596804090295,0.3657112001790225,9.134120781371808e-05,1.0,0.5833256952925324,0.357240726288913,0.1897752059011774,0.9500444245195117,0.0,0.4881133994965429,0.0267559849859018,0.2481196842790811,0.85564753947877,0.0261458908480025,0.0400226522963881,0.1560484221709682,0.01864013231114,0.0223364382171169,0.0348051682509093,0.4880205811851459,0.2676198961916325,Nc1ccc(C(=O)NCCN2CCN(c3ccccn3)CC2)cc1,2,1.968370858,Nc1ccc(C(=O)NCCN2CCN(c3ccccn3)CC2)cc1
7764,0.576158947257251,0.936825069834233,0.0232189869158138,0.266596009542807,0.4957397745107865,0.0460870040075247,0.0115272265092319,0.0364328100191292,0.3527079255309196,0.3958214064137225,0.0272950146459084,1.0,0.6188742784326051,0.3567641450747202,0.2179353278134733,0.94765687979585,0.0057442031551818,0.37641422353948,0.0210664319965517,0.1088864303452599,0.8558263807050961,0.0697774588230671,0.0408485908663897,0.1672387740759315,0.0336417009830163,0.0367552992644853,0.0348185540671095,0.4879857201968498,0.113945359381757,COC[C@H]1CO[C@@](Cn2ccnc2)(c2cc3ccccc3o2)O1,2,2.49740103,COCC1COC(Cn2ccnc2)(c2cc3ccccc3o2)O1
1925,0.5747146648486254,0.7128586283523288,0.008757101288624,0.3142835034901562,0.4521967314326311,0.011719501361781,0.009949080887403,0.0117796028857812,0.3524164961796421,0.3548797439960257,0.0693810815382433,1.0,0.4838417473894746,0.3583753914406679,0.1530879209388913,0.9555633620181851,0.0,0.386541417332277,0.0079452596038145,0.0249095518360074,0.8535994698821715,0.0103605389184842,0.0134581200566755,0.1348742175730386,0.0156528887011229,0.0046831970833925,0.0347526390646554,0.4882402883328911,0.0665325096365834,CCc1ccc(OCC=C(C)CCC=C(C)C)cn1,2,2.510868265,CCc1ccc(OCC=C(C)CCC=C(C)C)cn1
98,0.4394278236182896,0.7427241287482117,0.008008867950672,0.3302783048354877,0.3605433610111396,0.0126340903972739,0.0123715081937733,0.0052246875684245,0.354820885436922,0.3486009164196093,9.134120781371808e-05,1.0,0.4817984274499101,0.3559647616361576,0.2547111926176263,0.9437627823179175,0.0,0.5724372174036376,0.0072663924857671,0.0,0.7121840388162729,0.0248015434555316,0.0058764119941893,0.1370634694369293,0.0239506741958061,0.0112819549522427,0.0347353901432424,0.4883122274387552,0.0,Oc1ccc2ccccc2c1,2,1.832548075,Oc1ccc2ccccc2c1
7066,0.5749325955903914,0.7116362048242507,0.0048932084958134,0.11618965870131,0.3199667788572504,0.0,0.1357734067479629,0.0227328982340044,0.3417852881160042,0.2770557683206491,9.134120781371808e-05,1.0,0.6282454092083,0.3597047969043481,0.220384278734644,0.8478034355949952,0.0,0.5310473444581997,0.022614536376861,0.0503346741482759,0.7163922603767481,0.0063445084526332,0.0198269070675982,0.0233287394257254,,0.0365019088063243,0.1745148265355632,0.5353709519611467,0.1385388980504822,C=CCSC1=NCCS1,1,3.160765835,C=CCSC1=NCCS1
6617,0.4426062460715325,0.7580514644976104,0.0208238484530572,0.1174208046080123,0.4451468249499711,0.0471633897729119,0.1357788450889113,0.0244719548651831,0.3489075134551744,0.4677204938576228,0.0589715070170204,1.0,0.6413052936581901,0.3592242551210965,0.2121528786131485,0.8479940579438455,0.0118500928581839,0.415562822636692,0.0370682997790987,0.0,0.8568810339808715,0.0084593446035109,0.0379604311907491,0.0398385064580387,0.0914715244990781,0.0272069164664797,0.1745148785381006,0.4878636554293255,0.0,CC(C)OC(=O)C(C(=O)OC(C)C)=C1SC=CS1,2,2.145060141,CC(C)OC(=O)C(C(=O)OC(C)C)=C1SC=CS1
3344,0.5734048483778029,0.7312465565547837,0.0206021496862566,0.3417145446495193,0.4029432992201182,0.0,0.011684449199692,6.257541731269304e-05,0.3544952088973283,0.3211906626340551,9.134120781371808e-05,1.0,0.512167990599307,0.3566842470216604,0.2224180643152386,0.9473273688559636,0.0,0.5944082091795899,0.0186921930281424,0.0497618667987381,0.588501859776861,0.0231113592555256,0.011704544040074,0.1814961878691241,0.0274887336643547,0.012091962873991,0.0174351521125278,0.5357253993595431,0.1573687913679089,Nc1ccc(-c2ccc(N)cc2)cc1,1,2.77543016,Nc1ccc(-c2ccc(N)cc2)cc1
1643,0.4421552514757803,0.939008972601947,0.0140659949721886,0.0296152162832473,0.4008085577074632,0.0336788742236962,0.1357858849054438,0.0134201716986649,0.3516468187338092,0.446296353143269,0.0205244918101572,0.8595002470530104,0.595326652042019,0.3574732173682127,0.1785022894537331,0.8681885622873743,0.0075394442534882,0.5336016668698405,0.0162856270541118,0.0,0.8545996601108142,0.0044862449501523,0.0263189157659075,0.046290622749712,,0.0069812980203296,0.1650809673907585,0.4881261441435436,0.0,CCOP(=O)(OCC)c1ccccc1,1,2.67760898,CCOP(=O)(OCC)c1ccccc1
12815,0.6024157894752664,0.9418004164100038,0.1072032304677448,0.0320193045793699,0.6152204559417608,0.108905616330058,0.1359998836642476,0.059674570900011,0.3449565772570536,0.4722318866896477,0.0217624737713825,1.0,0.8233222264428587,0.3559390555821041,0.3093932926224303,0.8461014485743258,0.061704197920173,0.5390336096870869,0.106294786372371,0.0484443559421124,0.8556661995702683,0.0557211610185178,0.131969659618889,0.333426651479485,0.268403905886506,0.0239222062585955,0.2040018041618353,0.487823683796073,0.1964136351106123,O=S(=O)(O)c1cc(Nc2nc(Cl)nc(Nc3ccccc3)n2)c2c(O)c(N=Nc3ccccc3S(=O)(=O)O)c(S(=O)(=O)O)cc2c1,3,2.02208689,O=S(=O)(O)c1cc(Nc2nc(Cl)nc(Nc3ccccc3)n2)c2c(O)c(N=Nc3ccccc3S(=O)(=O)O)c(S(=O)(=O)O)cc2c1
3168,0.5958735952897152,0.7547466872073979,0.026924523446624,0.2291014007579447,0.4276884327634926,0.0244962839219488,0.2091794892293459,0.0261841440261609,0.3473381545729612,0.4465941574253368,9.134120781371808e-05,1.0,0.841432872084577,0.3586742648683714,0.3568200896518619,0.9570448436297152,0.0059250464290919,0.5147913268315572,0.0244284405811677,0.0536485676304989,0.8556598354479342,0.0401847752056177,0.0440394336438331,0.0865512361185425,0.0616756505584493,0.0233062627150401,0.5908965427776938,0.4879527542007217,0.2459077653240668,O=C(O)c1cc(Br)nn1-c1ncccc1Cl,3,1.684797415,O=C(O)c1cc(Br)nn1-c1ncccc1Cl
3085,0.5752877787609461,0.7516596236770338,0.0276054553732259,0.3182466391849192,0.50082802104476,0.0361966807167295,0.0114006363124095,0.0420146180144197,0.3524258177424204,0.3908273607945122,9.134120781371808e-05,1.0,0.5872777211369449,0.3570387111816917,0.2158566607017872,0.9490330114760154,0.0,0.4131039053304327,0.025046245577486,0.1059409365694615,0.8557434642830317,0.0395409613589636,0.0327087566508942,0.2556839631630739,0.0790736641433735,0.0211513120908559,0.03481020797975,0.487998763078423,0.1121266471736182,OCCN(CCO)c1nc(-c2ccccc2)c(-c2ccccc2)o1,3,1.5110106419999998,OCCN(CCO)c1nc(-c2ccccc2)c(-c2ccccc2)o1
2607,0.581576512886745,0.7391676125781992,0.0379025713098042,0.3221280891715429,0.47153471609658,0.0593441834973329,0.0112665897135694,0.0374647383769423,0.34685047588728,0.4345933233201997,0.0103079165089854,1.0,0.6354122935721346,0.3569994147737343,0.219568368521311,0.9488479944586448,0.0165522196606517,0.417796938254819,0.0343887502020437,0.0841814017893836,0.9952017273794131,0.0094099417609976,0.0423395172153995,0.1512209059855765,0.0596824975372054,0.0060459814369954,0.0349643521435663,0.4852842476176052,0.0600776476204356,COCCOC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)C(C)=O,3,1.768,COCCOC(=O)C(=Cc1cccc([N+](=O)[O-])c1)C(C)=O
3330,0.4407126709559847,0.711631883887398,0.00730814149132,0.2898740161026238,0.3750753326549079,0.023439002723562,0.0109363452739672,0.0197786656221725,0.6191454622523254,0.3234200302245465,0.0188473014049243,1.0,0.5163339811206057,0.3572501959644366,0.1900615128184775,0.95006329795571,0.0,0.5160987042249929,0.0066306280418814,0.0280895348853616,0.8539876078938687,0.0115247779118753,0.0133273641272123,0.0903827844603739,0.0072535438822354,0.0143860827778186,0.0347840187278097,0.4882026098586781,0.0,c1ccc(CC2OCCO2)cc1,2,1.872961051,c1ccc(CC2OCCO2)cc1
7813,0.4399148667559327,0.5199127822875328,0.00365407074566,0.3424974316815939,0.2363822512865371,0.011719501361781,0.0080729241804899,0.0067413735579888,0.352346882128136,0.3117342292360006,0.0205244918101572,1.0,0.4669148854654289,0.3598218193873891,0.1070075998095087,0.962545657771438,0.0,0.3733635860606954,0.0033153140209407,0.0,0.8533590844030615,0.0,0.0062803230638645,,,0.0,0.034752586255274,0.4882404258838453,0.0,C/C=C/OCC,2,1.376,CC=COCC
6978,0.4422547364330826,0.7069654675898438,0.0147667214315406,0.3030382221084289,0.4898935160001327,0.0244962839219488,0.0099750869891518,0.0112589689847476,0.3473317836097593,0.393484519432723,0.1050527135947942,1.0,0.4480119519590591,0.3584704322339695,0.1423704125395832,0.9560328387924204,0.0059250464290919,0.5803127076304146,0.013397747885275,0.0280895348853616,0.855654507206512,0.0,0.0112374341580331,0.0310890789772308,,0.0,0.0348386070316519,0.4879528461921258,0.0,CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)O,3,1.519143805,CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)O
12697,0.5747332329619714,0.7548126490614081,0.0166630376689958,0.1126335862565842,0.3914433963174532,0.011719501361781,0.1358737782165973,0.0122879927188453,0.3490366680203785,0.4344089747621524,0.0103079165089854,1.0,0.6916663913301636,0.3571566797006666,0.2501343089999928,0.8449742480577106,0.0,0.3752687041231149,0.0252617589482947,0.0,0.8556689249273935,0.0413547524225195,0.0256139955481567,0.0703616016236294,0.071686106072974,0.0292856956108535,0.1745125518896312,0.4880083532206962,0.0972644715965848,COc1cc(C)c2[nH]c(=O)sc2c1,3,1.410906267,COc1cc(C)c2[nH]c(=O)sc2c1
4631,0.1272736566055254,0.7250582182410199,0.0,0.2660816124886095,0.4584629788605191,0.0,0.0080765057435717,6.257541731269304e-05,0.3524254231372973,0.2096554776416344,0.1736003583326329,1.0,0.3535068295882472,0.3601665249679748,0.0871267304880827,0.9643284403513144,0.0,0.6979521618461219,0.0,0.0,0.4426262075461047,0.0,0.0,0.0921758278859818,0.0145070877644708,0.0,0.0019975381925243,0.7904882352091056,0.0,CCCCCCCCC(C)C(C)CCCCCCCC,2,1.838320677,CCCCCCCCC(C)C(C)CCCCCCCC
6822,0.4422700249358817,0.7078823108695371,0.0104119242265286,0.2839664529602711,0.4054191322684403,0.0235816948864559,0.0082641848504637,0.0127756549743119,0.3417108860957926,0.4121833680347869,0.0773713700616424,1.0,0.4594845966091582,0.3596653395409724,0.1169609309652168,0.9617403617423222,0.0,0.413980402210899,0.0094466694204486,0.0265811120099755,0.856519682105174,0.0,0.0122579046200057,0.0541074582151153,0.0016118986404967,0.0,0.0348392836452321,0.4879543222309356,0.0,C=CC(=O)OCCCCCCCC(C)C,3,1.326974069,C=CC(=O)OCCCCCCCC(C)C
3192,0.5751313841727257,0.7432124808017716,0.0154041053860923,0.1140820929715771,0.4294100940429025,0.0,0.1358732008847425,0.0051008047451051,0.3548199249347215,0.3481192351636034,9.134120781371808e-05,1.0,0.5828220061871573,0.3558946668157591,0.2841064156495935,0.8451106610574118,0.0,0.5611475223703106,0.0241195380830085,0.0478752165513974,0.716684367497721,0.0367144010318707,0.0191701144883174,0.1912383393050767,0.0562755487149115,0.0298200986125441,0.1745125496359611,0.5353845235534278,0.1475611022549607,Nc1nc(-c2ccc3ccccc3c2)cs1,2,1.810624186,Nc1nc(-c2ccc3ccccc3c2)cs1
2279,0.574885703374757,0.9416041555959596,0.0185831073457511,0.2394339533833403,0.6371849075800231,0.0474511684613159,0.0118611180447825,0.0969344577554425,0.341559670611319,0.3928504233578468,0.0896308796781557,1.0,0.5142947604488582,0.3571167888085162,0.1982322327168824,0.9494460417599604,0.0,0.4924323034382363,0.0168603293762683,0.2681454023056648,0.7136325185061676,0.2541013378563542,0.0434996864869694,1.0,0.3718160931872186,0.1949339024062506,0.0347447373204499,0.4882608548844962,0.1204364984125953,C=CC[N+]12CCC34c5ccccc5N5/C=C6/C7C[C@H]8C9(CC[N+]8(CC=C)C/C7=C/CO)c7ccccc7N(/C=C(/C(C[C@@H]31)/C(=C\CO)C2)[C@H]54)[C@@H]69,0,4.383158147,C=CC[N+]12CCC34c5ccccc5N5C=C6C7CC8C9(CC[N+]8(CC=C)CC7=CCO)c7ccccc7N(C=C(C(CC31)C(=CCO)C2)C54)C69
4111,0.5736088891097302,0.7534403025212815,0.0151744888061917,0.3069839911310053,0.425666094082009,0.0235816948864559,0.0107095576747126,0.0127128531765052,0.3491641023411745,0.3770703749747766,0.0292568759261472,1.0,0.5640470209513523,0.3574514125365408,0.1991459319608056,0.9510928734843428,0.0,0.3748339861532344,0.0137677125051633,0.024880933399369,0.8556620764000119,0.017900188080396,0.0192508483299607,0.1266220574411126,0.0456588129002588,0.0148352582932005,0.0348068855173372,0.4880100618567626,0.0791361585639376,CC1=C(C(=O)Nc2ccccc2)CCCO1,3,1.336952339,CC1=C(C(=O)Nc2ccccc2)CCCO1
3141,0.574227572296494,0.9390531746743044,0.0297986896019319,0.2506471880381903,0.4258687749745794,0.0355865805740247,0.0088866207608789,0.0181022980909506,0.3417526448154582,0.4152029199883663,0.0394734512273189,1.0,0.6233872050222783,0.3592133800368898,0.1724180366497342,0.9596194946393316,0.023088001890271,0.5542844158328142,0.0270361523679531,0.0,0.8560121968957338,0.0181218493140371,0.0307621717737083,0.0561488219701676,0.0387730376799495,0.0034008645583099,0.0348248179102573,0.4879709926482033,0.1549954902199614,C=CCC1(C(C)CC)C(=O)NC(=O)NC1=O,1,3.591083973,C=CCC1(C(C)CC)C(=O)NC(=O)NC1=O
5151,0.4394216709650334,0.9351982275924192,0.008008867950672,0.2588608333214148,0.3161888168243362,0.0126340903972739,0.0080383185606471,0.0119034857091006,0.352422085941028,0.2481143794708668,0.0504321221210816,1.0,0.4232143842294713,0.3600116028033116,0.0844717834748789,0.9635483529030224,0.0,0.6852221718272609,0.0072663924857671,0.0289035036829259,0.7110160047435657,0.0,0.0056040280475583,0.0149057371868254,,0.0,0.0347353017987892,0.488312287738941,0.0,CC(C)CC(C)(C)CO,2,1.835,CC(C)CC(C)(C)CO
11604,0.5740532733293617,0.7352615909039814,0.0080405392030721,0.2781607691115977,0.3762651950609941,0.0118621935246749,0.0071837591927758,0.0237109033340348,0.3491788004898364,0.332012621047044,0.0753279598151849,1.0,0.5129743045487994,0.3607881701561899,0.1342339909297673,0.967419796924806,0.0,0.4972767479343633,0.0072951276018749,0.0831528403134158,0.8556506542196949,0.0196212739962895,0.0131823856744635,0.089719879999298,0.0072535438822354,0.0391737111434556,0.034805125372183,0.4880208473742717,0.1147845440128956,O=C1CCCN1C1CCCCC1,1,2.655169596,O=C1CCCN1C1CCCCC1
11383,0.5754057097168184,0.9413834130754236,0.0455234664185751,0.0320240709496849,0.6183061148433314,0.0755013535667804,0.1359585253934574,0.0499172192351522,0.3449565404411343,0.4587044248368334,0.0542866259989949,1.0,0.6121049953721359,0.3563748075059936,0.2344030469160441,0.8461020077959852,0.0200862138970232,0.477049601365031,0.04732314434008,0.1596453451593406,0.855345144055046,0.0397855049107556,0.062564393343345,0.5919450842042285,0.1181358245168378,0.0311652237683116,0.174561097189065,0.4878236837962278,0.0588602471063688,CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)O)c3)C=C2)c2ccccc2)cc1,2,2.348853065,CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)O)c3)C=C2)c2ccccc2)cc1
1697,0.5749444825622223,0.76256561103973,0.0349769393693461,0.2184605485471243,0.4795728945219495,0.0605693770427848,0.4201126310178324,0.0419110282646858,0.3472340390451832,0.430482545468434,0.0295314241124171,1.0,0.7397919468962381,0.3574356995260592,0.2941519333544989,0.8652749393213993,0.0119837555257806,0.3859038555027828,0.0317343438515831,0.0459083485523849,0.855693565420073,0.0176028829360802,0.0543841608523703,0.0922714115736199,0.1183296836113093,0.0039269801364354,0.9999738165383016,0.4879216284626602,0.0560389131263639,C/C(O)=N/c1c(I)cc(I)c(OCCOC(C)C(=O)O)c1I,3,1.815661926,CC(O)=Nc1c(I)cc(I)c(OCCOC(C)C(=O)O)c1I
10549,0.5886765044054789,0.9366236381802612,0.0871553276984896,0.2537017217036436,0.6563021633349796,0.1456350380075184,0.0128142124883471,0.13133131679117,0.3471070699084199,0.4520392852167532,0.1263910577221661,1.0,0.5985821104608959,0.3557088777757484,0.1796852619560772,0.9424537542411277,0.0881245940467481,0.4122059888677958,0.0790754476392305,0.3820506072333641,0.856836001132754,0.0893955383666069,0.1013817665064412,0.40656562100067,0.6483932703849269,0.0333261589171919,0.0348891051104524,0.4878895682240646,0.0891474864105237,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,2,2.719,COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C
4620,0.5742137165985424,0.9390521896637672,0.0230408361210633,0.117236616858415,0.4256128966142165,0.0237243870493498,0.1358712745571449,0.0282961780870212,0.3489078955945562,0.3940682012790588,0.0479622861404309,1.0,0.6914520439303155,0.360169822331326,0.1925039065600445,0.8453275900206151,0.0053748415262029,0.5535969475178535,0.0415186508862987,0.0229672035916127,0.8558294720943455,0.0181218493140371,0.0371147963012181,0.0347070480803866,0.0387730376799495,0.0034008645583099,0.174517239519541,0.4879709926482038,0.1548099756474008,CCSC(C)C1(CC)C(=O)NC(=S)NC1=O,2,2.527996994,CCSC(C)C1(CC)C(=O)NC(=S)NC1=O
1741,0.5742296578123758,0.7410541706778412,0.0049367564678635,0.2656489158120197,0.4638588267261387,0.011719501361781,0.0660274336824721,0.032559387698256,0.3524236391898351,0.3527681251282947,0.0584224106444807,1.0,0.5194583906189759,0.3571915258255875,0.1451374199671932,0.9496204589200268,0.0,0.3819004385059772,0.0044790862233077,0.0286317194552897,0.8536009189869822,0.01366484520812,0.0192035728792062,0.1664216760529578,0.0654095241471157,0.0052359735152472,0.2040017860647224,0.488240288182154,0.0625668587319098,CCCOc1ccc(C(CN(C)C)C(C)CC)cc1Cl,2,2.604208557,CCCOc1ccc(C(CN(C)C)C(C)CC)cc1Cl
3174,0.4401959797917849,0.7045246922421002,0.0153170094419921,0.2882223284031426,0.3661981848496347,0.0360730931208359,0.0055173679010648,0.037601898605677,0.3524240696800743,0.293514819698594,0.0582294114244296,1.0,0.4904793461839067,0.3624184851790475,0.0983189638066513,0.9750488785424024,0.0060587090966886,0.4945925611116469,0.0138970205276485,0.0289035036829259,0.8534788098085282,0.0,0.0186069132569894,0.0365833955573826,0.0048356959214902,0.0,0.0347684182259286,0.4881890412187949,0.0,CCCOCC(C)OCC(C)O,2,1.984881041,CCCOCC(C)OCC(C)O
3849,0.4418739300134702,0.7758174998795037,0.030930936875235,0.2723649236322364,0.5047524204087144,0.0587210944047986,0.0123316269533007,0.0187703694656722,0.3491133491072408,0.4646721267454577,0.0181052058123334,1.0,0.5686047385017109,0.3561271132603766,0.2853535994920229,0.944236966190888,0.006243389911178,0.3732480554110173,0.028063432768808,0.0265388823119662,0.8560229782062985,0.0894786396122971,0.0390986509096044,0.2363543047931795,0.3099772068977058,0.036182617442028,0.0348343993977015,0.4879680186360836,0.0,COc1cc2c(c3oc4cccc(O)c4c(=O)c13)C1C=COC1O2,1,3.3555948410000003,COc1cc2c(c3oc4cccc(O)c4c(=O)c13)C1C=COC1O2
9900,0.5740530549955991,0.7275002902306609,0.0080405392030721,0.3233603190838618,0.4329433842355942,0.0118621935246749,0.0112689622683557,0.0242192931670989,0.3491311815895985,0.3392384577026344,0.0402155468199098,1.0,0.4981706096645454,0.3570083357424693,0.1622961043274108,0.9488810152389292,0.0,0.4962499437730991,0.0072951276018749,0.085352973795941,0.8556510441737912,0.0063445084526332,0.0127857412801874,0.1246970072425382,0.017271424783737,0.0069812980203296,0.0348051386843109,0.4880208072026445,0.077073018760557,CCN(CC)C(=O)CC(C)=Cc1ccccc1,2,2.002521018,CCN(CC)C(=O)CC(C)=Cc1ccccc1
8769,0.3457950849403908,0.7242508414439153,0.0,0.2539274660866178,0.2406707098182033,0.0,0.0663043625310912,0.010387105783961,0.352224701796586,0.2961821180227592,0.0253786122278261,1.0,0.5999106173045115,0.3624964921515519,0.2696953762564129,0.9747861215115422,0.0048004116184471,0.7286129047315426,0.0,0.0,0.4420152156968513,0.0,0.0165734015052177,,0.0145070877644708,0.0,0.2040224690994052,0.7939383708080712,0.0,CC(Cl)C(Cl)Cl,2,2.078686646,CC(Cl)C(Cl)Cl
5882,0.5815759908631521,0.7357143936184376,0.0466121657198281,0.3377064157691313,0.4130110551518017,0.0611733615683187,0.0111260241518758,0.0274322640399691,0.3468508420700091,0.4529337049729084,9.134120781371808e-05,1.0,0.6881630635016277,0.3570654438061863,0.2957151658861813,0.9491413941648272,0.0334265217493907,0.524475307273488,0.0422909071316965,0.0530777646239325,0.9952013473974396,0.0103605389184842,0.0407892344037073,0.1073993785537312,0.0661023255532077,0.0052359735152472,0.0349649345740785,0.4852841301713054,0.0841373139061972,O=C(O)c1cc(C(=O)O)cc([N+](=O)[O-])c1,2,1.7504008269999998,O=C(O)c1cc(C(=O)O)cc([N+](=O)[O-])c1
7399,0.4448163301155658,0.9404546533705572,0.065124012747679,0.0331461494168075,0.5735387133286342,0.1093760952868576,0.1359015894983363,0.0498232491654446,0.344938900253472,0.5159369221187554,0.1434997288016574,1.0,0.5984039025477778,0.3588599220476244,0.1627418216149153,0.8473948920498727,0.0386862609405393,0.5798290981839154,0.0651065893213124,0.0280895348853616,0.8562207139004999,0.0827626466945983,0.0722521736062012,0.3278036427426536,0.1444461053961497,0.0837550211866901,0.174562184742857,0.487760754521891,0.0,CC(CCC(=O)O)C1CCC2C3C(OS(=O)(=O)O)CC4CC(OS(=O)(=O)O)CCC4(C)C3CCC12C,3,1.9643445,CC(CCC(=O)O)C1CCC2C3C(OS(=O)(=O)O)CC4CC(OS(=O)(=O)O)CCC4(C)C3CCC12C
6251,0.4421537042983776,0.9376389878135288,0.0140659949721886,0.0282421063050843,0.3819028140110481,0.0336788742236962,0.1394510644286374,0.0134201716986649,0.3503976971508989,0.4619206864452175,0.0409576424125007,0.8579381661607961,0.6153880543481898,0.3612976484289117,0.1319277819668228,0.841767368621953,0.0067472271147498,0.5417801345117041,0.0302221583664086,0.0,0.8545977528354395,0.0,0.0316018061584447,0.0230918687550078,0.0024178479607451,0.0,0.1745893778948495,0.488126163459405,0.0,CC(C)COP(=O)(S)OCC(C)C,3,1.558692833,CC(C)COP(=O)(S)OCC(C)C
13248,0.5956427863294287,0.9378601272513292,0.0227162057839624,0.0157231150507257,0.4442304337108375,0.0333129604983542,0.1437062029214199,0.0237285340287586,0.3516072007446412,0.3802184963149337,0.0581788614416027,0.8962295843139024,0.737921992560723,0.3618490342701745,0.1831139215253033,0.823500516579157,0.0056513233957859,0.4137240415839108,0.0447477595589159,0.0280895348853616,0.8557733492051377,0.0155408083777263,0.0531487183924402,0.0413368360918714,0.0072535438822354,0.0062831682182966,0.1749161542955856,0.4879946593737864,0.1408499837884373,CCCc1nnc(CSP(=S)(OCC)OCC)o1,0,3.827,CCCc1nnc(CSP(=S)(OCC)OCC)o1
1252,0.4403905074565364,0.9378604643509184,0.00730814149132,0.0157205414331396,0.4529348768370002,0.0223844605761725,0.1437072280201711,0.0185604064735928,0.3516178485069404,0.3756997093920645,0.0277482026646801,0.8979914266122909,0.7743424694832581,0.3574677937980643,0.2653499927631977,0.8234936324577554,0.0056513233957859,0.5303361699391114,0.0398556060415581,0.0433893516920389,0.8535571371651443,0.0161929921688284,0.051317127741285,0.082294637961315,0.0239506741958061,0.0052359735152472,0.2040105947136959,0.4882730195501726,0.0,CCOP(=S)(OCC)SCSc1cc(Cl)ccc1Cl,0,3.933257149,CCOP(=S)(OCC)SCSc1cc(Cl)ccc1Cl
6950,0.5736091119082378,0.9352095051097408,0.0224826302975118,0.2731987292710336,0.4478121420322911,0.047020697610018,0.0115039588307503,0.0186882410850374,0.3252485519754243,0.4662212267211645,0.0290638767060961,1.0,0.6205842348221462,0.3565864375611669,0.2270642767347123,0.9468301896266704,0.0117922654643389,0.4187023742313347,0.0203983405470447,0.0605793367357737,0.8566869627560771,0.0514704013165773,0.0325631793479098,0.0855568423287235,0.0456588129002588,0.0191901754672374,0.0348454753191362,0.4879216443094952,0.0680979396566338,C#CCNC(=O)Oc1cccc2c1OC(C)(C)O2,1,3.420008447,C#CCNC(=O)Oc1cccc2c1OC(C)(C)O2
11167,0.5769772842969509,0.9368639042184004,0.0107009244046794,0.2591283298236411,0.4985324292654112,0.0,0.0126015222453532,0.0253721997245159,0.3253982151543951,0.337845876293131,0.0576803150518898,1.0,0.4624442244690809,0.3558345550185117,0.1768186348733415,0.9431449715112902,0.0053748415262029,0.5034936754861432,0.0097088773549325,0.0,0.7231021828150676,0.0208601163312768,0.0126329151787356,0.2178571808263083,0.0349164124699611,0.0112819549522427,0.0177829793049226,0.534875501267947,0.099079654479137,CCN(C)CCC(C#N)(CC=C(C)C)c1cccc2ccccc12,2,2.602710945,CCN(C)CCC(C#N)(CC=C(C)C)c1cccc2ccccc12
2550,0.5740594006690742,0.7272215918898677,0.0313664165957362,0.3221304915531078,0.3673199690486094,0.0605693770427848,0.0035866093513152,0.0556525585721014,0.3491247844299694,0.4637718359010057,9.134120781371808e-05,1.0,0.6370731626389348,0.3640384129099813,0.133970275418684,0.982985767932412,0.0194098857746571,0.4317756725068011,0.0284585406152906,0.0311036371654511,0.8565504042330897,0.0,0.036841026254011,0.0233287394257254,,0.0,0.0348457196980046,0.4879237926281232,0.1091055356117908,COCCOC(=O)N(CO)CO,3,1.092,COCCOC(=O)N(CO)CO
2933,0.1391841502699224,0.7106917337773564,0.0,0.3284012303578201,0.2985561108916494,0.0,0.0109410126158019,6.257541731269304e-05,0.3527269728762421,0.2818130652337276,0.0197823962175663,1.0,0.3862052210496328,0.3572443000401927,0.1737439479323756,0.9500358204381362,0.0,0.6006207017841498,0.0,0.0,0.5753045072760162,0.0063445084526332,0.0,0.0511884289605477,,0.0069812980203296,0.0027060081746805,0.7858100632743481,0.0,CCc1ccccc1,2,1.42502074,CCc1ccccc1
9711,0.5750584055457606,0.7078144837297742,0.0195292860112037,0.3029859061112046,0.3323938275555202,0.0247454898138484,0.006697072938651,0.0112979892194143,0.3490253980298959,0.3501419438827609,0.0576803150518898,1.0,0.5586734938771327,0.3612488343507022,0.1104729819826971,0.9695872252750728,0.0,0.5592747421680113,0.0177187909699897,0.0280895348853616,0.8556416793156666,0.0,0.0174839263448277,0.0247752386431558,,0.0,0.0348082803503929,0.4876901601705624,0.1151198726960684,CCCCCCC(=O)NO,2,1.65682262,CCCCCCC(=O)NO
5043,0.5761607441415066,0.7672813620037293,0.0190779706645024,0.2978937473646688,0.477327496738674,0.0128832962891735,0.0660274373496579,0.0300843639154923,0.3525933722828401,0.3807920947847989,9.134120781371808e-05,1.0,0.6398261829259284,0.356039855189273,0.2586702345991178,0.9442578234559964,0.0,0.5063945560437948,0.0173093155654531,0.0999737283951324,0.7270500028748822,0.0216648962018657,0.0321972959580188,0.2297816313586598,0.0936448175713002,0.0122172715355769,0.2040017865370897,0.4877027671811907,0.1823435802199553,CN=C1CN(O)C(c2ccccc2)=c2cc(Cl)ccc2=N1,1,2.883489062,CN=C1CN(O)C(c2ccccc2)=c2cc(Cl)ccc2=N1
7623,0.5763633584099377,0.9352036142442876,0.0129020764464854,0.1174213424234896,0.2946231170265868,0.0128832962891735,0.1356642932928703,0.0227313138245731,0.3523598060670909,0.2913214790179613,0.0275291355380874,1.0,0.6367668935378826,0.3612134450046365,0.1396631624899221,0.849008262316283,0.0,0.6411631400058769,0.0207934483935274,0.0207670701090875,0.7274906450844136,0.0,0.0177750292212782,,,0.0,0.1745026036270647,0.4877002377101583,0.143353167749388,CSC(C)(C)/C=N/O,2,2.254152484,CSC(C)(C)C=NO
270,0.573614243443122,0.7121286442217792,0.020376492012906,0.3201103501668921,0.3713051937026551,0.0345101948086376,0.0086730001827176,0.0129009387924007,0.3491399065771903,0.4668551545234814,0.0197823962175663,1.0,0.630833471108872,0.3593554342796841,0.1821581681775986,0.9603995064726468,0.006048062309157,0.390013350725394,0.0184874553258741,0.0265388823119662,0.8565665900840019,0.0051802694592421,0.0256059737571459,0.0472754687660254,0.0072535438822354,0.0042751544730274,0.0348444396951488,0.4879116764533269,0.1041937360716847,CCCOC(=O)Nc1ccco1,2,2.024229038,CCCOC(=O)Nc1ccco1
11564,0.4422522419739216,0.7070429277457125,0.0147667214315406,0.387901892593663,0.204328640270571,0.0244962839219488,0.0114894542330261,0.0112589689847476,0.3252815627086125,0.458929706925886,9.134120781371808e-05,1.0,0.6066022298048526,0.3565723465488507,0.2861002573900422,0.9466833160541064,0.0059250464290919,0.5867449396187525,0.013397747885275,0.025900461981718,0.85565833109123,0.0,0.0110080547151215,0.0129087470659252,,0.0,0.0348385202938038,0.4879531124295253,0.0,C#CC(=O)O,1,2.84538954,C#CC(=O)O
9372,0.9956566666379808,0.7638049025227854,0.0254003444248698,0.2764691907963664,0.5405722044120875,0.0220529691110296,0.0114321173298481,0.0397316456748398,0.3491177570291888,0.4101921227567628,0.0855445351163566,1.0,0.615636107270517,0.3568313458691438,0.1995766824991681,0.9479719625459188,0.0,0.446345448298851,0.0230455631184784,0.2105929807189356,0.9951931591659432,0.0746465293793262,0.0472336624142646,0.3140464629599353,0.113639551261495,0.0427771417619159,0.0608287931934789,0.4132594822357975,0.1789737649859135,Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2,1,3.860489324,Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2
7554,0.5742356944618596,0.7295888989266557,0.0062194421900671,0.2808389975969363,0.5199848400808144,0.011719501361781,0.0110721490503827,0.0443290126826094,0.353050889104022,0.3096777922812064,0.05804606811452,1.0,0.4903750881425534,0.3572730816091738,0.160155040928307,0.9501836798223934,0.0,0.479570811523728,0.0056428584256748,0.1110478759928744,0.8532406033355123,0.0218853168303595,0.0215281381690137,0.2294260788099531,0.0194374699802961,0.0280121872908369,0.0347525912978803,0.4882402183847988,0.1038569819604358,CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1,3,1.7284414680000002,CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1
4537,0.5751727212628037,0.7732516505524706,0.0362912963439497,0.2849699950139668,0.5558181257162125,0.0708877768222617,0.0660276724010426,0.0422435268787434,0.3471731264221276,0.435785347651251,0.0402155468199098,1.0,0.6209590897821605,0.3566179507998011,0.2374920384937262,0.946972168511428,0.0232798059404961,0.3751295284679207,0.0329268511700579,0.1228740587673751,0.8567892978087847,0.0658383946580312,0.0494156491391269,0.3318853214685321,0.2567172764393389,0.0317340189861134,0.2040017914164325,0.4878933706570016,0.042825512694315,CCOC(=O)C(C(C)=O)C(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12,1,3.428986805,CCOC(=O)C(C(C)=O)C(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
1965,0.4403894902799019,0.9378647079764436,0.00730814149132,0.0157041623062396,0.4473224207915267,0.0223844605761725,0.1437067369021694,0.0293414231490356,0.3516403978214376,0.3745183685030819,0.0721881488974632,0.90296563010042,0.640654220757233,0.3591059895735803,0.1903387529738825,0.8234987866010964,0.0056513233957859,0.5301825062386016,0.0398556060415581,0.0689016107748382,0.8535568484317103,0.0220989586662641,0.0399754315308022,0.1054755763597277,0.0239506741958061,0.046594820899154,0.1749165839398744,0.4882730275568522,0.0,CCOP(=S)(OCC)SC1CCC2C=CCC1S2,1,3.365050529,CCOP(=S)(OCC)SC1CCC2C=CCC1S2
8823,0.5815855896892346,0.7459459763385947,0.0376808725430036,0.3338089879371189,0.3575046308747953,0.012180793724421,0.0107043281902682,0.0050394769050991,0.3473412589144263,0.4461884625796294,9.134120781371808e-05,1.0,0.7175033863065343,0.3573939987330245,0.221986764822605,0.9509120571514188,0.0048868076169572,0.5252360644781134,0.0341876043892889,0.0514198157113353,0.9952007901194728,0.0154168328399009,0.0296729278662221,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.034958602561322,0.4852883722191673,0.3140372636737979,Nc1ccc(N)c([N+](=O)[O-])c1,2,1.814948632,Nc1ccc(N)c([N+](=O)[O-])c1
4852,0.5742296224966219,0.7476274265894213,0.0049367564678635,0.2880586268519045,0.4659365911303701,0.011719501361781,0.0115338325343218,0.032559387698256,0.3529466682368498,0.3201119061068,0.0193148488112453,1.0,0.4914425653447629,0.3568910722855857,0.176483566432921,0.9482978556059894,0.0,0.5058054669511094,0.0044790862233077,0.0286317194552897,0.8533600656471424,0.0167359490870049,0.0133951931084537,0.1983008396693568,0.0575264994862477,0.0130272794573251,0.0347525960884506,0.4882403204174491,0.0622685291232122,Cc1ccccc1C(OCCN(C)C)c1ccccc1,1,3.023838066,Cc1ccccc1C(OCCN(C)C)c1ccccc1
13170,0.4419453877690296,0.9589145308075192,0.0523090322452938,0.2329399719698933,0.577758652671017,0.0861229421631204,0.0108516480666744,0.0619144649873632,0.3488893101009392,0.360957004731168,0.1542654004753689,1.0,0.5121424796961119,0.3577866984271203,0.1584910619008565,0.9526453756717193,0.0563502228763755,0.5208133394780949,0.0474596361415922,0.1013574721288205,0.8559984352755283,0.1100045985297012,0.0406605543589437,0.2171682482061806,0.1418469448826697,0.0736442421054366,0.0348394298409165,0.4879714651869584,0.0,CC(C)(O)/C=C\C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C)C(=O)CC12C,0,4.799,CC(C)(O)C=CC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C)C(=O)CC12C
5121,0.5737778776469711,0.938219247826236,0.0230408361210633,0.240801845343499,0.5231977895950447,0.0237243870493498,0.009955896047701,0.0237123578408921,0.3488789545407781,0.3572272708766953,0.125109521667177,1.0,0.509738470199916,0.3585169917192998,0.146144648668262,0.9562687295353476,0.0,0.5494552219494678,0.0209047969684452,0.1002417077861514,0.8558196614787875,0.0858063227990809,0.0249831252716009,0.2445595799559034,0.094244677014991,0.076684194492293,0.0348149188460047,0.4879708781024915,0.0921939820665072,CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C,1,2.9500117830000003,CC(C)(C)NC(=O)C1CCC2C3CCC4NC(=O)C=CC4(C)C3CCC12C
5296,0.4422701988335149,0.7272538653934896,0.0104119242265286,0.2779323965477322,0.4249119946371023,0.0235816948864559,0.0093417517674161,0.0127756549743119,0.3491776579925782,0.3938255727003913,0.0569382194592989,1.0,0.4803464095786558,0.3588811545110011,0.1582974839272956,0.9580365218451418,0.0,0.411269979029764,0.0094466694204486,0.0258894014028364,0.8565199782229836,0.0115247779118753,0.0125834376320635,0.1387759263444338,0.0190096627068851,0.0296191390299559,0.0348392891743343,0.4879543089424077,0.0,O=C(OCC1C=CCCC1)C1CC=CCC1,2,1.918,O=C(OCC1C=CCCC1)C1CC=CCC1
2159,0.4426184479718327,0.9676049014986482,0.0535600467150972,0.0268293943877564,0.3553408670616852,0.083650194986638,0.1359302423184488,0.0301499526659652,0.3486915339548619,0.507463355695936,0.0178086601472241,0.5245111879720479,0.6780302707884799,0.3637207154313038,0.1861055806434094,0.8662150486479633,0.0201244270086397,0.5812622985962927,0.0556419604532964,0.0,0.8538456585798868,0.0,0.0525910363575194,,,0.0,0.16509720283951,0.4879983736660195,0.0,CC(O)(P(=O)(O)O)P(=O)(O)O,2,2.597920795,CC(O)(P(=O)(O)O)P(=O)(O)O
7449,0.5959022905919638,0.7625856533400381,0.0198578752548546,0.2699868707376763,0.4938352419800345,0.0118621935246749,0.0113671712500499,0.0463214519003303,0.3491466012902148,0.4021882403763897,0.0742095216926333,1.0,0.5635303554167406,0.3568313437593561,0.1796727703819787,0.948135654091778,0.0,0.4734785467444716,0.0180169177996084,0.1336900333988517,0.8556478638383902,0.0747083328111011,0.0338649293701317,0.2196268453486393,0.1027765996512178,0.0413290619812234,0.0348051647104278,0.4880206392286583,0.2284179267978271,CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2,1,2.950666613,CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2
9481,0.4408908104297107,0.7042521414019701,0.0146162829826401,0.2986144712227978,0.3660883733957653,0.0468780054471241,0.0039964759936692,0.047510637851005,0.3524254231748899,0.310467704621349,0.0195893969975152,1.0,0.521500284525078,0.3636962126959636,0.1050826256052068,0.9812460327866868,0.0,0.4908743949333096,0.0132612560837628,0.0622072743309023,0.8541204888193182,0.0,0.0253785126305629,0.0210798956867775,,0.0,0.0347965993783094,0.4881291720250339,0.0,COCCOC(C)OCCOC,2,1.737758334,COCCOC(C)OCCOC
9724,0.3445403442475603,0.7055371923564892,0.0,0.1180664440260957,0.2164845022024385,0.0,0.1356496967451824,0.0171291404031429,0.3527281159210734,0.253239326338194,0.0078380805283348,1.0,0.6568006090729647,0.3627494138948093,0.240324132867688,0.8497539994071907,0.0,0.7101654355300812,0.0090874804691007,0.0738581273954929,0.4297792977644297,0.0,0.0117208357976712,0.0258174941318504,,0.0,0.2040017815476321,0.7945435124678615,0.0,ClCC1CS1,0,3.43374184,ClCC1CS1
614,0.5760849962089207,0.7288987152255665,0.0394465448643084,0.3221289077523676,0.4630731900496165,0.0588828911346929,0.0076177287270811,0.0493683775035056,0.3485111141211476,0.500088888489719,0.0205244918101572,1.0,0.6727696201982004,0.360139611057473,0.1853421710860791,0.9645842790729694,0.0117884279237596,0.400811880217594,0.0357895871123003,0.0576425194774174,0.8567259955938183,0.0144410045370474,0.0510314615551562,0.0688891247911546,0.0541065839745919,0.0031415841091483,0.0348515673589564,0.4879005449706042,0.1898063786120933,CCOC(=O)C(=O)Nc1cc(OCCOC)nc(C)n1,2,2.248102063,CCOC(=O)C(=O)Nc1cc(OCCOC)nc(C)n1
8184,0.4435222402066439,0.9398516866599232,0.0362912963439497,0.0319713528480257,0.2941765895923176,0.0565867925662102,0.1359162006607974,0.0301861744173383,0.3455761879105409,0.4688991718478191,9.134120781371808e-05,1.0,0.6952559932403728,0.3638788664391273,0.2310408233457683,0.8462617415448007,0.0216783529863488,0.5620342360793268,0.035936854582353,0.0,0.85573185295541,0.0,0.0346730490312211,0.0129087470659252,,0.0,0.1745516855532011,0.4878465116556791,0.0,O=C(O)CS(=O)(=O)O,2,1.646800648,O=C(O)CS(=O)(=O)O
11929,0.4423868267098616,0.7604070489511988,0.0184207921772006,0.2620473285433836,0.359092177262089,0.0362157852837298,0.0662982052189246,0.0225063755887819,0.3490886183845375,0.4505856510023421,0.0165091574702405,1.0,0.7634626656996788,0.3588094195381259,0.3757093675234995,0.9571519533720396,0.0169688479587171,0.4509515524815681,0.0167130619062157,0.0,0.8565542480262958,0.0406599442820899,0.035290706804808,,0.0919079575818766,0.0164595942246076,0.2040224527509359,0.4879526334886489,0.0,O=C1OC(O)C(C(Cl)Cl)=C1Cl,1,3.084476422,O=C1OC(O)C(C(Cl)Cl)=C1Cl
12048,0.5764809657305581,0.9378651504183488,0.0224509590451117,0.0212423443429083,0.4542770132178181,0.0335766908642588,0.1429066427426121,0.0377454027061166,0.3515741407281796,0.4703405178519673,0.0307410671113289,0.8725395752993086,0.7206992361708813,0.3596776468630037,0.1739324498688335,0.8269888209682982,0.006668792743928,0.4672064482148627,0.0354196224924121,0.1647642673470108,0.8541241188755239,0.01366484520812,0.0531781285288635,0.0340782291316176,0.0217606316467063,0.0031415841091483,0.1748346636801361,0.4882693774824049,0.1997577929623257,CCOP(=S)(OCC)Oc1cc(C)nc(N(C)C)n1,1,3.387873688,CCOP(=S)(OCC)Oc1cc(C)nc(N(C)C)n1
908,0.5775939692652476,0.7206557873946928,0.0284882915338783,0.2943630690997258,0.4241128023872231,0.011719501361781,0.0056411191799564,0.0345796643940408,0.3524211599115474,0.4126256616018487,0.0587881637071108,1.0,0.6010617948757927,0.3622002469401037,0.1411176794076626,0.9744230161393678,0.0,0.4093324532079756,0.0258472369389917,0.0528631719455289,0.8536020337062945,0.0126890169052664,0.0398468050511104,,0.0492522549660833,0.0024334605870882,0.0347572857934622,0.4882208671084399,0.394622640807418,COc1nc(NC(C)C)nc(NC(C)C)n1,2,2.089591016,COc1nc(NC(C)C)nc(NC(C)C)n1
3537,0.5745151494329994,0.7547893344256699,0.0130089669233357,0.1150913682621802,0.3445773226603101,0.0,0.1357580128550107,0.0044837215574965,0.3491100610914937,0.4303530822683964,9.134120781371808e-05,1.0,0.7103197528369078,0.3569287887366291,0.3095838690901394,0.8479449100957183,0.0,0.5483873169110656,0.021946444927354,0.0,0.8556671243914143,0.034062278533337,0.0192749942864607,0.0716843065406138,0.0345428495674741,0.0320859056822392,0.1745136270464024,0.4880200090619219,0.1253836035250864,O=c1[nH]sc2ccccc12,2,2.301576115,O=c1[nH]sc2ccccc12
9506,0.4423196673455332,0.7438327801194144,0.0220748629228607,0.2868929921176288,0.466116623678148,0.0479352866455109,0.0124876342771618,0.0318037532398401,0.3490993377541293,0.4013089169599324,0.0190403006249754,1.0,0.5369683939207525,0.3558940984914705,0.2026687163977088,0.9434197493943268,0.0,0.3751161337182966,0.0200283759271564,0.0,0.8565384219173819,0.0246018744816055,0.024290125981114,0.2146414476056843,0.0794975898013985,0.0104719470304945,0.0348434116697556,0.4879303710268688,0.0,COc1ccc2cc(C(C)C(=O)OCCO)ccc2c1,2,2.202722692,COc1ccc2cc(C(C)C(=O)OCCO)ccc2c1
12360,0.5732456897826548,0.7121476007628821,0.0103010748431283,0.1184294410305845,0.371413791999727,0.0,0.1356453817078589,0.0119856555769723,0.3529475963300556,0.3104487889875699,0.0264468880108134,1.0,0.6249573256403466,0.3574705809172694,0.2146884177315659,0.8493235744453239,0.0,0.61512720802261,0.0184335769831719,0.0949882747389414,0.5761610786915177,0.0125062767852494,0.0181111885396273,0.0925898439424116,0.011514283189158,0.0060459814369954,0.2040017852111639,0.5357766258606608,0.088310724433697,CC(N)CSc1ccc(Cl)cc1,2,2.526602015,CC(N)CSc1ccc(Cl)cc1
7768,0.4408225766066138,0.7412474698042509,0.0436984104990201,0.2582284684341879,0.3736773225575837,0.0748899533481506,0.0065256267560225,0.0635920614675038,0.3526212646759968,0.3816997836443933,0.045400550905383,1.0,0.5845240895729156,0.3613576850148296,0.1437221208032382,0.9698005462313184,0.0370361221506175,0.5345947047952198,0.0396472764497763,0.0,0.853480156755299,0.0187708746906008,0.0355892930342729,0.0274402204671038,0.088255949006193,0.0057002059640366,0.0347988009192192,0.4881529553852937,0.0,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,3,0.8440000000000001,OCC1OC(O)C(O)C(O)C1O
6513,0.4423051905331239,0.7281462362562263,0.0104119242265286,0.2985678070564946,0.269368765127937,0.0235816948864559,0.0660276579870603,0.013284044807376,0.3470684344446922,0.4330107473002579,9.134120781371808e-05,1.0,0.6952559932403728,0.35965709755698,0.2335038329761622,0.9612456685207444,0.0059250464290919,0.410745883154224,0.0094466694204486,0.0,0.8565198587151054,0.0,0.0172561467157786,,0.0145070877644708,0.0,0.2040017812858919,0.487950580686323,0.0,C=C(Cl)C(=O)OC,1,3.24860426,C=C(Cl)C(=O)OC
12713,0.5791927833952635,0.7551961373483462,0.040368970090461,0.3179918819394092,0.4931591787866218,0.0347723115013612,0.011485087138856,0.0408325508944216,0.3252496616553949,0.5363355803820793,0.0095658209163945,1.0,0.7046651611858753,0.3565896101794688,0.2482847348995949,0.9468227507211056,0.0117614473389553,0.4436419544321716,0.0366264973689409,0.0838023212225456,0.8590190839579647,0.0430403066210836,0.0605527661010238,0.1159626204421504,0.0516223911617855,0.0212133498705123,0.0349174394567652,0.4868437671805344,0.2903771524298191,C#CCOC(=O)Nc1nc(N2CC=CCC2)cc2nc(=O)on12,3,1.623647556,C#CCOC(=O)Nc1nc(N2CC=CCC2)cc2nc(=O)on12
12498,0.5740545773328474,0.941554581286498,0.0288643876561293,0.2355018316740381,0.5661934676741961,0.0590255832975868,0.0108086741129932,0.0496454522810974,0.3488911702122136,0.4245566235548869,0.0978045206639859,1.0,0.5312012289913224,0.357688232203172,0.166613883793778,0.9521956772667522,0.0,0.4771821792192195,0.0261884664427721,0.1046419747512018,0.8574142604807954,0.1115521752477932,0.0384467831332324,0.3095382122463716,0.2148716029980679,0.0661353139669336,0.0348740144105865,0.4878803178344589,0.0404183628514355,CC(C)C1=CC23CCC4C(C)(C(=O)N5CCOCC5)CCCC4(C)C2CC1C1C(=O)OC(=O)C13,2,2.127680389,CC(C)C1=CC23CCC4C(C)(C(=O)N5CCOCC5)CCCC4(C)C2CC1C1C(=O)OC(=O)C13
6368,0.44157716398815,0.7655291362138148,0.0135157069617371,0.1186787533428659,0.542222491671985,0.0237243870493498,0.1356853357622967,0.011754967018168,0.3489042020325001,0.3872852174509245,0.0289861846259054,1.0,0.5410864721038947,0.3566047255307975,0.3172319404231531,0.8491415102965615,0.0,0.5308759699031245,0.0304376717372173,0.1830211993906336,0.8558262219778436,0.0498388125885386,0.0258580604516714,0.4509965888449593,0.2477831249831981,0.0278354076294638,0.1745105945019978,0.4879715014725704,0.0,O=C1c2cccc(Sc3ccccc3)c2C(=O)c2c(Sc3ccccc3)cccc21,2,2.257781906,O=C1c2cccc(Sc3ccccc3)c2C(=O)c2c(Sc3ccccc3)cccc21
1692,0.5736084479510006,0.7121170288773847,0.0115204180605316,0.3610195508956907,0.3558880310832987,0.0118621935246749,0.0106848200260551,0.006034055035829,0.3417200076845444,0.3583712097547196,9.134120781371808e-05,1.0,0.5724422079529328,0.3574514805987635,0.2230701146916421,0.9510930232052632,0.0,0.5578838905439032,0.0104523984842226,0.024880933399369,0.8556432024897663,0.0063445084526332,0.0123708585076084,0.0664144256040311,0.0072535438822354,0.0069812980203296,0.034805122543609,0.4880208612588709,0.1132173422505252,C=CC(=O)Nc1ccccc1,2,2.39846262,C=CC(=O)Nc1ccccc1
10494,0.4426014318212989,0.9352048687895308,0.0208238484530572,0.264274802564291,0.395680977018218,0.0471633897729119,0.0071550264287751,0.0239635650321191,0.3468282966198409,0.3946983834162214,0.0779204664341822,1.0,0.5324292206495541,0.3607905340255312,0.1340534963092308,0.9672519322426864,0.0055595223406923,0.411276520665461,0.0188933388408972,0.0886688716211354,0.8568997302098358,0.0,0.0239626054895515,0.0186176349090376,0.011975337097903,0.0,0.0348577682805625,0.4878634933190672,0.0,CC(=O)OC(C)CC(C)(C)OC(C)=O,2,1.795,CC(=O)OC(C)CC(C)(C)OC(C)=O
4299,0.5749352164709258,0.7507525131647355,0.0293711276945307,0.2807928254489858,0.5164617100181288,0.0588828911346929,0.0110299976727277,0.0382616938131224,0.3489163671865937,0.4315687680206602,0.0482058353433089,1.0,0.5807915255085209,0.3571792019748169,0.2018030059074982,0.949675626678573,0.0117990747112911,0.3812766824638256,0.0266482283004974,0.0780649990561533,0.8566329517835977,0.0466110163391477,0.0386247759816636,0.2842153843831898,0.1543306460448015,0.0267281980338802,0.0348498043911138,0.4879069544937044,0.0497149334618928,CCOC(=O)C1C=Nc2cc(OCC3CC3)c(OCC3CC3)cc2C1=O,2,2.076040584,CCOC(=O)C1C=Nc2cc(OCC3CC3)c(OCC3CC3)cc2C1=O
1286,0.5745832538752011,0.9388906602322168,0.0184207921772006,0.2533677998326202,0.5045702891553758,0.0473072791171139,0.0110496091788161,0.0494419711590235,0.3491084845134187,0.434521871463671,0.0761617270627306,1.0,0.5092865920692908,0.3571997928700019,0.1408831848371073,0.94980126884512,0.0114845687697843,0.4207523052392801,0.0167130619062157,0.0258894014028364,0.8565253687626222,0.0089724899003046,0.0258077065489122,0.1645757566855076,0.0217606316467063,0.0291956522927966,0.0348412934709591,0.4879404157720883,0.0552111123784174,CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)C1CCCCC1,2,2.544388425,CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)C1CCCCC1
6097,0.4422708705728453,0.7069599343742214,0.0104119242265286,0.300142290371566,0.3794838233348095,0.0235816948864559,0.0069190260192438,0.0127756549743119,0.3473356638746633,0.3914269367115264,0.0868458497702233,1.0,0.4605344185908996,0.3611087223477336,0.105958613495402,0.9689321034866092,0.0,0.4099091086507236,0.0094466694204486,0.0302896683678868,0.8565172096464719,0.0,0.0120616980571215,0.0208450863828357,,0.0,0.0348392901780508,0.4879543337516585,0.0,CCCCCCCCCOC(C)=O,3,1.395139936,CCCCCCCCCOC(C)=O
3037,0.5735974353187612,0.5127524528485696,0.0084166353253231,0.3197957259964807,0.2433605308500427,0.011719501361781,0.0037200208811132,0.0266521643844036,0.6429846483398787,0.2633858035188095,9.134120781371808e-05,1.0,0.5734579813760039,0.3638842830462067,0.107887967298992,0.9825444082935212,0.0,0.4965936732590936,0.0076363571056554,0.0572634389105794,0.8532389011670914,0.0,0.013082863930992,,,0.0111071771362334,0.0347525332473144,0.488240427400759,0.2052171837680277,C1COCCN1,2,1.279262359,C1COCCN1
5743,0.4394259714688497,0.9351944699156453,0.008008867950672,0.2618508787082386,0.3515451477567154,0.0126340903972739,0.0076670814317626,0.0108867060429725,0.3524252539228321,0.2429564321468823,0.0871203979564932,1.0,0.4149321522729426,0.3604117782140938,0.0863440821421613,0.9654675730834578,0.0055595223406923,0.6735681928071078,0.0072663924857671,0.0,0.7121587575456038,0.0,0.0056468257653483,0.0307023477131375,,0.0,0.0347353678711105,0.4883122711046711,0.0,CCC(C)CCC(C)(O)CC,3,1.324378497,CCC(C)CCC(C)(O)CC
3244,0.4403842657972716,0.7286336937925868,0.00730814149132,0.0586590499948733,0.3868703017146735,0.0223844605761725,0.1356264236923704,0.0134201716986649,0.3524258177424211,0.3181419473228876,0.0205244918101572,1.0,0.5675909546430895,0.35747321888395,0.1744995067635752,0.8704132757458548,0.0083133586330172,0.5269035003771182,0.0115120058906987,0.0232060734928646,0.8535560802084577,0.0051802694592421,0.020298374258845,0.046290622749712,,0.0069812980203296,0.1650553430066789,0.4882731022590345,0.0,CCOP(OCC)c1ccccc1,2,1.857617442,CCOP(OCC)c1ccccc1
8292,0.5743380420081821,0.7511281702953325,0.010574239395079,0.1176276580244004,0.5079646300037843,0.0126340903972739,0.1356456132047951,0.0491361901759634,0.3524261671894932,0.323793506768487,0.0526750393421753,1.0,0.5494907330813953,0.3572417855140519,0.1824057539756824,0.8493039862414181,0.0,0.4809999105433078,0.018681417359602,0.050048270473507,0.7131296957807882,0.0276542397875214,0.026891122580105,0.2644421599161915,0.1042513645624048,0.0229618407032249,0.1745017008838894,0.4883120690684209,0.107269159913149,CC(O)C1Sc2ccccc2N(CCCN(C)C)C1c1ccccc1,2,2.649012183,CC(O)C1Sc2ccccc2N(CCCN(C)C)C1c1ccccc1
2220,0.9965233710179248,0.936151847317588,0.0184207921772006,0.2753937388828532,0.4738049178839912,0.0688028427721029,0.0660273964017716,0.0112589689847476,0.3472801138234899,0.4655522993399902,0.009205005846731,1.0,0.7265393225906592,0.3572456664997382,0.3111889558831978,0.9498806761346772,0.0175777531536891,0.4137967373513557,0.0167130619062157,0.0,0.9966178917414428,0.0226121039630577,0.0409801450354354,0.1854848205127425,0.0681847567205208,0.0112819549522427,0.2040017870628575,0.4131883608681035,0.0,O=C(O)c1cccc(Oc2ccc(C(F)(F)F)cc2Cl)c1,2,2.432410089,O=C(O)c1cccc(Oc2ccc(C(F)(F)F)cc2Cl)c1
10805,0.3473781968416218,0.9364975796629328,0.0,0.2412427397110531,0.4001033478792307,0.0,0.0666637599337663,6.257541731269304e-05,0.3524263062746448,0.3457051929931618,0.0112837732283332,1.0,0.5964067070658907,0.3571042193318485,0.440192012593592,0.9492490455623964,0.0075288330611496,0.6144004211613232,0.0,0.048677497658882,0.5872737177850064,0.0073260073260073,0.0336642077187763,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.2040545393103244,0.7855553824846155,0.0,ClC(Cl)(Cl)c1ccc(C(Cl)(Cl)Cl)cc1,2,1.990169522,ClC(Cl)(Cl)c1ccc(C(Cl)(Cl)Cl)cc1
10614,0.5748236916564224,0.934972835213958,0.0146281597022902,0.2637177609046522,0.4104262920115069,0.0,0.1358644973651448,0.0168848870540056,0.3490959819246334,0.3310806658895805,0.0307410671113289,1.0,0.5809255692045243,0.3586571026311676,0.1745973452754187,0.8453300646958538,0.0,0.5416882782111023,0.0247984052010559,0.0557414047738224,0.7136375384426334,0.0063445084526332,0.0257021065987945,0.0521474068576111,0.0072535438822354,0.0054076901935295,0.1745121567430571,0.5354022907260525,0.2491627812636827,CC(C)(C)CNC(=S)Nc1cccnc1,1,2.6860000000000004,CC(C)(C)CNC(=S)Nc1cccnc1
7161,0.5736065385309546,0.7121112485437507,0.0115204180605316,0.3245826159918155,0.3713391272190062,0.0118621935246749,0.0109374686588978,0.0126500513786984,0.349146196180084,0.3409974932796196,0.0197823962175663,1.0,0.5419926743607152,0.3572491894502526,0.1784560917533137,0.950057276003826,0.0,0.5503659070501868,0.0104523984842226,0.0286317194552897,0.8556416326948837,0.0063445084526332,0.0121911351839011,0.0815316340151719,0.0072535438822354,0.0069812980203296,0.0348051241156407,0.4880208538866319,0.100063921704979,CCNC(=O)Cc1ccccc1,2,2.334251578,CCNC(=O)Cc1ccccc1
10768,0.4399472569904563,0.727958413689237,0.016017735901344,0.0592215758030531,0.3203385613453064,0.0242136386471583,0.1356415146131636,0.0099559285874069,0.3530655754008465,0.3204680738606512,9.134120781371808e-05,1.0,0.653662099173727,0.3574732187440185,0.2342970672275576,0.8702032753388066,0.0083133586330172,0.6227297350689364,0.0194141628203516,0.0232060734928646,0.7113594683455104,0.0051802694592421,0.0179929158778232,0.0392661070671372,,0.0069812980203296,0.1650577801419356,0.4883427951328781,0.0,OP(O)c1ccccc1,2,2.023853456,OP(O)c1ccccc1
8277,0.9956564205475164,0.7414421851144236,0.0169639145667966,0.2892547160405745,0.492559974784315,0.0343013552196864,0.0110979658102898,0.0263808968188468,0.3526871681118969,0.3923446681301856,0.0185727532186544,1.0,0.6189280545987973,0.3572273342746874,0.214397632654141,0.9499112857749922,0.011832798694861,0.3793609932255746,0.0153912465652556,0.0816021877400204,0.9951932679249248,0.0251896231199953,0.032643360500885,0.2324839778749217,0.0841173820100242,0.0208208539499785,0.0608287826212305,0.413259552148725,0.1108172841765698,COc1ccc(C(Oc2ccccc2)C2=NCCCN2)cc1F,2,2.49742728,COc1ccc(C(Oc2ccccc2)C2=NCCCN2)cc1F
7253,0.9965228624264284,0.9361509318588956,0.0113541439854312,0.2288584994587994,0.4042359809420454,0.032587057488373,0.2091795089958793,0.0101390340728975,0.3532164314846137,0.5008722784320758,0.009205005846731,1.0,0.7859416198997943,0.3573636075880337,0.3426610577559065,0.9504323033964336,0.0119117249191058,0.5713596771452003,0.0103015391246565,0.0195670613903706,0.996616266773098,0.0485835569825011,0.0363905419227017,0.0676609755660857,0.0512502846513989,0.0148320227955123,0.5908965424733881,0.4131886735961463,0.1831618338198853,FC(F)(F)c1nc2c(Br)cccc2[nH]1,0,3.976140283,FC(F)(F)c1nc2c(Br)cccc2[nH]1
4728,0.9969813449712196,0.9664902118549042,0.024026603852016,0.2417506902726929,0.5694241298730895,0.1030763861685679,0.0111030091537897,0.0460388025113222,0.3490419657355983,0.5152189645069589,0.1597753194879893,1.0,0.5867973010230715,0.3573486272009696,0.1644166364554888,0.9505368197788564,0.0363111654253365,0.5965124566795943,0.0217991774573013,0.0280895348853616,0.9970812326842065,0.0725310766802162,0.0508989894279831,0.3146107443176008,0.1120780122089366,0.0706804762077835,0.0609034510363327,0.4130334780153498,0.0,C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CCCC(O)(C(F)(F)F)C(F)(F)F)CC(O)CC1O,0,7.117756705,C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CCCC(O)(C(F)(F)F)C(F)(F)F)CC(O)CC1O
9591,0.5740452862383896,0.765273398642979,0.0012826857222035,0.2869276337728982,0.4952820072076238,0.0,0.0122339479629066,0.0243554200583878,0.3526870848777189,0.3155413075482509,0.0578631915832049,1.0,0.4373725829439306,0.3564395085162228,0.1935077312683547,0.9461008776064412,0.0,0.5432526745075863,0.001163772202367,0.0550633054280542,0.7121029911864106,0.047580065849412,0.0071788946627287,0.3780767667743884,0.1518488467595156,0.0431009109951573,0.0175026324783691,0.5355848998118613,0.0587518964610975,CCN1CCC(=C2c3ccccc3CCc3ccccc32)C1C,2,2.70393446,CCN1CCC(=C2c3ccccc3CCc3ccccc32)C1C
10083,0.5791929573609227,0.7552036639433954,0.040368970090461,0.2859510908824484,0.5002915320692063,0.0347723115013612,0.0087098293401146,0.0408325508944216,0.3488187533504898,0.5363196192660391,0.029998971518738,1.0,0.6742939606277119,0.359278395538024,0.2012544692546657,0.9600295447456344,0.0117614473389553,0.4296315843890383,0.0366264973689409,0.0838023212225456,0.8590189692289081,0.0430403066210836,0.060584788265392,0.1166232072260761,0.061265821558775,0.0212133498705123,0.034917446357103,0.4868437597260661,0.2783168794695487,CC(C)COC(=O)Nc1nc(N2CC=CCC2)cc2nc(=O)on12,3,1.64783659,CC(C)COC(=O)Nc1nc(N2CC=CCC2)cc2nc(=O)on12
708,0.5887287085534936,0.7574472840950522,0.0347750351352956,0.2938259097596688,0.5066557701153269,0.024042987249096,0.0661112817362139,0.0169100972656708,0.3472547225510708,0.4245361202660638,0.0095658209163945,1.0,0.7831623109480259,0.3574276666081253,0.3359945058664785,0.950608922530687,0.0048868076169572,0.5243969247239635,0.0315511574863956,0.0999314986971231,0.9952016556764244,0.0502939917797207,0.0627935151009696,0.193708726149104,0.1086978422950984,0.02141732967534,0.2040193759316109,0.4852871150106751,0.209929669417191,O=C1CC(Nc2ccc([N+](=O)[O-])cc2)=NN1c1c(Cl)cc(Cl)cc1Cl,2,2.096498324,O=C1CC(Nc2ccc([N+](=O)[O-])cc2)=NN1c1c(Cl)cc(Cl)cc1Cl
3524,0.5742291854252819,0.7078827649317511,0.0116946099487321,0.3204309656905903,0.3327143809122252,0.0235816948864559,0.008233343016092,0.0385936691145792,0.3417114485973831,0.4122872297521693,9.134120781371808e-05,1.0,0.5808767303977438,0.359665359732589,0.132440557739227,0.9617404942899608,0.0,0.4156459416284592,0.0106104416228156,0.0552128314652652,0.8565195146467548,0.0,0.0187833546418727,0.0213118718430335,,0.0,0.0348392650845887,0.4879543180366299,0.123955758680977,C=CC(=O)OCCN(C)C,1,2.49788916,C=CC(=O)OCCN(C)C
1495,0.4413921316765581,0.7042646049049439,0.0067578534808685,0.2693428927890513,0.2393144360165433,0.0118621935246749,0.066076161694347,0.0177967862561117,0.341812113100523,0.3502317332131708,0.0080257011527572,1.0,0.7195255179302908,0.3626494000194948,0.2742193428049845,0.9754661772452052,0.0053372199503231,0.5373527949743763,0.0061313553995079,0.0257235867297421,0.8546098675159824,0.0,0.0167948324607754,0.0258174941318504,,0.0,0.2040105845745561,0.4880212985258176,0.0,O=CC(Cl)CCl,1,2.899581137,O=CC(Cl)CCl
7789,0.1314127570898349,0.5255079501675698,0.0,0.3109578578149728,0.211111965644261,0.0,0.0090719709288312,6.257541731269304e-05,0.6280395782412815,0.2278093077202421,0.0285147803335563,1.0,0.374577300826533,0.3594173428088086,0.1312192054314445,0.9606641858495774,0.0,0.6535694275997592,0.0,0.0,0.4559028706019313,0.0,0.0,,,0.0,0.0022437436420118,0.7892888740929558,0.0,C1=CCCC1,2,1.616,C1=CCCC1
13206,0.5956417495436328,0.7667778230546113,0.0284170312159781,0.3171937266040976,0.3775963146837248,0.0111906166149052,0.0103655278519492,0.0155837314916822,0.3490777570809175,0.4721356915325644,0.0205244918101572,1.0,0.7107149718834174,0.3576665386964908,0.240230438088236,0.9522136999650556,0.0,0.4446791797238815,0.0257825829277491,0.0,0.8572820997210651,0.0453041312915208,0.0325274027948758,,0.088255949006193,0.0129763869797601,0.0348579041053647,0.4869003841755653,0.313360021822362,Cc1n[nH]c(=O)c2noc(C)c12,2,2.218,Cc1n[nH]c(=O)c2noc(C)c12
4115,0.4401094526554632,0.511701686997529,0.00730814149132,0.3108840701597207,0.364918723312859,0.023439002723562,0.0060556291955927,0.0267777679800171,0.3524254231335832,0.2842073071385547,0.0584224106444807,1.0,0.4544039847809648,0.3619093152123216,0.0923510269255729,0.9728181329373125,0.0,0.493234218628822,0.0066306280418814,0.0578070073658518,0.8534046578083307,0.0,0.0131536755046886,,,0.0,0.0347626944214825,0.4881890766148429,0.0,CCCCOCCOCCCC,2,1.7293741580000002,CCCCOCCOCCCC
4069,0.4414208772816417,0.7385699938199495,0.0104119242265286,0.3413514459631622,0.426348185112757,0.0235816948864559,0.0113797984376816,0.0130959591914805,0.3491698373701016,0.358593916304267,9.134120781371808e-05,1.0,0.5049650571239144,0.3570205757886721,0.2441408048257795,0.9488731365343568,0.0,0.3751008614257527,0.0094466694204486,0.048677497658882,0.8556607531492123,0.0145902112202397,0.0122220203591821,0.176191604035163,0.0391923478606474,0.0130272794573251,0.0348069380552792,0.4880095167654129,0.0,COc1ccc(C(=O)c2ccccc2)cc1,3,1.451782343,COc1ccc(C(=O)c2ccccc2)cc1
12827,0.1378282066740481,0.7110508181875773,0.0,0.3560433398458459,0.3327143809122252,0.0,0.0106149044075132,6.257541731269304e-05,0.3523128843267162,0.2641944709499004,0.0409576424125007,1.0,0.374577300826533,0.3576039254550464,0.1312192054314444,0.9517947505316924,0.0,0.5970348964725769,0.0,0.0,0.5758505234355151,0.0,0.0,0.0539591394899582,0.0036267719411177,0.0,0.0026253527994931,0.7863857853916973,0.0,CC=C(C)C=CC=C(C)C,2,1.855544659,CC=C(C)C=CC=C(C)C
6714,0.5815815404611311,0.7595812283997989,0.0310338684455353,0.2951831475838737,0.4471026479315743,0.0239002950862021,0.0660273502350117,0.0050394769050991,0.34734061053788,0.4557368029115627,9.134120781371808e-05,1.0,0.7227633156218266,0.3574043421706982,0.2866023244055228,0.9507077372491248,0.0048868076169572,0.4140033901309632,0.0281568218961584,0.0265388823119662,0.9952012407946272,0.0223858127279747,0.0366363538288209,0.1337486294008018,0.0701041921780055,0.0115157840980762,0.2040017855177165,0.4852873447102196,0.1313461574872739,Nc1c([N+](=O)[O-])ccc(Oc2ccccc2)c1Cl,3,1.6182212459999998,Nc1c([N+](=O)[O-])ccc(Oc2ccccc2)c1Cl
11418,0.4408158038449072,0.7051156583909463,0.00730814149132,0.2883621511241971,0.3934154663496692,0.023439002723562,0.006998991385379,0.0207954452883005,0.3524254089219521,0.303637601807153,0.0953852346661622,1.0,0.4446878179643812,0.3610585830385759,0.0927137868084769,0.9686842220524506,0.0,0.5042907245824673,0.0066306280418814,0.0622072743309023,0.8539662567984145,0.0,0.0124028036407011,0.0274336764861999,,0.0,0.0347880746639743,0.488181772666713,0.0,CCCCCCCCCC(OC)OC,3,1.43101619,CCCCCCCCCC(OC)OC
2660,0.5751822261089219,0.9365892087322788,0.0197034778994041,0.2648210227704608,0.4979394041599257,0.0364649911756295,0.0118174998297294,0.0301176825572867,0.3490739392155127,0.3765532941589931,0.0868458497702233,1.0,0.5257399785118169,0.3565990162413249,0.1595143782001266,0.9468428145840736,0.0,0.5274657225664897,0.0178768341085828,0.0730584761863324,0.8557272483252286,0.0388496878160307,0.0252369361552494,0.1526206604654727,0.0835286088292904,0.0214938429487352,0.0348119665369094,0.4877023581808107,0.0561117814257437,CON1CC/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O,1,3.314,CON1CCC(=Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O
852,0.5741955252862925,0.7051351207926374,0.0321859102515885,0.3159772783870796,0.3345352372290951,0.0,0.0038118074332877,0.0447117989200599,0.3524258177424204,0.2299073312989817,9.134120781371808e-05,1.0,0.5015427226781682,0.3637904964852519,0.0779845055730046,0.9826656399085985,0.0,0.5461215202905124,0.0292020617445807,0.1717903167317382,0.7118603313292826,0.0,0.0241562885304332,,,0.0,0.0175098691576523,0.5355601408565615,0.4546972768639846,NCCN(CCN)CCN,1,2.774125132,NCCN(CCN)CCN
4214,0.9965237547353925,0.9361519781473576,0.0263227696510223,0.2754053879461365,0.4841115089503076,0.032587057488373,0.0111589390677102,0.0209112037520088,0.3534074613213425,0.4647233536577465,0.009205005846731,1.0,0.6955011289373527,0.3572198466910981,0.2773294507500595,0.9500137379907212,0.0116527067245972,0.6005192451395729,0.0238824733751189,0.0741006156281792,0.996617620698764,0.0276631566442409,0.050449965166594,0.1728570212230493,0.056942298091203,0.0145254234610793,0.0608763330396512,0.4131883882034816,0.2874413450673856,FC(F)(F)c1cccc(Nc2ccccc2-c2nn[nH]n2)c1,1,2.826662771,FC(F)(F)c1cccc(Nc2ccccc2-c2nn[nH]n2)c1
2376,0.609029960088187,0.938005766811992,0.0646608206813278,0.1172015316246912,0.5396941871309491,0.0599401723330797,0.1357235868139692,0.0902511378862079,0.3252419812317859,0.4447651355528325,0.0240774399697925,1.0,0.803902500216611,0.3587595325711331,0.2584482599936163,0.8492846300585731,0.0286683763719989,0.5052663339252876,0.0859287728309476,0.112270164251542,0.8560598073541235,0.135482743853075,0.0966334207167941,0.0990542891149846,0.0951749303389007,0.0988742682305698,0.1745194819481311,0.4878989849310431,0.2937704753794444,CO[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21,2,2.167831558,COC1(NC(=O)CSCC#N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC21
3967,0.5957500989598798,0.936182399518982,0.0292167303390803,0.1191746784393948,0.4010951605521682,0.0,0.1356641613722951,0.0214218032345395,0.3490267851838103,0.4453023201400666,0.0463401253038865,1.0,0.6861612622538537,0.3596165159585854,0.1761060118149965,0.8490507297174003,0.0,0.5255131296859654,0.0355956250785725,0.0236892679203112,0.8556883268745789,0.0156635251828402,0.0383180404928368,,0.0239506741958061,0.0024334605870882,0.1745026067285018,0.4880197545446666,0.3523036251157235,CSc1nnc(C(C)(C)C)c(=O)n1N,2,2.54284164,CSc1nnc(C(C)(C)C)c(=O)n1N
3580,0.4394238921100339,0.7042267289127924,0.008008867950672,0.2761781937726249,0.2393144360165433,0.0126340903972739,0.0660644881446455,0.0232831109144079,0.3524658694710767,0.2887373492037312,0.0090982735100735,1.0,0.6739850956327992,0.362697877449685,0.2048237624679208,0.976071845664945,0.0060587090966886,0.6982113732140286,0.0072663924857671,0.0514471734594843,0.7113012892531715,0.0,0.0167948324607754,0.0258174941318504,,0.0,0.2040105656329417,0.4883123195551333,0.0,OC(CCl)CCl,1,3.06914989,OC(CCl)CCl
9361,0.5752628596202658,0.9361475000208876,0.0196916011797541,0.2682272542592566,0.4013322564103876,0.0237243870493498,0.066025331076497,0.0338927552047947,0.3489134698924055,0.4219296626734748,0.0570651674121584,1.0,0.6891166827148242,0.361048744489221,0.1916006046923182,0.9687997004059272,0.0226848562259916,0.5355016600048401,0.0178660584400423,0.04921868692246,0.8558520663300542,0.0179449798006093,0.0311790700173665,,0.0512502846513989,0.0031415841091483,0.2040017833590257,0.4879713040409751,0.1840572968958515,CC1=NC(=O)N(C(C)(C)C)C(=O)C1Cl,3,1.6271189819999998,CC1=NC(=O)N(C(C)(C)C)C(=O)C1Cl
5046,0.5732462889263743,0.7396435301774181,0.0410855321760129,0.2856132725550928,0.3994233036111755,0.0497644647164967,0.0109663497234128,0.0276907997967766,0.3472933039874525,0.415069876876923,0.0184810815636996,1.0,0.6470811346507677,0.3572198243405358,0.2019533851893006,0.9498354733380122,0.0119220905913562,0.584166721178347,0.0372766293708805,0.0,0.8556559941261602,0.0161929921688284,0.0286596999553728,0.1218629925191683,0.0534730385728846,0.0052359735152472,0.0348419505615459,0.4879322050203725,0.0776668594931398,N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O,2,2.044464885,NC(Cc1ccc(O)c(O)c1)C(=O)O
3904,0.574123408320321,0.7426233017152919,0.0410855321760129,0.1184665994519431,0.5241149100841174,0.0600828644959736,0.1356453533579089,0.0579728136051471,0.3468393803041864,0.4231799067047987,0.06677845223051,1.0,0.6386776491136155,0.3572465284307191,0.1952873611368334,0.8493663607228318,0.0237825162482882,0.5060738285318278,0.0463641098399812,0.1380676611855127,0.8561771226684135,0.0294445265671178,0.0492706758667449,0.2242626616091141,0.1059619729800303,0.0268504205121292,0.1745017026759061,0.4878943908669272,0.0945155529089368,CC(=O)SCC(C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)O,3,1.73400356,CC(=O)SCC(C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)O
7849,0.4405211364067796,0.9676507041729392,0.00730814149132,0.0157044818550665,0.5044654636458347,0.0223844605761725,0.1437070573478542,0.0456099610348696,0.3513505422784265,0.3777168192790437,0.048307904424099,0.8959160185205037,0.8036750174161478,0.3589499952037684,0.2977044001980505,0.8234982337226123,0.0196286146468905,0.5259452772122253,0.0398556060415581,0.110341814996653,0.8535450768224356,0.1821257311369266,0.0735756856689393,0.059487604669143,0.0274887336643547,0.129903290430878,0.2040474040769972,0.4882536227443774,0.0,COP(=S)(OC)SC(C)CSCC1CC2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(Cl)Cl,2,2.763,COP(=S)(OC)SC(C)CSCC1CC2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl
6278,0.4394238559302439,0.7083839412921954,0.008008867950672,0.2718612317340468,0.3814911741137917,0.0126340903972739,0.0078286024531563,0.0113950958760366,0.3524210624326676,0.2451429086278958,0.0886045891416749,1.0,0.4086643104243463,0.3603260681093845,0.0876402889118182,0.965087168275938,0.0,0.6874058616210963,0.0072663924857671,0.0,0.7113017768922187,0.0,0.0057842228514477,0.0821353133628505,0.0287632497431238,0.0,0.0347353396085503,0.4883122561174478,0.0,CC(C)CC(C)CC(O)CC(C)C,3,1.270260333,CC(C)CC(C)CC(O)CC(C)C
10674,0.573247350950213,0.7402641538413625,0.0176092163344484,0.3385370241132373,0.3577124487658724,0.023439002723562,0.010700600973999,0.014436951364793,0.3524439408232812,0.3871155943412386,9.134120781371808e-05,1.0,0.6031889676445242,0.3574212708705161,0.1772298937866642,0.9508732532675582,0.0,0.376253205983723,0.0159767245559526,0.0514198157113353,0.853805782980157,0.0144410045370474,0.0183998156597209,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.0347676415932917,0.4881693287304804,0.1000498445557371,COc1ccc(N)cc1OC,2,2.352057788,COc1ccc(N)cc1OC
11586,0.5815801175569277,0.7295913683391,0.02184128743641,0.3486383301437349,0.3569589889387621,0.012180793724421,0.0106884525335617,0.0121638630810325,0.3473550055824269,0.4228773303657359,9.134120781371808e-05,1.0,0.6780302707884801,0.357427670175297,0.2152402028565341,0.9510181008500396,0.0048868076169572,0.5244180949018138,0.0198164544458612,0.1087905509611165,0.9952007679135144,0.0094099417609976,0.0242956215946223,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.0349585976879128,0.4852884245182134,0.2216987808896739,CNc1ccc([N+](=O)[O-])cc1,2,1.638212475,CNc1ccc([N+](=O)[O-])cc1
8531,0.5741225655561559,0.9423306164911376,0.0330766642253409,0.0312152928425586,0.492416301009338,0.0445509096199252,0.1359128064470631,0.0379737470060626,0.346773269396006,0.4264539638433908,0.0162303127096417,1.0,0.689283503967084,0.3572338607779463,0.2617924524254389,0.8463973414591474,0.0275497656649389,0.5317510708679263,0.0330202402974084,0.080051535166625,0.8559444837759247,0.031132085472433,0.0446706069979021,0.1761317754609496,0.0962106536458378,0.0216308618717268,0.1745499603293518,0.4879221178116952,0.1128398423468132,CN1C(C(=O)Nc2ccccc2)C(=O)c2ccccc2S1(=O)=O,3,1.643932767,CN1C(C(=O)Nc2ccccc2)C(=O)c2ccccc2S1(=O)=O
9886,0.9956564023867112,0.7498890106890453,0.0062194421900671,0.3146306138130224,0.4949494922703967,0.0225818538579053,0.0116253400272517,0.0435574378557857,0.3545089495882886,0.3746855578094081,9.134120781371808e-05,1.0,0.5850444667442493,0.3568429775076333,0.2210175457991751,0.9480937993150196,0.0,0.4132217064325132,0.0056428584256748,0.1881275385774193,0.9951926236053024,0.0384008452888707,0.0273656219412313,0.2946489800922922,0.0940485987990575,0.0221647215388346,0.0608287806444281,0.4132595830376721,0.1186447832879789,CN1CCN(C2=Cc3ccccc3Oc3ccc(F)cc32)CC1,2,2.681650017,CN1CCN(C2=Cc3ccccc3Oc3ccc(F)cc32)CC1
443,0.4428127414277245,0.9378589734479306,0.0177200657178487,0.0307412515779305,0.3830417146224131,0.0448711045117825,0.135730464835501,0.0134201716986649,0.3515740012816987,0.5699222511047832,0.0205244918101572,0.839063669090139,0.7546137348573534,0.3607258308688418,0.2114865432441727,0.8698221531142355,0.007764696462892,0.468004932908333,0.0196009410750525,0.0,0.8550528509500339,0.0,0.0438705241877836,0.0132441881906793,,0.0,0.2040149869039916,0.4881071157206028,0.0,CCOP(=O)(OC=C(Cl)Cl)OCC,0,4.99831166,CCOP(=O)(OC=C(Cl)Cl)OCC
764,0.4426420055670004,0.7270327645327168,0.0288327164037292,0.2861349944079887,0.4299945311544529,0.0597974801701858,0.0061786700528742,0.0368212549900351,0.3488740032154587,0.4369288273592762,0.0769038226553214,1.0,0.5335056324327825,0.3618987238258537,0.1320232985523879,0.9723476580648192,0.0179088019548725,0.410222325210826,0.0261597313266643,0.0,0.856833086441298,0.0,0.0305167726700648,0.0762910676215782,0.0239506741958061,0.0,0.0348607553673813,0.4878635057765682,0.0,CCCCOC(=O)CC(O)C(=O)OCCCC,3,1.4047427419999998,CCCCOC(=O)CC(O)C(=O)OCCCC
9164,0.5742473498437197,0.7286718884014969,0.0185831073457511,0.2832795917905913,0.4368460807199833,0.0252681807945478,0.0106851507915777,0.0612692333277024,0.3526110815986291,0.3069354809266821,0.0090982735100735,1.0,0.5708904211081359,0.3574511392118876,0.1566327979698086,0.9510923834491009,0.0060587090966886,0.4758840234416917,0.0168603293762683,0.1680395306758176,0.7129242573041852,0.0145902112202397,0.0262253364859692,0.0918161156091961,0.0024178479607451,0.0178640646069215,0.0347452203575942,0.4882590152122926,0.1638896052232326,OCC(O)CN1CCN(c2ccccc2)CC1,2,2.498430026,OCC(O)CN1CCN(c2ccccc2)CC1
2003,0.5747420605567883,0.7442932959536143,0.0249688236109186,0.3153596050124079,0.4159087823172391,0.0227906934468565,0.0110042678657649,0.0109470005455328,0.3488261037523261,0.5026396774375785,0.0292568759261472,1.0,0.6197311679093069,0.3571646859893264,0.2267495207189824,0.9496216913736932,0.0057133850297982,0.4265206467357516,0.0226540471615092,0.0524282837148027,0.8580519866209209,0.035789035019751,0.0252152985878814,0.1308976437904095,0.0610292439899824,0.0139159482636618,0.034886158217168,0.4877628289074386,0.0845255425490103,CCCC(=O)c1ccc2[nH]c(=O)oc2c1,2,1.768136825,CCCC(=O)c1ccc2[nH]c(=O)oc2c1
11258,0.5741885590802942,0.9380052255167908,0.0586947485104614,0.1140209247975009,0.5276997576847089,0.0835218672195356,0.1358804945485542,0.0652158685935097,0.346839320775981,0.4647843219858959,0.0259431500092148,1.0,0.7554662031621687,0.358755555661969,0.2492273681332731,0.8450310570249365,0.034716438681156,0.4339218280548401,0.0724843303819974,0.1019882870064706,0.8567922309217857,0.1281567365270677,0.0752237628450717,0.1345887053652235,0.1089486740464655,0.1073276608815275,0.1745175811335828,0.4878631355877769,0.1337686696995901,COC1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CSC21,3,1.630895481,COC1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CSC21
585,0.5769770326631611,0.9368645017039742,0.0107009244046794,0.2591277647006478,0.51388322880426,0.0,0.0126084521110185,0.0248638098914518,0.3254011348988166,0.3381394622441068,0.0758871788764607,1.0,0.4590327362956648,0.3558345550081567,0.1794195330128242,0.9431449714261344,0.0053748415262029,0.5034955730474419,0.0097088773549325,0.0,0.7231024504401546,0.02720462478391,0.0131533054978499,0.2335882416752579,0.0349164124699611,0.0284891197810459,0.017782976086702,0.5348755712079847,0.0952255970069114,CC(C)=CCC(C#N)(CCN1CCCCC1)c1cccc2ccccc12,1,2.937665808,CC(C)=CCC(C#N)(CCN1CCCCC1)c1cccc2ccccc12
2074,0.9956563470127152,0.7609733035392104,0.0190581761317524,0.22899482910761,0.4652126737589469,0.0225818538579053,0.2091795565881491,0.0051008047451051,0.3543527364923946,0.3857093272824332,0.0193148488112453,1.0,0.8038079196734175,0.3572285635142409,0.310497235230309,0.9496503374262334,0.011832798694861,0.391817728415807,0.0172913561178858,0.0929882962121659,0.995192962774246,0.0336647883553467,0.042634347497163,0.1260931412058799,0.1444158194941497,0.0085902537228937,0.5908965433625283,0.4132596079395234,0.1175046918269214,CC(Oc1cc(Br)cnc1N)c1c(Cl)ccc(F)c1Cl,2,2.14034329,CC(Oc1cc(Br)cnc1N)c1c(Cl)ccc(F)c1Cl
3088,0.6027264691520677,0.9410235875048244,0.0844751479641322,0.0322091292511442,0.5929121248394643,0.0692208829634841,0.1359168580976045,0.0295328129185959,0.3454897055290537,0.4589865722817551,0.0379647779658519,1.0,0.689744563273053,0.3565251749217611,0.2494876340576663,0.8461918984694466,0.0208273397462149,0.531636657467432,0.0796537418509006,0.0,0.8557423751470313,0.0577715236704488,0.0801931190260481,0.3572196262313789,0.2517703477607709,0.0196349006821772,0.1745517029519553,0.4878461628857182,0.1793167547446193,Cc1cc(-c2ccc(N=Nc3c(N)c(C)cc(S(=O)(=O)O)c3N)c(C)c2)ccc1N=Nc1ccc(O)c(C(=O)O)c1,3,1.924959278,Cc1cc(-c2ccc(N=Nc3c(N)c(C)cc(S(=O)(=O)O)c3N)c(C)c2)ccc1N=Nc1ccc(O)c(C(=O)O)c1
11701,0.5769510122625137,0.7464465070386608,0.0315247728577366,0.3323981570278936,0.4287649758362818,0.0109284999221816,0.0089218067193815,0.0202154927284824,0.627601904918338,0.3859171823231453,0.0097486974477096,1.0,0.6661728820013805,0.3591569325965227,0.2544264068576871,0.959393925584466,0.0,0.3680778463690088,0.0286022161958297,0.0,0.8551869074922337,0.0369028117224083,0.040658910046522,0.0948137627918283,0.0391923478606474,0.0155098816087238,0.0348071177556366,0.4880128166792624,0.3999639671811705,c1coc(CNc2[nH]cnc3ncnc2-3)c1,3,1.457813292,c1coc(CNc2[nH]cnc3ncnc2-3)c1
11025,0.4421564273882465,0.9378585067497832,0.0140659949721886,0.0293719102486536,0.383224736906173,0.0336788742236962,0.1357855863311571,0.0374811769224047,0.3515976185656612,0.4238492549539813,9.134120781371808e-05,0.8603455212818522,0.7490840611443501,0.3640721600653475,0.2120053099452337,0.8683021718278644,0.0075394442534882,0.5297886012980055,0.0162856270541118,0.0771707601892265,0.8545977652418923,0.0,0.0434165905452291,,,0.0,0.2040193640436862,0.4881261777387188,0.0,O=P(CCCl)(OCCCl)OCCCl,2,2.486063205,O=P(CCCl)(OCCCl)OCCCl
3940,0.5736098451768779,0.7461045849114487,0.0323442665135889,0.335253741195736,0.4897383559656089,0.0590255832975868,0.0110646785279105,0.0181026178684754,0.3468283150575723,0.4364669350677922,0.0205244918101572,1.0,0.6124312980208882,0.3572542453026999,0.2452560719104689,0.950013427250314,0.0118500928581839,0.4447901555405271,0.0293457373251198,0.0854602701351428,0.8570284161357965,0.0197704806794818,0.0371635501367427,0.1991926219969349,0.0787631117943359,0.012091962873991,0.0348640542205383,0.4878635348793947,0.0537494467412768,CC(=O)Nc1ccc(OC(=O)c2ccccc2OC(C)=O)cc1,2,1.951904826,CC(=O)Nc1ccc(OC(=O)c2ccccc2OC(C)=O)cc1
8790,0.5886715900359369,0.7431837829460549,0.0223757398206615,0.2713253610070741,0.4154975432506111,0.0118621935246749,0.0660253665240855,0.0235257764029478,0.3489163229610704,0.3987887916226514,0.0080257011527572,1.0,0.712742524374197,0.3574514772136308,0.2823775523937373,0.951093060874044,0.0112006014449907,0.5417814200775249,0.0203013595301808,0.0,0.8556533229019464,0.0226520656457604,0.0316654499401216,0.0945415927769249,0.0456588129002588,0.0106088868825269,0.2040017837063956,0.4880207042604269,0.2504154268614472,N=C1C=NN(c2ccccc2)C(=O)C1Cl,2,2.0294817590000003,N=C1C=NN(c2ccccc2)C(=O)C1Cl
8714,0.4422977583409069,0.7069577347932752,0.0140659949721886,0.322130687126221,0.2911396765264202,0.0353011962482369,0.0040585293883284,0.0266416410887282,0.347337652507924,0.3919539403152973,0.0103079165089854,1.0,0.5515058630102694,0.3635590500023802,0.1274045559171363,0.9801431919304698,0.0,0.4128804937713535,0.0127619834413893,0.061393305533338,0.8565319101113198,0.0,0.0181225712040949,0.0105399478433887,,0.0,0.0348414430563349,0.4879384409188536,0.0,COCCOC(C)=O,2,1.676517181,COCCOC(C)=O
538,0.4429409047903037,0.7091203126603703,0.0312357726795858,0.2831949698638211,0.4079868042856711,0.0707450846593678,0.0050966165144497,0.0376934242552464,0.3468281064868621,0.4066698822352781,0.0397479994135888,1.0,0.5850532509347987,0.3626708888347882,0.1679611134983343,0.9762827994993568,0.0238338483839645,0.4136847593356271,0.0283400082613458,0.0908690051036606,0.8571627295794211,0.0,0.0363967834569857,0.0466574788514509,0.0233258526649072,0.0,0.0348765907193793,0.4878629933268934,0.0,CC(=O)OCC(COC(C)=O)OC(C)=O,2,1.695412021,CC(=O)OCC(COC(C)=O)OC(C)=O
1510,0.5760725979619632,0.9363752194705072,0.0237217680476652,0.118438211743151,0.3994997324667163,0.0355504021401366,0.1356451982698461,0.0366014351417766,0.3490166330145292,0.4818570309202475,0.0287893285198262,1.0,0.7034897919970383,0.3611793072641219,0.1731002885716553,0.8493781185909465,0.0116075846498494,0.5028768458484676,0.0306100824338643,0.0559991900119529,0.8568577021179253,0.0171752618554188,0.0383814797665669,0.0140969758704467,0.0048356959214902,0.0136034582332398,0.1745016958084395,0.4876695408716225,0.1720371265664554,CNC(=O)ON=C1SCCOC1(C)C,0,5.560858715,CNC(=O)ON=C1SCCOC1(C)C
9519,0.4403443145071268,0.7403022765917885,0.0109622122369801,0.269986969221397,0.4541278443772457,0.035158504085343,0.1358647371914626,0.0257129636181543,0.3491063599445975,0.3833378575758525,0.029998971518738,1.0,0.562880493468298,0.3570605742286559,0.1874071405748521,0.8452623364602637,0.0,0.3778743137324555,0.0214723155115748,0.0,0.8539632200280396,0.0126890169052664,0.0251725191611905,0.1454465910406849,0.0305022958324329,0.0052359735152472,0.1745121587697068,0.4881758034545245,0.0,CCCOc1ccc(C=CC(=S)OCC)cc1OC,2,2.4434395980000003,CCCOc1ccc(C=CC(=S)OCC)cc1OC
11756,0.4400883852737156,0.9580123761655122,0.011662938696332,0.2391824984774777,0.4957551119353116,0.0243535917590549,0.0118613911456351,0.0180738940167127,0.3253919092399731,0.3351332013917333,0.0841520155861297,1.0,0.4665908576817582,0.3564395122804737,0.1801244996768451,0.9460792279912248,0.0055595223406923,0.3750883002009721,0.0105817065067078,0.0236892679203112,0.8535879277805393,0.0921928381792755,0.012176476814284,0.2762330621522354,0.0962106536458378,0.0755397184366632,0.034760741626717,0.4881987368366259,0.0,C#CC1(O)CCC2C3CCc4cc(OC)ccc4C3CCC21C,3,1.491973478,C#CC1(O)CCC2C3CCc4cc(OC)ccc4C3CCC21C
10125,0.3445418832030218,0.747664463779446,0.0,0.2851989913816627,0.4265827042087831,0.0,0.0660246212970998,6.257541731269304e-05,0.3526846916019603,0.302937429226827,0.0277167561625098,1.0,0.457228164966759,0.3568612832865092,0.2275524619209406,0.948150927807388,0.0,0.5883469998114301,0.0,0.0516129881325786,0.593523977194064,0.0145902112202397,0.0057742948811768,0.1912775317242737,0.0575264994862477,0.0130272794573251,0.2040017834693563,0.7851934248297465,0.0,CC(c1ccccc1)c1ccccc1CCl,2,1.691021266,CC(c1ccccc1)c1ccccc1CCl
9269,0.577246172800655,0.7754193105710491,0.0312318137730358,0.3050689536080743,0.4834096864438817,0.0118621935246749,0.0077982187051409,0.0247974386794916,0.347199775759249,0.4712193820929901,0.0777371231242726,1.0,0.6265854615339616,0.3598597455773962,0.1728236187576214,0.9633684876685624,0.0,0.4704156867693935,0.0283364163718323,0.116184826733756,0.8560653925900226,0.0456166007070487,0.0461514913670525,0.1210264314051533,0.0493298802828691,0.0131150648603252,0.0348251106487741,0.4879698944898906,0.2451471149463951,CCCn1cnc2c1c(=O)n(CCCCC(C)=O)c(=O)n2C,2,2.513112713,CCCn1cnc2c1c(=O)n(CCCCC(C)=O)c(=O)n2C
11496,0.5742221419254319,0.7279110428890764,0.002565371444407,0.1156717732155485,0.4991892233755203,0.0,0.1361123910681242,0.0503084130008124,0.3488892005834381,0.2964903584279047,0.1167534800811477,1.0,0.5346494442979377,0.3618796707132763,0.1439851928283552,0.8432238702979166,0.0,0.4895529242871552,0.043555252240441,0.1145268778211588,0.7129995700143399,0.0,0.0395633351612387,0.0797431732301637,0.0036267719411177,0.0,0.1745448837280213,0.5355376881908552,0.1093479830928576,CCCCN(CCCC)C(=S)SCSC(=S)N(CCCC)CCCC,3,1.626086415,CCCCN(CCCC)C(=S)SCSC(=S)N(CCCC)CCCC
3711,0.3448946408524864,0.7197739730351053,0.0,0.2918257805741579,0.3399732104156007,0.0,0.0661074792621428,6.257541731269304e-05,0.3526515270676336,0.3235940615393736,0.0087677967453481,1.0,0.5867932511380751,0.3572714091976934,0.3494076910865941,0.9498837133729352,0.0,0.6162133343242538,0.0,0.0696691880773852,0.5810791864816002,0.0161929921688284,0.0173946149495199,0.0980087419456864,0.0217606316467063,0.0052359735152472,0.2040193566546594,0.7857679462053653,0.0,ClCc1cc(Cl)cc(Cl)c1,2,2.257669688,ClCc1cc(Cl)cc(Cl)c1
1164,0.5737725287842312,0.7404215126472522,0.0359547892871988,0.2855412732422954,0.5033705293331374,0.0488498756810038,0.0112150550218554,0.0367774599975316,0.3417638778601893,0.3944997726512296,0.0377045891671313,1.0,0.5914513727453099,0.3572132196202766,0.1881562595670858,0.949875223261008,0.0060587090966886,0.3750762114289456,0.0326215405614123,0.0550633054280542,0.8546388931989922,0.0240253841266042,0.0369316393176373,0.2363834025849963,0.0704889798418649,0.0112819549522427,0.0348108318950083,0.4880005609009468,0.0989824168529484,COc1ccc(CC(C)NCC(O)c2ccc(O)c(NC=O)c2)cc1,2,2.041532676,COc1ccc(CC(C)NCC(O)c2ccc(O)c(NC=O)c2)cc1
2520,0.4428118860183971,0.9378633321930344,0.0177200657178487,0.0307406753441935,0.3966160333064931,0.0448711045117825,0.135748664673712,0.0197440351815832,0.3515998762063367,0.5699725718291275,0.0307410671113289,0.8450878802851697,0.6548331274694202,0.3598074008026629,0.154728306650041,0.8489886724937376,0.007764696462892,0.4639917407320326,0.0286884215441532,0.0236589141987518,0.855108912642936,0.0,0.0388130833620969,0.0153685190040308,,0.0,0.1745026144397403,0.4881071020410663,0.0,CCOP(=O)(OCC)O/C(C)=C/SC,0,5.205,CCOP(=O)(OCC)OC(C)=CSC
6811,0.5760648167347735,0.7527860192918057,0.0133098438211365,0.3103029763033251,0.4773328915861351,0.0119687072536806,0.0117284048732076,0.0262556130007581,0.3527077853583654,0.3352028525496447,0.0190403006249754,1.0,0.5337932938858592,0.3568723910346738,0.2036077098647008,0.9482683445374824,0.0,0.4652345439466827,0.0120759325443149,0.0773092171141717,0.8543195060981075,0.0216396650564988,0.0197023994293709,0.2670760770746522,0.0847490548143754,0.012091962873991,0.0347745439497243,0.4877343885015315,0.116593605613627,CNCCON=C1c2ccccc2CCc2ccccc21,2,2.513234639,CNCCON=C1c2ccccc2CCc2ccccc21
7850,0.1351033599544042,0.7348316794124501,0.0,0.257590015365879,0.3940338757159771,0.0,0.0099595711884096,6.257541731269304e-05,0.6263602771246842,0.2577921999045192,0.0474637397507181,1.0,0.3823380776187575,0.3587683010038187,0.1559109913997267,0.9574897184298108,0.0,0.6427022127525139,0.0,0.0,0.4621895676957482,0.0597387257102545,0.0,0.1983051799437944,0.0512502846513989,0.0829235136975793,0.0024632711796002,0.788249827054611,0.0,C1=CCC(C2CC3C=CC2C3)CC1,2,1.659,C1=CCC(C2CC3C=CC2C3)CC1
7514,0.5732446203173815,0.7042267289127924,0.0183099427938003,0.278890372966121,0.2393144360165433,0.0126340903972739,0.0660242891397648,0.0239550997380916,0.3524658694710766,0.2825018534536095,0.0090982735100735,1.0,0.6832830921418956,0.3626548289277136,0.1320747961856385,0.9761914839623066,0.0060587090966886,0.6981486523439049,0.0166124889998383,0.0543553061850318,0.711301351740319,0.0,0.0167948324607754,0.0258174941318504,,0.0,0.2040017797725359,0.4883122665542342,0.1753080129333099,NCC(O)CCl,1,3.3406661630000003,NCC(O)CCl
9907,0.4399756272114472,0.9363618602763446,0.011662938696332,0.251624140977273,0.4937016798414522,0.0243535917590549,0.0113782673849933,0.0108867060429725,0.3525771520888307,0.3645561542498515,0.1148017414896449,1.0,0.4568434439366097,0.3569786116768665,0.1558015835338832,0.9486549319206316,0.0,0.3826118948782674,0.0105817065067078,0.0761175516351139,0.8539568265065091,0.043263735153473,0.0127593399620026,0.2357646377635558,0.1298698159278837,0.0187088254869856,0.0347569148895354,0.4882142033774838,0.0,CCCCCc1cc(O)c2c(c1)OC(C)(C)C1CC=C(C)CC21,2,2.563079388,CCCCCc1cc(O)c2c(c1)OC(C)(C)C1CC=C(C)CC21
2462,0.3445452877799495,0.704331644109845,0.0,0.2705203218463229,0.2469459154093756,0.0,0.0660252283498108,0.0054981931034343,0.3548457667027517,0.2599456894340364,0.026974660569919,1.0,0.5049266387897957,0.3594161203219292,0.1927072203532637,0.9605893331109632,0.0,0.6627313900000062,0.0,0.0,0.4588284164608806,0.0,0.0057502031908565,0.0365114503477506,,0.0237481436445683,0.2040017800902352,0.7892663154987773,0.0,ClC1C=CCC1,1,2.506,ClC1C=CCC1
3070,0.574714964726432,0.7364107430799258,0.0155149547694926,0.2849721244832805,0.4813582340335717,0.0235816948864559,0.0112719876188389,0.0111350861614283,0.3490958241658564,0.401457047653275,0.0586969588307506,1.0,0.5228749104903299,0.3570219656679315,0.1877331137391855,0.9489441029444547,0.0,0.4182096394431619,0.0140766150033224,0.0271096853185327,0.8565213648763731,0.0157544502136308,0.019217005372801,0.2008092652384334,0.0600841671885314,0.011453671630525,0.0348393254798668,0.4879541448864496,0.057367552676305,CC(C)Cc1ccc(C(C)C(=O)OCc2ccccn2)cc1,2,2.314975551,CC(C)Cc1ccc(C(C)C(=O)OCc2ccccn2)cc1
565,0.5890703797557941,0.7398170266589907,0.0199568479186048,0.2751633371665954,0.3721070891315391,0.0,0.1355729506190672,0.0052864772844416,0.3525857129135071,0.3202780040696922,0.0103079165089854,1.0,0.630833471108872,0.3572043521946281,0.2058343571090873,0.8507811262978774,0.0,0.5588838702366601,0.0320432463497422,0.0,0.7173458299252845,0.0125062767852494,0.0241599811394178,0.064841172515822,0.0239506741958061,0.0060459814369954,0.1744982652482143,0.529970806334551,0.2887129444407247,Cc1ccccc1/N=C(\S)NN,1,2.957281564,Cc1ccccc1N=C(S)NN
6044,0.5740552002322901,0.756969990006088,0.0116946099487321,0.2921868164561739,0.435324608295674,0.0235816948864559,0.0660245350116671,0.0324600450123004,0.3490234432168895,0.3626147009927438,0.0205244918101572,1.0,0.6052389467210577,0.356994963296652,0.1829786150828297,0.9488612887702896,0.0,0.4903642915563732,0.0106104416228156,0.0846162900201099,0.8556624859588767,0.0154168328399009,0.0249717810224151,0.1194424403234233,0.0479013483916122,0.0052359735152472,0.2040017840324582,0.4880091435156893,0.0809724870909178,COCCN(C(=O)CCl)c1c(C)cccc1C,2,2.203687169,COCCN(C(=O)CCl)c1c(C)cccc1C
8075,0.5736029677881678,0.7524440429087879,0.0355470219125477,0.2944474177326417,0.474352733715354,0.0497644647164967,0.0660692947496938,0.0215831932869713,0.3472826912175328,0.4040407281269652,0.0095658209163945,1.0,0.7141335785921427,0.3572089732561295,0.2876967976129057,0.9498668271599084,0.0059250464290919,0.5812182558779151,0.032251575941524,0.0779586980233016,0.8556550561346384,0.0325465321618901,0.041663565660024,0.2078403226371137,0.1256416103836238,0.0097704595929938,0.2040105793629032,0.4879320369606137,0.0615327915638963,O=C(O)Cc1cc(O)ccc1Nc1c(Cl)cc(O)cc1Cl,2,2.516073732,O=C(O)Cc1cc(O)ccc1Nc1c(Cl)cc(O)cc1Cl
9865,0.5748649925458829,0.9378833343283814,0.0233140006730141,0.0242824023012798,0.5043222833658667,0.0351207343328839,0.1391550900133049,0.024697681564945,0.3513571010109529,0.4520997721921266,0.1618995918462795,0.8594650624859983,0.551725938889074,0.3608982623643234,0.1192382769640916,0.8417351405270125,0.0066715834648809,0.5451016531971559,0.0337637614266984,0.0591931720508128,0.8541556948334423,0.0,0.0377113426433161,0.0303714376059328,,0.0,0.1745780115998371,0.4881192806630628,0.0473203965698902,CCCCCCCCCCCCCCCCC/C(O)=N/P(=O)(OC)SC,1,3.212295232,CCCCCCCCCCCCCCCCCC(O)=NP(=O)(OC)SC
9263,0.4404329617343419,0.9378590293690228,0.0164373799956452,0.0157229690604178,0.4080126493671032,0.0336484466498584,0.1437066238573342,0.0354688993875776,0.3516032023393896,0.3764908406548409,0.0307410671113289,0.90072203583205,0.6733870960084558,0.3637467136978564,0.1683421653445885,0.823500175860039,0.0167443155356305,0.2608997222810301,0.0390510227905389,0.0251673370741379,0.9948838967329076,0.0,0.0452884216270667,,,0.0,0.1749165934083099,0.4882308741205444,0.0,CCOP(=S)(OCC)SCC[S+]([O-])CC,0,4.918946513,CCOP(=S)(OCC)SCC[S+]([O-])CC
2483,0.5766150421037068,0.526357457178184,0.0258041528929709,0.4466162058284624,0.2363822512865371,0.0257665925783471,0.0037986191920336,0.0231549372985444,0.3522804867919079,0.3423553937223494,9.134120781371808e-05,1.0,0.7489421799257624,0.3634943455606616,0.1815097626795778,0.9817550857989038,0.0,0.6455664155496398,0.0234119358488532,0.0,0.7278650428364539,0.0,0.0234538631284086,,,0.0,0.0347716261277885,0.4876592417148605,0.3826025007612726,O/N=C/C=N/O,1,2.869,ON=CC=NO
7031,0.4428115182061296,0.9378584166947146,0.0177200657178487,0.0307414538156584,0.3688458970763796,0.0448711045117825,0.1357304437740688,0.0134201716986649,0.3516001199272898,0.5698031375159888,0.0205244918101572,0.8441586080327521,0.7064586561646279,0.3607341872151799,0.1781805351615208,0.8698221797674487,0.007764696462892,0.465938922836267,0.0196009410750525,0.024215163854356,0.8550520725778952,0.0,0.038267195315072,,,0.0,0.2040017845146376,0.4881071365514882,0.0,CCOP(=O)(OC=CCl)OCC,0,4.48650132,CCOP(=O)(OC=CCl)OCC
9324,0.5818423315865122,0.7572220472583944,0.0512163740374908,0.3223495438486399,0.424848565359897,0.036223780973517,0.0111997503517201,0.0159878580114019,0.346850842070009,0.4763054866380726,0.0103079165089854,1.0,0.7459190277032359,0.3569847524005008,0.2610754562991542,0.9488194323765364,0.0269274320848353,0.5244412313423872,0.0464682746358721,0.0508776311414073,0.9953575363327104,0.0133433494875158,0.0474626188965941,0.0732731466857112,0.0790736641433735,0.0045344860777466,0.0349796310546851,0.4852275402293253,0.2244119713613493,Cc1c(C(N)=O)cc([N+](=O)[O-])cc1[N+](=O)[O-],2,2.57433999,Cc1c(C(N)=O)cc([N+](=O)[O-])cc1[N+](=O)[O-]
8710,0.3445564660001114,0.7537273231390108,0.0,0.2962281037177589,0.3607578458841398,0.0,0.0660273046110339,6.257541731269304e-05,0.3548302623535325,0.3350535742770302,9.134120781371808e-05,1.0,0.4803464095786558,0.3559681810119041,0.2971264804966884,0.9437145374649744,0.0,0.5703289698458296,0.0,0.0455362232165648,0.6021482429118655,0.023850946298045,0.0059021263312494,0.1307316038130467,0.0345428495674741,0.0112819549522427,0.2040017825548437,0.7837431517023323,0.0,Clc1cccc2ccccc12,2,2.023650565,Clc1cccc2ccccc12
7842,0.5736081724399924,0.7078499284116955,0.0151744888061917,0.3458002904073699,0.2920513742951754,0.0235816948864559,0.0082326785276873,0.0200253249683341,0.3417163412391122,0.3575475269315448,9.134120781371808e-05,1.0,0.6268826664308753,0.3596581127083442,0.1457362512430959,0.961758707474504,0.0,0.5109010367733684,0.0137677125051633,0.0311036371654511,0.8556542504016125,0.0,0.0182384820794057,0.0182557251738753,,0.0,0.0348070111639118,0.4880093109109343,0.1506976248503435,C=CC(=O)NCOC,1,2.842,C=CC(=O)NCOC
3909,0.5732470315007963,0.7438830853392446,0.0103010748431283,0.3294027887585731,0.3403729217590939,0.0,0.0114358354907527,6.257541731269304e-05,0.3543192997032316,0.3026109481584085,0.0307410671113289,1.0,0.4643473538548384,0.3567929887668282,0.1566176318341345,0.9478679698615334,0.0,0.5780644181662696,0.0093460965140712,0.024880933399369,0.596196309774847,0.0195360195360195,0.0057994965409037,0.0730229006955013,0.0479013483916122,0.0045344860777466,0.0174252487235791,0.5357765561406963,0.1091647535592561,Cc1cc(C)c(N)cc1C,2,1.930979546,Cc1cc(C)c(N)cc1C
5344,0.4394283040588131,0.746467065158838,0.008008867950672,0.2980276091270841,0.4032480799119985,0.0126340903972739,0.066027316489019,0.0052246875684245,0.3544960596596802,0.3501870536616439,9.134120781371808e-05,1.0,0.5505208826029978,0.3566925617901074,0.282251377783606,0.9472589266758296,0.0,0.6008795068805514,0.0072663924857671,0.0463115495032625,0.7122074226699209,0.020597102299143,0.0117561410052249,0.1675973687625029,0.0479013483916122,0.0122172715355769,0.204001783766201,0.4883122034146419,0.0,Oc1ccc(Cl)cc1-c1ccccc1,2,1.766956437,Oc1ccc(Cl)cc1-c1ccccc1
465,0.602734749271914,0.9414269892317162,0.1064431204101427,0.0320192611725102,0.6431233333925092,0.1131735851324204,0.1359585716989808,0.0486785063401306,0.3449566433368248,0.4716145213148105,0.0247553382180313,1.0,0.725243894297515,0.3559451356102794,0.2814788480175283,0.8461018567755939,0.0584951845903338,0.5370617961903368,0.1025951401734881,0.1520593136514808,0.8561228216152018,0.0694127715978905,0.1191448286509046,0.5159887709547745,0.2968316453559813,0.0313531867606905,0.1745611053752433,0.4878236837961015,0.1655463601639099,CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(NC(=O)Nc4ccc5c(O)c(N=Nc6ccccc6)c(S(=O)(=O)O)cc5c4)ccc3c2O)cc1,3,2.011301975,CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(NC(=O)Nc4ccc5c(O)c(N=Nc6ccccc6)c(S(=O)(=O)O)cc5c4)ccc3c2O)cc1
10962,0.5772639287483481,0.7753429136964561,0.0244739602921672,0.1142313498498178,0.4599902606230936,0.0,0.1357757618204551,0.0352140351206364,0.3488937136398104,0.4711618153150613,0.0165097919727619,1.0,0.7452184909849395,0.359860542004683,0.2326778941089599,0.8479797755542374,0.0,0.470430059104542,0.040380021910526,0.1406300994791955,0.855915647111239,0.0509743721114812,0.0534376117094114,0.0725010987164638,0.0599266313583953,0.0797581276777262,0.1745148555027978,0.4879707581938228,0.280862658970829,Cn1c(=O)c2c(ncn2CC2SCCS2)n(C)c1=O,2,2.211152562,Cn1c(=O)c2c(ncn2CC2SCCS2)n(C)c1=O
4148,0.575202128076427,0.7329433131966483,0.0307409093608345,0.2850772640502623,0.5418843083450934,0.0369876821563288,0.0112026323744159,0.0665143202667504,0.3524254008857816,0.3682081168974766,0.0586052871757957,1.0,0.5538154761243165,0.3572351984334086,0.1683294038487905,0.9499606863192606,0.0059970441622643,0.3813874426500948,0.027891022072161,0.1096917226253821,0.8536005234413224,0.0155408083777263,0.0388719892204095,0.2702989276464977,0.0673610030641441,0.0130272794573251,0.034762773913214,0.4882072899414656,0.1232859811394427,CCC/N=C(\O)C(Cc1ccc(OCCN(CC)CC)cc1)/N=C(\O)c1ccccc1,2,2.753912803,CCCN=C(O)C(Cc1ccc(OCCN(CC)CC)cc1)N=C(O)c1ccccc1
1659,0.4415807104052469,0.7655835056584825,0.0135157069617371,0.2871941253414094,0.3749174590089806,0.0237243870493498,0.0663184074922964,0.011754967018168,0.3489151485268366,0.4231514013052125,9.134120781371808e-05,1.0,0.5686047385017108,0.3590978283760672,0.5518016641532395,0.9583090824161336,0.0159388978303315,0.5408654380813049,0.0122627107990158,0.0,0.8558304378587496,0.0533733979500635,0.0345443971226196,,0.1360111978789613,0.0243793248931153,0.2040305063962662,0.4879716162197977,0.0,O=C1C(Cl)=C(Cl)C(=O)C1=C(Cl)Cl,2,2.028988303,O=C1C(Cl)=C(Cl)C(=O)C1=C(Cl)Cl
6858,0.6089655644693261,0.7638898452750902,0.0432114649933688,0.310540492723626,0.5876069622202006,0.011719501361781,0.0119787619232324,0.0804429895246771,0.3527049181066715,0.3748085611428601,0.038731355634728,1.0,0.5864661183255374,0.3565303674228816,0.2094905101595365,0.946556629108538,0.0,0.4897007432557839,0.0392054740396185,0.2178327926773688,0.8532422203930895,0.0638651741287523,0.068869954484347,0.4350302286262685,0.135836931736086,0.0340528793319421,0.0347526446360263,0.4882398636761398,0.3003356387124937,CCCc1nc2ccnn2c(NCCN2CCOCC2)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,1,3.2419157060000003,CCCc1nc2ccnn2c(NCCN2CCOCC2)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
7335,0.5770043741442541,0.7490440425430508,0.0310299095389853,0.2890692303159763,0.4649822113662594,0.0244962839219488,0.0107099600807145,0.0216496386200338,0.3253628391880712,0.4137312170859923,9.134120781371808e-05,1.0,0.6258663940087307,0.3574501488325409,0.2503147255554191,0.9510904515275744,0.0174684109568455,0.449925449527009,0.0281532300066449,0.0579415382563476,0.8556449264790993,0.0217613412925342,0.0312313197896056,0.1620195239160489,0.0701041921780055,0.0210308892705073,0.0348063528785573,0.4880124790718048,0.1830453837369897,Cn1cccc1C(=O)C(C#N)/C(O)=N/c1ccccc1,2,2.397189991,Cn1cccc1C(=O)C(C#N)C(O)=Nc1ccccc1
10907,0.5766483959615203,0.7098900125308931,0.0387101882460064,0.3106602085649983,0.3505428552765658,0.0,0.0059145822745754,0.0187274208804701,0.3472780356004443,0.3362166115958138,0.0292568759261472,1.0,0.5468846089345846,0.3618999441000063,0.1131803424569716,0.9728432118095184,0.0,0.6380270668386568,0.0351214956627933,0.0286317194552897,0.6066770809558347,0.0,0.0299123347420843,0.0205338283407126,0.0072535438822354,0.0,0.0177318846415651,0.5352575989219662,0.5118583260509216,CCCCNC(=N)NC(=N)N,1,2.691360576,CCCCNC(=N)NC(=N)N
1210,0.5958729422317652,0.7485319561784483,0.0267899206239236,0.3545125814326244,0.4348089080341231,0.0354438884111308,0.0081500004562105,0.0606098853967463,0.3488762103626078,0.4655943855470864,0.0103079165089854,1.0,0.6670758656921831,0.3597018008512757,0.1701236750391445,0.9622866434734544,0.006048062309157,0.48141778915975,0.0243063163377094,0.149866294063226,0.856689488886217,0.025476477181706,0.045432185949752,0.0298114743736508,0.0311069871115477,0.0119898450112615,0.0348441138176325,0.4879120691303227,0.3012214334411851,Cc1cc(OC(=O)N(C)C)nn1C(=O)N(C)C,1,3.421645503,Cc1cc(OC(=O)N(C)C)nn1C(=O)N(C)C
10974,0.9965227780994896,0.9361504161118244,0.0113541439854312,0.2758500189406511,0.3909595861876439,0.032587057488373,0.0107239214832186,0.0101390340728975,0.3534136245190246,0.5007498108136546,0.009205005846731,1.0,0.707796367603286,0.3573645612059239,0.287535154906474,0.9508232651011616,0.0119117249191058,0.5691220731378273,0.0103015391246565,0.0,0.9966161470641368,0.0417202326625536,0.0304893021759536,0.0676609755660857,0.0274166778706938,0.0161126027959447,0.0608762918083445,0.4131886849848807,0.1973042008530449,FC(F)(F)c1nc2ccccc2[nH]1,0,3.822672345,FC(F)(F)c1nc2ccccc2[nH]1
127,0.5736797029689875,0.9365875779060436,0.029830360854332,0.2648187744899004,0.4882313073053017,0.0244962839219488,0.0116356859024769,0.0244281598726796,0.3490396498317597,0.3411153942732645,0.0963203294788042,1.0,0.519086876270867,0.3567215717456758,0.1363866035543945,0.9474392678909012,0.0,0.5496074839684708,0.0270648874840609,0.085352973795941,0.8556424600882652,0.0132215227408378,0.0239099647068724,0.1279312997113219,0.0573109837035973,0.0045344860777466,0.0348064252174079,0.488012198808355,0.0995520677282455,CC(C)(C)c1cc(CCC(=O)NCCN)cc(C(C)(C)C)c1O,2,2.312672268,CC(C)(C)c1cc(CCC(=O)NCCN)cc(C(C)(C)C)c1O
2448,0.4394251216750973,0.9377188983117596,0.008008867950672,0.2437359180433768,0.5327391001731855,0.0126340903972739,0.0111498967880692,0.0113950958760366,0.3490921129487824,0.2880892048891847,0.1359769876845793,1.0,0.4112287848288242,0.3573507291241533,0.1363981050898801,0.9505541946334568,0.0,0.590941139007588,0.0072663924857671,0.0,0.7113035962727423,0.0706185412242019,0.005856858620532,0.340530320913507,0.1137587468944,0.0727186811885238,0.0347353797892101,0.4883121230404593,0.0,C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)C1CC[C@H]2[C@H](C)/C=C/[C@H](C)C(C)C,0,4.598,C=C1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)C=CC(C)C(C)C
12324,0.5959063588177147,0.7656672728351667,0.0241176587026663,0.3204304375255172,0.4406418595774902,0.0111906166149052,0.0112774607269945,0.0151623148752094,0.3490840484467406,0.4721136337272031,9.134120781371808e-05,1.0,0.6580792543192753,0.3570059244666763,0.2739674165226787,0.9489296246208866,0.0,0.4480004021393832,0.0218817909161114,0.0551706017672559,0.8567805752944541,0.0416695922419596,0.0332545034028967,0.1240645377688235,0.0823457121221682,0.0154377112765787,0.03485786776385,0.4869003900069417,0.2282883716031138,Cn1nc(-c2ccccc2)c2conc2c1=O,2,2.356452289,Cn1nc(-c2ccccc2)c2conc2c1=O
7071,0.574675698623748,0.9363369668010189,0.0,0.2520965998777656,0.474265212276434,0.011091493833384,0.0114719159427004,0.0315667794509124,0.3525270109141867,0.3580245535610265,0.0476466162820331,1.0,0.4300529235552029,0.3569764811088233,0.1576464401936662,0.9487261997006524,0.0,0.5175179308747306,0.0,0.0539789362881981,0.5774955225604971,0.0103605389184842,0.0071564101648109,0.2171945761841615,0.0479013483916122,0.0139625960406593,0.0175633963315746,0.5354331511617308,0.0641457775893666,CC[N+](C)(C)C(C)CC(c1ccccc1)c1ccccc1,2,2.450943117,CC[N+](C)(C)C(C)CC(c1ccccc1)c1ccccc1
9744,0.9965240132143524,0.9361533150162996,0.017094558482947,0.2754036718888224,0.5144747345810691,0.0443065588501541,0.0109876816167489,0.0474845627396693,0.3524231234920922,0.4652449132809176,0.0186794855553118,1.0,0.6807257487885848,0.3572495225007753,0.2183898060692646,0.950103394744396,0.0116527067245972,0.4001045614108952,0.0155097789192004,0.0557414047738224,0.9966183831608438,0.0511720060777569,0.051754787134244,0.1863324049473865,0.0596824975372054,0.0212463502905193,0.0608763527743894,0.4131882595387857,0.2032848188963065,CN(C)CCCOc1nn(-c2cccc(C(F)(F)F)c2)c2ncccc12,2,2.561543805,CN(C)CCCOc1nn(-c2cccc(C(F)(F)F)c2)c2ncccc12
6878,0.6089621805267209,0.7692562034315251,0.0544270472495496,0.3096201400485366,0.5520128457494282,0.0,0.0119546800018023,0.0407063917541088,0.3488176067938843,0.4674632151169637,0.038731355634728,1.0,0.6435520886604383,0.356530247731893,0.248248548419594,0.9465552899451394,0.0,0.5077067199001208,0.0493812970313032,0.1016765843802512,0.8558735546175678,0.0660746732704561,0.066333744721192,0.3431177404108804,0.1612014451638662,0.0254922727997105,0.034815405085704,0.4879690467347098,0.3202990856338372,CCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)nc2[nH][nH]c(=O)n12,1,3.154784974,CCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)nc2[nH][nH]c(=O)n12
7557,0.5765976289426404,0.7533882310935173,0.0539559373700983,0.2640554306814837,0.4377878990664646,0.0252681807945478,0.0077099290118448,0.0455276778430201,0.3490474941225209,0.4562246786616952,0.0372370417608103,1.0,0.6880675158046972,0.3600014382188991,0.1725087246507661,0.9637989262562358,0.0236325105833607,0.5463202753668284,0.0489538621791993,0.0286317194552897,0.8556879176449111,0.0278117339610775,0.0502874809009522,0.0364448412033468,0.1143105916217704,0.0085954143019771,0.0348082790560932,0.4880055383960214,0.3646448177469595,CC(O)C(O)C1CNc2[nH]c(N)nc(=O)c2N1,2,2.382469122,CC(O)C(O)C1CNc2[nH]c(N)nc(=O)c2N1
4615,0.9965234222982178,0.9361524504439324,0.0284328668421781,0.275847131474438,0.4485566832255722,0.0447678512127941,0.0660854973201776,0.015115935560684,0.3472690286680515,0.5020292537744112,0.009205005846731,1.0,0.9143668811212624,0.3573364457041756,0.3915148027621238,0.9504299250358836,0.0324145371465605,0.5250747228969751,0.025796950485803,0.0265388823119662,0.9966660802411552,0.0486501133071431,0.0603735300253046,0.042623743686067,0.1100425340609896,0.0135230294167005,0.2040106057496987,0.413188392450377,0.2128790436820397,O=[N+]([O-])c1cc2[nH]c(C(F)(F)F)nc2c(Cl)c1Cl,1,3.73679186,O=[N+]([O-])c1cc2[nH]c(C(F)(F)F)nc2c(Cl)c1Cl
11739,0.5784593154070812,0.9414202652712118,0.1177933054890239,0.0320192726506618,0.6345034920734679,0.1147173788776183,0.135958514682412,0.1303430414881694,0.3449566427629489,0.4596654797880796,0.0145387629168595,1.0,0.7975050157332483,0.3568426020098788,0.2431078713730116,0.8461013239668996,0.0298045866342459,0.5100124885029457,0.1128930874086312,0.164288744619897,0.8553523566739875,0.0502300395567985,0.1520432159627119,0.3802456897671222,0.1604168837273496,0.015338868204671,0.2040106140727187,0.4878236837962113,0.25086800302621,O=S(=O)(O)c1cc(Nc2nc(Cl)nc(N(CCO)CCO)n2)ccc1C=Cc1ccc(Nc2nc(Cl)nc(N(CCO)CCO)n2)cc1S(=O)(=O)O,3,1.905031087,O=S(=O)(O)c1cc(Nc2nc(Cl)nc(N(CCO)CCO)n2)ccc1C=Cc1ccc(Nc2nc(Cl)nc(N(CCO)CCO)n2)cc1S(=O)(=O)O
6046,0.4410046466153863,0.7051379718228502,0.0109622122369801,0.0599323680961895,0.382142839858776,0.0335766908642588,0.1355709035578058,0.020098969839341,0.3415588813133303,0.3546373169686451,9.134120781371808e-05,1.0,0.5945217668927784,0.3596973120061695,0.1645696370460239,0.8720960803938803,0.0085386108424209,0.5447374967705788,0.0148273199116395,0.0,0.8539650163693335,0.0,0.0270655988554429,,,0.0,0.1650565639936183,0.4882697560150385,0.0,C=CCOP(OCC=C)OCC=C,1,3.05533967,C=CCOP(OCC=C)OCC=C
4587,0.5747238423561847,0.9379892590002242,0.0187335457946515,0.2565813314624766,0.5141981337895255,0.0126340903972739,0.0126047933589352,0.0359878645824257,0.3473260860947463,0.3494441527645044,0.0664126991678798,1.0,0.5007647990724393,0.3558356895030066,0.1744545981540485,0.9431476265827476,0.0053748415262029,0.5409190858314505,0.0169968211777805,0.0,0.7123190251801128,0.02720462478391,0.0186825590301081,0.2623972067505952,0.0531290427330158,0.0284891197810459,0.0347355475537924,0.4883115882685427,0.0938828665670436,CC(C)=CCC(CCN1CCCC1)(C(=N)O)c1cccc2ccccc12,1,3.693437108,CC(C)=CCC(CCN1CCCC1)(C(=N)O)c1cccc2ccccc12
10046,0.4419161080898377,0.7431806903044672,0.0275817019339258,0.2761278402594628,0.5208664088470533,0.0590255832975868,0.0112947512766051,0.0244680465751673,0.3489075464612512,0.4554136982916204,0.0467216441581272,1.0,0.5381765364810316,0.3572043081717845,0.23658260618455,0.9498367465365136,0.0058740282821991,0.4198101381787735,0.0250246942404051,0.0842686046560849,0.8560894218064602,0.0478670704217654,0.0312902521303203,0.3492758201877678,0.1413290565757057,0.0286910284485591,0.0348356130524704,0.4879716201579434,0.0,O=C(CCc1ccc2c(c1)OCO2)C1C(=O)CC(c2ccccc2)CC1=O,2,1.959514802,O=C(CCc1ccc2c(c1)OCO2)C1C(=O)CC(c2ccccc2)CC1=O
3359,0.4414818154056228,0.7107149187268692,0.0132108711573863,0.3339396089565395,0.2754659032859279,0.0235625903194555,0.0089114204899103,0.0052246875684245,0.3527271891000755,0.352793859683314,0.0098403691026644,1.0,0.5691256524531575,0.3591586943275293,0.1977937198922991,0.959385177450259,0.0,0.3690170173519976,0.0119861353064779,0.0,0.8551857844320894,0.0089724899003046,0.012266746022391,0.0365114503477506,,0.0060459814369954,0.0348085840381539,0.488004226058925,0.0,OCc1ccco1,1,2.637564995,OCc1ccco1
4338,0.574062036683048,0.9378606949704904,0.0184524634296007,0.0145624117443604,0.4742655520718224,0.0349166173374361,0.1437325052523137,0.0358073183746784,0.348924232506752,0.3973370507566017,0.029998971518738,0.9078930375707844,0.709564084939443,0.3570662153158417,0.227158336742232,0.8231205066967674,0.0054260711863822,0.521482721886068,0.0408792945528995,0.0269568595487852,0.8558692625816713,0.0549442366136861,0.0457767936447829,0.1204571536661673,0.0615483608011545,0.022339848892235,0.1749161083447986,0.4879716171930649,0.0660272488364079,CCCOP(=S)(CC)SCN1C(=O)c2ccccc2C1=O,0,4.234782942,CCCOP(=S)(CC)SCN1C(=O)c2ccccc2C1=O
2468,0.4422992819417064,0.7078321414637305,0.0140659949721886,0.3006150851488433,0.4900444262794623,0.0353011962482369,0.0089557225971451,0.0266416410887282,0.3491184156611685,0.3904297654962279,0.1429506324291177,1.0,0.4513580722327956,0.3591371986854966,0.1113519178109376,0.9592939946052332,0.0,0.4132108489617149,0.0127619834413893,0.0591931720508128,0.8565337171397843,0.0,0.0185344153777006,0.0382729157614603,,0.0,0.034841520045002,0.487938309965928,0.0,CCCCCCCC/C=C/CCCCCCCC(=O)OCCOC,3,1.483,CCCCCCCCC=CCCCCCCCC(=O)OCCOC
6331,0.5740465789346245,0.7544701705210902,0.0132425424097864,0.3238717939078662,0.4378259214415836,0.0109284999221816,0.0117488991946748,0.0132945681030514,0.3490224041012726,0.4570782067894612,0.0307410671113289,1.0,0.5522480377342038,0.3565268894574996,0.1899362402711699,0.9464066101482792,0.0,0.4057833172539096,0.0120148704225857,0.1587855594766243,0.858015401121642,0.0278117339610775,0.0197480231002914,0.1482705749547967,0.0668855020008918,0.0084423393700178,0.0348835324522121,0.4877829079287047,0.0787538954118001,CCN(CC)c1ccc2c(C)cc(=O)oc2c1,2,1.925782138,CCN(CC)c1ccc2c(C)cc(=O)oc2c1
414,0.4413975820097049,0.7078951176146312,0.0067578534808685,0.3087695235759671,0.273497521298272,0.0118621935246749,0.0090174583998303,0.0059087712177403,0.3491626939593338,0.3117224926993731,0.0285147803335563,1.0,0.4960293228111505,0.3589964914712777,0.1710030954837686,0.9584887635845066,0.0,0.5266327557042683,0.0061313553995079,0.0280895348853616,0.8556383004786411,0.0089724899003046,0.0057991501845229,0.0392661070671372,,0.0128254634190825,0.0348050260148755,0.4880212336308385,0.0,O=C1C=CCCC1,1,2.640431744,O=C1C=CCCC1
2904,0.5736719764626181,0.7404753124381167,0.02547556364932,0.3371779178130335,0.4465914621098967,0.0235816948864559,0.0110626838889931,0.0132212430095692,0.349140956951074,0.380248809278265,9.134120781371808e-05,1.0,0.6015004005722455,0.3572284192863705,0.2255298411580285,0.9499529008857076,0.0,0.3779554804142131,0.0231138090192345,0.0492196822288101,0.8556609091976395,0.0200093536607532,0.0248040150691781,0.1579184846661395,0.0562755487149115,0.0122172715355769,0.0348070358283709,0.4880091053314049,0.1318986135470946,COc1ccc(C(=O)Nc2ccccc2)cc1N,2,1.94482339,COc1ccc(C(=O)Nc2ccccc2)cc1N
4209,0.5760202399977252,0.7453891001363336,0.017826956194699,0.1184676951107057,0.455724609929612,0.0118621935246749,0.1356452018463756,0.0312805861787914,0.3491060546829329,0.3734516367751264,0.0282712311306783,1.0,0.6340200235995872,0.3572513476249749,0.2106540256722315,0.8493909096909015,0.0,0.4635228517991271,0.0252617589482947,0.1366992107813577,0.8556520379232104,0.025602933929826,0.0327750003570989,0.1170776642512013,0.0465509838507801,0.0098936204627202,0.1745016979561894,0.4880207086045698,0.1993413075088164,CC1=NC(SCc2ccccc2N(C)C)=NC(=O)C1,2,2.059716423,CC1=NC(SCc2ccccc2N(C)C)=NC(=O)C1
10697,0.9965978613842316,0.936816125184348,0.0160494071537441,0.2600282809881113,0.5313211987802183,0.0679456939064463,0.0113989101931575,0.0358721178429913,0.3490928853617112,0.4643692248436126,0.0553677613907235,1.0,0.6315366482584988,0.3570373691604313,0.2125007746341286,0.9490131105514727,0.0172122290652896,0.5276816841978009,0.014561520087642,0.1096917226253821,0.9966666501125936,0.0333754440195594,0.0419291350818219,0.2139062738837613,0.0257724477563521,0.0242592658094324,0.0608810306561948,0.4131276157151926,0.0479094436829884,O=C(CCCN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1)c1ccc(F)cc1,1,3.4660442010000003,O=C(CCCN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1)c1ccc(F)cc1
2417,0.5736612254412983,0.5248141686614471,0.0150636394227914,0.3001214623715129,0.4823504194033466,0.0,0.0089580272473023,0.0199105644459207,0.3524254231372974,0.2265917504950033,0.1524251121376986,1.0,0.4186141600865434,0.359137199580986,0.0947983019263553,0.9592940044510552,0.0,0.6482457038948866,0.0136671395987859,0.0,0.5697739699906459,0.0,0.012256524458015,,,0.0,0.0174619584309914,0.5356687391707194,0.1003070931892593,CCCCCCCC/C=C\CCCCCCCCNCCCN,2,2.812374497,CCCCCCCCC=CCCCCCCCCNCCCN
11206,0.602409025846131,0.7468572390778295,0.0588451869593618,0.2901330823052894,0.4838981598829871,0.0355865805740247,0.0110137972039167,0.0342863632563408,0.3487858959098485,0.4515420323107996,0.0192231771562905,1.0,0.7337164842842921,0.3571117446160711,0.2675043778276054,0.9495972439148276,0.0237102045263323,0.5291818955294857,0.0533898457283453,0.0,0.8561911434566616,0.0564500895418163,0.0637559350645521,0.0817941011001124,0.1427465652993222,0.0190922207711113,0.0348347574403607,0.4879686271498215,0.3445777968393386,Cc1cc2[nH]c(=O)[nH]c2cc1N=NC1C(=O)NC(=O)NC1=O,3,1.702215059,Cc1cc2[nH]c(=O)[nH]c2cc1N=NC1C(=O)NC(=O)NC1=O
504,0.5890925436177998,0.7508596088765752,0.0273956333260753,0.3178239850669194,0.4931345356654383,0.023439002723562,0.0115653574104238,0.0259846652127261,0.3524439445600114,0.3871230600313459,0.0197823962175663,1.0,0.5933677671531161,0.3568624539179379,0.2169835899674576,0.9481866054229224,0.0,0.3761655321048658,0.0248558754332716,0.1266352003758336,0.8538082278365553,0.0281895130535787,0.0320970240473452,0.2508154144147075,0.1357981232741385,0.0105804675147421,0.0347677169088527,0.4881693287305149,0.1590654695488934,COc1cc2c(cc1OC)C(c1ccc(N)cc1)=NN=C(C)C2,1,3.383266824,COc1cc2c(cc1OC)C(c1ccc(N)cc1)=NN=C(C)C2
3704,0.6024076215748282,0.9413967349818108,0.0838852708881806,0.032021827974708,0.5658370911791042,0.1005394947351464,0.1359581758305046,0.0433911103709301,0.3449565952515238,0.4665032687116162,0.034971913519203,1.0,0.7613756920212443,0.35593904172111,0.2690823470565949,0.846103277223652,0.0470200684195911,0.5372901577918151,0.0821285537256873,0.1090236926778862,0.8561100887349091,0.0364529138250756,0.0922758242350233,0.2424706225813189,0.1955465920562331,0.0145074476511775,0.1745610866850813,0.4878236837962015,0.144681270626196,CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(NC(C)=O)c3c2O)cc1,3,1.718056997,CC(=O)Nc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(NC(C)=O)c3c2O)cc1
2717,0.4395911781353181,0.9375292357181968,0.016017735901344,0.2638112290838769,0.4374658440910969,0.0252681807945478,0.0115823297078289,0.0103867997195363,0.3540847136602361,0.3406006308270122,0.0285147803335563,1.0,0.4943260828978935,0.3568679599699381,0.2071497737915708,0.9481666868902452,0.0,0.6004076901139992,0.0145327849715342,0.0236892679203112,0.7123648554472849,0.0219780219780219,0.0116821398249044,0.1595779029699106,0.0222338363809502,0.012091962873991,0.0347446572657832,0.4882607461240771,0.0,CC(C)(c1ccc(O)cc1)c1ccc(O)cc1,2,2.35848879,CC(C)(c1ccc(O)cc1)c1ccc(O)cc1
1077,0.4428186338859561,0.937873083169768,0.0177200657178487,0.0307388471545952,0.4610481113556418,0.0448711045117825,0.1357305811335365,0.054237845455263,0.3515422044800641,0.5258499207829472,0.0271121381145933,0.8173339450836451,0.7669228459192106,0.3627033785786389,0.2526191534475524,0.8698214140158748,0.0259408237529579,0.5544644690215541,0.0196009410750525,0.0,0.8551009200904196,0.0,0.0677236934848677,0.0794651291440758,0.0108803158233531,0.0,0.2040457445006876,0.4881069841630874,0.0,O=P(OC(CCl)CCl)(OC(CCl)CCl)OC(CCl)CCl,2,2.265910711,O=P(OC(CCl)CCl)(OC(CCl)CCl)OC(CCl)CCl
2700,0.4425985557199472,0.7087129591300139,0.0208238484530572,0.3430601307568958,0.3943848581578325,0.0471633897729119,0.0086527606558003,0.0254887345313112,0.3415588697746959,0.4337890324260142,9.134120781371808e-05,1.0,0.5691256524531575,0.3593530904657504,0.1977937198922991,0.960138587749422,0.0118500928581839,0.4177506693216404,0.0188933388408972,0.053162224019951,0.8568338432277098,0.0,0.0245872637334167,0.0580784370537536,0.0048356959214902,0.0,0.0348577144721238,0.487863522706385,0.0,C=CCOC(=O)C=CC(=O)OCC=C,1,2.815582175,C=CCOC(=O)C=CC(=O)OCC=C
9272,0.4414204217823383,0.712662222880166,0.0104119242265286,0.3315693237602659,0.3990781307716569,0.0235816948864559,0.0111818237489095,0.0130959591914805,0.3490238077042618,0.3376613350988088,0.0197823962175663,1.0,0.5049650571239144,0.357063386909506,0.1933714693909945,0.949118222927524,0.0,0.3750927960883148,0.0094466694204486,0.0280895348853616,0.8556526158389621,0.0103605389184842,0.0120253590602014,0.1236861583529778,0.011514283189158,0.0060459814369954,0.0348069281208637,0.4880095275365975,0.0,CCC(=O)C=Cc1ccc(OC)cc1,3,1.40424514,CCC(=O)C=Cc1ccc(OC)cc1
7306,0.5737759426954143,0.941387628052569,0.0733981274372018,0.0320241081095543,0.6386214154212119,0.1113444070614346,0.1359585911476863,0.0379784305836407,0.3449565383228462,0.4588637061159157,0.0145387629168595,1.0,0.6565125473889347,0.3565869714831322,0.2946729339528373,0.8461020225876626,0.0200862138970232,0.4109776929166263,0.0726136384044826,0.0984393644576202,0.8562662813852807,0.0742899568880832,0.0875815022522489,0.711068713986564,0.3106523063741578,0.0381652578210341,0.1745611029367721,0.4878236837962287,0.0504024082804254,O=C1c2ccccc2C(=O)c2c(Nc3ccc(Oc4ccc(S(=O)(=O)O)cc4)cc3)ccc(Nc3ccc(Oc4ccc(S(=O)(=O)O)cc4)cc3)c21,3,1.934181755,O=C1c2ccccc2C(=O)c2c(Nc3ccc(Oc4ccc(S(=O)(=O)O)cc4)cc3)ccc(Nc3ccc(Oc4ccc(S(=O)(=O)O)cc4)cc3)c21
7132,0.4410164549324309,0.9378652534404268,0.0109622122369801,0.0212420664837871,0.4543898009038231,0.0335766908642588,0.1429070511775054,0.0197440351815832,0.3515917859611903,0.4688223426402218,0.0481813532670236,0.8775093113055202,0.6408123378278512,0.357007424404953,0.1882858957060084,0.8269887733360001,0.006668792743928,0.4477686290997157,0.034083439593398,0.0730686783416245,0.8541183146802378,0.0166750357136659,0.0392611908670903,0.0695508754903298,0.0512502846513989,0.0045344860777466,0.1748349819673525,0.4882696498110256,0.0,CCOP(=S)(OCC)Oc1cc(C)c(SC)c(C)c1,1,2.931682927,CCOP(=S)(OCC)Oc1cc(C)c(SC)c(C)c1
1485,0.5815755805656597,0.7463230341025922,0.0274906470832755,0.2967144114957161,0.4006315569920256,0.035762488610877,0.0660272526400305,0.0182609462951624,0.347274444631097,0.4446345855379096,9.134120781371808e-05,1.0,0.7584937905684851,0.3572431935904678,0.2924089411858084,0.9498883350476742,0.0108118540460491,0.4099280920599069,0.0249420807815951,0.0530777646239325,0.9952011670793918,0.0128886858791925,0.0358665311269958,0.086088332830788,0.0479013483916122,0.0052359735152472,0.2040017840342891,0.4852862307792825,0.0900238794516592,COC(=O)c1cc([N+](=O)[O-])ccc1Cl,3,1.604467852,COC(=O)c1cc([N+](=O)[O-])ccc1Cl
11973,0.5759175192960304,0.7520440700070468,0.0150082147310912,0.1191837676031965,0.4765619857978745,0.011719501361781,0.1356642843566137,0.0164628975558159,0.3526338086596219,0.3933164940717618,0.0077001108769722,1.0,0.7614340260287471,0.3573483606249683,0.3453229290684442,0.8490501959919178,0.0,0.4162553825544589,0.0227043336146979,0.0265388823119662,0.8539614884052172,0.0570152387557766,0.0445005429003483,0.1627258595077365,0.1311235199159792,0.0242461761525075,0.2040193958111649,0.4882402102726233,0.1224118761581513,CSc1nc2cc(Cl)c(Oc3cccc(Cl)c3Cl)cc2[nH]1,3,1.65280819,CSc1nc2cc(Cl)c(Oc3cccc(Cl)c3Cl)cc2[nH]1
6502,0.5741106418223085,0.7367163718238098,0.0285793463845285,0.2812516837378345,0.4120971623618438,0.0237243870493498,0.0110006238586499,0.0121308184724342,0.347278198057061,0.4019818482780832,0.0285147803335563,1.0,0.6117310944836437,0.3572100331270012,0.190038111946487,0.9498649264526254,0.0059863973747327,0.5554720318528006,0.0259298503978017,0.0,0.8558262000300725,0.0051802694592421,0.0234987206235054,0.1068229665372635,0.0456588129002588,0.0069812980203296,0.0348150422136474,0.487971227611537,0.1511825766876601,CCC(C(=O)NC(N)=O)c1ccccc1,2,1.999884201,CCC(C(=O)NC(N)=O)c1ccccc1
8818,0.3469593942097428,0.9361487750376716,0.0,0.2369056693898977,0.457300285638234,0.0,0.0665651640100032,0.0038963932591804,0.3530993156148643,0.3368901278604875,0.0144199413340634,1.0,0.5728893243586592,0.3569826537603162,0.3559712434660345,0.9486374544169516,0.0037644165305748,0.6031076818129154,0.0,0.0439456013476431,0.57865550670298,0.0231113592555256,0.0286172196126812,0.2016879282172615,0.0484772516451202,0.012091962873991,0.2040426414928363,0.785355581978028,0.0,Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1,1,3.594158003,Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1
517,0.5742243142279773,0.7523041195968108,0.0173320928759476,0.1188461190257434,0.5343374379218132,0.0244962839219488,0.1356458571947403,0.0491669123265368,0.3473488343742314,0.3460322996824329,0.0626532570523548,1.0,0.5668901009676717,0.3572078152481213,0.1928750264010731,0.8492499928464406,0.0,0.4940139289586567,0.0248127727591099,0.1247070740040914,0.8556430389972822,0.0450060865994118,0.0334349120850461,0.3176318543891264,0.0821967382924414,0.0327824671368452,0.1745017035034664,0.4880125081786857,0.0976527547773955,CC(=O)c1ccc2c(c1)N(CCCN1CCC(CCO)CC1)c1ccccc1S2,1,3.022336357,CC(=O)c1ccc2c(c1)N(CCCN1CCC(CCO)CC1)c1ccccc1S2
5038,0.5734041362563069,0.7270598070190939,0.0501355925493378,0.0948851540615926,0.3937798958487616,0.0489925678438977,0.1390722012010772,0.0463015228715018,0.3468446430393246,0.4192770795236483,0.0179218625024238,1.0,0.7746009468308658,0.3625375719690976,0.1936706057257292,0.8350375812492009,0.0238441811827125,0.5836191871401109,0.063662649736894,0.0503346741482759,0.8558324686640278,0.0,0.0470351042862981,0.0410637947463515,0.0264851882802559,0.0,0.1753677558562955,0.4878636934961551,0.1546394248248445,N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O,3,0.982824606,NC(CSSCC(N)C(=O)O)C(=O)O
2392,0.5747578960962556,0.7401380854526008,0.0063857162651675,0.3071677817370387,0.4764498050205702,0.0,0.0115861181231363,0.0299020392192443,0.3548178341430658,0.322146312011319,0.0292568759261472,1.0,0.475877519405794,0.3567822936120316,0.193991725072311,0.9477949264446718,0.0,0.5334181621584562,0.0057937177852409,0.0801223833012727,0.7152073359365493,0.0230804575396381,0.0140256537318742,0.2178912440426022,0.0391923478606474,0.0286608364593282,0.0175697712481518,0.535411290615918,0.1257175656663952,Cc1ccc(/C(=C\CN2CCCC2)c2ccccn2)cc1,2,2.520388385,Cc1ccc(C(=CCN2CCCC2)c2ccccn2)cc1
7422,0.5742808925220204,0.9363672841366226,0.0164571745283952,0.2687770583133965,0.4533230662495213,0.0235816948864559,0.0660273634489277,0.0441300839935137,0.3490717221777885,0.3847501314277592,0.0287893285198262,1.0,0.6170186508375312,0.3574603082523422,0.1719766499325345,0.9509035459291908,0.0055595223406923,0.3934664496935539,0.0149314847075303,0.0792362395844009,0.8556817784239732,0.0125062767852494,0.03143675098544,0.0843770034340402,0.011514283189158,0.0060459814369954,0.2040017858006415,0.4880086195608513,0.1300708220926214,CN(C)CCNC(=O)C(C)(C)Oc1ccc(Cl)cc1,1,3.340576808,CN(C)CCNC(=O)C(C)(C)Oc1ccc(Cl)cc1
4106,0.4422946926037245,0.7399350336714692,0.0140659949721886,0.2980366322946938,0.4326847416931372,0.0353011962482369,0.0660273371665353,0.019454453114988,0.3491178639564228,0.3912466201460096,0.0394734512273189,1.0,0.580240610663992,0.3572145730860339,0.1913036924032252,0.949722017388928,0.0,0.3799514973267306,0.0127619834413893,0.0500623355591832,0.8565357986009678,0.0161929921688284,0.0247258457253612,0.1195131538982542,0.0259022648753354,0.0052359735152472,0.2040017850496958,0.4879395537516979,0.0,CCOC(=O)CCCOc1ccc(Cl)cc1C,2,2.257186585,CCOC(=O)CCCOc1ccc(Cl)cc1C
2407,0.5759840742545717,0.7119106624019012,0.0245056315445673,0.3610546354113615,0.3388082184791351,0.0,0.0106762330454643,0.0060869999774567,0.3473657992491202,0.325379945892702,9.134120781371808e-05,1.0,0.56965309501569,0.3574515690591766,0.1946794545097563,0.9510932498225788,0.0,0.6160502729011468,0.0222337960884323,0.024880933399369,0.6030269861823558,0.0063445084526332,0.017814964893893,0.0521474068576111,0.0072535438822354,0.0069812980203296,0.0176789848708406,0.5352672076410298,0.3353336343236394,N=C(N)Nc1ccccc1,2,2.130880314,N=C(N)Nc1ccccc1
3747,0.4413989600873886,0.7295845688355314,0.0067578534808685,0.3470724071369539,0.339655642293069,0.0118621935246749,0.011184547974374,0.0059087712177403,0.3473602658162276,0.3264045147825672,0.0205244918101572,1.0,0.4810624671674383,0.357032065896821,0.1993293912215254,0.9489718931596924,0.0,0.5263019260341955,0.0061313553995079,0.024338748829441,0.8556414520722289,0.0115556796277628,0.0056635449507774,0.0912074114891395,0.0190096627068851,0.0060459814369954,0.0348050488711231,0.48802119178609,0.0,CC(=O)c1ccc(C)cc1,2,1.981553279,CC(=O)c1ccc(C)cc1
7879,0.4413139187117569,0.936119271099376,0.0349888160889962,0.237705916607961,0.4392019408049233,0.0730607752771648,0.0665454225431523,0.0634601489306554,0.3524256982062403,0.4028592739769633,0.0602782474041725,1.0,0.7276980812268817,0.3613975527578636,0.2392960113047519,0.9701215690768088,0.0470439285923704,0.5306234584542074,0.0317451195201235,0.0,0.8544653453065666,0.0680286386696066,0.0547674289586091,0.0268512759476997,0.108417631455319,0.0285482813839441,0.2040281857862642,0.4881308417886867,0.0,OC[C@@H](O)[C@H]1O[C@@H]2O[C@@H](C(Cl)(Cl)Cl)O[C@@H]2[C@H]1O,1,2.889,OCC(O)C1OC2OC(C(Cl)(Cl)Cl)OC2C1O
2447,0.5959611431102652,0.9368245872618772,0.0246679467131178,0.2666081580807903,0.4796712332261628,0.0343675026457437,0.0115235909359009,0.0278369569070141,0.3548433487859929,0.3978011019229929,0.0375115899470802,1.0,0.6429852358592677,0.3567641497214048,0.2296293852686718,0.9476568942070204,0.0057442031551818,0.3764213361274257,0.0223810635584849,0.0235634225427433,0.8558065675943698,0.0686667431716341,0.0410705978113677,0.1437181792506458,0.0336417009830163,0.0375888599884167,0.0348147252373446,0.4879883631612012,0.184544535013401,C[C@H]1CO[C@@](Cn2cncn2)(c2cc3ccccc3o2)O1,2,2.455306338,CC1COC(Cn2cncn2)(c2cc3ccccc3o2)O1
11566,0.5783429169015675,0.7344658961695287,0.0191571487955026,0.2992051489104452,0.4130110551518017,0.0,0.0661020646436203,0.01517726340069,0.3524312514037904,0.4027754687033595,9.134120781371808e-05,1.0,0.5930690893729846,0.3658791202221847,0.5096634653543932,0.9953372391564436,0.0,0.5722630337222879,0.0173811533557227,0.309120376551473,0.7242224146449907,0.0103605389184842,0.0744567143268152,,0.0217606316467063,0.0024334605870882,0.2040509991630837,0.5350023342806253,0.506622509859034,ClN(Cl)c1nc(N(Cl)Cl)nc(N(Cl)Cl)n1,3,1.647112919,ClN(Cl)c1nc(N(Cl)Cl)nc(N(Cl)Cl)n1
7593,0.9965232524475798,0.936150755275604,0.0080405392030721,0.2754215960796403,0.4649646635238892,0.044449251013048,0.0111708215257454,0.0307100056918795,0.3490951583890961,0.4641036693140558,0.0383705405650645,1.0,0.6255879225898815,0.3570657501007942,0.1912069671360715,0.9491333753179042,0.0116527067245972,0.528052504071489,0.0072951276018749,0.0788598696875671,0.9966170931480892,0.0130729454240012,0.029934815150691,0.147856922517392,0.0391923478606474,0.0232531462657987,0.0608763231156632,0.4131885038248306,0.0678288453071069,C[C@H](CN1CCCC1)C(=O)c1ccc(C(F)(F)F)cc1,2,2.735156168,CC(CN1CCCC1)C(=O)c1ccc(C(F)(F)F)cc1
6626,0.577236600924026,0.936592562927566,0.0291335933015301,0.2583946819244936,0.4973175035499222,0.0464918128631422,0.0109600687814359,0.0256212247275853,0.3490978419508778,0.4149779956172582,0.0576803150518898,1.0,0.5924837651085177,0.3572398269235187,0.1802300033732837,0.9499163981614644,0.0,0.3762023980998268,0.0264327149296887,0.0502281502322774,0.8572997094766799,0.0323118103263476,0.0388284399494072,0.1284579372709053,0.086051131112037,0.0109716951248483,0.0348610237024424,0.4868979087869678,0.1059068880089493,CCC(C)(CC)c1cc(NC(=O)c2c(OC)cccc2OC)on1,3,1.521661015,CCC(C)(CC)c1cc(NC(=O)c2c(OC)cccc2OC)on1
4529,0.5736108303873111,0.9402595945421558,0.039652408004909,0.2604489395693664,0.568557137531523,0.0824645860211489,0.0120708008627735,0.0318363853816186,0.3488702392664493,0.5484656026664917,0.038731355634728,1.0,0.5863658858766163,0.3566129370599772,0.2360919219779347,0.9469355979142056,0.0175942960133657,0.4421157478497489,0.0359763653670012,0.0492196822288101,0.8580000743815213,0.0774409420759437,0.0506416753579888,0.3989675849646708,0.1541689768205266,0.0342343044846619,0.0349050928177488,0.4877630748790446,0.0367318714601584,CCOC(=O)Oc1ccc(C2(c3ccc(OC(=O)OCC)cc3)C(=O)Nc3c(C)cccc32)cc1,2,2.07508779,CCOC(=O)Oc1ccc(C2(c3ccc(OC(=O)OCC)cc3)C(=O)Nc3c(C)cccc32)cc1
6195,0.5740459060019314,0.7286283876638769,0.0012826857222035,0.2907955999087972,0.3724517099647423,0.0,0.0660244431439786,0.0192385756222371,0.3524335291172109,0.3011370523050451,0.0103079165089854,1.0,0.5349022331268682,0.3574511310290102,0.1802253078693669,0.9510923632237646,0.0,0.4741102364895496,0.001163772202367,0.1078679590396907,0.7128206908884269,0.0051802694592421,0.0128654012336314,0.0554854058182344,,0.0069812980203296,0.2040017819757477,0.5355849351955807,0.1124274189890514,CCN(CCCl)c1ccccc1,2,2.474485887,CCN(CCCl)c1ccccc1
5869,0.5745555255210373,0.7364523893295309,0.0209069854906074,0.3142787722330918,0.4557688753308969,0.0118621935246749,0.0106995318628149,0.0632692999931048,0.3491095385473509,0.3556861939715582,9.134120781371808e-05,1.0,0.5726356078070469,0.3574222720294472,0.1574259087538888,0.9510016970553886,0.0,0.5092903548349684,0.0189687685206802,0.1951205975577119,0.8556516089275455,0.0240619564130122,0.0330535587562903,0.1107347596979396,0.0140064392381388,0.0169287480235874,0.0348051529741923,0.4880206537482083,0.2693284210922596,CN1CCN(CC(=O)N(C)c2ccc(N)cc2)CC1,2,1.979402066,CN1CCN(CC(=O)N(C)c2ccc(N)cc2)CC1
4550,0.5736076438975559,0.9361315067186434,0.0262871394920722,0.2430028512562789,0.3692935461093589,0.0363584774466237,0.135573131949151,0.0281367490967956,0.3468372393691785,0.4249667803745687,0.0466609714865643,1.0,0.6793622104998396,0.3609286030052678,0.1635074132867688,0.8507290810740643,0.0166339166881091,0.5493812929719334,0.0377866776817944,0.0510567384769744,0.8558243329119918,0.0,0.0288987311448453,,0.0239506741958061,0.0,0.1744982651223863,0.4879123566237099,0.1009993381693074,CC(=O)NC(C(=O)O)C(C)(C)S,2,2.301148093,CC(=O)NC(C(=O)O)C(C)(C)S
6455,0.5740895327813706,0.7647590263966864,0.033108335477741,0.2184561552266553,0.4638411519093478,0.0363584774466237,0.4201126160747959,0.0238464449461334,0.3468478423663766,0.4014853630662405,0.0205244918101572,1.0,0.753740443221199,0.3574204316928434,0.3004396092041936,0.8652749504997505,0.0117990747112911,0.5132539123427833,0.0300389720012212,0.0901587481921727,0.8558308996997395,0.0182534351379825,0.0475524239818279,0.0832163690511107,0.1444158194941497,0.0039269801364354,0.9999738160696664,0.4879123384239087,0.1230746366824239,CC(=O)N(CC(C)C(=O)O)c1c(I)cc(I)c(N)c1I,3,1.936881021,CC(=O)N(CC(C)C(=O)O)c1c(I)cc(I)c(N)c1I
11590,0.3470218346038323,0.968892535615264,0.0,0.22600177173192,0.5425982780614902,0.0,0.0665974824842035,0.0285325325244684,0.3538256236307601,0.3783852262122559,0.0795467978141603,1.0,0.6066022298048526,0.3587422799302269,0.3908459288152122,0.9566883025917527,0.0279545825022093,0.6620616286776555,0.0,0.0,0.6066156164283615,0.363254155966027,0.0703302162463257,0.1526194937613612,0.1215070662981668,0.2433809772061912,0.2041000579034165,0.7880061254278539,0.0,ClC1=C(Cl)C2(Cl)C3CCC4C(CCC3C1(Cl)C2(Cl)Cl)C1(Cl)C(Cl)=C(Cl)C4(Cl)C1(Cl)Cl,3,1.815354988,ClC1=C(Cl)C2(Cl)C3CCC4C(CCC3C1(Cl)C2(Cl)Cl)C1(Cl)C(Cl)=C(Cl)C4(Cl)C1(Cl)Cl
12099,0.5732456338404004,0.705295326175687,0.0103010748431283,0.2740748685576326,0.3670889997460329,0.0,0.007579970796816,0.006170181927118,0.3524240071495383,0.212515369938642,0.0965032060101192,1.0,0.406529890001279,0.3605001744883659,0.0819888912247431,0.9659717680300848,0.0,0.7102789330017177,0.0093460965140712,0.0264315859727644,0.443010866465104,0.0,0.0056214378767272,0.0710576702212785,0.0048356959214902,0.0,0.0174248893535797,0.5357766172201838,0.0881776081960218,CCCCC(CC)CCC(C)N,2,2.370505485,CCCCC(CC)CCC(C)N
729,0.4423411887016233,0.740312976996397,0.0177200657178487,0.3294759533181641,0.4028993257209665,0.047020697610018,0.0109187775707509,0.0129637405902074,0.3473636627100222,0.4552763479534349,0.0200569444038362,1.0,0.5780381147956104,0.3572525665095219,0.2261227081514406,0.9500028682670252,0.0,0.4150440276086813,0.01607729746233,0.0302896683678868,0.8565608775638001,0.0272792281255062,0.0256734404557135,0.1151399568979307,0.0305022958324329,0.0126407582727362,0.0348451056198077,0.4879225497786004,0.0,CC(=O)OCc1ccc2c(c1)OCO2,2,1.965998621,CC(=O)OCc1ccc2c(c1)OCO2
2651,0.5961730189743413,0.7583720695949506,0.0235634117856647,0.335382860519469,0.4842718058716194,0.0244962839219488,0.0110675792427367,0.0206616962840889,0.349147515795833,0.4057669906645327,9.134120781371808e-05,1.0,0.6098498837153592,0.3572498621708425,0.2463056967198167,0.9499978938191864,0.0058633814946676,0.4308374193049,0.0213789263842244,0.0844804205683139,0.8556573738297449,0.0414156657958585,0.033157537235593,0.1889938578801983,0.056942298091203,0.0271546601600347,0.0348064440621844,0.488012209089372,0.1827470152456011,Cn1cc/c(=N\C(=O)c2ccccc2O)n1-c1ccccc1,2,2.415,Cn1ccc(=NC(=O)c2ccccc2O)n1-c1ccccc1
7480,0.4413992180743864,0.936427926851153,0.0067578534808685,0.2606750038950791,0.4003171871785039,0.0118621935246749,0.010861196734457,0.0059087712177403,0.347294894547109,0.3162034217326875,0.0693810815382433,1.0,0.4404498856054729,0.3573960654478011,0.1423386076392617,0.9507654714593766,0.0,0.5256645055661775,0.0061313553995079,0.0,0.8556385294587131,0.0192038120407299,0.0056275803000772,0.0843463610442888,0.0190096627068851,0.0096190975643118,0.0348050583413825,0.488021159900331,0.0,CC(=O)C=CC1=C(C)CCCC1(C)C,2,1.622171116,CC(=O)C=CC1=C(C)CCCC1(C)C
1992,0.5956393113806617,0.7563066184939,0.0284328668421781,0.297183148030809,0.3417328135418132,0.012180793724421,0.066025779390335,0.0153478392351927,0.3473441202152808,0.4837589333987419,0.0103079165089854,1.0,0.8502899748770143,0.3596534979861887,0.2815843661061535,0.9620246650587184,0.0048868076169572,0.526398456522285,0.025796950485803,0.0,0.995200789362088,0.0279953641395305,0.036874950766912,,0.0345428495674741,0.0160236895644876,0.2040017824965579,0.4852884032628061,0.371778607303475,Cc1[nH]nc(Cl)c1[N+](=O)[O-],1,2.664233541,Cc1[nH]nc(Cl)c1[N+](=O)[O-]
8368,0.5744050942874408,0.7036974437353822,0.002565371444407,0.3018729105618861,0.3650386415632499,0.0,0.0064521050085097,0.0516986036978472,0.3524210605053349,0.2028497950210507,0.0379892600421372,1.0,0.4422781940653091,0.3614521558279184,0.0816607468846732,0.9706502598183951,0.0,0.5305203720997218,0.0023275444047341,0.0,0.7119402977688609,0.0,0.0131897256237013,,,0.0,0.0175317251856993,0.5354933260017747,0.206893411216863,CN(C)CCCCCCN(C)C,1,2.7421710110000004,CN(C)CCCCCCN(C)C
10354,0.5740460069814903,0.9375148693647376,0.0301154021259328,0.267132300841313,0.4979081388538545,0.0597974801701858,0.0100899935982272,0.0600973199649822,0.348879697049427,0.4324530886107386,0.0656604808865529,1.0,0.5833256952925324,0.358164045321071,0.1861939186325154,0.9544646535101036,0.0174096151988763,0.4176962481619193,0.0273235035290314,0.1097339523233914,0.856858988456928,0.0522299782642301,0.0383767113553355,0.1979198758692385,0.1040940492167672,0.0490521307512847,0.0348608617932497,0.4878635053671795,0.0586092222640583,C=C1C/C(=C/C)C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@]1(C)O)[C@H]23,1,3.636454028,C=C1CC(=CC)C(=O)OC2CCN3CC=C(COC(=O)C1(C)O)C23
12042,0.57404599401198,0.9380428035448616,0.0012826857222035,0.2561237215300393,0.4856759197359479,0.0,0.0115899521254041,0.0238470302253237,0.353407482964493,0.3029399266160434,0.065853480106604,1.0,0.4334238483608548,0.3568946800441371,0.1721519646036048,0.9483268774636598,0.0,0.5355924269970846,0.001163772202367,0.0479207204105504,0.7128011442765871,0.0194707514526286,0.0072806849485434,0.1464529436568605,0.0072535438822354,0.0261298989761007,0.0175027911710008,0.5355849004852158,0.0622933522641821,CC(C)(C)N1CCC(c2ccccc2)(c2ccccc2)CC1,1,3.250056089,CC(C)(C)N1CCC(c2ccccc2)(c2ccccc2)CC1
7591,0.574229492600512,0.7527941634881476,0.0012826857222035,0.1184280442297526,0.4771503896452268,0.0,0.1356454757586136,0.0258805895575799,0.3530540167125299,0.3179276210033231,0.0252783666840295,1.0,0.4966417567150474,0.3565517921999025,0.2119550068221589,0.8493207580662726,0.0,0.5311742133391373,0.0102512526714678,0.075215607547645,0.7117738297817965,0.0216396650564988,0.0135048016780598,0.278558760985624,0.0847490548143754,0.012091962873991,0.1745016983943232,0.5355400015098312,0.0593369257445534,CN(C)CC/C=C1/c2ccccc2CSc2ccccc21,1,2.81727295,CN(C)CCC=C1c2ccccc2CSc2ccccc21
9383,0.5741561464526439,0.936382098546916,0.0184524634296007,0.2687345354691174,0.3425588293220173,0.0354438884111308,0.0066294564751303,0.0299332703662535,0.3489148899629634,0.468775715016975,0.0287893285198262,1.0,0.6545979702992473,0.3612005023727315,0.1756164754094937,0.9691240642250036,0.0116075846498494,0.4433567585234505,0.0167417970223235,0.0308318529378149,0.8567081279802163,0.0598165993353645,0.024879535896496,,0.0072535438822354,0.0189576095139968,0.0348444478284851,0.4879118559879792,0.12919726475843,CN1C(=O)OC(C)(C)C1=O,2,1.825353308,CN1C(=O)OC(C)(C)C1=O
3775,0.589331520051865,0.7082087838333487,0.04364298580732,0.2998240761526767,0.4170993221598102,0.0237243870493498,0.0069808135468986,0.0120055346543455,0.3488289819832128,0.344618748942021,0.0758871788764607,1.0,0.5957476591818885,0.361066820624817,0.1176467430581373,0.9687010595287164,0.0,0.5552773080797319,0.0395969899965876,0.0561790697707233,0.855816266800146,0.0,0.0349985283511002,0.0548673529723999,0.0016118986404967,0.0,0.0348148732377561,0.4879708684005075,0.2768431605067341,NNC(=O)CCCCCCCCC(=O)NN,2,1.964376558,NNC(=O)CCCCCCCCC(=O)NN
11268,0.4402204969693286,0.9413747096018198,0.0146162829826401,0.025091899902345,0.6533889276108871,0.0407252415739739,0.6411089511950174,0.0346789758198355,0.6191979606597959,0.4670692313042593,9.134120781371808e-05,1.0,0.5488075416524344,0.357469363810368,0.2968258724237374,0.4904859492228203,0.0339897604109357,0.4580974150202648,0.0132612560837628,0.0,0.8540153149507731,0.0358899596012187,0.0618428924805234,0.8225385154027043,0.0998552205523412,0.0558503841626373,0.1399643782322421,0.4883255399278629,0.0,c1ccc([Si]2(c3ccccc3)O[Si](c3ccccc3)(c3ccccc3)O[Si](c3ccccc3)(c3ccccc3)O[Si](c3ccccc3)(c3ccccc3)O2)cc1,2,2.289781726,c1ccc([Si]2(c3ccccc3)O[Si](c3ccccc3)(c3ccccc3)O[Si](c3ccccc3)(c3ccccc3)O[Si](c3ccccc3)(c3ccccc3)O2)cc1
8436,0.4426022820512729,0.7501059052600014,0.0208238484530572,0.2787113616101851,0.5091838933690003,0.0471633897729119,0.0111694341491302,0.0254887345313112,0.3488873103958994,0.4366412190709428,0.0978045206639859,1.0,0.4892609742263936,0.3570628340924446,0.1473107389475358,0.9490914820996234,0.0118500928581839,0.4137808527900444,0.0188933388408972,0.0,0.8568414108098098,0.0084593446035109,0.0250892029149976,0.2218344570925259,0.064031842286613,0.0060459814369954,0.0348578334138302,0.487863523856368,0.0,CCCC(C)CCOC(=O)c1ccccc1C(=O)OCCC(C)CCC,3,1.559276564,CCCC(C)CCOC(=O)c1ccccc1C(=O)OCCC(C)CCC
3559,0.9956555698342268,0.5111352619379916,0.0,0.2996050112084274,0.3490461679268912,0.0108623524961243,0.0069933455908747,0.0068098195810261,0.3524254231748892,0.2644726618050326,0.0861037541776324,1.0,0.4206387954748756,0.3610599861782839,0.0914055865048814,0.968697902351948,0.0,0.6402567336975696,0.0,0.0,0.9949604362880172,0.0,0.0056707437827075,,,0.0,0.0608287425345703,0.4132597365990328,0.0,CCCCCCCCCCF,0,4.505898491,CCCCCCCCCCF
1020,0.5749599940800996,0.7052104265976039,0.011651061976682,0.2795659241378382,0.3198848875664945,0.0118621935246749,0.0071593963360301,0.0123163017928596,0.3413801990519582,0.3558431502268412,0.0563790003980231,1.0,0.55984411157485,0.3607869481987164,0.1519930450829431,0.9674174584889113,0.0,0.5541446585516949,0.0105709308381674,0.0,0.8556946219986526,0.0063445084526332,0.0121956701856426,0.0456037057445697,,0.0222143542724669,0.0348054411592022,0.4880190467544482,0.1357737740269289,O=C=NC1CCCCC1,2,2.395073185,O=C=NC1CCCCC1
2219,0.6042903542962328,0.7078950782399859,0.0254359745838199,0.3424795679679435,0.2924617834393019,0.0354323320353524,0.0039715741502646,0.023899905872609,0.3413730323596506,0.6542171798088183,0.0103079165089854,1.0,0.7001786618908662,0.3635760932707662,0.1683912215255179,0.9807997350128362,0.0059250464290919,0.4211511451723191,0.0230778901240997,0.0,0.8565193890107886,0.0,0.0238210308040288,0.0182557251738753,,0.0,0.0348392652293085,0.4879542847122746,0.2767929344631031,CCOC(=O)C=[N+]=N,1,2.459060608,CCOC(=O)C=[N+]=N
725,0.4426059722344531,0.7501059371596936,0.0208238484530572,0.2986132812842639,0.575624997273422,0.0471633897729119,0.0112016904111434,0.0254887345313112,0.348887310385865,0.4369878973270346,0.2289630453989365,1.0,0.4522745634378399,0.3570628341723619,0.1276077466465594,0.949091483167979,0.0118500928581839,0.4137637082090494,0.0188933388408972,0.0,0.8568433609585463,0.0084593446035109,0.0251378954844792,0.2123662618066465,0.0575264994862477,0.0060459814369954,0.0348579516198896,0.4878635238563676,0.0,CCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCCCC,2,2.180890687,CCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCCCC
2338,0.5959663988447044,0.742707793954654,0.0568974049367564,0.2608517945923136,0.4384104448979009,0.0614839660782777,0.0062654204986964,0.0616355895940902,0.3473159635536288,0.4221790839881274,0.0363019469481683,1.0,0.7290057915925833,0.3616209081662907,0.1940215561716718,0.9712551541255068,0.0367791296141722,0.5180036861248555,0.0516226360877139,0.0,0.8556594166853335,0.0610939498937149,0.0565190667825747,0.0524992759859327,0.0835286088292904,0.0262819120476826,0.0348135067035201,0.4879979497936999,0.294170455402398,NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1,2,1.956394344,NC(=O)c1ncn(C2OC(CO)C(O)C2O)n1
11105,0.5763198799926428,0.7498051127484695,0.0517943743937924,0.2608330268619123,0.4382960069581793,0.0496217725536028,0.007608930476036,0.0503939769732726,0.3490547158139396,0.4536000090379519,0.0363019469481683,1.0,0.7041196477855001,0.3601554983156105,0.190680907214858,0.9647286186738644,0.036563305444478,0.5041240937470256,0.04699269050484,0.0271096853185327,0.8557223194816944,0.0528933250665131,0.0500020721634061,0.0799722170897986,0.086051131112037,0.0238549685437267,0.0348139283999839,0.4879961865981939,0.2196078667192997,Nc1ccn(C2OC(CO)C(O)C2O)c(=O)n1,3,1.510936235,Nc1ccn(C2OC(CO)C(O)C2O)c(=O)n1
10336,0.4397535495138163,0.937763993504408,0.024026603852016,0.2435481556831332,0.5385495641752421,0.0379022711918217,0.0111033243517675,0.0335517469604203,0.3490725971113355,0.3062935461951363,0.1619811408124982,1.0,0.4536523464550955,0.3573486275140146,0.1347243989763238,0.9505368213536656,0.0176769405340696,0.596512461759587,0.0217991774573013,0.0280895348853616,0.7122353178384692,0.0725310766802162,0.0172581852624586,0.3146107443176008,0.1120780122089366,0.0706804762077835,0.0347539507790822,0.4882607846318335,0.0,C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)(C)O)C[C@@H](O)C[C@@H]1O,0,5.827375527,C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CCCC(C)(C)O)CC(O)CC1O
2361,0.5732455450182934,0.7114332986734179,0.0103010748431283,0.2874299319579881,0.3388082184791351,0.0,0.0109455618942623,0.006170181927118,0.3530590544036404,0.2841295050739661,0.0286976568648714,1.0,0.4643473538548384,0.3572457359894684,0.1566176318341345,0.950044025225328,0.0,0.6017862153092899,0.0093460965140712,0.0264315859727644,0.5753083011856631,0.0063445084526332,0.00563989436095,0.072781755316891,0.0072535438822354,0.0069812980203296,0.0174248811268465,0.5357766383669804,0.1061605388797088,C[C@H](N)Cc1ccccc1,0,3.551225216,CC(N)Cc1ccccc1
6425,0.5735987014263542,0.734635028814595,0.004762564579663,0.2556185670863842,0.4679875074821112,0.0,0.0086193918381217,0.0127861782699873,0.6513274503413188,0.2354026625663802,0.141649317775251,1.0,0.409090739210298,0.3597036989744126,0.1120178188745137,0.9620716675336106,0.0,0.65097911828816,0.0043210430847147,0.0264315859727644,0.570480504428807,0.0167050473711174,0.0067409249599701,0.2587635950003997,0.0479013483916122,0.0601366290906757,0.0174592270715667,0.5356919383447555,0.0634426977261291,C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1,2,2.110818267,C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1
312,0.3458934274657375,0.935192583590578,0.0,0.24320434233786,0.2707471917108931,0.0,0.0663271736173664,0.0163311133031467,0.3524658694710765,0.3078272400747802,0.0064855813891199,1.0,0.6128242769194289,0.362729118154319,0.3423630302549266,0.975412764694174,0.0043012248624508,0.7228857333091948,0.0,0.0,0.5708288587513085,0.0,0.0223000066148391,,,0.0,0.2040305171084934,0.7941576575457943,0.0,ClCC(Cl)(Cl)CCl,3,1.4604372330000002,ClCC(Cl)(Cl)CCl
111,0.4421785633425008,0.9378589180738116,0.0231952334765137,0.0243960375069032,0.3961746644411679,0.0449428602973822,0.1391475439089353,0.0289781868627969,0.3516031834538553,0.4663368197308625,0.0307410671113289,0.8599078845203642,0.6843549320100178,0.3637467136990516,0.1606107499571135,0.8417108878649161,0.0178402192545944,0.2619674286432031,0.0336560047412941,0.0497922811894459,0.9948840011659832,0.0,0.0452338494834315,,,0.0,0.1745798151292216,0.4880995062339551,0.0,CCOP(=O)(OCC)SC[S+]([O-])CC,0,5.4155025310000005,CCOP(=O)(OCC)SC[S+]([O-])CC
8648,0.4407302369211077,0.93785929252681,0.0067578534808685,0.0138771187950522,0.4313133507299235,0.0112944136475237,0.1417195401123628,0.0175089963668755,0.3515915254659409,0.3541626089854858,0.0875879453628142,0.905846333027458,0.5673301465416802,0.3619173411590167,0.1427205983158836,0.8316437725605575,0.0047122884184654,0.538304335800232,0.0369174404195326,0.0755020112224139,0.8536797444132316,0.0,0.0333549539632955,,,0.0,0.1747496203663076,0.4881799420810643,0.0,CCCCSP(=O)(SCCCC)SCCCC,1,3.169271425,CCCCSP(=O)(SCCCC)SCCCC
13121,0.574229492600512,0.7527941634881476,0.0012826857222035,0.1184280442297526,0.4771503896452268,0.0,0.1356454757586136,0.0258805895575799,0.3530540167125299,0.3179276210033231,0.0252783666840295,1.0,0.4966417567150474,0.3565517921999025,0.2119550068221589,0.8493207580662726,0.0,0.5311742133391373,0.0102512526714678,0.075215607547645,0.7117738297817965,0.0216396650564988,0.0135048016780598,0.278558760985624,0.0847490548143754,0.012091962873991,0.1745016983943232,0.5355400015098312,0.0593369257445534,CN(C)CC/C=C1\c2ccccc2CSc2ccccc21,1,2.817,CN(C)CCC=C1c2ccccc2CSc2ccccc21
4068,0.4399218855756392,0.7164137461360603,0.00365407074566,0.2919403436717098,0.4144648002069206,0.011719501361781,0.0660245749578803,6.257541731269304e-05,0.3527255839576369,0.3432103806829763,0.0087677967453481,1.0,0.5403395918664424,0.3572641281942624,0.2606188449022203,0.9500724838487644,0.0,0.4115171998322982,0.0033153140209407,0.0257235867297421,0.853957216177,0.0167050473711174,0.0126098447622612,0.1458438076181842,0.017271424783737,0.0130272794573251,0.2040017831688318,0.4882403394029313,0.0,ClCc1cccc(Oc2ccccc2)c1,2,2.252033605,ClCc1cccc(Oc2ccccc2)c1
12884,0.9965241571812667,0.9361532561372016,0.0252142758170193,0.2754033589881651,0.5254696628923516,0.06788825373661,0.0109588129063488,0.0559727150575958,0.3491105587742044,0.4652058715052932,0.009205005846731,1.0,0.7035750272591093,0.3572510852731599,0.2188021618779268,0.9501063556783326,0.0175777531536891,0.4164947505014185,0.0228767443113449,0.1378857770837709,0.9966191448749496,0.0245977233358766,0.057108142618632,0.1926166592742874,0.056942298091203,0.0206637397662878,0.0608763697356598,0.413188086387273,0.141237915541544,O=C(OCCN1CCOCC1)c1cccnc1Nc1cccc(C(F)(F)F)c1,2,1.963446353,O=C(OCCN1CCOCC1)c1cccnc1Nc1cccc(C(F)(F)F)c1
2119,0.5761577400979523,0.7408788951137154,0.02182149290366,0.2746992934087284,0.4592477478849562,0.0244962839219488,0.0114277422010012,0.0209140110238597,0.3473796078212725,0.4218316695069768,0.0381721365734523,1.0,0.589217502468781,0.3568540699916638,0.2143218055854772,0.9481062569501978,0.0059250464290919,0.4697790946402881,0.0197984949982938,0.0828510900923551,0.8556594792154458,0.0297821439408476,0.0252824741054559,0.2107019354590277,0.0562755487149115,0.0222669784574719,0.0348385972677314,0.4879527686059332,0.1377255009042115,O=C(O)c1ccc2c(c1)CCC(Cn1ccnc1)C2,2,2.109031925,O=C(O)c1ccc2c(c1)CCC(Cn1ccnc1)C2
11082,0.5751867023758346,0.7438529233031513,0.0150675983293414,0.2980376129637299,0.3771258983064253,0.0109284999221816,0.0660272177490097,0.0122251909210385,0.3526837062196393,0.4034250242298108,9.134120781371808e-05,1.0,0.7190495051444741,0.3573878600566881,0.2719444421236439,0.9506047891021407,0.0,0.4120546758148382,0.0136707314882994,0.0528046536116364,0.8557389772582266,0.0407948666504339,0.0257714477704816,0.0832281087273516,0.0406773778846502,0.0134553354363232,0.2040017830788483,0.4880124688457155,0.2054271713829777,CNc1nc2cc(Cl)ccc2o1,2,2.261524556,CNc1nc2cc(Cl)ccc2o1
5173,0.4425985557199472,0.7087129591300139,0.0208238484530572,0.3430601307568958,0.3943848581578325,0.0471633897729119,0.0086527606558003,0.0254887345313112,0.3415588697746959,0.4337890324260142,9.134120781371808e-05,1.0,0.5691256524531575,0.3593530904657504,0.1977937198922991,0.960138587749422,0.0118500928581839,0.4177506693216404,0.0188933388408972,0.053162224019951,0.8568338432277098,0.0,0.0245872637334167,0.0580784370537536,0.0048356959214902,0.0,0.0348577144721238,0.487863522706385,0.0,C=CCOC(=O)/C=C/C(=O)OCC=C,1,2.8160000000000003,C=CCOC(=O)C=CC(=O)OCC=C
3553,0.4426041628388937,0.7501164418412998,0.0208238484530572,0.2747950451604584,0.545798849240241,0.0471633897729119,0.0111863802520882,0.0254887345313112,0.3488873120573201,0.4368770205890672,0.1546513989154712,1.0,0.4674773136134651,0.3570628336075014,0.1351858206084734,0.9490914755965704,0.0118500928581839,0.4140947310247981,0.0188933388408972,0.0,0.8568425273375616,0.0084593446035109,0.0252305201051243,0.2945442235766042,0.0726556814345314,0.0060459814369954,0.0348578929335452,0.4878635238545854,0.0,CCCCCC(CCC)COC(=O)c1ccccc1C(=O)OCC(CCC)CCCCC,3,1.85403923,CCCCCC(CCC)COC(=O)c1ccccc1C(=O)OCC(CCC)CCCCC
3268,0.4402800407934248,0.7124719786924806,0.0233258773926641,0.3224046888819437,0.3997073940950351,0.0487071835181099,0.0106891834486384,0.0371019922822408,0.3524254250295047,0.3583944140408355,9.134120781371808e-05,1.0,0.5578543145596327,0.3574502993456685,0.1735117299558921,0.9509645705564328,0.0,0.3814991156556008,0.0211634130134156,0.0,0.8537654483277195,0.0103605389184842,0.024670888304572,0.090748093934562,0.0048356959214902,0.0060459814369954,0.0347747609955845,0.4881904485811205,0.0,OCCOc1ccc(OCCO)cc1,3,1.501193591,OCCOc1ccc(OCCO)cc1
4518,0.5957003709156019,0.7303756992394063,0.0478908925354816,0.3568199369352128,0.4362699300668229,0.0231092936466027,0.0097075192473734,0.0203860685629852,0.3473578759268103,0.5102668076605328,9.134120781371808e-05,1.0,0.7386722263727292,0.3584432859636098,0.277396345940154,0.9559303530364844,0.0048868076169572,0.4385521980387878,0.0434510874445501,0.0,0.9952013970917108,0.0338795384133199,0.0506251072666319,0.099123028549244,0.0215683802248714,0.0107874651018075,0.0349606437754389,0.4852855251829328,0.3601158043136698,Nc1ncc(C=Cc2ccc([N+](=O)[O-])o2)nn1,1,2.9697643260000004,Nc1ncc(C=Cc2ccc([N+](=O)[O-])o2)nn1
4084,0.4423845592327238,0.9379493602956148,0.0184207921772006,0.2550259306424818,0.3488275869014622,0.0362157852837298,0.0092264815748441,0.0176174629082552,0.3491350481579163,0.4087165332623238,0.0298059722986869,1.0,0.5613946465558491,0.3607829031890558,0.1715257560123819,0.9672860421828184,0.006243389911178,0.4411989278098921,0.0167130619062157,0.0258894014028364,0.8565497392825913,0.1891715802699403,0.0182084453987472,,0.0615483608011545,0.1785239790976775,0.0348453698057355,0.4879526378169151,0.0,CC1(C)C2C(=O)OC(O)C21,1,2.550699093,CC1(C)C2C(=O)OC(O)C21
2528,0.5741183133037715,0.725064480958005,0.0060452503018666,0.2924172531002912,0.3203385613453064,0.0,0.0055434317010271,0.0375874127441265,0.3530657701927166,0.2307005885589915,0.0294397524574623,1.0,0.4745543817229789,0.3621967343617353,0.0948468132391459,0.9744249944405782,0.0,0.5420989813256145,0.0054848152870817,0.1409584637939233,0.7120964733053405,0.0051802694592421,0.0137489330267971,0.0210798956867775,,0.0121673029354414,0.0175073156551281,0.5355636140872267,0.2875534827294845,CC(C)N1CCNCC1,2,1.704,CC(C)N1CCNCC1
7101,0.5886662027591776,0.940988167987113,0.0277004691304261,0.0322144140039094,0.5290593198113152,0.0320905086442613,0.13591676346391,0.0189481641240156,0.3457809195592221,0.4499629690811098,0.0257047924182226,1.0,0.6811045082905798,0.3572028418350372,0.2771011323650023,0.8461926995311023,0.0100431069485116,0.5206836653433496,0.0281424543381045,0.0500623355591832,0.8550273667259463,0.0538090474922435,0.0444204589264694,0.3414556449392642,0.0831773331452202,0.0324018734578008,0.2040017916902726,0.4879630126287479,0.0983208932247823,O=S(=O)(O)c1ccc(N2N=C(c3ccc(Cl)cc3)CC2c2ccccc2)cc1,3,1.740781516,O=S(=O)(O)c1ccc(N2N=C(c3ccc(Cl)cc3)CC2c2ccccc2)cc1
7043,0.5755041715642044,0.93542077919411,0.0133098438211365,0.2568142293158814,0.4661022681579745,0.011719501361781,0.0660274115564053,0.0258725069857828,0.3524359855902176,0.3395601687139864,0.0492224791221697,1.0,0.5735355755646836,0.3572438899500915,0.1730560611122698,0.9499055985494989,0.0,0.5068110446693632,0.0120759325443149,0.1318290111876381,0.8533601136514313,0.026049436693552,0.0259927217251848,0.1461844655580236,0.0391923478606474,0.0121296329047162,0.2040017861033869,0.488240269062195,0.1274826054179438,CCOC(C1=NCC(C)(CC)CN1)c1ccc(Cl)cc1,1,3.428173095,CCOC(C1=NCC(C)(CC)CN1)c1ccc(Cl)cc1
8213,0.4428165252453462,0.93786059627019,0.0177200657178487,0.0307396616841589,0.460371932340733,0.0448711045117825,0.1357305796090784,0.054237845455263,0.3515799572947087,0.5249167438815029,0.0238944210426443,0.8239101432907461,0.7669228459192106,0.3627189559573305,0.2526191534475524,0.869821902565384,0.0237763563138614,0.5527433697542787,0.0196009410750525,0.0771707601892265,0.8550283203289186,0.0,0.0675177327735803,0.0710341598587947,0.0072535438822354,0.0,0.2040457641097955,0.4881069415711089,0.0,O=P(OCC(Cl)CCl)(OCC(Cl)CCl)OCC(Cl)CCl,2,2.182597114,O=P(OCC(Cl)CCl)(OCC(Cl)CCl)OCC(Cl)CCl
12484,0.5741128215918232,0.9400656784963743,0.0299728814901324,0.0327115069440717,0.4221345918322854,0.0430381131334434,0.1358573418095008,0.0465319025270949,0.3467537394061242,0.4631323417367426,0.0379892600421372,1.0,0.6806354551282249,0.3614698349661534,0.1510996554348383,0.8477098660726458,0.0167856614566127,0.5007124211328029,0.0302041989188412,0.0880952918483943,0.8558618198739308,0.0063445084526332,0.0442676366140513,0.0364448412033468,,0.0,0.1745510324984752,0.4879043264286912,0.1576098166011966,CNS(=O)(=O)OCC(=O)N1CCCCCC1,2,2.088865383,CNS(=O)(=O)OCC(=O)N1CCCCCC1
3504,0.9962749031672262,0.7701157017987548,0.0,0.294521809109724,0.3738548572876559,0.0543117624806218,0.0660271881679624,6.257541731269304e-05,0.3541762894960891,0.4683298269007396,9.134120781371808e-05,1.0,0.5163339811206057,0.3574278793802249,0.4324283342593326,0.9507566308097278,0.0338558414570475,0.6466645530826625,0.0,0.0,0.995855662590222,0.0195360195360195,0.0347310036455688,,0.1323839235092896,0.0034008645583099,0.2040017837313016,0.4132047556908855,0.0,Fc1c(F)c(F)c(Cl)c(F)c1F,3,1.431383066,Fc1c(F)c(F)c(Cl)c(F)c1F
9760,0.5747027810493999,0.7270508324381931,0.0173320928759476,0.1183519521184542,0.3723156142537167,0.0244962839219488,0.1360067256935572,0.0519554432965298,0.3472715371782511,0.4130030617783294,9.134120781371808e-05,1.0,0.768355846893829,0.3638061369944818,0.2153901644430655,0.8434908424090305,0.0059250464290919,0.4977153131496364,0.0363391462078626,0.0308318529378149,0.8556541768265683,0.0161929921688284,0.0379294871641841,0.0338304877830428,0.0029014175528941,0.0133286125634801,0.1745255385533458,0.4879528694617513,0.2229010548310057,CN1CN(CC(=O)O)CSC1=S,2,2.314482386,CN1CN(CC(=O)O)CSC1=S
8421,0.4428153572520859,0.9381215593447664,0.0177200657178487,0.0307377493567131,0.5266530339440001,0.0448711045117825,0.2094725090701283,0.0685919408263742,0.3515184726956827,0.5248240849242742,9.134120781371808e-05,0.8255099880002823,0.723545241272695,0.3608030659840041,0.2770160592260244,0.8698208838986373,0.007764696462892,0.55155679339845,0.0196009410750525,0.280928430777555,0.8550303218869911,0.0,0.0850409228444356,,,0.0,0.5909664150991354,0.4881067816370359,0.0,O=P(OCC(CBr)(CBr)CBr)(OCC(CBr)(CBr)CBr)OCC(CBr)(CBr)CBr,3,2.211995757,O=P(OCC(CBr)(CBr)CBr)(OCC(CBr)(CBr)CBr)OCC(CBr)(CBr)CBr
9569,0.9965232095785204,0.9361515585738118,0.0284328668421781,0.2758496331957568,0.4278920120440705,0.0447678512127941,0.0107363365104568,0.015115935560684,0.3472973361027399,0.5028428599865503,0.009205005846731,1.0,0.8364303358448741,0.3573407750005995,0.3115803833637591,0.950748308021816,0.0224437502141896,0.5251840773323113,0.025796950485803,0.0265388823119662,0.9966657822228648,0.0439911866722915,0.0486743551861423,0.0676609755660857,0.0512502846513989,0.0148320227955123,0.0608763166025983,0.4131884252599825,0.2401203256174005,O=[N+]([O-])c1cccc2[nH]c(C(F)(F)F)nc12,0,4.339992455,O=[N+]([O-])c1cccc2[nH]c(C(F)(F)F)nc12
11742,0.4432385919428603,0.7504507798559908,0.0503572913161384,0.3221195226753918,0.4797644267038228,0.0961559576168096,0.0113335281450548,0.0478815216661812,0.3416871973780629,0.444761911473794,9.134120781371808e-05,1.0,0.603449119259999,0.3569073305582996,0.2523359930526698,0.9483148933872086,0.0292223875144293,0.4163489016190029,0.0456888346114473,0.0265811120099755,0.8570308858059116,0.0103605389184842,0.047561363992757,0.1591804711239651,0.0963777602925205,0.0052359735152472,0.0348939854867766,0.487863153855046,0.0,C=CC(=O)OCCOC(=O)c1ccc(C(=O)O)cc1C(=O)O,2,1.985101131,C=CC(=O)OCCOC(=O)c1ccc(C(=O)O)cc1C(=O)O
12738,0.9965231827399534,0.93615165045577,0.0186622854767513,0.2758493868460223,0.4384787866404031,0.0560260602119351,0.0107470155160616,0.0245134100203779,0.3524394394021121,0.5011192017237313,0.009205005846731,1.0,0.7749881048472711,0.3573402108056562,0.2432849905670168,0.9506244851953566,0.0119117249191058,0.3763873530452547,0.0169321671665379,0.0530777646239325,0.9966174065781565,0.0436214269775268,0.0432009480322099,0.0785322141342744,0.0668855020008918,0.0146011074366958,0.0608763186454188,0.4131884341818482,0.1515503086162615,COc1cc2nc(C(F)(F)F)[nH]c2cc1OC,0,3.76801759,COc1cc2nc(C(F)(F)F)[nH]c2cc1OC
1263,0.5761545108032002,0.7671017655173865,0.0138126249529879,0.2922261778019786,0.4776481522600392,0.0,0.01186422199683,0.0097176174564247,0.3490569988345009,0.4485064735787779,0.039656327758634,1.0,0.5396944540023481,0.3565290037972385,0.2213390867407056,0.9466673920206944,0.0,0.4793649930767193,0.0125321025125267,0.0743337573449488,0.8557081046658019,0.0323009756602371,0.0201156854881483,0.2164453742675035,0.1226335321246329,0.0149379631822249,0.0348055893198021,0.4880189138273809,0.1270683058730389,Cc1ccc2c(-c3ccccc3)nc(=O)n(C(C)C)c2c1,2,2.564357251,Cc1ccc2c(-c3ccccc3)nc(=O)n(C(C)C)c2c1
1523,0.3455333381378374,0.7636937313540024,0.0,0.28817055284596,0.4477159820723483,0.0,0.0662541096222348,6.257541731269304e-05,0.3542846424694969,0.3600809659887922,9.134120781371808e-05,1.0,0.5593394369276623,0.3566951755157055,0.4635419297346828,0.9469997880383152,0.0,0.6062107598016988,0.0,0.048677497658882,0.6080959961180675,0.0349435923730366,0.0350894182220476,0.1553884303510767,0.1630681332388064,0.0090689721554932,0.2040457700763375,0.7848257589819607,0.0,Clc1ccc(-c2ccc(Cl)c(Cl)c2Cl)c(Cl)c1Cl,2,2.046820211,Clc1ccc(-c2ccc(Cl)c(Cl)c2Cl)c(Cl)c1Cl
374,0.574178063470159,0.9412056614637504,0.037106831093252,0.0315775524031148,0.4894470657945248,0.0561277188188124,0.1359127557892233,0.03515074635459,0.3468190673476006,0.4399431397084118,0.0636027112525461,1.0,0.6651701795209888,0.3574474982669844,0.183801139420236,0.8463989731543619,0.0159353717681372,0.3762272283697901,0.0366767838221296,0.0529704682847307,0.8557836156458343,0.0177946830229124,0.0507100832631103,0.1316845012883908,0.0410697500502531,0.0274503277877142,0.1745499597281228,0.4879284757761241,0.1086239850003981,COc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1OC,2,1.990487274,COc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1OC
9101,0.5746917371217724,0.9377413686874616,0.0260020982204715,0.2625219693326518,0.4519011770567516,0.0471633897729119,0.0069281730102219,0.0665669316225527,0.3489267518958744,0.4030441933785159,0.056186001177972,1.0,0.6282454092083,0.3609436900963094,0.1692296015556788,0.968144381501559,0.005497857406268,0.5095811988831707,0.0235915303245272,0.0,0.8559028598577997,0.106622206736971,0.0389720848675558,0.0910500438401493,0.0263611279188432,0.0443700576633679,0.0348214999732344,0.4879712919600059,0.1522369711167493,CCC1(C)C(=O)N(CC2CO2)C(=O)N1CC1CO1,1,3.007382442,CCC1(C)C(=O)N(CC2CO2)C(=O)N1CC1CO1
10191,0.5758845269481687,0.7310631808100988,0.0409905184188127,0.3527502260543546,0.357177034134059,0.0497644647164967,0.0080709060117768,0.0316596519425562,0.347338404379873,0.4540114678134705,9.134120781371808e-05,1.0,0.7532234171548576,0.3597420235871533,0.2734738471307246,0.9624525918453052,0.0233790498412725,0.5851670042471793,0.037190424022557,0.0265388823119662,0.8556595625074118,0.0154168328399009,0.0361689076379815,0.0329918196889288,0.0426752498792811,0.0031415841091483,0.0348419264435925,0.4879318871275406,0.2255140390510027,O=C(O)c1cc(O)nc(O)n1,3,1.155968059,O=C(O)c1cc(O)nc(O)n1
13199,0.5818523420533108,0.7520954871310357,0.0507135929056394,0.2286970850373004,0.4965430537050834,0.0489643850997967,0.2092162623526978,0.0214607373010279,0.3468509028416933,0.5054588809471,9.134120781371808e-05,1.0,0.7989529470870678,0.3572485926353682,0.3496329905855299,0.9493577698846416,0.0210640505901677,0.5030720147662738,0.0460121046676604,0.0265388823119662,0.9953584246473156,0.0292422258722543,0.0672726798231474,0.1642623494785089,0.0798881359400278,0.0097704595929938,0.5909052779493524,0.4852275401719662,0.1584607337659724,O=[N+]([O-])c1ccc(O/N=C/c2cc(Br)c(O)c(Br)c2)c([N+](=O)[O-])c1,2,2.622,O=[N+]([O-])c1ccc(ON=Cc2cc(Br)c(O)c(Br)c2)c([N+](=O)[O-])c1
2554,0.5771401270584497,0.5249481157454366,0.0188364773649517,0.3197924793686386,0.2904098105702824,0.0,0.0087596327595843,6.257541731269304e-05,0.3250733988605069,0.3220297146318925,0.0190403006249754,1.0,0.564578426954179,0.3591594255856769,0.2302925118773599,0.959630472094096,0.0,0.5005835503649476,0.017090210305131,0.0546706468953372,0.7232557534572833,0.0,0.0113226712470995,,,0.0,0.017793831978529,0.5348319084839075,0.2664103270870908,N#C/C=C/CCC#N,1,2.446,N#CC=CCCC#N
3254,0.5760792719321894,0.7629157060176698,0.0257091391357706,0.1184816323539902,0.4163370028639135,0.0109284999221816,0.1356451447734914,0.0159545077227518,0.3417740107831671,0.4157695147026253,0.0179166861781439,1.0,0.6921891765670943,0.3577550209917796,0.2370001358471674,0.8493937163252189,0.0,0.3916087828008067,0.0324132109696305,0.049506085903579,0.8552115480524631,0.0407210209841951,0.0329494850011793,0.055316388157263,0.0800105242442989,0.0152076500157604,0.1745016961033628,0.4880124776985552,0.2451411536282501,C=CCSc1nc(N)c2c(C)coc2n1,3,1.469890712,C=CCSc1nc(N)c2c(C)coc2n1
10011,0.4424357851491636,0.7474787607926145,0.0324867871493893,0.286896226869488,0.5265650216862634,0.0715169815319668,0.0115785953080059,0.0438203573478798,0.348885318788942,0.4031721084390055,0.038731355634728,1.0,0.5453047317020261,0.3569533117013662,0.2084874257419698,0.9485846424706362,0.0117990747112911,0.4124500744191496,0.029475045347605,0.0524282837148027,0.8566316254397669,0.0283974843189627,0.0375546799034008,0.3020466129395075,0.163322320358089,0.0104719470304945,0.0348527882801569,0.4879044943497379,0.0,Cc1ccc2c(c1)CC(=O)c1cc(C(C)C(=O)OCCOCCO)ccc1O2,1,3.244370897,Cc1ccc2c(c1)CC(=O)c1cc(C(C)C(=O)OCCOCCO)ccc1O2
4647,0.45405073745616,0.935195906940035,0.0177200657178487,0.265939836752617,0.4398165138067653,0.0477664327609324,0.0073493527447582,0.0186257590647555,0.3490818025529182,0.5698669888954777,0.1068114529662458,1.0,0.4928210976876827,0.360771513505666,0.1117964503739081,0.9672671415335592,0.0116692495842738,0.4486861336657298,0.01607729746233,0.0,0.8676043566484797,0.0,0.025481994773599,0.0570295959252948,0.0048356959214902,0.0,0.0356046166751616,0.4829850190458735,0.0,CCCCC(CC)COC(=O)OOC(C)(C)CC,3,1.540536352,CCCCC(CC)COC(=O)OOC(C)(C)CC
6923,0.4407299565092588,0.9354184158387572,0.0153170094419921,0.2613626798410088,0.3401793167262776,0.0360730931208359,0.0070663958354205,0.0311111860808964,0.3526803986428368,0.3303374255893386,0.0375217126358162,1.0,0.5249311953998944,0.3608570592244655,0.1192457734740852,0.9675747723216568,0.0,0.5099552120299928,0.0138970205276485,0.0289035036829259,0.8539549459609468,0.0132649096833686,0.0188986338763536,,,0.0064127317095412,0.0347869114334637,0.4881660826536242,0.0,CC1(CCO)CCOCO1,3,1.220423111,CC1(CCO)CCOCO1
3246,0.5761578279414865,0.7296144476936601,0.02547556364932,0.3202655839452235,0.4357912023485933,0.0362157852837298,0.0109192363670704,0.0275928091645358,0.3473801691546193,0.4229519099487986,0.0097486974477096,1.0,0.6461673461881665,0.3572559499620691,0.2294693202251954,0.950027919127294,0.0059250464290919,0.382056325772899,0.0231138090192345,0.0542193706370654,0.855673565015811,0.0157544502136308,0.0319604462441575,0.1013457452538193,0.0190096627068851,0.0119698092429866,0.0348405285949263,0.4879384333864437,0.1532139171173136,O=C(O)c1ccc(OCCn2ccnc2)cc1,2,2.126635674,O=C(O)c1ccc(OCCn2ccnc2)cc1
8807,0.5732551158362742,0.7455989499548262,0.0170589283239969,0.2967544679215724,0.3401581854073326,0.0118621935246749,0.0660272135374205,0.006034055035829,0.3473626057639627,0.3734238749350372,9.134120781371808e-05,1.0,0.70237243997147,0.3572622961042202,0.2754888532820065,0.9499553352481712,0.0058633814946676,0.5605286268398806,0.0154774519135791,0.0,0.8556444006189383,0.0115556796277628,0.0171648408358713,0.0716843065406138,0.0345428495674741,0.0060459814369954,0.2040017822814708,0.4880207584003706,0.1065429297733933,NC(=O)c1ccccc1Cl,2,2.071720137,NC(=O)c1ccccc1Cl
1494,0.573599794068423,0.7107730825314754,0.004762564579663,0.2753092294903403,0.4107233417543544,0.0,0.0106919978531613,0.006678571760182,0.3524355928139169,0.300846324107721,0.0584224106444807,1.0,0.4314849319120323,0.3574515387748755,0.1322038664305018,0.9510931660874768,0.0,0.5983833252304881,0.0043210430847147,0.0535126528546587,0.5860894646233641,0.0063445084526332,0.0067466533277718,0.1002128326964506,0.0048356959214902,0.0069812980203296,0.0174595289626965,0.535691917118978,0.0846621475595852,CCCCC(CC)CNc1ccccc1,2,1.93046709,CCCCC(CC)CNc1ccccc1
8609,0.5959646100811058,0.9361836737347836,0.026924523446624,0.2413988799448143,0.4670240997515911,0.0244962839219488,0.0665648552474783,0.0261841440261609,0.3472658389464689,0.4734146646646048,0.0056875572180734,1.0,0.8192314747108503,0.3574453397884627,0.4159433619070296,0.9507673341145232,0.0154706829522368,0.5246331921721075,0.0244284405811677,0.0219728006738215,0.8556603384606234,0.0518509404390175,0.0611030041224391,0.0876895792837468,0.0738832308180395,0.0125363552765121,0.2040426447505788,0.4879526901447226,0.1985761254295873,O=C(O)c1nc(C(Cl)(Cl)Cl)n(-c2ccc(Cl)cc2Cl)n1,3,1.6994630830000002,O=C(O)c1nc(C(Cl)(Cl)Cl)n(-c2ccc(Cl)cc2Cl)n1
7346,0.4422109429560736,0.9378603609206622,0.0140659949721886,0.0243860815439629,0.3359449567809988,0.0336788742236962,0.1391438012242808,0.0197440351815832,0.3513552682988051,0.458037410554223,0.0282712311306783,0.8709853885790922,0.6704521918991756,0.3622740420074465,0.1464680081579975,0.8419448058395901,0.0067472271147498,0.5382836784774776,0.0253731075232125,0.085174477922515,0.8545905132636648,0.0,0.0315912867829323,,,0.0,0.1745771060261109,0.488120543110452,0.0,COP(=O)(OC)SC(C)C,1,3.231858797,COP(=O)(OC)SC(C)C
13081,0.5741232321010095,0.7462295930328956,0.0452898909321245,0.2831489483396492,0.5696277242022896,0.0833791750566417,0.0113873421884223,0.0675939690826907,0.3471947023856654,0.4258536241286986,0.085351069117711,1.0,0.5903282889214558,0.3570278428838353,0.1888398342272064,0.9489270682584432,0.0357046068396445,0.3761320463852029,0.0410912160341947,0.0567212543406513,0.856723422301933,0.032705149358609,0.0564385672853744,0.3244606146316908,0.1909293142705449,0.0185405797231651,0.0348719189100591,0.4878636102269145,0.0741980604701637,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@H]1C(=O)O,2,2.094045819,CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1Cc2cc(OC)c(OC)cc2CC1C(=O)O
11680,0.440857854787863,0.938255296468612,0.0146162829826401,0.013984347059459,0.3960723500718336,0.044768921152345,0.1442965673352153,0.0288113273122733,0.3513101981754654,0.3914024954017004,9.134120781371808e-05,0.7905216347850639,0.7972291483658439,0.3673270032111602,0.2398758143198178,0.8204388175961482,0.0113026467915718,0.5262177461073057,0.0615362511449147,0.2155296953043373,0.8538516891494252,0.0,0.0637676082636539,,,0.0,0.175482690749751,0.4881530928801355,0.0,COP(=S)(OC)SSP(=S)(OC)OC,3,1.497416228,COP(=S)(OC)SSP(=S)(OC)OC
11968,0.5740454469419192,0.7401693645728583,0.0116946099487321,0.2838886462907736,0.4721368366054164,0.0235816948864559,0.0660858073418949,0.0370684996153871,0.349133813849829,0.4201010517633635,0.057121095990614,1.0,0.6145729502709428,0.3572625170002438,0.1985911627529017,0.9498329313987722,0.0,0.4146845226554433,0.0106104416228156,0.0550633054280542,0.8565247429968919,0.0279231096251504,0.0315179884797545,0.1539641937984333,0.0415047506247667,0.0192855647654249,0.2040106068908418,0.4879541667596547,0.0654549336249829,CC1CCCCN1CCCOC(=O)c1ccc(Cl)c(Cl)c1,2,2.416758876,CC1CCCCN1CCCOC(=O)c1ccc(Cl)c(Cl)c1
4437,0.4394222789961546,0.7461356949759238,0.008008867950672,0.2760813193065247,0.440338095035352,0.0126340903972739,0.0115634268328419,0.0119034857091006,0.3527260018528278,0.2963181025328557,0.0838774673998598,1.0,0.4398737708698316,0.3568613808781796,0.1605398474848429,0.9481623602643796,0.0,0.5781965694486264,0.0072663924857671,0.0547929050857623,0.711015524797019,0.0426708298200402,0.0057891243557133,0.2553940232340986,0.0654095241471157,0.0566954492349342,0.0347353216703301,0.4883122223394091,0.0,OCC1CCc2cc(C3CCCCC3)ccc21,1,2.8925680860000003,OCC1CCc2cc(C3CCCCC3)ccc21
156,0.4399805846411739,0.7042389400441845,0.011662938696332,0.2879997321119957,0.2920513742951754,0.0243535917590549,0.0060816522528416,0.0247526921573888,0.3524257668702757,0.2853392482030235,0.0390059038209979,1.0,0.4834678753255075,0.3617476877298813,0.0910319000786499,0.9719672624562482,0.0,0.4966385982901727,0.0105817065067078,0.0,0.8533577981889581,0.0,0.0120558607343437,0.0213118718430335,,0.0,0.0347571355289977,0.4882129125809812,0.0,CCC(C)OCCO,2,2.174902195,CCC(C)OCCO
4224,0.5749476141258436,0.7400521727037629,0.0318731566341376,0.2695864632279652,0.4648795141961526,0.0604266848798909,0.0106969490130519,0.0488512371147396,0.3526351252936388,0.4384793246301433,0.0377962608220861,1.0,0.6045823024573602,0.3574500583938929,0.1806478078235754,0.9509614528054428,0.0181561160679105,0.3858785102130947,0.0289183024730159,0.0286317194552897,0.8540354233061221,0.0222733964948232,0.0385247132218552,0.1430884219152711,0.0507696226110355,0.0097483738157399,0.0347972128364383,0.4881472723178287,0.0610504830812313,CCC/N=C(\O)OCC(O)C1COc2ccccc2O1,2,2.273090824,CCCN=C(O)OCC(O)C1COc2ccccc2O1
2708,0.5747650799477502,0.756469425076782,0.0075337991646707,0.2773376704028997,0.4190016849389124,0.0,0.0116701049161975,0.0304104290523083,0.354844678186695,0.3389183737655281,0.0182982050323845,1.0,0.4962090272786476,0.3566436275332008,0.1865441829740707,0.9471275005675855,0.0,0.5369911663685545,0.0068353657441497,0.1034390528658755,0.7118179514099429,0.0495778557656964,0.0138296968435335,0.1724657340909149,0.0575264994862477,0.0494531234079348,0.0175704409304134,0.5354095633292646,0.1735455755599432,CN1CCC(c2c[nH]c3ccccc23)C1,1,2.685698373,CN1CCC(c2c[nH]c3ccccc23)C1
12656,0.588790012280646,0.7638899210278758,0.0057997980957659,0.3167607376251527,0.5146658481891654,0.0,0.0120443221448012,0.0696575983878007,0.3524210626381338,0.3532561098062842,9.134120781371808e-05,1.0,0.5003085180322869,0.3564305716501741,0.1709925249169435,0.94606980856441,0.0,0.4573479349965944,0.005262118137246,0.1895387345118759,0.7275199352207463,0.048860747239152,0.0283607305764187,0.237305431002113,0.0575264994862477,0.0277927966693122,0.0183821098282991,0.5302227875268154,0.2053223428234898,CN(C)CCN(CCN(C)C)n1cc(-c2ccccc2)c2ccccc21,2,2.4477904,CN(C)CCN(CCN(C)C)n1cc(-c2ccccc2)c2ccccc21
3778,0.4401190299722557,0.7717891820518029,0.00730814149132,0.225589158430627,0.5100175731526597,0.023439002723562,0.2095122159326854,0.0134201716986649,0.3542272509771587,0.3905083900826143,9.134120781371808e-05,1.0,0.6583620559859821,0.357458252647276,0.5491432256528292,0.9491866398055576,0.0,0.3853911297135423,0.0066306280418814,0.0391341227807412,0.8537795378386062,0.0371647165238033,0.0718224485808381,0.0806220958708,0.2477120953088342,0.0068017291166199,0.5909751494517552,0.4881889869358704,0.0,Brc1c(Br)c(Br)c(OCCOc2c(Br)c(Br)c(Br)c(Br)c2Br)c(Br)c1Br,3,2.001354486,Brc1c(Br)c(Br)c(OCCOc2c(Br)c(Br)c(Br)c(Br)c2Br)c(Br)c1Br
9990,0.577354498480241,0.7276938142682758,0.052012114254043,0.0958203026152273,0.5189858023017719,0.0476618015567111,0.1390233993917896,0.0571628185171535,0.3250770442673686,0.4946416640129088,0.0394734512273189,1.0,0.7860785026708557,0.3622949829015214,0.2349941877000821,0.8362630941639152,0.0120961246183141,0.5007769467568776,0.0835401663044844,0.2642465553507639,0.8572105056624582,0.0,0.0893847419746615,0.0432677926842312,0.0154739299563661,0.0,0.1753686176073954,0.4875996960711444,0.2580112477000391,CC(=NOC(=O)N(C)SSN(C)C(=O)ON=C(C)SCCC#N)SCCC#N,1,3.764007913,CC(=NOC(=O)N(C)SSN(C)C(=O)ON=C(C)SCCC#N)SCCC#N
1585,0.6024182109319132,0.7305296733528922,0.0413903679803638,0.3147917331748616,0.4641763922572202,0.0349714871712776,0.0089267610313468,0.0546311027801772,0.3472835432384185,0.5101692976571508,0.0097486974477096,1.0,0.7043031892349702,0.359140158050651,0.1985169287811956,0.9593423723986017,0.0048868076169572,0.4367833363964706,0.0375532048634183,0.1145268778211588,0.9952016238615904,0.0329289412558333,0.0583036508625218,0.0763943100938021,0.011975337097903,0.0198211324805836,0.0349620219462927,0.4852844688577148,0.322953968555665,CN1CCN(C(=O)N=NCc2ccc([N+](=O)[O-])o2)CC1,2,2.574065238,CN1CCN(C(=O)N=NCc2ccc([N+](=O)[O-])o2)CC1
2788,0.9965239382048516,0.93691638777068,0.0194659435064035,0.2597731165531929,0.5078782136778255,0.0560260602119351,0.0660693579338934,0.0342685702983605,0.3530914610105571,0.4733825703644679,0.0553576387019874,1.0,0.8064892059093903,0.357204293109528,0.2590964687877138,0.9495666053996332,0.024491313031091,0.5021456132992492,0.017661320737774,0.0963738850624458,0.9966172120277256,0.046055729303081,0.0627045276177509,0.147373026167147,0.0316580526978606,0.0305422281832098,0.2040105831866023,0.4131882435794535,0.1550988956316322,FC(F)(F)COC1CCC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1,1,2.944697573,FC(F)(F)COC1CCC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1
8393,0.4399650212786765,0.7033547211507698,0.011662938696332,0.2954113756410377,0.2911396765264202,0.0243535917590549,0.0055518545359781,0.0247526921573888,0.3524243310680355,0.2572284029531395,0.0390059038209979,1.0,0.4834678753255075,0.3622401668340389,0.0910319000786499,0.974325948465825,0.0,0.4930646648429567,0.0105817065067078,0.0578070073658518,0.853357735768115,0.0,0.0120389218824593,0.0134256379738498,,0.0,0.0347567149356512,0.4882142904414781,0.0,CC(C)OCCCO,2,1.470469295,CC(C)OCCCO
12793,0.5732483171175013,0.9414102118192952,0.0533502246679467,0.032040629078892,0.4578132940151114,0.0641810172885227,0.1359580236154705,0.0262860389827854,0.3449567963376106,0.4607328541114604,0.0145387629168595,1.0,0.7702852447301954,0.3559581905921029,0.2851737311918177,0.8461489935242444,0.0298045866342459,0.5624345901890427,0.0544243099082271,0.0484443559421124,0.8553377458088781,0.025455876037781,0.0538882620598026,0.1625330742254646,0.0668855020008918,0.0097704595929938,0.1745610706805283,0.4878236838563613,0.0583418530043853,Nc1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2c1,2,2.180649663,Nc1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2c1
2664,0.578064326366633,0.74297156021691,0.0162631881074447,0.2981285642683713,0.436991994889041,0.0,0.0660273466929849,0.0046793881286322,0.325250585087519,0.3814842331136523,0.0097486974477096,1.0,0.6105329258383572,0.3572708063086168,0.2824312923130287,0.9500424189823804,0.0,0.4591150087241463,0.0147554821213699,0.0777142054476439,0.7254388984688481,0.0228668157037336,0.0255756018389312,0.1380063344769266,0.011514283189158,0.011453671630525,0.2040017849416218,0.5347430329962218,0.2184110303274168,N#C/N=c1\ccccn1Cc1ccc(Cl)cc1,1,2.688,N#CN=c1ccccn1Cc1ccc(Cl)cc1
6365,0.581695142347147,0.7295027972351695,0.0284328668421781,0.3567258974302238,0.3000971396437668,0.012180793724421,0.0054839822411335,0.015115935560684,0.3473835282718828,0.50028845328414,9.134120781371808e-05,1.0,0.7718936513178133,0.3620307764313302,0.2598662411879731,0.9742102670064716,0.0048868076169572,0.4245146159877054,0.025796950485803,0.0,0.995200705000004,0.0146520146520146,0.0310540658838653,0.0182557251738753,,0.0040557676451471,0.0349585918495876,0.485288330869652,0.4650387950090477,O=[N+]([O-])c1c[nH]cn1,2,2.275219187,O=[N+]([O-])c1c[nH]cn1
8895,0.5741368891908845,0.7042567261785737,0.0012826857222035,0.2994322176408764,0.4748934641561596,0.0,0.0073253135870418,0.0253721997245159,0.3524254231372967,0.2088983344554969,0.1721161671474512,1.0,0.3900079692387098,0.3610564296792147,0.0877115188009475,0.968689226063519,0.0,0.5353845047564344,0.001163772202367,0.0,0.7118167584334982,0.0,0.0069931591941407,,,0.0,0.0175112636788631,0.5355624489639513,0.059833289340073,CCCCCCCCCCN(C)CCCCCCCCCC,2,2.432896821,CCCCCCCCCCN(C)CCCCCCCCCC
13267,0.5736098102080984,0.7460647152842694,0.0335952809833923,0.334859236985081,0.4962059299774172,0.0597974801701858,0.0113388569120415,0.0316048245507444,0.3472614825073684,0.4281764412335169,9.134120781371808e-05,1.0,0.6035755201747206,0.3570591155769485,0.2342448539276249,0.9490704157009844,0.0117884279237596,0.3761474693436727,0.030480774411379,0.0265811120099755,0.8558854838463444,0.0220989586662641,0.0366107204132978,0.2201441835852978,0.0791213969153528,0.0112819549522427,0.0348491971606366,0.4879059176001797,0.0528591382143074,COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1OC,2,2.474,COc1ccc(C=CC(=O)Nc2ccccc2C(=O)O)cc1OC
4301,0.5749378331911201,0.7121384464872398,0.0048932084958134,0.2289971126960312,0.3393856085403106,0.0,0.209179508592561,0.0052800178124804,0.3413746954655735,0.3255333312172742,9.134120781371808e-05,1.0,0.7139957427097068,0.3574494880031243,0.3818174344902657,0.8452935882369726,0.0,0.5521927585189025,0.0159659488874122,0.0195670613903706,0.7173130018935198,0.0125062767852494,0.0180380157225449,0.0777091382754388,0.0048356959214902,0.0060459814369954,0.590896541962591,0.5353706441561372,0.1222951643366986,S=C=Nc1ccc(Br)cc1,1,2.728530305,S=C=Nc1ccc(Br)cc1
3020,0.4399756273573518,0.9363618813683592,0.011662938696332,0.2520748676404775,0.4937016798414522,0.0243535917590549,0.0114266733334915,0.0108867060429725,0.3525771468277858,0.3660286998762492,0.1148017414896449,1.0,0.4568434439366097,0.356947304148963,0.1558015835338832,0.948503608953378,0.0,0.3826459138953191,0.0105817065067078,0.0761175516351139,0.8539568273877413,0.043263735153473,0.0127593399620026,0.2357646377635558,0.1298698159278837,0.0187088254869856,0.0347569148902137,0.4882142033774632,0.0,CCCCCc1cc(O)c2c(c1)OC(C)(C)C1CCC(C)=CC21,2,2.613916404,CCCCCc1cc(O)c2c(c1)OC(C)(C)C1CCC(C)=CC21
4857,0.5740450723198631,0.9377608148512094,0.0092915536728755,0.248610700215761,0.4780524931291208,0.0126340903972739,0.0114449550814321,0.0295175322094996,0.3527854493260442,0.3346796523641718,0.0768121510003666,1.0,0.478868232535542,0.3568892876684351,0.1580998615961584,0.9482720163784456,0.0,0.5434059390300541,0.0084301646881341,0.0550633054280542,0.712328177028969,0.0463120890972857,0.0133546796192324,0.2116189362311437,0.0686653747585148,0.0197602405150827,0.0347354173467975,0.4883120984133772,0.0668859665921264,CC(C)=CCN1CCC2(C)c3cc(O)ccc3CC1C2C,2,2.41017816,CC(C)=CCN1CCC2(C)c3cc(O)ccc3CC1C2C
5012,0.4430882807378893,0.7078249645560447,0.0140659949721886,0.3068306636369727,0.296620732608763,0.0353011962482369,0.0057555002530852,0.0196425387308835,0.3491639883664633,0.5408060868612228,0.0190403006249754,1.0,0.5756459485876599,0.3620557874891955,0.1610993928089532,0.9734984189751325,0.0061097272435814,0.435454700871048,0.0127619834413893,0.0,0.8573749534540215,0.0063445084526332,0.0189670946556321,0.0210798956867775,,0.0,0.0348718612340999,0.4878961015013355,0.0,O=C1OCCCCO1,3,1.365922062,O=C1OCCCCO1
12139,0.4401663773825315,0.7126645812245733,0.00730814149132,0.2699874232304592,0.4111959302921659,0.023439002723562,0.1358647008884729,0.0190341654774781,0.3491240393556482,0.3458713144743971,0.0103079165089854,1.0,0.5718786155655258,0.3570701149486594,0.2125990842185065,0.8452626269609881,0.0,0.3750710368163938,0.0181570014906341,0.0,0.853757467504729,0.0103605389184842,0.018456549524704,0.1176549097924945,0.011514283189158,0.0060459814369954,0.1745121568633652,0.4881801427834114,0.0,CCOC(=S)C=Cc1ccc(OC)cc1,2,2.378474097,CCOC(=S)C=Cc1ccc(OC)cc1
11315,0.5749060849193925,0.936506936207452,0.0206100674993566,0.1126647569362195,0.5473406863696896,0.0218569998443633,0.1358739303057966,0.0101390340728975,0.3524263306232217,0.4064924303267148,0.0773713700616424,1.0,0.5746238612547491,0.3570728393298908,0.2295697583907383,0.8449934717265574,0.0,0.3983983041681858,0.0288428727932328,0.0,0.8559374630436359,0.0947263702557112,0.0347087978404135,0.2532243065139166,0.1621061041831348,0.0491250251451135,0.1745125571963321,0.4879640508913516,0.084357811736152,CC(C)(C)c1ccc2oc(-c3ccc(-c4nc5cc(C(C)(C)C)ccc5o4)s3)nc2c1,3,1.6340467930000002,CC(C)(C)c1ccc2oc(-c3ccc(-c4nc5cc(C(C)(C)C)ccc5o4)s3)nc2c1
7307,0.4423808247691341,0.7600139454134295,0.0288327164037292,0.3099791752296497,0.4481461250232548,0.0597974801701858,0.0112392692766066,0.0309711508995916,0.3472613634596645,0.3994503414401898,0.0285147803335563,1.0,0.572123341368073,0.3570021182256442,0.2142111973172473,0.9487674366403464,0.0059250464290919,0.3781220822551783,0.0261597313266643,0.1048565674296054,0.8558808725341243,0.0327763633039105,0.0302596883250887,0.1781652071469173,0.0885017711728458,0.0156416632139801,0.0348489401938038,0.4879063220505495,0.0,COc1ccc(C(=O)CCC(=O)O)c2c1OCC2,2,1.854306042,COc1ccc(C(=O)CCC(=O)O)c2c1OCC2
10578,0.5747140527422114,0.7398959963039248,0.0308319642114847,0.2835753437598243,0.4802480658280006,0.0596547880072919,0.010730942774754,0.0430123908752446,0.34914003054211,0.4250661165361224,0.0090982735100735,1.0,0.6098452510761974,0.3574501556503507,0.2170975871100878,0.9509627157427112,0.0119837555257806,0.3785544181465831,0.027973635530971,0.0542193706370654,0.8565632983787648,0.0155408083777263,0.0380628524048765,0.1643603361798192,0.0406069394117761,0.011453671630525,0.0348462581900822,0.4879229513759313,0.0568585559643341,COc1ccccc1OCC(O)COC(=O)c1cccnc1,3,1.595,COc1ccccc1OCC(O)COC(=O)c1cccnc1
8682,0.5769657165640216,0.7112562781813221,0.0094182386824758,0.3142495457701015,0.366110638538083,0.0,0.0098345671948174,6.257541731269304e-05,0.3252487953163484,0.3208483441106617,0.0591645062370716,1.0,0.4480119519590591,0.3583502786782112,0.1438214513467133,0.9555097093940772,0.0,0.5109366008584849,0.0085451051525655,0.0265811120099755,0.7230447736087561,0.0,0.0056569945488604,0.0714408628220744,0.0036267719411177,0.0,0.0177824022095411,0.5348787965499661,0.0887353484704625,CCC(C)=CCCC(C)=CC#N,2,1.797917085,CCC(C)=CCCC(C)=CC#N
10880,0.5732470460582826,0.7515815097794498,0.0103010748431283,0.3202102304631946,0.3403972358000342,0.0,0.0112003216423212,6.257541731269304e-05,0.3526621338660966,0.3018653496850175,0.029998971518738,1.0,0.4643473538548384,0.3570038777397942,0.1566176318341345,0.9489117732988483,0.0,0.5939341863999641,0.0093460965140712,0.024880933399369,0.6010038056521572,0.0161929921688284,0.0058291030021366,0.0804629135512144,0.0345428495674741,0.0052359735152472,0.0174252531494748,0.5357765547257713,0.1097220402170637,CCc1cccc(C)c1N,2,2.184065542,CCc1cccc(C)c1N
9670,0.581576087981359,0.9378652092969166,0.0280409350937271,0.0212423675422428,0.4542294853193297,0.0457574845886798,0.1429066445678649,0.0183970731864513,0.3472831195954188,0.469277347382068,0.0307410671113289,0.8702609290345629,0.7332884465835902,0.3571946803755649,0.2076520528840157,0.826988828394266,0.0115556003608853,0.4480045901802396,0.0404913704854438,0.1025297584648144,0.9952014131339862,0.01366484520812,0.0510426211381078,0.0755413421975971,0.0239506741958061,0.0052359735152472,0.1748346638513677,0.4852853515748698,0.0662742083565095,CCOP(=S)(OCC)Oc1ccc([N+](=O)[O-])c(C)c1,0,4.484715424,CCOP(=S)(OCC)Oc1ccc([N+](=O)[O-])c(C)c1
7012,0.5743339613409597,0.9404368087165336,0.0270432906431243,0.029399872004819,0.432354063092917,0.0556382470856115,0.1358086959122718,0.0513602241187384,0.3514245378363351,0.4910960680724688,0.0205244918101572,0.6713249100021175,0.6835789451610439,0.3637467131520907,0.1292745557746745,0.8695524116660885,0.0153781056260462,0.5509195792338031,0.031583484492017,0.0,0.8550905727289599,0.0,0.0590755237459333,,,0.0,0.1650964929944607,0.4880534875149125,0.1463922636395943,CCOP(=O)(OP(=O)(OCC)N(C)C)N(C)C,0,4.366303935,CCOP(=O)(OP(=O)(OCC)N(C)C)N(C)C
6511,0.4420826637988837,0.9361515268264912,0.0177200657178487,0.0633673675848574,0.4973694084658255,0.0428315567234548,0.1356943511569304,0.0233369026949062,0.3252458632649204,0.3840900933575797,0.0946431390735713,1.0,0.5554596350807348,0.3565896141654972,0.1804200015874276,0.8497746640126352,0.0112770790637369,0.3848933730682895,0.0229773172177223,0.0,0.8547419184249317,0.0192038120407299,0.0330115983220514,0.1591794301574883,0.0305022958324329,0.024183925747982,0.1745277468190176,0.4880833525901008,0.0,C#CCOS(=O)OC1CCCCC1Oc1ccc(C(C)(C)C)cc1,2,2.110254033,C#CCOS(=O)OC1CCCCC1Oc1ccc(C(C)(C)C)cc1
9800,0.442861426500085,0.9378630637613034,0.0177200657178487,0.0307409605307033,0.4342537055378737,0.0448711045117825,0.1357305174886333,0.014436951364793,0.3491024935078487,0.5699655635768676,9.134120781371808e-05,0.8341648545844539,0.7422469074940787,0.3570724357779077,0.2625051166192326,0.8698212855505237,0.007764696462892,0.4684820583801897,0.0196009410750525,0.1085188238341649,0.8551052089905102,0.0154168328399009,0.043640013522359,0.0881771096099518,0.0456588129002588,0.0052359735152472,0.2040105795948005,0.4881025652773708,0.0,C=C(OP(=O)(OC)OC)c1ccc(Cl)cc1Cl,2,2.101612015,C=C(OP(=O)(OC)OC)c1ccc(Cl)cc1Cl
4171,0.5732573143798672,0.7086815218893303,0.0207129990696569,0.2797810603433056,0.3388082184791351,0.0235816948864559,0.0071562758113429,0.0123925489593366,0.3473656016157354,0.4630007207981023,0.0564706720529779,1.0,0.5808767303977438,0.3608017553832673,0.132440557739227,0.9673919375250398,0.006048062309157,0.4302969646347423,0.0187927659345198,0.0,0.8565495768070034,0.0063445084526332,0.017814964893893,0.0521474068576111,0.0072535438822354,0.0222143542724669,0.0348394177471198,0.4879539269385121,0.1061605388797088,NC(=O)OC1CCCCC1,2,1.813477876,NC(=O)OC1CCCCC1
8764,0.573255194484432,0.7455989499548262,0.0250677962746689,0.3354727213418716,0.3401581854073326,0.0244962839219488,0.0109158163614826,0.0111961671869409,0.3473626057639627,0.3867680490795384,9.134120781371808e-05,1.0,0.6460458091367091,0.3572494448477458,0.229356333135683,0.9499961403554372,0.0058633814946676,0.5616238155299123,0.0227438443993462,0.0,0.8556445686326917,0.0115556796277628,0.0171648408358713,0.0716843065406138,0.0345428495674741,0.0060459814369954,0.0348064216428844,0.4880122117027667,0.1065429297733933,NC(=O)c1ccccc1O,2,2.120124472,NC(=O)c1ccccc1O
3189,0.5769765220498104,0.7286349121646288,0.0187097923553514,0.3177896471757689,0.399972357287641,0.0126340903972739,0.0106829579015498,0.0251354783948393,0.32525305539212,0.3095106310816158,0.0095658209163945,1.0,0.5740753193163894,0.3574511338971053,0.1864473229167846,0.9510923710977508,0.0,0.4773983606616476,0.0169752698406996,0.0821443723099485,0.7230325490743833,0.0051802694592421,0.01872810732166,0.0612533319278681,,0.0069812980203296,0.0347353198213792,0.488312155943973,0.1749019135585266,N#CCCN(CCO)c1ccccc1,2,1.7728105019999998,N#CCCN(CCO)c1ccccc1
2687,0.5736011764771856,0.7396484241398394,0.0151744888061917,0.2919548603234937,0.423003485482874,0.0235816948864559,0.0660855620994353,0.0188832614841172,0.3490991283908031,0.4167326292666413,0.0294397524574623,1.0,0.6815683204261057,0.3574459782747383,0.2287923850004514,0.9507665014981904,0.0059970441622643,0.4119497337756773,0.0137677125051633,0.024880933399369,0.8565201961825861,0.0161929921688284,0.0304847587355058,0.0985409935174499,0.0534730385728846,0.0052359735152472,0.2040106030992192,0.4879542300408567,0.0785622113473966,CCOC(=O)C(C)Nc1ccc(Cl)c(Cl)c1,2,1.874458624,CCOC(=O)C(C)Nc1ccc(Cl)c(Cl)c1
2498,0.5740616690820077,0.7484984617274553,0.0147983926839406,0.2651955707780578,0.4168860926672401,0.0237243870493498,0.0092110564507268,0.0235747764427459,0.3489248899867136,0.3672292909374093,0.0482058353433089,1.0,0.5540019670585651,0.3588809551380916,0.1662687204837686,0.958014769024233,0.0,0.5227838859013629,0.0134264830013828,0.0286317194552897,0.8558439093406289,0.0549442366136861,0.0192154016181278,0.1326458967711272,0.0615483608011545,0.0359221685333941,0.0348149714699236,0.4879716182367961,0.0918806301905668,CCCCN1C(=O)C2CC=CCC2C1=O,2,1.934,CCCCN1C(=O)C2CC=CCC2C1=O
12073,0.5740637864560771,0.7431209888246351,0.0147983926839406,0.2981358485395774,0.4037894099398926,0.0237243870493498,0.0660272692898812,0.0120055346543455,0.3488990447243998,0.3950771610304219,9.134120781371808e-05,1.0,0.6957688817111589,0.3574484058341538,0.320212576394952,0.9509297515180164,0.0,0.5385442131529317,0.0134264830013828,0.0751350246937726,0.8558446183268272,0.0366900599449397,0.0249254673446874,0.1353219511321714,0.0299713482818298,0.0167247899127425,0.204001783881337,0.4879716162513101,0.0985194056287064,O=C1C=CC(=O)N1c1ccc(Cl)cc1,1,2.673808143,O=C1C=CC(=O)N1c1ccc(Cl)cc1
2691,0.4403302304540593,0.935859235142534,0.0135750905599873,0.2629453362390824,0.3610004883369923,0.035158504085343,0.0065655524449175,0.0381018049291132,0.3552332533898159,0.3257932213942143,0.0370541652294952,1.0,0.5305693726656868,0.3614862666811015,0.1372206048099055,0.9706760247091092,0.0,0.4997395450950609,0.0123165891417179,0.0,0.8538931162740294,0.0233112125665894,0.0190842768712951,,,0.030963407730069,0.034773274259782,0.4881895887177795,0.0,CC1(COCC2(C)CO2)CO1,2,1.973888962,CC1(COCC2(C)CO2)CO1
12660,0.5748268453741832,0.9354379736001848,0.0221065341752607,0.263417559056174,0.4896149551762858,0.0582548836062959,0.0109947279937323,0.0624542540659813,0.3489076774442495,0.4742109385691812,0.038263808228407,1.0,0.5885420999568792,0.3572206576794996,0.165422280538138,0.9498588279947092,0.006048062309157,0.3877972067308729,0.0200571110432642,0.0832601366526176,0.8567252648410133,0.0514704013165773,0.0390176109312202,0.10827483598797,0.056942298091203,0.029405360275171,0.0348469808431809,0.4879096116739343,0.1137511005009512,CN(C(=O)C[N+](C)(C)C)C(=O)Oc1cccc2c1OC(C)(C)C2,0,3.980831815,CN(C(=O)C[N+](C)(C)C)C(=O)Oc1cccc2c1OC(C)(C)C2
9465,0.4414210905336184,0.7418114715692546,0.0104119242265286,0.334558102373805,0.4471156529285383,0.0235816948864559,0.0116197551894701,0.0130959591914805,0.3491431856335952,0.358668587742906,0.0205244918101572,1.0,0.4925330247672419,0.3568380670223138,0.2177811497644537,0.9479870080445488,0.0,0.3752422593333238,0.0094466694204486,0.048677497658882,0.8556609854847387,0.0252205248358828,0.0122146106258831,0.1986779888852679,0.0806890550555168,0.0112819549522427,0.0348069452687286,0.4880095078620691,0.0,COc1ccc(C(=O)c2cccc(C)c2)cc1C,2,1.7786973940000002,COc1ccc(C(=O)c2cccc(C)c2)cc1C
2234,0.5736039068349787,0.7643877781751859,0.0328945545240404,0.2811848956926942,0.4991705853369993,0.0706023924964739,0.0104263146507354,0.0388463308126635,0.3488883748921334,0.4342659144989332,0.0409576424125007,1.0,0.5971855258547563,0.3577796009082327,0.1802782515667402,0.9526980829634828,0.0177241211403831,0.3778133054535532,0.0298450099674933,0.0498463261947567,0.8569056336702817,0.0200628419829468,0.0447006118306814,0.1304168319072091,0.1997104411046825,0.0091629536516826,0.0348649296275299,0.4878635260220423,0.0522526895320117,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C1=COCCO1,2,2.226861947,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C1=COCCO1
6524,0.5740451016609354,0.740599693339098,0.0080405392030721,0.2897807638369283,0.411960609172278,0.0118621935246749,0.0109602453208612,0.0302016158588154,0.3491153077869459,0.3396248403979791,0.039656327758634,1.0,0.5060992662386721,0.3572358533417213,0.1563037390922715,0.9499637905732906,0.0,0.5289192795680542,0.0072951276018749,0.024338748829441,0.855643662566227,0.0051802694592421,0.0128285086362894,0.1026650196748909,0.0345428495674741,0.0069812980203296,0.034805051662369,0.4880211183560002,0.0873616903381092,CCN(CC)C(C)C(=O)c1ccccc1,1,2.7103310730000003,CCN(CC)C(C)C(=O)c1ccccc1
3276,0.4423406923853676,0.7272260798926622,0.0140659949721886,0.2848099609635495,0.321303812890081,0.0353011962482369,0.00623302823663,0.0261332512556642,0.3490560313546003,0.4268208234246359,0.0280472329272353,1.0,0.5584087694724108,0.3616581972035687,0.1506262401777918,0.9714627023370952,0.0,0.4081338913860146,0.0127619834413893,0.0289035036829259,0.8565397098042545,0.0125062767852494,0.0185010670941091,0.0379734386122595,0.0145070877644708,0.0090689721554932,0.0348429259471046,0.4879342686439004,0.0,COC(=O)C1CCCO1,2,1.570352769,COC(=O)C1CCCO1
3360,0.4426334539729779,0.9354317220470448,0.0288327164037292,0.2612192014810936,0.5778130957787486,0.0597974801701858,0.0117213664749872,0.0229552688756188,0.3471708560178084,0.4093017589474187,0.2132570165384081,1.0,0.4715547640349802,0.3566286719908184,0.1363143900309549,0.9469570899883358,0.0118500928581839,0.3823796924433943,0.0261597313266643,0.024338748829441,0.8566990121641557,0.0314999687694481,0.0306195863317365,0.2856327948366508,0.1508320116068511,0.0089544531264267,0.0348605906308552,0.4878635977883284,0.0,Cc1c(C)c2c(c(C)c1OC(=O)CCC(=O)O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2,3,1.879824692,Cc1c(C)c2c(c(C)c1OC(=O)CCC(=O)O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2
6499,0.5745714753539028,0.9352114937135227,0.0270432906431243,0.1202058362673545,0.5108313943318232,0.0588828911346929,0.135542144468127,0.0476754517345887,0.3488822516718065,0.4763376956899337,0.0674293429467406,1.0,0.6410516320111287,0.3572206575866348,0.1809285459163425,0.8521854324330055,0.0120961246183141,0.3877874435339954,0.0336236777356728,0.1140919895904325,0.8569538480350508,0.0514704013165773,0.0521435916251232,0.1033155777933128,0.0479309666602339,0.029405360275171,0.1745026612949629,0.4878627516744159,0.1006454357079599,CCCCOC(=O)N(C)SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2,1,3.858335132,CCCCOC(=O)N(C)SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2
786,0.4423402707348545,0.935423674860716,0.0177200657178487,0.2681810098386113,0.3724759575525594,0.047020697610018,0.006006530244914,0.0319833553461077,0.3491343562885002,0.4059540483928864,0.0385383564146769,1.0,0.5531765686800466,0.3618043413119137,0.1431190509625305,0.971957865050208,0.0057442031551818,0.4101878203432041,0.01607729746233,0.0,0.8565666589411959,0.0122566491390155,0.0253285869552487,0.0217098382663068,,0.0154817038650345,0.0348450738372514,0.4879225492860888,0.0,CCOC(=O)CC1(C)OCCO1,3,1.365976915,CCOC(=O)CC1(C)OCCO1
7716,0.5742607503554786,0.9388964280074262,0.0719016607612977,0.2503133021767827,0.552288640552616,0.0987570325603943,0.0660276192226763,0.0743833663559061,0.348908818262249,0.4334046376859258,0.0357528505756285,1.0,0.6845361784679802,0.356699876696156,0.2377898702652354,0.947201495780095,0.0749108221889605,0.5300839931136082,0.0652358973437976,0.1224713308363857,0.8560133494428891,0.0600812930556491,0.0656555447237003,0.1561316435108248,0.4796627286366337,0.0200161899427811,0.204001791219459,0.4879714848151829,0.0729968318891392,CN(C)[C@@H]1C(=O)/C(=C(\N)O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12,2,2.292205625,CN(C)C1C(=O)C(=C(N)O)C(=O)C2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4C(O)C3CC12
5873,0.5748643751908074,0.9378812286691228,0.0233140006730141,0.0242833613131547,0.3686341542655977,0.0351207343328839,0.1391548435679649,0.0295865942454717,0.3513512087939071,0.4543041295203617,0.0072276769817108,0.853383920378344,0.9290752121189984,0.3637236563854237,0.2578979383284388,0.8417353724377071,0.0173260121433718,0.5456257901908795,0.0337637614266984,0.0311036371654511,0.8541545998552852,0.0,0.0486891074448377,,0.0145070877644708,0.0,0.2040149895593396,0.4881193894216327,0.1014821758911482,COP(=O)(/N=C(\O)C(Cl)Cl)SC,1,2.702532205,COP(=O)(N=C(O)C(Cl)Cl)SC
11865,0.5744909785759347,0.9367952717941818,0.0,0.2481073789813695,0.4932316010612185,0.011091493833384,0.0119739183025794,0.0305499997847843,0.3524658694710761,0.3560025600454224,0.0491308074672149,1.0,0.4323205802264394,0.3565435601563473,0.1737629153574278,0.9466099958349088,0.0,0.5278646619421405,0.0,0.0524705134128119,0.604960474925644,0.0498399575377531,0.0076599856115607,0.2947135088134251,0.088255949006193,0.0597388311317389,0.017545804340658,0.5354780162857254,0.0626891328940117,CC[N+]1(CC)CCC(=C(c2ccccc2)c2ccccc2)C1C,2,2.448965722,CC[N+]1(CC)CCC(=C(c2ccccc2)c2ccccc2)C1C
9922,0.5877918635725325,0.7306642433223867,0.0265880163898731,0.286668552960896,0.4548830076087973,0.0230528101395801,0.0109625434734101,0.0173544552899103,0.3491458103238561,0.412919584682941,0.0389142321660431,1.0,0.6123709832450348,0.3572458512920705,0.1978653563774902,0.9500443789806564,0.0,0.4436240707457609,0.024123129972522,0.0529704682847307,0.8572746300355495,0.0225375006214616,0.0323466689410009,0.1099765274904353,0.0426488907383271,0.0155848804347312,0.0348578847889258,0.4869003281045652,0.1969746574556325,Cc1cc(C(=O)NNC(C)Cc2ccccc2)no1,1,3.464427584,Cc1cc(C(=O)NNC(C)Cc2ccccc2)no1
701,0.5890877096991762,0.711146783634206,0.0097864169916269,0.3708480953303589,0.2919750110318114,0.0,0.0057402844877437,0.0116102892652458,0.3523491959243575,0.2551053219923371,0.0409576424125007,1.0,0.5048191033865701,0.3619485385332511,0.1185585165489325,0.9736737821319948,0.0,0.5394655777214123,0.008879150877319,0.0499744688644416,0.7297398553600002,0.0,0.0126907242874218,,0.0048356959214902,0.0,0.0184097897268372,0.5301446079144007,0.2985991498472787,CC(C)=NN=C(C)C,1,2.423559582,CC(C)=NN=C(C)C
499,0.5772515413594175,0.941207257753948,0.0516241414121419,0.0315769812984435,0.5369655382459482,0.0557415262348305,0.1359128241769657,0.0385766401127713,0.3467875616159281,0.4363576384574291,0.0832937662622987,1.0,0.6746538114729379,0.3572479549457188,0.2001935386028371,0.8463985364340464,0.0159353717681372,0.443595964369734,0.0498482426680554,0.0816021877400204,0.8573475439115238,0.0313807737437074,0.0638946193591304,0.2061012852878498,0.0536872082406439,0.0368639181238641,0.1745499631606308,0.4868961412605547,0.166792496115875,Cc1cc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)no1,2,2.160886517,Cc1cc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)no1
8315,0.4422974546675624,0.935196903938047,0.0140659949721886,0.2653809603366258,0.4750782930252039,0.0353011962482369,0.0102080913108172,0.0251164715895361,0.3490696837020257,0.4135594091157214,0.1165604808610965,1.0,0.464645357656772,0.3579568318172629,0.1221824010975928,0.953484921894188,0.0,0.4148069978868748,0.0127619834413893,0.0576847491754266,0.8565668625311581,0.0,0.0182788260649381,0.0999504972476388,0.0228294064501294,0.0,0.0348414453810933,0.4879386207193199,0.0,COC(C)(C)CCCC(C)CC=CC(C)=CC(=O)OC(C)C,3,1.491987405,COC(C)(C)CCCC(C)CC=CC(C)=CC(=O)OC(C)C
5375,0.5956543939156005,0.7287859138770384,0.0127714325303351,0.298756155430247,0.483297953599253,0.0,0.066026091764593,0.0484041649072842,0.3548175761212613,0.346884578108014,9.134120781371808e-05,1.0,0.584164261605995,0.3570789486747937,0.2183752243209392,0.9492281458077868,0.0,0.4941920589114167,0.0115874355704818,0.1431585972764485,0.7346742849036716,0.0273101298413936,0.0341339668210067,0.1197880893323152,0.0067842240824074,0.0214916534691188,0.2040017869321803,0.5276554568181637,0.2419588584788876,Clc1ccc(N2CCN(CC=Cc3ccccc3)CC2)nn1,1,2.814115184,Clc1ccc(N2CCN(CC=Cc3ccccc3)CC2)nn1
6721,0.5741191442398834,0.7429790095408929,0.0060452503018666,0.2863038563737511,0.4595428125283894,0.0,0.0113731515153261,0.0314798062343212,0.6191976204358205,0.3071230634718558,0.0090066018551187,1.0,0.481660402953753,0.3570351130946087,0.192018444687307,0.9490256898328592,0.0,0.5506696145737591,0.0054848152870817,0.1145268778211588,0.7121056923888276,0.0155408083777263,0.0141267527503442,0.2014035829446618,0.0345428495674741,0.0261298989761007,0.0175073939772727,0.5355635971901719,0.1399525732610134,c1ccc(C(c2ccccc2)N2CCNCC2)cc1,2,2.703052235,c1ccc(C(c2ccccc2)N2CCNCC2)cc1
2117,0.4403908329173833,0.9378663007955008,0.00730814149132,0.0157046155270569,0.4906611204591771,0.0223844605761725,0.1437064351955495,0.0134201716986649,0.3516282227134624,0.3765773825592176,0.0282712311306783,0.8901678249827494,0.6652151865255221,0.3570405537381966,0.2398759545331208,0.8234989145533601,0.0056513233957859,0.5303155035750322,0.0307681255724573,0.0219728006738215,0.8535577457274071,0.0167359490870049,0.0390016465903798,0.1895652896940796,0.0391923478606474,0.0130272794573251,0.2040017937191746,0.4882729449243944,0.0,CCOP(=S)(OCC)SC(c1ccccc1)c1ccc(Cl)cc1,3,1.587605465,CCOP(=S)(OCC)SC(c1ccccc1)c1ccc(Cl)cc1
6428,0.5756401559495281,0.9389108258566145,0.014184762168689,0.26682367618988,0.4720067662158063,0.0126340903972739,0.0660274259355886,0.0293090664417496,0.3546964927971395,0.3543314224311276,0.0085390544487978,1.0,0.6182882037550533,0.3569121295506682,0.2685743036364116,0.9483859653252938,0.0056825382207575,0.5063070815403139,0.0128697401267936,0.1236207666174343,0.7184080992145704,0.0937348093008138,0.0262191789539926,0.2169785936004773,0.0540394116935326,0.0427845253200288,0.2040017861187476,0.4883121135260108,0.1348348313704041,OC1(c2ccc(Cl)cc2)c2ccccc2C2=NCCN21,1,3.354087087,OC1(c2ccc(Cl)cc2)c2ccccc2C2=NCCN21
4064,0.5740893717618463,0.765031573388501,0.033108335477741,0.2184482078652953,0.4979604482994231,0.0363584774466237,0.4201126534599941,0.0238464449461334,0.3472263337039948,0.4006019617270661,0.0095658209163945,1.0,0.7281198907892996,0.3572378322073268,0.3294317116545069,0.8652743303351617,0.0059250464290919,0.5170882737491346,0.0300389720012212,0.0847500132236549,0.8558337775202594,0.0234337045972246,0.0480286671789238,0.2026941051992138,0.1452361791575429,0.0109082781567651,0.99997381698377,0.4879123366017318,0.1038179653246199,Nc1c(I)cc(I)c(C(=O)N(CCC(=O)O)c2ccccc2)c1I,2,2.373701926,Nc1c(I)cc(I)c(C(=O)N(CCC(=O)O)c2ccccc2)c1I
8904,0.4422692914855166,0.7078149512023252,0.0104119242265286,0.3036445253617201,0.3495909769276073,0.0235816948864559,0.0065369305340913,0.0127756549743119,0.3490252688667878,0.3893123362854677,0.0678968903530615,1.0,0.4742502448818179,0.3613931799696826,0.1082736177748097,0.9703149513750816,0.0,0.4102336451915004,0.0094466694204486,0.0280895348853616,0.8565173432379335,0.0,0.0122410448324565,0.0258710025613917,,0.0,0.0348392629352598,0.4879543815522967,0.0,CCCCCCOC(=O)CC,3,1.324257755,CCCCCCOC(=O)CC
8119,0.5732471607377418,0.7301463332564537,0.0170589283239969,0.3456519869198954,0.3397011527746409,0.0118621935246749,0.0109631659352115,0.0059087712177403,0.3473598246578401,0.3342100446960805,0.0103079165089854,1.0,0.5779876282767465,0.3572089558126284,0.2048834598401712,0.9498755794028172,0.0,0.5265649628377485,0.0154774519135791,0.0492196822288101,0.85564148033337,0.0115556796277628,0.0114953027185091,0.0832281087273516,0.0239506741958061,0.0060459814369954,0.0348050514414409,0.4880211463275609,0.109785964037454,CC(=O)c1cccc(N)c1,2,1.859025855,CC(=O)c1cccc(N)c1
5961,0.3469402886455401,0.934969698303022,0.0,0.2399499495142385,0.2419520091259402,0.0,0.0665593941008101,0.009840400778366,0.3522354774096073,0.3252067742913513,0.0056875572180734,1.0,0.5845240895729156,0.3640870202506918,0.4352106317961742,0.981501166399972,0.0037644165305748,0.7336480089448439,0.0,0.0,0.5706538582431254,0.0,0.0219915663907375,,,0.0,0.2040351403638621,0.7961677386978154,0.0,ClCC(Cl)(Cl)Cl,2,2.3988465430000003,ClCC(Cl)(Cl)Cl
613,0.4426947817768987,0.744980030128945,0.0492052495100853,0.255506679666924,0.5369496245329464,0.0859802500002265,0.0106406191199571,0.0574612200848546,0.3472029676721389,0.4025443028649694,0.1236156745718537,1.0,0.5261856473557949,0.3576489663029921,0.1514347459033546,0.9520018529074196,0.0301598828158465,0.4131620377705952,0.044643594763025,0.0539789362881981,0.8566106933513212,0.0292216247283293,0.0413592748023206,0.3304134567012481,0.1985136700226238,0.0155316069663846,0.0348662418353775,0.4878636080042806,0.0,CCC(C)C(=O)OC1CC(O)C=C2C=CC(C)C(CCC(O)CC(O)CC(=O)O)C21,3,1.62786905,CCC(C)C(=O)OC1CC(O)C=C2C=CC(C)C(CCC(O)CC(O)CC(=O)O)C21
11636,0.5815750211713666,0.7543739239873244,0.0170787228567469,0.2916598353448383,0.3575809971143406,0.012180793724421,0.0660853314024009,0.0050394769050991,0.3473425426119896,0.445659724282813,9.134120781371808e-05,1.0,0.8082661720263407,0.3574462586662863,0.372388412345651,0.950764993781423,0.0048868076169572,0.5250298717620518,0.0154954113611465,0.0265388823119662,0.9952007602745744,0.0154168328399009,0.0296500499285263,0.0591963696329168,0.0345428495674741,0.0052359735152472,0.2040105993179344,0.4852884797934834,0.1141549373874797,O=[N+]([O-])c1cccc(Cl)c1Cl,1,2.633968632,O=[N+]([O-])c1cccc(Cl)c1Cl
10193,0.4422884754228933,0.936349872889009,0.0184207921772006,0.2513171552256487,0.408154871072349,0.0362157852837298,0.0080760541914473,0.0241081754330358,0.3490109016246314,0.3923937181660584,0.070397725317104,1.0,0.4827784193909291,0.3599944109264727,0.109831793732103,0.9634108848142628,0.0114335506228915,0.411235595067164,0.0167130619062157,0.0236892679203112,0.856520145051542,0.0,0.0179517564802914,0.0210798956867775,0.0299713482818298,0.0,0.0348408851862403,0.4879419830272936,0.0,CC(C)C(=O)OCC(C)(C)C(O)C(C)C,2,1.829948704,CC(C)C(=O)OCC(C)(C)C(O)C(C)C
6149,0.1271077390445893,0.5192160852986779,0.0,0.0948914793364171,0.5720835212648728,0.0,0.1390727475751219,0.0116935227170212,0.3524254231372972,0.2193174176975083,0.3237078424847454,1.0,0.3994488093031055,0.3609004955929674,0.1022565566428175,0.8350376256213318,0.0,0.6884105368652049,0.0181749609382015,0.0503346741482759,0.3162738203029651,0.0,0.0132905173007129,,,0.0,0.1753677759547267,0.7916629550390579,0.0,CCCCCCCCCCCCCCCCCCSSCCCCCCCCCCCCCCCCCC,3,1.7566854630000002,CCCCCCCCCCCCCCCCCCSSCCCCCCCCCCCCCCCCCC
944,0.4404800190494864,0.5141489642952747,0.0146162829826401,0.3209192299548134,0.3659626106181126,0.0468780054471241,0.0038550372675054,0.0534929605427216,0.6429846483398785,0.3005057633177772,9.134120781371808e-05,1.0,0.5372881108321136,0.3639608102002126,0.1227423945211071,0.9823698311234174,0.0,0.4939581452239967,0.0132612560837628,0.0,0.8537269961916382,0.0,0.0265745673598275,,,0.0,0.0347824453701291,0.4881875731726472,0.0,C1COCCOCCOCCO1,2,1.794249045,C1COCCOCCOCCO1
2611,0.5769656556729637,0.7108097220881717,0.0094182386824758,0.3027673948480583,0.3500410104895065,0.0,0.0094824924971556,6.257541731269304e-05,0.3252505949568041,0.3205229990761094,0.0678968903530615,1.0,0.4439570207137334,0.3585304990845421,0.1286501975780391,0.9564800209975494,0.0,0.5109290183451377,0.0085451051525655,0.0265811120099755,0.7230444809429437,0.0,0.0056569531482101,0.0413001809017478,,0.0,0.0177823950866556,0.5348788051941468,0.0968014898856252,CCCCCC/C(C)=C\C#N,2,1.944,CCCCCCC(C)=CC#N
4590,0.0965871040873751,0.7469009773970491,0.0,0.0498856367489584,0.3738548572876559,0.0,0.3194993148451632,0.0389309698048933,0.3543130021056768,0.2895595235462372,0.0302955215031551,1.0,0.6121723106584305,0.3269806740922703,0.2033472497817284,0.5128771554091146,0.0,0.6206977359098038,0.0146441335464521,0.0,0.429770753392091,0.0195360195360195,0.0413489210981523,,,0.1011570570012792,0.1650797313296454,0.8019456452652578,0.0,CB1P(C)B(C)P(C)B(C)P1C,0,4.203250524,CB1P(C)B(C)P(C)B(C)P1C
8869,0.5749787242400106,0.7391188472026822,0.010206061085928,0.3442232296133418,0.2991212361387174,0.0,0.0075095844742197,0.0101390340728975,0.3543465752026088,0.3219199334006175,0.0205244918101572,1.0,0.5477532620785761,0.3602189974916641,0.1837366804905151,0.9651979722477538,0.0,0.5143849055406127,0.0092598911657477,0.0542193706370654,0.7159654875350562,0.0146520146520146,0.0130850171577841,0.0210798956867775,0.0145070877644708,0.0036275888621972,0.0175933814788568,0.5353626767155403,0.3078764387722063,Cc1nccnc1C,2,2.246541955,Cc1nccnc1C
7974,0.5884494207610691,0.7295791779130105,0.0244224945070171,0.2736445378240701,0.4096665631561611,0.0244962839219488,0.0076816421060121,0.0236488222515836,0.3473273040488369,0.4390307201565487,0.0671547947604707,1.0,0.5681863171681838,0.360363381255145,0.133090868889821,0.9652970166071744,0.0059250464290919,0.5778837100043385,0.0221583664086492,0.0286317194552897,0.8556592628463682,0.0063445084526332,0.0243712646211548,0.0699039917046174,0.0140064392381388,0.0222143542724669,0.0348385789946733,0.4879528153208022,0.1652376521193834,C/C(=N\NCCC1CCCCC1)C(=O)O,2,2.611,CC(=NNCCC1CCCCC1)C(=O)O
2248,0.4411690501796765,0.7484302402058536,0.0219244244739602,0.2248748550691206,0.4412575515112525,0.0703170081706861,0.6409257713875949,0.0720508831794645,0.352425423131712,0.4410160701203642,9.134120781371808e-05,1.0,0.5833616189604306,0.3606505377959032,0.1432844632416026,0.4916835840533889,0.0,0.379194108794382,0.0198918841256442,0.0933109114963534,0.8547585535803884,0.0,0.0443301494090557,0.0531780261508003,0.0145070877644708,0.0,0.1399038455931408,0.4881199197396053,0.0,COCCOC([SiH3])=C(OCCOC)OCCOC,2,2.146737172,COCCOC([SiH3])=C(OCCOC)OCCOC
6225,0.4402078045793709,0.9383666057991256,0.0146162829826401,0.0252491160518297,0.4235624393316914,0.0407252415739739,0.6411169143913364,0.0346789758198355,0.3538196586777875,0.4015821273583061,0.0773768100964919,1.0,0.6121723106584305,0.3673770600141551,0.2006271926343362,0.4902657506584983,0.0339897604109357,0.4402738339357356,0.0132612560837628,0.0,0.8540003959028932,0.0,0.0550177570727014,,,0.0,0.1399666051931106,0.4883255386550023,0.0,C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1,3,1.4721570030000002,C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1
11672,0.5911485917455053,0.942283618735743,0.0264494546606227,0.0312249407562057,0.4005006491384014,0.0208265225705754,0.1359126863006375,0.0201586543702085,0.3417932371801659,0.4365210281089822,0.0175316273635084,1.0,0.747946171805917,0.3572277495224265,0.2256426932031642,0.8463994046916673,0.0099489743934044,0.5523002179571115,0.0270074172518453,0.0308318529378149,0.8586199810422391,0.0109890109890109,0.0372831295979772,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.1745499560061406,0.4858756623367484,0.1729362720344271,Cc1ccc(S(=O)(=O)N(C)N=O)cc1,2,1.899548958,Cc1ccc(S(=O)(=O)N(C)N=O)cc1
8310,0.5751416218580603,0.7659105005686656,0.0421306835052158,0.2889677413449539,0.4854416794456805,0.0354247838441305,0.0120798719034097,0.0162971983125401,0.3472472312112227,0.4550695911436845,0.0292568759261472,1.0,0.6366369141716723,0.35630621223803,0.2482041233431223,0.9452161431732544,0.0059250464290919,0.3918004615679429,0.0382248882024388,0.0,0.8560796939069865,0.0403806786002909,0.0370461317679603,0.1783762741444952,0.2151799906548435,0.01152516561185,0.0348493924202362,0.4879002919062216,0.1088728744325688,CC(C)c1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1,3,1.474650342,CC(C)c1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1
9208,0.4422798969778558,0.7649390260696416,0.0184207921772006,0.2905314336861025,0.4015157095502732,0.0362157852837298,0.0661213509919151,0.0184461569584878,0.3473013200364084,0.4440578597295838,9.134120781371808e-05,1.0,0.7299620361471288,0.357246291775852,0.3516564493422617,0.9495653245560356,0.0059250464290919,0.3788196295238891,0.0167130619062157,0.0,0.8556739943540684,0.0170854433834619,0.0351490834305861,0.0406282829902864,0.1230345725155868,0.0039269801364354,0.2040193814040334,0.4879377371835774,0.0,COc1c(Cl)cc(Cl)c(Cl)c1C(=O)O,1,2.930242452,COc1c(Cl)cc(Cl)c(Cl)c1C(=O)O
1166,0.5737775578291464,0.7717592969028633,0.0378075575526039,0.218309486368567,0.4731993217515357,0.0482206709712987,0.420112622507133,0.0232019282217805,0.3468282099857867,0.4308144690552274,0.0301818480500531,1.0,0.7814577407189107,0.3570691892831995,0.3277936120922295,0.8652740144125824,0.0059250464290919,0.5484338655017078,0.0343025448537202,0.1447871653895006,0.856000201075523,0.0162525480881163,0.0534389171660855,0.0443917105824327,0.2035213370740614,0.0034008645583099,0.9999738163064602,0.4879009286849883,0.1170418605031051,CC(=O)NCc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I,3,1.952821492,CC(=O)NCc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I
9589,0.4426145836834729,0.7269791628485621,0.0251786456580692,0.1187189458661382,0.3680673117731149,0.0480779788084048,0.1356640686257735,0.0356029958414555,0.3468372663510035,0.4502395887894748,0.0287893285198262,1.0,0.6392106298984782,0.3619790604697723,0.1744899727491599,0.8490514933013368,0.0179088019548725,0.4257638963741614,0.0319318977748244,0.0583792032532485,0.8566167649086706,0.0,0.0295794736051253,0.0338304877830428,0.0239506741958061,0.0,0.1745026045067811,0.487861803219335,0.0,CSCCC(OC(C)=O)C(=O)O,2,1.914618864,CSCCC(OC(C)=O)C(=O)O
737,0.5742288923784276,0.7033559763205895,0.0012826857222035,0.3007939675512687,0.3491861812274848,0.0,0.0068151849415751,0.0258805895575799,0.352424071510388,0.1967707887242103,0.0671547947604707,1.0,0.4093104798609871,0.3611718838888705,0.0808611969670794,0.9692528745058584,0.0,0.5306679815050368,0.001163772202367,0.0,0.7117719246752724,0.0,0.0065943096432431,,,0.0,0.017520053525048,0.5355400842432496,0.1128414857802138,CCCCCCCCN(C)C,1,2.735833641,CCCCCCCCN(C)C
4896,0.5746750556597664,0.9352011693017964,0.0147667214315406,0.2593785783580377,0.4484788942046966,0.0355877777553328,0.0071415306182917,0.0432715628514114,0.3472941973075115,0.4818213706225659,0.1050527135947942,1.0,0.4750162401208785,0.3609918883523003,0.0977065078540225,0.9683679603423488,0.0059250464290919,0.5299864281175044,0.013397747885275,0.0,0.8556541479830825,0.0,0.0184663629496215,0.0250588504318571,,0.0,0.0348385889900722,0.4879528355299406,0.0719494660538784,CCCCCCCCCCCC[N+](C)(C)CC(=O)O,1,3.584033246,CCCCCCCCCCCC[N+](C)(C)CC(=O)O
10351,0.4413918932142397,0.9375005525127929,0.0067578534808685,0.2528862500130002,0.3589373453092376,0.0118621935246749,0.0102532374374251,0.0064171610508044,0.3417698452742431,0.314651096803572,0.0496900265284907,1.0,0.4497614344806672,0.3583934636249581,0.137121464666508,0.955656049803345,0.0,0.5331284854114646,0.0061313553995079,0.0280895348853616,0.8546094541272633,0.0411818340187519,0.0056966107373915,0.0583700646296709,0.0072535438822354,0.0475453624127408,0.0348049523527094,0.4880212552052694,0.0,CC1=CC[C@H](CC=O)C1(C)C,2,1.881490221,CC1=CCC(CC=O)C1(C)C
2876,0.4395888481497421,0.9354816730155114,0.016017735901344,0.2721449362068335,0.3343196884589607,0.0252681807945478,0.011956460997178,0.0217108366686324,0.3524140055363588,0.3121703263896377,0.0574873158318387,1.0,0.499055807033069,0.3561977406645178,0.1308306214778949,0.944884076997749,0.0111190446813847,0.5215720048694312,0.0145327849715342,0.0,0.7123605931701705,0.0,0.011108522847921,,,0.0,0.0347446080599044,0.4882607786375946,0.0,CC(C)(O)C#CC(C)(C)O,3,1.198650979,CC(C)(O)C#CC(C)(C)O
5629,0.99698180255038,0.9675919338209688,0.0279102911775767,0.2404517424925425,0.5766459581617206,0.0886131177003082,0.0117923293739353,0.0125496309682145,0.352433303706145,0.4986481685314011,0.0263089590090474,1.0,0.6709682383590603,0.3569023563183669,0.2649183519159833,0.9483355683123076,0.0286802549753973,0.4109416481694113,0.0253228210700238,0.0497618667987381,0.9970835482639134,0.0426990998149904,0.0592593416331216,0.3402403275966586,0.064806327467693,0.024183925747982,0.0609034571695056,0.4130334780153507,0.05952011509164,Nc1ccc(Oc2ccc(C(c3ccc(Oc4ccc(N)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1,2,2.587607944,Nc1ccc(Oc2ccc(C(c3ccc(Oc4ccc(N)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1
437,0.4398903341640996,0.937638541846974,0.00365407074566,0.0148171240500369,0.4105056042015187,0.0111922302880862,0.1437424628639082,0.0191273706652275,0.3503872197369321,0.3150549921357258,0.0073150520623366,0.9260464437651486,0.7516287027612294,0.3574705815620116,0.2727169925302713,0.823001911603355,0.0054260711863822,0.5162499542859822,0.0365402920206174,0.07449298885749,0.8531342644756571,0.0125062767852494,0.0380094906456575,0.0777091382754388,0.0048356959214902,0.0060459814369954,0.2040017928542027,0.4882573267251654,0.0,COP(C)(=S)SCSc1ccc(Cl)cc1,0,3.984050874,COP(C)(=S)SCSc1ccc(Cl)cc1
10486,0.5771401648030354,0.5254173159943495,0.0188364773649517,0.4256307857024721,0.2363822512865371,0.0,0.0086316013965156,6.257541731269304e-05,0.3250245820490595,0.3562360137487211,9.134120781371808e-05,1.0,0.5845240895729156,0.3591805169346271,0.3319348261766807,0.9599618624288174,0.0,0.5096587105000452,0.017090210305131,0.053162224019951,0.7232703615189316,0.0,0.0112581581557316,,,0.0,0.0177939106039625,0.5348318923486418,0.3531898708601989,N#C/C=C/C#N,1,2.772,N#CC=CC#N
875,0.5740533515940502,0.7272369077631926,0.0240582751044161,0.2990530019747246,0.4581703722286776,0.0371303743192227,0.0071497108797837,0.0479011137506748,0.3491177166108699,0.3312435089644723,0.1050527135947942,1.0,0.5026163879999537,0.3609886075966471,0.1058713067973349,0.9683405190427388,0.0,0.5014479223327719,0.0218279125734092,0.085352973795941,0.8556512226576287,0.0,0.0244253055147344,0.0475656198160911,,0.0,0.0348079755075878,0.4880064447563446,0.0674096015067779,CCCCCCCCCCCC(=O)N(CCO)CCO,2,2.027189484,CCCCCCCCCCCC(=O)N(CCO)CCO
7245,0.4405171321583969,0.937862477457308,0.00730814149132,0.0157045482271998,0.4265516269003675,0.0223844605761725,0.1437066900884802,0.0303582028151637,0.3513661433293255,0.3743084263802119,0.0517549982951197,0.9047126478176504,0.673135215975809,0.3591059895736533,0.2077149942155101,0.8234985621077934,0.0056513233957859,0.5259725718153982,0.0398556060415581,0.1311088851057406,0.8535440586032425,0.0220989586662641,0.0391047440569511,0.0998145112980487,0.0239506741958061,0.046594820899154,0.1749165818685745,0.4882537473362435,0.0,COP(=S)(OC)SC1CCC2C=CCC1S2,2,2.471906038,COP(=S)(OC)SC1CCC2C=CCC1S2
12018,0.996523473284196,0.9361518443064816,0.020732793602407,0.2753937468559219,0.4738383604668914,0.0564873525745751,0.0660273769893945,0.0050394769050991,0.3472801623942508,0.4656727035741508,0.009205005846731,1.0,0.7980001088947246,0.3572587659041704,0.3189527726123384,0.9499312216031752,0.0165395143415544,0.4138205658846141,0.0188107253820872,0.0530777646239325,0.9966666793198437,0.0226121039630577,0.0476714032487517,0.167951697264695,0.0447012572688559,0.0112819549522427,0.2040017870992756,0.4131883335882185,0.0600502685016055,O=[N+]([O-])c1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1,2,2.50194886,O=[N+]([O-])c1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1
5739,0.5749777488213919,0.7522713156895217,0.017838832914349,0.2743223992326594,0.5264098513868758,0.0243535917590549,0.0112520639953866,0.0426666627231018,0.3548122002221371,0.3561298921251228,0.0569382194592989,1.0,0.5275301678692851,0.357203601116674,0.1832526596254219,0.9498535685834616,0.0,0.3802853462908584,0.0161850541477344,0.0810600031700924,0.8536018933614788,0.0430589094845039,0.0268765941228004,0.2681097578661345,0.0455658036793686,0.0323505142534753,0.034756891573935,0.4882139355903159,0.0952128993513015,OC1=Nc2cccc(OCCCN3CCC(Cc4ccccc4)CC3)c2CC1,2,2.578084242,OC1=Nc2cccc(OCCCN3CCC(Cc4ccccc4)CC3)c2CC1
12614,0.5763366246238724,0.7277036374203638,0.0331756368890912,0.0958203026152242,0.5092690289102467,0.0476618015567111,0.1390251115906157,0.0804247131165706,0.3488819771525246,0.4945879240390092,9.134120781371808e-05,1.0,0.8026314261207056,0.3637744253961498,0.2559868207433489,0.8362630941639179,0.0120961246183141,0.5427626567504343,0.0846249169375549,0.3087368338765925,0.8572081914244312,0.0126890169052664,0.0921509394774417,0.0530978544392443,0.0154739299563661,0.1154291707717427,0.17536899367693,0.487599696278987,0.1979258833571247,CN(SSN(C)C(=O)ON=C1CSCCS1)C(=O)ON=C1CSCCS1,1,3.472301079,CN(SSN(C)C(=O)ON=C1CSCCS1)C(=O)ON=C1CSCCS1
1940,0.4422702041950102,0.936648487975001,0.0104119242265286,0.202002363576414,0.3959294678755323,0.0235816948864559,0.209410361270881,0.019313102142287,0.349077914220557,0.4090155842285485,0.049016149398348,1.0,0.6773267710175536,0.3608513829996954,0.2624881400843779,0.9665435027758644,0.0064191036720972,0.4157960443653692,0.0094466694204486,0.0,0.8565236132937044,0.0,0.0347010420666486,0.0193631205988878,,0.0,0.5909250719614378,0.48795436485198,0.0,CCC(Br)(CC)C(=O)OCC(Br)(Br)Br,2,2.264627069,CCC(Br)(CC)C(=O)OCC(Br)(Br)Br
11730,0.5737778253861807,0.7609308248770438,0.0310497040717353,0.3140788999720976,0.5121530119488156,0.0363584774466237,0.0125163189141747,0.0237836431483267,0.3472649032159995,0.3935593085552682,0.0197823962175663,1.0,0.5815738075844644,0.3559011505621439,0.2311940474916916,0.9434352326174752,0.0,0.5501616415684891,0.0281711894542123,0.107365743765289,0.8558212822821422,0.0343812930436465,0.0308067017334897,0.289537722378183,0.1090756935777052,0.0166264489517376,0.0348171437459155,0.4879708661074319,0.0961049931091694,CC(=O)Nc1ccccc1CCNC(=O)c1ccc2ccccc2c1O,2,2.036930661,CC(=O)Nc1ccccc1CCNC(=O)c1ccc2ccccc2c1O
7962,0.995656334996714,0.768828817227142,0.0200637383954551,0.3169631134664352,0.4604561109213493,0.0108623524961243,0.0108753438037034,0.0149877504587259,0.3490726572437804,0.444391401705677,0.0197823962175663,1.0,0.6599802314172856,0.3574187824579178,0.2505610788362617,0.9510078929073548,0.0,0.4946992646847709,0.0182036960543093,0.050673107861276,0.9951925139178176,0.0622639823490518,0.0329619637104052,0.1843081284285853,0.082451171328256,0.0230110739429111,0.0608287759640651,0.413259597969303,0.2097181012172456,CCc1nn(-c2ccc(F)cc2)c2c(=O)[nH]ccc12,1,2.8360000000000003,CCc1nn(-c2ccc(F)cc2)c2c(=O)[nH]ccc12
2571,0.4539782085284913,0.9366813764682648,0.0233258773926641,0.2622287877140541,0.3230699061710849,0.0494529186690243,0.0064441008226171,0.0220870079004234,0.3538278431982748,0.3470720321171899,0.0470777413106158,1.0,0.5718430205929839,0.3614166382256682,0.1359927479624532,0.970174155101728,0.0114884063103636,0.593932877206625,0.0211634130134156,0.0,0.8674367523090053,0.0466224251331789,0.0243216790203801,,,0.0185611850286836,0.0356030015095975,0.4829874837085807,0.0,CC1(O)CC(C)(O)OO1,2,1.67,CC1(O)CC(C)(O)OO1
7824,0.442270470070387,0.706958924747082,0.0104119242265286,0.342675595134001,0.3318543912398896,0.0235816948864559,0.009680072196068,0.0127756549743119,0.347335846848207,0.3920067016871533,0.0205244918101572,1.0,0.5152304521268286,0.3583842023683163,0.1556474179047399,0.9556048944267838,0.0,0.4145526258546569,0.0094466694204486,0.0302896683678868,0.8565171618255396,0.0,0.012045256857791,0.0173136086378748,,0.0,0.0348392764592378,0.4879543781252689,0.0,C/C=C/C=C/COC(C)=O,2,1.535,CC=CC=CCOC(C)=O
10741,0.4422540665867791,0.7627540367419795,0.0147667214315406,0.1184287757307014,0.4380542589002535,0.0244962839219488,0.1356454340573805,0.0170744426346019,0.3473353410024021,0.4092112009445389,0.015991507599871,1.0,0.6464067318996539,0.3558738321777618,0.2792015168437401,0.8493214155858789,0.0059250464290919,0.5610943711098422,0.0224852283543758,0.0471401377479595,0.855654337009407,0.0238257151526781,0.0237922862715529,0.1954104797116012,0.0666130185854964,0.0104719470304945,0.2040017862635887,0.4879529564778836,0.0,O=C(O)CSc1cccc2cccc(CCl)c12,2,2.028162791,O=C(O)CSc1cccc2cccc(CCl)c12
4628,0.5775930144902495,0.7202871913198022,0.0352461450147469,0.294454794645454,0.4441341522653612,0.0235816948864559,0.066024592049862,0.040613945810364,0.3490937450456525,0.4191559080747047,0.039656327758634,1.0,0.712257676750973,0.3622026724754785,0.1856868075430822,0.9744360196975068,0.0,0.4117164153824126,0.0319785923384996,0.0264315859727644,0.8565193706124533,0.0144410045370474,0.0516112112779435,0.0329693290862348,0.0445389845796447,0.0024334605870882,0.2040017856596845,0.487953890069347,0.3508253317229233,CCOC(=O)CNc1nc(Cl)nc(NC(C)C)n1,3,1.534222891,CCOC(=O)CNc1nc(Cl)nc(NC(C)C)n1
9483,0.5742289927786046,0.7395582912602582,0.0012826857222035,0.2964889516877664,0.3566966470951285,0.0,0.0660272510021274,0.0192645932147105,0.3529491530303429,0.3077339350894074,0.0097486974477096,1.0,0.5505208826029978,0.3572707228773646,0.191371727224728,0.9500193488286404,0.0,0.5354403246992008,0.001163772202367,0.0506045201291112,0.711774442781927,0.0125062767852494,0.0124944590284794,0.0732731466857112,0.0145070877644708,0.0060459814369954,0.2040017825787936,0.5355400865286188,0.1135094850842587,CN(C)Cc1ccccc1Cl,2,2.168868823,CN(C)Cc1ccccc1Cl
8242,0.5769662318901154,0.7544343567142936,0.0161760921633444,0.2916563907358852,0.3731245143960355,0.0118621935246749,0.0660854414854551,0.0059087712177403,0.3253060046755461,0.4091682361783648,9.134120781371808e-05,1.0,0.7234712182118349,0.35723083167253,0.4040060454533428,0.949668528501208,0.0057403656146025,0.5251709465125498,0.0146764605520734,0.0,0.8556475203503525,0.0154168328399009,0.0231182124160751,0.0950079472049856,0.0575264994862477,0.0052359735152472,0.2040105999310906,0.4880211320955236,0.0888870261840061,N#CC(=O)c1cccc(Cl)c1Cl,1,3.314310374,N#CC(=O)c1cccc(Cl)c1Cl
1400,0.5764809551363672,0.7613113080970152,0.0626338605277222,0.1140740289091913,0.5139299859695455,0.0611039672604722,0.1358801019538692,0.0615866418971944,0.3418005097413694,0.4437502643177467,0.016936217706955,1.0,0.7943804312229733,0.358077733059589,0.2751480835882373,0.8451084926641647,0.0289828823135057,0.5289570236267684,0.0760582604479085,0.0487038047960944,0.8560116309828562,0.0993520480548406,0.0755447719831246,0.0972317484933632,0.1891528976597225,0.0955818070392029,0.1745175796463329,0.4876813775448786,0.2392338750522626,C=CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NO)c3csc(N)n3)C2SC1,3,1.848872801,C=CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NO)c3csc(N)n3)C2SC1
12461,0.4434078859931145,0.9411436669669828,0.0215245749124091,0.0322103313582122,0.483242664663305,0.0320905086442613,0.1359166973142278,0.013174307200049,0.3456255691169467,0.4503015465206562,0.0845950809161654,1.0,0.544125956082243,0.3558080268307679,0.1836111216556178,0.8461921182931268,0.0100431069485116,0.5570014680907357,0.0225391066970779,0.0,0.8550259927521997,0.0232412053999402,0.0240049623042423,0.1628796028947085,0.0628104440521866,0.0097704595929938,0.1745516932287746,0.4879633470671506,0.0,CC(C)(C)c1ccc2cc(C(C)(C)C)c(S(=O)(=O)O)cc2c1,2,1.878092665,CC(C)(C)c1ccc2cc(C(C)(C)C)c(S(=O)(=O)O)cc2c1
5336,0.4399193340149354,0.7216717784703419,0.032035471802688,0.1188740172170047,0.4365466405210457,0.0505363615890956,0.1356457244634475,0.02071102402176,0.3544712532222347,0.3779339658445328,0.0145387629168595,1.0,0.6371042916026018,0.3574397511072321,0.2709314966208369,0.8492519652930189,0.0,0.6238412214825234,0.0381530504121692,0.0959108666603672,0.7127460099783565,0.0323859843376568,0.0302521248360509,0.1764390836034692,0.0674736962505727,0.0104719470304945,0.1745016982251519,0.4882606762602642,0.0,Oc1cc(O)cc(Sc2cc(O)cc(O)c2)c1,2,1.765960178,Oc1cc(O)cc(Sc2cc(O)cc(O)c2)c1
12443,0.5749763689930394,0.7459263072614288,0.0209426156495575,0.3351521814586528,0.4647654045672178,0.0244962839219488,0.0111620687961132,0.0317899880936451,0.3473227255399079,0.4283131237471551,9.134120781371808e-05,1.0,0.5857938063517542,0.3572239099343632,0.2241633264544802,0.95000270983896,0.0059250464290919,0.4636370639463745,0.0190010955263016,0.1137320071897449,0.8556596685015844,0.0188198835219952,0.0248988108120288,0.1847451604142704,0.0450107304231596,0.012091962873991,0.0348386019666418,0.4879527537115852,0.1272552133220348,CN(C)c1ccc(C=Nc2ccccc2C(=O)O)cc1,1,2.729676567,CN(C)c1ccc(C=Nc2ccccc2C(=O)O)cc1
2960,0.6044316341245095,0.9378615426905964,0.0262237969872721,0.0157232480186139,0.4737678852073717,0.0223844605761725,0.143706256615796,0.028577250414587,0.3490791028391968,0.4369114407707515,0.0291962032545843,0.8882789772693622,0.7816872194705878,0.3568792930443786,0.2343667826489874,0.8235013767974947,0.0056513233957859,0.5102243898648064,0.0479301736678579,0.0,0.855715388282226,0.0246544855634867,0.0599524695501048,0.0862088257521632,0.0345428495674741,0.0084794420240837,0.1749161575248797,0.4880011927046185,0.1887446261339444,CCOP(=S)(OCC)SCn1nnc2ccccc2c1=O,0,4.69320669,CCOP(=S)(OCC)SCn1nnc2ccccc2c1=O
9067,0.4425975674931852,0.708206925833993,0.0208238484530572,0.2710812775715328,0.3931992222765287,0.0471633897729119,0.1356101774104053,0.0371196818310198,0.3488289816566904,0.4073184955558592,0.0190403006249754,1.0,0.6583267817980005,0.3620551850074173,0.1865371401358382,0.8506575315851624,0.0,0.4103463363856466,0.0467664014654908,0.0,0.8568305084251657,0.0,0.035800421415167,0.0493196665712042,0.0020724411092101,0.0,0.1745070684799225,0.4878635273749907,0.0,O=C(CS)OCCCCOC(=O)CS,1,2.76972369,O=C(CS)OCCCCOC(=O)CS
1575,0.578064326366633,0.74297156021691,0.0162631881074447,0.2981285642683713,0.436991994889041,0.0,0.0660273466929849,0.0046793881286322,0.325250585087519,0.3814842331136523,0.0097486974477096,1.0,0.6105329258383572,0.3572708063086168,0.2824312923130287,0.9500424189823804,0.0,0.4591150087241463,0.0147554821213699,0.0777142054476439,0.7254388984688481,0.0228668157037336,0.0255756018389312,0.1380063344769266,0.011514283189158,0.011453671630525,0.2040017849416218,0.5347430329962218,0.2184110303274168,N#CN=c1ccccn1Cc1ccc(Cl)cc1,1,2.687880179,N#CN=c1ccccn1Cc1ccc(Cl)cc1
7611,0.9960904332444572,0.7522514479484442,0.0347196104435954,0.0568304729618362,0.5134582320294989,0.0681471951512777,0.1356889053868258,0.0363186104703806,0.3524347467267403,0.5411138177931106,0.0264485182166823,1.0,0.7710971886797082,0.3574151933138607,0.2335027650773316,0.8488190104159029,0.0231125214496344,0.2662525883580556,0.0315008710332069,0.0801874499424652,0.9956797031285144,0.0525354351893611,0.0642321776341615,0.1663003491967326,0.1021653664011263,0.0288979067535209,0.1745082577073393,0.413223788103213,0.149016557018613,COc1ccnc(C[S+]([O-])C2Nc3ccc(OC(F)F)cc3N2)c1OC,2,2.712582093,COc1ccnc(C[S+]([O-])C2Nc3ccc(OC(F)F)cc3N2)c1OC
2945,0.5756619184215037,0.7433302922271884,0.0255230705279201,0.3259573258104746,0.4013580809189805,0.0237243870493498,0.0082127622051062,0.0411684427912904,0.341756506928226,0.4032528569029601,0.0197823962175663,1.0,0.6493562355770981,0.3596919026983469,0.1795809852633806,0.9620337954790272,0.0059863973747327,0.5297546137813378,0.0231569116933962,0.0572634389105794,0.8558506852429801,0.0176028829360802,0.0319576881449848,0.064841172515822,0.0217606316467063,0.0038476390257247,0.0348150306957642,0.4879713052627081,0.2718361515254061,C=CCN1C(=N)CC(=O)N(CC)C1=O,2,1.928800922,C=CCN1C(=N)CC(=O)N(CC)C1=O
458,0.9965231374253812,0.9361524147486322,0.0113541439854312,0.2270288628349386,0.4386921848738424,0.032587057488373,0.209253983137453,0.0101390340728975,0.3529959437989751,0.5011485742456783,0.009205005846731,1.0,0.8561951913205198,0.3573591191535505,0.4973208742316408,0.9495378992134416,0.0119117249191058,0.5731300220776521,0.0103015391246565,0.0,0.9966166330107944,0.0534290731485759,0.0539079585017937,,0.1578272880352551,0.012526341759891,0.5909140115507681,0.4131886343694581,0.1507269510614239,FC(F)(F)c1nc2c(Br)c(Br)c(Cl)c(Br)c2[nH]1,0,4.739996238,FC(F)(F)c1nc2c(Br)c(Br)c(Cl)c(Br)c2[nH]1
4027,0.5760514232396854,0.9363756166195708,0.0324749104297393,0.2522436820374887,0.4891922603687855,0.0592747891894864,0.0088347617189955,0.037429091472874,0.3417427410800883,0.416631677800743,0.0591645062370716,1.0,0.5754744106116029,0.3593830289767399,0.1645456112588301,0.9602980228697364,0.0287883101342958,0.4063181605848395,0.0294642696790646,0.0280895348853616,0.8566944033010182,0.0178018251803365,0.0370457950063098,0.1070298751812797,0.115246899182363,0.0064127317095412,0.0348551297054637,0.4877138563167553,0.0548404807334152,C=CCON=C(CCC)C1C(=O)CC(C)(C)C(C(=O)OC)C1=O,2,2.155616804,C=CCON=C(CCC)C1C(=O)CC(C)(C)C(C(=O)OC)C1=O
8563,0.5815884204565684,0.7529943177827569,0.033492349413092,0.2967125230047767,0.4852465560286432,0.024042987249096,0.0660274447334681,0.0234008097904514,0.3472818598714279,0.428278880943239,9.134120781371808e-05,1.0,0.7144295161547067,0.3569889664119871,0.3010818318914199,0.9488083649149998,0.0048868076169572,0.5211048093425794,0.0303873852840286,0.1237280629566361,0.9952014947917844,0.0261458908480025,0.0435572001826575,0.2381123744593389,0.1230109969378057,0.0112819549522427,0.2040017870751573,0.4852871777360612,0.1741725639662359,O=C1CN=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N1,3,1.499253165,O=C1CN=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N1
9596,0.6089626336152361,0.7641322642261026,0.0501751816148379,0.3133938470861098,0.5465542996380074,0.011719501361781,0.0119460025629016,0.0478935797278489,0.3490855109169074,0.4366578920499882,0.0193148488112453,1.0,0.6507181936961984,0.3565303356579967,0.2576452293751854,0.94655567507851,0.0,0.4936137388707767,0.0455236076938273,0.1078706697096948,0.8557014010815979,0.0586886574306397,0.0667745765337892,0.3238808884817622,0.135836931736086,0.0231976174669111,0.0348073649053468,0.4880080699685101,0.3312502556846098,COCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)nc2nc[nH]n12,1,3.140328883,COCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)nc2nc[nH]n12
10599,0.595630223919924,0.9378577106363324,0.0175142025772481,0.0157234339594347,0.4116500202997973,0.0223844605761725,0.1437071195917526,0.031069177177805,0.3513588270346932,0.375823254199194,0.0149837148116692,0.901031934302626,0.849027383038147,0.3639116361163675,0.2634363991037138,0.8234994503202283,0.0056513233957859,0.5260402667568411,0.0592589931933693,0.0622072743309023,0.8535446374345295,0.0176865462444915,0.0584107725004659,0.0149057371868254,0.0072535438822354,0.0257489022073329,0.1749170605247348,0.4882536177045253,0.1680182018542972,COP(=S)(OC)SCc1nnc(SC)s1,2,2.445,COP(=S)(OC)SCc1nnc(SC)s1
2194,0.6152971797824687,0.9401549541112172,0.0266751123339733,0.0283463551059923,0.4379975356046043,0.0112944136475237,0.1358449383963561,6.257541731269304e-05,0.3413773528592412,0.5393396155891498,9.134120781371808e-05,0.8557708053928142,0.6788516993456919,0.3574703693286831,0.2606870230630546,0.866721905799526,0.0072385483942156,0.557823016556644,0.027725795154541,0.0464121469857293,0.8536852120120624,0.0089724899003046,0.0320638212946736,0.1042948137152223,0.0072535438822354,0.0139625960406593,0.1650790673696333,0.4881797503447286,0.20383690575178,N=[N+]=NP(=O)(c1ccccc1)c1ccccc1,1,3.007559315,N=[N+]=NP(=O)(c1ccccc1)c1ccccc1
874,0.5740437369808655,0.7051250223705322,0.0049367564678635,0.3169958182963295,0.2985561108916494,0.011719501361781,0.0039903691203514,0.0382214061728041,0.3527273962298491,0.2640908393090517,0.0103079165089854,1.0,0.5311407948452007,0.3636522567584901,0.1041398126835463,0.9816663635228732,0.0,0.4960609371145227,0.0044790862233077,0.0572634389105794,0.8532390902461682,0.0063445084526332,0.0137063036714888,,,0.0099345612458998,0.0347525385066253,0.4882404125449988,0.1672573033068762,CCN1CCOCC1,2,1.816343121,CCN1CCOCC1
7871,0.4401942498680344,0.7042522008949746,0.0153170094419921,0.2797339219497047,0.380026975122023,0.0360730931208359,0.0069896336082202,0.0386186782718051,0.3524254227244773,0.2924321386300695,0.0394734512273189,1.0,0.4836880229447246,0.360953892304104,0.0980147177213608,0.9681543337118558,0.0,0.4947003637520448,0.0138970205276485,0.0289035036829259,0.8534051405931986,0.0,0.018780861533833,0.0336446752756174,,0.0,0.0347683916086469,0.488189057492608,0.0,CCCC(C)COCCOCCO,3,1.574,CCCC(C)COCCOCCO
5679,0.5747140523831586,0.7107266751989473,0.0118608840238326,0.3674857328269604,0.2985561108916494,0.0118621935246749,0.0094265359109618,0.0114553903785968,0.3418446365071382,0.3722321207828923,9.134120781371808e-05,1.0,0.6290768411273027,0.3585507001982529,0.255705321545666,0.9566404267456028,0.0,0.5344723759253862,0.0107613009823817,0.0271096853185327,0.8546119405090467,0.0063445084526332,0.0123577310598443,0.0392661070671372,,0.0054076901935295,0.034804950204278,0.4880212264168264,0.1558112041501554,O=Cc1ccccn1,2,2.262682262,O=Cc1ccccn1
4705,0.6090205036636085,0.7395861654358211,0.0314931016053365,0.0575475503055699,0.4450005376492352,0.0112639860736859,0.135712358059894,0.0417612705023868,0.3545177272269904,0.3860424351453851,0.0245908308473938,1.0,0.7371973552608043,0.3586923069825996,0.2352899423661372,0.8487651073338346,0.0110929921398446,0.2691189733091439,0.0376609615488227,0.1866289410643483,0.9948842621625988,0.0176865462444915,0.0532242378971152,0.0531150430120525,0.0024178479607451,0.0150922418535583,0.1745145017371642,0.4883556532159698,0.3508644694451264,Cn1nnnc1SCCC[S+]([O-])c1ccccn1,1,2.753402257,Cn1nnnc1SCCC[S+]([O-])c1ccccn1
3441,0.4399793714389011,0.7037156571316141,0.011662938696332,0.2859431294851962,0.3131462271604935,0.0243535917590549,0.0065653845955256,0.0247526921573888,0.3524212595796746,0.2862815661575851,0.0397479994135888,1.0,0.4745543817229789,0.3613060495994976,0.0914804032066037,0.9698623832467388,0.0,0.4968771452025313,0.0105817065067078,0.0289035036829259,0.8532394044943911,0.0,0.0120522655337125,0.0298114743736508,0.0036267719411177,0.0,0.03475712370486,0.4882129080421096,0.0,CC(C)COCC(C)O,2,1.488784018,CC(C)COCC(C)O
5268,0.5736094989202865,0.9396244946838884,0.0453136443714246,0.2392769876437725,0.5733173099878026,0.0833791750566417,0.0110707749523216,0.0525288002606487,0.348878879687202,0.5468998206368152,0.1026233049082344,1.0,0.569082258154195,0.3572449271928066,0.1970565037942972,0.9500397435692852,0.0402767164446594,0.4561887252054329,0.0411127673712756,0.0782103887784373,0.8576132142342107,0.1924352278575276,0.0503746819721384,0.301513301794231,0.1796051972247023,0.1458547356335816,0.0348866304673643,0.4878309876790133,0.0358153845928945,CC1C/C=C\C2C3OC3(C)C(C)C3C(Cc4ccccc4)NC(=O)C23OC(=O)O/C=C\C(C)(O)C1=O,0,4.7360000000000015,CC1CC=CC2C3OC3(C)C(C)C3C(Cc4ccccc4)NC(=O)C23OC(=O)OC=CC(C)(O)C1=O
6366,0.4422694418679287,0.7079732450468235,0.0104119242265286,0.2761136212366367,0.3511075939432905,0.0235816948864559,0.0082475537012689,0.0127756549743119,0.3417122644911803,0.4121769911275843,0.0394734512273189,1.0,0.4885847442194082,0.3596653492574254,0.1268238219964547,0.9617402858281158,0.0,0.4143100725032603,0.0094466694204486,0.0265811120099755,0.8565194185213152,0.0,0.0122365179082965,0.0563083539776456,0.0048356959214902,0.0,0.0348392645487627,0.487954380194699,0.0,C=CC(=O)OCC(CC)CC,3,1.381505837,C=CC(=O)OCC(CC)CC
3892,0.5736025714952449,0.7519699578423845,0.0195292860112037,0.294621289271319,0.4566119796675287,0.0244962839219488,0.0660692697670904,0.0112589689847476,0.3473198119273242,0.4025429611723699,0.0095658209163945,1.0,0.6735016604256217,0.3572223143128963,0.2875045704685553,0.949973200024578,0.0059250464290919,0.5810076835749717,0.0177187909699897,0.024880933399369,0.855654587894159,0.0265535310873126,0.0299505891096023,0.1951524019353499,0.0831011431271958,0.0112819549522427,0.204010577536393,0.4879528486835156,0.0679792092882,O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl,1,3.747240267,O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl
6990,0.5958044621261622,0.9349773369407932,0.0070547714721193,0.1176065315236662,0.3730997599467143,0.0,0.1355942345333807,0.0125069330930244,0.3530952912556055,0.3462005959822239,0.0251350630249481,1.0,0.7956598471669747,0.3593485840946719,0.3054991310922756,0.8507687622347487,0.0031014011011246,0.5074091777156188,0.0154882275821195,0.0771788124822545,0.7347508278274262,0.0234134944373521,0.0370824220208899,0.0258174941318504,0.0072535438822354,0.0202616144880429,0.2040281932385407,0.5276278883875595,0.2165671108874074,Cc1cc(C)n(SC(Cl)(Cl)Cl)n1,2,2.634286306,Cc1cc(C)n(SC(Cl)(Cl)Cl)n1
7737,0.9956566261173638,0.9391343720626184,0.02546764583622,0.2501755874714737,0.5454758461512818,0.0353586364180732,0.0114396127047833,0.0355518136258228,0.3253969713431957,0.4072254149371715,0.0825761527459931,1.0,0.5671218605372026,0.3571431297573121,0.2022015272376114,0.9495533999191094,0.0166747294814978,0.5033324590291706,0.0231066252402075,0.0550633054280542,0.9951929880198552,0.0414402675748697,0.0305854033992644,0.2962295382171755,0.0426625121525102,0.0386697612489667,0.0608287932046581,0.4132594995282597,0.0808451458283366,C[C@@H]1CN(C2CCC(C#N)(c3ccc(F)cc3)CC2)CC[C@]1(C(=O)O)c1ccccc1,2,2.215554952,CC1CN(C2CCC(C#N)(c3ccc(F)cc3)CC2)CCC1(C(=O)O)c1ccccc1
830,0.4410224993512988,0.9378751922635228,0.0109622122369801,0.0212422002245467,0.4920183410404229,0.0335766908642588,0.1429067627832776,6.257541731269304e-05,0.3517503315481314,0.5547838734682443,9.134120781371808e-05,0.8604143431919249,0.6255879225898815,0.3574632357548722,0.2756966091711536,0.8269887953182061,0.006668792743928,0.4478932860508133,0.0249959591242973,0.0516521273234071,0.8543443652547588,0.0190335253578997,0.0341596820107685,0.1533106937070545,0.0108803158233531,0.020943894060989,0.1748346659257696,0.4882695958261527,0.0,S=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1,3,1.534477944,S=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1
7503,0.5736002699945015,0.9349746474418827,0.0231833567568637,0.2695864957447184,0.4732391914059994,0.0362157852837298,0.0112663889032375,0.036135302836751,0.3491016722412853,0.3527885053006858,0.0763446035940456,1.0,0.5400129141848811,0.3569858726871903,0.1590658463232071,0.9487071259403204,0.0060587090966886,0.383384655269788,0.0210341049909304,0.1296302044897727,0.8556567924587501,0.025577702784459,0.0249835918089075,0.1892508358952065,0.0628104440521866,0.0148550710795591,0.0348085059681266,0.4880053204653058,0.057726846073105,CC(C)(C)NCC(O)COc1cccc2c1CCCC2=O,2,2.619378094,CC(C)(C)NCC(O)COc1cccc2c1CCCC2=O
1097,0.4413976544563225,0.7090669914387671,0.0067578534808685,0.27989792244902,0.3147856853805497,0.0118621935246749,0.0073652152975818,0.0059087712177403,0.349019154532802,0.2880058205273779,0.0591645062370716,1.0,0.4379473440926377,0.3606260904403516,0.1026018572902611,0.9664363673719916,0.0,0.5201943842460892,0.0061313553995079,0.0561790697707233,0.8556367789401769,0.0,0.0057053971633325,0.0537025518953995,0.0072535438822354,0.0,0.0348050301959284,0.4880212177941599,0.0,CCC(=O)CC(C)CC,2,1.67257233,CCC(=O)CC(C)CC
8760,0.3445406773254029,0.7042267289127924,0.0,0.2217883108303008,0.2393144360165433,0.0,0.2092170862297184,0.0162744088783306,0.3524658694710766,0.2533649598672081,0.0072142556048614,1.0,0.6975044420971118,0.3627457425926753,0.3047721139484375,0.974648425096743,0.0,0.7358218171385805,0.0,0.0701591481397994,0.4296821684651724,0.0,0.0167948324607754,0.0258174941318504,,0.0,0.5909052753906356,0.7944724386302813,0.0,ClCC(Br)CBr,1,3.143077284,ClCC(Br)CBr
1138,0.4394258951071383,0.9351940605749446,0.008008867950672,0.2620107618577719,0.3339304253897582,0.0126340903972739,0.0073990255360069,0.0108867060429725,0.3524252812391807,0.2419928232681471,0.0863783023639023,1.0,0.4187638514298641,0.3606188761356562,0.0855015477418843,0.9664445190037426,0.0055595223406923,0.6738439447792968,0.0072663924857671,0.0,0.7121586738665939,0.0,0.0056465773614464,,,0.0,0.0347353654133236,0.4883122795531148,0.0,CCCCCC(C)(O)CC,2,1.62766099,CCCCCC(C)(O)CC
10992,0.5756025587964,0.7120867174546834,0.011651061976682,0.3069041985546995,0.3204701572930655,0.0118621935246749,0.0658590202203474,0.0116826281417069,0.3491375792166652,0.3484225687787792,9.134120781371808e-05,1.0,0.7372779596916988,0.3582679708233591,0.3171933364674852,0.9550420577015992,0.0,0.5333744625860132,0.0105709308381674,0.0515200627585788,0.8556402167009886,0.0125062767852494,0.0178187848639148,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.2040021998044318,0.4880211755454851,0.1307951162251445,O=C1C=CC(=NCl)C=C1,1,3.15093135,O=C1C=CC(=NCl)C=C1
5419,0.5743193446232853,0.7363397576839338,0.0244977137314673,0.2846935492273127,0.5582887820039736,0.0354438884111308,0.0112109963434117,0.0677784119102359,0.3488960189950261,0.3757716455050456,0.0782963421855484,1.0,0.5371701396575326,0.3572355948278197,0.1595022065243275,0.9499608505119912,0.0059970441622643,0.381383879747889,0.0222266123094053,0.1383234420806718,0.855854682879861,0.0155408083777263,0.0396036524351281,0.3017842815632782,0.0673610030641441,0.0130272794573251,0.0348178735583748,0.4879708647841718,0.1161696718671358,CCCN(CCC)C(=O)C(Cc1ccc(OCCN(CC)CC)cc1)NC(=O)c1ccccc1,2,2.7668346660000003,CCCN(CCC)C(=O)C(Cc1ccc(OCCN(CC)CC)cc1)NC(=O)c1ccccc1
4715,0.5744552557884226,0.7480404061263789,0.0173637641283477,0.3111683072869393,0.5268672033459414,0.0237243870493498,0.0113209875659322,0.057037864172068,0.3488852123084089,0.3481610233136401,0.0285147803335563,1.0,0.5582807943767655,0.3570203486634395,0.1967120081680366,0.9489555765514652,0.0,0.4758508815350289,0.0157540274061169,0.304270135613166,0.8558245069628023,0.0424019451813172,0.0337398670050087,0.2532633287375428,0.0545250693246645,0.0291836895898895,0.0348148789772996,0.4879711919332543,0.1475387849656976,CN1C(=O)CCc2cc(C(=O)CCN3CCN(c4ccccc4)CC3)ccc21,2,2.877933146,CN1C(=O)CCc2cc(C(=O)CCN3CCN(c4ccccc4)CC3)ccc21
3681,0.1781407848611749,0.5222801788586133,0.0,0.2272707959989723,0.2363822512865371,0.0,0.2092158791973547,0.0108387911922089,0.3524158986597702,0.2456967593754581,9.134120781371808e-05,1.0,0.5686047385017109,0.3594164948328051,0.2601471346932297,0.960292455204776,0.0,0.6660074447542832,0.0,0.0466356948925825,0.4558882289809443,0.0,0.0112581581557316,,,0.0,0.5909052729921257,0.7892738338152778,0.0,BrCC=CCBr,1,3.537819095,BrCC=CCBr
5439,0.4410065375114285,0.7051376834217603,0.0109622122369801,0.0599317220081335,0.382142839858776,0.0335766908642588,0.1355709311843768,0.0379309923968981,0.3524254269887918,0.3536168185378435,9.134120781371808e-05,1.0,0.7490840611443501,0.3640721593567499,0.2120053099452338,0.8720962020682449,0.0085386108424209,0.5420978399069151,0.0148273199116395,0.0771707601892265,0.8539644908765989,0.0,0.0441263614227662,,,0.0,0.2040193639275414,0.4882697734198473,0.0,ClCCOP(OCCCl)OCCCl,1,3.367963893,ClCCOP(OCCCl)OCCCl
2054,0.5743309456006298,0.7404878302376559,0.0140857895049387,0.2981320791975086,0.5204695068327736,0.0118621935246749,0.0660275779450484,0.044067282195707,0.3491445560840087,0.3437383179788534,0.0190403006249754,1.0,0.5837004784053299,0.3568956060302718,0.2165414933335824,0.9483654143063226,0.0,0.4759954509139065,0.0127799428889567,0.2429827996343699,0.8556429823339526,0.0480956428310744,0.0333809188010757,0.2549092839119911,0.0384218177954503,0.0289664506554546,0.204001788809371,0.4880206496951146,0.1508636100023592,O=C1CCc2cc(C=CCN3CCN(c4ccc(Cl)cc4)CC3)ccc2N1,2,2.882987614,O=C1CCc2cc(C=CCN3CCN(c4ccc(Cl)cc4)CC3)ccc2N1
7925,0.5956329863915981,0.9378601272513292,0.0279261268037767,0.0244088776169928,0.4442304337108375,0.0453983755854773,0.139144830682709,0.0304073321694347,0.3516072007446412,0.459221941702099,0.0392299020244409,0.8592952312686679,0.7738955573747253,0.3637457156511666,0.1937567720794167,0.8419419965513323,0.0067472271147498,0.4080476539524831,0.0480918086959644,0.0,0.8546693706450924,0.0155408083777263,0.0596598952063436,0.0285384684184592,0.0072535438822354,0.014866135620741,0.1745785371640337,0.4880836958232222,0.1408499837884373,CCOc1nnc(CSP(=O)(OCC)OCC)s1,0,4.058,CCOc1nnc(CSP(=O)(OCC)OCC)s1
1682,0.574221020586972,0.9375342402138586,0.010574239395079,0.2637846780077778,0.5402481033714234,0.0126340903972739,0.0118161899748601,0.0415951638309641,0.3541710942579258,0.3432050497053298,0.1046763710648335,1.0,0.4821995095221386,0.3567018274527824,0.1603925089759694,0.9473617379443724,0.0,0.5445167958632522,0.0095939368905012,0.1296302044897727,0.7124207656667232,0.0314082951270823,0.0207150245671321,0.2957670565900219,0.0635546184823383,0.0459301137556827,0.0347354436326312,0.4883119777769031,0.0924173682134005,CC(C)(c1ccccc1)c1cc(CN2CCCCC2)c(O)c(CN2CCCCC2)c1,2,2.831031077,CC(C)(c1ccccc1)c1cc(CN2CCCCC2)c(O)c(CN2CCCCC2)c1
6377,0.442271454592668,0.7343238417869574,0.0104119242265286,0.2589779363191507,0.4648232671095151,0.0235816948864559,0.0109648558829794,0.0122672651412479,0.3491050386676474,0.3980967299987929,0.0776459182479123,1.0,0.4643473538548384,0.3572493958216969,0.1547880611642745,0.950056741232864,0.0,0.4126586983061502,0.0094466694204486,0.0,0.85654757111426,0.0200093536607532,0.0126422958721173,0.1914935035537421,0.0763624464039755,0.0217908675353076,0.0348393203437066,0.4879542645836516,0.0,CC1CCC(C(C)C)C(OC(=O)Cc2ccccc2)C1,3,1.5633291740000002,CC1CCC(C(C)C)C(OC(=O)Cc2ccccc2)C1
10392,0.5746927860648487,0.7474241383280998,0.0160810784061442,0.331787046557106,0.4597209265349985,0.0237243870493498,0.0108962139970106,0.0187468148153036,0.3489148618187728,0.4114550306751862,9.134120781371808e-05,1.0,0.602841398643087,0.3574509222695545,0.2603187016890737,0.9510919204010704,0.0,0.5385098724237243,0.0145902552037499,0.024880933399369,0.8558522069533465,0.0468001261401376,0.026735293002119,0.1723525935688948,0.036239423814745,0.0279410423104055,0.0348150560128962,0.487971292460868,0.1470179000590533,O=C1CN(c2ccccc2)C(=O)N1c1ccccc1,2,2.217179341,O=C1CN(c2ccccc2)C(=O)N1c1ccccc1
11779,0.5740449511250076,0.7366624548236891,0.0153486806943922,0.281292197023546,0.4779093085361459,0.0353011962482369,0.0110107841646315,0.0509344857298033,0.3491213326367523,0.4006883043146486,0.0489479309358998,1.0,0.5241515843389759,0.3572103143452905,0.1434711555072064,0.949864228471926,0.0,0.4138584934519579,0.0139257556437563,0.0286317194552897,0.8565362195899165,0.0051802694592421,0.0261418675548097,0.1258941116212529,0.0345428495674741,0.0069812980203296,0.0348414002156914,0.4879391830661811,0.0598451156897018,CCC(C(=O)OCCOCCN(CC)CC)c1ccccc1,2,1.868241175,CCC(C(=O)OCCOCCN(CC)CC)c1ccccc1
1364,0.5737015779461834,0.7399294340230019,0.0188285595518517,0.3405153072607235,0.4124548969960433,0.0353011962482369,0.0115021713103293,0.0200253249683341,0.3252510234583299,0.4641845359505072,9.134120781371808e-05,1.0,0.6197311679093069,0.3565895617163307,0.2267495207189824,0.9468220822753372,0.006048062309157,0.3988324304460092,0.017083026526104,0.0308318529378149,0.8566384135850212,0.0103605389184842,0.0252367588593617,0.0848723408583708,0.0239506741958061,0.0060459814369954,0.0348415505827243,0.4879387550059154,0.0770993974899253,C#CCOc1ccccc1OC(=O)NC,1,3.534053619,C#CCOc1ccccc1OC(=O)NC
9864,0.574068288364294,0.9389869185234287,0.0184524634296007,0.0237643483203248,0.3541839424807471,0.0343488374602849,0.1391547771128609,0.0313907465265909,0.3472671455112759,0.4326891340604753,0.0103079165089854,0.866079621655961,0.7566257206473349,0.3635186437752761,0.1671121155233162,0.8417357463373917,0.0066715834648809,0.5263795593054178,0.0293529211041468,0.0922251584711529,0.8556867103602623,0.0,0.037573336358463,,,0.0,0.1745780037128763,0.4879896445869868,0.1159040555670217,COP(=O)(SC)N(C)C(C)=O,2,1.750830057,COP(=O)(SC)N(C)C(C)=O
10509,0.6024051764301352,0.7585255889968741,0.0158316672934935,0.2981316599502983,0.5338452890395989,0.0,0.0660276257360362,0.0314798062343212,0.3548159292229607,0.339062149819704,0.0758871788764607,1.0,0.5377248184438231,0.3569650566762281,0.1871308404106148,0.9487437336844114,0.0,0.5313261084660656,0.0143639661644007,0.0754854535284803,0.7400990129016844,0.0411241817327059,0.0337092793643677,0.2821376059903194,0.0678358146596844,0.0413910905767852,0.2040017895210413,0.5251143174272926,0.1808379078178288,Clc1ccc(/N=N/c2ccc(NCCCN3CCCCC3)c3c2CCCC3)cc1,2,2.564,Clc1ccc(N=Nc2ccc(NCCCN3CCCCC3)c3c2CCCC3)cc1
11241,0.9956565416183508,0.7696927807109202,0.0473603990577802,0.3138700873530367,0.50603193750753,0.0711211250289502,0.0116518424430451,0.0344955691903898,0.3468506905445442,0.4446713113896965,0.0205244918101572,1.0,0.7158446474311635,0.3567226558398827,0.2600713976882039,0.9475346135482252,0.0336784095495016,0.4099479244663828,0.042969774249744,0.1017552622828145,0.9953538666815795,0.0277712584028973,0.0540261999442564,0.123080527032643,0.2659151534713025,0.0082777992491075,0.0608287926041947,0.4132594323919398,0.10054449029622,COC(=O)c1c(C)nc(C)c(C(=O)O)c1-c1cc([N+](=O)[O-])ccc1F,2,1.997867973,COC(=O)c1c(C)nc(C)c(C(=O)O)c1-c1cc([N+](=O)[O-])ccc1F
2770,0.4422970775152228,0.7132735147132512,0.0140659949721886,0.3161546838483305,0.3994267078459347,0.0353011962482369,0.0106918065533799,0.013284044807376,0.3491261531896293,0.3952515971404829,0.0292568759261472,1.0,0.5357348881478681,0.3574502840921344,0.1834415996734432,0.95096433661221,0.0,0.3751280848036232,0.0127619834413893,0.0280895348853616,0.8566272648633062,0.0103605389184842,0.0187705664166579,0.1029184166166801,0.0140064392381388,0.0060459814369954,0.034841414654057,0.4879386973751359,0.0,CCCC(=O)Oc1ccc(OC)cc1,2,1.756837393,CCCC(=O)Oc1ccc(OC)cc1
657,0.1310258062595704,0.5248141686614471,0.0,0.2985833714395036,0.4823504194033466,0.0,0.0089789081772994,6.257541731269304e-05,0.3524254231372974,0.2245007659518942,0.2005396062731939,1.0,0.3578440242395344,0.3591371934923506,0.0947694261449325,0.9592939738371474,0.0,0.6482457494313227,0.0,0.0,0.4559008796228028,0.0,0.0,,,0.0,0.0022207267079089,0.7888403847732774,0.0,CCCCCCCCC=CCCCCCCCCCCCCC,3,1.508649206,CCCCCCCCC=CCCCCCCCCCCCCC
2951,0.5771402464922859,0.7727022314811041,0.0287733328054791,0.285489263407251,0.4586529998802238,0.0,0.0077948872422842,0.0193726594955367,0.3489022687442392,0.4714720192201954,0.0697468346008735,1.0,0.6153630639798192,0.3598638586930531,0.1656598509039176,0.9633773283351628,0.0,0.4797234471414894,0.0261058529839621,0.0572634389105794,0.8559153066894897,0.0422862466679017,0.0400858910690237,0.071859921159337,0.0864221695984312,0.014566860494877,0.0348155747255975,0.48797075854322,0.2792991731304035,CCCn1c(=O)c2[nH]c(C)nc2n(CC(C)C)c1=O,0,4.143391212,CCCn1c(=O)c2[nH]c(C)nc2n(CC(C)C)c1=O
6011,0.4431737981690404,0.9396573693236908,0.042197984916566,0.0287578351112496,0.5390345026358352,0.1010366226710888,0.1358678918948225,0.0745441451401567,0.3514343262079069,0.4658939474595112,0.0377742633432466,0.4519912838520983,0.754750583241493,0.3637378150169238,0.2056678798828533,0.8681124708427289,0.0342217671148129,0.5315516762052558,0.0488568811623354,0.1286179336487108,0.8555433232265843,0.0,0.1081413841595045,0.0543347963069908,0.0048356959214902,0.0,0.2040369940042443,0.487986800848888,0.0,CC(OP(=O)(OCCCl)C(C)OP(=O)(CCCl)OCCCl)P(=O)(OCCCl)OCCCl,2,2.347974941,CC(OP(=O)(OCCCl)C(C)OP(=O)(CCCl)OCCCl)P(=O)(OCCCl)OCCCl
8913,0.4406877203619466,0.7042511810401888,0.00730814149132,0.2986137574448559,0.3331048155923832,0.023439002723562,0.0053822289835515,0.0197786656221725,0.3524254269887913,0.3039217918899616,0.0589715070170204,1.0,0.4668856631917988,0.3624916647576364,0.0918327985214246,0.9756421907918984,0.0,0.5086226420435709,0.0066306280418814,0.0578070073658518,0.8539784583923063,0.0,0.0129312080214536,0.0210798956867775,,0.0,0.0347834875084305,0.4882011318304272,0.0,CCCOC(C)OCCC,3,1.289975217,CCCOC(C)OCCC
4580,0.4426803815725579,0.9587618784369176,0.0319364991389378,0.2338673070650025,0.5791393235798722,0.0599401723330797,0.0109643330116927,0.0293098545091105,0.3468421751144168,0.4010571330845179,0.1761011932966754,1.0,0.4818788586000141,0.3576573948750648,0.1508850842503842,0.952003854213208,0.0112998879552949,0.4121494463598359,0.0289757727052315,0.0798683376910345,0.8566819481725947,0.0846553590727347,0.0294805615457026,0.2545035579718027,0.0943224936088474,0.0416335677978375,0.0348634030169567,0.4878635935705069,0.0,CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(=O)O)CCC4(C)CCC23C)C1(C)C,2,2.191375636,CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(=O)O)CCC4(C)CCC23C)C1(C)C
1517,0.5877843051867433,0.7123504013829467,0.0162829826401947,0.3246198102046951,0.4448984757876766,0.0118621935246749,0.0111563400181429,0.006034055035829,0.3491624709378087,0.3519424167428349,0.0192231771562905,1.0,0.5543853131158842,0.357249193584028,0.2120789114915749,0.9500572716867977,0.0,0.5566492797913059,0.0147734415689373,0.0286317194552897,0.8556421703280466,0.0126890169052664,0.0191983356430396,0.1327342107634152,0.011975337097903,0.0139625960406593,0.0348051443103273,0.4880207274274857,0.1393306533507136,O=C(Cc1ccccc1)NNCc1ccccc1,2,1.982824606,O=C(Cc1ccccc1)NNCc1ccccc1
8102,0.4423049210391827,0.7078149512023252,0.0104119242265286,0.3015742588354868,0.3495909769276073,0.0235816948864559,0.0068215842040981,0.013284044807376,0.3490252688667878,0.3895596460595457,0.0671547947604707,1.0,0.4742502448818179,0.3611647955987469,0.1082736177748097,0.9691700271782764,0.0,0.4054744964462636,0.0094466694204486,0.0280895348853616,0.8565142952998049,0.0,0.0118482262280602,0.0258710025613917,,0.0,0.0348405979447146,0.4879505206042964,0.0,CCCCCCCC(=O)OC,3,1.273233932,CCCCCCCC(=O)OC
12370,0.5766337725679247,0.7642775754703449,0.0157683247886933,0.3167447770728215,0.4185243215035367,0.0117035302354748,0.0109833729106528,0.0051008047451051,0.3548393257902343,0.452615475142169,9.134120781371808e-05,1.0,0.593374546384059,0.3572452103288671,0.2887854971236501,0.9504610652817012,0.0,0.2524862575914912,0.0143064959321851,0.0530777646239325,0.995193209975808,0.0340867829490341,0.0201330776332958,0.1526194937613612,0.0479013483916122,0.0151337886078513,0.0347619894149682,0.4876996717423938,0.1775732275447274,[O-][n+]1c2ccccc2nc2ccccc21,3,1.473174989,[O-][n+]1c2ccccc2nc2ccccc21
6939,0.995656480388688,0.7400015961683823,0.0153486806943922,0.2819683984652514,0.51207072960035,0.0461635487443613,0.0111155790874044,0.0440676019732317,0.3491395675597639,0.3817865211067104,0.0375217126358162,1.0,0.5857722908159734,0.3572292754802957,0.1991539884117787,0.9499262314893634,0.0,0.3785514520495151,0.0139257556437563,0.1096917226253821,0.9951929225593892,0.0365064297664867,0.0322903112455903,0.2438783032987386,0.0435163777534794,0.0342530894144629,0.060828787705866,0.4132595203512094,0.0533309092385045,COc1ccccc1OC1CCN(CCCC(=O)c2ccc(F)cc2)C1,1,3.1711678830000003,COc1ccccc1OC1CCN(CCCC(=O)c2ccc(F)cc2)C1
9243,0.5760705333507297,0.9354343379362826,0.0200676973020051,0.1129571134676251,0.3991398957259533,0.0238309007783555,0.1357760252124747,0.0348747861601329,0.3490205409562895,0.4817725636239762,0.0342902300631397,1.0,0.7139957427097068,0.362344960186479,0.1895428633791796,0.8479314659607294,0.006048062309157,0.5443632527291272,0.0363822488820243,0.0789663936035656,0.8568351110501385,0.0261477517557235,0.0381635480389664,0.0190478359784586,0.0024178479607451,0.1717625158920495,0.1745148525010468,0.4876759156557336,0.1709073680492773,CNC(=O)ON=CC1(C)SCC(C)S1,0,5.369857545,CNC(=O)ON=CC1(C)SCC(C)S1
9904,0.996979929765218,0.9366582622846455,0.0178744630732991,0.2696016066197268,0.5189903082305103,0.07780820537402,0.011897460276014,0.0224781299158276,0.3524218490976706,0.4849224717576064,0.0756229734547185,1.0,0.6803585891943225,0.3564056177471238,0.2062173796299265,0.9460700786710328,0.0349694292963842,0.5371296336872582,0.0162173811533557,0.0477948750329826,0.9970776254026616,0.0222090937251896,0.0530787903910173,0.1711656283443763,0.1091818414022371,0.0087483713277916,0.06090335566006,0.4130334295487056,0.0931147747832548,CC(C)(C)NCCC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12,2,2.275745471,CC(C)(C)NCCC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12
7549,0.5747372659882626,0.7620976398576219,0.0165521882855955,0.3190322257571802,0.4071028462603533,0.0,0.0123526166208411,0.0051008047451051,0.3548203291596538,0.362609342171244,9.134120781371808e-05,1.0,0.5163339811206057,0.3560833284854482,0.2527990812762918,0.9443707942066424,0.0,0.5601973072724942,0.0150176900558538,0.1202762295834753,0.6134472210905206,0.0569761852590739,0.0128213076283628,0.1850286102216562,0.0768312661215753,0.0269898754979845,0.0175695963943715,0.5354172265902061,0.172383791997662,Nc1ccc2[nH]c3ccccc3c2c1,2,2.079624761,Nc1ccc2[nH]c3ccccc3c2c1
1125,0.3449033615272545,0.9349730653383276,0.0,0.0207323005768523,0.4571179892647585,0.0,0.6409998713163756,0.0061311122012259,0.3524241178680942,0.4013714948796819,0.1518692204476116,1.0,0.5026163879999537,0.3609210781206685,0.1473534325126133,0.4905697928866431,0.0059586816922515,0.7217914247310845,0.0,0.0,0.3135794206112309,0.0,0.0237032440536528,,,0.0,0.2040575717514315,0.7916962083432186,0.0,CCCCCCCCCCCCCCCC[Si](Cl)(Cl)Cl,2,2.365902101,CCCCCCCCCCCCCCCC[Si](Cl)(Cl)Cl
5697,0.4421580406990784,0.9378663242900211,0.0140659949721886,0.0244082187527873,0.4969875503783356,0.0336788742236962,0.1391448406579968,0.0125568472078431,0.3516176425872937,0.4992546438302228,0.0444463932277839,0.8559315120989808,0.6866800674083852,0.35745989858305,0.2410283238568716,0.8419622794229605,0.0067472271147498,0.4548060360022894,0.0344605879923133,0.0899732397843942,0.8547021678932408,0.0228668157037336,0.0459644448612506,0.1626543391578992,0.0222338363809502,0.012091962873991,0.2040017939928354,0.4881259753651678,0.0,CCCSP(=O)(OCC)Oc1ccc(Sc2ccc(Cl)cc2)cc1,2,2.7663535660000003,CCCSP(=O)(OCC)Oc1ccc(Sc2ccc(Cl)cc2)cc1
12569,0.5737000186128263,0.7466145142017326,0.0231833567568637,0.3223931048355768,0.4663983299093062,0.0362157852837298,0.0117825611933407,0.0316781496442265,0.3490400120742778,0.3869149516245002,9.134120781371808e-05,1.0,0.574076576929144,0.3566219536110955,0.2131255537226247,0.9469699321928564,0.0,0.3840118318218358,0.0210341049909304,0.0308318529378149,0.8556622055113946,0.0163169677066537,0.0243793594572172,0.2077485679680184,0.0688376228619024,0.0122172715355769,0.0348086007179018,0.4880049722616431,0.0581575046913594,CNC(=O)c1cc(-c2ccccc2)ccc1OCCO,2,2.002111641,CNC(=O)c1cc(-c2ccccc2)ccc1OCCO
30,0.4394276179614433,0.7391188472026822,0.008008867950672,0.3388109580322084,0.2991212361387174,0.0126340903972739,0.0109573047866724,0.0052246875684245,0.3543465752026088,0.3293917528437816,0.0103079165089854,1.0,0.4955915634770945,0.3572143136332419,0.1958539368203825,0.949841591734614,0.0,0.6138030269386872,0.0072663924857671,0.0,0.7122056091314667,0.0146520146520146,0.0057965637942771,0.0554854058182344,0.0145070877644708,0.0060459814369954,0.0347353828801331,0.4883122509797801,0.0,Cc1ccccc1O,2,1.763540457,Cc1ccccc1O
6832,0.5769751711176376,0.7132776246075107,0.0245927274886676,0.3158126962227769,0.4119087490622251,0.0235816948864559,0.0109553744481896,0.0133465268276579,0.3252510121216434,0.4636081688162664,0.0190403006249754,1.0,0.6250606871739095,0.3572358115522992,0.2146449453660342,0.9499622937182348,0.006048062309157,0.4619517213639193,0.0223128176577288,0.0589213878231765,0.856615996551862,0.0103605389184842,0.0242403931903149,0.103901029412177,0.0140064392381388,0.0060459814369954,0.0348394328551489,0.4879539074857693,0.1484998166996329,CNC(=O)Oc1ccc(CCC#N)cc1,2,2.517725721,CNC(=O)Oc1ccc(CCC#N)cc1
7843,0.4422522168139036,0.7070266854018601,0.0147667214315406,0.3813252371545003,0.238286411496581,0.0244962839219488,0.0086819722665225,0.0112589689847476,0.347346803822825,0.4149198391982468,0.0103079165089854,1.0,0.5686047385017109,0.3592624427340188,0.166891816810858,0.9598016714782296,0.0059250464290919,0.5866479202140784,0.013397747885275,0.0265811120099755,0.855655108682667,0.0,0.011122744655331,0.0182557251738753,,0.0,0.0348385233359976,0.4879530995312268,0.0,C/C=C/C(=O)O,2,1.935,CC=CC(=O)O
10636,0.6024139340200374,0.9418350376961532,0.098960787030622,0.0320137078352405,0.6109895748051714,0.108905616330058,0.1359999105410401,0.0667989570759444,0.3449566414924438,0.4732658248801388,0.0217624737713825,1.0,0.8448572828958408,0.355945083166532,0.3252687241636404,0.8460922778896952,0.061704197920173,0.515565294303942,0.0988164724053087,0.126403053965414,0.8556663180892277,0.0638373607878741,0.1307975577582127,0.3315685950202669,0.2634651292011617,0.0213668738317648,0.2040106134435522,0.4878236837945994,0.1712426541459492,CN(c1ccc2c(O)c(/N=N/c3ccc4c(S(=O)(=O)O)cccc4c3S(=O)(=O)O)c(S(=O)(=O)O)cc2c1)c1nc(Cl)nc(Cl)n1,3,1.925,CN(c1ccc2c(O)c(N=Nc3ccc4c(S(=O)(=O)O)cccc4c3S(=O)(=O)O)c(S(=O)(=O)O)cc2c1)c1nc(Cl)nc(Cl)n1
7575,0.6043315143077892,0.7423841993851351,0.0164571745283952,0.3375517295743212,0.3250882525952105,0.0,0.0107168187194026,0.0156410707497076,0.6253233376627972,0.3660834728574327,9.134120781371808e-05,1.0,0.5964557829645604,0.3573645612059238,0.2642078311203837,0.9508232651011658,0.0,0.5898333907831144,0.0149314847075303,0.0,0.7346471498142733,0.0259013472962105,0.0201507191711084,0.0554854058182344,0.0145070877644708,0.0123291496552921,0.0192726315024412,0.524481500805657,0.4214443015950787,c1ccc2[nH]nnc2c1,1,2.377040201,c1ccc2[nH]nnc2c1
9787,0.4425994865343805,0.7289160316326699,0.0208238484530572,0.2744412353746842,0.4542058101592833,0.0471633897729119,0.0079239736131432,0.0254887345313112,0.3488889306636805,0.3993124873013657,0.0868458497702233,1.0,0.5050166702627515,0.3610460131396121,0.1332347011667592,0.9684092055241136,0.0,0.4097699266796608,0.0188933388408972,0.0,0.8568338821430105,0.0238761774434119,0.0249306201470903,0.1398554006585304,0.0426752498792811,0.025650926838165,0.0348577582198962,0.4878635274696368,0.0,CCCCOC(=O)C1CCC(C(=O)OCCCC)C1,3,1.619043538,CCCCOC(=O)C1CCC(C(=O)OCCCC)C1
9414,0.5732472130939021,0.7399168867607434,0.0139551455887883,0.296873991374994,0.340247671519961,0.011719501361781,0.0660271924758608,0.0072497633910528,0.3526571585460321,0.3600920096764313,9.134120781371808e-05,1.0,0.6799349948807772,0.3574313036662666,0.2290840763376283,0.9508125376207156,0.0,0.3772659984455594,0.0126614105350119,0.024880933399369,0.8535887204767585,0.0161929921688284,0.0179111444786976,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.2040017822786379,0.4882212648161125,0.1096350574520578,COc1ccc(N)cc1Cl,2,2.457193524,COc1ccc(N)cc1Cl
938,0.4414169272622226,0.7069572713987179,0.0067578534808685,0.2899829824556572,0.2666720494210046,0.0118621935246749,0.0660644125228351,0.0113060737313311,0.3473373943172366,0.3363831255490889,0.0190403006249754,1.0,0.6773267710175536,0.3620212858685462,0.2328078235757417,0.9729315671557212,0.0,0.5483443289867362,0.0061313553995079,0.0538131216151038,0.8556362642866102,0.0,0.0168168336323686,0.0213118718430335,,0.0,0.2040105674077947,0.48802123817959,0.0,O=C(Cl)CCCCl,2,1.995090347,O=C(Cl)CCCCl
7295,0.5815811283122223,0.729814206360581,0.0446168768186226,0.2858750973488032,0.4232374629624205,0.0493111680436438,0.0106925282954558,0.0341843872741274,0.3468506824553796,0.4313004032624027,0.0090066018551187,1.0,0.7022260519954895,0.3574276418628246,0.223624203996654,0.9510180393526962,0.0233667940609984,0.5244067684041067,0.0404805948169034,0.0779586980233016,0.9952012189328624,0.0094099417609976,0.0418033760131529,0.1086105064064943,0.0305022958324329,0.0060459814369954,0.0349623918520485,0.485285201641435,0.1579920398999454,O=C(O)C(CO)Nc1ccc([N+](=O)[O-])cc1,3,1.354426133,O=C(O)C(CO)Nc1ccc([N+](=O)[O-])cc1
2576,0.4416017913817007,0.9381504625138842,0.0215245749124091,0.2401623548970361,0.5032252958502289,0.0363584774466237,0.0097736611813793,0.0230874874768919,0.3472580513000305,0.3143253844826449,0.1155438370822358,1.0,0.4747053893824426,0.3588544645413685,0.1475670688149854,0.9578442917231492,0.0,0.5195223694344842,0.0195291032847829,0.0798683376910345,0.8558137978798357,0.086567667045482,0.0175289462455577,0.2726244331113509,0.1312939396204612,0.0812065221231228,0.0348169896335972,0.4879714954783292,0.0,CC(=O)[C@H]1CCC2C3CCC4C[C@H](O)CC[C@]4(C)C3C(=O)C[C@@]21C,1,3.049,CC(=O)C1CCC2C3CCC4CC(O)CCC4(C)C3C(=O)CC12C
11029,0.4401294008805465,0.7398339336446235,0.00730814149132,0.340060859371786,0.3730104573313256,0.023439002723562,0.0106893687971957,0.0134201716986649,0.352425603837795,0.3796593755982942,0.0205244918101572,1.0,0.5049266387897957,0.3574501604436603,0.1645064626618718,0.9509627802428828,0.0,0.3803494038777237,0.0066306280418814,0.0,0.8538183683608928,0.0103605389184842,0.0130661425243036,0.075946877224519,0.0145070877644708,0.0060459814369954,0.0347630665444837,0.4881882185187971,0.0,CCOc1ccccc1OCC,3,1.4539730709999998,CCOc1ccccc1OCC
9808,0.9956556593767824,0.7151863010897955,0.0180051069894495,0.3355754854741359,0.3558880310832987,0.0234964428933982,0.009275038348865,0.0229721035997924,0.3526077859503655,0.391521259423787,9.134120781371808e-05,1.0,0.7307781027006954,0.3586787989232788,0.2313993284299458,0.9572947818045788,0.0124791198983501,0.5507449940843523,0.0163359135073005,0.0271096853185327,0.994960894821074,0.0063445084526332,0.0247140843214435,0.0521474068576111,0.0072535438822354,0.0054076901935295,0.060828745884227,0.4132596768048893,0.2276489573232896,O/C(CF)=N\c1ccccn1,0,4.284836638,OC(CF)=Nc1ccccn1
7799,0.4399215958446916,0.4998472771394976,0.00365407074566,0.2933665870391405,0.2013510263114029,0.011719501361781,0.0660631054127719,0.012326761687475,0.3524658694710767,0.3054791743171168,9.134120781371808e-05,1.0,0.7156880484790688,0.3673084154599172,0.2415085412422502,0.9976203599082611,0.0,0.529758629761532,0.0033153140209407,0.0,0.8532386876534646,0.0,0.017330816712755,,,0.0,0.2040105650477255,0.4882404848923757,0.0,ClCOCCl,1,2.687,ClCOCCl
6668,0.5744852059239747,0.9388918595494256,0.0153368039747421,0.2646948231892506,0.5278430027742306,0.0126340903972739,0.0118699277580714,0.0408466184480915,0.3524311311427708,0.3434236970787578,0.0083561779174827,1.0,0.525041376094524,0.3567513781315505,0.1896997986473447,0.9476278346500804,0.0055595223406923,0.4634241765331121,0.0139149799752159,0.2288020648871819,0.7130226376020529,0.024628625051764,0.0257227807327146,0.2935214420400368,0.0527029892150538,0.0181379443109865,0.0347354170643399,0.4883119970078564,0.1323703730244981,CNc1ccc(C(O)(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1,1,2.875658442,CNc1ccc(C(O)(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1
7396,0.5732579398790476,0.7460626795616218,0.0311249232961855,0.2954287166523376,0.4240399942724332,0.0471633897729119,0.0109194188051811,0.0184268303756598,0.3472412749609017,0.4684466085989819,0.0295314241124171,1.0,0.6278189788561824,0.3572543835318714,0.2035089470702378,0.9500151458738292,0.011973108738249,0.4156297165023774,0.0282394353549684,0.0,0.8569109825264521,0.0094099417609976,0.0302005787512324,0.0897865352389918,0.0599266313583953,0.0060459814369954,0.0348578980120204,0.4878630803766508,0.0664812914787485,CC(C)OC(=O)c1ccccc1OC(N)=O,2,1.95080866,CC(C)OC(=O)c1ccccc1OC(N)=O
6284,0.5742012929914628,0.7078262551281668,0.0095251291593261,0.2700733620753919,0.3660883733957653,0.0,0.1358644693349018,0.0184626540690826,0.349120487508112,0.3048212296802572,0.0584224106444807,1.0,0.5240272234563631,0.3618994675616897,0.1153362246011588,0.8453302029152802,0.0,0.6220509807821815,0.0201684596181821,0.0572634389105794,0.5897851108022706,0.0,0.0188925542748885,0.0268512759476997,,0.0,0.1745121553292879,0.5356361045105003,0.2050644912270477,CCCCNC(=S)NCCCC,1,2.730874522,CCCCNC(=S)NCCCC
2834,0.5741370818834926,0.7653196235131758,0.0092915536728755,0.2872918165033025,0.4877502945431963,0.0126340903972739,0.0123083290222177,0.0305343118756277,0.3545280418955444,0.3348368612589868,0.0280472329272353,1.0,0.495279102702128,0.3562415777719583,0.2095426685765019,0.9451233724687244,0.0060587090966886,0.5359091381683071,0.0084301646881341,0.0572634389105794,0.7118693352814618,0.0428195943746653,0.0130192908452571,0.3557185908531515,0.1685976890274326,0.0281862459458678,0.0347353671824961,0.4883121366493568,0.0600505289367987,CN1CCC(=C2c3ccccc3C(O)c3ccccc32)CC1,1,3.334146837,CN1CCC(=C2c3ccccc3C(O)c3ccccc32)CC1
3598,0.6024082816338414,0.7071893822600536,0.0200874918347552,0.2703397942445046,0.2919750110318114,0.0,0.1358644484352824,0.0113382678931492,0.3473040482042074,0.3441398629245855,0.0294397524574623,1.0,0.6464757528202014,0.3622052352249004,0.1614136626156138,0.8453271650655897,0.0,0.5332663975340922,0.0297516208401429,0.0,0.7398006325006434,0.0,0.0238810338182802,,0.0048356959214902,0.0,0.1745121538057394,0.5251138111657871,0.4302471486834834,CC(C)N=NC(N)=S,0,3.432205337,CC(C)N=NC(N)=S
3713,0.574613074668137,0.7396453342159625,0.0128031037827352,0.2967629026809326,0.3994233036111755,0.0118621935246749,0.0660272899640743,0.0253613566513157,0.3490391651641829,0.3912782573736232,0.0103079165089854,1.0,0.6502933729760833,0.357206850362281,0.2018982473623713,0.9497383798054894,0.0,0.511525572145059,0.0116161706865896,0.1085174399488205,0.8556554905542851,0.0161929921688284,0.0248309501720536,0.0832281087273516,0.0349164124699611,0.0052359735152472,0.2040017838319376,0.4880204909336917,0.1777053601830995,Cc1ccc(NC(=O)N(C)C)cc1Cl,3,1.327726652,Cc1ccc(NC(=O)N(C)C)cc1Cl
3146,0.9956566269249764,0.748244343227079,0.0304123201171836,0.2827046851433349,0.531365494852915,0.0461635487443613,0.066027573820161,0.0503632940989325,0.3491164592858674,0.3951163239656255,0.0289722050511413,1.0,0.6705363005273581,0.3572253987855185,0.2062602962316236,0.9497982707639115,0.0,0.3808811862863882,0.0275928952425423,0.1410657601331251,0.9951930749344542,0.0389081199790751,0.0509767529129526,0.2603160072840562,0.0895512734086586,0.0186920028050364,0.2040017898815299,0.4132594716142735,0.1298814808311431,CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1,2,2.148088271,CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1
5928,0.4435592124342808,0.9391133841160378,0.0736831687088026,0.2541765098240672,0.7196828123082323,0.1448631411349195,0.0129954688018313,0.0715633422497571,0.3488704750025545,0.4189521740324785,0.3850072942917758,1.0,0.4864767156783501,0.3567215856788055,0.1535923527116018,0.9474392326127946,0.0983053428629339,0.4111934768006493,0.066852247624863,0.1123581395414466,0.8575043256265759,0.0528860909633513,0.0739862554285954,0.0,0.2955137915597974,0.0181379443109865,0.0349154130321871,0.4878635337449283,0.0,CC(C)(C)c1cc(CCC(=O)OCC(COC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)(COC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)COC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O,3,2.233682212,CC(C)(C)c1cc(CCC(=O)OCC(COC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)(COC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)COC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
6043,0.4422691675480177,0.7268590917206009,0.0104119242265286,0.2836752622520169,0.3154004750684419,0.0235816948864559,0.0068715545061743,0.0127756549743119,0.3491097053842306,0.3921589516702986,0.0402155468199098,1.0,0.4928210976876827,0.361019064177457,0.1117964503739083,0.9683189439042946,0.0,0.4100817124905627,0.0094466694204486,0.0,0.8565190998851553,0.0,0.0120593512989975,0.0277427029091172,0.0145070877644708,0.0,0.0348392557438425,0.4879544101359753,0.0,CCOC(=O)C(C)CC,2,1.675077029,CCOC(=O)C(C)CC
7598,0.4427123423587444,0.9379387685045716,0.0275817019339258,0.2565382089462132,0.5188533910355796,0.0590255832975868,0.0106591873837267,0.0313349303317389,0.3417349423375418,0.4142451473282454,0.0689135341319223,1.0,0.5218327143396431,0.3579694319428937,0.181493625035176,0.9535355898552396,0.0119837555257806,0.4093092272673201,0.0250246942404051,0.0487619570549006,0.8569403151528365,0.1628975796305839,0.0303519964609692,0.1554743636468221,0.1572621230959025,0.1754112232870764,0.034864699194435,0.4878610657834482,0.0,C=C/C=C\CC1=C(C)[C@@H](OC(=O)[C@@H]2[C@@H](/C=C(\C)C(=O)OC)C2(C)C)CC1=O,1,3.270050809,C=CC=CCC1=C(C)C(OC(=O)C2C(C=C(C)C(=O)OC)C2(C)C)CC1=O
5736,0.5815886739349911,0.7464416939245754,0.0471505770106296,0.3181394911475572,0.4641889311802215,0.0500830649162428,0.0107085941672621,0.060410196809071,0.3473053049307785,0.4460642741045645,9.134120781371808e-05,1.0,0.6598226406126572,0.3574029994850152,0.1685474885064136,0.9509415883743848,0.0048868076169572,0.480661074660612,0.0427794041055296,0.1373149740772045,0.9952012923566592,0.0111366982474116,0.0492469831608536,0.1238943665495535,0.0239506741958061,0.0052359735152472,0.034961150081163,0.4852853410522449,0.1949469111580673,O=[N+]([O-])c1cc(N(CCO)CCO)ccc1NCCO,2,2.196903968,O=[N+]([O-])c1cc(N(CCO)CCO)ccc1NCCO
2136,0.5890221062054202,0.7106917337773564,0.0150636394227914,0.3612463085987995,0.2985561108916494,0.0,0.0106748168917889,6.257541731269304e-05,0.3527269728762421,0.3046451857405448,9.134120781371808e-05,1.0,0.5477532620785761,0.3574519036224818,0.1837366804905151,0.9510939314209452,0.0,0.6206703697143555,0.0136671395987859,0.024880933399369,0.5864452923437277,0.0063445084526332,0.0119841416770442,0.0392661070671372,,0.0069812980203296,0.0183508838583316,0.5299747414560528,0.2819740178235107,NNc1ccccc1,1,2.75984458,NNc1ccccc1
3495,0.4394219336977287,0.7107602037581244,0.008008867950672,0.278676522244267,0.3850635937131436,0.0126340903972739,0.010957801025007,0.0119034857091006,0.3526732893711519,0.2828639833209833,0.038731355634728,1.0,0.4462732763673919,0.357245845714183,0.146942076816132,0.9500433762874496,0.0,0.6008655082149128,0.0072663924857671,0.0289035036829259,0.711014417901905,0.0063445084526332,0.0056613923114233,0.0990744018869963,0.0048356959214902,0.0069812980203296,0.0347353113190865,0.4883122561585252,0.0,CC(CCO)CCc1ccccc1,2,1.889362609,CC(CCO)CCc1ccccc1
7072,0.576981460174834,0.7254899726651258,0.0143549951503394,0.2945029719950723,0.3394917832241123,0.011719501361781,0.0054656539252191,0.03771301633974,0.3253500562704803,0.3180291589680362,0.0192231771562905,1.0,0.592255060923302,0.3620262233055157,0.1468348678466546,0.9743970521499278,0.0,0.4962215878953966,0.0130241913758732,0.0572634389105794,0.8532394138483654,0.0051802694592421,0.0194952452485135,0.0315205361113181,,0.0099345612458998,0.0347525467518518,0.48824035326486,0.2423814719668783,CC(C#N)N1CCOCC1,1,3.2071853910000003,CC(C#N)N1CCOCC1
5188,0.4422718482991943,0.710900898032714,0.0104119242265286,0.2873766069026563,0.2496820155995768,0.0235816948864559,0.0059933529028031,0.0122672651412479,0.3491524844580126,0.4040907682670818,0.0287893285198262,1.0,0.5686047385017109,0.3617986990842985,0.166891816810858,0.9719022997868866,0.0,0.411967386971627,0.0094466694204486,0.0,0.85654719172198,0.0,0.012072398393609,0.0258174941318504,0.0072535438822354,0.0074047847574889,0.0348392849101605,0.487954416228199,0.0,CC1CC(=O)O1,3,0.6759999999999999,CC1CC(=O)O1
179,0.9965227173816312,0.9361491865845598,0.011651061976682,0.2754068097393198,0.3870031475128179,0.044449251013048,0.0109121363468672,0.0062086952830543,0.3413611047223335,0.4647241544828244,0.009205005846731,1.0,0.7502992657453954,0.357250337819112,0.3103356942427737,0.9501048257119834,0.0116527067245972,0.5645092445913019,0.0105709308381674,0.0,0.9966164270895944,0.0088432731222457,0.0290682603506145,0.0732731466857112,0.0072535438822354,0.0060459814369954,0.0608762952619603,0.4131886483025218,0.0943457354741175,O=C=Nc1cccc(C(F)(F)F)c1,2,1.6934809990000002,O=C=Nc1cccc(C(F)(F)F)c1
8072,0.5959018252502346,0.9378634481722956,0.0284289079356281,0.0212428032328517,0.4349292073468209,0.0452961922260398,0.1429065985121288,0.031511085052154,0.3490289232561804,0.4891314709561797,9.134120781371808e-05,0.8667617760734561,0.7987373742003969,0.3591683098435446,0.2107031642722964,0.8269886099026099,0.0121868409716472,0.3864487126507393,0.0408433756577647,0.1446912545921244,0.8557934746706422,0.0166750357136659,0.0579413017751185,0.0213118718430335,0.0345428495674741,0.0031415841091483,0.1748346627443061,0.4879882888292436,0.15091745314873,COc1c(OP(=S)(OC)OC)cnn(C)c1=O,0,5.049593215,COc1c(OP(=S)(OC)OC)cnn(C)c1=O
12441,0.9956561890148812,0.7502607989786251,0.0274906470832755,0.3302365919766257,0.4010564805904328,0.0466248411070013,0.0109251293667522,0.0182609462951624,0.347274346940529,0.4688663272720412,9.134120781371808e-05,1.0,0.7584937905684851,0.357235067789619,0.2707519445987776,0.9499984220519608,0.0277533631204097,0.410248880864959,0.0249420807815951,0.0265388823119662,0.9953520142095914,0.0128886858791925,0.0358827520082237,0.086088332830788,0.0479013483916122,0.0052359735152472,0.0608287734466521,0.4132595784317938,0.0901661797836474,COC(=O)c1cc(F)ccc1[N+](=O)[O-],2,1.755083916,COC(=O)c1cc(F)ccc1[N+](=O)[O-]
8643,0.5737891743376238,0.7042508192628429,0.0095251291593261,0.2874857936828848,0.273497521298272,0.0,0.0053126160630102,0.0260181709557261,0.3548459915638073,0.2335474091808076,0.0192231771562905,1.0,0.4939009570035041,0.3623905635823219,0.0948712512688976,0.9754417932172442,0.0,0.6471796842279491,0.0086420861694294,0.1123267443386336,0.5705756405776858,0.0089724899003046,0.013088401464955,0.0213118718430335,,0.0111071771362334,0.0174738581409107,0.5356385912791638,0.3519497918801308,CC1CNCCN1,2,1.693219957,CC1CNCCN1
11282,0.4409906944253738,0.7446325932063304,0.0182703537283002,0.3109089729563026,0.496321266412186,0.0585975068089051,0.0112020121645938,0.0403234498772649,0.3524255209204285,0.4552873543829319,0.0681714385393314,1.0,0.514070491931992,0.3570317249489938,0.1479998412572425,0.9489327259225998,0.0,0.419818992152613,0.0165765701047035,0.0289035036829259,0.8543624280009,0.0274536659540653,0.0335331601333117,0.1542975514137582,0.0479013483916122,0.0119392708352356,0.0348028335447148,0.4881322859743427,0.0,CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2,3,1.759371524,CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2
4836,0.120984064709418,0.9356424702135204,0.0,0.0230709778593454,0.4322831292324909,0.0,0.1358276577825963,0.0249785060820436,0.3524254269887916,0.3332615973058489,0.1167534800811477,1.0,0.3930831422609366,0.3619110084975261,0.0892695886316224,0.8656389617838424,0.0072086322140487,0.7674234463013874,0.0,0.0317715822922552,0.3069924945194198,0.0,0.0078495085911162,,,0.0,0.16505748908502,0.7932276793156192,0.0,CCCC[P+](CCCC)(CCCC)CCCC,2,2.4521381140000003,CCCC[P+](CCCC)(CCCC)CCCC
1057,0.4422692896187834,0.7268590917206009,0.0104119242265286,0.2220163203564504,0.3154004750684419,0.0235816948864559,0.2092171059321346,0.0230434809161442,0.3491097053842306,0.4110278708377533,0.0174308309060331,1.0,0.6848611527228993,0.362634434143413,0.2345431943711687,0.9740581301557716,0.0,0.4111028515016678,0.0094466694204486,0.0233178474462912,0.856519077636714,0.0,0.0233828033496952,0.0277427029091172,0.0145070877644708,0.0,0.5909052760617984,0.4879544256008153,0.0,CCOC(=O)C(Br)CBr,1,3.0346368110000004,CCOC(=O)C(Br)CBr
1878,0.5752788537856881,0.7612063185651994,0.0206694510976068,0.1140375335426645,0.4500105218512792,0.0227906934468565,0.1358735669820576,0.0105255839290599,0.3488467587232943,0.4989957000784921,9.134120781371808e-05,1.0,0.6782216227165012,0.3571518469984606,0.2988148603798653,0.8450326223420418,0.0057133850297982,0.425068885669117,0.028896751135935,0.0551706017672559,0.8580828470570296,0.0588622308370099,0.0322696282420874,0.1588162551699679,0.0847804887339965,0.0307923229894543,0.174512550450634,0.4877627886387631,0.0739472980898535,Cn1c(=O)oc2cc(C(=O)c3cccs3)ccc21,2,1.869711024,Cn1c(=O)oc2cc(C(=O)c3cccs3)ccc21
2310,0.44230222357864,0.7400181159220549,0.0184207921772006,0.2962876747632237,0.3866996176801204,0.0362157852837298,0.0660689450197579,0.0179377671254238,0.3490199963397737,0.4348916821244135,9.134120781371808e-05,1.0,0.7064734580342162,0.3574575600958419,0.3095857022904908,0.9507419279484456,0.0124829422817768,0.4483904370461133,0.0167130619062157,0.0219728006738215,0.8566107573864726,0.0161929921688284,0.0297319196275704,0.0974463638374634,0.0366313342828796,0.0052359735152472,0.204010573052182,0.4879406252790353,0.0,O=C(CO)Oc1ccc(Cl)cc1Cl,2,2.602529829,O=C(CO)Oc1ccc(Cl)cc1Cl
7865,0.6057676104588323,0.7296047089494955,0.025835824145371,0.348683408507168,0.3993929781233188,0.0244962839219488,0.0109151929611719,0.0305711760750408,0.3473235654288895,0.4222993927800269,9.134120781371808e-05,1.0,0.6664890879631344,0.3572462315632914,0.205319795221843,0.950051188728282,0.0059250464290919,0.5183539807440203,0.0234406709649611,0.0616637058756298,0.8556593225694907,0.0094099417609976,0.0311271885581947,0.0912074114891395,0.0190096627068851,0.0060459814369954,0.0348385788470598,0.4879527965153795,0.2659068803424028,CN(C)/N=N/c1ccc(C(=O)O)cc1,1,2.781,CN(C)N=Nc1ccc(C(=O)O)cc1
12362,0.575246370008651,0.745997754992724,0.0233456719254141,0.2810410557740246,0.438107845477351,0.0354438884111308,0.006670398982547,0.0423231236330894,0.3489164339254841,0.4359712043158317,0.066961328761825,1.0,0.6089273363132055,0.3612834965374644,0.1657624414636081,0.96998482384974,0.0117990747112911,0.4112377172164112,0.021181372460983,0.0536189538875105,0.8565828124663022,0.0276419261339603,0.0324376832141314,0.110531509536629,0.0668855020008918,0.0156602220313999,0.0348439518885945,0.487912887989982,0.1575299621082279,CCOC(=O)C1C=NC2CCCC(C)N2C1=O,2,1.978813044,CCOC(=O)C1C=NC2CCCC(C)N2C1=O
7126,0.5751946340425091,0.762515413558338,0.0112432946020309,0.2851494533632018,0.4386235462564628,0.0126340903972739,0.0116394595227165,0.0356595144200114,0.3524378899164996,0.3457439866820247,0.0289722050511413,1.0,0.5372170670657707,0.3566595074495977,0.1641472939722799,0.947203438111431,0.0060587090966886,0.4458956491984496,0.0102009662182791,0.1564095211506063,0.7157360358551107,0.0458778137786952,0.0198145361020706,0.1519627430268374,0.0575264994862477,0.0231805649953868,0.0347353569673031,0.4883121329845745,0.1542865426893832,CCn1cc(C(O)CN(C)C)c2ccccc21,1,3.463009697,CCn1cc(C(O)CN(C)C)c2ccccc21
10789,0.5737015740719442,0.7399293122625873,0.0188285595518517,0.340403218155057,0.4124548969960433,0.0353011962482369,0.0106953146777872,0.0200253249683341,0.3417709391049867,0.4641486781456145,9.134120781371808e-05,1.0,0.6080663007311323,0.3574501586137988,0.2003992592949551,0.9509627349266756,0.006048062309157,0.3894526723420837,0.017083026526104,0.0308318529378149,0.8566382705600332,0.0103605389184842,0.0252367588593617,0.0848723408583708,0.0239506741958061,0.0060459814369954,0.034841550180484,0.4879387545891991,0.0770993974899253,C=CCOc1ccccc1OC(=O)NC,1,3.015420536,C=CCOc1ccccc1OC(=O)NC
12749,0.5747153899498423,0.7584386225348012,0.0228230962608127,0.2738980061971765,0.4573083204393129,0.047020697610018,0.0102146511951664,0.0174935800849358,0.3472874417158995,0.3982932348210954,0.069737178690732,1.0,0.5887045017405897,0.3578710359303003,0.1777548500089813,0.9532201738629754,0.0,0.4458021727129321,0.0207072430452039,0.1319662527481381,0.8566508588595069,0.0194742161042445,0.0325644247192858,0.1079688131655217,0.1075463999441725,0.0035123978125444,0.0348451131052549,0.4879222828741715,0.0666000934051632,CC(=O)Oc1c(C)ncc2c1COC(C(C)C)OC2,2,1.968907123,CC(=O)Oc1c(C)ncc2c1COC(C(C)C)OC2
272,0.5749838246742429,0.7477263571772877,0.010206061085928,0.1077895196735078,0.4066330140243458,0.0,0.1364662388939513,0.0101390340728975,0.3490735285200957,0.4046010576634832,9.134120781371808e-05,1.0,0.6878860799148889,0.3573566865333497,0.4148427785273963,0.8368877366263424,0.0,0.523441212261039,0.0410732565866273,0.0,0.7178618692025938,0.047274608924281,0.0332439312351793,0.0828443152693103,0.0668855020008918,0.0952508790030185,0.1745548244808999,0.5353624448431736,0.1859137755216799,S=c1sc2nc3ccccc3nc2s1,2,1.993337015,S=c1sc2nc3ccccc3nc2s1
3846,0.573610459829563,0.9391055909288164,0.0359983372592489,0.2647233057464995,0.547393211583321,0.0707450846593678,0.0115880025156546,0.0181026178684754,0.3468283144509834,0.4184525332965983,0.0287893285198262,1.0,0.5917979986202974,0.3569679539712844,0.2604402055718707,0.9486368972075148,0.0174096151988763,0.4075978383992686,0.0326610513460605,0.1092568343946558,0.8570738375999888,0.0431424222822725,0.0442857400436261,0.3436071202964762,0.1131403119648061,0.0209147385950448,0.0348681351073712,0.4878634762594962,0.041486917898009,CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)Oc3ccccc3NC2=O)cc1,3,1.717480145,CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)Oc3ccccc3NC2=O)cc1
9626,0.6057691529870366,0.7108561861365837,0.0161721332567944,0.3632671205393588,0.3554031574933864,0.0,0.0092839107844221,0.0244130118353982,0.3530569816419748,0.3419701029284651,9.134120781371808e-05,1.0,0.5820728084764532,0.3586575237446274,0.1852102774596623,0.9572251553230432,0.0,0.5183128661579204,0.0146728686625599,0.0887733911941625,0.7428574544186292,0.0063445084526332,0.0263845651112113,0.0329918196889288,,0.0054076901935295,0.0193488304535775,0.5239095970484365,0.4514913144645135,CN(C)N=Nc1cccnc1,1,2.972506576,CN(C)N=Nc1cccnc1
1929,0.5825751082325443,0.7070712390454258,0.036750529503751,0.2836373533261453,0.3139284669216426,0.0498217230713077,0.0050644363091938,0.0350567914044923,0.3473186992349346,0.386557368581345,0.0090982735100735,1.0,0.6815547856828108,0.3626623539315228,0.1560207531351694,0.976242637411601,0.0242234055811972,0.5618435663555268,0.0333435103536214,0.0,0.9952028417856116,0.0,0.0355119577675001,0.0258174941318504,,0.0,0.0350138292376758,0.4847931672102071,0.1374749534266144,O=[N+]([O-])OCC(O)CO,1,2.606809246,O=[N+]([O-])OCC(O)CO
1009,0.5736234077357312,0.5120541971252168,0.0086858409707238,0.3233832913768527,0.1207584510819728,0.0,0.0036573623404148,0.0132945681030514,0.6783291681542305,0.2239961664481632,9.134120781371808e-05,1.0,0.5061179535012578,0.3641207697554597,0.0948903434796412,0.9836686756815246,0.0,0.6819560186026292,0.0078806055925719,0.0572634389105794,0.5698395898936023,0.0,0.005814606191552,,,0.0,0.0174631430525262,0.5356962775265012,0.3648305489209383,C1CN1,0,3.634164788,C1CN1
73,0.995656551138582,0.7743558066914694,0.0295215661434311,0.2860101353342558,0.5165650726063966,0.0353586364180732,0.0119046881527434,0.0418313772344807,0.3472658355010266,0.4566307779112482,0.0573039725219291,1.0,0.6474441027281438,0.3563690484586632,0.2035436509511337,0.9457772853567028,0.0170876751577291,0.4468634808611542,0.0267847201020096,0.1902067644593719,0.9951940011363202,0.0707431461283829,0.0447431586073215,0.2405443824911523,0.2226735852253861,0.0487333406908513,0.0608287890995625,0.4132594895857903,0.1555032563550277,Cc1c(F)c(N2CCNC(C)C2)cc2c1c(=O)c(C(=O)O)cn2C1CC1,2,2.074280008,Cc1c(F)c(N2CCNC(C)C2)cc2c1c(=O)c(C(=O)O)cn2C1CC1
3719,0.574202735157501,0.710341218561989,0.0095251291593261,0.2699795786724865,0.4249563039930407,0.0,0.135864513367963,0.0174458744029545,0.3491632024447131,0.3060633148862426,0.1126666595882326,1.0,0.51372173331367,0.3607884679777666,0.1349152214461466,0.8453299224213332,0.0,0.620143455140707,0.0201684596181821,0.0528631719455289,0.5900892579234646,0.0126890169052664,0.0193151446763187,0.1181086557351238,0.017271424783737,0.0444287085449339,0.1745121571301727,0.5356360662891522,0.1579343281353899,S=C(NC1CCCCC1)NC1CCCCC1,1,2.681993363,S=C(NC1CCCCC1)NC1CCCCC1
9169,0.9958092601088018,0.959682963506902,0.0423484233654664,0.2344061850083293,0.5734994380689031,0.1052465722117844,0.0108423922323851,0.0594661857529971,0.3471303676830778,0.4103792486564653,0.1325478797256494,1.0,0.5903282889214558,0.3575751015370403,0.1857366854512265,0.9515813854353786,0.0757573364028831,0.4192845767126296,0.0384224421256801,0.1316471404967074,0.9952912576259868,0.0965913418935704,0.0542885247751188,0.2848566613097131,0.120640751347222,0.0692042518021581,0.0608378418050852,0.4132079073738015,0.0,CCCC(=O)OC1(C(=O)COC(C)=O)CCC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,2,2.104280499,CCCC(=O)OC1(C(=O)COC(C)=O)CCC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C
6114,0.5737713562884708,0.7503190338096906,0.0390585720224074,0.3273170247665875,0.5266807309857919,0.0489925678438977,0.0115263180905509,0.0224553625521826,0.3468506709124935,0.4380843595495882,0.0205244918101572,1.0,0.59696262034516,0.3570404829902489,0.2394608947138661,0.9490803898815582,0.0118500928581839,0.5837040376930317,0.0354375819399795,0.0497618667987381,0.8558391790285881,0.0375591425851623,0.0366432792407663,0.3182691217517497,0.1670601401071589,0.0166264489517376,0.0348564979495756,0.4878636936707822,0.0927801085065203,Cc1ccc(Nc2cc(C(=O)O)c(Nc3ccc(C)cc3)cc2C(=O)O)cc1,3,1.779713961,Cc1ccc(Nc2cc(C(=O)O)c(Nc3ccc(C)cc3)cc2C(=O)O)cc1
4294,0.575110792943837,0.7133765934246072,0.0201904234050555,0.3559242086396892,0.4667673191700011,0.0218569998443633,0.0107361612371535,0.0126270689313738,0.627601904918338,0.3648712973962528,9.134120781371808e-05,1.0,0.596463602876319,0.3574246135538493,0.2699530096634654,0.9510122686678204,0.0,0.3725797850498369,0.0183186365187406,0.0,0.85537045245815,0.0230495558237507,0.0269082658550109,0.1706029118002804,0.0191754998287492,0.0159190277803141,0.0348172682908732,0.4879648722793712,0.1279178613105557,C(=Nc1ccc(N=Cc2ccco2)cc1)c1ccco1,2,2.335711041,C(=Nc1ccc(N=Cc2ccco2)cc1)c1ccco1
1651,0.4400892758560677,0.708222047729351,0.00730814149132,0.0807504950057809,0.3937756632432517,0.023439002723562,0.1412318064958866,0.0222809018403106,0.3488700316007183,0.3566655460194759,0.0205244918101572,1.0,0.7111753443115774,0.3637458006241963,0.2948813397888721,0.8260670772421695,0.0,0.3969080107402696,0.0660332968157899,0.0944413632903825,0.8537610892560248,0.0,0.0505895703519958,0.0138000310894901,0.0029014175528941,0.0,0.1759133820949761,0.4881905164655944,0.0,CCOC(=S)SSSSC(=S)OCC,1,3.04716296,CCOC(=S)SSSSC(=S)OCC
11252,0.5748978530056685,0.7681959193321001,0.0260179338466715,0.2978273450128695,0.5176515869058463,0.0,0.0660681806138345,0.0101390340728975,0.3488589841276324,0.4339023418489638,9.134120781371808e-05,1.0,0.6544446144259632,0.3558360505690811,0.3475458590187932,0.9431981826813244,0.0,0.5111316692619393,0.0236058978825811,0.186467742617236,0.8558479641039892,0.0704100782849814,0.0377538797879779,0.3411458660919954,0.2818150220488539,0.021808162224861,0.2040105828005139,0.4879712213410705,0.1010301191308224,O=c1c2cc(Cl)ccc2[nH]c2cc3c(=O)c4cc(Cl)ccc4[nH]c3cc12,3,1.7438375309999998,O=c1c2cc(Cl)ccc2[nH]c2cc3c(=O)c4cc(Cl)ccc4[nH]c3cc12
1247,0.5736108460117102,0.7158188974875761,0.0151744888061917,0.2933330605283402,0.4221649896663593,0.0235816948864559,0.0660660380194735,0.0188449463115863,0.3491259550103168,0.464810751278549,9.134120781371808e-05,1.0,0.7094303708718785,0.35644348290322,0.2881438288753076,0.9460725431619134,0.006048062309157,0.4432786607045269,0.0137677125051633,0.0468537340731906,0.8565243128217469,0.0125062767852494,0.0306727925299544,0.0952309122251643,0.017271424783737,0.0060459814369954,0.2040105742328702,0.4879539623079368,0.0787745989204976,O=C(Nc1cccc(Cl)c1)OCC#CCCl,2,2.427379948,O=C(Nc1cccc(Cl)c1)OCC#CCCl
2695,0.4405352179447293,0.9361131661954192,0.011662938696332,0.2377499693304275,0.3162752289574645,0.0243535917590549,0.0665450714730137,0.0220957974744759,0.3524220325461843,0.3935143583818291,0.025185613007775,1.0,0.7207578537186394,0.363740317042067,0.2395073641757282,0.9811476024681486,0.0100078064417529,0.5276825875210149,0.0105817065067078,0.0289035036829259,0.8533608409887908,0.0,0.0286306443745215,0.0064543735329626,,0.0,0.2040281757537717,0.4882167903803167,0.0,CCOC(O)C(Cl)(Cl)Cl,2,2.342101777,CCOC(O)C(Cl)(Cl)Cl
11217,0.5761975388404792,0.935201545102354,0.0314891426987865,0.2647021106242527,0.543532863408032,0.0369876821563288,0.0124369714187739,0.0451062612265472,0.3540840727805088,0.3931150175836334,0.0568364251156081,1.0,0.5710528040234507,0.3559627617161454,0.1993777581554093,0.9437468562168309,0.0060587090966886,0.383777990517836,0.0285698891902084,0.105058313943562,0.8536026211669957,0.0668819929162447,0.0393582013312613,0.2632866504058031,0.0604518250048555,0.029892204220348,0.0347631339267197,0.488206467997484,0.1261652306437743,CC(C)(CCn1c(O)nc2ccccc21)NCC(O)COc1cccc2ccccc12,2,2.224817837,CC(C)(CCn1c(O)nc2ccccc21)NCC(O)COc1cccc2ccccc12
3915,0.4400646531711427,0.7394896412241877,0.019671806647004,0.2836370069521208,0.385743676893632,0.0369876821563288,0.0109602437502975,0.0299148043085007,0.3525890185701737,0.3468019462398219,0.0193148488112453,1.0,0.5355225720483052,0.3572169778094251,0.1691758605180305,0.949862251365719,0.0060587090966886,0.3833287135743978,0.0178480989924749,0.0,0.8536008898779905,0.0125062767852494,0.0180682329817324,0.0947099841047797,0.0190096627068851,0.0060459814369954,0.0347631570500487,0.488206949151085,0.0,Cc1ccccc1OCC(O)CO,2,2.464713642,Cc1ccccc1OCC(O)CO
751,0.4422699571068376,0.9379344071504986,0.0104119242265286,0.2565386466098742,0.4024212164121573,0.0235816948864559,0.0101766466217063,0.0127756549743119,0.3490987106937078,0.3976270085196013,0.0511742177136724,1.0,0.4758212299714663,0.3584648161241213,0.1341610678718666,0.956004374905285,0.0,0.4101817080314039,0.0094466694204486,0.0,0.8565198121546848,0.1325473671911479,0.0121859373021609,0.0443516580794137,0.0456588129002588,0.1535779062799458,0.0348392804583678,0.4879543385594936,0.0,CCOC(=O)C1C(C=C(C)C)C1(C)C,2,1.877924827,CCOC(=O)C1C(C=C(C)C)C1(C)C
10572,0.4427581802892402,0.9400708682195916,0.0135157069617371,0.0309749840584087,0.3507422149329908,0.0208265225705754,0.135963942409488,0.0143874741105535,0.3416561326574964,0.3770120939783451,0.0482058353433089,1.0,0.5539551042093449,0.3604396939763424,0.1335777383860565,0.8450850159575868,0.0097643157379881,0.518636631546167,0.0152727142113108,0.0236589141987518,0.8550169053355331,0.0,0.0184545236727521,,,0.0,0.1745494734016727,0.4879911015493815,0.0,C=CS(=O)(=O)CCCCCC,2,2.487,C=CS(=O)(=O)CCCCCC
11262,0.4422613752721405,0.7033547725625762,0.0104119242265286,0.2844135252884509,0.2911396765264202,0.0235816948864559,0.0069056625976954,0.013284044807376,0.3417730393368294,0.4761446684298258,0.029998971518738,1.0,0.5048191033865701,0.36099498598967,0.1143505040082547,0.9683653950812806,0.0,0.4113305141499727,0.0094466694204486,0.0,0.8552737248752666,0.0,0.0120064023425361,0.0193631205988878,,0.0,0.0348391409480259,0.4879544751936655,0.0,CC(C)CCOC=O,3,1.072061505,CC(C)CCOC=O
7324,0.576084410119303,0.7295748887249102,0.0529622518260456,0.1184528663144199,0.5084886015595821,0.0826072781840428,0.1356453402689882,0.0600652260122661,0.3485110178217807,0.5389460176816139,0.0381573073731696,1.0,0.7223248702882658,0.3601554701139292,0.2135852095845348,0.84935970116239,0.0236385207819435,0.4188963450283034,0.0571397783804169,0.0517062193861042,0.8574241734445105,0.0144410045370474,0.0694629252983006,0.0993441741442567,0.0712412055816873,0.0031415841091483,0.1745017016081788,0.4878553992817693,0.1461040926467329,CCOC(=O)C(=O)Nc1cc(SCCOC(=O)C(=O)OCC)nc(C)n1,2,2.381789474,CCOC(=O)C(=O)Nc1cc(SCCOC(=O)C(=O)OCC)nc(C)n1
3034,0.575472457626818,0.9376269859873598,0.0011916308715532,0.26331327019636,0.3921886794734072,0.0113203362782577,0.0111242168408495,0.0175861491598741,0.3540720542662769,0.437456231271066,0.038731355634728,1.0,0.4550136918743248,0.3571353914338784,0.1683307856945404,0.949518438979442,0.0,0.5839071737587241,0.001081158743557,0.0811672995092941,0.6079159482610544,0.0721508163774203,0.0070387024303982,0.0676609755660857,0.0274166778706938,0.0411068581763461,0.0176406101760949,0.5352416073988604,0.1019157718488677,CC1=[N+](C)c2ccccc2C1(C)C,2,2.391795741,CC1=[N+](C)c2ccccc2C1(C)C
2981,0.4540098542710395,0.9362271815057548,0.0140659949721886,0.2662756100964839,0.367458631831832,0.0360469313991514,0.0076859585864407,0.0117588753081838,0.349020457898646,0.422786080316793,0.0696556297245132,1.0,0.5048191033865701,0.3602755327439335,0.1143505040082547,0.9646966885288472,0.0109343638668953,0.5319794012522152,0.0127619834413893,0.0,0.8675542039253847,0.0,0.0185825340598864,,,0.0,0.0356034879147023,0.4829858212114987,0.0,CC(C)(C)OOC(=O)C(C)(C)C,2,1.6143970090000002,CC(C)(C)OOC(=O)C(C)(C)C
9222,0.591187694564175,0.7284127078174022,0.0245848096755676,0.354434975944763,0.372594811789681,0.0,0.0106884995254064,0.0071869615932461,0.3416180764672973,0.3414131945105323,9.134120781371808e-05,1.0,0.7107149718834174,0.3574276532935513,0.2402304380882359,0.9510181373801826,0.0,0.5701888435394711,0.0223056338787018,0.0308318529378149,0.8587899476512584,0.0094099417609976,0.0307408615033684,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.0349105117007294,0.4858544362995493,0.3029911684760432,CN(N=O)c1ccc(N=O)cc1,2,2.08116327,CN(N=O)c1ccc(N=O)cc1
5103,0.3445545809147707,0.9664744966637824,0.0,0.19931896903223,0.3746450448109192,0.0,0.2093882269155216,0.0104246458010129,0.3537036897821403,0.3241773396612177,0.0436402731379958,1.0,0.7020666783199382,0.3608074386688304,0.414806951168964,0.9649117341037646,0.0037553883492497,0.7032399795874325,0.0,0.0,0.5898065410089458,0.0233112125665894,0.0341593758122922,,,0.0096190975643118,0.5909327030334066,0.7913857959629813,0.0,ClC1(Br)CCCC(Br)(Br)C1(Br)Br,2,2.011221007,ClC1(Br)CCCC(Br)(Br)C1(Br)Br
5190,0.1201656896512597,0.93785871835445,0.0,0.0175016639890113,0.3966193576880568,0.0,0.1429860333658128,0.0187495234158608,0.3515889628125074,0.2442427605084949,0.0875879453628142,0.9572065363167924,0.4586672103530164,0.361913102538984,0.1094434517644644,0.8258216592264928,0.0059930361157169,0.5899449230015245,0.0150500170614751,0.0,0.3063788385873694,0.0,0.0133993163155109,,,0.0,0.1748345397563215,0.793244922972816,0.0,CCCCP(=S)(CCCC)CCCC,2,2.521,CCCCP(=S)(CCCC)CCCC
4619,0.5760929690997714,0.9363800840068848,0.0315881153625368,0.1184428188456622,0.4121290610501124,0.0356930943030305,0.1356452045195604,0.0358313148218101,0.3488462964248969,0.4818849831347434,0.0286976568648714,1.0,0.7374807734117811,0.3611419152070347,0.1900579481931669,0.8493777444992104,0.0115459197154251,0.5458318916493559,0.0377471668971462,0.0308318529378149,0.8568887902192377,0.0192038120407299,0.0441786462137958,0.017975128871139,0.011514283189158,0.0117809404093063,0.1745016963164807,0.4876654693082184,0.2427659717876165,CNC(=O)ON=C1SCC(=O)NC1(C)C,0,5.318809466,CNC(=O)ON=C1SCC(=O)NC1(C)C
2221,0.5736143589098639,0.9351997609524154,0.020376492012906,0.2659342976324452,0.3988273686093858,0.0345101948086376,0.0086825752875391,0.0118841591262726,0.349114967735668,0.467295944891453,0.0484803835295788,1.0,0.595326652042019,0.3593554342493861,0.1640777387915296,0.960399506246617,0.0116075846498494,0.3900121999305725,0.0184874553258741,0.0265388823119662,0.8566564772193666,0.0051802694592421,0.0255910129871146,0.0381548734403403,0.0072535438822354,0.0042751544730274,0.0348444830271746,0.4879116760114197,0.0892855318640938,CCC(C)(C)OC(=O)Nc1ccco1,1,3.016228182,CCC(C)(C)OC(=O)Nc1ccco1
8673,0.5736090222692856,0.7461292559575198,0.0195292860112037,0.2288068469421614,0.4465388327908738,0.0244962839219488,0.2092161779858105,0.0111961671869409,0.3491353648547699,0.3905533088804541,9.134120781371808e-05,1.0,0.6891166827148242,0.3572488620661114,0.3232101092679312,0.949655623106336,0.0,0.5601287797732042,0.0177187909699897,0.0640150561801103,0.8556471098503703,0.0279231096251504,0.0302165454253083,0.1810273308207143,0.0705467826163804,0.0112819549522427,0.590905276311083,0.4880122901047975,0.0704002677364826,O=C(Nc1ccc(Br)cc1)c1cc(Br)ccc1O,1,2.956622829,O=C(Nc1ccc(Br)cc1)c1cc(Br)ccc1O
1014,0.5736243064477222,0.7046688093170099,0.0086858409707238,0.2890911864872394,0.176837903189174,0.0,0.0053462944996803,0.0127861782699873,0.3548488485506537,0.2353249095376697,0.0192231771562905,1.0,0.4834678753255075,0.3625040908727639,0.0948573660247206,0.9757773337069064,0.0,0.6799613538860124,0.0078806055925719,0.0550633054280542,0.5706127066861405,0.0,0.0060348842288359,0.0129087470659252,,0.0,0.0174633444313461,0.5356962625257021,0.2839887242595258,CC1CN1,0,3.477852083,CC1CN1
10242,0.5760509914668479,0.7581904497570644,0.0233140006730141,0.1172621666484246,0.4808643096091549,0.0364649911756295,0.1356452840506117,0.0346460959001394,0.3491008382499725,0.3688039914237189,0.0960767802759262,1.0,0.5667246645995341,0.3583147889631398,0.1470467583017015,0.8493698064040919,0.0,0.4623175362062164,0.030240117813976,0.0791462733623361,0.8556665609297545,0.0160413042753415,0.0313373154169589,0.1746075489234733,0.0925901242724322,0.0078539602728708,0.1745016985664309,0.4877251750175667,0.0568210798735896,CCCC(=NOCC)C1=C(O)CC(CC(C)SCC)CC1=O,2,2.087711934,CCCC(=NOCC)C1=C(O)CC(CC(C)SCC)CC1=O
12724,0.5740931274069767,0.7620635807288134,0.0575862546764583,0.1176427089216414,0.4995697503274469,0.0952413685813167,0.1356455225707926,0.059525998539269,0.3468281033659547,0.4692594099286847,0.0374610399642533,1.0,0.7284281478573905,0.3593061173668985,0.2214620902452576,0.8493112321189907,0.047770879440885,0.4348761028366937,0.0613351053321599,0.0302896683678868,0.8573247354473731,0.1243985771907315,0.0684777306603796,0.0658904087570105,0.1603895477615148,0.112246370185811,0.1745017013282018,0.4878536789266221,0.1029949712445131,CC(=O)OCOC(=O)C1=C(COC(N)=O)SC2C(C(C)O)C(=O)N12,3,1.6816560319999998,CC(=O)OCOC(=O)C1=C(COC(N)=O)SC2C(C(C)O)C(=O)N12
5769,0.4422794221917543,0.7623985807724226,0.0184207921772006,0.3169750351053029,0.4939991795995924,0.0362157852837298,0.0119825666712122,0.0184461569584878,0.347251555100611,0.4171300310366649,0.0511742177136724,1.0,0.490905335312389,0.3564730372266145,0.1823336137788713,0.9462410713595972,0.0059250464290919,0.3752322171155442,0.0167130619062157,0.0265811120099755,0.8556705935583452,0.0176028829360802,0.0174820986164436,0.1909506827434245,0.1030586821268862,0.0039269801364354,0.0348406654071309,0.4879375997434121,0.0,COc1cc(C)c(C=CC(C)=CC=CC(C)=CC(=O)O)c(C)c1C,2,1.911738056,COc1cc(C)c(C=CC(C)=CC=CC(C)=CC(=O)O)c(C)c1C
8430,0.4422716140318596,0.7284314936233915,0.0104119242265286,0.2918536945305268,0.3718093961342937,0.0235816948864559,0.0109463167965516,0.0060968568336358,0.3473449403405992,0.392286263974992,0.0295314241124171,1.0,0.5163339811206057,0.3572420772990827,0.1900615128184775,0.950018091735166,0.0,0.4165117110518022,0.0094466694204486,0.0302896683678868,0.856546659366076,0.0051802694592421,0.0120544209783989,0.0701118917017546,0.0239506741958061,0.0069812980203296,0.0348393006410201,0.4879543622087209,0.0,CC(=O)OC(C)c1ccccc1,3,1.340322469,CC(=O)OC(C)c1ccccc1
6647,0.5742155274434795,0.7153626373917892,0.0162829826401947,0.2980571876843093,0.3985792117928707,0.0118621935246749,0.0660272656056084,0.0127753351967872,0.3491310751946099,0.3872203384285788,0.0199652727488814,1.0,0.6502933729760833,0.3572710996112674,0.2018982473623713,0.950038729429322,0.0,0.579876409671479,0.0147734415689373,0.0792362395844009,0.8556462853995648,0.0125062767852494,0.0246377482849086,0.0966054055831757,0.0140064392381388,0.0060459814369954,0.2040017838284584,0.4880204983430855,0.1745948998982823,CCNC(=O)NCc1cccc(Cl)c1,2,1.72566666,CCNC(=O)NCc1cccc(Cl)c1
3556,0.4422690513001448,0.7078929453652124,0.0104119242265286,0.3424791457382639,0.2924617834393019,0.0235816948864559,0.0086833360661646,0.0127756549743119,0.3491342286184318,0.4114535887983501,0.0205244918101572,1.0,0.5267123638910837,0.3592636083541032,0.1428510199222161,0.9598111792819888,0.0,0.4135992668685292,0.0094466694204486,0.0265811120099755,0.8565191223754514,0.0,0.0120570896884085,0.0243960032341917,,0.0,0.0348392512222416,0.4879544252896679,0.0,CC=CC(=O)OCC,2,1.580331833,CC=CC(=O)OCC
2280,0.5815769696638313,0.7666203183333707,0.0438053009758704,0.2794692787936598,0.514163241763718,0.0476055775685515,0.0118802980517719,0.0160477848566386,0.3468393636358785,0.4475275543564602,0.0285147803335563,1.0,0.6162297739129403,0.3565666717846074,0.2621352207589064,0.9464594868231232,0.0220515944442513,0.4077931596443638,0.0397442574666403,0.1070567009121306,0.9952019539901924,0.0337867379934499,0.0424619490829231,0.2966284567414502,0.1853835809591267,0.0148687571580493,0.0349644638851288,0.4852841875593435,0.0485276125607623,CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)oc2ccccc2c1=O,2,2.8380631480000003,CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)oc2ccccc2c1=O
6965,0.4421524962046781,0.9378569754812828,0.0140659949721886,0.0244290765323482,0.3359598030778676,0.0336788742236962,0.1391528854699733,0.0197440351815832,0.3514707009987526,0.4578008291069657,0.0205244918101572,0.8726794663654972,0.6704521918991756,0.3637467137501941,0.1464680081579975,0.8417115494054846,0.0067472271147498,0.541345811057528,0.0253731075232125,0.0,0.8545970266080228,0.0,0.0319472365744719,,,0.0,0.1745780091184245,0.4881262320286602,0.0,CCOP(=O)(OCC)SC,0,3.592261645,CCOP(=O)(OCC)SC
8564,0.5760971160476644,0.715465090597589,0.033472554880342,0.3274220627287916,0.3207102610655415,0.0237243870493498,0.0051716569819628,0.0180299592144895,0.3489077710510237,0.399677125349879,0.0095658209163945,1.0,0.7498175076386465,0.3624808602161909,0.2244883522501786,0.9752431786695728,0.0117267629893352,0.5508490705030367,0.0303694258364612,0.0,0.85582557562425,0.0179449798006093,0.0304654546243829,0.0268512759476997,0.0217606316467063,0.0043017912072007,0.0348148898343755,0.4879709919354069,0.3943297715883803,NC1=NC(=O)CC(=O)N1,3,1.104112374,NC1=NC(=O)CC(=O)N1
9282,0.5740534343180272,0.7540031106700633,0.0116946099487321,0.2926757252599212,0.4651882017692899,0.0235816948864559,0.012384676999827,0.0303897014747109,0.349120098200752,0.3954614626840693,0.0397479994135888,1.0,0.5316232148816366,0.3559627558911147,0.1852454947063163,0.9437467809139232,0.0060587090966886,0.3932333891361473,0.0106104416228156,0.0808268614533227,0.8556776786916377,0.0220989586662641,0.0195397163891103,0.1828715176640371,0.0654095241471157,0.0112819549522427,0.0348072894354697,0.488008641734113,0.0655139966909041,CCN(CC)C(=O)C(C)Oc1cccc2ccccc12,3,1.5584845669999998,CCN(CC)C(=O)C(C)Oc1cccc2ccccc12
8241,0.5769658717556718,0.7078965625972184,0.0198301629090045,0.285951423560061,0.3332596165212108,0.0235816948864559,0.0065656000106633,0.0127756549743119,0.3252523051879041,0.4209120277359094,0.029998971518738,1.0,0.6037008148187956,0.3613060130636661,0.1585924336398581,0.9698617224591553,0.0059250464290919,0.4117389747237899,0.0179917745730141,0.0,0.8565178333610027,0.0,0.017887053416579,0.0373124423275891,0.0048356959214902,0.0,0.0348392643670778,0.4879543205838221,0.1064044902875623,CC(C)COC(=O)CC#N,2,1.49460398,CC(C)COC(=O)CC#N
2867,0.5755040407119021,0.7570706787755537,0.0133098438211365,0.2856663169700685,0.4478046157716701,0.011719501361781,0.0660692333902229,0.0258725069857828,0.3526364038746299,0.3531496961768651,0.0287893285198262,1.0,0.6517789759253664,0.3572406544848895,0.2172891172502019,0.949718085417535,0.0,0.5071549770249966,0.0120759325443149,0.1544512927705895,0.8533600578681908,0.020597102299143,0.0318754372207271,0.1433913160350122,0.088255949006193,0.0138395559296488,0.2040105766747762,0.4882402873342514,0.1411271275127369,CCOC(C1=NCCCN1)c1c(Cl)cccc1Cl,2,2.662289296,CCOC(C1=NCCCN1)c1c(Cl)cccc1Cl
4813,0.5745836007292071,0.9376925174517874,0.0220748629228607,0.0310026458710767,0.5433375174585248,0.0568771873806594,0.1357382069535797,0.0498710523173117,0.3505110086543702,0.5283461725133072,0.1903230309720221,0.822078982374558,0.5032276157267889,0.360900329330324,0.1058793824176889,0.8697134871737894,0.007764696462892,0.5243502587327517,0.0235520195398789,0.0,0.8546051697261472,0.0132649096833686,0.039577045272785,,,0.0192381951286237,0.1650834162395912,0.4881062709691685,0.0446917573993436,CCCCCCCCCCCCCCCCCCOP(=O)(O)OCC[N+]1(C)CCCCC1,2,2.8782185260000004,CCCCCCCCCCCCCCCCCCOP(=O)(O)OCC[N+]1(C)CCCCC1
8992,0.4413443848998311,0.7069455370200163,0.0227755893822126,0.0620772641540365,0.204328640270571,0.0343113377562475,0.1357567712948528,0.0200852660952174,0.3472448454013676,0.366815428634531,9.134120781371808e-05,1.0,0.6830028684841003,0.3673419573249593,0.1803014348581457,0.848416185824311,0.0168931682764483,0.5880480267482282,0.0275641601264344,0.0,0.8537063190672172,0.0,0.0229375320537583,,,0.0,0.174527797393689,0.4881275878374712,0.0,O=S(O)CO,3,1.107693757,O=S(O)CO
6403,0.4417315023044039,0.7650260718777574,0.0288327164037292,0.2989366988032475,0.4945887962720338,0.0597974801701858,0.0105801184423651,0.0379702532574363,0.3488987771670618,0.4533966641891083,0.0955782338862133,1.0,0.514070491931992,0.3576203135358249,0.1479998412572425,0.951650235528711,0.0,0.380507133996362,0.0261597313266643,0.0776654607378266,0.8559097634615987,0.0166750357136659,0.030029291272012,0.1249554061622991,0.1323839235092896,0.0034008645583099,0.0348258600277457,0.4879714449554686,0.0,COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O,3,1.5294868190000002,COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O
7010,0.3458629949510388,0.7477557522582179,0.0,0.2848225408965634,0.269368765127937,0.0,0.0663177064821984,6.257541731269304e-05,0.3418075801103514,0.3373999468147281,9.134120781371808e-05,1.0,0.6121723106584304,0.3587454777008817,0.381957397412493,0.956788258419161,0.0,0.664706496877284,0.0,0.0,0.5981503220251071,0.0,0.0167645514055669,0.0182557251738753,0.0145070877644708,0.0,0.2040224951998482,0.7880369189464926,0.0,C=CC(Cl)=C(Cl)Cl,2,2.364570307,C=CC(Cl)=C(Cl)Cl
9072,0.3449566005088875,0.7042267289127924,0.0,0.2651874404664045,0.2393144360165433,0.0,0.0661201276642354,0.0173862081418057,0.3524658694710766,0.2709719385825679,0.0080257011527572,1.0,0.5999106173045115,0.3627375040568928,0.269695376256413,0.975937197165243,0.0,0.7294872319057443,0.0,0.0514471734594843,0.4298248389766325,0.0,0.0167948324607754,0.0258174941318504,,0.0,0.2040193756315599,0.7943155066567105,0.0,ClCC(Cl)CCl,1,2.9157387260000003,ClCC(Cl)CCl
10734,0.5742477349482276,0.7430382175264048,0.0142283101407391,0.2862813794384092,0.5142323218325096,0.0243535917590549,0.0660275460849851,0.0682475545958618,0.3526648639708691,0.3183469528886843,0.0090066018551187,1.0,0.580547529216766,0.3570341006759859,0.188801076605361,0.9489645101288344,0.0,0.4980631688226148,0.0129092509114419,0.1651313979502701,0.8532404366329928,0.0261458908480025,0.0330301764621947,0.2349882975433121,0.0391923478606474,0.023910046043917,0.2040017884627933,0.4882128852232289,0.1081273200568071,OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,2,2.7350802510000003,OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
5572,0.5732453501833705,0.7024466308562987,0.0103010748431283,0.2954569345962,0.1611874666934929,0.0,0.0055343618340566,0.006170181927118,0.3513009997544082,0.1970932402230162,0.0294397524574623,1.0,0.4442833859943725,0.3621896000339947,0.0583940575259331,0.9743927372903148,0.0,0.7329380072103471,0.0093460965140712,0.0,0.4427426252435384,0.0,0.0053893374173512,,,0.0,0.017424875230622,0.5357766906620071,0.2536106741608438,CC(C)N,1,2.333925091,CC(C)N
9390,0.5752818075846335,0.7268048196132157,0.0132306656901363,0.3513200763180906,0.3859468873403564,0.0348811838232726,0.0092849120330521,0.0254241584491224,0.3490465477719707,0.4805533176445177,9.134120781371808e-05,1.0,0.623138520146619,0.35867226132691,0.1736933181510132,0.9571786196968274,0.0,0.4693052279654305,0.0120040947540453,0.0882025881875961,0.8566267290738644,0.0125062767852494,0.0259824449091305,0.0431316536236189,0.0072535438822354,0.0060459814369954,0.0348394259676175,0.4879539264744716,0.1965158243924147,CN(C)C(=O)Oc1ccc[n+](C)c1,0,3.684162876,CN(C)C(=O)Oc1ccc[n+](C)c1
7104,0.3457955485437958,0.7246702037049593,0.0,0.0942714019374124,0.3336652877546098,0.0,0.1390725021182709,0.0150189507258249,0.3524212477408744,0.3207401068371947,0.0423562820540501,1.0,0.6935690020939873,0.3622740570402803,0.2651163312877797,0.8350230991575501,0.0048004116184471,0.6931113681191533,0.0181749609382015,0.0229672035916127,0.441904272338089,0.0,0.0297504814510689,,0.0190096627068851,0.0,0.2040224894001305,0.7938096965440191,0.0,CC(C)SSC(Cl)C(Cl)Cl,1,3.078493068,CC(C)SSC(Cl)C(Cl)Cl
7505,0.5736645213959519,0.7132749395760268,0.033484431599992,0.2834124254451449,0.4529556911858245,0.0362157852837298,0.0109541626170447,0.0367689764879038,0.3472870886738691,0.3516387525920459,0.047921164468303,1.0,0.5844697256804413,0.3572382569388719,0.1553732197096557,0.9499706280728394,0.0060587090966886,0.3831269990623279,0.0303802015050016,0.0550633054280542,0.8556543721719918,0.0103605389184842,0.0302988766858213,0.1470924138952238,0.0297126299247521,0.0060459814369954,0.0348086130292116,0.4880048074186851,0.1196621099111665,CC(C)NCC(O)COc1ccc(CC(N)=O)cc1,2,1.948316771,CC(C)NCC(O)COc1ccc(CC(N)=O)cc1
5957,0.5742469250536091,0.9390741675171322,0.0581523783131099,0.2483827296549407,0.5043905741230418,0.0590255832975868,0.0105400007067405,0.061352275467644,0.3471959902280118,0.4634037804295255,0.0365861510445797,1.0,0.6792140446180531,0.3576578540552842,0.2084289569466964,0.9519482110763888,0.0233449944267163,0.4298624537889923,0.0527612650634866,0.134928899648406,0.8566862784976217,0.2040881443850727,0.0561693057173911,0.0889717536435695,0.2352921934011062,0.1392235231994771,0.0348533046815734,0.4878988152952094,0.2019471913728739,COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1CC1NC12,0,4.047056692,COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1CC1NC12
7290,0.5738832622629084,0.9374207701515744,0.0628753538272728,0.0285987587702888,0.467798586603917,0.0716219039424015,0.1358672229238461,0.059437779501673,0.3470988028781341,0.4214394271133945,0.0567447534606533,0.851480449819252,0.6969292367927061,0.3619265057087152,0.1539494321254731,0.8663460264562334,0.0429571339493048,0.5290336435563199,0.060570032865789,0.0561138525800957,0.8560350391304146,0.0,0.0597414617818219,0.0369965237527376,0.076442660709053,0.0,0.1650819301846537,0.4878949954152169,0.1687279961534665,CC(NC(=O)C(C)NC(=O)C(N)CCP(C)(=O)O)C(=O)O,1,3.081452104,CC(NC(=O)C(C)NC(=O)C(N)CCP(C)(=O)O)C(=O)O
10558,0.5747170860587272,0.9861714162451398,0.068370316118688,0.2250567619156264,0.5725381441333316,0.1111057386318805,0.0102313399237476,0.0886087721465071,0.3490617801940465,0.4386007020762022,0.1474750898882187,1.0,0.583962811926917,0.3591465419453831,0.1741128746045607,0.9593005600414888,0.0740820190979173,0.4255628166048883,0.0620319318977747,0.0788884881242056,0.8565796966807889,0.3017390888806107,0.0620696245829207,0.1045454815593935,0.0587513941685041,0.1265169416738596,0.0348608522130304,0.4879053751253615,0.035723614825901,CC(C)[C@@]1(O)[C@@H](OC(=O)c2ccc[nH]2)[C@@]2(O)[C@@]3(C)C[C@]4(O)O[C@@]5([C@H](O)[C@@H](C)CC[C@]35O)[C@@]2(O)[C@]41C,2,2.818,CC1CCC2(O)C3(C)CC4(O)OC2(C1O)C1(O)C3(O)C(OC(=O)c2ccc[nH]2)C(O)(C(C)C)C41C
10490,0.5740447370156183,0.7051467281427263,0.0012826857222035,0.2993063874238429,0.5377763985796635,0.0,0.0076542292786455,0.0248638098914518,0.3524254231372963,0.2181904015296118,0.2581285801172701,1.0,0.3828674201227106,0.3610542306081307,0.0897387900593261,0.9686827998620676,0.0,0.5400492206253922,0.001163772202367,0.0,0.7118614707296459,0.0,0.0073896808293716,,,0.0,0.0175024526069264,0.5355848354870301,0.0448700064671811,CCCCCCCCCCN(CCCCCCCCCC)CCCCCCCCCC,2,2.167,CCCCCCCCCCN(CCCCCCCCCC)CCCCCCCCCC
11778,0.9956565206802772,0.7736688457415275,0.0260416872859716,0.1184081914783898,0.5099498753523247,0.0353586364180732,0.1356454754416824,0.0602328723388635,0.3472792584579067,0.4572435223463775,0.0169724083022326,1.0,0.7184126502173004,0.3565489292173868,0.2314523485621781,0.8493225594946651,0.0170876751577291,0.4484200591212355,0.0327149296887627,0.1954356196691192,0.9951934769099684,0.0506389789661609,0.0522807619333385,0.2246025473282641,0.1748039219647202,0.0332239864044214,0.1745017008752451,0.4132594996862092,0.1659356662345503,CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2SCC4)CC1,2,2.860563928,CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2SCC4)CC1
9502,0.44225409860868,0.9379844804391564,0.0147667214315406,0.2568697822035047,0.4482775402033975,0.0244962839219488,0.0125715990139986,0.0112589689847476,0.3473393428513646,0.4056175157714711,0.0474637397507181,1.0,0.4877382663668489,0.3558366509763061,0.1977847448210174,0.9431490203039248,0.0112998879552949,0.5595330321545247,0.013397747885275,0.0,0.8556591223122301,0.0208601163312768,0.0113232804785439,0.1830060207461598,0.0456588129002588,0.0112819549522427,0.0348385817180474,0.4879529297455177,0.0,CCC(CC)(C(=O)O)c1cccc2ccccc12,2,2.35096192,CCC(CC)(C(=O)O)c1cccc2ccccc12
5382,0.5751885396807819,0.7612998495378333,0.0219204655674102,0.298032527318839,0.3917690057900987,0.0235625903194555,0.0660272235208809,0.0098415002797441,0.349079032935465,0.5021729168253872,0.0100232456339795,1.0,0.7474926923902102,0.3573870025096206,0.2925051904704215,0.950602830089185,0.0123942967625482,0.4260128177746609,0.0198882922361308,0.0485116829857878,0.8580558490482564,0.0498346981699555,0.0315433440332302,0.1003513310244606,0.0406773778846502,0.0165119767599663,0.2040017835815983,0.4877725470085955,0.1049494498327768,O=c1oc2cc(Cl)ccc2n1CO,2,1.852987275,O=c1oc2cc(Cl)ccc2n1CO
3487,0.4423367694097637,0.9389517670701648,0.0184207921772006,0.2648721717972181,0.4613622557801063,0.0362157852837298,0.0660274037222364,0.0184461569584878,0.3490295302283157,0.4420199784146226,0.0083561779174827,1.0,0.5948470918953022,0.3567008958096549,0.2831494496917741,0.9473321231621348,0.0114845687697843,0.4091900379325751,0.0167130619062157,0.0706502983327036,0.8565222598127099,0.0737136356433064,0.023819012087808,0.2045561116344298,0.1003282530013378,0.0334325657901548,0.2040017858226197,0.4879366471923002,0.0,COC(=O)C1(O)c2ccccc2-c2ccc(Cl)cc21,2,1.947501708,COC(=O)C1(O)c2ccccc2-c2ccc(Cl)cc21
10728,0.5734052350299039,0.7143202839410485,0.0242562204319167,0.3558729166522899,0.4144234112673308,0.011719501361781,0.0109108973885883,6.257541731269304e-05,0.3544952102289387,0.3510175377460275,9.134120781371808e-05,1.0,0.5822561727803754,0.3574214170049756,0.2249425880360874,0.9508745876429532,0.0,0.4115774074922256,0.0220075070490831,0.0497618667987381,0.8539572778451996,0.0250125535704988,0.0185325246080458,0.1595779029699106,0.0222338363809502,0.012091962873991,0.0347527016521187,0.4882402457612458,0.1467837833512243,Nc1ccc(Oc2ccc(N)cc2)cc1,2,2.441214999,Nc1ccc(Oc2ccc(N)cc2)cc1
7249,0.3447140396350865,0.727278180448225,0.0,0.1164570785762508,0.3608998476740623,0.0,0.1356452952688839,0.0215479784231364,0.3545282353944063,0.2649539847369415,0.0693514585730665,1.0,0.593374546384059,0.3608028045348792,0.2134102257943177,0.8493583284512266,0.0,0.6707981793276848,0.0090874804691007,0.0929813136776594,0.4432244635556359,0.02732969041624,0.018603497692041,0.1109708116364688,0.0426752498792811,0.0513018536763301,0.2040105744920451,0.7913832944353163,0.0,ClC1CCC2SC1CCC2Cl,2,2.175386371,ClC1CCC2SC1CCC2Cl
3825,0.4416340682018329,0.709512075008408,0.0146162829826401,0.2968208594241771,0.37088516092822,0.0468780054471241,0.0042085279213843,0.0254965511113429,0.3545230686708813,0.3341761473848399,0.0780835643666197,1.0,0.5372881108321136,0.3636238043602331,0.1227423945211071,0.9806951828954036,0.0,0.5250366395991568,0.0132612560837628,0.0,0.8548821334490845,0.0,0.0261985353266958,,0.0345428495674741,0.0,0.034824005945264,0.4881905693386875,0.0,CC1OC(C)OC(C)OC(C)O1,1,2.714556563,CC1OC(C)OC(C)OC(C)O1
4751,0.996523146813111,0.9361514204065936,0.0284130723094281,0.2758496309747523,0.4275193390619504,0.044449251013048,0.0109579484557301,0.0161105136914139,0.3472968935857642,0.5008883529233039,0.009205005846731,1.0,0.7892602161227636,0.3571679186412452,0.2829698064059918,0.9498195767875328,0.0177751064137734,0.5594303222745471,0.0257789910382356,0.024338748829441,0.9966170109456504,0.0424963919914811,0.041911529411626,0.0998145112980487,0.0610292439899824,0.0153025948741964,0.0608763109409354,0.4131884941185866,0.2276998324997852,NC(=O)c1ccc2nc(C(F)(F)F)[nH]c2c1,0,3.860014057,NC(=O)c1ccc2nc(C(F)(F)F)[nH]c2c1
3727,0.4413917925103692,0.5107389229113841,0.0067578534808685,0.300800582200202,0.3315946112636264,0.0118621935246749,0.0069159737375193,0.0064171610508044,0.3417793031963094,0.3117852180195959,0.0766292744690516,1.0,0.4316844393716414,0.361103674653808,0.1017626682389759,0.9688886606212156,0.0,0.5330630783420811,0.0061313553995079,0.0280895348853616,0.8546092830398574,0.0,0.0056693997599707,,,0.0,0.0348049494745828,0.4880212627889331,0.0,CCCCCCCCC=O,3,1.277966587,CCCCCCCCC=O
1423,0.4399752989168157,0.9679753942715738,0.0049605099071636,0.2257496991151611,0.4655513743347532,0.011719501361781,0.066422714347459,0.0310188934335773,0.3540079076549947,0.3821766892327323,0.0452782148796512,1.0,0.6577614684797162,0.3588737752220864,0.4637238980319346,0.9572324618140928,0.0302112534924433,0.5326007402150031,0.0045006375603886,0.0517788028056728,0.8537617690553116,0.3642784059977964,0.0534347538827571,,0.1071078164083419,0.3022210379168829,0.2040645065668147,0.4882434037662655,0.0,ClC1=C(Cl)C2(Cl)C3C4OC4(Cl)C(Cl)C3C1(Cl)C2(Cl)Cl,1,2.967208884,ClC1=C(Cl)C2(Cl)C3C4OC4(Cl)C(Cl)C3C1(Cl)C2(Cl)Cl
6580,0.6024091906322757,0.7639009401407424,0.0415289297096142,0.3133860165580088,0.4566491358845681,0.0469887553574055,0.0107311845859986,0.0134093286254647,0.3490180017450001,0.5310725127366496,0.0097486974477096,1.0,0.7203543208094201,0.3573555229886559,0.2526276852842725,0.9508055781587376,0.006048062309157,0.2518135295370202,0.0376789209963901,0.0530777646239325,0.995348125204714,0.0248942357850706,0.0513074998385647,0.1060145357426643,0.0274887336643547,0.0099729615734309,0.0348456899255474,0.4876585373562508,0.2728641604086018,COC(=O)N=NCc1c[n+]([O-])c2ccccc2[n+]1[O-],2,2.489255168,COC(=O)N=NCc1c[n+]([O-])c2ccccc2[n+]1[O-]
10701,0.5743172817804167,0.9389784848138448,0.0164571745283952,0.0296361154339292,0.4008340226088794,0.02248664393561,0.1357377891690347,0.0431986314831382,0.3516258862726221,0.4220516597838237,0.0095658209163945,0.869998235335639,0.7609106898403443,0.362695241737604,0.1779254237473689,0.870053780618148,0.0076134091631542,0.5414353461421862,0.0184551283202528,0.1373423318253535,0.85415979106011,0.0122566491390155,0.0454680922423502,,,0.0210743868752665,0.2040105752579962,0.488148817391291,0.1865065500724236,O=P1(N(CCCl)CCCl)NCCCO1,1,3.3028452230000003,O=P1(N(CCCl)CCCl)NCCCO1
12437,0.4428151576845498,0.937865296441337,0.0177200657178487,0.0307404260817372,0.4540330145669632,0.0448711045117825,0.1357305322375945,0.0134201716986649,0.3490970074043583,0.5703536361849472,0.0205244918101572,0.8324178368672237,0.7031575820068325,0.3570724356459416,0.2329047006531796,0.8698213695032883,0.007764696462892,0.4686044970684884,0.0196009410750525,0.0463115495032625,0.8551107791602757,0.0154168328399009,0.0445086241485116,0.0926533820318962,0.0456588129002588,0.0052359735152472,0.2040105811091623,0.4881069728442434,0.0,C=C(OP(=O)(OCC)OCC)c1ccc(Cl)cc1Cl,2,2.327362942,C=C(OP(=O)(OCC)OCC)c1ccc(Cl)cc1Cl
7825,0.4422544472242078,0.7069645663966884,0.0147667214315406,0.3091082048098876,0.4742899890699754,0.0244962839219488,0.0099601924492819,0.0112589689847476,0.3473325433786794,0.3935523485715133,0.0861037541776324,1.0,0.4554610625132194,0.3584704701750388,0.1478628340466581,0.956032980476006,0.0059250464290919,0.5803219872357444,0.013397747885275,0.0280895348853616,0.8556544139582769,0.0,0.0112374328455109,0.0307628480078223,,0.0,0.0348385976772618,0.4879528746499317,0.0,CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)O,3,1.481,CCC=CCC=CCC=CCC=CCC=CCCCC(=O)O
6780,0.5741478652855305,0.7479562925698539,0.0184524634296007,0.3334566659980743,0.4160113690157768,0.0354438884111308,0.0109752852170429,0.0256834351528663,0.3472882220646257,0.4115604288440281,0.0103079165089854,1.0,0.6197311679093069,0.357202275536696,0.2267495207189824,0.9498015215776762,0.0,0.3940429594278808,0.0167417970223235,0.0551706017672559,0.855853981344902,0.0278117339610775,0.0253903047925427,0.1218629925191683,0.0562755487149115,0.0087483713277916,0.0348180108277139,0.4879711518522354,0.0888310100679348,CC(=O)c1ccc2c(c1)OCC(=O)N2C,2,1.768136825,CC(=O)c1ccc2c(c1)OCC(=O)N2C
12866,0.9965242464980352,0.9380221963627128,0.0234842336546645,0.2565267010974293,0.5436211187999102,0.06788825373661,0.0660279146483282,0.0123403846090867,0.3253531260880833,0.4772237267139464,0.0386450887513343,1.0,0.6852998360961179,0.3572319505376739,0.2582198706246528,0.9499383935903102,0.0402321334759201,0.4115073713201868,0.0213070885939548,0.024338748829441,0.9966195017109066,0.1439039721915758,0.0477040180567805,0.2428193706721668,0.1102021534088252,0.1618105179715937,0.2040017909431493,0.4131881165908252,0.0351456385089622,CC1(C)C(C=C(Cl)C(F)(F)F)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1,1,3.596168666,CC1(C)C(C=C(Cl)C(F)(F)F)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1
2291,0.5762406031154719,0.7520517219040751,0.1227181852372374,0.2586133431954973,0.5635263766867805,0.1348301256812303,0.0084539746067984,0.1086016693306943,0.3468393572201602,0.4676804635642891,0.081895360742149,1.0,0.7086692507365845,0.3594230963371469,0.1925578716564809,0.9607232377886082,0.0905872462757046,0.4322628058844511,0.1113413911388084,0.0271096853185327,0.8569161918254671,0.0514460123917583,0.1092755465029168,0.1056387496720722,0.3020244923943426,0.0224586854377808,0.0349079957998924,0.4878631329317074,0.173032893547845,NC(=O)OCC(O)C(O)C(N)C(=O)NC(C(=O)O)[C@H]1O[C@@H](n2cc(CO)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O,3,1.539076099,NC(=O)OCC(O)C(O)C(N)C(=O)NC(C(=O)O)C1OC(n2cc(CO)c(=O)[nH]c2=O)C(O)C1O
11706,0.4408384817257074,0.9356424702135204,0.0146162829826401,0.0283929066665178,0.4322831292324909,0.043801623510549,0.6409608393884381,0.0359242114557167,0.3524254269887916,0.6641582417942056,0.0788555612468242,1.0,0.5326348167531348,0.3624916647576367,0.1208174899242444,0.4911278735737542,0.0089808708801662,0.5064398141835325,0.0132612560837628,0.1156140147317037,0.8543537141851426,0.0,0.0344496463237774,,,0.0,0.139926096530082,0.4882797919900153,0.0,CCCO[Si](OCCC)(OCCC)OCCC,2,1.982833273,CCCO[Si](OCCC)(OCCC)OCCC
6825,0.5815850218483167,0.7612027915381744,0.0581127892476098,0.2598961360691826,0.55691117099509,0.0954172766181689,0.0112077842930197,0.0732704262983645,0.3472012238506114,0.4331569397310492,0.0652846051351867,1.0,0.6412592294261503,0.3571115290543858,0.2171650423383643,0.9494241123776056,0.0527197934262941,0.4061919324623732,0.0527253461683518,0.1288775635563681,0.9952026165793058,0.0759551945438249,0.0689816462511054,0.2321496767828999,0.3266418275632965,0.0442816048313095,0.0349701860081248,0.4852814386525643,0.0763108003426951,COC(=O)C1C(C)=NC(C)=C(C(=O)OC2COC3C(O)COC23)C1c1cccc([N+](=O)[O-])c1,2,2.061112111,COC(=O)C1C(C)=NC(C)=C(C(=O)OC2COC3C(O)COC23)C1c1cccc([N+](=O)[O-])c1
2589,0.442309609307002,0.7442264588662776,0.0140659949721886,0.2839709362116124,0.4863777825587705,0.0353011962482369,0.0661219703191661,0.018946063281924,0.3490698421687284,0.4461696682067389,0.0776459182479123,1.0,0.601850414414968,0.357454774300873,0.2008749357264377,0.9505817245802378,0.0119837555257806,0.3969253964460122,0.0127619834413893,0.0265388823119662,0.8565487687818498,0.0181055276248427,0.0366517145721634,0.1378326016323134,0.0801792223813432,0.0045344860777466,0.204019391623215,0.4879379765353485,0.0,CC(C)CCCCCOC(=O)C(C)Oc1cc(Cl)c(Cl)cc1Cl,1,2.98,CC(C)CCCCCOC(=O)C(C)Oc1cc(Cl)c(Cl)cc1Cl
6852,0.5882352352830951,0.7534031945195588,0.0160810784061442,0.2817708777852563,0.4778501831601691,0.0237243870493498,0.0109074044459654,0.0120055346543455,0.3489249381299225,0.400747393527102,0.0197823962175663,1.0,0.5820270261171093,0.3574504482457603,0.2334728732224563,0.9510910306578716,0.0058740282821991,0.5283566340393551,0.0145902552037499,0.0,0.855837769263809,0.0566813411262255,0.0269651719936837,0.2025400315856892,0.0680315886193951,0.0298188204810824,0.0348149592170992,0.4879708987326782,0.1350372643619916,CCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,2,2.572603666,CCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
3530,0.4422701431802898,0.7070405598544294,0.0104119242265286,0.285951484545995,0.2919750110318114,0.0235816948864559,0.0065574749219238,0.0127756549743119,0.3473065618579105,0.3914160832664233,0.0307410671113289,1.0,0.5048191033865701,0.3613060035159666,0.1143505040082547,0.9698617634322952,0.0,0.4101927268792565,0.0094466694204486,0.0302896683678868,0.8565168777870328,0.0,0.0119405169091401,0.0182557251738753,0.0048356959214902,0.0,0.0348392663496164,0.4879544063115452,0.0,CC(=O)OCC(C)C,3,1.065013176,CC(=O)OCC(C)C
11963,0.5749637048886005,0.7530859294484049,0.0244224945070171,0.2958132640978351,0.4770583561824443,0.0244962839219488,0.0660679075983458,0.0232657162366083,0.3491089760277793,0.4260272204477073,0.0092811500413886,1.0,0.7008939829568899,0.3569975722425894,0.3118892948493091,0.9487748378934998,0.0120451064714214,0.5443938533643482,0.0221583664086492,0.0926230990065251,0.8556444922722592,0.0280403063703865,0.0371269994404806,0.2225136479124791,0.1603282347375736,0.0112819549522427,0.2040105789545854,0.4880110030614795,0.1215531940730776,O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1O,2,1.853512992,O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1O
10528,0.4394262973424672,0.9349717213663332,0.008008867950672,0.2658887659946827,0.3504906911389081,0.0126340903972739,0.0101254393858419,0.0108867060429725,0.3417963093224793,0.2562475646081072,0.0579548632381597,1.0,0.4381044047802315,0.3579936948499284,0.1178610781917557,0.9537006184716322,0.0055595223406923,0.6081798589449051,0.0072663924857671,0.0,0.7121582599224878,0.0,0.0055660601991875,0.0329918196889288,,0.0,0.0347353724745289,0.4883122689286603,0.0,C=C/C(C)=C\CCC(C)(C)O,2,1.958,C=CC(C)=CCCC(C)(C)O
3998,0.4426121735315313,0.9364833130460936,0.0208238484530572,0.241506621034818,0.4180362186674166,0.0471633897729119,0.0666633204188974,0.0331563702150466,0.348880465683447,0.4655479304426992,0.0112837732283332,1.0,0.7680454012112079,0.3638537322571729,0.3974271966029049,0.98023664935343,0.0193789259193335,0.4168646416656569,0.0188933388408972,0.0,0.8568402427454554,0.0,0.0579125517553955,0.0210798956867775,0.0029014175528941,0.0,0.2040545456963522,0.4878631539309201,0.0,O=C(OCCOC(=O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl,3,1.7024453080000002,O=C(OCCOC(=O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
1547,0.5752790668442069,0.7612177296271049,0.0206694510976068,0.2981327641741545,0.4680741701982104,0.0227906934468565,0.0660274061341796,0.0105255839290599,0.3488464766995952,0.499022744329974,9.134120781371808e-05,1.0,0.6576440327320513,0.3569899217986871,0.2989765986718518,0.9486960665807916,0.0057133850297982,0.4250648784463036,0.0187532551498715,0.1014821512705185,0.8580832596353328,0.0588622308370099,0.0314854662735254,0.2157399513882331,0.0950664695424883,0.0240128410073673,0.2040017862485849,0.4877627680811779,0.0665583978482437,Cn1c(=O)oc2cc(C(=O)c3ccc(Cl)cc3)ccc21,2,1.914874837,Cn1c(=O)oc2cc(C(=O)c3ccc(Cl)cc3)ccc21
4095,0.9958082678604828,0.7386127736081349,0.0067578534808685,0.3410401819795911,0.4263017738169652,0.0335868985169236,0.0113821100502425,0.0059087712177403,0.3491618670079646,0.3641315873263348,9.134120781371808e-05,1.0,0.5834424550468774,0.3570187320485227,0.2913942740164563,0.9488746024240154,0.0115481791963448,0.5349789362841789,0.0061313553995079,0.048677497658882,0.9953462675324464,0.0231113592555256,0.0176264047672012,0.2016879282172615,0.0484772516451202,0.012091962873991,0.0608377763702935,0.4132078749576591,0.0,O=C(c1ccc(F)cc1)c1ccc(F)cc1,2,1.7947906830000002,O=C(c1ccc(F)cc1)c1ccc(F)cc1
6809,0.5895683276843939,0.9349707934160894,0.0103010748431283,0.2652624521083183,0.2693948746824149,0.011361178304875,0.0660242951626322,0.031513369753188,0.3524437865333862,0.3826867942526423,9.134120781371808e-05,1.0,0.5679333012844068,0.3640235088458237,0.0995330143160903,0.9828766214103688,0.0,0.5880226311906729,0.0093460965140712,0.0,0.5718761731063816,0.0,0.018035505093544,,,0.0,0.2040017801078762,0.5298477349051595,0.3342888025010855,C[N+](C)(N)CCCl,2,1.560564149,C[N+](C)(N)CCCl
8492,0.5748234354423023,0.7558095956487606,0.0211841089491082,0.2980026352145367,0.5585052411971817,0.0237243870493498,0.0660684661176087,0.021997009427669,0.3489242342533781,0.401277486539196,0.0097486974477096,1.0,0.637050367400508,0.3570448726749228,0.3052186324311453,0.9490565503851092,0.0,0.5093285734821194,0.0192202007866237,0.1728077721828158,0.8558520219903061,0.0852664195315817,0.0454547136942669,0.4619879805043775,0.1565238720770155,0.0390294940380073,0.2040105881697112,0.487971617193064,0.1241425983446561,O=C1c2ccc(N(c3ccc(Cl)cc3)c3ccc(Cl)cc3)cc2C(=O)N1Cc1cccnc1,2,2.132028114,O=C1c2ccc(N(c3ccc(Cl)cc3)c3ccc(Cl)cc3)cc2C(=O)N1Cc1cccnc1
12825,0.5749558222685021,0.7112151585485997,0.0096557730754765,0.3611992619223053,0.4344442188019058,0.0,0.010905999665057,0.0063448221743432,0.6180640308082248,0.3188260040242159,9.134120781371808e-05,1.0,0.4987154224890489,0.3574499362306818,0.232400356915167,0.9510900678428336,0.0,0.535707534228738,0.0087606185233742,0.0791915978940187,0.7146689765083922,0.0126890169052664,0.0134814526113283,0.0987002215806378,0.0024178479607451,0.0139625960406593,0.0175895591188904,0.5353637704110673,0.1492725366515545,C(=CNc1ccccc1)C=Nc1ccccc1,2,2.293843436,C(=CNc1ccccc1)C=Nc1ccccc1
10782,0.5915195881303388,0.7059712010889582,0.0258674953977711,0.3150627506315089,0.3397515581940608,0.0,0.0037307728111158,0.0366534302656427,0.3416237812774887,0.2865594232085163,9.134120781371808e-05,1.0,0.7156880484790688,0.3638090418132843,0.1693908246686246,0.9827203464147756,0.0,0.5619758512737589,0.0234694060810689,0.0,0.8588050523228932,0.0103605389184842,0.0383414303209752,,,0.0108827665865919,0.0349106694725671,0.4858448127586885,0.5052819937522451,O=NN1CCN(N=O)CC1,1,2.954646457,O=NN1CCN(N=O)CC1
7045,0.5748528978327261,0.937883118261265,0.0122013499871335,0.0210920953582448,0.4002281504185727,0.0223844605761725,0.1429091983260704,0.0294744981724873,0.3516403758385597,0.4202115839243324,0.0205244918101572,0.8907319827768757,0.7640091274799817,0.3637467136893997,0.2109952816550064,0.8270238590208198,0.0065931490940592,0.538559001860301,0.0442951814802176,0.0503346741482759,0.8535585242343207,0.0044862449501523,0.0462016206171207,0.0182557251738753,,0.0365019088063243,0.1748352988913814,0.4882730986183425,0.0899486008410633,CCOP(=S)(N=C1SCCS1)OCC,0,4.287432199,CCOP(=S)(N=C1SCCS1)OCC
9122,0.4414121398746582,0.7042534062922275,0.0104119242265286,0.2806518720852363,0.393320044414468,0.0235816948864559,0.00692281706712,0.0197747573321566,0.3417759239621297,0.3151361732554247,0.0773713700616424,1.0,0.4549299252087643,0.3611259543098836,0.1050752565993122,0.9689065909478446,0.0,0.4933083503913821,0.0094466694204486,0.0858965422512135,0.8546278512771498,0.0,0.0122570386203628,0.0357603777822479,,0.0,0.0348066764565968,0.4880104825894609,0.0,CCCCCCCOCC(C)CC=O,2,1.862238057,CCCCCCCOCC(C)CC=O
7876,0.5771388275874167,0.5246268409682583,0.0188364773649517,0.1202280998181184,0.2904098105702824,0.0,0.1356891263667508,6.257541731269304e-05,0.3250766026174094,0.331936497253833,9.134120781371808e-05,1.0,0.7489421799257624,0.3607655050944908,0.4157423208191126,0.848826961717395,0.0,0.5307518191943797,0.0352651712433325,0.0,0.7232330154957664,0.0,0.0240657879523545,,,0.0,0.1745106167513691,0.5348320823444724,0.2664103270870908,N#CS/C=C/SC#N,1,3.266,N#CSC=CSC#N
420,0.5745853457736769,0.9387945216985106,0.0184207921772006,0.2410911768792858,0.4994303735086312,0.0473072791171139,0.0110100999509715,0.0540872099674435,0.349109758553946,0.4085707592439441,0.1029075090046458,1.0,0.5222019712909075,0.3572155335412562,0.153927924173876,0.9498888778249184,0.0058740282821991,0.4135731779134103,0.0167130619062157,0.1123581395414466,0.8565501363073149,0.0637299857588875,0.0261430091218933,0.2421836226827555,0.0966224316262274,0.0717140632304702,0.0348409602150131,0.487941873142143,0.0601162865021608,CC(C)[N+]1(C)C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2,2,2.300852377,CC(C)[N+]1(C)C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2
5055,0.4421545405504374,0.9378584861167468,0.0140659949721886,0.0293370467939218,0.3828812550731334,0.0336788742236962,0.1390803360890705,0.0241141502648492,0.3516075782880304,0.4359588941462948,0.0205244918101572,0.8700589397896519,0.7095430603983429,0.3637467137501587,0.1841077523159432,0.8349220947788617,0.0075394442534882,0.5300279224008002,0.0483971193046101,0.0222451392629143,0.8545976605256166,0.0,0.0447201591659493,,,0.0,0.1753680610921471,0.488126189946539,0.0,CCOP(=O)(CSSCS)OCC,0,4.2727662760000005,CCOP(=O)(CSSCS)OCC
8114,0.5734043054920746,0.711622385820905,0.0206021496862566,0.3563699650687261,0.2987411711330998,0.0,0.010691890034772,6.257541731269304e-05,0.3544878623437216,0.3170800804937472,9.134120781371808e-05,1.0,0.5477532620785761,0.3574180083712275,0.1837366804905151,0.9509874186240702,0.0,0.6259474732242987,0.0186921930281424,0.0497618667987381,0.5772767316548225,0.0146520146520146,0.011613141528932,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.0174351242418855,0.5357253925194018,0.2732447817050236,Nc1ccc(N)cc1,1,2.996575931,Nc1ccc(N)cc1
8816,0.4545307563127789,0.9371494771938692,0.0146162829826401,0.253714002097659,0.4725481446326393,0.048369475748953,0.0084965346387421,0.0172367164568522,0.3524195942880051,0.3319827568260078,0.1455330163593789,1.0,0.4783474449942793,0.3596564206318666,0.1090102100455301,0.9618001463942444,0.0057442031551818,0.5683921709579183,0.0132612560837628,0.0561790697707233,0.8680784318002804,0.0198032433030902,0.0264092179991117,0.0268512759476997,,0.0111071771362334,0.0356299418203657,0.4829451517768899,0.0,CC1CC(C)(C)CC(OOC(C)(C)C)(OOC(C)(C)C)C1,3,1.576378111,CC1CC(C)(C)CC(OOC(C)(C)C)(OOC(C)(C)C)C1
1603,0.4403931720643073,0.9378630320946572,0.00730814149132,0.019983414133223,0.4120085155038243,0.0223844605761725,0.1429330296237156,0.0129703562241715,0.3514750812730213,0.3778851449443396,0.0205244918101572,0.901795772872571,0.7035681178583457,0.3574604684959916,0.2219414718190548,0.8266033361169157,0.0064435405345243,0.4260641165967835,0.0216806451033566,0.0489296602226068,0.8537779520219636,0.0125062767852494,0.0322023360329076,0.0732014124079753,0.0048356959214902,0.0060459814369954,0.2040017883236162,0.4882730859756804,0.0,CCOP(=S)(CC)Oc1ccc(Cl)cc1,1,3.445053305,CCOP(=S)(CC)Oc1ccc(Cl)cc1
2529,0.4406446715263585,0.5136774282985921,0.0182703537283002,0.321138604255069,0.4280113563803355,0.0585975068089051,0.0041408381044631,0.0668505568240739,0.3524254231372976,0.2993552155541036,0.0205244918101572,1.0,0.5119231281935299,0.3637410035598993,0.1065184206203149,0.981623164984414,0.0,0.4935319869902972,0.0165765701047035,0.0578070073658518,0.853881210419532,0.0,0.0326702372577343,,,0.0,0.034791904562854,0.4881879982532038,0.0,CCOCCOCCOCCOCCOCC,2,1.845,CCOCCOCCOCCOCCOCC
9385,0.6024156325706229,0.9409696632439176,0.0564104594311051,0.0315998148983289,0.4667922970048603,0.0558148956936112,0.1359163609967472,0.0487348722032306,0.3455187898220055,0.4518644697247454,0.0264106974155358,1.0,0.7812107048112907,0.357769487104028,0.2348384544408285,0.8462574063474356,0.0331009428329254,0.488586020626636,0.054190837089851,0.1104256629305305,0.8559450852901195,0.052169954949327,0.061488212558515,0.1132554467492193,0.0770452667472256,0.0388092809157906,0.1745516920710781,0.487887940624597,0.244487091342035,CN1C2=CC(=O)C(N=NC(N)=O)C=C2CC1S(=O)(=O)O,3,1.477549547,CN1C2=CC(=O)C(N=NC(N)=O)C=C2CC1S(=O)(=O)O
2326,0.5734024476935506,0.7264467630376016,0.0353688711177972,0.2846879691231123,0.3145077729889899,0.0244962839219488,0.0062247487237003,0.0239825718374223,0.3473070687160982,0.4129293172727286,0.0279555612722805,1.0,0.6236681906806215,0.3615985005599396,0.1135101992221606,0.971296282051307,0.0119220905913562,0.58410393595968,0.0320899409134174,0.0,0.8556552479719368,0.0,0.0225615490566433,0.0338304877830428,0.0145070877644708,0.0,0.0348385473213686,0.4879528880174661,0.2379832949898635,NCCC[C@H](N)C(=O)O,3,1.121109888,NCCCC(N)C(=O)O
3041,0.4421530856394691,0.9378584861167486,0.0140659949721886,0.0244053781155991,0.3828812550731334,0.0336788742236962,0.1391474504669382,0.0243758801234471,0.3516075782880299,0.4592125686183257,0.0307410671113289,0.8694942471941836,0.6665325285124131,0.3637467137003785,0.1562784347964123,0.8417307400418591,0.0067472271147498,0.5416567712731537,0.0344605879923133,0.0,0.8545973467392949,0.0,0.0391045994441225,,,0.0,0.1745795717150223,0.4881261769678746,0.0,CCOP(=O)(OCC)SCSCC,0,5.990015456,CCOP(=O)(OCC)SCSCC
11022,0.5732489637411751,0.9417953540723144,0.0748747995803559,0.0320139780483566,0.4912446192567583,0.0962715259327841,0.1359992814816405,0.0393977707655218,0.3449565432119125,0.4664901803140551,0.0217624737713825,1.0,0.7911433881635556,0.355957316822779,0.3002367933466942,0.8460865525132343,0.0503520976294955,0.5631083802850331,0.0769634166053051,0.0235634225427433,0.8556511080913697,0.025390332663,0.0778841342927381,0.158311843849151,0.0962106536458378,0.0090689721554932,0.1745704544968681,0.4878236837761573,0.0484459700689815,Nc1cc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2cc1S(=O)(=O)O,3,1.583587159,Nc1cc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2cc1S(=O)(=O)O
8428,0.4426371927956252,0.7478620338075898,0.0208238484530572,0.2581243501426515,0.4178073916353411,0.0471633897729119,0.0098700962229651,0.0265055141974393,0.3488465106692433,0.4107038924382089,0.0095658209163945,1.0,0.5579817529137204,0.358879066454855,0.1871360343322265,0.9579984988660504,0.0,0.4050378116802937,0.0188933388408972,0.0,0.8568297461761317,0.067371270564244,0.023987070219644,0.1096168434046578,0.126405677855564,0.0646541118480453,0.0348592044720453,0.4878586823300027,0.0,COC(=O)C1C2C=CC(C2)C1C(=O)OC,2,2.322692624,COC(=O)C1C2C=CC(C2)C1C(=O)OC
12883,0.5815827035110683,0.7655223464684808,0.0494229893703359,0.2806785305764016,0.5259791132408255,0.0712063770220079,0.0113355695889408,0.0368202216525894,0.3468392644631975,0.4376431939296521,0.0394734512273189,1.0,0.6436059248432624,0.3570298547714397,0.2220836227081514,0.9490332888799854,0.0291688246100252,0.4095659224429736,0.0448411486862663,0.100723957336164,0.9952022389735076,0.0233419171272157,0.0548698350785716,0.168141894281412,0.2486310773873676,0.0099729615734309,0.0349673796293922,0.4852830759408717,0.0900519514174682,COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)=O)C1c1ccccc1[N+](=O)[O-],2,2.425197093,COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)=O)C1c1ccccc1[N+](=O)[O-]
8579,0.4422701752782934,0.7299246589555259,0.0104119242265286,0.3162298383434674,0.4100696414923707,0.0235816948864559,0.0109577215164609,0.0127756549743119,0.3491232414711492,0.4115155984040669,0.029998971518738,1.0,0.4962090272786476,0.3572504129944393,0.1838293361736334,0.9500650410709518,0.0,0.4146269514430286,0.0094466694204486,0.0524705134128119,0.8565239267725241,0.0063445084526332,0.0123877463057353,0.0955050666797093,0.0160333704833553,0.0069812980203296,0.0348392856770171,0.4879543225649532,0.0,CC=C(C)C(=O)OCCc1ccccc1,3,1.435141199,CC=C(C)C(=O)OCCc1ccccc1
8788,0.4400946071214608,0.9375360867173044,0.00730814149132,0.2218134728830695,0.5429141345437936,0.023439002723562,0.2094368374635584,0.0339558235823293,0.3524253392222005,0.3700328633940191,0.0427606091276517,1.0,0.6465406793576931,0.3568682268641068,0.3231357297264489,0.9476500291619944,0.0,0.383867941351555,0.0066306280418814,0.0703249628128937,0.8537713712034916,0.0313270503656805,0.0598081189768557,0.2430894330711371,0.1540760087684629,0.0090689721554932,0.5909576852388989,0.4881904904003886,0.0,CC(C)(c1cc(Br)c(OCC(Br)CBr)c(Br)c1)c1cc(Br)c(OCC(Br)CBr)c(Br)c1,2,2.535307007,CC(C)(c1cc(Br)c(OCC(Br)CBr)c(Br)c1)c1cc(Br)c(OCC(Br)CBr)c(Br)c1
839,0.5732457403353954,0.7268590917206009,0.0207129990696569,0.2684439927851052,0.3154004750684419,0.0235816948864559,0.135572813344083,0.0246987351339715,0.3491097053842306,0.4122079692289568,0.0192231771562905,1.0,0.6775642232992325,0.3625434588686231,0.1472090146043337,0.8507846097150954,0.0059970441622643,0.4115070960635277,0.0327292972468166,0.0251673370741379,0.8565191650561588,0.0,0.0233828033496952,0.0277427029091172,0.0145070877644708,0.0,0.1744982623293019,0.4879543254234014,0.1191400822826849,CCOC(=O)C(N)CS,3,1.29875122,CCOC(=O)C(N)CS
12782,0.5740863506517286,0.9392916686233312,0.0183416140462004,0.2552682088210586,0.4494974423644675,0.0118621935246749,0.0111677411607663,0.0308352895099682,0.3491454116953763,0.3522812881724707,0.0379892600421372,1.0,0.5276914869950755,0.3571916835386749,0.158943953885229,0.9497748867489234,0.0,0.4969473027203638,0.0166412241159461,0.0572634389105794,0.8556558108715027,0.1297007047702106,0.0185744905926693,0.1322788761164405,0.0217606316467063,0.1271956175373745,0.0348051451685512,0.4880207514480265,0.1329132960043029,CCN(CC)C(=O)C1(c2ccccc2)CC1CN,1,3.063180015,CCN(CC)C(=O)C1(c2ccccc2)CC1CN
884,0.5742558631225549,0.7364669575899981,0.0295967853678813,0.3185800736980859,0.419706826217755,0.0474487740986997,0.0043598166810944,0.0470869774681791,0.3468276703300709,0.3557936004775179,0.0409576424125007,1.0,0.6427417031325725,0.3633938551899834,0.1637294006468768,0.9799476766017332,0.0234535259786705,0.518745579314607,0.0268529660027657,0.1784221123821269,0.8561942326291696,0.0,0.036709921270536,0.042159791373555,0.0236269767560209,0.0,0.0348344296316891,0.4879701093118853,0.1662016203589233,CC(=O)N(CCN(C(C)=O)C(C)=O)C(C)=O,3,1.560793251,CC(=O)N(CCN(C(C)=O)C(C)=O)C(C)=O
12668,0.57592096359162,0.7403873501755495,0.0113541439854312,0.2938821239124124,0.3012185022188507,0.0,0.0661177343449108,0.0101390340728975,0.3543473061418573,0.3759434328453427,9.134120781371808e-05,1.0,0.7369138499073417,0.3620905688023431,0.4667318173400005,0.9734096022135968,0.0,0.5963463517867403,0.0103015391246565,0.0,0.7167566280014276,0.0253780338105329,0.0302981687838826,,0.0274166778706938,0.0206946370887198,0.204019374444401,0.5352413795761798,0.3051793464927621,Clc1nc(Cl)c(Cl)[nH]1,0,4.192653604,Clc1nc(Cl)c(Cl)[nH]1
8145,0.5753673975880786,0.9377808222967547,0.0452107128011243,0.262756558107559,0.6058227791126085,0.0597974801701858,0.0120022141640649,0.0695516590306165,0.3488699202093291,0.4655211477880744,0.1234323312619441,1.0,0.5971855249532602,0.3564244742635616,0.2029211313067175,0.9461583931454236,0.0114845687697843,0.4193039859540149,0.0410193782439251,0.1559359450849693,0.8570035738662438,0.1040272946715055,0.0666672704919069,0.4590622994709897,0.267252834319774,0.0643924353401446,0.0348679501194383,0.4878631181141502,0.1288821561034039,CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(O)CC,2,2.830388848,CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(O)CC
9293,0.4428600797269242,0.9378634650380426,0.0177200657178487,0.0307410085719469,0.4165441501727763,0.0448711045117825,0.1357304850630417,0.014436951364793,0.3513630509534871,0.5696956867676509,0.0095658209163945,0.8417724288840263,0.7047929884807459,0.3582506527922338,0.2215623153513062,0.8698214647394585,0.007764696462892,0.4654548014436747,0.0196009410750525,0.1139860771365751,0.8551057041966008,0.0892950350700911,0.0380814461936749,0.075946877224519,0.0690856991349482,0.0922148751732535,0.2040017860900357,0.4881026113128625,0.0,COP(=O)(OC)OC1=C(Cl)C2C=CCC12,1,3.393617228,COP(=O)(OC)OC1=C(Cl)C2C=CCC12
1188,0.3468870014794463,0.9941027416141868,0.0,0.2105029709897549,0.4868501490633705,0.0,0.0665647741388223,0.0433142160836411,0.3538257746720916,0.4028721480977335,0.0632256720368948,1.0,0.4753149184320561,0.3589446555258124,0.5805955469048771,0.9575837704122928,0.0483427103673892,0.6859012480085008,0.0,0.0258894014028364,0.6068260827743173,0.9295222442534772,0.0647348601580899,,,0.8401146448864749,0.204091372788533,0.7883015835741438,0.0,ClC1(Cl)C2(Cl)C3C4(Cl)C1(Cl)C1(Cl)C4(Cl)C(Cl)(Cl)C3(Cl)C21Cl,1,3.407476735,ClC1(Cl)C2(Cl)C3C4(Cl)C1(Cl)C1(Cl)C4(Cl)C(Cl)(Cl)C3(Cl)C21Cl
9927,0.4414283630078495,0.7042646049049442,0.0104119242265286,0.2961500964388988,0.2393144360165433,0.0235816948864559,0.0053427079379607,0.0197747573321566,0.3418121131005232,0.3560166006583093,0.0193148488112453,1.0,0.5372881108321136,0.3623890176466087,0.1227423945211071,0.9747850109857722,0.0,0.4976133881204829,0.0094466694204486,0.0311036371654511,0.854638473395099,0.0,0.0116278969113353,0.0129087470659252,,0.0,0.034807246462513,0.488008188243849,0.0,COC(C)C=O,2,1.971877631,COC(C)C=O
4933,0.574229663339352,0.7527941634881476,0.0049367564678635,0.3173762950399221,0.4771503896452268,0.011719501361781,0.0119517720416004,0.0258805895575799,0.3530540167125299,0.3481669596434174,0.0193148488112453,1.0,0.4966417567150474,0.3565506595685324,0.2009932902838092,0.94663894306796,0.0,0.3858199437706223,0.0044790862233077,0.0529704682847307,0.8536016982047668,0.0216396650564988,0.0135048016780598,0.278558760985624,0.0847490548143754,0.012091962873991,0.0347526447714512,0.4882402785477973,0.0593369257445534,CN(C)CC/C=C1\c2ccccc2COc2ccccc21,1,3.278882642,CN(C)CCC=C1c2ccccc2COc2ccccc21
1155,0.602355589421969,0.744125940782344,0.0097864169916269,0.1203570167282279,0.455234057084002,0.0,0.1355939617004419,6.257541731269304e-05,0.3543453227906288,0.3623801290995935,0.0073150520623366,1.0,0.741442772630172,0.3574434728369998,0.4006210810381775,0.8506993627366536,0.0,0.5573231798946339,0.0179666313464197,0.0956586123382859,0.73964664098893,0.0306118044100921,0.0436541704879258,0.1364953380242116,0.0575876370686853,0.0105804675147421,0.2040281808770859,0.5251359156824111,0.1337135277230018,Clc1ccc(SN=Nc2cc(Cl)c(Cl)cc2Cl)cc1,2,1.94457273,Clc1ccc(SN=Nc2cc(Cl)c(Cl)cc2Cl)cc1
13094,0.5747951140276923,0.7486682823500574,0.0460222886438765,0.2837033248500644,0.5300149361837126,0.0718023658577546,0.0109637413020416,0.0780099845361494,0.3471759875455507,0.4340040998248156,0.0662192331692342,1.0,0.6271573886018836,0.3572466412306173,0.1834934213883188,0.9500473398549052,0.0416910042143773,0.4114390190276907,0.0417557155941882,0.0308318529378149,0.8567542303853485,0.0457706313852302,0.0563764614687072,0.1835084907018745,0.116714427895934,0.0283803703005005,0.0348702111947695,0.4878636102280702,0.1363403511443086,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O,2,2.05942612,CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(=O)N(C)CC1C(=O)O
11745,0.4406894957588503,0.7051384509617354,0.00730814149132,0.2889756915958118,0.3198848875664945,0.023439002723562,0.0081805485706669,0.0130998674814963,0.3527105124809268,0.3504578545948132,0.0385383564146769,1.0,0.511553798562162,0.3597517885033098,0.1359822208111755,0.9621832601420254,0.0,0.4029407800682462,0.0066306280418814,0.0569930385682876,0.8540427900484922,0.0063445084526332,0.0131570121810941,0.0341831316257422,,0.008550308946055,0.0347835103114059,0.4882011431193679,0.0,CCOC1CCC=CO1,3,1.318209061,CCOC1CCC=CO1
9275,0.3451199392066064,0.7441671333426099,0.0,0.1188600624722373,0.4368023863654443,0.0,0.1356457963720947,6.257541731269304e-05,0.3543453229564385,0.3466307950653899,0.0145387629168595,1.0,0.6355657492370305,0.3574639285975056,0.4065307115471547,0.8492514159850871,0.0,0.6134863083053423,0.0090874804691007,0.0648059027102562,0.5959223350912313,0.0306118044100921,0.0302381473124531,0.1662442973328504,0.0705467826163804,0.0105804675147421,0.2040281775542547,0.7860085038420703,0.0,Clc1ccc(Sc2cc(Cl)c(Cl)cc2Cl)cc1,2,1.912928902,Clc1ccc(Sc2cc(Cl)c(Cl)cc2Cl)cc1
11090,0.5735140826089589,0.941240162017492,0.0255864130327203,0.0157216594015547,0.4862250197692807,0.0432109831467479,0.1437068291007132,0.033344287068647,0.3467882655005424,0.4113131907733812,0.0661952178715434,0.8870044398315077,0.7044860066198619,0.3574733679317159,0.1925064425916949,0.8235003511560394,0.0156002977891903,0.5301441024335514,0.0503618828684829,0.0537990565294276,0.8550903445430239,0.0044862449501523,0.0585007659530732,0.0543249927372835,0.0068541694676734,0.0069812980203296,0.1749166712199192,0.4879579710038616,0.0539857338311956,CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1,1,3.1663940630000003,CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1
2914,0.4427598211780108,0.940982622769616,0.0135157069617371,0.0309094492512468,0.3570856179477237,0.0208265225705754,0.1359829933794422,0.0148958639436175,0.3457896678602558,0.3853544407673678,0.0073150520623366,1.0,0.7307781027006954,0.3574705779547084,0.2763644270709315,0.8447499698263113,0.0097643157379881,0.5184543618575701,0.0152727142113108,0.0493402712304847,0.8550182477493059,0.0109890109890109,0.024096085773494,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.2040017850637872,0.4879910973931963,0.0,CS(=O)(=O)c1ccc(Cl)cc1,1,2.678179096,CS(=O)(=O)c1ccc(Cl)cc1
12386,0.5747665927261363,0.934971504399034,0.0,0.2272850394808315,0.3498234797219717,0.011091493833384,0.2091793855755548,0.0379716670044886,0.3524241197683144,0.3659473665873095,0.0379892600421372,1.0,0.4777511334658098,0.3614602972850675,0.1035963915786967,0.9705170930460056,0.0,0.5154538414389717,0.0,0.0233178474462912,0.5707719332983303,0.0,0.0126517830879862,,,0.0,0.5908965419412668,0.5354108154639975,0.1195091274419915,C[N+](C)(C)CCCCCCBr,2,1.804583337,C[N+](C)(C)CCCCCCBr
317,0.5753496782006804,0.7444576567026046,0.0115877194718818,0.2980374342628475,0.3911350174488918,0.0109284999221816,0.0660272401320957,0.0193495770969719,0.3529541365598788,0.4034297789533967,9.134120781371808e-05,1.0,0.6916663913301637,0.3573878598973812,0.2477842126720014,0.9506047890804042,0.0,0.4103371182293817,0.0105134606059517,0.0836365065494514,0.8557442342380689,0.0430288978270524,0.0262160118105068,0.0832281087273516,0.0406773778846502,0.013193130552095,0.2040017834578923,0.4880124568196269,0.1958242511968132,CN(C)c1nc2cc(Cl)ccc2o1,2,2.390575253,CN(C)c1nc2cc(Cl)ccc2o1
1331,0.5815978205933174,0.7376260271185735,0.0349848571824462,0.1127038671271461,0.4039455802800284,0.024042987249096,0.1358732157473567,0.0294064623552354,0.347300300625098,0.4772026097396563,9.134120781371808e-05,1.0,0.8312736154898608,0.3621735013168415,0.2756064370188111,0.8451052846433055,0.0048868076169572,0.5287448366703286,0.0418850236166735,0.0572634389105794,0.995201115986566,0.037541022651532,0.0513478732460691,0.0464373657779255,0.017271424783737,0.0273497925565217,0.174512550027272,0.4852872058693743,0.3679037039782036,O=C1NCCN1c1ncc([N+](=O)[O-])s1,2,2.376589122,O=C1NCCN1c1ncc([N+](=O)[O-])s1
3794,0.5737016429095869,0.9365231389053268,0.0151744888061917,0.2654093942124549,0.4548348305494167,0.0235816948864559,0.0114398179000405,0.0133465268276579,0.3489684740291561,0.463649790906331,0.0773713700616424,1.0,0.5147229370751136,0.3568752088092806,0.1467689129368131,0.9482034287810992,0.006048062309157,0.4619000173494996,0.0137677125051633,0.0308318529378149,0.8566161027221793,0.0102113322352919,0.0185665419986114,0.0857072013804278,0.0345428495674741,0.0052359735152472,0.0348394465250418,0.4879539253630367,0.0608583470802793,CNC(=O)Oc1cc(C(C)(C)C)cc(C(C)(C)C)c1,2,2.165311937,CNC(=O)Oc1cc(C(C)(C)C)cc(C(C)(C)C)c1
13258,0.5956306223686954,0.9378604746932132,0.0175142025772481,0.01572297224356,0.453687667083391,0.0223844605761725,0.1437072169738928,0.0290356178455488,0.3515791224274084,0.3761332600475334,0.0635967553368773,0.8984123880958702,0.7536396431748812,0.362273927149327,0.210173144485151,0.8234996176743293,0.0056513233957859,0.5302484718585283,0.0592589931933693,0.0229672035916127,0.8535576095677982,0.0145902112202397,0.0597253380675439,0.0239480232511091,0.017271424783737,0.0257489022073329,0.1749170634807955,0.4882728643570042,0.1335621144570261,CCOP(=S)(OCC)SCc1nnc(SC(C)C)s1,1,3.108,CCOP(=S)(OCC)SCc1nnc(SC(C)C)s1
2396,0.5740538082744158,0.7423750609960178,0.0228072606346127,0.2680280882150616,0.4009565920086749,0.0363584774466237,0.1355728597488135,0.0407227705513241,0.3472725113292423,0.4211010120488104,0.0381721365734523,1.0,0.658347162928567,0.3614203842035002,0.1703658678439173,0.8507835118283694,0.0119220905913562,0.5080692975780694,0.0346294067994468,0.0796884579322641,0.8558313500919089,0.0248520057462655,0.0300986460455378,0.0822734927151941,0.0426752498792811,0.0198691224917996,0.1744982646682433,0.4879123618432353,0.0977313452777265,C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O,2,1.709162045,CC(CS)C(=O)N1CCCC1C(=O)O
9054,0.4414402117218154,0.7399493598002375,0.0184207921772006,0.3129216141027462,0.3996697022692002,0.0362157852837298,0.0109701077662779,0.0182580713425923,0.3473159699692329,0.3811519842595429,0.0292568759261472,1.0,0.5357348881478681,0.3572221092166146,0.1834415996734432,0.9498521175644136,0.0,0.3803494425702516,0.0167130619062157,0.0280895348853616,0.8556510286212365,0.0144410045370474,0.0177763629334092,0.1212227031438462,0.0305022958324329,0.0052359735152472,0.034808699736363,0.4880047645613568,0.0,COc1cc(CCC(C)=O)ccc1O,2,1.876696604,COc1cc(CCC(C)=O)ccc1O
779,0.5736087736805053,0.73958590896322,0.0182782715414002,0.3269633590377834,0.3990781509952312,0.0237243870493498,0.0109647751858529,0.0118802508362567,0.3472813261197543,0.3622134174859877,0.029998971518738,1.0,0.5805189942685842,0.3572053673038134,0.1970592242770588,0.9498891793356208,0.0,0.5217314883273926,0.0165837538837305,0.024880933399369,0.8558171730118916,0.0125062767852494,0.018097218925183,0.0946254179476032,0.0349164124699611,0.0060459814369954,0.0348148570738987,0.4879712938431845,0.0895742416469647,CC(=O)CC(=O)Nc1ccccc1C,2,2.020293156,CC(=O)CC(=O)Nc1ccccc1C
3944,0.5818340084203648,0.7619947838051587,0.0501751816148379,0.2976502192732431,0.483033602459995,0.0496297682433899,0.0660677853686633,0.0203406026951092,0.3468506739108021,0.4812958441743644,9.134120781371808e-05,1.0,0.787254270601004,0.3566667171004534,0.3462019944893582,0.9470892411376278,0.0324778158152695,0.5252845570288913,0.0455236076938273,0.1457008636304577,0.9953580138371052,0.0308151456740342,0.0597125936551476,0.1645469854303883,0.1650395223141586,0.0090689721554932,0.2040105803317675,0.485227536836151,0.1145196270253001,O=[N+]([O-])c1cc(Cl)cc(-c2cc(Cl)cc([N+](=O)[O-])c2O)c1O,0,4.537937408,O=[N+]([O-])c1cc(Cl)cc(-c2cc(Cl)cc([N+](=O)[O-])c2O)c1O
11554,0.4399530806542324,0.7250394533602192,0.032035471802688,0.2698552128262469,0.2941487800783422,0.0505363615890956,0.0058093477013206,0.0464094369183364,0.3524213741348447,0.3358852839068975,0.0181052058123334,1.0,0.5593975438860522,0.3619821892047402,0.1119580919120565,0.9729071325577366,0.025233209898747,0.6915382468241849,0.0290655699430685,0.0,0.7117154888547471,0.0,0.0225895591312906,0.0365114503477506,0.0145070877644708,0.0,0.0347639057988352,0.4882578528646732,0.0,OCC(O)C(O)CO,3,1.086743368,OCC(O)C(O)CO
5580,0.439590084271789,0.940829116038288,0.016017735901344,0.2378873351023568,0.4833671698467829,0.0252681807945478,0.0096234591245638,0.0217108366686324,0.3418024106781093,0.2766644271749927,0.1340252490930766,1.0,0.4381044047802315,0.3588287852518113,0.1178610781917557,0.9577666094485836,0.0111190446813847,0.6524310847110059,0.0145327849715342,0.0,0.7123418701320045,0.0372219060861496,0.0114610403690945,0.0834289562656942,0.0072535438822354,0.0201761492917267,0.0347446598125828,0.4882607867989299,0.0,C=CC(C)(O)CCC1C(C)(O)CCC2C(C)(C)CCCC21C,3,1.614202351,C=CC(C)(O)CCC1C(C)(O)CCC2C(C)(C)CCCC21C
990,0.4410051938846446,0.7051392359137633,0.0109622122369801,0.0599314480215921,0.4195483933177655,0.0335766908642588,0.1355709327184275,0.020098969839341,0.3524254231748894,0.3523388935206317,0.0875879453628142,1.0,0.518123823947531,0.3619096757563483,0.1071616241229924,0.8720955429509037,0.0085386108424209,0.5401996519828949,0.0148273199116395,0.0,0.853964872377534,0.0,0.0273833862601459,,,0.0,0.1650565654273447,0.488269680431343,0.0,CCCCOP(OCCCC)OCCCC,2,1.92137256,CCCCOP(OCCCC)OCCCC
4768,0.4422738205897614,0.7459066060143095,0.0227755893822126,0.2966061240968645,0.5260211225527545,0.0371303743192227,0.0660276593383293,0.0230998792765356,0.3473305045546246,0.4264141486603277,0.1611574962536886,1.0,0.4928867825667025,0.3570709585516773,0.1416574983275318,0.9490279745352852,0.0059250464290919,0.5865811131970757,0.0206641403710421,0.0289035036829259,0.8556597215329403,0.01366484520812,0.0229052580204973,0.1371521733981426,0.0456588129002588,0.0052359735152472,0.2040017895954067,0.4879407665708947,0.0,O=C(O)c1ccc(CCCCCCCCCCCCCCCCCCO)cc1Cl,3,1.753381822,O=C(O)c1ccc(CCCCCCCCCCCCCCCCCCO)cc1Cl
10950,0.442779806232324,0.94101110477766,0.0135157069617371,0.0297550158639641,0.3576103798846617,0.0208265225705754,0.1360859511355857,0.0085720004606992,0.3457919850288349,0.4321388940139056,0.0073150520623366,1.0,0.8077755039167056,0.3574705771297972,0.3659730401883747,0.8460502320205571,0.0089837143566139,0.5510755611787435,0.0152727142113108,0.046732858097674,0.8550182209096322,0.0109890109890109,0.0297044609818635,0.0554854058182344,0.0145070877644708,0.0060459814369954,0.2040311593100939,0.4879911057251413,0.0,O=S(=O)(Cl)c1ccccc1Cl,3,1.449363189,O=S(=O)(Cl)c1ccccc1Cl
10273,0.5748051777190095,0.7652012672723553,0.0270630851758744,0.2802134669577705,0.5092224883632819,0.0244962839219488,0.0121550654821793,0.0538220356393539,0.3491231642558592,0.3571050170519271,0.0470873972207573,1.0,0.568180447998585,0.3562643627524079,0.1879523811413604,0.9452696588235124,0.0,0.5401358836422131,0.0245541567141394,0.12987063883864,0.8556444228721775,0.0632709857698606,0.0323266116597799,0.3065756687350552,0.1792861979274097,0.0314276576962626,0.0348064326669813,0.4880121708606497,0.1559254541702797,CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1,1,3.562278791,CCC(CO)NC(=O)C1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1
4742,0.5764659200233904,0.7404360911189243,0.0565648567865555,0.118994467041908,0.5756494636761963,0.0948251913296231,0.1357401954937959,0.0934516578853335,0.3488818875989124,0.4970921551131582,0.0205244918101572,1.0,0.769775344087481,0.3574501810684795,0.2229773947908325,0.8489324365521297,0.0241922492366283,0.4630034108699249,0.0876708392449847,0.1233274117512597,0.8578029950675009,0.0103605389184842,0.1160116129846842,0.0821020673530881,0.0658419352610662,0.0060459814369954,0.1745293646790704,0.4875996960768367,0.2021007409912036,CSC(C)=NOC(=O)N(C)SN(C)C(=O)Oc1ccccc1OC(=O)N(C)SN(C)C(=O)ON=C(C)SC,2,2.978256147,CSC(C)=NOC(=O)N(C)SN(C)C(=O)Oc1ccccc1OC(=O)N(C)SN(C)C(=O)ON=C(C)SC
10459,0.4407288605127846,0.740305340093893,0.00730814149132,0.3381551579319261,0.3765024892077464,0.023439002723562,0.0111801569326164,0.0069294591738843,0.3525875539129405,0.4551312975429332,0.0103079165089854,1.0,0.5255214080838099,0.3570526007049929,0.22026293573083,0.9490434717383668,0.0,0.419860117888968,0.0066306280418814,0.0,0.8541638291931717,0.0272792281255062,0.0135139314401095,0.1139989639395201,0.0239506741958061,0.0126407582727362,0.0347843349886227,0.4882033879624277,0.0,C/C=C/c1ccc2c(c1)OCO2,2,2.083,CC=Cc1ccc2c(c1)OCO2
8223,0.4440645762934558,0.939934671222205,0.0288327164037292,0.0333534025696083,0.4791766694076672,0.0541594070442354,0.1358613354892599,0.0265319034814013,0.3456449117239499,0.5126095202312532,0.0686389859456524,1.0,0.5703747657016011,0.3571308468878504,0.1584527211154325,0.8475000507030385,0.010321898159035,0.3828120530845129,0.0291697347389594,0.0,0.8554938428529453,0.0088432731222457,0.0369211185332534,0.086792878520181,0.0048356959214902,0.0060459814369954,0.1745527695776885,0.487913955384167,0.0,CC(C)(C)CC(C)(C)c1ccc(OCCOS(=O)(=O)O)cc1,3,1.5190570719999998,CC(C)(C)CC(C)(C)c1ccc(OCCOS(=O)(=O)O)cc1
11861,0.5742341419902963,0.9378264826821376,0.0724123597062491,0.2485642206132764,0.6335291470933138,0.1562972581709127,0.0086932458364291,0.1513418112247502,0.3488879906854237,0.4038804702919698,0.2644832032253054,1.0,0.5415858914580519,0.3599507326568589,0.1314793103086367,0.9630543689217334,0.1009974700791426,0.4161413751100137,0.0656992510910363,0.1943965993975377,0.8568136715029949,0.0347119811141444,0.0878954224512323,0.1701975555009557,0.4099544086328304,0.0130272794573251,0.0348954197057286,0.4878901158648587,0.0242195133613526,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(OC)CC(C)C(=O)C(C)C(O)C1(C)O,2,2.770076975,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(OC)CC(C)C(=O)C(C)C(O)C1(C)O
9969,0.5771298159124993,0.7563406675699822,0.0379777905342544,0.2794747069434248,0.5573451264351046,0.0468780054471241,0.0114339743271904,0.062797524593958,0.349054865706131,0.4558622097111629,0.0376129175121765,1.0,0.6199096814076973,0.356838907749686,0.199192738671016,0.948216396929643,0.0,0.3763003623502323,0.0344569961027998,0.1624290491933432,0.8543679182739495,0.0635297055461697,0.060627198505475,0.295917388607387,0.1367819834045724,0.0342666613345208,0.034797270336304,0.4881327574750477,0.1964694578787438,COc1cc2nc(N3CCCC(N(C)Cc4ccc5c(c4)OCO5)C3)[nH]c(=N)c2cc1OC,2,2.654683725,COc1cc2nc(N3CCCC(N(C)Cc4ccc5c(c4)OCO5)C3)[nH]c(=N)c2cc1OC
11123,0.5734035497334815,0.7075249785968949,0.0206021496862566,0.0951854857156951,0.2919750110318114,0.0,0.1390931788149262,0.0087977019633448,0.3468236471778697,0.3072903751195943,9.134120781371808e-05,1.0,0.7475267506214781,0.3671394155988348,0.3531522012329022,0.8341015243457569,0.0,0.6782249201627009,0.0599199008638493,0.0,0.5725293787702864,0.0,0.0350713433491386,,0.0048356959214902,0.0,0.1753685838432777,0.5357254724425713,0.2632959976724094,NC(=S)SSC(N)=S,2,1.975575548,NC(=S)SSC(N)=S
9659,0.5738299586240336,0.9412059162485356,0.0548664858766008,0.0315775358136734,0.5040281816948163,0.0571850000171991,0.135912776044218,0.0257398736466506,0.3465226055145948,0.4261519870251165,0.0262640114794983,1.0,0.710947701165855,0.3574278090046444,0.2353118775488605,0.8463987903087696,0.021737402317164,0.5508319761427931,0.0527900001795944,0.1027323350834689,0.8559441766210277,0.0213495499074952,0.0553966155767472,0.1963778911904066,0.0392764237184843,0.012091962873991,0.1745499607407617,0.487874135955516,0.1450921928231209,Nc1ccc(S(=O)(=O)Nc2ccc(NC(=O)CCC(=O)O)cc2)cc1,2,2.384287688,Nc1ccc(S(=O)(=O)Nc2ccc(NC(=O)CCC(=O)O)cc2)cc1
5901,0.4394282311757875,0.7395709601826661,0.008008867950672,0.2963029680508555,0.3209050782801613,0.0126340903972739,0.0660688284698097,0.0052246875684245,0.3543451502614699,0.3604303810511399,9.134120781371808e-05,1.0,0.6773267710175536,0.3574549360070401,0.3421571614352787,0.9507218927333076,0.0,0.631890353325207,0.0072663924857671,0.0219728006738215,0.7122058343188888,0.0179449798006093,0.0174063856853451,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.2040105697060033,0.4883122468319801,0.0,Oc1ccc(Cl)cc1Cl,2,2.069180797,Oc1ccc(Cl)cc1Cl
7692,0.9956564248779938,0.9352111508214858,0.0188285595518517,0.1184553421466301,0.4983040580273679,0.0461635487443613,0.1356454132268654,0.0178249165942156,0.3491134304197564,0.4654726089041163,0.04548751908293,1.0,0.6643639956154683,0.357220660076132,0.234660640111271,0.8493367671945454,0.006048062309157,0.387797127842587,0.0261705069952048,0.07384483473302,0.995192855838502,0.0639766781018268,0.0386350770090466,0.1750572066333389,0.053600869051141,0.0354513417121665,0.174501700368319,0.4132595357564848,0.0522139843163158,CC1(C)Cc2cccc(OC(=O)NCSc3ccc(F)cc3)c2O1,0,4.142903557,CC1(C)Cc2cccc(OC(=O)NCSc3ccc(F)cc3)c2O1
3235,0.4423069926745904,0.7564147608756607,0.0220748629228607,0.3262792773892632,0.3880989316696196,0.0479352866455109,0.0109264599434172,0.025633344932228,0.3473303639903251,0.4480952046453597,9.134120781371808e-05,1.0,0.5810223502306597,0.3572410788449379,0.2112316712506514,0.9499095942314733,0.0059250464290919,0.3764194369472231,0.0200283759271564,0.0,0.8556910681671941,0.011912857576339,0.0239575580264853,0.0693026460453573,0.0615483608011545,0.0052359735152472,0.0348430713827182,0.48792769770915,0.0,COc1cccc(OC)c1C(=O)O,1,2.561518774,COc1cccc(OC)c1C(=O)O
13259,0.5763659337413214,0.9361533850064948,0.0220313149508105,0.0576678246132959,0.3531088124116853,0.0241472823628595,0.1357078219654075,0.0278420103969869,0.3523916982473017,0.3877696862525336,0.0307410671113289,1.0,0.6288368500592468,0.3600246121266679,0.1351075711137025,0.8484674973667804,0.0110929921398446,0.2610491954125001,0.0199888651425082,0.0236892679203112,0.9948836775725614,0.0,0.0240792151889452,0.0129087470659252,,0.0,0.1745091603956238,0.487696978722011,0.1058461085710261,C[S+]([O-])C/C(=N/O)C(C)(C)C,2,1.948,C[S+]([O-])CC(=NO)C(C)(C)C
10886,0.4394237293946996,0.7455194046281314,0.008008867950672,0.284909944028858,0.3445773226603101,0.0126340903972739,0.0112629069474802,0.0052246875684245,0.3548489682697628,0.3039113749250357,0.0280472329272353,1.0,0.4810624671674383,0.3570786469475679,0.1993293912215254,0.9492198155290548,0.0,0.5951093017728478,0.0072663924857671,0.0,0.7113065225611457,0.034062278533337,0.0058875839188159,0.1191699825629782,0.0345428495674741,0.0312087213730708,0.0347353335695029,0.4883122816586165,0.0,OC1CCc2ccccc21,2,2.335289625,OC1CCc2ccccc21
4455,0.6057358269039963,0.7120958457108294,0.01454898157129,0.2289974732046693,0.3561902767146697,0.0,0.2091794965462741,0.0071869615932461,0.3525450939522671,0.3183214948554443,9.134120781371808e-05,1.0,0.6625478171066529,0.3574509575260093,0.2469039940513241,0.950701711871509,0.0,0.5546680503559882,0.0132001939620337,0.0195670613903706,0.7396779031711425,0.0125062767852494,0.0250906994634755,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.5908965420448391,0.5239155750155969,0.3294165978110433,C/N=N/Nc1ccc(Br)cc1,1,2.6615098930000003,CN=NNc1ccc(Br)cc1
6418,0.5740837955452485,0.9424593280274276,0.0422692452344662,0.0311843136531959,0.489889705130933,0.0533725465029318,0.1359586586709347,0.0475147030787933,0.3454420522212836,0.4292004039161201,0.051969134344862,1.0,0.7612855863123186,0.3574678963620462,0.2135343555233029,0.8462985298327647,0.0303166574961126,0.4956617689662127,0.0443706111600006,0.0883670760760305,0.8553908297236497,0.0242199690060884,0.0622615557119366,0.0780648133183419,0.0239506741958061,0.0320510711972225,0.2040017923071903,0.4878883156104056,0.1028843156109683,CN(CC1(C)CCCO1)S(=O)(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,3,1.5830751580000002,CN(CC1(C)CCCO1)S(=O)(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
11525,0.5911456989047006,0.7373237028353814,0.0129337476988855,0.3549926718085945,0.4151699800457538,0.0,0.010898513246339,6.257541731269304e-05,0.3418456772715825,0.3216187675743829,9.134120781371808e-05,1.0,0.5900977026984663,0.3574270964395988,0.2543103262163663,0.9510171920517788,0.0,0.5791658613036827,0.0117347030405344,0.0,0.8586012578176132,0.0103605389184842,0.0194855567703053,0.1042948137152223,0.0072535438822354,0.0139625960406593,0.0349000538926874,0.4858769923842549,0.1717060940429551,O=NN(c1ccccc1)c1ccccc1,2,2.035895558,O=NN(c1ccccc1)c1ccccc1
8354,0.5735989118717904,0.9388579900830688,0.0127714325303351,0.2548023286000577,0.4688941161649723,0.0126340903972739,0.0114786188306961,0.0179482904210992,0.3555686762103761,0.3250476710577096,0.0456948776905304,1.0,0.4976753699907932,0.3569696880050345,0.1920268691475707,0.9486770220633086,0.0055595223406923,0.6043456224166233,0.0115874355704818,0.0264315859727644,0.7121933480660546,0.013458734850457,0.0127527134673143,0.1868868354156586,0.0217606316467063,0.0296705165864011,0.0347353912989423,0.4883121485529654,0.0634531428221206,OC(c1ccccc1)(c1ccccc1)C1CCCCN1,1,3.17184342,OC(c1ccccc1)(c1ccccc1)C1CCCCN1
531,0.4422695907162239,0.7089115835457183,0.0104119242265286,0.2851342039901407,0.3803612977764335,0.0235816948864559,0.0069924539383867,0.0127756549743119,0.3491055283197851,0.3902417588684853,0.0781134656542333,1.0,0.4605344185908996,0.3609730895462292,0.105958613495402,0.9681789692328584,0.0,0.410269864575486,0.0094466694204486,0.0280895348853616,0.8565175355986158,0.0,0.0123563852896392,0.0429543208272839,0.0072535438822354,0.0,0.0348392725638582,0.4879543526759721,0.0,CCCCCCOC(=O)CC(C)C,3,1.395139936,CCCCCCOC(=O)CC(C)C
9258,0.5817061021495797,0.9400662695682,0.0376492012906035,0.0303425866947828,0.4238428009015635,0.0330073162949964,0.1359637197835336,0.0348348912873062,0.3464949088810699,0.4663103627591289,0.0301818480500531,1.0,0.7527708835133607,0.362022494655215,0.1935242329029942,0.8451453032597921,0.0146511233549454,0.4232168276516083,0.0371688726854761,0.0554570054420248,0.995201274486887,0.0283168598601346,0.0505139620652854,0.0404636462440819,0.0072535438822354,0.0138676231819384,0.1745494753824846,0.4852859952817686,0.2428746693979263,CCS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C,2,1.901120362,CCS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C
10817,0.9969771571674888,0.9386699926692512,0.0067578534808685,0.2708801217475307,0.3369146361717021,0.0770363085014211,0.0052149066122061,0.0183958267686422,0.3489929063984332,0.5584458197387032,0.0183186704856483,1.0,0.5048191033865701,0.3624932130839254,0.3340730613540757,0.975080593678068,0.0180013754676739,0.5673876198737604,0.0061313553995079,0.0,0.9970756370225846,0.0,0.038877634880278,,,0.0,0.0609032222995436,0.4130334780153508,0.0,O=C(C(F)(F)F)C(F)(F)F,1,2.939127042,O=C(C(F)(F)F)C(F)(F)F
12125,0.5816104840936716,0.76125356713228,0.0423127932065163,0.3175030000960918,0.4846327608240962,0.0239002950862021,0.0115730165941017,0.0476449652056576,0.3473568391427888,0.4736713043653097,9.134120781371808e-05,1.0,0.6790897523400056,0.3566360572308744,0.2260368100857423,0.9472411066900612,0.0048868076169572,0.4952540900852354,0.0383901151200588,0.0808268614533227,0.9952015257251292,0.0277705316732275,0.0516985612863521,0.1686613644206287,0.0737783374074686,0.0194929404954397,0.0349595453014216,0.4852871662170291,0.2879119471701237,N/C(=N\c1c([N+](=O)[O-])cnc2ccccc12)N1CCOCC1,2,1.876947789,NC(=Nc1c([N+](=O)[O-])cnc2ccccc12)N1CCOCC1
6734,0.5747083515291578,0.9352074551023174,0.0115204180605316,0.2595874826933675,0.5071697373978644,0.0229536873580589,0.010926745318375,0.0380466489024928,0.3491105975878247,0.435952626618973,0.1147100698346902,1.0,0.4695177743894148,0.357273484361028,0.1224740591826172,0.9501844626290372,0.0,0.5318147281465033,0.0104523984842226,0.0529704682847307,0.8556423092354076,0.0063445084526332,0.0197829884376243,0.0894916908810571,0.0036267719411177,0.0069812980203296,0.0348051638811068,0.4880206926991731,0.100986858563905,CCCCCCCCCCCCNC(=O)C[N+](C)(C)Cc1ccccc1,1,3.558221216,CCCCCCCCCCCCNC(=O)C[N+](C)(C)Cc1ccccc1
11664,0.443076200596237,0.7391476300028821,0.0428987113759179,0.2597454206508014,0.6795944107537717,0.0950986764184228,0.0088197402986007,0.0613667613291945,0.348870517199891,0.4125860282243745,0.52154382233225,1.0,0.4476121193811358,0.3608992427041074,0.1111871603275682,0.9679069722294428,0.0242348363867545,0.4141045376903179,0.0389217147680537,0.0842686046560849,0.8572310031728868,0.0246797167088536,0.0505423654051825,0.0,0.1029547416117872,0.0173255113855185,0.0348857503526999,0.4878631498270249,0.0,CCCCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCCCCC)C1OCC(O)C1OC(=O)CCCCCCCCCCCCCCCCC,3,2.014231725,CCCCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCCCCC)C1OCC(O)C1OC(=O)CCCCCCCCCCCCCCCCC
5831,0.4426500278513312,0.7095640719727587,0.0288327164037292,0.2832543711448479,0.5908036213826143,0.0597974801701858,0.0079958187110846,0.0368212549900351,0.3488705405433301,0.3987403715212247,0.3137658153698436,1.0,0.4455900508250979,0.3608992584997918,0.1075141719685356,0.967907242330774,0.0060587090966886,0.4140373275003437,0.0261597313266643,0.0561790697707233,0.8568555366259804,0.0,0.030737231301852,0.1500233352641437,0.0140064392381388,0.0,0.0348609823478103,0.4878631498457929,0.0,CCCCCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCC,2,2.231890282,CCCCCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCC
7417,0.4423139405517888,0.7439308605646783,0.0215245749124091,0.289543335871088,0.4573297488843318,0.0363584774466237,0.0125601653943537,0.0171051647851753,0.3472507651109506,0.4018751020115256,0.029998971518738,1.0,0.5207276617885366,0.3558454242507984,0.2198611227648452,0.9431861686007929,0.0059250464290919,0.5271446604793482,0.0195291032847829,0.0502281502322774,0.855825488137226,0.0246018744816055,0.0171327629655787,0.2354176464369494,0.0925665601997814,0.0104719470304945,0.0348430980036193,0.4879126571596455,0.0,CC(C)C(=O)c1ccc2cc(CC(=O)O)ccc2c1,2,1.864682256,CC(C)C(=O)c1ccc2cc(CC(=O)O)ccc2c1
13272,0.5958603680912875,0.7419843237728537,0.02185316415606,0.2852835831555544,0.4967111236589232,0.0118621935246749,0.010981453399159,0.0335978490476557,0.3417583079177907,0.4165039772843837,0.0485715884059391,1.0,0.5767158491540519,0.3572458195835355,0.1939002293326215,0.950044294198808,0.0,0.4886980951425685,0.0198272301144016,0.0816021877400204,0.8558475139245311,0.0225375006214616,0.0330243817688059,0.1798659162166168,0.0365600736479559,0.0106088868825269,0.0348150750569665,0.4879702879812795,0.1665877782575079,C=CCN(C(=O)Cn1nc(C)ccc1=O)C(C)Cc1ccccc1,2,2.279,C=CCN(C(=O)Cn1nc(C)ccc1=O)C(C)Cc1ccccc1
5671,0.5740437323738046,0.705123753889068,0.0012826857222035,0.2906354969988858,0.3150451225809177,0.0,0.0660639781265675,0.0367518249298232,0.3524258177424202,0.2356906573604576,0.0103079165089854,1.0,0.5755260367951167,0.3636624120802769,0.1459425441413099,0.9816790316221276,0.0,0.5436169942130544,0.001163772202367,0.1087106123700637,0.7118599800812612,0.0,0.0183408739800227,,,0.0,0.2040105677358292,0.535585035942454,0.1462916100089373,CCN(CCCl)CCCl,0,4.832720899,CCN(CCCl)CCCl
6820,0.5911434354886855,0.7051759428854785,0.0129337476988855,0.3388641677113062,0.2688426195880703,0.0,0.0074277632740665,0.0117420064986083,0.3416910295161875,0.2753109483467456,0.0103079165089854,1.0,0.6391669325069643,0.360370923864489,0.1395422652591476,0.9654692641953814,0.0,0.5737868865476228,0.0117347030405344,0.0557550160351933,0.8585999254885026,0.0,0.0185624022502547,,,0.0,0.0349000302916807,0.4858770318865688,0.3473407633336438,C=CN(CC)N=O,1,3.056042507,C=CN(CC)N=O
7152,0.4418993773415887,0.7417407674406348,0.0781369385775648,0.2581906496479706,0.4869820900012386,0.1363739194264283,0.0067310893316218,0.1167934149254555,0.3417861571018732,0.3891459787517332,0.0814282801144225,1.0,0.588443396430838,0.3613553248827448,0.1531642193824905,0.9697803690712417,0.0678288543900569,0.519406339724624,0.0708931233275264,0.0,0.8546942237469148,0.0176028829360802,0.0655329803096594,0.0934404354411505,0.1584330961220531,0.0057002059640366,0.0348509242572944,0.4879861243921043,0.0,O=CC(O)C(O)C(O)C(O)COC1OC(CO)C(O)C(O)C1O,2,2.268406722,O=CC(O)C(O)C(O)C(O)COC1OC(CO)C(O)C(O)C1O
4785,0.5761585261369044,0.936819999412954,0.0195649161701538,0.2666118579778324,0.4794997767413733,0.0343675026457437,0.0660274060968671,0.0230752137377769,0.3548186200461893,0.39685256940844,0.0182880823436485,1.0,0.6820567915469911,0.3567624091225462,0.2610439962555383,0.9475553956645378,0.0057442031551818,0.3764512205302571,0.017751117975611,0.0997555938536303,0.8558020532718066,0.0637392366979893,0.0402857871483599,0.1523362895339877,0.0406773778846502,0.0327181697207859,0.2040017866568966,0.4879883760301234,0.1246403649241228,Clc1ccc2oc(C3(Cn4ccnc4)OCCO3)cc2c1,2,2.483919487,Clc1ccc2oc(C3(Cn4ccnc4)OCCO3)cc2c1
5993,0.4399949701915489,0.7399411304477397,0.011662938696332,0.3382416416391673,0.3873004179376212,0.0243535917590549,0.011183277831959,0.0119034857091006,0.3523546225733786,0.3827326597134032,0.0205244918101572,1.0,0.5055086404785324,0.3570505331154084,0.1794735031880835,0.9490265735753906,0.0,0.3846521022340591,0.0105817065067078,0.0,0.853600740123014,0.0144410045370474,0.0124002147385051,0.110086526023928,0.0239506741958061,0.0052359735152472,0.0347574540087396,0.4882121353229516,0.0,CC=Cc1ccc(OCC)c(O)c1,2,1.870772002,CC=Cc1ccc(OCC)c(O)c1
2009,0.5775961127994333,0.7172568998393662,0.0303727310516835,0.2980745912338279,0.4143388929516411,0.0,0.0660272542340224,0.01517726340069,0.3544954812576454,0.3728469583171398,9.134120781371808e-05,1.0,0.6760649586698353,0.3574488164230672,0.2739481566860034,0.9509301740339798,0.0,0.5583356092592326,0.0275569763474075,0.0468537340731906,0.7210816046472295,0.0250125535704988,0.038598874380707,0.0935755331240434,0.0287632497431238,0.008855899687031,0.2040017842452721,0.5350141663251108,0.410873420511134,Nc1ncnc(Nc2cccc(Cl)c2)n1,1,2.743609704,Nc1ncnc(Nc2cccc(Cl)c2)n1
1093,0.5735995677549643,0.71070382407571,0.004762564579663,0.3106562686071194,0.3553067001095742,0.0,0.0106817536552228,0.006678571760182,0.3527095990387542,0.300459211730429,0.0292568759261472,1.0,0.4554610625132194,0.3574515494406522,0.1494813004084573,0.9510931872814816,0.0,0.5983325746929355,0.0043210430847147,0.0535126528546587,0.5860872501101893,0.0063445084526332,0.0066742873629546,0.0508803414741729,,0.0069812980203296,0.0174595021057508,0.5356919558405357,0.1142100603861703,CCCCNc1ccccc1,2,1.964361496,CCCCNc1ccccc1
12501,0.4427887200797566,0.753413348110678,0.0652229854114293,0.3283819190380104,0.4896483743559515,0.1112484307947744,0.0111773560953274,0.04310381115663,0.3472327726326623,0.4509038178790649,9.134120781371808e-05,1.0,0.6071189694331472,0.3572224244127719,0.2774034014243554,0.9497641908480686,0.0571357921296125,0.4540167975109551,0.0591763797345593,0.0,0.8566775994066863,0.0335131004618598,0.0532529039651598,0.1686363886041982,0.1879475125701625,0.0090689721554932,0.0348741131244101,0.4878635966920055,0.0,O=C(O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1,2,2.154050793,O=C(O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1
8459,0.573609363340079,0.9409842820063438,0.0398028464538094,0.0322156992568411,0.4337752649277189,0.0558148956936112,0.1359166157765743,0.0249919826189931,0.3455262214643503,0.4495955491348334,0.0270061070720892,1.0,0.7198451543307478,0.3574488863720135,0.2378215603846109,0.8461934726964865,0.0159064884431792,0.5217201655224146,0.0391228605808085,0.024880933399369,0.8559365634183798,0.0088432731222457,0.0420427150131941,0.1079727623779402,0.0252452654658065,0.0060459814369954,0.1745516911428832,0.4878881620541406,0.0740260252293049,CC(=O)CC(=O)Nc1ccc(S(=O)(=O)O)cc1,2,1.970893492,CC(=O)CC(=O)Nc1ccc(S(=O)(=O)O)cc1
11622,0.5748621757396906,0.935528351055362,0.024026603852016,0.2570962801425304,0.4197559423269736,0.0600852588585898,0.0050947536507495,0.0991021041929401,0.3524254215177116,0.4064773570980144,0.0090982735100735,1.0,0.5384743792845638,0.3626188843938861,0.0866256250496071,0.9763456880821572,0.0060587090966886,0.5242655183123723,0.0217991774573013,0.0,0.711466563699983,0.0,0.0315452288899307,0.0338304877830428,,0.0,0.0347537941087256,0.4882608343898982,0.1700683396924723,C[N+](C)(CCO)CC(O)C[N+](C)(C)CCO,2,2.183234933,C[N+](C)(CCO)CC(O)C[N+](C)(C)CCO
2696,0.5747707759544671,0.9368107701409424,0.0155426671153427,0.2480704852751552,0.4799742694216706,0.0126340903972739,0.0117235693923856,0.0351269531681629,0.3524658694710769,0.3418583794556726,0.057121095990614,1.0,0.5198855910937862,0.3566282106194321,0.1728733232796253,0.9470483548685416,0.0,0.5450174699543429,0.0141017582299168,0.1249281873036615,0.7121329082154577,0.069035243705816,0.0203472907550551,0.22986235380039,0.088255949006193,0.0395958274994464,0.0347353376662062,0.488312100052037,0.130516335274623,CCC1(CO)CCCN2CCc3c([nH]c4ccccc34)C21,2,2.374752927,CCC1(CO)CCCN2CCc3c([nH]c4ccccc34)C21
9109,0.5815750209235266,0.7295913683391,0.020732793602407,0.3487677913631301,0.3569589889387621,0.0239002950862021,0.0106865827148153,0.0122266648788392,0.3473550055824269,0.4272257636977611,9.134120781371808e-05,1.0,0.6711374319941064,0.3574390793223113,0.2327576593380426,0.9509913728502644,0.0048868076169572,0.3751971078247628,0.0188107253820872,0.0530777646239325,0.9952008837963584,0.0094099417609976,0.0242956215946223,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.0349594858169637,0.485287455550965,0.1144120837926337,COc1ccc([N+](=O)[O-])cc1,2,1.823352299,COc1ccc([N+](=O)[O-])cc1
3437,0.4420997790490291,0.937417959225246,0.0227755893822126,0.0298963241243602,0.3654144467874625,0.035508052294682,0.1358006642992673,0.0161849112535896,0.3494437168714409,0.427842361249093,0.0671547947604707,0.8297878535310973,0.554538322618765,0.3611752552403809,0.1119586039854673,0.8680923464182188,0.0075394442534882,0.573562548986319,0.0241877839837646,0.0269568595487852,0.8536862808192399,0.0,0.0236965501904127,,,0.0,0.165083403358724,0.4881292951572187,0.0,CCCCCCCCP(=O)(O)O,2,1.965021724,CCCCCCCCP(=O)(O)O
795,0.4414498728950216,0.7565324687030905,0.0307844573328846,0.3220291535685305,0.3878234006665583,0.0497644647164967,0.0109896243369042,0.0213951076710758,0.349029338927838,0.4073089175811665,0.0197823962175663,1.0,0.5810223502306597,0.357192835270472,0.2112316712506514,0.9496223721013982,0.0114137652251018,0.5307008790494783,0.0279305328568093,0.0811672995092941,0.8556424860842068,0.0174717961865183,0.0233150477316246,0.0975714702235607,0.0800105242442989,0.0045344860777466,0.0348098650888886,0.4880026376193502,0.0,CCC(=O)c1c(O)cc(O)cc1O,2,1.883911821,CCC(=O)c1c(O)cc(O)cc1O
11483,0.4396371157022496,0.9361492698517916,0.016017735901344,0.2657445190471155,0.3729213191785103,0.0252681807945478,0.0111115327064039,0.0103867997195363,0.3531230807951354,0.3822543884819402,0.038731355634728,1.0,0.5049266387897957,0.357115578467745,0.1645064626618718,0.9493332740256962,0.0,0.6160615096109698,0.0145327849715342,0.0,0.7126402821114912,0.0149541498338411,0.0116439805639747,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.0347456013202569,0.4882579967420561,0.0,CC(C)(C)c1ccc(O)c(O)c1,2,2.307399376,CC(C)(C)c1ccc(O)c(O)c1
1026,0.4399793334399242,0.7033551402354553,0.011662938696332,0.2889349122108984,0.3126549543831511,0.0243535917590549,0.0059364060464739,0.0247526921573888,0.3524240461507875,0.2860391559717746,0.0484803835295788,1.0,0.4745543817229789,0.3619092623485658,0.0914804032066037,0.9728170679830228,0.0,0.4966413501927899,0.0105817065067078,0.0289035036829259,0.8532392579311073,0.0,0.0120960225111798,0.0185526636043133,,0.0,0.0347571232614436,0.4882129082622144,0.0,CCCCOCC(C)O,2,1.5897623930000002,CCCCOCC(C)O
2067,0.5956550407241987,0.9412278774596116,0.0387854074704566,0.0315737969742822,0.4381442198108174,0.0208265225705754,0.1359387047188638,0.0260047489667263,0.3468077750200888,0.4154332788857703,0.0073150520623366,1.0,0.7885064944423756,0.3572659852320752,0.2633242203231884,0.8451344623742091,0.0099489743934044,0.5442650967033651,0.0483432409619079,0.024338748829441,0.8550215097885899,0.0215575211728791,0.0506884631150802,0.0776942151755383,0.0456588129002588,0.0204055657701851,0.1745520800252869,0.4879906204875757,0.2801482704708704,CNS(=O)(=O)c1ccccc1-c1nnc(N)s1,2,1.954787448,CNS(=O)(=O)c1ccccc1-c1nnc(N)s1
11270,0.5748931427587338,0.7444143005034609,0.010206061085928,0.0946488628276702,0.4693853255546921,0.0,0.1390861038836324,0.0101390340728975,0.6253233376627961,0.3658316394262354,0.0128984185893007,1.0,0.6583267817980005,0.3574128343599115,0.3747360192985835,0.8345274864254822,0.0,0.5593674922364034,0.0477218440760761,0.0,0.7169595028955801,0.0714771454580344,0.041286403902241,0.1470400349983947,0.0651384274614146,0.0830082013379218,0.1753684473180796,0.5353768195083662,0.129762535937956,c1ccc2sc(SSc3nc4ccccc4s3)nc2c1,3,1.523096491,c1ccc2sc(SSc3nc4ccccc4s3)nc2c1
3223,0.5815883092944298,0.7463051538900275,0.0337021714602426,0.3052041824969986,0.4975893314723035,0.024042987249096,0.0110513171272409,0.0160491858514079,0.3472778273463889,0.4283239009073894,0.0576803150518898,1.0,0.6089987490459782,0.3571854132741253,0.202657393443924,0.9498316496914516,0.0048868076169572,0.5244416011373179,0.030577755428243,0.1839568714660399,0.9952015118855057,0.0182573660289723,0.0374895324074437,0.2055922805052611,0.0491289163391381,0.0106436637087767,0.0349598520801616,0.4852871560070444,0.158550303836795,CCCCCC(=O)Nc1ccc(Cc2ccccn2)c([N+](=O)[O-])c1,1,3.515057451,CCCCCC(=O)Nc1ccc(Cc2ccccn2)c([N+](=O)[O-])c1
3949,0.4422538273797902,0.7543739239873244,0.0147667214315406,0.2916594386548767,0.3575809971143406,0.0244962839219488,0.0660853877148813,0.0112589689847476,0.3473425426119896,0.4274917677083932,9.134120781371808e-05,1.0,0.7001786618908662,0.3572617339299592,0.3538159906870915,0.9498054160816952,0.0059250464290919,0.5875029924150161,0.013397747885275,0.0,0.8556587329310933,0.0154168328399009,0.0229789838819104,0.0716843065406138,0.0575264994862477,0.0052359735152472,0.2040105992449746,0.4879530348737458,0.0,O=C(O)c1cccc(Cl)c1Cl,2,2.489372277,O=C(O)c1cccc(Cl)c1Cl
9962,0.5752225910388409,0.743865511726255,0.0163502840515449,0.2980361445263671,0.4368353136676365,0.0109284999221816,0.0660273173497733,0.0375348152282417,0.3529461617338794,0.4036909572282864,0.0095658209163945,1.0,0.6458172670426007,0.3573878600631842,0.1968085971229078,0.9506047886288002,0.0,0.4120958873142327,0.0148345036906664,0.0506045201291112,0.8557393941034771,0.039042879018653,0.03300647108242,0.1047513515495078,0.0406773778846502,0.0134553354363232,0.2040017850072438,0.4880123879701485,0.2241487009744431,CN(C)CCCNc1nc2cc(Cl)ccc2o1,2,2.404376954,CN(C)CCCNc1nc2cc(Cl)ccc2o1
11744,0.4422700414289366,0.7079068814611118,0.0104119242265286,0.2783179349373466,0.4179990307870833,0.0235816948864559,0.0075644402303877,0.0127756549743119,0.3490940831226843,0.3895939759338959,0.0978045206639859,1.0,0.4455320945244301,0.360550773445409,0.103669916082806,0.9662031329946849,0.0,0.4102679575687031,0.0094466694204486,0.0280895348853616,0.8565177834607545,0.0,0.0123434967893648,0.0889099048118662,0.0086357123918685,0.0,0.0348392870709712,0.4879543090340683,0.0,CCCC(=O)OCCC(C)CCCC(C)C,3,1.483589199,CCCC(=O)OCCC(C)CCCC(C)C
3675,0.4394214551680453,0.5067453982125402,0.008008867950672,0.3036879161675085,0.2654883583347613,0.0126340903972739,0.0065186780448827,0.0119034857091006,0.3524258177424204,0.2279147849808639,0.0482058353433089,1.0,0.4346989114008482,0.3613924890766458,0.0815295998548637,0.970309987734682,0.0,0.6976105250872393,0.0072663924857671,0.0289035036829259,0.7110137182224627,0.0,0.0056505834416551,,,0.0,0.0347352961770508,0.4883123058303493,0.0,CCCCCCO,2,1.363930878,CCCCCCO
4010,0.5736001133776176,0.93497439007647,0.0164255032759951,0.269586257257704,0.4732011492961334,0.0243535917590549,0.0110474076859828,0.0302891070363233,0.3532107827774644,0.3396475252156811,0.0945514674186165,1.0,0.5007634289125196,0.3571982151724751,0.1405289745217875,0.949771311826337,0.0060587090966886,0.3833296588527307,0.0149027495914225,0.0528631719455289,0.8536012285209869,0.0188198835219952,0.0190534359276488,0.1851537555092002,0.0391923478606474,0.0217539019827372,0.0347572498388024,0.4882128368052428,0.0577227037245227,CC(C)(C)NCC(O)COc1ccccc1C1CCCC1,2,2.362451182,CC(C)(C)NCC(O)COc1ccccc1C1CCCC1
10926,0.5813350003510409,0.7719453130178585,0.0201745877788554,0.3002990777613345,0.430081157108343,0.0109533449808638,0.0107441391481294,0.0048444737368375,0.3491315915515044,0.4860003727782398,0.0379892600421372,1.0,0.6202473878658852,0.3573534551618609,0.2272867886340183,0.950801350619601,0.0,0.0539383415417363,0.0183042689606867,0.0760956356392165,0.9954822005333404,0.03264006364657,0.0264017577755306,0.1526194937613612,0.0479013483916122,0.0226912654040957,0.0349014502967995,0.4858831245972331,0.1699193080316403,O=[n+]1c2c(n([O-])c3ccccc31)CCCC2,2,2.2026763430000003,O=[n+]1c2c(n([O-])c3ccccc31)CCCC2
7971,0.4395932724692872,0.7517231675112399,0.016017735901344,0.3113275112892675,0.3575600228762116,0.0252681807945478,0.0109699374566377,0.0103867997195363,0.3526364193149037,0.3609169561338276,0.0292568759261472,1.0,0.5166354281350026,0.3572154203870868,0.1736025978597336,0.9498011473669118,0.0,0.6230749083514004,0.0145327849715342,0.024338748829441,0.7124284367405596,0.0161929921688284,0.0117187840976081,0.0971525641628215,0.0345428495674741,0.0052359735152472,0.0347446641094459,0.4882608159879827,0.0,CCCc1c(O)cccc1O,1,2.529,CCCc1c(O)cccc1O
1938,0.4406035771543668,0.937861207389299,0.0109622122369801,0.0157057100401628,0.3863509860374865,0.0341039619379535,0.1437065784012103,0.025747594447333,0.3513662025583433,0.3820669880845162,0.0081126287146047,0.9006599844709535,0.7625734103929558,0.3607337285870905,0.2384847342381671,0.8234995597416007,0.0056513233957859,0.3904908561325264,0.0431709200624988,0.1110335256037921,0.8537373029339587,0.0063445084526332,0.0454492589871742,0.0213118718430335,,0.0148095695149779,0.1749165790166785,0.488175900109699,0.0,COP(=S)(OC)SC1CSC=CO1,1,3.412168119,COP(=S)(OC)SC1CSC=CO1
7965,0.4422944917759406,0.7069593008705728,0.0140659949721886,0.3427031393472083,0.3491861812274848,0.0353011962482369,0.0082436094798724,0.019454453114988,0.3417626981881816,0.3925997711271211,0.0103079165089854,1.0,0.5466992388745544,0.3596983653139364,0.1615140608122797,0.9620086871721426,0.0,0.3786645440752276,0.0127619834413893,0.0302896683678868,0.8565328716023262,0.0,0.0185657730762693,0.016186836843405,,0.0,0.0348412703117005,0.487939606089379,0.0,C=CCO/C=C/COC(C)=O,2,1.655,C=CCOC=CCOC(C)=O
9968,0.5766560779865351,0.755509768958654,0.0407925730913121,0.2807948458867858,0.5281908229159524,0.047020697610018,0.0112973038455067,0.0687690042124744,0.3491229535027769,0.4596366870259842,0.0190403006249754,1.0,0.6408671835595988,0.3568686681308047,0.1901034635872568,0.9483044171369728,0.0,0.376301796961595,0.0370108295468831,0.1646291826758684,0.8565758046216627,0.0478061570484264,0.0597408671619293,0.1993494485220452,0.098909949662919,0.0272069164664797,0.0348441801757042,0.4879279165263022,0.2327567428924777,COc1cc2nc(N3CCN(C(=O)OCC4CC4)CC3)nc(N)c2cc1OC,2,2.527506616,COc1cc2nc(N3CCN(C(=O)OCC4CC4)CC3)nc(N)c2cc1OC
2333,0.5884533571862207,0.941405541541986,0.0594627763811635,0.0320184372864952,0.5451442828672008,0.0760432108131976,0.135958159662298,0.0379060917071796,0.3449565918434964,0.4592839403260237,0.0073150520623366,1.0,0.7251594950522839,0.3559554027644374,0.3018555529098428,0.8460962285207073,0.0306953473470541,0.5384181271882338,0.059970187317038,0.0958043427443687,0.8558624812134327,0.0441622351045561,0.0678100472201978,0.3140719814781439,0.1584330961220531,0.020553429088173,0.1745610822477939,0.4878236837894439,0.0835496812119402,O=C1/C(=N/Nc2ccc(S(=O)(=O)O)c3ccccc23)C=C(S(=O)(=O)O)c2ccccc21,3,1.661313765,O=C1C(=NNc2ccc(S(=O)(=O)O)c3ccccc23)C=C(S(=O)(=O)O)c2ccccc21
12452,0.4403902609805965,0.9378654889542573,0.00730814149132,0.0157043993385572,0.4660726336800657,0.0223844605761725,0.1437068054906733,0.0192356453485192,0.3516284239295528,0.3755376460051792,0.0449694216937821,0.8965878305864591,0.7127296208931022,0.3572414188734046,0.2388284314544593,0.8234990175151259,0.0056513233957859,0.5302455565825985,0.0398556060415581,0.0663565552836516,0.8535572772445884,0.0263538621133865,0.0458122598816074,0.133976547423146,0.0479013483916122,0.024474168643871,0.2040017948334978,0.4882729994455174,0.0,CCOP(=S)(OCC)SC1CCSc2ccc(Cl)cc21,1,3.76758341,CCOP(=S)(OCC)SC1CCSc2ccc(Cl)cc21
5357,0.4422694044610369,0.7078127092388229,0.0104119242265286,0.2922423364496608,0.2677615743295912,0.0235816948864559,0.0660243046548504,0.0187196624934976,0.3490301966068271,0.4142888208555134,0.0103079165089854,1.0,0.6583267817980005,0.3637352545072462,0.1798384083770821,0.9811227921891902,0.0,0.4111855995998005,0.0094466694204486,0.0,0.8565169948974473,0.0,0.0175759257676308,0.0182557251738753,,0.0,0.2040017801996878,0.4879544447087715,0.0,CCOC(=O)CCl,1,2.800515129,CCOC(=O)CCl
13103,0.5763795615705953,0.9391396139277206,0.0854015320968348,0.0304729833736437,0.5416009982739222,0.1279310617224827,0.1358127338189888,0.0893783232476118,0.3489344193541789,0.5349842589032996,0.0363019469481683,0.5264232536994659,0.7445440977092127,0.3601554430195491,0.180589339449107,0.8693246520699985,0.052092698370262,0.1228445219387714,0.0845315278102045,0.0271096853185327,0.9948898059913712,0.0514628331553362,0.1085711177580556,0.0819570858674868,0.086051131112037,0.0238549685437267,0.1650984336691706,0.4879538925929303,0.1629205761983383,C[N+](C)(C)CCOP(=O)([O-])OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O,3,1.421515534,C[N+](C)(C)CCOP(=O)([O-])OP(=O)(O)OCC1OC(n2ccc(N)nc2=O)C(O)C1O
4142,0.9960894005781602,0.7121299473384938,0.0098655951226271,0.2921245263482692,0.3852678249267864,0.0217247049922487,0.0660258690228721,0.0182121870575566,0.3529472848651055,0.4002633230986079,0.0192299989740451,1.0,0.736467948919455,0.3583547326343062,0.2290980074176161,0.9556089475795372,0.006377803882421,0.5494979671839763,0.0089509886675885,0.0557414047738224,0.9956180903348416,0.0125062767852494,0.0303118685726911,0.0843463610442888,0.009937452469845,0.0046831970833925,0.2040017837558094,0.4132241787202798,0.1914225314151004,FC(F)CNCc1ccc(Cl)nc1,2,1.875688072,FC(F)CNCc1ccc(Cl)nc1
10264,0.4422725117162838,0.711200108547148,0.0104119242265286,0.2808916563444915,0.3557782774953665,0.0235816948864559,0.0069328756600844,0.0122672651412479,0.3491407114998998,0.4042236345478882,0.0761617270627306,1.0,0.4885847442194082,0.3610836463026051,0.1268238219964547,0.9687126804575508,0.0,0.4123870108668502,0.0094466694204486,0.0,0.8565476310568265,0.0125062767852494,0.0123297843287126,0.0541190529942327,0.0072535438822354,0.0143049456707405,0.0348393075561312,0.4879543423835056,0.0,CCCCCCC1CC(=O)O1,3,1.494780529,CCCCCCC1CC(=O)O1
9327,0.4422719956523895,0.7519500513482353,0.0227755893822126,0.2185788875346843,0.4652640247805324,0.0371303743192227,0.4200767247751151,0.0164210811358595,0.3473207234609045,0.4053829671865225,0.0182982050323845,1.0,0.6286337819742953,0.3571313907864369,0.3113491646162393,0.8652752125598996,0.0117990747112911,0.5812478497986886,0.0206641403710421,0.0,0.8556562984719006,0.0232857970840848,0.0289056257833413,0.2166813691582169,0.111197603139037,0.0115157840980762,0.9999650950281428,0.4879408579653158,0.0,O=C(O)C(Cc1cc(I)c(O)c(I)c1)c1ccccc1,2,2.652392283,O=C(O)C(Cc1cc(I)c(O)c(I)c1)c1ccccc1
8783,0.1411047032515187,0.7300242874451452,0.0,0.2773883236783193,0.4492314381730491,0.0,0.0114029109526214,6.257541731269304e-05,0.6263592894513468,0.2925194976956677,0.0744029876912789,1.0,0.3868670559123147,0.3569620126776989,0.1776926740217477,0.948655151229528,0.0,0.5892373594617059,0.0,0.0258894014028364,0.5770379889250695,0.0188198835219952,0.0,0.2412519630830374,0.0349164124699611,0.0356651204669514,0.0028202481192995,0.785358151169913,0.0,C1=CC(c2ccc(C3CC=CCC3)cc2)CCC1,3,1.377215457,C1=CC(c2ccc(C3CC=CCC3)cc2)CCC1
7545,0.581833820916007,0.757222047258395,0.0569330350957065,0.323844660768797,0.4248485653598969,0.0614919617680649,0.010937881250171,0.0263748841114323,0.3468508420700092,0.5088069499336314,9.134120781371808e-05,1.0,0.7235549560870322,0.357208865036918,0.3055540717517263,0.9498591486144836,0.0382181814298721,0.5246263124832726,0.0516549630933352,0.0265388823119662,0.995357736439543,0.0133433494875158,0.0533613178445371,0.0732731466857112,0.0790736641433735,0.0045344860777466,0.0349840651192465,0.4852275401721319,0.1576452231820485,O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,2,2.423657296,O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
6430,0.574348141090488,0.728830905135939,0.002565371444407,0.3181550739342831,0.4564173673649314,0.0,0.0110455834295331,0.0324965859004493,0.3530545355426059,0.3062155822867971,0.0097486974477096,1.0,0.4758431765765817,0.3572730870677476,0.1757173430334193,0.9501837078402712,0.0,0.4790665961685457,0.0023275444047341,0.1107760917652382,0.7128599519673642,0.0115247779118753,0.0140932247228438,0.1258384342488949,0.0048356959214902,0.0139625960406593,0.0175277618601433,0.5355085103357898,0.1396204138604793,CN(C)CCN(Cc1ccccc1)c1ccccc1,1,2.928356586,CN(C)CCN(Cc1ccccc1)c1ccccc1
3040,0.5763633956874623,0.5204922747794409,0.0129020764464854,0.3034017648009964,0.312211514660581,0.0128832962891735,0.0066944221124723,0.0116087563579285,0.3523549647135552,0.2687633536250631,0.0576803150518898,1.0,0.5160739907968787,0.3612443993708602,0.1029685143662195,0.9696446552713373,0.0,0.644138625887337,0.0117059679244266,0.027187367914746,0.727484839288317,0.0,0.0118177847859473,,,0.0,0.0347619068404576,0.4877002282116451,0.128647254355788,CCCCCCC=NO,2,2.092156307,CCCCCCC=NO
12766,0.5958553179172108,0.7574317258117755,0.0268849343811239,0.3351121328262733,0.4576822877010748,0.0235816948864559,0.0109798876849098,0.0226626006879328,0.3253608535983835,0.44102930994757,0.0205244918101572,1.0,0.6312425093101455,0.3572076445271723,0.2403677933268513,0.9498976322823934,0.0059250464290919,0.4144935555127818,0.0243925216860329,0.0,0.8565257003717407,0.0425086908439481,0.0323785404550535,0.1545302521851042,0.056942298091203,0.0154707337644405,0.0348393246649433,0.4879540606045914,0.1992400588346966,CCOC(=O)c1cnn(-c2cccc(C)c2)c1C#N,2,2.7080416830000003,CCOC(=O)c1cnn(-c2cccc(C)c2)c1C#N
8283,0.5740638206318815,0.7501826296040237,0.0147983926839406,0.2968729885906566,0.4040472948008793,0.0237243870493498,0.0660272763630207,0.0120055346543455,0.3488990447244005,0.3955762070396094,9.134120781371808e-05,1.0,0.6957688817111589,0.3574483505878097,0.320212576394952,0.9509277142251632,0.0,0.5395037166855594,0.0134264830013828,0.053162224019951,0.8558446328997603,0.0360563285066153,0.0249561547126837,0.1224038342836933,0.0426752498792811,0.0167247899127425,0.2040017838837595,0.4879716162513102,0.0984417261883691,O=C1C=CC(=O)N1c1ccccc1Cl,2,2.601257476,O=C1C=CC(=O)N1c1ccccc1Cl
6500,0.5911629930780753,0.7268322271198894,0.0299926760228824,0.3058722351555621,0.3513687724705467,0.0118621935246749,0.0062826120700968,0.0178387699352134,0.3418236853135492,0.4123599694160263,0.038731355634728,1.0,0.6440923091480238,0.3615845568375429,0.1309515388126043,0.9712857674276808,0.0059863973747327,0.5818870106557813,0.0272121549541135,0.0286317194552897,0.858616254846955,0.0,0.0301861901297319,0.0156008683182751,,0.0,0.0349011698072298,0.4858763922149938,0.3224919911834241,CCCCCN(N=O)C(N)=O,2,2.453725028,CCCCCN(N=O)C(N)=O
5217,0.4426619067900748,0.7083768554152199,0.0368415843544013,0.3216371836427062,0.3937831783742761,0.0724315705674597,0.0085818697613355,0.0491705551148871,0.3472569022695899,0.435020237305921,9.134120781371808e-05,1.0,0.5947473808084303,0.3593520825784924,0.1764063081929579,0.9601313354639645,0.0118500928581839,0.4170373703477392,0.0334261238124315,0.053162224019951,0.8566002338974928,0.0,0.0358122541255105,0.047215343115433,0.0048356959214902,0.0,0.0348634034735222,0.4878636053066113,0.0,O=C(O)/C=C/C(=O)OCCOCCO,2,1.858,O=C(O)C=CC(=O)OCCOCCO
2358,0.9965231656949104,0.9361512333312296,0.011662938696332,0.275393989906116,0.4562829843201583,0.056940649247428,0.0660273652163448,0.0052246875684245,0.3530994470615375,0.4652535947802934,0.009205005846731,1.0,0.7147265955670349,0.3572587855419727,0.3024178873690737,0.9499307639220352,0.0116527067245972,0.4141142696058805,0.0105817065067078,0.0265388823119662,0.996617191964233,0.0257084389873096,0.0354544970196518,0.1638784319946681,0.0491289163391381,0.0112819549522427,0.2040017862235332,0.4131884860445288,0.0,Oc1cccc(Oc2ccc(C(F)(F)F)cc2Cl)c1,2,2.062434562,Oc1cccc(Oc2ccc(C(F)(F)F)cc2Cl)c1
10076,0.5749348626155715,0.7458641230998097,0.0289198123478295,0.2562892566963805,0.3880688924490996,0.0379022711918217,0.1355730260676066,0.0392840386606133,0.3528062504666597,0.3499171786729088,0.0477281652482519,1.0,0.657557471168789,0.3604188832687195,0.1561426289501434,0.8507624192626965,0.0181761272900659,0.515271721622919,0.0401752842082577,0.0258894014028364,0.7166587431174269,0.0182534351379825,0.0295494946732515,,0.1206974001869901,0.0054076901935295,0.1744982658474067,0.4882058635149509,0.0949009321345053,CC1N=C(S)C(C(O)O)C(O)C1C,3,1.409254536,CC1N=C(S)C(C(O)O)C(O)C1C
5040,0.5957394149216892,0.9361834063484528,0.0238088639917654,0.1191740849860455,0.4454967472500962,0.0,0.1356642044394371,0.0277040499915701,0.3490479009219839,0.4480388036473142,0.06677327590623,1.0,0.635420074688229,0.3596164950381473,0.167171308499839,0.8490503903378704,0.0,0.520875900534579,0.0306891040031608,0.0508766358350572,0.8556892859731086,0.0142330332716634,0.0397135670262698,0.0210798956867775,0.0311069871115477,0.0024334605870882,0.1745026085272006,0.4880197354216408,0.287348620410998,CSc1nnc(C(C)(C)C)c(=O)n1/N=C/C(C)C,3,1.428759858,CSc1nnc(C(C)(C)C)c(=O)n1N=CC(C)C
9818,0.581575935402977,0.7400291290737504,0.020732793602407,0.1184229389158861,0.4739599915166946,0.0239002950862021,0.1356454648153484,0.0108549505549534,0.3473316217052908,0.4282739244699525,0.0270061070720892,1.0,0.6999112630360383,0.3574325838954147,0.261475820076423,0.849322696599924,0.0048868076169572,0.4117898005391521,0.0278982058511879,0.0744943156421498,0.9952013103377348,0.023850946298045,0.0374891125726296,0.1890536219246884,0.0427692057931648,0.0112819549522427,0.2040017888869738,0.4852873686291896,0.0600542866290254,CCCSc1cc(Oc2ccc([N+](=O)[O-])cc2)ccc1Cl,2,2.457199742,CCCSc1cc(Oc2ccc([N+](=O)[O-])cc2)ccc1Cl
10941,0.5769655350831744,0.5094703587036159,0.0130723094281359,0.3215296279768754,0.2654883583347613,0.011719501361781,0.0051995093940373,0.0134201716986649,0.3252538853667625,0.3096697453956338,0.0197823962175663,1.0,0.5811395614472971,0.3622853115155232,0.1366835041471545,0.97554684495775,0.0,0.4939401951776428,0.0118604191735062,0.0289035036829259,0.8532390737461353,0.0,0.0119917300313616,,,0.0,0.0347525392305218,0.4882404241474738,0.151945344251301,CCOCCC#N,2,1.4910682709999998,CCOCCC#N
1230,0.5741376124783797,0.9379812001867388,0.0092915536728755,0.245590878944579,0.4630787567969778,0.0126340903972739,0.0114346792679181,0.0300259220425637,0.3545115118578812,0.3345846971186528,0.0738437686300031,1.0,0.491265019700595,0.3568929112790465,0.1671470666606193,0.9482896948044354,0.0,0.535698430762909,0.0084301646881341,0.0501208538930757,0.7123105175925164,0.0548624779768068,0.0130937367073248,0.2452570764521492,0.0628104440521866,0.0354681610608245,0.0347354123914668,0.4883121153719061,0.0712145791111747,CN1CCC23CCCCC2C1Cc1ccc(O)cc13,1,3.234478475,CN1CCC23CCCCC2C1Cc1ccc(O)cc13
113,0.4395823085442536,0.7042495521612465,0.016017735901344,0.278803129232156,0.2924617834393019,0.0252681807945478,0.00704021955895,0.0237443960008886,0.3524258177424204,0.2418660725917918,0.0292568759261472,1.0,0.4834678753255075,0.3608885357406803,0.0910319000786499,0.9678305489131774,0.0,0.6959477333373336,0.0145327849715342,0.0578070073658518,0.7111668540874282,0.0,0.0112888178719993,0.0365114503477506,,0.0,0.034744501343548,0.4882608549198948,0.0,CC(CCO)CCO,3,1.2123111009999998,CC(CCO)CCO
12802,0.5753267750020121,0.7069455370200157,0.0197430669649042,0.119203781127075,0.204328640270571,0.0,0.1356641145888496,0.0116103407673599,0.3472448454013676,0.2953833553313564,9.134120781371808e-05,1.0,0.6569332617202627,0.3665164819644544,0.1546001125630462,0.8490466248188152,0.0,0.6646618244636879,0.0270002334728183,0.0,0.5991290047300077,0.0,0.0169667960104983,,,0.0,0.1745026026765218,0.5353467251199018,0.4144123793048401,CSC(=N)N,2,2.051880562,CSC(=N)N
12854,0.573405853423844,0.7399168867607434,0.0242562204319167,0.3385561289540322,0.340247671519961,0.011719501361781,0.0107036160274049,0.0072497633910528,0.3526571585460321,0.3601424401021967,9.134120781371808e-05,1.0,0.6150712501917793,0.3574051163695009,0.1757337685530597,0.9508848779965664,0.0,0.3779741469593959,0.0220075070490831,0.024880933399369,0.8535887688758815,0.0161929921688284,0.0179111444786976,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.034757165154278,0.4882212124411078,0.2195105783324893,COc1ccc(N)cc1N,1,2.477655926,COc1ccc(N)cc1N
7244,0.5747361310457693,0.7608971060808482,0.0165521882855955,0.3010684519834914,0.4071242408801288,0.0,0.0117153311699217,0.0051008047451051,0.354820282583112,0.3453642045972496,0.0379892600421372,1.0,0.5049650571239144,0.3566104004972064,0.1963771926343359,0.9469825110438772,0.0,0.5627832976898881,0.0150176900558538,0.0974881333274297,0.6126799640693942,0.0569761852590739,0.0128175537853852,0.1844069929964872,0.0746524587900865,0.0363124895856699,0.0175692929437865,0.5354173646520423,0.1723333211950115,Nc1ccc2c3c([nH]c2c1)CCCC3,1,2.807716937,Nc1ccc2c3c([nH]c2c1)CCCC3
9772,0.5741045027783456,0.935645377857123,0.02182149290366,0.2576401273978578,0.3582530232475697,0.0118621935246749,0.0077483079845257,0.0117585555306591,0.3473377507897409,0.3916838012548914,0.065853480106604,1.0,0.5539551042093449,0.3608635962896772,0.1196432256528296,0.967848802665386,0.0,0.5830318562553176,0.0197984949982938,0.0242314524902392,0.855644173994677,0.0177511546335209,0.0177700114079857,0.0191759702074831,,0.0328416533618636,0.0348052353804517,0.4880204084694324,0.2076931597200769,CCC1(NC(N)=O)CCCC1,2,2.216038048,CCC1(NC(N)=O)CCCC1
7626,0.442796142560135,0.937419595076986,0.0264296601278726,0.0312690399193434,0.465869615291918,0.0467002825827683,0.1357456602254942,0.016634726728083,0.3494387257133813,0.5309682880971311,0.1429506324291177,0.8055056171126745,0.5127596318723286,0.3609208608734817,0.1077814849251075,0.8696080826920504,0.007764696462892,0.5765705787500293,0.0275030980047053,0.0,0.854163814616719,0.0,0.03015560030356,,,0.0,0.1650846298899838,0.4881066745668515,0.0,CCCCCCCCCCCCCCCCOP(=O)(O)O,2,2.20740006,CCCCCCCCCCCCCCCCOP(=O)(O)O
12996,0.5788509710199305,0.94142757323487,0.1273184346483501,0.0320192726506628,0.6719688905204636,0.1147173788776183,0.1359587298440303,0.1303430414881694,0.3449566427629502,0.4610739154690385,0.0145387629168595,1.0,0.7151287964141516,0.356842602006885,0.230458803314784,0.8461013239668987,0.0298045866342459,0.5103351147331039,0.1215351735780606,0.2140506114186351,0.8553560796136257,0.0594150811985031,0.1550246571907581,0.0,0.1972724565194569,0.0293014642453304,0.1745611153767569,0.4878236837962075,0.2472750005068485,O=S(=O)(O)c1cc(Nc2nc(Nc3ccccc3)nc(N(CCO)CCO)n2)ccc1/C=C/c1ccc(Nc2nc(Nc3ccccc3)nc(N(CCO)CCO)n2)cc1S(=O)(=O)O,3,2.263399331,O=S(=O)(O)c1cc(Nc2nc(Nc3ccccc3)nc(N(CCO)CCO)n2)ccc1C=Cc1ccc(Nc2nc(Nc3ccccc3)nc(N(CCO)CCO)n2)cc1S(=O)(=O)O
4552,0.5735993023275128,0.7455806218750002,0.0164255032759951,0.2758228851491019,0.4735913981893692,0.0243535917590549,0.0110441698482817,0.0307974968693874,0.3529464037504382,0.3395651113993365,0.0945514674186165,1.0,0.5007634289125196,0.3571929511859602,0.1405289745217875,0.9497457297476218,0.0060587090966886,0.3833296799458758,0.0149027495914225,0.0550633054280542,0.8536012012789556,0.0145902112202397,0.0190500240690124,0.2025763534129276,0.0450107304231596,0.0282603357094624,0.0347572497961328,0.4882128368070969,0.0576612307233936,CC(C)NCC(O)COc1ccccc1C1CCCCC1,2,2.197369979,CC(C)NCC(O)COc1ccccc1C1CCCCC1
10957,0.5740561671951456,0.7648766961658109,0.0301154021259328,0.2184539164224618,0.4952269662723256,0.0597974801701858,0.420112649357921,0.0433744495350977,0.3468476543344502,0.4304848746696048,0.0397479994135888,1.0,0.7093227180840783,0.3574366062956997,0.2656687180388465,0.8652749399457401,0.0119837555257806,0.385886826886314,0.0273235035290314,0.0745400680076746,0.8558905966083179,0.0170854433834619,0.0549937220194178,0.1178016095420207,0.1183296836113093,0.0039269801364354,0.9999738169946611,0.4879056078648989,0.055805268098106,CCN(C(C)=O)c1c(I)cc(I)c(OCCOC(C)C(=O)O)c1I,2,2.6239099230000003,CCN(C(C)=O)c1c(I)cc(I)c(OCCOC(C)C(=O)O)c1I
1310,0.4397626141481139,0.937930911345348,0.00365407074566,0.0145733743061072,0.4443058029110611,0.0111922302880862,0.1437325503572201,0.0129703562241715,0.3514408728711509,0.3158480273347688,0.0663882170915945,0.920963944305752,0.57325882093506,0.3571374988128923,0.1764532609053371,0.8231146038964002,0.0054260711863822,0.5215119872143947,0.0274528115515166,0.0772769142499285,0.8531461133734136,0.0088432731222457,0.0263861477373839,0.0732014124079753,0.0048356959214902,0.0060459814369954,0.1749161052716936,0.4882764037812563,0.0,CCOP(=S)(CC)Sc1ccc(C(C)(C)C)cc1,1,3.331427297,CCOP(=S)(CC)Sc1ccc(C(C)(C)C)cc1
1039,0.5747250744406058,0.7438235970408733,0.0103050337496783,0.2980377586123967,0.3614837019612164,0.0109284999221816,0.0660272132074165,0.0051008047451051,0.3544958691563604,0.3895930533037068,0.0103079165089854,1.0,0.6871503202913599,0.357387797975693,0.2927316593753938,0.9506047162666376,0.0,0.3912677620349274,0.0093496884035846,0.0522624690417084,0.8557361876197207,0.0383171819804594,0.0192937407593704,0.0832281087273516,0.0406773778846502,0.0159389757477982,0.2040017826649641,0.4880125995286056,0.1148332675020716,Cc1nc2cc(Cl)ccc2o1,2,2.224261058,Cc1nc2cc(Cl)ccc2o1
12612,0.5959493827588627,0.7524359772969609,0.021481026940359,0.3320097235036791,0.5390940044292549,0.0,0.0114257092937264,0.0414517358302034,0.3489881004673073,0.461767978758171,0.0409576424125007,1.0,0.5528777092730363,0.3570143662866711,0.1835065722103889,0.9489955969868716,0.0,0.4717023756785025,0.0194895925001346,0.243798095216594,0.8557098345219445,0.0323262620440391,0.0407510527593918,0.2785921562343786,0.095010249738258,0.0145254234610793,0.0348056256602108,0.4880186028894031,0.2187677559341333,CCN(CC)c1ccc(-c2nc(=O)n(C)nc2-c2ccc(N(CC)CC)cc2)cc1,2,2.795126766,CCN(CC)c1ccc(-c2nc(=O)n(C)nc2-c2ccc(N(CC)CC)cc2)cc1
7027,0.4440543901389049,0.9375354208949176,0.0489558383974346,0.2638102515690638,0.5821102747835729,0.1177657822693858,0.0116508494476518,0.0512910648771007,0.3467673001366581,0.5488697173800315,0.0489479309358998,1.0,0.562742008910452,0.3568695560727729,0.2091091512963808,0.9481790903006868,0.0294443888715497,0.4177918475801491,0.0444173057236759,0.0724512249752118,0.8583436697347968,0.0176865462444915,0.0630098117627754,0.2587900976250491,0.0825082670943727,0.012091962873991,0.0349293870464319,0.4877630742405546,0.0,C=C(C)C(=O)OCCOC(=O)Oc1ccc(C(C)(C)c2ccc(OC(=O)OCCOC(=O)C(=C)C)cc2)cc1,2,2.188779879,C=C(C)C(=O)OCCOC(=O)Oc1ccc(C(C)(C)c2ccc(OC(=O)OCCOC(=O)C(=C)C)cc2)cc1
8847,0.4423341904423459,0.7521012564515288,0.0344385280785447,0.3009054094330966,0.4618058250550791,0.0614839660782777,0.0109520124903625,0.0282619914276474,0.3491177252278896,0.4391291149212274,0.0671547947604707,1.0,0.5395884451871734,0.3572264726105661,0.1632085312893313,0.9497955381783608,0.0230456942667448,0.4146160101884708,0.03124584687775,0.0,0.8565252550687872,0.0174717961865183,0.030017062191748,0.1185082510997948,0.0737783374074686,0.0045344860777466,0.0348449814772664,0.4879262880256398,0.0,CCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1,2,2.100130649,CCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1
12629,0.5761083417315935,0.9363820555875138,0.0249609057978186,0.1159663822658243,0.4350492852755503,0.0238309007783555,0.1357760998212703,0.0337748245443435,0.3489922693675527,0.481881664323629,0.056877546787736,1.0,0.7050128407278646,0.3612105267934696,0.1867832706143811,0.8479607554294045,0.006048062309157,0.5308912371524732,0.0408218243206838,0.0572634389105794,0.8568400695328268,0.0383639224557513,0.0451266655881623,,0.0252452654658065,0.1181226582057636,0.1745148576468179,0.4876758123238929,0.2144072316012779,CNC(=O)ON=C1SC(=NC(C)C)SC1(C)C,0,4.490572352,CNC(=O)ON=C1SC(=NC(C)C)SC1(C)C
1346,0.5736089900579022,0.7659828335987107,0.0447079316692729,0.2848559089008245,0.5258764172693198,0.0725742627303536,0.066027576374929,0.0407048569881164,0.3472088568761736,0.4403563024669014,0.0471790688757121,1.0,0.6529461333591381,0.3568733506411942,0.251019309676061,0.9480166500060928,0.0354761102243554,0.4164908731045534,0.0405632082757134,0.0781518704445448,0.8566877743937107,0.0371520933659733,0.0484343698478735,0.2308234162712691,0.2431916389678211,0.0154427642345117,0.204001789511203,0.48786360717474,0.0451807848905784,CC1Cc2c(Cl)cc(C(=O)NC(Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1,0,4.275366207,CC1Cc2c(Cl)cc(C(=O)NC(Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1
3155,0.4541041547164874,0.727210704463785,0.0208238484530572,0.2899254754317433,0.3668589356778701,0.0479091249238263,0.0067281103808775,0.012131138249959,0.3488637196884473,0.4359025215540534,0.0409576424125007,1.0,0.5531765686800466,0.3612428557193486,0.1431190509625305,0.969363266033858,0.0118500928581839,0.5383681712769804,0.0188933388408972,0.0,0.8676762930243354,0.0,0.0244604684354976,,0.0349164124699611,0.0,0.0356059485795261,0.4829823866799981,0.0,CC(C)C(=O)OOC(=O)C(C)C,2,1.801547588,CC(C)C(=O)OOC(=O)C(C)C
10427,0.5882338998270769,0.7464724498115436,0.0392644351630079,0.2821258203342946,0.5378995839507116,0.0599401723330797,0.0109715824343453,0.0716252098522706,0.3472277907685555,0.4268473392489126,0.0939005767023859,1.0,0.5987243094379544,0.3572466410346029,0.1730109499973328,0.9500473385537423,0.0239161789158849,0.4114419365836355,0.0356243601946803,0.0572634389105794,0.8566583073319444,0.0209347196728729,0.0515505778472117,0.2772025811893935,0.0889407804949313,0.0158670397293164,0.0348633643524544,0.4878636102374233,0.1372822330765554,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O,2,1.921692717,CCOC(=O)C(CCc1ccccc1)NC1CCCN2CCCC(C(=O)O)N2C1=O
2501,0.4428356797544959,0.7685125689840483,0.0423405055523664,0.2825184659986612,0.5346995482567497,0.0580727851280932,0.0120808837971914,0.0179377671254238,0.3488593592749919,0.4613642813260282,0.0190403006249754,1.0,0.5661172897800667,0.3565200912755148,0.2726479879355502,0.9462098017934478,0.0284783723868508,0.3696761072807317,0.0384152583466532,0.0,0.8568601385137654,0.0493481475151012,0.0439078788182817,0.3251605211403889,0.2887777645198696,0.01807512301282,0.0348750766468359,0.4878787680110078,0.0,CCOC(=O)C(c1coc2ccccc2c1=O)c1c(O)oc2ccccc2c1=O,1,3.293,CCOC(=O)C(c1coc2ccccc2c1=O)c1c(O)oc2ccccc2c1=O
12874,0.9965222109453328,0.9361355368172438,0.0147667214315406,0.2761285787152265,0.2713724998723041,0.0570833414103219,0.0037754234399156,0.0175024967601986,0.3472372716914613,0.56700367471709,0.009205005846731,1.0,0.7425946252695479,0.3638073860949934,0.2810487191443766,0.9813108344522322,0.0120555513556276,0.6032552823440083,0.013397747885275,0.0,0.996615792880931,0.0,0.0275574343173061,,,0.0,0.0608762752266046,0.4131887143822119,0.0,O=C(O)C(F)(F)F,1,2.755958659,O=C(O)C(F)(F)F
11787,0.4414131156848639,0.9579141503962916,0.0147667214315406,0.2378002618581358,0.4879301783496206,0.0244962839219488,0.009746146011027,0.0167329018434002,0.3491050252189087,0.2957127302229949,0.1242762211982258,1.0,0.4497614344806672,0.3588684516068436,0.1371214646665079,0.9579591231470234,0.0055595223406923,0.520276602854663,0.013397747885275,0.0561790697707233,0.8556377436685516,0.1010481727631704,0.0116558121567633,0.2191548819679177,0.056942298091203,0.0906678572055216,0.0348063299284179,0.488012608492796,0.0,CC12CCC(=O)CC1CCC1C2CCC2(C)C1CCC2(C)O,2,2.0064289580000003,CC12CCC(=O)CC1CCC1C2CCC2(C)C1CCC2(C)O
9707,0.5735992555059128,0.7481086491581587,0.0151744888061917,0.278908525749582,0.48315938892811,0.0235816948864559,0.0112272343454441,0.0253111722110911,0.3491759441180765,0.3701800553506294,0.0286976568648714,1.0,0.5290631373245671,0.3572181470212425,0.2030767068999568,0.9498311557196772,0.0,0.381903157131192,0.0137677125051633,0.0550633054280542,0.8556593603469693,0.0309989940161199,0.0194857759096614,0.2316241708388005,0.0724797404081113,0.0175617655350718,0.0348068270001973,0.4880103972895391,0.0572133499250007,CC(Cc1ccccc1)NCC1COc2ccccc2C1=O,2,2.771414022,CC(Cc1ccccc1)NCC1COc2ccccc2C1=O
762,0.5740656651016247,0.9402762888879748,0.0356222411369979,0.260456186743272,0.558740185514235,0.0708877768222617,0.0119931456904623,0.0240740974869918,0.3468283144509826,0.4052088903410905,0.038731355634728,1.0,0.583110057695807,0.3566712323754759,0.2569432428499618,0.94721342280554,0.0289516973737221,0.4424462881874923,0.0323198218422801,0.1152077539331016,0.857125133804909,0.0787340344825589,0.0435658808181554,0.4002087155972363,0.1518124659199789,0.0367718574491313,0.0348710234905447,0.4878634762594954,0.0421176598715468,CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)C(=O)N(C(C)=O)c3ccccc32)cc1,1,2.947879552,CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)C(=O)N(C(C)=O)c3ccccc32)cc1
5185,0.4431149915568697,0.937863259337554,0.0281319899443773,0.0307407948109842,0.4611866954354253,0.0684527993982385,0.1357305160643735,0.0204712327811161,0.3490930618982728,0.5697051042925274,0.0200569444038362,0.833206731926634,0.6282045203984944,0.3572750604001176,0.2018877946126138,0.8698209382950087,0.0136897428919839,0.4196209230572416,0.0290476104955011,0.0622072743309023,0.8566460821863835,0.0063445084526332,0.0443622440794065,0.0894289432179425,0.0140064392381388,0.0069812980203296,0.1650821915123849,0.4878795802377145,0.0,COP(=O)(OC)O/C(C)=C/C(=O)OCc1ccccc1,1,3.729,COP(=O)(OC)OC(C)=CC(=O)OCc1ccccc1
2111,0.5754956712219201,0.9412043018312436,0.0311803479878857,0.0315777726832844,0.4646139306439172,0.0334606129678493,0.1359127469652037,0.0259289454795671,0.3468828685771946,0.4320516249878555,0.0636027112525461,1.0,0.7204106942095827,0.3574705826385598,0.2140707703099557,0.8463991659369833,0.0159260073335133,0.5546825954742048,0.0312997252204521,0.0219728006738215,0.8550215976169575,0.0173335194416442,0.0439000165939809,0.1285784832823843,0.0215683802248714,0.0282603357094624,0.2040017886274648,0.4879751141326758,0.1248395297361937,O=S(=O)(N/C(O)=N/C1CCCCC1)c1ccc(Cl)cc1,2,2.317529038,O=S(=O)(NC(O)=NC1CCCCC1)c1ccc(Cl)cc1
3874,0.574045765259869,0.9410871847517152,0.0264613313802727,0.1180071129308427,0.5607809216545872,0.0480779788084048,0.1356452639435195,0.0658781631742472,0.3418077820808079,0.4051017383099696,0.1267770561622683,1.0,0.5285071321656858,0.3586464666117408,0.1418021296026827,0.8493943098942828,0.0228671012457831,0.4135625350420951,0.0330956699771914,0.1551565286582482,0.8566071439692119,0.0552567511510506,0.0380474093223023,0.2233674155731563,0.1042965949085231,0.0435118134296321,0.1745017034123903,0.4879103073773988,0.0387204512356726,C=CC1(C)CC(OC(=O)CSCCN(CC)CC)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O,2,2.345205764,C=CC1(C)CC(OC(=O)CSCCN(CC)CC)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O
7235,0.4426001136363573,0.7087126699882945,0.0208238484530572,0.2908824487407901,0.3943848581578325,0.0471633897729119,0.0660641121355599,0.0373767495696826,0.3488618871827328,0.4335414224143609,9.134120781371808e-05,1.0,0.6952559932403728,0.3593533050258074,0.2335038329761622,0.960141176522043,0.0118500928581839,0.414768804002658,0.0188933388408972,0.053162224019951,0.8568335107651265,0.0,0.0359163874883718,0.0580784370537536,0.0048356959214902,0.0,0.2040105720934718,0.487863522712688,0.0,O=C(C=CC(=O)OCCCl)OCCCl,1,3.530884819,O=C(C=CC(=O)OCCCl)OCCCl
11469,0.5815748131514751,0.729584568835532,0.0170787228567469,0.2981342459147316,0.339655642293069,0.012180793724421,0.0660271687889693,0.0050394769050991,0.3473602658162273,0.4226007890823471,9.134120781371808e-05,1.0,0.7736091125399716,0.3574490720873358,0.315292398489676,0.950930876756744,0.0048868076169572,0.5244182949106063,0.0154954113611465,0.075050565297754,0.9952007111414046,0.0115556796277628,0.0238312395945881,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.2040017823580039,0.4852884871411995,0.1256455591238403,O=[N+]([O-])c1ccc(Cl)cc1,2,2.47810366,O=[N+]([O-])c1ccc(Cl)cc1
3957,0.4435194527992996,0.7439521940673703,0.0199687246382549,0.1126495539282134,0.3614837019612164,0.0235625903194555,0.1358737372039076,0.0052246875684245,0.3490574484295037,0.4902110702324013,9.134120781371808e-05,1.0,0.680567553893885,0.3574249844728041,0.3356274836627245,0.8449704540865105,0.0,0.4200602549260331,0.0282609866920493,0.0265388823119662,0.8580067925502168,0.0383171819804594,0.0251653414585484,0.0832281087273516,0.0406773778846502,0.0264974826291057,0.174512551258955,0.4877738697633991,0.0,O=c1oc2cc(O)ccc2s1,2,2.424352562,O=c1oc2cc(O)ccc2s1
6399,0.5749872425029892,0.7432162584245541,0.0279261268037767,0.2928820744896921,0.5127963563944764,0.047020697610018,0.0660275132926233,0.0290225219375089,0.3491076853224362,0.4465567821070452,0.0295314241124171,1.0,0.662749665205455,0.3573540672513508,0.2528354825133777,0.9506502761037318,0.0119837555257806,0.3946252107568325,0.0253371886280777,0.0219728006738215,0.8565745353777724,0.0374905603607981,0.045419164884113,0.2276201400002837,0.0864238524562279,0.0144235390613911,0.2040017886324055,0.4879281676320882,0.0997053633516903,CCOC(=O)C(C)Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1,2,2.498867747,CCOC(=O)C(C)Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1
10489,0.44225431309539,0.736754329941622,0.0147667214315406,0.2813697007124551,0.4656002268801118,0.0244962839219488,0.0118327816558719,0.0112589689847476,0.3473516476711111,0.404708633303635,0.0285147803335563,1.0,0.4850929061857836,0.3566190985759994,0.2173022086130476,0.9469763396814262,0.0117990747112911,0.5806879425303979,0.013397747885275,0.0,0.8556561286008696,0.0136396140627531,0.0113756085118136,0.2402777123005133,0.0556857392195269,0.0130272794573251,0.0348385903922874,0.487952903453234,0.0,C/C=C/CC(C(=O)O)c1ccc(-c2ccccc2)cc1,2,2.425,CC=CCC(C(=O)O)c1ccc(-c2ccccc2)cc1
9057,0.4422906882217068,0.7070405598544294,0.0184207921772006,0.2889382164687997,0.2919750110318114,0.0362157852837298,0.0053083377625638,0.0241081754330358,0.3473065618579105,0.3919964391635118,0.0295314241124171,1.0,0.5515058630102694,0.3624458298032585,0.1274045559171363,0.975258001036076,0.0060587090966886,0.4132277125612527,0.0167130619062157,0.0302896683678868,0.8565171527977276,0.0,0.0175356716745693,0.0182557251738753,0.0048356959214902,0.0,0.0348409358245043,0.4879417704430082,0.0,CC(=O)OCC(C)O,3,1.072324129,CC(=O)OCC(C)O
3035,0.9956564614499006,0.9409880120210368,0.0256735089768205,0.0309206307737524,0.4934571033388587,0.0316888750666997,0.1359828643467258,0.0298210389850308,0.3457558996744326,0.4358092426472931,0.0077001108769722,1.0,0.797264982799843,0.3572527803218849,0.2993207852630694,0.8448139978025305,0.0155384053361605,0.5208504455463314,0.0263034069072035,0.0736790200599258,0.9951928010033568,0.0573182144706129,0.051423336772998,0.2004675766923007,0.0603441599765827,0.0229196207957074,0.204001789902478,0.413259544937811,0.1746905755598025,CS(=O)(=O)c1nc(-c2ccc(F)cc2)n(-c2ccc(Cl)cc2)n1,1,3.1660722480000003,CS(=O)(=O)c1nc(-c2ccc(F)cc2)n(-c2ccc(Cl)cc2)n1
3700,0.5753537239118371,0.9412051870793278,0.0387854074704566,0.0315779116103427,0.4758909452116256,0.0208265225705754,0.1359127448457481,0.0186484591162841,0.3469037001064407,0.4279459614961144,0.0073150520623366,1.0,0.7101966155720483,0.3573566276411882,0.2702289744015276,0.8463990814057515,0.0099489743934044,0.5254532040233045,0.0381997449758445,0.024880933399369,0.8550221363134216,0.0340385668127617,0.0453650758378563,0.1643054372144436,0.0377642063739026,0.0152335469831393,0.174549958559334,0.4879905292844022,0.2358121507622803,Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1,2,2.3207656130000003,Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1
8051,0.5747394925665372,0.7298654318807412,0.0299412102377323,0.3359204796731817,0.3984511037534651,0.0483271847003044,0.0109052921028771,0.0239092467439402,0.3472827839998456,0.4434598130769704,9.134120781371808e-05,1.0,0.6604829943919595,0.3572658238585028,0.2318757786159702,0.950122541305863,0.0183463237764444,0.5633845567673159,0.0271654603904383,0.024338748829441,0.8558702546372893,0.0051802694592421,0.0302440793654753,0.0786694010236336,0.0160333704833553,0.0069812980203296,0.0348474581069644,0.4877126702017529,0.0885694871092147,O=C(O)CONC(=O)c1ccccc1,2,1.892481954,O=C(O)CONC(=O)c1ccccc1
1824,0.4399789556918507,0.7051137467613424,0.011662938696332,0.2761127925487277,0.3333608586297159,0.0243535917590549,0.007047607568598,0.0252610819904528,0.3524253828718677,0.2853658028572027,0.0394734512273189,1.0,0.4668856631917988,0.360889572207928,0.0918327985214246,0.9678396103032426,0.0,0.4966592604580115,0.0105817065067078,0.0289035036829259,0.8532392917685959,0.0,0.0121734999920014,0.0392661070671372,,0.0,0.034757116258761,0.4882129221521655,0.0,CCC(CC)COCCO,2,1.884003113,CCC(CC)COCCO
6356,0.4395908242298372,0.7143202839410485,0.016017735901344,0.1188753622998878,0.4144234112673308,0.0252681807945478,0.1356457157139974,0.0103867997195363,0.3544952102289387,0.3439794986284355,0.0145387629168595,1.0,0.5900977026984663,0.3574551695388986,0.2693595999682514,0.8492519237908401,0.0,0.6148666689423976,0.023620265440635,0.0428331020364347,0.7123641798537426,0.0250125535704988,0.0185325246080458,0.1595779029699106,0.0222338363809502,0.012091962873991,0.1745016971055377,0.4882607461240764,0.0,Oc1ccc(Sc2ccc(O)cc2)cc1,2,1.812410267,Oc1ccc(Sc2ccc(O)cc2)cc1
3056,0.5742295646035183,0.7399530208028756,0.0049367564678635,0.3193093820597705,0.4562772980352185,0.011719501361781,0.0113729339732291,0.032559387698256,0.3530545376732104,0.3339856897544883,0.0095658209163945,1.0,0.4983222725072073,0.3570358069916127,0.1826121269545204,0.9489955646356092,0.0,0.3816171653481663,0.0044790862233077,0.0567212543406513,0.8536010068470571,0.0167050473711174,0.0133588472370972,0.1725389215533387,0.0239506741958061,0.0130272794573251,0.0347526390009269,0.488240292635928,0.0655124734992875,CN(C)CCOc1ccccc1Cc1ccccc1,2,2.261026535,CN(C)CCOc1ccccc1Cc1ccccc1
7128,0.5958567413338811,0.9378581874494496,0.021120766444308,0.0157237144199481,0.4229699580189138,0.0223844605761725,0.1437061439913629,0.0243238970784138,0.3490367868676128,0.4143896807930314,0.0189796279534125,0.8933672028845419,0.8065202250832839,0.3589596952899644,0.2238243730345318,0.8235012003709165,0.0056513233957859,0.4895616898805667,0.043300228084984,0.0887461566428685,0.8557072367962332,0.0161929921688284,0.051874774239126,0.0456037057445697,0.0048356959214902,0.0036275888621972,0.1749161523576625,0.4879999729040654,0.1643673422211387,COP(=S)(OC)SCn1nc(C)ccc1=O,0,4.5056320880000005,COP(=S)(OC)SCn1nc(C)ccc1=O
8082,0.9967100095528252,0.967004960800551,0.0208238484530572,0.2429524400205248,0.4528076213875255,0.112337504749658,0.0063350516340833,0.0434497229408656,0.3488877423168079,0.568558449656984,0.0467421096113909,1.0,0.7474258188304983,0.3615352186911059,0.2138837647213378,0.970709627019264,0.042601735942828,0.4157226735394106,0.0188933388408972,0.0,0.9965734768515586,0.0,0.0582454905847876,0.0149057371868254,0.0036267719411177,0.0,0.0608891398321202,0.4131174475431415,0.0,CCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)OCC,3,1.596469537,CCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)OCC
2073,0.995656191103427,0.7470841431896645,0.0103010748431283,0.2927991063928921,0.4267992270070315,0.0108623524961243,0.066085629613371,6.257541731269304e-05,0.3543467891042562,0.3524485744412962,9.134120781371808e-05,1.0,0.6660254200971969,0.3566813462473363,0.3148856721432916,0.9472099458613789,0.0,0.6042478644341485,0.0093460965140712,0.0492196822288101,0.9951921277220344,0.0308336656798019,0.0234460589013222,0.1936923557509169,0.0841173820100242,0.0104719470304945,0.2040106031262128,0.4132596752680489,0.0693613920834439,Nc1ccc(F)cc1-c1ccc(Cl)c(Cl)c1,2,1.968930859,Nc1ccc(F)cc1-c1ccc(Cl)c(Cl)c1
5187,0.1346436980994754,0.725912879408718,0.0,0.2648903224510947,0.3250882525952105,0.0,0.0098490212330963,6.257541731269304e-05,0.6275518705334543,0.2550981872769618,0.0285147803335563,1.0,0.3839263861580276,0.358797106246964,0.1624618733913121,0.9576306050494096,0.0,0.6430339012255155,0.0,0.0,0.460054093109438,0.0259013472962105,0.0,0.1039524686523346,0.0145070877644708,0.036275888621973,0.0024359291872917,0.7882959411914023,0.0,C1=CCC2CC=CC2C1,2,1.54,C1=CCC2CC=CC2C1
2956,0.4414279981253433,0.5017655201571292,0.0104119242265286,0.3434414342763925,0.2013510263114029,0.0235816948864559,0.0036841436610178,0.0202831471652207,0.3417829198370827,0.3585099091210061,9.134120781371808e-05,1.0,0.5593394369276623,0.3638986860310849,0.1303713858964276,0.9818465070185608,0.0,0.4970570682606735,0.0094466694204486,0.0311036371654511,0.8546328371274747,0.0,0.0116230993107837,,,0.0,0.0348072378509509,0.4880082012606567,0.0,COCC=O,2,1.50233919,COCC=O
9033,0.3450212262480432,0.7514014919336917,0.0,0.2896434674467781,0.3211559023684959,0.0,0.0661327500830996,6.257541731269304e-05,0.3542930050792212,0.3409882747141098,9.134120781371808e-05,1.0,0.5845240895729156,0.3574676868860932,0.4130672573220097,0.9506775398699098,0.0,0.6301709582154142,0.0,0.0,0.6005141356346981,0.0179449798006093,0.0173885955161204,0.0591963696329168,0.0345428495674741,0.0052359735152472,0.2040193937009869,0.7860323344889217,0.0,Clc1cccc(Cl)c1Cl,2,2.147156054,Clc1cccc(Cl)c1Cl
11489,0.4401166158798109,0.7111747479632894,0.00730814149132,0.3221178131742285,0.4240817312551833,0.023439002723562,0.0108907179692732,0.0134201716986649,0.6191157721779498,0.3588898309914957,9.134120781371808e-05,1.0,0.5014019070201389,0.3574630859170606,0.2183878085562343,0.951065756336374,0.0,0.3819606673922746,0.0066306280418814,0.0,0.8537735657725053,0.0126890169052664,0.0134926834450633,0.0978404806800122,0.0029014175528941,0.0139625960406593,0.0347628129426429,0.4881889869556193,0.0,c1ccc(OCCOc2ccccc2)cc1,3,1.534999709,c1ccc(OCCOc2ccccc2)cc1
9949,0.6044460961084315,0.7570597836580311,0.026924523446624,0.3368240143783566,0.4159633531972324,0.0244962839219488,0.0106866366147031,0.0264160477006697,0.3473612467080423,0.4544520595242547,0.0103079165089854,1.0,0.674404516817238,0.3574503878150338,0.2494133214937693,0.9510910129412274,0.0059250464290919,0.5222040459434135,0.0244284405811677,0.0,0.8556598577669664,0.0344430964754214,0.032208817515415,0.0717977459952981,0.0456588129002588,0.0167151403686828,0.0348385861856717,0.4879527737905843,0.2618624354931143,Cc1c(C(=O)O)nnn1-c1ccccc1,2,2.131834582,Cc1c(C(=O)O)nnn1-c1ccccc1
11381,0.5732460350420914,0.7403648935898428,0.0176092163344484,0.2872866995863852,0.4007163738979538,0.023439002723562,0.0109680300687612,0.0205445578745983,0.3524340108700341,0.3564420331588817,0.0286976568648714,1.0,0.5535942112678396,0.357221669457017,0.1532897580197094,0.949852764654446,0.0,0.3739892711438224,0.0159767245559526,0.0264315859727644,0.8537534736264429,0.0126890169052664,0.018246873074872,0.1122425669590692,0.0380193254137702,0.0052359735152472,0.0347668613696004,0.4881715919239836,0.0759643204374306,COc1ccc(OC)c(CC(C)N)c1,1,3.057621623,COc1ccc(OC)c(CC(C)N)c1
1535,0.5741483150770799,0.936384467876775,0.0184524634296007,0.2687138687237808,0.4845212766242116,0.0354438884111308,0.0114007751958871,0.0246666554867382,0.3489027426022294,0.3931805268274274,0.0287893285198262,1.0,0.567840480170806,0.3570108086012046,0.2313558615763153,0.9488408702337848,0.0055595223406923,0.3962151879074711,0.0167417970223235,0.079509350596697,0.8558762052054172,0.0350150244819709,0.0255798981904863,0.1889584133371621,0.0794975898013985,0.0147009118470518,0.0348180640796652,0.4879711634423395,0.060505773846051,CN1C(=O)C(C)(C)Oc2cc(C(=O)c3ccccc3)ccc21,2,1.926251285,CN1C(=O)C(C)(C)Oc2cc(C(=O)c3ccccc3)ccc21
7421,0.5911675618529302,0.9411636501394962,0.0392525584433579,0.0309775849545825,0.4489730375046836,0.0326887160952503,0.1359124355297518,0.0633245232830568,0.3418017399016282,0.4088174676803515,0.0190403006249754,1.0,0.760715009232305,0.3620533276124413,0.1662564437027163,0.8464668412693738,0.0159353717681372,0.5265096847076565,0.0386235879384349,0.1160190120606617,0.8586369888334435,0.0,0.0622200608141636,0.0258710025613917,,0.0,0.204001787408376,0.4858748517740734,0.2618562272407538,CN(C)S(=O)(=O)CCCCNC(=O)N(CCCl)N=O,1,3.100087817,CN(C)S(=O)(=O)CCCCNC(=O)N(CCCl)N=O
11494,0.4422522325040072,0.7082010981726474,0.0147667214315406,0.2851398304520269,0.2680811909648863,0.0244962839219488,0.0069227215429638,0.0112589689847476,0.3473139594224906,0.3937867188217299,0.029998971518738,1.0,0.5193770890361756,0.360972215430376,0.1178059883370762,0.968171665935519,0.0059250464290919,0.5803667161230706,0.013397747885275,0.0280895348853616,0.8556535489048227,0.0,0.0111431844661762,0.0258174941318504,0.0072535438822354,0.0,0.034838526642593,0.4879530864144752,0.0,CC(C)CC(=O)O,2,1.590036781,CC(C)CC(=O)O
5471,0.4429444904181621,0.9378610175325768,0.0286822779548288,0.0307393324737231,0.5069784152549878,0.0800296085971256,0.1357305621272018,0.0601717586833977,0.3515907616527084,0.5250987475669149,0.0875879453628142,0.8341422716824429,0.5432362264943409,0.3619094515466841,0.1150172358001551,0.8698209099400148,0.007764696462892,0.4959217617458193,0.0295468831378746,0.0867105110487778,0.8552028932567658,0.0,0.0534107093404015,,,0.0,0.1650821943823119,0.4880238730117487,0.0,CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC,3,1.881735524,CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC
9311,0.5770310928373046,0.7619284530757001,0.0368297076347512,0.280978222729508,0.4409316370930961,0.0243535917590549,0.0077761356118649,0.0378053947114096,0.3490862062859378,0.4629236049020331,0.0372370417608103,1.0,0.6972328361261015,0.3598681166142699,0.2131964770055639,0.9633859504169872,0.0,0.4989409858631897,0.033415348143891,0.0,0.8556819866795876,0.0621047336948708,0.0463221169144703,0.109852066129092,0.056942298091203,0.0301864768950199,0.0348088530941016,0.4880039747994387,0.3084583489273855,O=c1[nH]cnc2c1ncn2C1CCC(CO)O1,2,1.829268844,O=c1[nH]cnc2c1ncn2C1CCC(CO)O1
11446,0.4400426251993059,0.494889799727604,0.00365407074566,0.469304230739961,0.1572283478293697,0.011719501361781,0.0074206179925272,0.0072497633910528,0.3417001880200047,0.3184439596499225,9.134120781371808e-05,1.0,0.5048191033865701,0.3604081927768859,0.1143505040082547,0.965384192477638,0.0,0.3687200256414554,0.0033153140209407,0.0,0.85334685130188,0.0,0.0059153819088124,,,0.0,0.0347571306465056,0.488221335209794,0.0,C=COC,2,1.073830528,C=COC
11903,0.5752259285967358,0.7525660375782889,0.0644985055127773,0.1140739496550886,0.5204025513616742,0.0727169548932475,0.1358801162273579,0.0617452443570776,0.3468392368119498,0.4418738800247337,0.0264106974155358,1.0,0.7816800668608589,0.358444317394184,0.2711014037118702,0.8451084562788572,0.0412811437807931,0.5291734086945374,0.0777500404087569,0.0487038047960944,0.8561885910189624,0.0988376951698503,0.0747609034577282,0.1622484246441106,0.175193185190105,0.0980915247921845,0.1745175805970027,0.487863693622527,0.1866020056671561,Nc1nc(C(=CCC(=O)O)C(=O)NC2C(=O)N3C(C(=O)O)=CCSC23)cs1,3,1.613242272,Nc1nc(C(=CCC(=O)O)C(=O)NC2C(=O)N3C(C(=O)O)=CCSC23)cs1
8381,0.5740442438636821,0.7372194901649561,0.0080405392030721,0.283391967245946,0.4559011767142641,0.0118621935246749,0.0112090003855664,0.0307100056918795,0.3491306076117496,0.3318969723494607,0.0584224106444807,1.0,0.4838417473894746,0.3570432695233771,0.1530879209388913,0.9490260289870552,0.0,0.5278929757611951,0.0072951276018749,0.0788598696875672,0.8556437989776775,0.0157544502136308,0.0131801797500385,0.167748670147707,0.0391923478606474,0.0232531462657987,0.0348050613690162,0.4880210918593173,0.0722374219365225,CCc1ccc(C(=O)C(C)CN2CCCCC2)cc1,2,2.41309053,CCc1ccc(C(=O)C(C)CN2CCCCC2)cc1
2547,0.4399144446018836,0.7076337222546535,0.00365407074566,0.2808377109528077,0.3601283412543262,0.011719501361781,0.0073095999440283,0.0124033920325368,0.6564850535929169,0.2515917057582454,0.0939010434809805,1.0,0.4381044047802315,0.3620139695539107,0.1178610781917557,0.9731590302651691,0.0,0.4948035017273113,0.0033153140209407,0.0,0.8534765543063986,0.0103605389184842,0.0067557360563964,0.0933149577029018,0.0072535438822354,0.025650926838165,0.0347525927526784,0.4882404427194994,0.0,C1CCC(OC2CCCC2)C1,1,2.548,C1CCC(OC2CCCC2)C1
8553,0.129241279933981,0.7042558544355652,0.0,0.2783353790628781,0.4578227354800657,0.0,0.0085497246298005,6.257541731269304e-05,0.3417726048803003,0.2181622030377435,0.1626416874388703,1.0,0.3578440242395344,0.3595031823758767,0.0947694261449321,0.9610840276947208,0.0,0.6684167071036426,0.0,0.0,0.4336136249299646,0.0,0.0,0.0544649332719006,,0.0,0.0021145780150269,0.7894262941285315,0.0,C=CCCCCCCCCC(C)CCCCCCCC,3,1.600854175,C=CCCCCCCCCC(C)CCCCCCCC
10117,0.5911676161619008,0.9411694217348724,0.0392525584433579,0.0309760022834293,0.4592457674675649,0.0326887160952503,0.1359124380541305,0.0623077436169287,0.3418015229163567,0.4099056551734586,0.029998971518738,1.0,0.7432645355993039,0.3624745241369747,0.1610256863204397,0.8464672608291567,0.0159353717681372,0.528595276236562,0.0386235879384349,0.1116187450956113,0.8586370651563765,0.0,0.0629828701033722,0.0245807982639972,,0.0,0.2040017877870982,0.4858748470408497,0.2533179399318588,CCCN(CC)S(=O)(=O)CCNC(=O)N(CCCl)N=O,1,3.1190208580000003,CCCN(CC)S(=O)(=O)CCNC(=O)N(CCCl)N=O
1399,0.5761883348503976,0.7576748859852266,0.0598032423444644,0.2608318376725904,0.4486109692826174,0.0741180564755516,0.0066496431637109,0.0615275687429008,0.3473008844186661,0.4313864846961157,0.0363019469481683,1.0,0.7124956677165251,0.3610477291254613,0.1939034652007709,0.9689369489620444,0.0426155213239774,0.5182587521543505,0.0542590829906071,0.0,0.8556592816076499,0.066105587804467,0.0556391768235591,0.0606459524893242,0.1196864569740547,0.0298064709029106,0.0348168499306453,0.4879954599897562,0.2068303809147377,NC(=O)c1ncn(C2OC(CO)C(O)C2O)c1O,2,1.959277688,NC(=O)c1ncn(C2OC(CO)C(O)C2O)c1O
5892,0.5956308817728193,0.711622385820905,0.010206061085928,0.2983915733949115,0.2987411711330998,0.0,0.0660657514833993,0.0103709377474063,0.3544878623437216,0.3464856040932114,9.134120781371808e-05,1.0,0.7489421799257624,0.3592712881622327,0.3969858718945948,0.9598758092330448,0.0,0.5662705946063462,0.0092598911657477,0.0,0.7345669208908162,0.0146520146520146,0.0246887240247431,0.0365114503477506,0.0048356959214902,0.0036275888621972,0.2040105688731105,0.5276569058761881,0.3076544512811529,Clc1ccc(Cl)nn1,0,3.4741579660000004,Clc1ccc(Cl)nn1
4875,0.4416493013770513,0.9354304074621376,0.0156139274332429,0.2614952823398987,0.4473853600534497,0.0345101948086376,0.0093979736168522,0.0115707896922883,0.3491123835237439,0.3579170614248274,0.0859107549575813,1.0,0.5008531851771104,0.3587609592736726,0.1568399476148902,0.9574362810592296,0.0,0.3679965978372591,0.0141664122411594,0.0805178186001643,0.8556876358099654,0.0365373314823742,0.0192090302692955,0.1219615046886544,0.0252452654658065,0.0332436904557763,0.0348189116418489,0.487968031988349,0.0,CC(C)CC(=O)CC1(C)CCC(c2ccoc2)O1,1,2.854458734,CC(C)CC(=O)CC1(C)CCC(c2ccoc2)O1
8670,0.9984398414099408,0.9787097586254926,0.0182782715414002,0.0307411918169757,0.5395530893857747,0.2054865150046896,0.135912516817836,0.0626652586597201,0.3466356882189864,0.5819948211032185,0.0796103778886459,1.0,0.7639240143156717,0.3611013897313079,0.2785644828096607,0.8464617532927842,0.0630630146937241,0.5585624659188817,0.0195937572960255,0.0286317194552897,0.998392159619481,0.0,0.1208015207712932,,,0.0,0.1745499679894336,0.4130473553309399,0.0382957233733342,CCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,2,2.987172277,CCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
4682,0.4416322405688302,0.7658399438145275,0.0295334428630812,0.2821903609582442,0.4861722605627651,0.0489925678438977,0.0119324603820931,0.0220791913203917,0.3488978298205796,0.3913812618542983,0.0379892600421372,1.0,0.5369683939207525,0.356554138326805,0.2400777004022872,0.94657281690721,0.0116143938968017,0.522987665579187,0.02679549577055,0.0280895348853616,0.8558197139122787,0.0392776220471665,0.0237305804516028,0.2875343817736469,0.24998604273801,0.0143989271669299,0.034819590509115,0.4879715073672596,0.0,CCCC(=O)C1c2cccc(O)c2C(=O)c2c(O)cccc21,2,2.273381766,CCCC(=O)C1c2cccc(O)c2C(=O)c2c(O)cccc21
11834,0.5758691652718764,0.9388590631087812,0.0218689997822601,0.2544171068997965,0.4604148503302518,0.0243535917590549,0.0111428865008207,0.0224883341977495,0.3526930811261455,0.352049519516133,0.0273051373346444,1.0,0.589217502468781,0.3571538867404839,0.2143218055854772,0.9495560934129188,0.0055595223406923,0.3750891356551677,0.0198415976724555,0.0785581194665064,0.8535879537577581,0.0722216100562169,0.0255384757116304,0.1754570098649396,0.0299713482818298,0.0684142003942149,0.0347607342636733,0.4881987235243794,0.1320006371700984,COc1ccc(C(O)(c2cncnc2)C2CC2)cc1,2,1.755544565,COc1ccc(C(O)(c2cncnc2)C2CC2)cc1
13154,0.4394218594639651,0.715186301089796,0.008008867950672,0.3304965689417877,0.3558880310832987,0.0126340903972739,0.0112440066816977,0.0119034857091006,0.3526077859503657,0.2969654947895051,0.0103079165089854,1.0,0.4710602384416982,0.3570160528633495,0.1856911349071873,0.9489175917899572,0.0,0.5975143527099762,0.0072663924857671,0.0,0.7110166119224061,0.0063445084526332,0.0056559910831972,0.0874485241411808,0.0072535438822354,0.0069812980203296,0.0347353072947134,0.4883122721703622,0.0,C/C(=C/c1ccccc1)CO,2,1.778,CC(=Cc1ccccc1)CO
4154,0.4423551099557756,0.729870140543104,0.0213741364635087,0.2884998087972233,0.4774252258056772,0.058740198971799,0.0109170536288664,0.0528484438183687,0.3491397202341961,0.418395669506524,0.038263808228407,1.0,0.5258302282238508,0.3572673804652921,0.1546536431462814,0.95011853149656,0.0,0.4147398693832405,0.0193926114832707,0.1170001794166647,0.8565742055565018,0.0051802694592421,0.0318827565303652,0.1128162983230136,0.0125204055490876,0.0069812980203296,0.0348466261597176,0.4879218916796712,0.0,COCCCOCC(C)OCCCOC(=O)c1ccccc1,3,1.753127162,COCCCOCC(C)OCCCOC(=O)c1ccccc1
9741,0.4405354968686326,0.7580394837933944,0.011662938696332,0.2902128338504041,0.4120743724737643,0.0243535917590549,0.0661214898508714,0.011583181491932,0.3525595327352496,0.3471457371894736,0.0388129046009468,1.0,0.6622135822300219,0.357266956513335,0.2567384850446004,0.9497098671809366,0.006243389911178,0.5280703429453851,0.0105817065067078,0.0463115495032625,0.8533611344244371,0.0181055276248427,0.0298812244120939,0.1052499201533126,0.0654095241471157,0.0045344860777466,0.2040193822925494,0.4882167033506617,0.0,CCC(O)OCc1c(Cl)ccc(Cl)c1Cl,2,1.930960309,CCC(O)OCc1c(Cl)ccc(Cl)c1Cl
9160,0.5736092138652131,0.750055235243064,0.0262871394920722,0.3312143648544715,0.4561288639392022,0.0363584774466237,0.0113129422356692,0.017230448603264,0.3472833998977827,0.4279039898468983,0.0103079165089854,1.0,0.5910517285854273,0.3570605325359491,0.246426421491785,0.949091505102189,0.0117884279237596,0.5586462238401368,0.0238501463694976,0.024880933399369,0.8558309859535774,0.0209656213887604,0.0240413638987479,0.188192434084564,0.081675796658344,0.012091962873991,0.0348431277733273,0.4879123564689046,0.0667891340230894,Cc1cccc(NC(=O)c2ccccc2C(=O)O)c1,3,1.688503193,Cc1cccc(NC(=O)c2ccccc2C(=O)O)c1
3348,0.5815865305065995,0.7461933764700575,0.0401512302302104,0.3217495975546782,0.4006958141015088,0.0248148841216949,0.0107048571570567,0.0234963835397564,0.3473336050648332,0.4458760199262591,9.134120781371808e-05,1.0,0.6941477938435221,0.3573987330834229,0.1941983411381857,0.9509272900747407,0.0048868076169572,0.5252166030644987,0.0364289434456995,0.080051535166625,0.9952009517023168,0.01366484520812,0.0362816965535217,0.0896593703181609,0.0239506741958061,0.0052359735152472,0.0349593870802201,0.4852873263057004,0.2584181742954093,Nc1ccc(NCCO)c([N+](=O)[O-])c1,2,2.294893697,Nc1ccc(NCCO)c([N+](=O)[O-])c1
9722,0.9956560994275344,0.7460615430924822,0.0207129990696569,0.3337755762005003,0.3730933361832912,0.0344440473825803,0.010927422914427,0.013284044807376,0.3490366359437739,0.4266298532434229,9.134120781371808e-05,1.0,0.7099739072875679,0.3572300133152153,0.2274785101992221,0.9499827092210446,0.0116991360272643,0.4099506397309359,0.0187927659345198,0.024880933399369,0.9951922085628372,0.0154168328399009,0.02362852595008,0.086088332830788,0.0479013483916122,0.0052359735152472,0.060828767018072,0.4132596432046367,0.0919289890397106,COC(=O)c1cc(F)ccc1N,2,1.7887942490000002,COC(=O)c1cc(F)ccc1N
11630,0.5766915733365596,0.7637658003411235,0.0639600942219758,0.2633753154133158,0.5210594414477494,0.0505363615890956,0.0112834956775385,0.0656325477799693,0.3488801496818737,0.4807669870207192,0.0572026449568328,1.0,0.6768081793006374,0.3569024077524457,0.2105855581243358,0.9485269100368582,0.0358996286954433,0.4661917297892839,0.0580305669797596,0.0,0.8558777930592704,0.045664076670583,0.0628410352855349,0.1698334080511256,0.2264427285644279,0.0102970034582549,0.0348271290226228,0.4879707559994412,0.1953001747771552,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC(O)C(O)C(O)CO)c2cc1C,3,1.575570418,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC(O)C(O)C(O)CO)c2cc1C
1600,0.9965229610258868,0.9361512470695604,0.0113541439854312,0.2758486941370037,0.4162647643527839,0.032587057488373,0.0660272806578986,0.0101390340728975,0.3531227048010586,0.5008268278482695,0.0194215811479027,1.0,0.7690607265196272,0.3571322494494942,0.2980612028921419,0.94951122261831,0.0119117249191058,0.5693922510502083,0.0103015391246565,0.0219728006738215,0.99661639979753,0.0464824107998805,0.0363568342692192,0.0785322141342744,0.0668855020008918,0.0146011074366958,0.204001784621552,0.4131886478362196,0.1710534352380516,Cc1cc2[nH]c(C(F)(F)F)nc2cc1Cl,1,3.629980128,Cc1cc2[nH]c(C(F)(F)F)nc2cc1Cl
10285,0.5760008594442361,0.7629355522673363,0.0200637383954551,0.2770893774472766,0.4786647957721981,0.0118621935246749,0.0116757059880041,0.0206020425846448,0.3491760081620005,0.362054868335897,0.0285147803335563,1.0,0.5711171723399502,0.3566517768189649,0.2246953235636911,0.9471521062820442,0.0,0.4428396797631028,0.0182036960543093,0.1807768884166857,0.8556444647397081,0.071008413715525,0.0266614487764784,0.2540551951917408,0.1171252952443318,0.0457364485470563,0.0348050733141746,0.4880209932851589,0.1853336701714743,Cn1cc(C(=O)[C@@H]2CCc3nc[nH]c3C2)c2ccccc21,2,2.344390719,Cn1cc(C(=O)C2CCc3nc[nH]c3C2)c2ccccc21
4073,0.4422703052178234,0.7078243381319309,0.0104119242265286,0.3161557169657978,0.2924617834393019,0.0235816948864559,0.0074285518923272,0.0060968568336358,0.3417763187083875,0.3938956049813409,0.0292568759261472,1.0,0.5267123638910837,0.3604080276065909,0.1428510199222161,0.9653815620561824,0.0,0.4378136726118969,0.0094466694204486,0.0280895348853616,0.8565463557664399,0.0,0.0120570896884085,0.0243960032341917,,0.0,0.0348392710844333,0.4879544275860076,0.0,C=COC(=O)CCC,3,1.126504056,C=COC(=O)CCC
1791,0.5736094989202865,0.9396244946838884,0.0453136443714246,0.2392769876437725,0.5733173099878026,0.0833791750566417,0.0110707749523216,0.0525288002606487,0.348878879687202,0.5468998206368152,0.1026233049082344,1.0,0.569082258154195,0.3572449271928066,0.1970565037942972,0.9500397435692852,0.0402767164446594,0.4561887252054329,0.0411127673712756,0.0782103887784373,0.8576132142342107,0.1924352278575276,0.0503746819721384,0.301513301794231,0.1796051972247023,0.1458547356335816,0.0348866304673643,0.4878309876790133,0.0358153845928945,CC1CC=CC2C3OC3(C)C(C)C3C(Cc4ccccc4)NC(=O)C23OC(=O)OC=CC(C)(O)C1=O,0,4.736065368,CC1CC=CC2C3OC3(C)C(C)C3C(Cc4ccccc4)NC(=O)C23OC(=O)OC=CC(C)(O)C1=O
8658,0.5769653310595395,0.5206317981075032,0.0094182386824758,0.3414640390586994,0.2363822512865371,0.0,0.0088000444336935,6.257541731269304e-05,0.3252537427352729,0.3027664648719136,0.0197823962175663,1.0,0.5049266387897957,0.3591613842604867,0.1677433953854702,0.9594656956454168,0.0,0.5022257160663085,0.0085451051525655,0.0,0.7230245102961292,0.0,0.0056290790778658,,,0.0,0.017782347835402,0.5348788529283558,0.1765949354300994,CC=CCC#N,1,3.089573299,CC=CCC#N
2227,0.5798988524463933,0.7539620219786353,0.0256062075654704,0.2752886858595699,0.4371535550646975,0.011719501361781,0.0123787731161262,0.0124658740528188,0.341810721862865,0.3672762541527936,0.0284129859898655,1.0,0.605534278473642,0.3559627559840696,0.2144625277479775,0.9437467840393138,0.012178769139018,0.3864598118473583,0.0232323413731793,0.0235634225427433,0.8585685192094038,0.0220989586662641,0.0242192641397502,0.1537273681544685,0.0654095241471157,0.0112819549522427,0.0349004786803606,0.4858977358452658,0.131161782566699,CC(Oc1cccc2ccccc12)C(N)N=O,1,3.407989193,CC(Oc1cccc2ccccc12)C(N)N=O
12730,0.5780922900418541,0.7753580190865308,0.0398820245848096,0.3223733412101641,0.4687989988985623,0.0111906166149052,0.0077720851771868,0.0292022659511323,0.3488936847847907,0.4717230444867823,0.0199652727488814,1.0,0.714361986173998,0.3598604355914502,0.2317698453250259,0.963370308866179,0.0111656055526925,0.46745716598584,0.036184694958783,0.0919533742435167,0.8573226234815831,0.0573497822800019,0.0600712905603454,0.0561488219701676,0.0709695006803319,0.020699519823967,0.0348606859369847,0.4868985019034277,0.3926661630247404,Cc1nc(Cn2cnc3c2c(=O)n(C)c(=O)n3C)no1,2,2.251260301,Cc1nc(Cn2cnc3c2c(=O)n(C)c(=O)n3C)no1
9276,0.4433982181540026,0.9412042990466004,0.0171697777073972,0.0319515912390986,0.4468384515943558,0.0311759196087684,0.135909115671976,0.0085720004606992,0.34688177307141,0.4751570034108952,0.0073150520623366,1.0,0.7259638589242094,0.3574576755241941,0.3316637919981437,0.846293829898736,0.0100431069485116,0.4862084720033551,0.0185880282322515,0.0219728006738215,0.8555168394582904,0.0206792371189807,0.0374104119307557,0.1270071127842815,0.0316580526978606,0.0122172715355769,0.2040105815948505,0.4879656008819177,0.0,O=S(=O)(Oc1ccc(Cl)cc1Cl)c1ccccc1,2,2.481680494,O=S(=O)(Oc1ccc(Cl)cc1Cl)c1ccccc1
8526,0.5758859783457402,0.7559920560579276,0.0401868603891605,0.3248693014689966,0.5076337935689715,0.0479352866455109,0.0115631095251006,0.0352014137547488,0.3472588236978279,0.4438737812056344,0.0103079165089854,1.0,0.6367163091056505,0.3567343929332701,0.2458256946447549,0.9475995259601148,0.011443094656811,0.3749506432696528,0.0364612704513208,0.0,0.8559104572537958,0.0376603681879154,0.0440342010644431,0.2340122898521025,0.1629022638562207,0.0135137727643548,0.0348490614886834,0.4879057779383976,0.1039238632216248,CCOc1ccc(OC)cc1-c1nc(=O)c2cc(C(=O)O)ccc2[nH]1,2,2.628816627,CCOc1ccc(OC)cc1-c1nc(=O)c2cc(C(=O)O)ccc2[nH]1
7558,0.576115018818282,0.7522482611852623,0.0247194124982679,0.2944480362068511,0.415300825623057,0.0,0.066069018024516,0.0193189926631954,0.3545202965712817,0.3552714950936819,9.134120781371808e-05,1.0,0.6912628455443109,0.3574172145039935,0.253641161996984,0.9506788355303152,0.0,0.5530547468417374,0.0224277581221601,0.0535126528546587,0.7164796180451604,0.0232857970840848,0.0377068267383765,0.0910500438401493,0.0673185671052542,0.0106181375454673,0.2040105743895858,0.5352285053638971,0.3255739985393342,Nc1cc(Cl)c(NC2=NCCN2)c(Cl)c1,0,3.809582749,Nc1cc(Cl)c(NC2=NCCN2)c(Cl)c1
9733,0.575514262516547,0.7375606762562407,0.0133098438211365,0.2893053521941919,0.4271321982919657,0.011719501361781,0.010944951463311,0.0258725069857828,0.3527086395345773,0.3366577586020077,0.0287893285198262,1.0,0.5479554630001725,0.3572462532329417,0.1702688705452812,0.9500430236396468,0.0,0.5074889961804259,0.0120759325443149,0.0575352231382156,0.8533599174671866,0.0145902112202397,0.0200907059289082,0.127501137882383,0.0345428495674741,0.0140060936454184,0.0347525888842174,0.4882403016549824,0.157576419080125,CCCOC(C1=NCCN1)c1ccccc1,1,2.7949856910000004,CCCOC(C1=NCCN1)c1ccccc1
496,0.5742291217370401,0.7033576602242455,0.0012826857222035,0.2988268492370132,0.4053587610610608,0.0,0.0071318391569046,0.0258805895575799,0.3524240717458668,0.1994318383957241,0.1050527135947942,1.0,0.3998551012500892,0.3609919377166254,0.0844894306656497,0.9683680513959816,0.0,0.5306671439306825,0.001163772202367,0.0,0.7117721653435902,0.0,0.0065972195378265,,,0.0,0.0175200794393491,0.5355400482690803,0.0827869384803438,CCCCCCCCCCCCN(C)C,2,2.136088132,CCCCCCCCCCCCN(C)C
8020,0.5768537881752926,0.7578661583355684,0.0097864169916269,0.286873225207567,0.5174360659544762,0.0,0.011628944054879,0.0061363564065932,0.3524311298919315,0.3323672527610529,0.1167534800811476,1.0,0.4516795632152235,0.3569498850031838,0.1647130139134127,0.9486457177956594,0.0,0.5274246633974633,0.008879150877319,0.0,0.7224899961924878,0.0222733964948232,0.0136635845506083,0.2275136082566351,0.1824417898785334,0.0104719470304945,0.017766406614064,0.5349951036720141,0.0952561510637092,CC(C)c1cccc(C(C)C)c1N=C=Nc1c(C(C)C)cccc1C(C)C,2,2.7855946410000003,CC(C)c1cccc(C(C)C)c1N=C=Nc1c(C(C)C)cccc1C(C)C
622,0.3443888528230303,0.9374659093960304,0.0,0.020830146386602,0.3909756222219459,0.0,0.6409931337288843,0.0068288521817755,0.3544888466895578,0.3452558930014628,0.0922401637282668,1.0,0.5443258606811947,0.362061585109068,0.1894566004982471,0.4904557972009883,0.0066437909032682,0.7016738959030617,0.0,0.0,0.4303893206527425,0.0327040411365403,0.0189763286279942,0.0933149577029018,0.0072535438822354,0.0942475232744505,0.204034584509928,0.7935250336336677,0.0,Cl[Si](Cl)(C1CCCC1)C1CCCC1,2,1.935708309,Cl[Si](Cl)(C1CCCC1)C1CCCC1
11451,0.5769659883662241,0.7033577668171944,0.0130723094281359,0.283966380862526,0.4053587610610608,0.011719501361781,0.0073263186212467,0.0134201716986649,0.3252507846252235,0.3099803044708916,0.0868458497702233,1.0,0.4741951941185892,0.3607366993727725,0.1115350573458212,0.9671163805768094,0.0,0.4943925291062697,0.0118604191735062,0.0289035036829259,0.8532394455941877,0.0,0.012254828446831,0.0276107064203445,,0.0,0.0347525559160771,0.4882403607186528,0.0711759479589175,CC(C)CCCCCCCOCCC#N,2,1.7809321530000002,CC(C)CCCCCCCOCCC#N
3335,0.5737682353481801,0.7668294372738845,0.0390585720224074,0.3159986089264311,0.5017495587786202,0.0489925678438977,0.0118585533097607,0.0486687802874826,0.3489042018859154,0.3907839702269082,9.134120781371808e-05,1.0,0.6156990018455409,0.3565874806518594,0.226284880886238,0.9467651545696856,0.0,0.5313660322427185,0.0354375819399795,0.1557028033681997,0.8558258658058264,0.0358823328066233,0.0368494496677147,0.2899126873768852,0.2098470717991079,0.0139813320730521,0.0348195862322712,0.4879715014724403,0.1052548544139529,O=C1c2ccccc2C(=O)c2c(NCCO)ccc(NCCO)c21,3,1.638625015,O=C1c2ccccc2C(=O)c2c(NCCO)ccc(NCCO)c21
6447,0.5740552830619696,0.7422058861410189,0.0228072606346127,0.1187656720091686,0.4737298242271796,0.0363584774466237,0.136007092935317,0.0331672536646806,0.3472127228766986,0.424977540312332,0.0103079165089854,1.0,0.6820567915469911,0.3569500780365749,0.276105590779847,0.8434733561846107,0.0124212773473525,0.5386796030407252,0.0413067294050034,0.0,0.8558335443842984,0.0418806299761443,0.0370476167204682,0.1579984491677878,0.0677646318583295,0.0504566797432474,0.1745255474840666,0.4879123428394094,0.0649340756232791,CC(=Cc1ccccc1)C=C1SC(=S)N(CC(=O)O)C1=O,3,1.78006856,CC(=Cc1ccccc1)C=C1SC(=S)N(CC(=O)O)C1=O
4495,0.5958583570325671,0.9378608427676612,0.0278786199251766,0.0244091062101847,0.4536592479717332,0.0336788742236962,0.1391438299855011,0.0233071174122857,0.3490266721024246,0.4614623035717949,0.039412778555756,0.8509902738182871,0.8050357984028969,0.3586474105575075,0.211385013549828,0.8419723158578821,0.0067472271147498,0.497123437256511,0.0379052100357392,0.0265388823119662,0.8557524870281374,0.0181055276248427,0.0586016667651875,0.0425505673048788,0.0239506741958061,0.0031415841091483,0.2040017900458299,0.4879741964924201,0.1385833168558647,CCOP(=O)(OCC)SCn1nc(Cl)c(C)cc1=O,0,4.082841199,CCOP(=O)(OCC)SCn1nc(Cl)c(C)cc1=O
11867,0.575386871204252,0.7523242004229999,0.0030721114828084,0.3080522655378345,0.4064422664197145,0.0225989778736333,0.0099469883549411,6.257541731269304e-05,0.6253396121073853,0.515731975757162,0.0194060536876056,1.0,0.512167990599307,0.3581827829539584,0.2224180643152386,0.9549392090975196,0.0,0.6136024956791575,0.0027873062624593,0.106155529247865,0.6011355781516302,0.0326339354133075,0.0149797157981061,0.1097608818684154,0.0145070877644708,0.0188936919906109,0.0176299443822713,0.5352652929969258,0.2014038105296245,c1cc[n+]2c(c1)-c1cccc[n+]1CC2,1,2.953634778,c1cc[n+]2c(c1)-c1cccc[n+]1CC2
7041,0.602408622672215,0.7303536314274602,0.0435875611156198,0.2858053078253856,0.4523507883994239,0.0349714871712776,0.0089323498196989,0.0242429492093542,0.3472576442758756,0.5101084871091938,0.0301818480500531,1.0,0.6844070960202073,0.3591401587797991,0.1849508010839862,0.9593423751567726,0.0048868076169572,0.4367803668021007,0.0395467035433989,0.0,0.9952015071397514,0.0213732616280705,0.0504360015914432,0.0804254161122104,0.0174582062349805,0.0089383658939917,0.0349620034790103,0.485284526809943,0.2625900087635145,CC(C)CNCC(=O)N=NCc1ccc([N+](=O)[O-])o1,1,2.930266412,CC(C)CNCC(=O)N=NCc1ccc([N+](=O)[O-])o1
5370,0.4422531029880123,0.7547872878581724,0.0147667214315406,0.2172232528577047,0.3733685144171804,0.0244962839219488,0.4201128355189214,0.0112589689847476,0.3473227131421593,0.4260536545889077,9.134120781371808e-05,1.0,0.7129141427478298,0.3572654232989832,0.502470989761092,0.8647130664770392,0.0059250464290919,0.5867902221593132,0.013397747885275,0.0468560405534941,0.8556587972234743,0.0174717961865183,0.028808479019091,0.0732731466857112,0.0790736641433735,0.0045344860777466,0.9999738150038172,0.4879530423761448,0.0,O=C(O)c1cc(I)cc(I)c1I,2,2.356383129,O=C(O)c1cc(I)cc(I)c1I
13087,0.5751728195776102,0.7732290342390415,0.0227755893822126,0.298128171027361,0.587907256687485,0.0471633897729119,0.0660278928353914,0.0305511352778881,0.3488880281442053,0.4048186001543144,0.0985466162565768,1.0,0.5450852126591985,0.3566199813277929,0.1974871071116755,0.946982399583266,0.0,0.3751280714010103,0.0206641403710421,0.0947845238820134,0.8566060410586641,0.0658383946580312,0.0381611424779829,0.4211289699829361,0.1743980109658497,0.0317340189861134,0.2040017939170583,0.4879092919520289,0.0353275324564491,COc1ccc2c(c1)c(CC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)c(C)n2C(=O)c1ccc(Cl)cc1,2,2.524542933,COc1ccc2c(c1)c(CC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C)c(C)n2C(=O)c1ccc(Cl)cc1
3959,0.574434303475641,0.7526100902624375,0.0283259763653278,0.3071677817370393,0.5370849134177147,0.0588828911346929,0.0111989478505418,0.0947388093122448,0.3488883845012684,0.4195680874708489,0.0190403006249754,1.0,0.5987243094379544,0.3570496736020793,0.1730109499973328,0.9489947842845116,0.0,0.3766019529721139,0.0256999694689391,0.1983714287417138,0.8559222642332797,0.0357302704375593,0.0527202664528287,0.1939835267564833,0.0552695449230425,0.0275845555997799,0.0348265878962248,0.4879708766407574,0.1376989717337667,COc1cc(C=CC(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(OC)c1OC,2,2.503391425,COc1cc(C=CC(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(OC)c1OC
8668,0.5740437071084379,0.705112403146412,0.0012826857222035,0.290791243968231,0.2933363230902311,0.0,0.0660243365843901,0.0308078174106375,0.3524228677165493,0.2277976839967693,0.0205244918101572,1.0,0.518893577723866,0.3635973702867576,0.1096087171420532,0.981473854586613,0.0,0.5410029977662674,0.001163772202367,0.0543553061850318,0.7118598069368891,0.0,0.0125541319146645,,,0.0,0.2040017804500236,0.5355850382542685,0.1622410644694162,CCN(CC)CCCl,0,3.752170136,CCN(CC)CCCl
6857,0.5741372103792146,0.7475016397173649,0.0012826857222035,0.2825944431332806,0.4042083145359968,0.0,0.0115654791945402,0.0187562033816465,0.3252552643165856,0.2990971015021593,0.0279555612722805,1.0,0.4591856450690206,0.3565863014172065,0.1928401200423676,0.9468299657235616,0.0,0.5358864036198833,0.001163772202367,0.0264315859727644,0.7120595899924385,0.0373435024687532,0.007019803475203,0.1386770534533368,0.0345428495674741,0.0312087213730708,0.017511389340508,0.535562516816336,0.0943819754747107,C#CCN(C)C1CCc2ccccc21,1,2.869865093,C#CCN(C)C1CCc2ccccc21
2123,0.5956959151460446,0.7556598215003584,0.0186781211029513,0.2802611279429498,0.4747774174686279,0.0,0.0112917874346086,0.0407713888982868,0.354533458662592,0.3795245135057604,0.0762529319390908,1.0,0.5088043834616182,0.3568682901449272,0.1553428759121374,0.9483846604649612,0.0,0.5201561500944288,0.0169465347245918,0.1336900333988517,0.7166333974450732,0.050980967740359,0.0277682340677396,0.1662447540645693,0.0394553939308035,0.0284132106629288,0.0187795643767796,0.5276509276953798,0.2488978308310484,CC1CCCC(C)N1CCC/N=c1/[nH][nH]c2ccccc12,2,2.611909849,CC1CCCC(C)N1CCCN=c1[nH][nH]c2ccccc12
1656,0.9959617257595336,0.9377669537479112,0.0303727310516835,0.2535393777169372,0.5141263792015214,0.045221147885647,0.066026105576214,0.0302263212654227,0.3543533867149654,0.398242003840233,0.0369624935745404,1.0,0.7759726373733677,0.3571812801650889,0.2700790610162382,0.9497086797802976,0.0338707219808485,0.5024691400429382,0.0275569763474075,0.0767670325442437,0.9955034049207168,0.0348572276238944,0.0632193056130619,0.167668181085369,0.1049618921238522,0.0129661349120764,0.2040017890540585,0.4132078626738895,0.2449440918738175,CC(c1ncnc(Cl)c1F)C(O)(Cn1cncn1)c1ccc(F)cc1F,2,2.039992793,CC(c1ncnc(Cl)c1F)C(O)(Cn1cncn1)c1ccc(F)cc1F
7344,0.9959699700248844,0.7638221875491428,0.0220629862032106,0.2878629778089325,0.4577925142328155,0.0680309458995039,0.0110132910829279,0.0249040975317702,0.348916346930893,0.4429539358947706,0.0103079165089854,1.0,0.7483732284740371,0.3571776644695065,0.280100625270083,0.9497199373537958,0.046029128596599,0.4111376144379063,0.020017600258616,0.027187367914746,0.9955413964642262,0.0310625243093022,0.0426196769558458,0.1071304926486869,0.1748039219647202,0.0079827477815825,0.0608472303875704,0.4132054719384931,0.0675000052878215,CCOC(=O)C1C=Nc2c(cc(F)c(F)c2F)C1=O,3,1.558218813,CCOC(=O)C1C=Nc2c(cc(F)c(F)c2F)C1=O
380,0.5732450143975647,0.705141200978943,0.0103010748431283,0.27450066425541,0.429736342364686,0.0,0.0660267662391707,0.006678571760182,0.3523365980110483,0.2581279679445372,0.1050527135947942,1.0,0.4581309054135561,0.3596350259036728,0.1117973310951729,0.9614650738042132,0.0,0.6816440705731692,0.0093460965140712,0.024215163854356,0.4556953826854912,0.0,0.0113805618252329,0.0661164485985392,,0.0,0.2040017844499156,0.5357765832343008,0.0630052777378336,CCCCCCCCC(CC=CCl)CCCN,2,2.2941738590000003,CCCCCCCCC(CC=CCl)CCCN
4138,0.3457143676636747,0.7033420263260504,0.0,0.2617756817149439,0.204328640270571,0.0,0.0662855209322431,0.0049514880978393,0.3521601520351289,0.262299796958989,0.0269187319914634,1.0,0.5593394369276623,0.3625048611490749,0.1970277222578992,0.9752990398291478,0.0,0.7365095916258755,0.0,0.0,0.4292026637050515,0.0,0.0110080547151215,0.0129087470659252,,0.0,0.204014975679842,0.7940930112413942,0.0,CCC(Cl)Cl,3,1.240115121,CCC(Cl)Cl
1722,0.4422695258536722,0.7078447680172514,0.0104119242265286,0.2711853843052914,0.3797164660101589,0.0235816948864559,0.1355728597741292,0.0185911286241662,0.349009562493297,0.4042376165990458,0.0584224106444807,1.0,0.5291084083397591,0.360768978684978,0.1265216816149429,0.8507841343614785,0.0,0.4111518568176512,0.0233832007327454,0.0,0.8565175120127343,0.0,0.0178967803788488,0.0505163185553067,0.0020724411092101,0.0,0.1744982640587294,0.4879543588824471,0.0,CC(C)CCCCCOC(=O)CS,1,2.768763518,CC(C)CCCCCOC(=O)CS
1734,0.5741780210997052,0.958442116818992,0.0378075575526039,0.0315773710154154,0.5062509549873678,0.0453228064925242,0.1359127869489829,0.0321088908658336,0.3467781593973958,0.4352052222754929,0.0850525056337503,1.0,0.6267290955354543,0.3572277381657801,0.1787785133896403,0.8463987503357232,0.0279911250270901,0.5545675569252483,0.0373125482660153,0.0236892679203112,0.8557272850886303,0.15384698269478,0.0440328129312788,0.1213493118861423,0.0603441599765827,0.1379242156208031,0.1745499605584768,0.4879312210955965,0.1002184974586051,Cc1ccc(S(=O)(=O)NC(=O)NC2C3CCC(C)(C2O)C3(C)C)cc1,3,1.5640104069999998,Cc1ccc(S(=O)(=O)NC(=O)NC2C3CCC(C)(C2O)C3(C)C)cc1
9001,0.5754292246447152,0.941391565233172,0.0539401017438983,0.0320240709496852,0.659516637403085,0.0872208549285615,0.1359587789240192,0.0565960173758283,0.3449565404411344,0.4602201957067608,0.0849363519025102,1.0,0.6008522746051681,0.3562472345637699,0.2215711764658764,0.846102007795989,0.0200862138970232,0.3793752497299911,0.0549595014457354,0.2094072119580788,0.8554076670221726,0.0632343986823585,0.0759786036867843,0.0,0.2520946067614967,0.0346558727784765,0.1745611089583058,0.4878236837962265,0.0688594101045762,CCOc1ccc(Nc2ccc(/C(=C3/C=C/C(=[N+](/CC)Cc4cccc(S(=O)(=O)O)c4)C=C3C)c3ccc(N(CC)Cc4cccc(S(=O)(=O)O)c4)cc3C)cc2)cc1,3,2.12472939,CCOc1ccc(Nc2ccc(C(=C3C=CC(=[N+](CC)Cc4cccc(S(=O)(=O)O)c4)C=C3C)c3ccc(N(CC)Cc4cccc(S(=O)(=O)O)c4)cc3C)cc2)cc1
3053,0.5741046707477129,0.9363678880106628,0.0164571745283952,0.2687765429817131,0.4786307412640634,0.0235816948864559,0.0660274366429195,0.0431133043273856,0.3490742312533036,0.3847164879136115,0.0586969588307505,1.0,0.5825514321242415,0.357460308245914,0.1577957312776686,0.9509035459040046,0.0055595223406923,0.393463389417921,0.0149314847075303,0.0506045201291112,0.8556819584657,0.0125062767852494,0.0318948803006069,0.0891372487170825,0.011514283189158,0.0060459814369954,0.2040017869365027,0.4880086055310925,0.1161455761022016,CCN(CC)CCCNC(=O)C(C)(C)Oc1ccc(Cl)cc1,1,3.338281147,CCN(CC)CCCNC(=O)C(C)(C)Oc1ccc(Cl)cc1
9334,0.5772653274966035,0.7753429136964561,0.0317821017834873,0.2905776373692552,0.4599902606230936,0.023439002723562,0.0077714920504243,0.0386673330839237,0.3488937136398104,0.4714323840679543,0.0190301779362394,1.0,0.6979842211204615,0.3598605219181664,0.2047753429204339,0.9633703595364046,0.0056475573249734,0.471512914013028,0.0288356890142059,0.0616637058756298,0.8559745523587389,0.0509743721114812,0.0534376117094114,0.0725010987164638,0.0599266313583953,0.0205198496178142,0.0348248352852329,0.487970753989136,0.280862658970829,Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O,2,2.440773721,Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O
7058,0.4407310407835207,0.9378569754812828,0.0067578534808685,0.0177132966273104,0.3359598030778676,0.0112944136475237,0.1406282950397862,0.017375800377609,0.3514707009987518,0.3538829417219711,0.0205244918101572,0.903878732265123,0.7346990467074627,0.3637787380202043,0.1971781941568234,0.8358613222939807,0.0055045055572039,0.5255225031521951,0.0278299599504319,0.0,0.8536796691287825,0.0,0.0314637049038959,,,0.0,0.2040017895274746,0.4881799980646164,0.0,CCSP(=O)(CCl)SCC,0,3.795802582,CCSP(=O)(CCl)SCC
9620,0.5740621981283234,0.9378606949704904,0.0221065341752607,0.0157233799782922,0.4742655520718224,0.0461088476255224,0.1437062715770428,0.0367655236822358,0.348924232506752,0.3989086597588123,0.0197823962175663,0.8850229874543167,0.7440207891652302,0.3570662153158413,0.2396066772781191,0.823501214368323,0.0056513233957859,0.5284651618883351,0.0441946085738402,0.0311036371654511,0.8558958661339465,0.0549442366136861,0.051977908211737,0.1126917070558771,0.0615483608011545,0.022339848892235,0.1749161575497552,0.4879716171930648,0.0660272488364079,CCCOP(=S)(OC)SCN1C(=O)c2ccccc2C1=O,1,3.5840571910000003,CCCOP(=S)(OC)SCN1C(=O)c2ccccc2C1=O
12556,0.5911795845023124,0.7156479014453271,0.0129337476988855,0.3283392474124149,0.3718026768660517,0.0,0.0111477971333049,0.0122503963316724,0.3418098308906955,0.2965314564519863,0.0199652727488814,1.0,0.5924837651085177,0.35705765928319,0.1819833419318994,0.9491277255576877,0.0,0.5624143889496337,0.0117347030405344,0.0308318529378149,0.8586002466197846,0.0125062767852494,0.0186271906828725,0.0808242560400198,0.0072535438822354,0.0060459814369954,0.0349000449859442,0.4858769921499126,0.2034588292828376,Cc1cccc(CN(C)N=O)c1,2,2.437243061,Cc1cccc(CN(C)N=O)c1
8198,0.4422534243855709,0.7260765663362294,0.0147667214315406,0.2633426153176932,0.2406707098182033,0.0244962839219488,0.0662854910124751,0.0161478816652743,0.34724968200346,0.4444151808300141,0.0072276769817108,1.0,0.7793654527638874,0.3638707231718489,0.3435581692991507,0.980753350484101,0.010725458047539,0.5878987637387296,0.013397747885275,0.0,0.8556550310091798,0.0,0.0220978686736236,,0.0145070877644708,0.0,0.2040149767629044,0.487953106499179,0.0,O=C(O)C(Cl)Cl,2,1.660145294,O=C(O)C(Cl)Cl
12451,0.4405179033690485,0.937863254977396,0.00730814149132,0.015704785266197,0.44759824255877,0.0223844605761725,0.1437067586037075,0.0202524250146473,0.3513629905595011,0.3753129418067851,0.0245362710914386,0.8983348483036893,0.7536512125163007,0.357241419845097,0.2658394949499961,0.8234987930430654,0.0056513233957859,0.5260343205550366,0.0398556060415581,0.128563829614554,0.8535444841998239,0.0263538621133865,0.0449412524855457,0.1261604816694391,0.0479013483916122,0.024474168643871,0.2040017940749663,0.4882537193256028,0.0,COP(=S)(OC)SC1CCSc2ccc(Cl)cc21,1,3.23154477,COP(=S)(OC)SC1CCSc2ccc(Cl)cc21
2446,0.4428635853023661,0.9378638502820036,0.0177200657178487,0.0307405294091948,0.4543544985569658,0.0448711045117825,0.1357305595098404,0.014436951364793,0.3513520445469514,0.5700782172813886,9.134120781371808e-05,0.828313630915767,0.7912971461555323,0.3571011955144322,0.3196011304752074,0.8698212453878492,0.007764696462892,0.4712360976530267,0.0196009410750525,0.1107611870146994,0.855106082969918,0.0174717961865183,0.0554053438819046,0.1038034652613759,0.0737783374074686,0.0045344860777466,0.2040281791213112,0.4881025225737929,0.0,COP(=O)(OC)O/C(=C/Cl)c1cc(Cl)c(Cl)cc1Cl,2,1.961378374,COP(=O)(OC)OC(=CCl)c1cc(Cl)c(Cl)cc1Cl
7143,0.3451189741746809,0.7571784624585959,0.0,0.2914987923280617,0.4269686022830589,0.0,0.0661585788491376,6.257541731269304e-05,0.3543536306810719,0.3433946700736589,9.134120781371808e-05,1.0,0.5593394369276623,0.3566969890048274,0.390874275736169,0.9471063082007664,0.0,0.6022439865022022,0.0,0.0926230990065251,0.6041690973259272,0.0308336656798019,0.0234631748245599,0.1810980608556199,0.0962106536458378,0.0104719470304945,0.2040281670088392,0.7848579790633832,0.0,Clc1ccc(-c2cccc(Cl)c2Cl)c(Cl)c1,2,2.034007189,Clc1ccc(-c2cccc(Cl)c2Cl)c(Cl)c1
1013,0.3458255186539269,0.7558057047744732,0.0,0.2625718247607764,0.3578265448201628,0.0,0.066313108190301,6.257541731269304e-05,0.3528925985308429,0.3403694561573536,0.0072276769817108,1.0,0.5962632681890145,0.3572703851471756,0.4026973040188374,0.949823705376943,0.0048004116184471,0.6214127518908377,0.0,0.0682843501770841,0.600843454609885,0.0154168328399009,0.0230087183108536,0.0693026460453573,0.0615483608011545,0.0052359735152472,0.2040304871274794,0.7857497921477505,0.0,Clc1cccc(Cl)c1C(Cl)Cl,2,2.228039731,Clc1cccc(Cl)c1C(Cl)Cl
11023,0.5749614784833808,0.7153326657595581,0.011651061976682,0.298076377363664,0.3394070854642911,0.0118621935246749,0.0660271877024391,0.0062086952830543,0.3413747410801623,0.3675034092124281,9.134120781371808e-05,1.0,0.7139957427097068,0.3574476403237915,0.3351521379247786,0.9509278203969213,0.0,0.5645459123920766,0.0105709308381674,0.0219728006738215,0.8556950792369722,0.0125062767852494,0.0180408316862045,0.0732731466857112,0.0072535438822354,0.0060459814369954,0.2040017822827612,0.4880190414872716,0.1222655660045581,O=C=Nc1cccc(Cl)c1,2,1.563051438,O=C=Nc1cccc(Cl)c1
8444,0.442816239648359,0.937865652063158,0.0177200657178487,0.0307401842322133,0.4633802330775637,0.0448711045117825,0.1357305532097313,0.0134201716986649,0.3515893835361184,0.5704535215805061,0.0205244918101572,0.8292287354343162,0.7323322397490757,0.3571033292261732,0.25641482400564,0.8698213665794888,0.007764696462892,0.4713551983765686,0.0196009410750525,0.0705267133576186,0.8551113916120782,0.0154168328399009,0.0504518372666499,0.1144646203210209,0.0456588129002588,0.0052359735152472,0.2040193744262097,0.4881069514555272,0.0,CCOP(=O)(OCC)OC(=CCl)c1ccc(Cl)cc1Cl,0,4.563233556,CCOP(=O)(OCC)OC(=CCl)c1ccc(Cl)cc1Cl
6071,0.0960464562006195,0.4913623220961189,0.0,0.0954650741413145,0.1572283478293697,0.0,0.1390907871518009,0.0127103023831493,0.352017521867157,0.1587930726144426,9.134120781371808e-05,1.0,0.5342357653820416,0.367406546609498,0.1786252877212478,0.8347202609844985,0.0,0.6863647725884059,0.0181749609382015,0.0,0.1485147354231048,0.0,0.0118307638176248,,,0.0,0.175368660711405,0.8019413813684284,0.0,CSSC,1,2.372009352,CSSC
2719,0.4396141177595598,0.7033420263260498,0.016017735901344,0.2890194303337741,0.204328640270571,0.0252681807945478,0.0053020138030559,0.0232360061678245,0.3521601520351288,0.2867972809936476,0.0193148488112453,1.0,0.5201014065300962,0.3624426771255268,0.0884443820327621,0.9752376208967538,0.0060587090966886,0.6919014904126461,0.0145327849715342,0.0,0.711390464417274,0.0,0.0110347399689586,0.0129087470659252,,0.0,0.0347451522297574,0.4882590118662735,0.0,CC(O)CO,3,0.881312694,CC(O)CO
3234,0.5736628463571016,0.7395093641983068,0.02547556364932,0.2752253972439917,0.4556453264546577,0.0235816948864559,0.0109274163497201,0.0183748716510532,0.3473400615319499,0.3918579168653926,0.0757853845327698,1.0,0.5602761070649227,0.3572440867192757,0.1621545941509102,0.9500924029008804,0.0,0.4115742864915727,0.0231138090192345,0.1102339071953101,0.8565472119304235,0.0228668157037336,0.0249049833889004,0.1736180093335867,0.0361319840358558,0.024183925747982,0.0348393428232256,0.4879541014213703,0.1257040606975122,CC(=O)OC1CCC(NCc2ccccc2N)CC1,2,1.823830945,CC(=O)OC1CCC(NCc2ccccc2N)CC1
8518,0.5754559075282162,0.7447175556580189,0.0179061343256992,0.1126433677450351,0.4158143060925495,0.0118621935246749,0.135873585927935,0.0254463405335771,0.349022413643579,0.3948653316184388,9.134120781371808e-05,1.0,0.6921891765670943,0.3574128146825243,0.2370001358471674,0.8450155489702712,0.0,0.5422348157006573,0.026389612255527,0.0616637058756298,0.8556558590067873,0.0376603681879154,0.0325819841363821,0.0725385058321321,0.0387730376799495,0.0299174525475388,0.1745125507401992,0.4880204419148085,0.2508527058828071,CNC(=O)N(C)c1nc2ccccc2s1,2,1.947011967,CNC(=O)N(C)c1nc2ccccc2s1
12408,0.9965240212332638,0.9361533539639308,0.0262237969872721,0.2754038828317558,0.5144677290817042,0.06788825373661,0.0109862026670245,0.0343796281564013,0.3490859776386174,0.4669029623383259,0.0194215811479027,1.0,0.7386691718128819,0.3572495239439823,0.2554548872926422,0.9501034019811104,0.0175777531536891,0.4113298536225782,0.023792676137282,0.0271096853185327,0.9966191638200106,0.0511720060777569,0.0573229650879303,0.1936632180268063,0.0707766221510598,0.0212463502905193,0.0608763621425584,0.413188134184061,0.1554205652897441,CCOC(=O)COc1nn(-c2cccc(C(F)(F)F)c2)c2ncccc12,2,2.56266275,CCOC(=O)COc1nn(-c2cccc(C(F)(F)F)c2)c2ncccc12
8741,0.4422733679459554,0.9361327085944944,0.0104119242265286,0.2373245442257165,0.4126567728817053,0.0235816948864559,0.0665455664232186,0.0099306746755035,0.3472790725572055,0.3965308709626604,0.0249110648215051,1.0,0.674404516817238,0.3572483822453767,0.2899795370664337,0.9500410893654796,0.0157481720563554,0.4225936064413585,0.0094466694204486,0.0302896683678868,0.8565472670543731,0.0051802694592421,0.0290177538901937,0.0701118917017546,0.0239506741958061,0.0069812980203296,0.2040281826109281,0.4879543277613021,0.0,CC(=O)OC(c1ccccc1)C(Cl)(Cl)Cl,3,1.594878187,CC(=O)OC(c1ccccc1)C(Cl)(Cl)Cl
5494,0.5771601543038798,0.7250660031869921,0.0201191630871553,0.1194659146364743,0.3678374097871535,0.0,0.1356843544386727,0.0370031470242244,0.3250770614240547,0.3231871097180058,0.0090066018551187,1.0,0.670623729402721,0.3626619703503421,0.2137628676534025,0.8492907016923411,0.0,0.528913773006144,0.0364289434456995,0.0767662601210404,0.723239967320086,0.0,0.0308648499939792,0.0298114743736508,,0.0,0.1745105771244723,0.5348320823465436,0.2827137554358034,CN(C)C(CSC#N)CSC#N,1,3.390073069,CN(C)C(CSC#N)CSC#N
6562,0.5732476555384054,0.7623356409189799,0.0250677962746689,0.2184443687126815,0.4347995558997539,0.0244962839219488,0.4201125942568677,0.0112589689847476,0.3472867714371264,0.3977673464070513,0.0292568759261472,1.0,0.7128944958912459,0.3572148656545267,0.3056829017628655,0.8652743348864468,0.0059250464290919,0.5806540882559301,0.0227438443993462,0.0468560405534941,0.8556558532361067,0.0187708746906008,0.034669702604796,0.1149828713769867,0.1284971402685741,0.0039269801364354,0.9999738153725156,0.4879528933656671,0.0644344120422246,CCC(Cc1c(I)cc(I)c(N)c1I)C(=O)O,2,2.569065186,CCC(Cc1c(I)cc(I)c(N)c1I)C(=O)O
4966,0.5772113201053928,0.9580252961990786,0.0183139017003503,0.2386481263140966,0.5115391268089001,0.0238247070121791,0.0117947104911897,0.0160994997872484,0.3253916675877397,0.357213598280543,0.0951106864798923,1.0,0.5090860638525141,0.3564398361170032,0.1843312160000488,0.9460808215448252,0.0055595223406923,0.4464925307832557,0.0166160808893518,0.0480280167497522,0.857240609113255,0.1111337685709504,0.0193912826458254,0.2566222175558615,0.0825194830327841,0.0832246215499798,0.0348566668021562,0.4869005846906606,0.050762111251316,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@@]21C,3,1.297777242,C#CC1(O)CCC2C3CCC4=Cc5oncc5CC4(C)C3CCC21C
12481,0.5742580750585085,0.9379886086573178,0.0183416140462004,0.2565990882511795,0.4987327953612174,0.0118621935246749,0.0125982181771135,0.0318520691760963,0.3472818101867521,0.3567365349086772,0.0474637397507181,1.0,0.5064246392865279,0.3558360226987579,0.1714717819485061,0.9431468513889936,0.0053748415262029,0.5308230259239295,0.0166412241159461,0.0,0.8556453458766637,0.0208601163312768,0.0180424851017884,0.2353309498026779,0.0531290427330158,0.0112819549522427,0.0348051881244581,0.4880206004534949,0.0967453179098805,CC(C)=CCC(CCN(C)C)(C(N)=O)c1cccc2ccccc12,1,3.355835834,CC(C)=CCC(CCN(C)C)(C(N)=O)c1cccc2ccccc12
2997,0.9965227719066369,0.9361494037391668,0.0170787228567469,0.2754061096210841,0.3870313751630202,0.0447678512127941,0.0109101494639975,0.0050394769050991,0.3472975303087094,0.4694985121099466,0.009205005846731,1.0,0.804133144613544,0.3572516470355258,0.2939806147079835,0.9501073599456614,0.022184732019681,0.5244270677473031,0.0154954113611465,0.0530777646239325,0.9966649199646224,0.0078926759647591,0.0348695057755102,0.0659836393778577,0.0072535438822354,0.0060459814369954,0.0608763007187995,0.413188576779309,0.0968729516542913,O=[N+]([O-])c1cccc(C(F)(F)F)c1,2,2.495949032,O=[N+]([O-])c1cccc(C(F)(F)F)c1
1597,0.439217022521722,0.7406533342554089,0.0091292385043251,0.0563329366243799,0.3686895712701071,0.0112639860736859,0.1356893813645943,0.0239634651401065,0.3524212376907152,0.42537914787725,0.0282614430545572,1.0,0.7913049660672907,0.3640792366239457,0.4181589064608301,0.8487957339263458,0.0300422244184849,0.264946207047029,0.0082828972180815,0.0,0.9948836779152952,0.0,0.0463713646667535,,0.0426752498792811,0.0,0.2040487772716988,0.4883559085071264,0.0,[O-][S+](C(Cl)C(Cl)Cl)C(Cl)C(Cl)Cl,1,3.620288778,[O-][S+](C(Cl)C(Cl)Cl)C(Cl)C(Cl)Cl
7413,0.9965230852917564,0.9361524147486352,0.0113541439854312,0.2758487553502395,0.4386921848738424,0.032587057488373,0.0117091731103108,0.0101390340728975,0.352995943798975,0.5008374065013115,0.050071307051418,1.0,0.6407236650330715,0.3565306467403938,0.210428863401857,0.94668239419658,0.0119117249191058,0.5512506401686754,0.0103015391246565,0.0,0.9966166633016156,0.0534290731485759,0.0304741703953567,,0.1578272880352551,0.012526341759891,0.0608763077728059,0.4131886022523611,0.1507269510614239,Cc1c(C)c(C)c2[nH]c(C(F)(F)F)nc2c1C,1,3.620825036,Cc1c(C)c(C)c2[nH]c(C(F)(F)F)nc2c1C
11073,0.4425989749015222,0.7082265193806622,0.0208238484530572,0.3047161963736532,0.4391549375997094,0.0471633897729119,0.0065850433419775,0.0254887345313112,0.3488704354082512,0.3933779839931055,0.0963203294788042,1.0,0.5021645535956808,0.3614201692516773,0.1233396589916948,0.970283743958646,0.0,0.4094955410327556,0.0188933388408972,0.0561790697707233,0.8568312009995765,0.0,0.0247561100178418,0.0733886307630857,0.0029014175528941,0.0,0.0348577459548065,0.4878635274696385,0.0,CCCCOC(=O)CCCCC(=O)OCCCC,3,1.4121784869999998,CCCCOC(=O)CCCCC(=O)OCCCC
6481,0.575253384235417,0.7628576720239888,0.0234763158415645,0.2981324298815024,0.4663692645942658,0.0363584774466237,0.066027400387969,0.0217219774964949,0.3472391318206496,0.4062571760767748,0.0197823962175663,1.0,0.64541225920677,0.3572104422817438,0.2470788648025286,0.9497184733263564,0.0059250464290919,0.4473509822013261,0.0212999048149278,0.102052954277085,0.8558281260782862,0.0481359402593943,0.0301801398139363,0.1827834191470976,0.1006760931247513,0.0285752511226674,0.2040017862365014,0.4879126417850674,0.0669458232908781,Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1,0,4.033623283,Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1
774,0.4394264094987972,0.935202481929956,0.008008867950672,0.2663870055177122,0.4180844812990308,0.0126340903972739,0.0099364795875185,0.0108867060429725,0.3418097472982638,0.2700195132981063,0.0871203979564932,1.0,0.4236643604650539,0.3583404299112058,0.1219957366230881,0.9553959804655312,0.0055595223406923,0.6043920036197108,0.0072663924857671,0.0,0.7121629491895272,0.0,0.0056552935504084,0.0640185768731545,0.0036267719411177,0.0,0.0347353808812827,0.4883122290681451,0.0,C=CC(C)(O)CCC=C(C)CCC=C(C)C,3,1.620597405,C=CC(C)(O)CCC=C(C)CCC=C(C)C
5658,0.574966970494238,0.763687157970133,0.0231714800372137,0.2832696150051755,0.5649800053639412,0.0237243870493498,0.0123670522392277,0.017779391578312,0.3488882283811448,0.4084178348766044,9.134120781371808e-05,1.0,0.5276495012900688,0.3565520678556616,0.2863313887345558,0.9466549695799824,0.0058740282821991,0.5432205566648296,0.02102332932239,0.0,0.8558301004133897,0.100158402568813,0.0256600654339179,0.5074825984702236,0.2569045199690106,0.0544469194211611,0.0348149636614694,0.4879708749219649,0.0759226765557732,O=C1N=C(c2ccc(-c3ccccc3)cc2)C2C(=O)NC(c3ccc(-c4ccccc4)cc3)=C12,2,2.268101448,O=C1N=C(c2ccc(-c3ccccc3)cc2)C2C(=O)NC(c3ccc(-c4ccccc4)cc3)=C12
11287,0.6024113170311682,0.9413731307345632,0.0805360359468714,0.0320241081023988,0.5440885452689996,0.1005394947351465,0.1359580800846423,0.0553353756025087,0.3449565383230548,0.4657701341728906,0.0234540235641646,1.0,0.7955011218161581,0.357448845200338,0.2986005349261751,0.8461020226820289,0.0532593949658242,0.5280050790941817,0.0790898151972844,0.0,0.8561260033776126,0.0546060282198351,0.093261200265741,0.19846498119553,0.104507068883889,0.0237501420261397,0.174561082879528,0.4878236837962278,0.1701530619760147,O=C(O)C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1N=Nc1ccc(S(=O)(=O)O)cc1,2,2.126572021,O=C(O)C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1N=Nc1ccc(S(=O)(=O)O)cc1
1342,0.5744512779834741,0.7519867126230174,0.0038480571666105,0.1188467369990919,0.5012709232491105,0.0,0.135645808927039,0.0567894305415244,0.3548423401494932,0.3293586601537804,0.0240132426254404,1.0,0.5394396130767601,0.3574209379195842,0.1952536927938887,0.8492503996368307,0.0,0.4939316737838958,0.0125787970762019,0.1859916993128832,0.7138486604689449,0.0454250679797629,0.0289321053543458,0.2129942788955011,0.0479013483916122,0.0304256503950077,0.1745017010826475,0.5355191993008248,0.1723069179352249,CN1CCN(CCCN2c3ccccc3Sc3ccccc32)CC1,1,2.831880008,CN1CCN(CCCN2c3ccccc3Sc3ccccc32)CC1
11707,0.5772891227068941,0.937422669865964,0.0815693105564242,0.031269456137099,0.5004394080091442,0.0836879647390972,0.1357456379057889,0.0652016766478398,0.3487732932857407,0.5314499448762046,0.0363019469481683,0.7821548198052379,0.7925875433250934,0.3598676393353781,0.2219716633734504,0.8696085247729696,0.0441984928101157,0.5047842325232772,0.0775309351484347,0.0,0.8557247384677509,0.0798784374079294,0.0885416348613836,0.0645093520262892,0.145825207000516,0.0328482966367709,0.1650846322654326,0.4879595823961979,0.2642228342927065,Nc1nc2c(ncn2C2OC(COP(=O)(O)O)C(O)C2O)c(=O)[nH]1,3,1.560129914,Nc1nc2c(ncn2C2OC(COP(=O)(O)O)C(O)C2O)c(=O)[nH]1
4855,0.5740449013014952,0.7568503781746198,0.0190027514400522,0.3071677817370395,0.4819973254609581,0.047020697610018,0.010997985634725,0.0522715696131,0.3491187585939168,0.406728532678479,0.0379892600421372,1.0,0.5595048250491095,0.3572005637866565,0.161864024162674,0.9496806247399536,0.0,0.3753473828188582,0.0172410696646971,0.0811672995092941,0.8556937112172613,0.0195248289056211,0.032097619577363,0.141144944399016,0.0800105242442989,0.0217416509065498,0.0348129027068944,0.4879982315346827,0.061805444635248,COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1,1,2.8749058780000003,COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1
6214,0.4429547524306836,0.7500993336703294,0.0312357726795858,0.3109088929297421,0.4952386073007352,0.0707450846593678,0.0111545535730116,0.0382018140883105,0.3488742371494683,0.4598447036623645,0.0584224106444807,1.0,0.5477532620785761,0.3570628343130442,0.1784766648146679,0.9490914844601824,0.0243330351399607,0.4132119264739378,0.0283400082613458,0.0,0.8571698455474737,0.0084593446035109,0.0374143572146237,0.1764217380234207,0.0628104440521866,0.0060459814369954,0.0348769292759733,0.4878617769790145,0.0,CCCCOC(=O)COC(=O)c1ccccc1C(=O)OCCCC,3,1.681737291,CCCCOC(=O)COC(=O)c1ccccc1C(=O)OCCCC
2786,0.5915530483963669,0.7051498541332897,0.0165878184445456,0.3389519508312259,0.2933363230902311,0.0119687072536806,0.0039760585677515,0.0185858902474897,0.3418360415341143,0.2542510958282493,0.0205244918101572,1.0,0.6459937053042618,0.3637080360500377,0.1166336614016986,0.9817070215125197,0.0,0.5706503596913749,0.0150500170614751,0.0,0.8586472636521338,0.0,0.0250951796219719,,,0.0,0.0349017325858417,0.4858634806744432,0.3072142396521741,CCON(CC)N=O,2,2.072382262,CCON(CC)N=O
10524,0.5884573048413004,0.7405432187015144,0.0249609057978186,0.2969291782093383,0.4257229831059465,0.0238309007783555,0.0660272860898383,0.0176445706815689,0.3491476019229528,0.4701994998156537,0.0103079165089854,1.0,0.747946171805917,0.3574491083518863,0.2827193295764214,0.95092925397423,0.0059250464290919,0.5337610294932675,0.0226468633824823,0.0,0.8568421014313046,0.0371586135575888,0.0384377662071604,0.0716228082723558,0.057990000852459,0.0152625813097656,0.2040017847120794,0.4876759219009225,0.2365709389826233,CC1=NOC(=O)/C1=N\Nc1ccccc1Cl,1,3.276,CC1=NOC(=O)C1=NNc1ccccc1Cl
13137,0.4413920448175057,0.937501750665171,0.0067578534808685,0.2438633555284885,0.3634467674371058,0.0118621935246749,0.0102244737165626,0.0064171610508044,0.3418332238767999,0.3414000625488022,0.0394734512273189,1.0,0.460981492267459,0.3579749271409831,0.1594635129772204,0.953571893333188,0.0,0.5388448646833239,0.0061313553995079,0.0,0.8546117871435475,0.0988640588300334,0.005767851514969,0.0943418529746222,0.0239506741958061,0.1398049627872524,0.0348049538931056,0.4880212533263889,0.0,CC1(C)C2CC=C(C=O)C1C2,2,1.815,CC1(C)C2CC=C(C=O)C1C2
12901,0.5752746072987704,0.9379928022991896,0.0224034521665116,0.2289924464646972,0.5639636514597609,0.0353011962482369,0.2091796352993132,0.0544191194613033,0.3491109615346355,0.4256208900942901,0.075043288940179,1.0,0.5965586394539955,0.3564180557036369,0.2049022469315748,0.9460169835110228,0.0055595223406923,0.4151090463299541,0.0203265027567751,0.2892818288896534,0.8565448289053728,0.0842138424224547,0.0462861413835986,0.3624634308664385,0.1288999514902183,0.0410870211606422,0.5908965450410686,0.4879383619266374,0.118435147961133,CCCCn1cc2c3c(cccc31)[C@@]1(OC)C[C@@H](COC(=O)c3cncc(Br)c3)CN(C)[C@@H]1C2,2,2.818287766,CCCCn1cc2c3c(cccc31)C1(OC)CC(COC(=O)c3cncc(Br)c3)CN(C)C1C2
7854,0.4422528797509237,0.7299703142979816,0.0147667214315406,0.3173337735782635,0.3345486504632187,0.0244962839219488,0.0094459261358215,0.0112589689847476,0.347333039830487,0.4149843285370302,0.0489479309358998,1.0,0.499055807033069,0.3586066604094686,0.1308306214778949,0.9566111438510412,0.0059250464290919,0.5853843880775127,0.013397747885275,0.0243809785274503,0.8556584501588929,0.0,0.0112591992271959,0.0508803414741729,0.0145070877644708,0.0,0.034838542915234,0.487953040838421,0.0,CCC/C=C(\CC)C(=O)O,3,1.4,CCCC=C(CC)C(=O)O
13072,0.5742947336501969,0.7436511465057599,0.0197351491518042,0.1176938845064922,0.4573585120909456,0.0354438884111308,0.1356454357420137,0.0544423719804416,0.3488857088425878,0.4239938297053491,0.0466609714865643,1.0,0.6477877892509233,0.3598943846858516,0.1753068212576902,0.8493259706157065,0.0,0.4137890573904478,0.0269930496937914,0.0308318529378149,0.8565805611390194,0.0411099778889712,0.0394170116706952,0.0972911196527663,0.0387730376799495,0.0590689645800446,0.1745016985752027,0.4879127736209877,0.1433100711632398,CCOC(=O)/C=C1\SC(N2CCCCC2)C(=O)N1C,3,1.443176712,CCOC(=O)C=C1SC(N2CCCCC2)C(=O)N1C
9397,0.3462791354207339,0.9596710626167582,0.0,0.23526710957295,0.4681165590460939,0.0,0.0664283221911439,0.0099170311234278,0.3542375742076353,0.3944966224383013,0.014475869912519,1.0,0.3896827263819437,0.3589096630838698,0.6129033058179216,0.9572770402400032,0.0096760663886538,0.6666400298238537,0.0,0.0,0.6125157940651229,0.1326236900531343,0.0582449113904959,,0.1600300956252517,0.0839260879500631,0.2040809405763742,0.7882047578947675,0.0,ClC1=C(Cl)C(Cl)(C2(Cl)C(Cl)=C(Cl)C(Cl)=C2Cl)C(Cl)=C1Cl,2,2.389683366,ClC1=C(Cl)C(Cl)(C2(Cl)C(Cl)=C(Cl)C(Cl)=C2Cl)C(Cl)=C1Cl
8070,0.5769603846189162,0.3049049991972882,0.0094182386824758,1.0000000000000002,0.0,0.0,0.0006763141751804,6.257541731269304e-05,0.2463405926454837,0.3424025306768197,9.134120781371808e-05,1.0,0.6176325084941635,0.3658892052797604,0.25304091594571,0.9952482899296312,0.0,0.5429416124798309,0.0085451051525655,0.0287515024200989,0.7171108936692745,0.0,0.0049839481641874,,,0.0,0.0177812263214896,0.5348791701328202,0.4690678486126349,C#N,0,3.431781772,C#N
5764,0.5753829433364441,0.7619919502221894,0.0450206852867237,0.1183957586993262,0.4677868639558766,0.0489925678438977,0.1356454468796989,0.0584628215851673,0.3417457921269702,0.4435978652778224,0.0377045891671313,1.0,0.7107862294235286,0.3591921828736829,0.1977852006701516,0.8493139615798108,0.0178577838079798,0.5200150071293709,0.0499344480163789,0.103347372131016,0.8558352176445158,0.12652023021937,0.0493731742822089,0.0893241690388952,0.1414370033936652,0.0841005070985073,0.1745016985259681,0.4879096381857489,0.1840338583896493,CC(O)C1C(=O)N2C(C(=O)O)=C(SCCNC=N)CC12,3,1.601120901,CC(O)C1C(=O)N2C(C(=O)O)=C(SCCNC=N)CC12
11790,0.6024060740510147,0.7399748635360265,0.0354915972208475,0.3436823348675554,0.4253779646950463,0.0,0.0107013324265907,0.0051008047451051,0.3545260380770188,0.3683026899626186,9.134120781371808e-05,1.0,0.5869029795637013,0.3574517651924782,0.2353477127814375,0.9510937584943354,0.0,0.5349697884721293,0.0322012894883353,0.0,0.7401021259731047,0.0225375006214616,0.0318759331649998,0.1019478550346151,0.0316580526978606,0.0110370656654768,0.0191540518300858,0.5251143160487273,0.3750032830313439,Nc1ccc(N=Nc2ccccc2)c(N)n1,1,2.654934822,Nc1ccc(N=Nc2ccccc2)c(N)n1
11621,0.9972751614085568,0.9744891762494016,0.0252103169104693,0.0303882961847697,0.500845255188122,0.1421693899221506,0.1359125323457315,0.0629068182872609,0.3416741507769473,0.578909607608589,0.0344369788524958,1.0,0.852369936108854,0.3596653478921961,0.2436293923554022,0.8464613141590157,0.0563047838375533,0.4157130898912116,0.0258831558341265,0.0860446844030801,0.9972752864776284,0.0,0.0883578830712268,0.0213118718430335,,0.0,0.1745499640724244,0.413058354911177,0.0519872099566268,C=CC(=O)OCCN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,2,2.174606872,C=CC(=O)OCCN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
925,0.4428190616973368,0.9378774916253344,0.0177200657178487,0.030739835168124,0.5133575961694542,0.0448711045117825,0.1357305934300666,6.257541731269304e-05,0.351670259328307,0.6689250264026597,0.0307410671113289,0.8186002682289828,0.568674319021091,0.3572165484134003,0.23125540189782,0.8698201279256664,0.007764696462892,0.4708096918946974,0.0196009410750525,0.0,0.8552630672556969,0.0375188303557482,0.034149914118936,0.2182566552227929,0.0605398370147588,0.0181379443109865,0.1650821940653042,0.4881068205403629,0.0,Cc1ccccc1OP(=O)(Oc1ccccc1C)Oc1ccccc1C,2,1.978011368,Cc1ccccc1OP(=O)(Oc1ccccc1C)Oc1ccccc1C
10562,0.5742275725438797,0.9390524671546976,0.0297986896019319,0.2515269742323112,0.4256128966142165,0.0355865805740247,0.0093004817088242,0.0181022980909506,0.3489078955945563,0.4151689011886856,0.0402155468199098,1.0,0.6233872050222783,0.3588088512626099,0.1724180366497342,0.9576630088858628,0.023088001890271,0.5542768193755379,0.0270361523679531,0.0,0.8560122222637611,0.0181218493140371,0.0307235709178002,0.0545247095294024,0.0387730376799495,0.0034008645583099,0.0348248179220511,0.4879709926482026,0.1548099756474008,C/C=C/C(C)C1(CC)C(=O)NC(=O)NC1=O,0,4.05,CC=CC(C)C1(CC)C(=O)NC(=O)NC1=O
3352,0.5740528982673119,0.7375520368278552,0.0080405392030721,0.3336710264080509,0.3999681032158046,0.0118621935246749,0.0111583273620071,0.0242192931670989,0.3491444738784669,0.3622026091507382,0.0307410671113289,1.0,0.5163128600218585,0.3570510391976035,0.1622586726033041,0.9490751861915642,0.0,0.5011758130909869,0.0072951276018749,0.0816021877400204,0.8556555643255254,0.0115556796277628,0.0128637443584397,0.1052370030128349,0.0239506741958061,0.0060459814369954,0.0348051322340829,0.4880208293949581,0.0939725382070047,CCN(CC)C(=O)c1cccc(C)c1,2,1.98323956,CCN(CC)C(=O)c1cccc(C)c1
3752,0.1362804896798664,0.7110944592537171,0.0,0.313243316287702,0.4063198670395502,0.0,0.0102426741632397,6.257541731269304e-05,0.3417074336176125,0.2561221226212296,0.0686389859456524,1.0,0.374577300826533,0.3580695020275671,0.1312192054314442,0.9540718883824674,0.0,0.6042072230367543,0.0,0.0,0.5753078067920323,0.0,0.0,0.0966041875691825,0.0086357123918685,0.0,0.0025332901980468,0.7871311240664685,0.0,C=CC(=C)CCC=C(C)CCC=C(C)C,3,1.51444002,C=CC(=C)CCC=C(C)CCC=C(C)C
10110,0.4415115203478368,0.9378560778559468,0.0104119242265286,0.0231900410653633,0.3353426763023782,0.02248664393561,0.1391806261347913,0.0198026095401539,0.3513583479366224,0.3700911080742872,0.0292568759261472,0.8956670431283968,0.6232315990926365,0.3619172455116377,0.134499690451623,0.841423943702862,0.0065219749053461,0.5192887130569026,0.0220577935022718,0.0580604967142364,0.8541504389599703,0.0,0.0252783066943203,,,0.0,0.1745779980740455,0.4881447824631476,0.0,CCCCP(=O)(OC)SC,1,3.544604615,CCCCP(=O)(OC)SC
3404,0.4427931113385968,0.9423169382541292,0.0295334428630812,0.0308263975376715,0.4374658440910969,0.0460947033651232,0.1359643788163945,0.0188962247629229,0.3468936184278736,0.407368291475277,0.0145387629168595,1.0,0.6371042916026018,0.3574551643661857,0.2709314966208369,0.8450166498850423,0.0097643157379881,0.5283514614423637,0.0298054991828451,0.0,0.8550214961467265,0.0219780219780219,0.0307712036001176,0.1595779029699106,0.0222338363809502,0.012091962873991,0.1745494781718641,0.4879646710044042,0.0,O=S(=O)(c1ccc(O)cc1)c1ccc(O)cc1,2,1.783098813,O=S(=O)(c1ccc(O)cc1)c1ccc(O)cc1
915,0.5770273499305352,0.7194988029674474,0.015309091628892,0.2988205026051514,0.3207102610655415,0.0,0.0661042921770939,0.01517726340069,0.3545202965712821,0.3797808158649599,9.134120781371808e-05,1.0,0.6176325084941635,0.3660266296113255,0.5194889806069265,0.9946838436687496,0.0,0.5626646442707643,0.0138898367486216,0.0,0.7226400786229,0.0179449798006093,0.0369898002945446,,0.0217606316467063,0.0024334605870882,0.2040193572281891,0.5350445454182571,0.4093623082597296,Clc1nc(Cl)nc(Cl)n1,1,2.742045066,Clc1nc(Cl)nc(Cl)n1
12446,0.9956563797878196,0.7671155989344656,0.0138126249529879,0.2922261343220014,0.485728075261043,0.0108623524961243,0.0118665425229793,0.0097176174564247,0.3490462580817026,0.4486343786746742,0.039656327758634,1.0,0.595366943573847,0.3565280995006164,0.2307289396187321,0.9466621331243475,0.0,0.4793731888123347,0.0125321025125267,0.0743337573449488,0.995192618369904,0.0386763858287578,0.025976281148718,0.2356766940127637,0.1345090440293275,0.0140026465988907,0.0608287794160468,0.4132595903216683,0.1213110816962342,Cc1ccc2c(-c3ccc(F)cc3)nc(=O)n(C(C)C)c2c1,2,1.994676349,Cc1ccc2c(-c3ccc(F)cc3)nc(=O)n(C(C)C)c2c1
11069,0.4440653909164447,0.9398500381224784,0.0288327164037292,0.0333538571834007,0.4330950396721328,0.0541594070442354,0.1358613116806899,0.0265319034814013,0.3457212410734718,0.5125908143806177,9.134120781371808e-05,1.0,0.8122138813614082,0.3574547946009265,0.3220540403338889,0.8475006972576936,0.010321898159035,0.3851603092228314,0.0291697347389594,0.0265388823119662,0.8554932627634958,0.0181055276248427,0.0544294927721588,0.0891310126809923,0.0479013483916122,0.0045344860777466,0.2040193923881639,0.4879140632960862,0.0,O=S(=O)(O)OCCOc1cc(Cl)c(Cl)cc1Cl,2,2.649936276,O=S(=O)(O)OCCOc1cc(Cl)c(Cl)cc1Cl
4259,0.3469158410714004,0.9349718499339584,0.0,0.2401903266493036,0.3797741289793526,0.0,0.066554269921263,0.009840400778366,0.3524241179129894,0.3002573008496261,0.0720089151781396,1.0,0.542225021913846,0.3611375518498592,0.1886842414969987,0.968995245670465,0.0037644165305748,0.7279661887219886,0.0,0.0257235867297421,0.5706552966691077,0.0,0.022382942369377,,,0.0,0.2040351264774607,0.79201831847343,0.0,ClCCCCCCCCC(Cl)(Cl)Cl,1,2.856743583,ClCCCCCCCCC(Cl)(Cl)Cl
12247,0.5751582234631634,0.7301623702417862,0.0051901264870642,0.2761109393412951,0.5324036029796719,0.0230189902985977,0.011292382755044,0.0067413735579888,0.3527059228247969,0.4493023526048664,0.1419238659615209,1.0,0.4530999257489377,0.3570261357776341,0.1491264058224085,0.948964407356934,0.0,0.5082060177800307,0.0047089671521703,0.0819812683068584,0.8533596319455234,0.0199841225153863,0.0141983467740473,0.2618302329187141,0.0349164124699611,0.0352416337297921,0.0347526187754518,0.4882402491350234,0.0478697162674224,CCCCCCCCOC(C[n+]1ccccc1)c1ccc(C2CCCCC2)cc1,1,3.198242385,CCCCCCCCOC(C[n+]1ccccc1)c1ccc(C2CCCCC2)cc1
11052,0.4422537277603255,0.7432785672732394,0.0147667214315406,0.2842553585537896,0.4267766396360848,0.0244962839219488,0.0114404995268014,0.0112589689847476,0.3473819341279486,0.4113401216314049,0.0088237253238037,1.0,0.5049650571239144,0.3569821216405199,0.2441408048257795,0.9487446977589676,0.0117990747112911,0.5817728568531539,0.013397747885275,0.0,0.8556559091677757,0.0103605389184842,0.0114112463458498,0.1842186715196876,0.0615483608011545,0.0139625960406593,0.0348385714894913,0.4879529600170659,0.0,O=C(O)C(c1ccccc1)c1ccccc1,3,1.5833338419999998,O=C(O)C(c1ccccc1)c1ccccc1
5230,0.5761521912687619,0.7530738210159399,0.02182149290366,0.319822403997874,0.3733901107612262,0.0126340903972739,0.0085574770484413,0.0215585277482126,0.3490675841767728,0.4451730515990957,0.0301818480500531,1.0,0.6335518595653682,0.3593197516182118,0.1703984939280895,0.9605385790076612,0.0,0.4799727629338758,0.0197984949982938,0.0498191036720149,0.8557073272177432,0.0181055276248427,0.0253227736442251,0.049503025134046,0.0217606316467063,0.0031415841091483,0.0348068260880453,0.488010376101631,0.2159011690647892,Cc1cc(C)n(CCO)c(=O)n1,2,1.646,Cc1cc(C)n(CCO)c(=O)n1
6187,0.4422693066654162,0.7078150821181327,0.0104119242265286,0.320248029960674,0.3495909769276073,0.0235816948864559,0.0088295648481531,0.0127756549743119,0.3490253067602413,0.389403817169803,0.0489479309358998,1.0,0.4885847442194082,0.3591705994445606,0.1268238219964547,0.9594537909827258,0.0,0.4106532725540626,0.0094466694204486,0.0280895348853616,0.8565174094238526,0.0,0.0122410448324565,0.0258710025613917,,0.0,0.0348392632009891,0.4879543820286152,0.0,CCC=CCCOC(=O)CC,3,1.31868927,CCC=CCCOC(=O)CC
2833,0.6045470040381009,0.7484041333854082,0.0201666699657554,0.3368087744951251,0.4402215769680472,0.0126340903972739,0.0111002442189647,0.0203817662843466,0.3544960595448722,0.3795361277701895,0.0103079165089854,1.0,0.6080663007311323,0.357195890070539,0.2541743179730817,0.9497969902156004,0.0,0.5215293691242234,0.0182970851816597,0.0,0.7428467297540541,0.0516467091166395,0.027231453334884,0.149599524358319,0.0534730385728846,0.0193352520394021,0.0347354152409669,0.4883120615454819,0.2361579334377276,Cc1ccc(O)c(-n2nc3ccccc3n2)c1,3,1.3526667280000002,Cc1ccc(O)c(-n2nc3ccccc3n2)c1
5004,0.5736001133776176,0.93497439007647,0.0164255032759951,0.269586257257704,0.4732011492961334,0.0243535917590549,0.0110474076859828,0.0302891070363233,0.3532107827774644,0.3396475252156811,0.0945514674186165,1.0,0.5007634289125196,0.3571982151724751,0.1405289745217875,0.949771311826337,0.0060587090966886,0.3833296588527307,0.0149027495914225,0.0528631719455289,0.8536012285209869,0.0188198835219952,0.0190534359276488,0.1851537555092002,0.0391923478606474,0.0217539019827372,0.0347572498388024,0.4882128368052428,0.0577227037245227,CC(C)(C)NC[C@@H](O)COc1ccccc1C1CCCC1,2,2.362451182,CC(C)(C)NCC(O)COc1ccccc1C1CCCC1
427,0.5736614916172316,0.9349713319149454,0.0150636394227914,0.2696066750621918,0.3327782176933869,0.0,0.0067978395063239,0.0188937847797926,0.3524240990195488,0.2157113623804472,0.0578631915832049,1.0,0.4516183269953444,0.3610530081599483,0.0790390110326216,0.9688095484124098,0.0,0.6397165182807063,0.0136671395987859,0.0242314524902392,0.5837615477582285,0.0,0.0120855086845904,,,0.0,0.0174621750462023,0.5356686815450259,0.2274872599520465,CC(C)(C)NCCCCN,2,2.25066693,CC(C)(C)NCCCCN
8218,0.5788720289314766,0.9430191729241753,0.1813812624952987,0.0320172763082213,0.7013866088855355,0.1925430518655681,0.1361256519484374,0.1354263274519631,0.3449565233660265,0.485377575117646,0.0842999075396383,1.0,0.7863368163982574,0.3568426020068816,0.2518173466148106,0.846086905747414,0.1125126670042614,0.5036200841477907,0.182626030423304,0.164288744619897,0.8566427389225478,0.0671487287638205,0.2276756905368507,0.5391551144466525,0.2834124175282269,0.0258108152351655,0.1745987472354597,0.4878236837931192,0.2072495582745606,CCN(CC)c1nc(Nc2ccc(C=Cc3ccc(Nc4nc(Nc5cc(S(=O)(=O)O)ccc5S(=O)(=O)O)nc(N(CC)CC)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)nc(Nc2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)n1,3,2.069350837,CCN(CC)c1nc(Nc2ccc(C=Cc3ccc(Nc4nc(Nc5cc(S(=O)(=O)O)ccc5S(=O)(=O)O)nc(N(CC)CC)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)nc(Nc2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)n1
8886,0.5734010945899912,0.5084062396768333,0.0206021496862566,0.3022132364865503,0.2904098105702824,0.0,0.0064470898082288,0.0132945681030514,0.3524253841525919,0.1999017293165247,0.0379892600421372,1.0,0.4632243813706226,0.3614496423675149,0.075106407254544,0.9706413824338226,0.0,0.7404728470692474,0.0186921930281424,0.0,0.4281616839785039,0.0,0.0113226712470995,,,0.0,0.0174343828445192,0.5357255774110496,0.2664103270870908,NCCCCCCN,2,2.100034326,NCCCCCCN
6527,0.9965232524475798,0.936150755275604,0.0080405392030721,0.2754215960796403,0.4649646635238892,0.044449251013048,0.0111708215257454,0.0307100056918795,0.3490951583890961,0.4641036693140558,0.0383705405650645,1.0,0.6255879225898815,0.3570657501007942,0.1912069671360715,0.9491333753179042,0.0116527067245972,0.528052504071489,0.0072951276018749,0.0788598696875671,0.9966170931480892,0.0130729454240012,0.029934815150691,0.147856922517392,0.0391923478606474,0.0232531462657987,0.0608763231156632,0.4131885038248306,0.0678288453071069,CC(CN1CCCC1)C(=O)c1ccc(C(F)(F)F)cc1,2,2.735156168,CC(CN1CCCC1)C(=O)c1ccc(C(F)(F)F)cc1
10212,0.4399796889830949,0.5133468683515549,0.011662938696332,0.2988614617407723,0.4170727051215954,0.0243535917590549,0.0071353804815103,0.0252610819904528,0.3524254231372969,0.2852596982745814,0.1050527135947942,1.0,0.4369034897228574,0.3609926043078889,0.0929819136784491,0.9683666581243714,0.0,0.4963469059285667,0.0105817065067078,0.0289035036829259,0.8532393920745829,0.0,0.0121954253800686,,,0.0,0.0347571423237654,0.4882129139781742,0.0,CCCCCCCCCCCCOCCO,3,1.546226095,CCCCCCCCCCCCOCCO
4491,0.4407385443112213,0.9384676451582128,0.0153170094419921,0.239718375191299,0.5446773319047807,0.0360730931208359,0.0105250468068524,0.0300944064147683,0.3545228876366543,0.3091117026894866,0.1527812092901872,1.0,0.4579877125762187,0.3579485888617936,0.1424154694817049,0.9534766107015952,0.0,0.5073639315402957,0.0138970205276485,0.0539789362881981,0.8545156654044305,0.1530143168827116,0.0196371588427104,0.3355227859090211,0.1370104488274741,0.1148890722575267,0.0347871174832693,0.4881659331967248,0.0,CC1CCC2(OC1)OC1CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C1C2C,3,1.714570735,CC1CCC2(OC1)OC1CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C1C2C
6244,0.5740767236360258,0.7051132433253049,0.0115837605653318,0.310835469470246,0.3145321247483804,0.0,0.005057890075424,0.0314798062343212,0.3524256740174371,0.2102226408400342,0.029998971518738,1.0,0.45710978944275,0.3626615345086278,0.0772911871312538,0.976710698927599,0.0,0.5391367796484281,0.0105098687164382,0.0,0.7118599201782755,0.0,0.0126104654290137,,,0.0,0.0175038066235652,0.535573186635978,0.2637428843303781,CCN(CC)CCCN,2,2.275878624,CCN(CC)CCCN
4939,0.4450419774925607,0.9368196822981264,0.0942576060492091,0.2530966077247598,0.6560553439910222,0.2238120631769907,0.0077100102863725,0.1237746773371619,0.3468281047644659,0.4521404989853178,0.223992786924506,1.0,0.5617696260436725,0.3612378209878125,0.1607614011081818,0.969286998833007,0.1567167854271659,0.4129486026339564,0.085519297426411,0.0605793367357737,0.859138725178374,0.0573148745997443,0.1207394872066807,0.1643641379105283,0.5783147572842285,0.0282641158685222,0.0349957014444985,0.4878629948344329,0.0,CC(=O)OC[C@H]1O[C@H](O[C@]2(COC(C)=O)O[C@H](COC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@@H]2OC(=O)C(C)C)[C@H](OC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C,3,2.228870846,CC(=O)OCC1OC(OC2(COC(C)=O)OC(COC(=O)C(C)C)C(OC(=O)C(C)C)C2OC(=O)C(C)C)C(OC(=O)C(C)C)C(OC(=O)C(C)C)C1OC(=O)C(C)C
4410,0.5761349340877111,0.7709941005698971,0.0138126249529879,0.2957422810403267,0.4771205762613129,0.0,0.0660679606451976,0.0097176174564247,0.3490968750474797,0.4347900201864959,0.0205244918101572,1.0,0.6547314070412283,0.3568702055838618,0.2927968549692496,0.9481494796819682,0.0,0.4842537116997822,0.0125321025125267,0.0219728006738215,0.8556887758042705,0.044481690124344,0.0319725601728863,0.188002872482175,0.145717860393964,0.0131926386771424,0.2040105788122924,0.4880198620947451,0.1276128446125752,Cc1cc(Cl)ccc1-n1c(C)nc2cccc(Cl)c2c1=O,2,1.959982593,Cc1cc(Cl)ccc1-n1c(C)nc2cccc(Cl)c2c1=O
290,0.5747824640692889,0.7158229517686779,0.0354520081553474,0.332130208379127,0.4437918455714824,0.0471633897729119,0.0095637631003817,0.0316687075657957,0.3488289836594166,0.4618631043626796,0.0195893969975152,1.0,0.6737143377755582,0.3584372721271073,0.1903870256658176,0.956118508145661,0.0120961246183141,0.4355485845809126,0.0321653705932005,0.0616637058756298,0.8568400504379067,0.0103605389184842,0.043774961170911,0.0934438206656697,0.0222338363809502,0.0046831970833925,0.0348579255774359,0.4878627647325484,0.1997399121633367,CNC(=O)OCc1cccc(COC(=O)NC)n1,2,2.313658061,CNC(=O)OCc1cccc(COC(=O)NC)n1
7263,0.575172320276468,0.7732124966594403,0.0227755893822126,0.2981305730943831,0.5517939343566963,0.0471633897729119,0.0660276956458275,0.023872337137212,0.34888826883136,0.4079795757831878,0.029998971518738,1.0,0.5949516878382859,0.3566199806457492,0.255718715183157,0.9469823756677336,0.0059250464290919,0.375138173936296,0.0206641403710421,0.0947845238820134,0.8566936054742416,0.0783446714432806,0.0382904270134658,0.3843505860244142,0.1984951794527098,0.0377800004231089,0.2040017908859883,0.4879093130665083,0.0441656125976662,COc1ccc2c(c1)c(CC(=O)Oc1cccc(C)c1)c(C)n2C(=O)c1ccc(Cl)cc1,1,3.65997244,COc1ccc2c(c1)c(CC(=O)Oc1cccc(C)c1)c(C)n2C(=O)c1ccc(Cl)cc1
10176,0.5753277242184096,0.7424317407848829,0.0144262554682396,0.2858926298526084,0.4653356132729089,0.0118621935246749,0.009293041811937,0.041981125347566,0.3490454951300198,0.3407916207964792,0.0673376712917858,1.0,0.5393390532923363,0.3586793156213416,0.1518349472180331,0.9572956547854188,0.0,0.5164303176005607,0.0130888453871158,0.1102625256319485,0.8556516241654558,0.0115247779118753,0.0271954550747604,0.1196075422060594,0.0217606316467063,0.0226148550223327,0.0348051522627322,0.4880206977646547,0.2013402170660482,CCC(=O)N(c1ccccn1)C(C)CN1CCCCC1,2,2.329704711,CCC(=O)N(c1ccccn1)C(C)CN1CCCCC1
9359,0.5818470190166714,0.7605836029672433,0.0354401314356974,0.2889219591099438,0.4817013588149758,0.0243615874488421,0.0110472390310044,0.0232483710786242,0.3468508420700089,0.4931004137468557,0.0686389859456524,1.0,0.6211821317115537,0.3571401402878461,0.1648889991269147,0.949633716154955,0.0097736152339144,0.4925894968668398,0.03215459492466,0.1103412035345119,0.9953576675438872,0.0112791261380146,0.043629096805186,0.1298975551482263,0.0737783374074686,0.0045344860777466,0.0349775859611086,0.4852275402298803,0.1780825181705584,CCCN(CCC)c1c([N+](=O)[O-])cc(C(C)C)cc1[N+](=O)[O-],3,1.615411319,CCCN(CCC)c1c([N+](=O)[O-])cc(C(C)C)cc1[N+](=O)[O-]
9134,0.5735983152270181,0.7042389400441845,0.0127714325303351,0.2871841843762723,0.2920513742951754,0.0126340903972739,0.0060858570511101,0.0246270885617753,0.3524257668702757,0.2523168569432194,0.0389142321660431,1.0,0.5070753432179701,0.3617198920313657,0.0827229473008556,0.9720318422893978,0.0,0.6561438392984615,0.0115874355704818,0.0550633054280542,0.7110139388536288,0.0,0.0120558607343437,0.0213118718430335,,0.0,0.0347353015168935,0.4883122483166089,0.1506976248503435,CCC(C)NCCO,2,2.008200126,CCC(C)NCCO
12537,0.4414338270836755,0.7497204462560062,0.0104119242265286,0.2892432387890758,0.42994351697722,0.0235816948864559,0.0112733749534346,0.0059087712177403,0.3491933361135582,0.4009725823141937,0.0090982735100735,1.0,0.5049266387897957,0.3571587915731319,0.2738558005214087,0.9495832084775808,0.0060587090966886,0.397621027525348,0.0094466694204486,0.024338748829441,0.8556697495433055,0.0499856593337726,0.012881115916352,0.1920429937454242,0.088255949006193,0.0262564168272084,0.034807202145071,0.4880090809574159,0.0,O=C1c2ccccc2OC1c1ccccc1,2,1.845577567,O=C1c2ccccc2OC1c1ccccc1
4500,0.5753236932804746,0.7404509977498597,0.0349531859300461,0.3190983293154676,0.4827184296798231,0.0355865805740247,0.0113847629166704,0.0185009350145377,0.3411460484619748,0.3794143918725754,0.0095658209163945,1.0,0.6478913480918164,0.3570110752805304,0.3125225568337473,0.9489524767938096,0.0,0.5616039286276179,0.0317127925145022,0.0,0.8560569478091579,0.0230495558237507,0.0368271001243508,0.2319232399800466,0.0447012572688559,0.0112819549522427,0.0348250172640438,0.4879687195385899,0.1681490850413422,O=C=Nc1ccc(Cc2ccc(N=C=O)cc2N=C=O)cc1,3,1.464246364,O=C=Nc1ccc(Cc2ccc(N=C=O)cc2N=C=O)cc1
5547,0.5769787576648058,0.7043270295955435,0.0141808032621389,0.2966794821897495,0.2393144360165433,0.0,0.0054507866930114,0.0132945681030514,0.3253489624129287,0.3162883162540702,0.0192231771562905,1.0,0.5372881108321136,0.3620308545425334,0.1287538410077898,0.9744074815019712,0.0,0.5074883962219168,0.0128661482372802,0.0,0.7230430365242343,0.0,0.0116278969113353,0.0129087470659252,,0.0,0.0177832885270007,0.534875124773084,0.3647892800652634,CNC(C)C#N,0,3.243668352,CNC(C)C#N
8358,0.574894211821259,0.9375184996019282,0.0160810784061442,0.2307638372169675,0.3599949460183251,0.0237243870493498,0.2091826797883659,0.0256674832430969,0.3489207248199524,0.4196449561360162,0.0286976568648714,1.0,0.8336334216138473,0.3611650505819384,0.2904037201832078,0.969206657029443,0.0114842547810008,0.5563135545380509,0.0145902552037499,0.0,0.8558536419595988,0.0732600732600732,0.0368038140879692,,0.0072535438822354,0.0366989667211968,0.5909053222516002,0.4879712927176768,0.234796002850335,CC1(C)C(=O)N(Br)C(=O)N1Br,1,2.810826823,CC1(C)C(=O)N(Br)C(=O)N1Br
4608,0.5735996218532724,0.7482589696300884,0.0193788475623032,0.2833565862806205,0.5069277002590276,0.0468780054471241,0.0114509777232308,0.0354273236551427,0.3524439428430114,0.3882137801542573,0.0279555612722805,1.0,0.5584764713424015,0.35698125786097,0.1862691761250893,0.9487035745211296,0.0,0.3761202285818757,0.0175822991684775,0.0264315859727644,0.854139260949627,0.0385583542635208,0.0321369299710431,0.2704890152397775,0.1224792750576741,0.0176244198658647,0.0347871278242704,0.4881693287305163,0.0516643737611147,COc1ccc(CC2NCCc3cc(OC)c(OC)cc32)cc1OC,2,2.690731338,COc1ccc(CC2NCCc3cc(OC)c(OC)cc32)cc1OC
7907,0.5756275930124046,0.7397120497722276,0.0061758942180169,0.2928133317693808,0.4472441443612119,0.0,0.0660856983632125,0.0241469542906377,0.3526405214026659,0.3427739435002856,0.0482058353433089,1.0,0.581879454895872,0.3574446945397937,0.2050432794489861,0.950764143153567,0.0,0.477776310237537,0.0056033476410265,0.085352973795941,0.7186161726435475,0.0307832033890681,0.0259010553624535,0.1384459588995475,0.0349164124699611,0.0250985545021382,0.2040106043773273,0.5352824425696069,0.148677109991849,CCCCN1CCC/C1=N\c1ccc(Cl)c(Cl)c1,2,1.971,CCCCN1CCCC1=Nc1ccc(Cl)c(Cl)c1
2126,0.5959614846280166,0.9368252860642888,0.0246679467131178,0.266602842561458,0.4955801287122841,0.0343675026457437,0.066027435565025,0.0278369569070141,0.3526826964472281,0.3995997315663269,0.046986069655661,1.0,0.6856508690341393,0.3567624107344812,0.2397515472330931,0.9475553934017334,0.0057442031551818,0.3764594505349266,0.0223810635584849,0.0455362232165648,0.8558068039540078,0.0749400286151839,0.0471142655795045,0.1750399678063911,0.0491289163391381,0.0346100408244267,0.2040017874505386,0.4879883605106774,0.1685880865725938,CCC1COC(Cn2cncn2)(c2cc3cc(Cl)ccc3o2)O1,2,2.523453805,CCC1COC(Cn2cncn2)(c2cc3cc(Cl)ccc3o2)O1
9197,0.5741861170426497,0.9363791772031854,0.0526376214889447,0.1159549531747808,0.5070045177104988,0.0608547613685726,0.1356454558362736,0.0557635604566392,0.3472023044574449,0.4277791587095376,0.0622045333318389,1.0,0.7008961092454754,0.3572313381925829,0.2181543313322123,0.8493477942358513,0.0456887967347872,0.5215819166350718,0.0568452434403117,0.0207670701090875,0.8560065320170387,0.141335638245048,0.0558103990418954,0.1138613122938151,0.1501061030498724,0.1418175868499181,0.1745017014002389,0.48789931144368,0.1509068202143169,CC1(C)SC2C(NC(=O)C(N)c3ccc(O)cc3)C(=O)N2C1C(=O)O,3,1.56273819,CC1(C)SC2C(NC(=O)C(N)c3ccc(O)cc3)C(=O)N2C1C(=O)O
5423,0.5815750712572318,0.7459459763385947,0.0250875908074189,0.3337106691324016,0.3575046308747953,0.0248148841216949,0.0109663357004581,0.0102015890562109,0.3473412589144263,0.4655925817559834,0.0103079165089854,1.0,0.6711374319941064,0.3571959642121612,0.2327576593380426,0.9497968362066492,0.0048868076169572,0.5258286480302369,0.0227618038469136,0.0265388823119662,0.9952008188028426,0.0154168328399009,0.0238380998472931,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.0349593744412524,0.4852874734120742,0.1141329674447581,Cc1ccc(O)c([N+](=O)[O-])c1,2,1.658740857,Cc1ccc(O)c([N+](=O)[O-])c1
7406,0.996523074824018,0.9361518284815188,0.0113541439854312,0.2286699572308551,0.4278298645993056,0.032587057488373,0.2091795290769939,0.0101390340728975,0.3530514513518746,0.5010517920463458,0.009205005846731,1.0,0.8725377813180039,0.357358285621034,0.4314770793096453,0.950121583969591,0.0119117249191058,0.5745202645990501,0.0103015391246565,0.0,0.9966165180357572,0.0503355446142821,0.0480672900202549,0.042623743686067,0.1100425340609896,0.0135230294167005,0.5908965428678119,0.4131886406823528,0.1602667219631466,FC(F)(F)c1nc2c(Cl)c(Br)c(Cl)cc2[nH]1,0,4.58000215,FC(F)(F)c1nc2c(Cl)c(Br)c(Cl)cc2[nH]1
7062,0.5741383442364401,0.939853575581518,0.0184524634296007,0.0320361665144012,0.4038671578366594,0.0311759196087684,0.1359277167728624,0.0453591168923047,0.3457769371515806,0.4250447053094845,0.0648267136390072,1.0,0.6386900489482835,0.3613764766516673,0.1502032867431872,0.8460228417765091,0.0100431069485116,0.5362710343316675,0.0197518004346186,0.0528631719455289,0.8554661377252248,0.0425742342187291,0.0319601814370104,0.095687069288953,0.0217606316467063,0.048532351185778,0.1745514622239808,0.4879655457676859,0.0959268946180079,CN1C2CCC1CC(OS(C)(=O)=O)C2,2,2.2803526730000003,CN1C2CCC1CC(OS(C)(=O)=O)C2
5918,0.5815855494696176,0.7458793594612807,0.0376808725430036,0.3340218947276701,0.3574748821040364,0.012180793724421,0.0107043339672905,0.0050394769050991,0.347341448195779,0.4430091455436709,9.134120781371808e-05,1.0,0.7175033863065343,0.357393975536562,0.221986764822605,0.9509120136129328,0.0048868076169572,0.5252021715517206,0.0341876043892889,0.0514198157113353,0.9952007899347588,0.0154168328399009,0.0296661441749273,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.0349586025561099,0.4852883722538663,0.313887356559399,Nc1ccc([N+](=O)[O-])c(N)c1,2,1.686780925,Nc1ccc([N+](=O)[O-])c(N)c1
6360,0.6042923104370488,0.9410150049574808,0.0211682733229082,0.0247588080082457,0.4383862331407048,0.0237128306735713,0.1365657663464153,0.028393228274937,0.3415924999977934,0.4826796282182156,0.0073150520623366,1.0,0.7293445437609094,0.3567969017396526,0.3041567172608325,0.836212195877701,0.0083573849124949,0.3972205114945126,0.0222158366408649,0.0723364118576339,0.8558454228460654,0.0252848276055164,0.0307330598477731,0.1444141341499461,0.0823457121221682,0.0097704595929938,0.2040283741676443,0.4880210749762041,0.1335132094006223,C=S(=C)(Cl)c1cccc2c1C=CC(=[N+]=[N-])C2=O,2,1.917664665,C=S(=C)(Cl)c1cccc2c1C=CC(=[N+]=[N-])C2=O
8054,0.5769656302103254,0.7120946959573178,0.0094182386824758,0.2981299348535876,0.3393856085403106,0.0,0.0660272080442756,6.257541731269304e-05,0.3252550658146542,0.3194967075908542,0.0095658209163945,1.0,0.596463602876319,0.3572436500377546,0.2928661252877212,0.9499154512721444,0.0,0.502496624422268,0.0085451051525655,0.0219728006738215,0.7230255242989225,0.0125062767852494,0.0115409517947181,0.0904101117817165,0.0048356959214902,0.0060459814369954,0.2040017822044795,0.5348788203581842,0.1073993686908237,N#CCc1ccc(Cl)cc1,0,3.481717738,N#CCc1ccc(Cl)cc1
8954,0.6027384601012329,0.7474230558431919,0.0791702131871177,0.289951965319458,0.6650646370145185,0.0711731611480495,0.0661520793603209,0.0478560985118442,0.3468507106497516,0.4302014973431676,0.0792213143094543,1.0,0.6906721337302417,0.3569831595087971,0.2665079530121438,0.9488354574891714,0.0469283455324042,0.524764709337747,0.0718306064905442,0.1921468326040015,0.8565447515903757,0.0763907104675627,0.1126048457391873,0.0,0.4809377300274067,0.0254783801387356,0.2040282259586978,0.4879708574881299,0.1640796788734645,CC(=O)C(N=Nc1cc(C(=O)Nc2cc(Cl)ccc2C)ccc1Cl)C(=O)Nc1cc(C)c(NC(=O)C(N=Nc2cc(C(=O)Nc3cc(Cl)ccc3C)ccc2Cl)C(C)=O)cc1C,3,2.087142279,CC(=O)C(N=Nc1cc(C(=O)Nc2cc(Cl)ccc2C)ccc1Cl)C(=O)Nc1cc(C)c(NC(=O)C(N=Nc2cc(C(=O)Nc3cc(Cl)ccc3C)ccc2Cl)C(C)=O)cc1C
9871,0.4411032354762541,0.9378630207775228,0.0109622122369801,0.021242509358444,0.43465284545366,0.0335766908642588,0.1429070173286057,0.0207608148477113,0.3513543758398726,0.468517724088807,0.0277482026646801,0.8792563290227504,0.6725262886002591,0.3570074307826003,0.2047888020991394,0.8269885518366104,0.006668792743928,0.4476289189007697,0.034083439593398,0.1352759526725268,0.8541108087141843,0.0166750357136659,0.0383937768816092,0.0659836393778577,0.0512502846513989,0.0045344860777466,0.1748349807285652,0.4882527274545641,0.0,COP(=S)(OC)Oc1cc(C)c(SC)c(C)c1,2,2.465920924,COP(=S)(OC)Oc1cc(C)c(SC)c(C)c1
11345,0.4410204643301527,0.9379699239570028,0.0109622122369801,0.0599279337969208,0.6127641830023569,0.0335766908642588,0.1355712563201108,6.257541731269304e-05,0.3524262696436842,0.5207111832804129,0.2319314277692999,1.0,0.4645133822134413,0.3568740161990295,0.1518247479958729,0.8720908535427044,0.0085386108424209,0.4506465564899277,0.0148273199116395,0.0730162464883231,0.8543495293544795,0.0306339967058758,0.0284238449303455,0.2505753440736741,0.1113848676045516,0.0157079205457417,0.1650565800359479,0.4882690226814701,0.0,CC(C)(C)c1ccc(OP(Oc2ccc(C(C)(C)C)cc2C(C)(C)C)Oc2ccc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1,3,2.03271074,CC(C)(C)c1ccc(OP(Oc2ccc(C(C)(C)C)cc2C(C)(C)C)Oc2ccc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1
11112,0.4399133037341141,0.935644413341598,0.00365407074566,0.252963195497873,0.3028510335937628,0.011719501361781,0.066024381085159,0.0193641792178506,0.3524658694710768,0.2898329447717887,0.0197823962175663,1.0,0.5567766273871486,0.3604802297962257,0.1471460036510835,0.965661630573646,0.0,0.4934155666702315,0.0033153140209407,0.0494128546500534,0.8532406600828454,0.0155408083777263,0.0121652932097559,,,0.0446262054154015,0.2040017804981165,0.4882404103597837,0.0,CCC1(CCl)COC1,2,2.373189563,CCC1(CCl)COC1
12511,0.5756379264339844,0.7389983215243773,0.0061758942180169,0.2981275249342562,0.4589645590291848,0.0,0.0660274167625335,0.0241469542906377,0.3548183543475821,0.3217629231654829,0.0097486974477096,1.0,0.5543853131158842,0.3572591700393108,0.2437665746114303,0.950042313471923,0.0,0.4859826454402633,0.0056033476410265,0.103574988413842,0.7179767353438203,0.0346052354515135,0.0201118630866298,0.1945276070706831,0.0256924896526316,0.0261639408020706,0.204001785658845,0.5352841774817789,0.1412895977061795,Clc1ccc(CN2CCN=C2c2ccccc2)cc1,1,2.830529326,Clc1ccc(CN2CCN=C2c2ccccc2)cc1
2436,0.5828577721859658,0.7392108578976776,0.0487737286961341,0.2598212247132714,0.4282655590881772,0.0725460872770817,0.0065280365359692,0.0483857791210966,0.3468283177147044,0.3948053435101336,0.0361190704168532,1.0,0.7230128656252518,0.361428889085995,0.2193511885863957,0.9703722354801316,0.0343326459450321,0.5029345959894829,0.0442520788060558,0.0,0.9953608830868902,0.0514538189353027,0.062818102845934,0.0554854058182344,0.0575264994862477,0.0337086887272966,0.0350437340270148,0.484704081610344,0.1567433726514354,O=[N+]([O-])O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O[N+](=O)[O-],2,2.4998416,O=[N+]([O-])OC1COC2C(O[N+](=O)[O-])COC12
6471,0.5880270604326243,0.941203969475632,0.0310813753241354,0.0315779648439159,0.4558288089461052,0.0326887160952503,0.1359127287070427,0.0329641913214694,0.3468441966329263,0.4383464901056808,0.0262640114794983,1.0,0.7746244808521623,0.3574705826387505,0.2285608525929185,0.8463992907457271,0.0159353717681372,0.555002805079656,0.0312099279826152,0.0792362395844009,0.8557267002704586,0.016169280448253,0.0510511576356623,0.0879930585542454,0.011514283189158,0.0182132843724369,0.2040017882848882,0.4879330002081709,0.2023775849366529,O=C(NN1CCCC1)NS(=O)(=O)c1ccc(Cl)cc1,2,1.869762454,O=C(NN1CCCC1)NS(=O)(=O)c1ccc(Cl)cc1
10105,0.4426074115175866,0.7305792578640337,0.0208238484530572,0.3221207867497998,0.4632163029059807,0.0471633897729119,0.0111419774272814,0.0254887345313112,0.348888577155148,0.4237830892348989,9.134120781371808e-05,1.0,0.5463669036353905,0.3572669296102381,0.2432361111759569,0.9501163939258318,0.0118500928581839,0.4166475755413675,0.0188933388408972,0.0,0.8568421098931509,0.0103605389184842,0.0250534450756962,0.1577436930083338,0.0264851882802559,0.0139625960406593,0.03485793698185,0.4878631538619145,0.0,O=C(OCCOC(=O)c1ccccc1)c1ccccc1,3,1.704279081,O=C(OCCOC(=O)c1ccccc1)c1ccccc1
5321,0.5961299470782702,0.7636189522308384,0.0235634117856647,0.3100035185822072,0.5140870316727217,0.0244962839219488,0.0110860236616526,0.0206616962840889,0.3491286956088699,0.4058482419602012,0.0491308074672149,1.0,0.5732734243184133,0.3572498451849746,0.2091947733137226,0.949997851796944,0.0058633814946676,0.4312892079938506,0.0213789263842244,0.0800801536032634,0.8556576056091686,0.0514976657622134,0.0336486350998189,0.2441452749222556,0.0752348684251875,0.0297048208892991,0.0348064570697359,0.4880121871766139,0.1581381779804471,CCCCn1c(C)c/c(=N\C(=O)c2ccccc2O)n1-c1ccccc1,2,2.589,CCCCn1c(C)cc(=NC(=O)c2ccccc2O)n1-c1ccccc1
2058,0.4422530218298603,0.7069586131441576,0.0147667214315406,0.2899081917275221,0.3318543912398896,0.0244962839219488,0.0660243803058135,0.0172029765039333,0.3473368216284627,0.3931999224359081,0.0474637397507181,1.0,0.5808767303977438,0.3612999724534602,0.1465505457645017,0.9697710286921194,0.0059250464290919,0.5803291037873797,0.013397747885275,0.0538131216151038,0.855653669979041,0.0,0.0168979363049079,0.0258710025613917,,0.0,0.2040017813297018,0.4879530469015586,0.0,O=C(O)CCCCCCCl,2,1.961241749,O=C(O)CCCCCCCl
5999,0.1825354594644133,0.7718051207740864,0.0,0.2255744766266282,0.4970168068593945,0.0,0.2095121550614792,6.257541731269304e-05,0.3542272481695472,0.3532547616384037,0.0190403006249754,1.0,0.5578543145596327,0.357164804406757,0.5676120128581632,0.9479980696841322,0.0,0.6040003868436024,0.0,0.1956706139037065,0.6128187087866837,0.0371647165238033,0.0583612002260558,0.1116953048231285,0.2917741280377345,0.0068017291166199,0.5909751467098717,0.7856147415245065,0.0,Brc1c(Br)c(Br)c(CCc2c(Br)c(Br)c(Br)c(Br)c2Br)c(Br)c1Br,3,2.191370801,Brc1c(Br)c(Br)c(CCc2c(Br)c(Br)c(Br)c(Br)c2Br)c(Br)c1Br
2846,0.5772369437059066,0.9363808380547984,0.0446327124448227,0.1159545077509637,0.5344095535749861,0.0594112875862039,0.1356455105180566,0.0558142420498032,0.347199661268315,0.4293595527901792,0.0635058479857055,1.0,0.7373450131448354,0.3571177692690267,0.2575315838980802,0.8493474967445508,0.0396917525725229,0.4439334727090106,0.049582442844058,0.0451058189385285,0.8573418809655462,0.1685342419117262,0.0635891498112344,0.1139684776612719,0.2355173357149334,0.1517521480958179,0.20400179214737,0.4868961943925542,0.1362490575425419,Cc1onc(-c2ccccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O,3,1.764314646,Cc1onc(-c2ccccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O
10597,0.5956325279530186,0.9378579015897738,0.0211682733229082,0.0157234993087159,0.4232169467419685,0.0341039619379535,0.1437066575122147,0.0314241118355628,0.3513586120419387,0.3938955591861234,0.0187967514220974,0.8991589991800112,0.8279343395937605,0.363745715659873,0.2301125020869196,0.8234996138858653,0.0056513233957859,0.4080505850297237,0.0534868267452093,0.0622072743309023,0.8538045175375897,0.0155408083777263,0.0587779793153955,0.0233287394257254,0.0072535438822354,0.014866135620741,0.1749165983550697,0.4881756795789338,0.1583518798149266,CCOc1nnc(CSP(=S)(OC)OC)s1,2,2.594,CCOc1nnc(CSP(=S)(OC)OC)s1
12243,0.9965979950658708,0.9368276908445538,0.0160494071537441,0.2600242148505945,0.5372695382096392,0.0679456939064463,0.0660276166100827,0.0358721178429913,0.3490847399165943,0.467712679972601,0.0553677613907235,1.0,0.6760086601824051,0.3570350451928169,0.2278727783645834,0.948877183815699,0.0279717121296474,0.5276806544948631,0.014561520087642,0.1096917226253821,0.9966668172820168,0.0380127565606249,0.0478055721958832,0.2314512144351652,0.0385303263508566,0.0234492578876841,0.2040017905942586,0.4131276115714043,0.0463134959917405,O=C(CCCN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1)c1ccc(F)cc1,1,3.357219225,O=C(CCCN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1)c1ccc(F)cc1
7728,0.573247016806061,0.7270760942822935,0.0422375739820661,0.2848406837943328,0.4979289165474934,0.0599401723330797,0.0073163514639461,0.0294351383271993,0.3471983269784652,0.4217184425808093,0.1518658930764228,1.0,0.5362571227252151,0.360947713893043,0.1268980176998177,0.9681393920451116,0.0237721834495402,0.4779199872836007,0.0383218692193027,0.0561790697707233,0.8573868091416287,0.0,0.0352288906114027,0.1077693075924036,0.0316580526978606,0.0,0.0348794999070335,0.487831860765617,0.0436981251114478,CCCCCCCCCCCCCC(=O)OC(=O)[C@@H](N)CCC(=O)O,2,2.252235117,CCCCCCCCCCCCCC(=O)OC(=O)C(N)CCC(=O)O
1921,0.5740785550942047,0.7445854439927374,0.0235436172529147,0.3025370922366532,0.4591070752393236,0.0227906934468565,0.0116598196641916,0.0242192931670989,0.3473794915341447,0.4158550361963333,0.0381721365734523,1.0,0.5801824507269845,0.3566458813123821,0.1950528355961325,0.9470821910277624,0.0058633814946676,0.3816715341910168,0.021360966936657,0.052195141998033,0.8559768705571228,0.0476214186479047,0.0255903033954924,0.1717516202766619,0.0628104440521866,0.0330542889563101,0.0348178664038472,0.4879628191410358,0.1293502474036794,NC(=O)c1cc2cc(CN3CCCCC3)ccc2o1,1,3.014219705,NC(=O)c1cc2cc(CN3CCCCC3)ccc2o1
4775,0.5740476361970697,0.7516243354499814,0.0085908272135236,0.2854716294770141,0.5168508209269338,0.023439002723562,0.0116496989198798,0.0210529477076623,0.3524453607766611,0.3485941871574621,0.0184810815636996,1.0,0.517219778092538,0.3568920294492547,0.2188256397090147,0.9483042274908452,0.0,0.3745233866079822,0.0077944002442484,0.0535126528546587,0.8537540566341656,0.0390496578112422,0.0202630398866981,0.3704602741123936,0.1014178258656448,0.0252880485976612,0.0347669233155069,0.4881715948535963,0.0553839889312034,COc1ccc(C2c3ccc(OC)cc3CCN2c2ccccc2)cc1,2,2.538375139,COc1ccc(C2c3ccc(OC)cc3CCN2c2ccccc2)cc1
11591,0.5763653031855258,0.7107579390525951,0.0129020764464854,0.1191773011744738,0.2393144360165433,0.0128832962891735,0.1356641838107993,0.0167489911328565,0.352411575021067,0.2813623147737921,0.0103079165089854,1.0,0.7104019331675041,0.363451546363271,0.1603833484953019,0.849031439545561,0.0,0.6335735705508512,0.0207934483935274,0.0,0.7288285616804084,0.0,0.017667736241168,,,0.0,0.1745026030297956,0.4877002451701856,0.1894812671319534,CSC(C)=NO,1,2.322888833,CSC(C)=NO
10323,0.5735997676980367,0.7107413209465,0.0120707060709831,0.0919121361135883,0.421850883020932,0.023439002723562,0.6409410281516841,0.0352562311607931,0.352425817742421,0.3110946286645241,0.0292500806086,1.0,0.58443518547327,0.3574515998351627,0.1671179984254433,0.4912721086804433,0.0094490188034439,0.5033847888592773,0.0109516711265961,0.1096715761566397,0.8539789684458454,0.0063445084526332,0.0264362802695602,0.0687970880728304,0.0036267719411177,0.0069812980203296,0.1399081205174998,0.4882009597830411,0.0793624977145631,CCOC(OCC)[SiH2]CNc1ccccc1,2,1.901986564,CCOC(OCC)[SiH2]CNc1ccccc1
6713,0.9956562260267549,0.7613244672684213,0.0147983926839406,0.2899169699062907,0.427618425109767,0.0345867395454742,0.0660917648275951,0.0120055346543455,0.3489151485268361,0.4309339973680564,9.134120781371808e-05,1.0,0.8031220889830191,0.3574421747365341,0.3784899992062862,0.9510425218382575,0.0175008525875077,0.54331001037997,0.0134264830013828,0.0,0.995192441279332,0.0630217550295906,0.0365704530347021,0.1107189079228985,0.0880956398061558,0.027851512519619,0.2040106128955141,0.4132596196003076,0.0864083505318781,O=C1C(Cl)=C(Cl)C(=O)N1c1ccc(F)cc1,3,1.4150151009999998,O=C1C(Cl)=C(Cl)C(=O)N1c1ccc(F)cc1
8112,0.5959029119394057,0.9349818978471538,0.0296680456857815,0.2704749898725584,0.5426767755054865,0.0472699035019176,0.0112514449779451,0.0279280677788353,0.3490969676839607,0.4203643140821091,0.0589715070170204,1.0,0.5951862634141453,0.3570967875035148,0.206360989925309,0.949284831619994,0.0055595223406923,0.4157305493357772,0.0269176200140083,0.0308318529378149,0.8566681479542758,0.0519243031754663,0.0464013156051884,0.2105266940111722,0.067051759672184,0.0292730655803121,0.0348446867457205,0.4877171091763677,0.1243755685773449,Cc1nn(C)c(Oc2ccccc2)c1C=NOCc1ccc(C(=O)OC(C)(C)C)cc1,1,3.102350254,Cc1nn(C)c(Oc2ccccc2)c1C=NOCc1ccc(C(=O)OC(C)(C)C)cc1
8805,0.4410080337738591,0.7054446930291498,0.0109622122369801,0.0599295534566099,0.5194347955939683,0.0335766908642588,0.1355710570594472,0.020098969839341,0.3524210606970978,0.3525971143310198,0.1750845495178147,1.0,0.4632341036007011,0.3607653360508596,0.1015145465633702,0.8720939294446245,0.0085386108424209,0.5401692762554604,0.0148273199116395,0.0,0.8539664063266456,0.0,0.0276685296684041,0.0858321285973135,0.0031086616638151,0.0,0.1650565712305864,0.4882693823308511,0.0,CC(C)CCCCCOP(OCCCCCC(C)C)OCCCCCC(C)C,3,1.658056007,CC(C)CCCCCOP(OCCCCCC(C)C)OCCCCCC(C)C
2315,0.5740487201641093,0.958543660957206,0.0412280528118133,0.2374899034785711,0.6066535685612212,0.0725742627303536,0.0660655117206641,0.0717447053836612,0.3488695137819217,0.4012345575520867,0.1135920984907331,1.0,0.5787103973196661,0.3572259395083386,0.189833313416171,0.9499833267403268,0.0405912223861662,0.4195682031964003,0.0374059373933657,0.2349490178982534,0.8566643991358669,0.1075765578488566,0.0548277546966542,0.4085698601766299,0.1176076580663804,0.0796640617892193,0.2040105952760104,0.4878975834884678,0.0311987384830028,C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCCc1ccc(N(CCCl)CCCl)cc1,2,3.086394756,CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)CCCc1ccc(N(CCCl)CCCl)cc1
8113,0.3453922758011767,0.7701157017987548,0.0,0.2722585092351554,0.3738548572876559,0.0,0.1355732936584704,6.257541731269304e-05,0.3541762894960891,0.3744492354416087,0.0073150520623366,1.0,0.6290768411273027,0.3574588793376593,0.5620359827092505,0.8506928738141283,0.0,0.6340354740843201,0.0139365313122968,0.0214165510182173,0.6119327688958004,0.0195360195360195,0.0347310036455688,,0.1323839235092896,0.0034008645583099,0.2040369895749329,0.7859118199255914,0.0,Sc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,3,1.450830492,Sc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
1579,0.6024061819057904,0.7358971206386484,0.0451434113897741,0.2900094232035271,0.4531900892073287,0.0359051807737709,0.0106948710824806,0.0300891450097819,0.34685064081017,0.4271720895744376,0.0192231771562905,1.0,0.7103135203946972,0.3574279067473427,0.2271578901551323,0.951018709314918,0.0224875988884917,0.5243413969035277,0.040958316122196,0.0839096175617474,0.9952014958058156,0.0094099417609976,0.0491058966126833,0.084368598987593,0.0466451245037715,0.0060459814369954,0.0349611446836947,0.4852861225674418,0.2607994554216428,CNC(=O)C(N=Nc1ccc([N+](=O)[O-])cc1)C(C)=O,2,1.87793216,CNC(=O)C(N=Nc1ccc([N+](=O)[O-])cc1)C(C)=O
6785,0.6043745423051667,0.7655264237395724,0.0351669668837467,0.1126806032478632,0.4785080216349969,0.0,0.1358732662947245,0.0303980294240151,0.3491463985533737,0.4889513642739701,0.0664126991678798,1.0,0.685992028477738,0.3598702046072879,0.2204071215433226,0.8451279505960082,0.0,0.5126055789494188,0.0420502505342935,0.0280895348853616,0.8556907367327337,0.0660295953300515,0.0545458915431219,0.1141135224995138,0.0742238412906308,0.0521389935095762,0.1745125538642199,0.4880195847888772,0.3731792543686436,O=c1c2n[nH]nc2nc2sc(CCC3CCCCC3)nn12,3,1.608353422,O=c1c2n[nH]nc2nc2sc(CCC3CCCCC3)nn12
2190,0.5798354850276255,0.936116419416992,0.011651061976682,0.118709832594031,0.3360090477576718,0.0,0.13566406116342,0.0183095190598906,0.3418242663964713,0.2876875556950348,0.039656327758634,1.0,0.5898481119876883,0.3600998306680992,0.1288886657671243,0.8490514916917121,0.0,0.5833473627585277,0.0196584113072681,0.0251673370741379,0.8585606254049661,0.0,0.0180124385679018,0.0129087470659252,,0.0,0.1745026033232516,0.485898474791802,0.1162946927714645,CSCC(N=O)C(C)(C)C,2,2.29746304,CSCC(N=O)C(C)(C)C
5915,0.5732448906654255,0.705126442438604,0.0139551455887883,0.2753895184692079,0.3811716553248035,0.011719501361781,0.0072370417221094,0.0200361680415343,0.3524254231709666,0.2461743179072123,0.0678968903530615,1.0,0.4642463929347135,0.360771495586991,0.0874781363182539,0.9672668403210428,0.0,0.4934295348330468,0.0126614105350119,0.0578070073658518,0.8532392892837912,0.0,0.0122690911546029,0.0494807490801365,,0.0,0.0347525505069011,0.48824037369086,0.0821428649126467,CCCCC(CC)COCCCN,2,2.506931823,CCCCC(CC)COCCCN
1935,0.5735982324153654,0.754994490836625,0.0136186385320374,0.2288542959944326,0.4505139748711702,0.0226480012839626,0.2091795418310678,0.0204817560767915,0.3526827278709043,0.3908919399008499,0.0277726847409654,1.0,0.6151344435851452,0.3567516269660102,0.219120541779693,0.9473306682029108,0.0,0.3697262609467052,0.0123560999263662,0.0494528239455797,0.8557398420052724,0.0488496775172081,0.0258184595368938,0.1907296220528614,0.0962106536458378,0.030853557235748,0.5908965429576543,0.4880020061469183,0.0696697847335051,COc1cc(Br)c2oc(C3CCNCC3)cc2c1,1,3.000267499,COc1cc(Br)c2oc(C3CCNCC3)cc2c1
13271,0.4427732515039415,0.9392090990265528,0.0638215324927254,0.2524362909925799,0.6423458244085675,0.1328582554473507,0.0095324794285021,0.0988086045217785,0.3471488703621646,0.4053023660943682,0.2944009562249659,1.0,0.5057201538455035,0.3590430756170175,0.1381888585261869,0.958715784495383,0.0762634469363917,0.4971657285240664,0.0579048508467879,0.1316471404967074,0.8561455041486218,0.1056492984393187,0.0690667060524433,0.344341198180026,0.3641824532714835,0.0531743453209043,0.0348814982137947,0.4878918531373303,0.0,CC[C@@H](C(=O)O)C1OC([C@@H](C)[C@H](O)[C@H](C)C(=O)[C@H](CC)C2O[C@]3(C=C[C@@H](O)[C@]4(CC[C@@](C)(C5CC[C@](O)(CC)[C@H](C)O5)O4)O3)[C@H](C)C[C@@H]2C)[C@@H](C)C[C@@H]1C,0,4.617,CCC(C(=O)O)C1OC(C(C)C(O)C(C)C(=O)C(CC)C2OC3(C=CC(O)C4(CCC(C)(C5CCC(O)(CC)C(C)O5)O4)O3)C(C)CC2C)C(C)CC1C
6355,0.4422704858390167,0.7284403837265957,0.0104119242265286,0.2918514332408773,0.3859691021920829,0.0235816948864559,0.0109484054761592,0.0060968568336358,0.3490314061834634,0.3902521773539917,0.0390059038209979,1.0,0.5055086404785324,0.3572420779291122,0.1794735031880835,0.950018099141714,0.0,0.4168350377444983,0.0094466694204486,0.0280895348853616,0.8565470393634882,0.0051802694592421,0.0122502089530644,0.086805856851233,0.0239506741958061,0.0069812980203296,0.0348392878787175,0.4879543663121061,0.0,CCC(=O)OC(C)c1ccccc1,3,1.5349799,CCC(=O)OC(C)c1ccccc1
672,0.4414066887045038,0.7394887164578142,0.0147667214315406,0.3392556280565716,0.3209322736647308,0.0244962839219488,0.0109132662861353,0.0115792732019162,0.341840965402269,0.3740104958374232,9.134120781371808e-05,1.0,0.5570410521950523,0.3572535096721697,0.2472367648226049,0.9500093977294936,0.0,0.5417749081554686,0.013397747885275,0.0,0.854611920271199,0.0125062767852494,0.011571508947962,0.0732731466857112,0.0145070877644708,0.0060459814369954,0.0348062171478197,0.4880127676710407,0.0,O=Cc1ccccc1O,2,2.380933752,O=Cc1ccccc1O
10018,0.5755775803061851,0.7399963571997031,0.01093845879768,0.1207313294481995,0.5186045736735361,0.0,0.1355421432459542,0.0108221844331126,0.3545260375555347,0.3229727668933662,0.0398392042899491,1.0,0.5360359286859474,0.3569981591034154,0.2167938580290256,0.8521855870023586,0.0,0.5549157923417314,0.019011871194842,0.1103465706897025,0.714708988810884,0.0288820090740949,0.0277814545081812,0.2055472651906144,0.0297797816329216,0.0191985695559065,0.1745026604877913,0.5353043742293272,0.1461961651939753,Cc1ccc(/N=C/NSN(Cc2ccccc2)Cc2ccccc2)c(C)c1,2,2.55388187,Cc1ccc(N=CNSN(Cc2ccccc2)Cc2ccccc2)c(C)c1
10147,0.5815814854802099,0.9378668787627634,0.0291494289277301,0.0208924871792242,0.4972999914487811,0.0345652543005936,0.1429085318235849,0.0116554732479684,0.3473169205248012,0.4342380060026071,0.0863783023639023,0.8839418654897179,0.6761741077311927,0.3572407765170839,0.181093826688545,0.8270247711035134,0.0114799567110164,0.4389571852334166,0.0414970995492178,0.1060482329086632,0.9952014707212036,0.0280821380245921,0.0520970976738587,0.0959469286811836,0.0239506741958061,0.0138395559296488,0.1748346445374063,0.485286273057227,0.105342689791256,CCCCCCCCCNP1(=S)OCc2cc([N+](=O)[O-])ccc2O1,1,3.17310115,CCCCCCCCCNP1(=S)OCc2cc([N+](=O)[O-])ccc2O1
3800,0.5962996462317427,0.7566542839677399,0.0183376551396504,0.333503895413351,0.4165015831969004,0.0,0.0081581004593435,0.0330897561051514,0.352465869471076,0.3911234521207503,0.0307410671113289,1.0,0.5686047385017109,0.3596619912426662,0.1739051710453208,0.9622692910440476,0.0,0.4814941476235577,0.0166376322264327,0.1087118730585531,0.736317486730486,0.0307533422422592,0.0348636171607189,0.0608736439256947,0.0217606316467063,0.0084647696465025,0.0188410019154741,0.527535903121352,0.4374952375827046,CCN(CC)c1cc(C)nc2ncnn12,1,2.9412470410000005,CCN(CC)c1cc(C)nc2ncnn12
7654,0.4399677203718022,0.94164181298512,0.0049605099071636,0.2398755704925713,0.4351132225618546,0.011719501361781,0.0098271542768627,0.0118950021994728,0.3541407884580944,0.3051437810789114,0.0961273302587531,1.0,0.4309371199256104,0.3595549078958607,0.1352032304151124,0.9613322240324594,0.0,0.5110081217540166,0.0045006375603886,0.0,0.853761324523911,0.2402622537687028,0.0066503278307436,0.0999473633995641,0.0355349626767267,0.2212689355968104,0.0347536953794827,0.488243412985372,0.0,CC1CCC2C(C)(C)C3CC12CC1OC13C,2,1.644154876,CC1CCC2C(C)(C)C3CC12CC1OC13C
11458,0.4399676862569097,0.9369949119013156,0.0049605099071636,0.2455679288861847,0.4295698584145909,0.011719501361781,0.0099557574599155,0.0118950021994728,0.3491311136548883,0.2968376603827506,0.0953852346661622,1.0,0.4309371199256104,0.358307256071143,0.1352032304151124,0.9552343641997736,0.0,0.5106202582390078,0.0045006375603886,0.0,0.8537608350285263,0.1211860567078696,0.0065965292820903,0.1194173077088863,0.0406773778846502,0.1980419732191298,0.0347536950348028,0.4882434134356153,0.0,C=C1CCC2OC2(C)CCC2C1CC2(C)C,3,1.468063617,C=C1CCC2OC2(C)CCC2C1CC2(C)C
9675,0.4402773215427478,0.7046109701174029,0.0233258773926641,0.2788384959268914,0.427961225232494,0.0487071835181099,0.066064274532372,0.0613308239358363,0.3524253392037732,0.308758320176745,0.0465286449380761,1.0,0.5992065665343869,0.3616880108837667,0.1436946664468687,0.971724101512767,0.0121174181933772,0.4963477924645859,0.0211634130134156,0.0578070073658518,0.8533973221459081,0.0,0.0359271262684357,0.0584098322749208,0.001450708776447,0.0,0.2040105743448037,0.4881905410738498,0.0,OC(CCl)COCCCCCOCC(O)CCl,2,2.10940048,OC(CCl)COCCCCCOCC(O)CCl
6226,0.5771404797149942,0.7157687923071123,0.0188364773649517,0.35238272688543,0.3397758610001854,0.0,0.0111299774838083,6.257541731269304e-05,0.325194013291594,0.3533367007240416,9.134120781371808e-05,1.0,0.5372881108321136,0.3570424448439317,0.3318311827469301,0.949161395410142,0.0,0.5117985058733899,0.017090210305131,0.0,0.7233270191329167,0.0103605389184842,0.0115003285363009,0.095687069288953,0.0072535438822354,0.0060459814369954,0.0177938961824276,0.5348319085304192,0.2164723302550914,N#Cc1cccc(C#N)c1,2,2.173165933,N#Cc1cccc(C#N)c1
2926,0.581574770585733,0.9365758179946514,0.033096458758091,0.2180218610625906,0.3178799619662712,0.0374489745189689,0.2091794253487421,0.0332179095280838,0.3473105286335752,0.440147675121071,0.0066550365435856,1.0,0.7881643959197243,0.3626263566671561,0.2132012064449559,0.9749609972541994,0.0224178118835179,0.5165708209076763,0.0300281963326807,0.0912279248202536,0.9952006985727349,0.0,0.0346408705805814,,,0.0,0.5908965418057593,0.4852865210088145,0.1367654160646826,O=[N+]([O-])C(Br)(CO)CO,1,2.861671243,O=[N+]([O-])C(Br)(CO)CO
540,0.440492691826448,0.9375316881992812,0.0172291613056473,0.2638105539717863,0.5085469996934767,0.0468780054471241,0.0115986380622867,0.0391185845952413,0.3544831285261106,0.3587347465251698,0.0465286449380761,1.0,0.5156776212917084,0.356869551705087,0.1977871259623779,0.948179052285358,0.0,0.3826132184477168,0.0156319031626587,0.0236892679203112,0.8540111732810456,0.0384076240814599,0.0259640840130607,0.2314514506296176,0.0395860441564838,0.0225639099044855,0.0347827069965222,0.4881898944405498,0.0,CC(C)(c1ccc(OCC2CO2)cc1)c1ccc(OCC2CO2)cc1,2,2.532013792,CC(C)(c1ccc(OCC2CO2)cc1)c1ccc(OCC2CO2)cc1
13085,0.5959618398760271,0.9361317362920144,0.0201666699657554,0.2562409767531772,0.465732319340211,0.0126340903972739,0.0660273977011339,0.0263202709174498,0.3530414785932256,0.352998251423545,0.0397479994135888,1.0,0.6255879225898815,0.3570627652326594,0.2083217130849982,0.9490568368124308,0.0060587090966886,0.5149947003202768,0.0182970851816597,0.0219728006738215,0.7341626017504501,0.021916218546247,0.0323037300661366,0.137257343090867,0.0305022958324329,0.0092905955531132,0.2040017861478364,0.4883120747393614,0.1940917554771662,CC(C)(C)C(O)/C(=C\c1ccc(Cl)cc1)n1cncn1,1,2.831590041,CC(C)(C)C(O)C(=Cc1ccc(Cl)cc1)n1cncn1
3450,0.439978705239529,0.7033547211507698,0.011662938696332,0.2859494085425062,0.2911396765264202,0.0243535917590549,0.0065565986875132,0.0252610819904528,0.3524243310680355,0.285220422084975,0.0205244918101572,1.0,0.4834678753255075,0.3613060544805357,0.0910319000786499,0.9698626918127964,0.0,0.4965879328780282,0.0105817065067078,0.0289035036829259,0.8532392070251656,0.0,0.0120780657150192,0.0169152438915214,,0.0,0.0347571075172529,0.4882129248919382,0.0,CC(C)COCCO,1,2.470469295,CC(C)COCCO
6916,0.5771239670386852,0.7616048499154419,0.0220233971377105,0.2860972286307769,0.4334620492065979,0.0,0.0077749683334762,0.0259016826218149,0.6349337812760307,0.4067270018642192,0.0558197813367473,1.0,0.5793150291549014,0.3599167533134296,0.2093131022987591,0.9639811328021424,0.0,0.4839924821601338,0.0199816813634812,0.0528631719455289,0.720096182904051,0.0868755259451577,0.0344963213515294,0.1238290928843209,0.0599266313583953,0.0562741080865637,0.0177840228223431,0.5351094463770076,0.4058307467381671,c1nc(NC2CC2)c2ncn(C3CC3)c2n1,1,3.219019984,c1nc(NC2CC2)c2ncn(C3CC3)c2n1
5686,0.5743313557658636,0.7409773371993478,0.0208436429858073,0.3082788837709313,0.5265397100229444,0.0237243870493498,0.0113245356919466,0.0499134779961346,0.3488795503580246,0.3482908794393621,0.0379892600421372,1.0,0.5582807943767655,0.3570203025171333,0.1967120081680367,0.9489541248705916,0.0,0.4758488844857873,0.0189112982884646,0.2448065632200613,0.8558187893193211,0.0409440733336262,0.0334259933260578,0.2530927437098124,0.0527103054816989,0.0299017672387887,0.0348148771619427,0.487971192799574,0.1453176138393997,O=C1CCc2cc(C(=O)CCCN3CCN(c4ccccc4)CC3)ccc2N1,2,2.877933146,O=C1CCc2cc(C(=O)CCCN3CCN(c4ccccc4)CC3)ccc2N1
8216,0.4394283131531669,0.7564386674575286,0.008008867950672,0.2963242457888796,0.4034180310366568,0.0126340903972739,0.066027342552961,0.0052246875684245,0.354520296571282,0.3538522977118,9.134120781371808e-05,1.0,0.5505208826029978,0.356692066368423,0.2822513777836058,0.947230016926428,0.0,0.6019965458544034,0.0072663924857671,0.024338748829441,0.7122083805029351,0.020597102299143,0.0117880195812638,0.1604294987403073,0.0615483608011545,0.0122172715355769,0.2040017837684301,0.4883122034330143,0.0,Oc1cccc(Cl)c1-c1ccccc1,2,1.766956437,Oc1cccc(Cl)c1-c1ccccc1
10662,0.4423243497504134,0.7403022765917885,0.0177200657178487,0.3201011342456479,0.4541278443772457,0.047020697610018,0.0111793892458271,0.0266416410887282,0.3491063599445975,0.4148271486492315,0.029998971518738,1.0,0.530455768197194,0.35705947586877,0.175602215072014,0.9490698829803452,0.0,0.377876716260205,0.01607729746233,0.0265811120099755,0.8565580123616855,0.0126890169052664,0.0251725191611905,0.1454465910406849,0.0305022958324329,0.0052359735152472,0.0348438311423219,0.4879291453822643,0.0,CCCOc1ccc(/C=C/C(=O)OCC)cc1OC,2,2.432,CCCOc1ccc(C=CC(=O)OCC)cc1OC
2229,0.9956564277440918,0.7405121464427177,0.0157247768166432,0.2635871975495126,0.5007923471389751,0.0460208565814674,0.0111708876585882,0.0268402500002991,0.3548172115704125,0.4557776432536997,0.0182982050323845,1.0,0.6049905723361243,0.3571949734463648,0.2133882469027122,0.9497904422678656,0.0,0.3806382127849417,0.0142669851475368,0.0810600031700924,0.9951928256702957,0.0482448495142666,0.0329983326855536,0.2973310361337896,0.0779767283742982,0.0315122031288142,0.0608287849992964,0.4132595335599346,0.0528891820851756,Fc1ccc(C2CCNCC2COc2ccc3c(c2)OCO3)cc1,1,2.899637262,Fc1ccc(C2CCNCC2COc2ccc3c(c2)OCO3)cc1
2405,0.5769673832093567,0.7425250769606083,0.0234842336546645,0.2692280438628329,0.5374726219745798,0.0353011962482369,0.0660276622563525,0.0060968568336358,0.3253582422693152,0.4111767052021466,0.038263808228407,1.0,0.5805079406098537,0.3572003033859651,0.2490310357354371,0.9496953161356776,0.0178577838079798,0.4115107455835564,0.0213070885939548,0.0463115495032625,0.8565734267008579,0.0273101298413936,0.0311389401586324,0.3411868912066544,0.1374446654481673,0.0190732608943206,0.2040017900422683,0.4879393640750818,0.0363280660882116,CC(C)[C@@H](C(=O)O[C@@H](C#N)c1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1,1,3.678671477,CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1
4559,0.5749344992057848,0.7459027179474457,0.0233140006730141,0.3351522291889306,0.4558618644635136,0.0362157852837298,0.0111590241399824,0.0247284037155184,0.3473529044403907,0.4283666891580784,9.134120781371808e-05,1.0,0.5910517285854273,0.3572280787931953,0.246426421491785,0.9499953677977696,0.0059250464290919,0.3750929277777852,0.0211526373448752,0.027187367914746,0.8556735546921459,0.0197704806794818,0.0244815230424715,0.1847451604142704,0.0450107304231596,0.012091962873991,0.0348406443190632,0.4879375964214485,0.0675793255120296,COc1ccc(C=Nc2ccccc2C(=O)O)cc1,1,2.7080348780000003,COc1ccc(C=Nc2ccccc2C(=O)O)cc1
105,0.5737884778677171,0.5127524528485696,0.0095251291593261,0.3187306132202385,0.2433605308500427,0.0,0.0037304934965732,0.0265265607887901,0.6429846483398787,0.2265307235024587,9.134120781371808e-05,1.0,0.5061179535012578,0.3638097322185957,0.0948903434796412,0.982721163552381,0.0,0.6510368691282822,0.0086420861694294,0.1145268778211588,0.57001219991071,0.0,0.013082863930992,,,0.0136034582332398,0.0174737199036536,0.5356386174172769,0.4104343675360555,C1CNCCN1,2,1.244998704,C1CNCCN1
2999,0.5751446270506804,0.743823597040873,0.0206061085928066,0.2289929574832956,0.3614837019612162,0.0109284999221816,0.2091794966877963,0.0051008047451051,0.3544958691563605,0.4042013854761178,9.134120781371808e-05,1.0,0.7486505402277234,0.3573896042443928,0.3172223862012858,0.9503833257833044,0.0,0.4122813835610365,0.0186957849176559,0.0195670613903706,0.8557378515051054,0.0383171819804594,0.0251653414585484,0.0832281087273516,0.0406773778846502,0.0138395559296488,0.5908965420497566,0.4880124305811002,0.2153376924907307,Nc1nc2ccc(Br)cc2o1,1,2.629478918,Nc1nc2ccc(Br)cc2o1
10622,0.4395845664584212,0.712325153969692,0.016017735901344,0.3110903514304898,0.4754562229062976,0.0252681807945478,0.0102074518920424,0.0237443960008886,0.3523951039128992,0.276928400555517,0.0978045206639859,1.0,0.4439570207137334,0.358284865818149,0.1271473359563684,0.9551209627580802,0.0,0.6042945938248958,0.0145327849715342,0.0,0.7111716623562846,0.0,0.0114157842356765,0.1594678681357468,0.0143816248715619,0.0,0.0347445718192666,0.4882608548801153,0.0,CC(C)=CCC/C(C)=C/CC/C(=C/CC/C(C)=C\CO)CO,3,1.449,CC(C)=CCCC(C)=CCCC(=CCCC(C)=CCO)CO
8401,0.577032949787945,0.7200391117161853,0.0226172331202121,0.2992877320697569,0.3573239809218909,0.023439002723562,0.0660244608962495,0.0295516393481703,0.3524455969925595,0.432701090872482,9.134120781371808e-05,1.0,0.8163295027929817,0.3659815134453357,0.2486170237600556,0.9949600020429435,0.0,0.4086784056107526,0.020520464790503,0.0,0.8537784591948018,0.0144410045370474,0.0383483823991925,,0.0217606316467063,0.0024334605870882,0.2040017829355366,0.4881713304255415,0.3415631366759721,COc1nc(Cl)nc(OC)n1,2,2.304943424,COc1nc(Cl)nc(OC)n1
3091,0.4426431606418588,0.9378632571586988,0.0244779191987173,0.0243855374867852,0.4545534828730533,0.0572605691101522,0.1391439467404356,0.0271500309217923,0.3491066332197035,0.4615575590357664,0.0180546558295065,0.8461098442341572,0.6711336871170556,0.3572489547656589,0.2044895538446613,0.8419490133720703,0.0178832863965908,0.4114290949121978,0.0348197769436611,0.0622072743309023,0.8565907164108006,0.0051802694592421,0.044445354264258,0.089304626580716,0.0345428495674741,0.0069812980203296,0.1745771109235222,0.4878967853514474,0.0,CCOC(=O)C(SP(=O)(OC)OC)c1ccccc1,1,3.683967112,CCOC(=O)C(SP(=O)(OC)OC)c1ccccc1
8914,0.5735997505900563,0.7394796291228452,0.0127714325303351,0.3217620867162565,0.3565234211796032,0.0126340903972739,0.0109600839678205,0.01851948205197,0.3526674999850587,0.3018109526452439,0.0103079165089854,1.0,0.5423743605900272,0.3572053900105012,0.162199405706802,0.9498892532956984,0.0,0.5894056805487311,0.0115874355704818,0.0535126528546587,0.7110145747984559,0.0125062767852494,0.0122992822870795,0.0716843065406138,0.0145070877644708,0.0060459814369954,0.0347353093425,0.4883122240111096,0.1131379560991825,Cc1ccccc1NCCO,2,1.83715496,Cc1ccccc1NCCO
10983,0.5742478690959392,0.7374014366456021,0.0178823808863991,0.2887076694441139,0.5318804411828305,0.0360730931208359,0.0660275990227526,0.0815423490794073,0.3526643702557261,0.3280055603502201,0.0090982735100735,1.0,0.5847613909156321,0.3570375533024612,0.1810942303621982,0.9489569136522594,0.0,0.4980342035687228,0.0162245649323826,0.1937631174055598,0.8534716791844476,0.0270964880054891,0.0397313054517935,0.2161690690469835,0.0391923478606474,0.023910046043917,0.2040017896777499,0.4881905476813426,0.0959348971091847,OCCOCCN1CCN(CCOC(c2ccccc2)c2ccc(Cl)cc2)CC1,2,2.719087757,OCCOCCN1CCN(CCOC(c2ccccc2)c2ccc(Cl)cc2)CC1
5061,0.4416007634687859,0.937730184939843,0.0215245749124091,0.2442978202227083,0.4798950832630099,0.0363584774466237,0.0101807004339243,0.0230874874768919,0.3488813133310475,0.321035001437663,0.0856362067713114,1.0,0.4960293228111505,0.358165989001097,0.1710030954837684,0.9544799754978676,0.0,0.5208486750046736,0.0195291032847829,0.0798683376910345,0.8558155706430112,0.0795506215317785,0.0177404587394971,0.2953488152274371,0.1538044638847264,0.0703880296790525,0.0348169642074524,0.4879715073434312,0.0,C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CCC2=O,1,2.982854425,CC12CC(O)C3C4CCC(=O)C=C4CCC3C1CCC2=O
1048,0.139209353466682,0.7131706069158252,0.0,0.0875366907091572,0.3888966969920191,0.0,0.2869300973868371,0.0151821589285081,0.6190747963040955,,9.134120781371808e-05,1.0,0.4710602384416982,0.3574744322945928,0.2763745914962194,0.7515564612751146,0.0,,0.0,0.0,0.5755978639172067,0.0126890169052664,0.0068249575586767,0.1042948137152223,0.0072535438822354,0.0139625960406593,0.5826816503790825,0.7861602561925387,0.0,c1ccc([Se]c2ccccc2)cc1,1,2.811373897,c1ccc([Se]c2ccccc2)cc1
5116,0.5732511410245691,0.7098932753915289,0.0155030780498426,0.3729723344384072,0.2469459154093756,0.0109284999221816,0.0086696066907211,6.257541731269304e-05,0.3548215227624614,0.3604433300005349,9.134120781371808e-05,1.0,0.6533954572962782,0.3593513898133443,0.1988123696685885,0.9603866437444524,0.0,0.3885823192230726,0.014065839334782,0.0265388823119662,0.85518699423609,0.0,0.0122145684263341,0.0243960032341917,,0.0049365231716593,0.0348071406121078,0.488012930086521,0.1803948296253552,Nc1ccco1,2,1.6185187630000002,Nc1ccco1
12465,0.5741130665855516,0.9390869493534056,0.0232150280092638,0.2591988216585584,0.4957530818629316,0.0354438884111308,0.0110833672926851,0.0501643654098369,0.3489073449669944,0.4288240890479534,0.0584224106444807,1.0,0.5491040729347015,0.3571621536991283,0.1495583644204566,0.9496223285974812,0.0112998879552949,0.4114159254656848,0.0210628401070382,0.0572634389105794,0.8565879717572409,0.0044862449501523,0.0317851737317661,0.1268581418810399,0.0217606316467063,0.0069812980203296,0.0348440002821767,0.48791286441557,0.106906558138777,CCOC(=O)C(CC)(C(=O)NCCN(CC)CC)c1ccccc1,2,2.73901435,CCOC(=O)C(CC)(C(=O)NCCN(CC)CC)c1ccccc1
11755,0.5760349093229038,0.7303718470312722,0.0533700192006967,0.3246493733292215,0.5298159944886108,0.0590255832975868,0.0111855627098962,0.0500078583666934,0.3471623117005205,0.4261979081221989,0.0095658209163945,1.0,0.6505256039062234,0.3572368266189947,0.2162447533184241,0.9499581682149228,0.0118500928581839,0.4222265309687045,0.0484222625312045,0.0865446392749989,0.8569873541368365,0.0197704806794818,0.0553172723260162,0.2521498036847462,0.0743980461857399,0.012091962873991,0.0348643674647465,0.4878635046566618,0.1585456502607314,CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1,2,2.123218786,CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1
3064,0.5746700765428792,0.750413485970194,0.0264930026326728,0.2805730280087861,0.5076768630815467,0.0473060819358058,0.0109340478417202,0.0469656019401063,0.3488962158776328,0.4483883380647154,0.066961328761825,1.0,0.599013303078947,0.3572656866257245,0.2022120212174892,0.9501222768641896,0.0059250464290919,0.4146316925461146,0.0240369246241985,0.0778936313821091,0.8566654453944406,0.0317835361076188,0.0392045970462541,0.2364418542156867,0.1120406159048226,0.0220803301017291,0.0348497203353225,0.487901303788208,0.1127979994808204,CCOC(=O)C1=CN(C(=O)c2ccccc2)C2CCCC(C)N2C1=O,2,2.318625601,CCOC(=O)C1=CN(C(=O)c2ccccc2)C2CCCC(C)N2C1=O
12635,0.4426951848158444,0.7501050555265624,0.0307448682673845,0.2838899153566406,0.4680563207086957,0.0706023924964739,0.0111470440538107,0.0511871474278876,0.3488873120590028,0.4372499103695877,0.0181052058123334,1.0,0.5828968636826736,0.3570628342128019,0.2268810316411666,0.9490914835911798,0.0118500928581839,0.4172794261528136,0.0278946139616745,0.0,0.8569023382768286,0.0315707038590366,0.0375059705601332,0.1789845503758041,0.0726556814345314,0.0165179284674899,0.0348649719524787,0.4878635222185307,0.0,O=C(OCC1CO1)c1ccccc1C(=O)OCC1CO1,2,2.349281429,O=C(OCC1CO1)c1ccccc1C(=O)OCC1CO1
3528,0.4423241633273014,0.7457162192513708,0.0184207921772006,0.3354680623940044,0.3572963385119124,0.0362157852837298,0.0109160756948768,0.0184461569584878,0.349046478289825,0.4304621855285688,9.134120781371808e-05,1.0,0.5733614279738942,0.3572517200867258,0.2254442081869488,0.9499945041272332,0.0059250464290919,0.4100518515655796,0.0167130619062157,0.0,0.8565208874893204,0.0115556796277628,0.0177831379028626,0.0716843065406138,0.0345428495674741,0.0060459814369954,0.0348422065091417,0.4879381546309278,0.0,COC(=O)c1ccccc1O,2,2.045548535,COC(=O)c1ccccc1O
6510,0.5736067101287843,0.7265211234398319,0.0262871394920722,0.2598018896443102,0.3336652877546098,0.0363584774466237,0.1355729641027395,0.0291535287629237,0.3472495155379592,0.4216175172582261,0.0180546558295065,1.0,0.7345882364499812,0.3623781062921136,0.1852141460684014,0.850757406400866,0.011136059281841,0.5531290418824967,0.0377866776817944,0.0,0.8558240550095264,0.0,0.0289771019306382,0.0213118718430335,0.0190096627068851,0.0,0.1744982635650032,0.4879123725427483,0.121238233163596,CC(S)C(=O)NCC(=O)O,2,2.09877148,CC(S)C(=O)NCC(=O)O
11138,0.4441022539769821,0.7703634635748955,0.1439616777845958,0.266096505644072,0.6690897973897607,0.2462212486388987,0.0127016233872603,0.1472007049576993,0.346850581131076,0.4518355231897659,0.110593814832756,1.0,0.5925066615543283,0.3563527594509282,0.2429164219382492,0.945598742821505,0.1513593875220531,0.4135138123853447,0.1306154702681344,0.0517788028056728,0.8566944913277171,0.0759605960474177,0.1178397620915011,0.7176790516268534,0.0,0.0273948794588586,0.0349620371759704,0.4878636936756205,0.0,CC(O)C(O)C(=O)C(O)C(O)Oc1cccc2c1C(=O)c1c(O)cc(C(=O)O)cc1C2C1c2cc(C(=O)O)cc(O)c2C(=O)c2c(OC(O)C(O)C(=O)C(O)C(C)O)cccc21,3,1.935882954,CC(O)C(O)C(=O)C(O)C(O)Oc1cccc2c1C(=O)c1c(O)cc(C(=O)O)cc1C2C1c2cc(C(=O)O)cc(O)c2C(=O)c2c(OC(O)C(O)C(=O)C(O)C(C)O)cccc21
5827,0.5734096035994327,0.7295845688355314,0.0273600031671252,0.3486166782349682,0.339655642293069,0.0118621935246749,0.0109159166871508,0.006034055035829,0.3473602658162276,0.3673545829657915,9.134120781371808e-05,1.0,0.6366369141716723,0.3572400725869959,0.2110546471942216,0.9500422346028068,0.0058633814946676,0.559914265236831,0.0248235484276503,0.0492196822288101,0.8556443653772963,0.0115556796277628,0.0171561822911967,0.0912074114891395,0.0190096627068851,0.0060459814369954,0.0348051512115796,0.4880207106884553,0.2163275577740528,NC(=O)c1ccc(N)cc1,2,1.694539814,NC(=O)c1ccc(N)cc1
8212,0.4431440506104096,0.940428341669298,0.0306854846691343,0.0308200848392637,0.3814560530723562,0.0533725465029318,0.1360061438133588,0.0290885440355853,0.3415500185851591,0.4215003311645754,9.134120781371808e-05,1.0,0.7065664262974973,0.3604397030175701,0.2150001552918279,0.8450279743830303,0.0313183923224458,0.5201018506241157,0.0338607424435624,0.0473178283975037,0.8553780692785596,0.0,0.0434185392799993,,,0.0,0.1745588171914416,0.4878888310562419,0.0,C=CS(=O)(=O)COCS(=O)(=O)C=C,1,3.655666569,C=CS(=O)(=O)COCS(=O)(=O)C=C
3850,0.5815757796482905,0.7716138794678548,0.020732793602407,0.2865226433821309,0.4138817660127365,0.0239002950862021,0.066167525259093,0.0122266648788392,0.3472879236227317,0.4767751107837897,9.134120781371808e-05,1.0,0.8204421377222283,0.3574279938095569,0.4103897024455202,0.9503484759093688,0.0105320252950838,0.3797312310745302,0.0188107253820872,0.0,0.9952010685039584,0.0172062093622341,0.0476225952859472,,0.1323839235092896,0.0034008645583099,0.2040281806522473,0.485287426896427,0.0836943377654565,COc1c(Cl)c(Cl)c([N+](=O)[O-])c(Cl)c1Cl,1,3.048795752,COc1c(Cl)c(Cl)c([N+](=O)[O-])c(Cl)c1Cl
11122,0.4422710425961003,0.7078307865536659,0.0104119242265286,0.3006151208738241,0.4743248331261959,0.0235816948864559,0.008954594395729,0.0127756549743119,0.3491238331464309,0.3897138436167878,0.1531672077302894,1.0,0.4322466556238266,0.3591371986853852,0.1091939042781173,0.9592939946036396,0.0,0.4098396505280574,0.0094466694204486,0.0280895348853616,0.856518291897252,0.0,0.0121549777007665,0.0346784363913144,,0.0,0.0348393177637442,0.4879542231405068,0.0,CCCCCCCCC=CCCCCCCCC(=O)OCC,3,1.617031111,CCCCCCCCC=CCCCCCCCC(=O)OCC
9956,0.5746711195761882,0.7268218285298031,0.0094419921217759,0.2713453131416568,0.3203385613453064,0.0,0.1355730186448157,0.0051611934663528,0.3473836763614591,0.2702570021477618,0.0285147803335563,1.0,0.55984411157485,0.3589581071792144,0.1750126498134773,0.8507605800590842,0.0,0.6349890145526074,0.0225031878019431,0.0258894014028364,0.59904541882401,0.0051802694592421,0.0113221428482595,0.0612533319278681,0.0145070877644708,0.0148095695149779,0.1744982638505053,0.5354338545007432,0.1183990641903725,N=C(S)C1CC=CCC1,0,3.45098463,N=C(S)C1CC=CCC1
6637,0.9956246854576764,0.939856000704596,0.0093232249252756,0.0296910661162766,0.3179238230503187,0.0216780033268344,0.1357398056943681,0.0380026278373862,0.350255251607485,0.4547090506264958,9.134120781371808e-05,0.8321451259970353,0.7277624761140041,0.3670312665713718,0.119025706877719,0.8702865229677684,0.0076965611880408,0.5614384981404061,0.0119825434169644,0.0,0.994887104766638,0.0,0.0312514353612656,,,0.0,0.1650838023930882,0.4132904807176332,0.2718237193157358,CN(C)P(=O)(F)N(C)C,0,5.101513259,CN(C)P(=O)(F)N(C)C
5374,0.4427990316482932,0.9374244411094622,0.0264296601278726,0.0312699735426519,0.4239246146230538,0.0467002825827683,0.1357456414205232,0.0099559285874069,0.3493645640400902,0.5761666893111763,9.134120781371808e-05,0.7859415186629461,0.8120072813116386,0.3571033297466267,0.3445850410205713,0.8696086373219832,0.007764696462892,0.4723738014746363,0.0275030980047053,0.0705267133576186,0.8543036719144956,0.0154168328399009,0.0477730897764531,0.1094339024654252,0.0456588129002588,0.0052359735152472,0.2040193698893371,0.4881068483550741,0.0,O=P(O)(O)OC(=CCl)c1ccc(Cl)cc1Cl,0,4.368165257,O=P(O)(O)OC(=CCl)c1ccc(Cl)cc1Cl
1576,0.574057148592271,0.7570638227149642,0.0228072606346127,0.2615539515641776,0.477651861169019,0.0363584774466237,0.0660255192594947,0.0226660662893857,0.3472886054164635,0.42803464395114,0.0169409618000623,1.0,0.6458172670426007,0.3572307131389144,0.2804123102603141,0.94999923244443,0.0112622663794151,0.5190875407632576,0.02069287548715,0.0,0.8558344006089863,0.0884199377190397,0.0306724509863801,0.2251645792058151,0.1310022517073601,0.0677165022079168,0.2040017860706395,0.487912355984914,0.0670133330131664,O=C(O)c1ccccc1N1C(=O)C(Cl)C1c1ccccc1,2,2.780647049,O=C(O)c1ccccc1N1C(=O)C(Cl)C1c1ccccc1
3992,0.4397582333873455,0.7718383904385747,0.024026603852016,0.3086627709903216,0.4406020831242887,0.0379022711918217,0.0130844202259925,0.0155489118706482,0.3545077160605099,0.405554949546248,9.134120781371808e-05,1.0,0.5355225720483052,0.3553982862038706,0.2744752229012882,0.940956551365318,0.0,0.576746469156696,0.0217991774573013,0.0,0.7126478569032981,0.0415617107380424,0.017811049150229,0.2235700455796022,0.1556799309865423,0.0143989271669299,0.0347539570869302,0.4882607461240777,0.0,Oc1cccc2cc3cccc(O)c3c(O)c12,2,1.847236075,Oc1cccc2cc3cccc(O)c3c(O)c12
9393,0.5968905899964188,0.7472729356343187,0.0204121221718561,0.2966153690031925,0.4676018722014539,0.0,0.0660678794673332,0.0206793000775,0.3545076092666107,0.3694703544691814,9.134120781371808e-05,1.0,0.6583267817980005,0.3572575766982969,0.3381578611681197,0.949980341618,0.0,0.5529189656533829,0.0185197823314954,0.048677497658882,0.7375462235572837,0.0315707038590366,0.0391941619418076,0.1602935404592637,0.0768358757046633,0.0142685161913093,0.2040105780368783,0.5274262594980279,0.2578407767236782,Clc1ccccc1-c1nnc(-c2ccccc2Cl)nn1,2,1.976510459,Clc1ccccc1-c1nnc(-c2ccccc2Cl)nn1
4305,0.3460847905378899,0.96794535531631,0.0,0.22604260954701,0.4433956169326256,0.0,0.0663734513219128,0.0142975539708905,0.3540616849184878,0.3686422698600755,0.0587680289281487,1.0,0.6003879117206837,0.35881241346653,0.3250511504440385,0.9569926062042124,0.0139772912511046,0.6628447912478366,0.0,0.0,0.6058708802978201,0.188953085309021,0.0351083256679459,0.0763097468806806,0.0479013483916122,0.1398284329140821,0.2040473328380795,0.7881067448421641,0.0,ClC1=C(Cl)C2(Cl)C3CCCCC3C1(Cl)C2(Cl)Cl,1,3.550129249,ClC1=C(Cl)C2(Cl)C3CCCCC3C1(Cl)C2(Cl)Cl
10671,0.1225122445389219,0.7033535022454656,0.0,0.2172946653853307,0.238286411496581,0.0,0.4200407613311623,0.0045383219057502,0.352450652307626,0.19739012341952,0.029998971518738,1.0,0.4544039847809648,0.360999406205073,0.1419649552018601,0.8654426966391221,0.0,0.7238670970632344,0.0,0.0,0.4293760141409763,0.0,0.0056014002084211,0.0182557251738753,,0.0,0.9999563727361628,0.7918189227801875,0.0,CC(C)CCI,2,2.143258279,CC(C)CCI
8506,0.9956564635341516,0.9365945551357504,0.0160494071537441,0.2600387691086282,0.5122016456273659,0.0353586364180732,0.0114182160502908,0.0358721178429913,0.3491334201042123,0.3486130851332318,0.0564706720529779,1.0,0.5553273890349789,0.3570093225973345,0.1913736056585686,0.9488784928509236,0.0055595223406923,0.5276862644897604,0.014561520087642,0.1096917226253821,0.995192709436438,0.037038447682563,0.0250679590513193,0.2127297232221222,0.0241341548584259,0.0242592658094324,0.0608287858323223,0.4132595476514559,0.0534235488182016,Cc1ccc(C2(O)CCN(CCCC(=O)c3ccc(F)cc3)CC2)cc1,1,3.3689385960000005,Cc1ccc(C2(O)CCN(CCCC(=O)c3ccc(F)cc3)CC2)cc1
12245,0.5758730926975895,0.9378647862931176,0.0175142025772481,0.0157353938811008,0.4446244550624666,0.0223844605761725,0.1437062332808674,0.0234966303542498,0.3516079303029594,0.3860002697276091,0.05804089179024,0.891483729794593,0.716019934388186,0.3593227414986791,0.1906284175277744,0.823500190006235,0.0056513233957859,0.5281620609321547,0.0400280167382051,0.0996113848614609,0.8535576941961219,0.0161929921688284,0.0465818856038725,0.0390374083019973,0.0217606316467063,0.0031415841091483,0.1749161547885542,0.488272845292803,0.1399576885885862,CCCOP(=S)(OCC)Sc1nc(C)cc(C)n1,1,3.588651748,CCCOP(=S)(OCC)Sc1nc(C)cc(C)n1
9995,0.5749349384422067,0.7417993153720103,0.015305132722342,0.2844126177946058,0.5316911918067992,0.0235816948864559,0.0116922927882153,0.018869816115447,0.3491331836280591,0.3587227432399543,0.0402155468199098,1.0,0.5053244183926818,0.356894391631051,0.211780168919302,0.9483070649350854,0.0,0.3797896264682002,0.0138862448591081,0.0758648655736281,0.8556621083776297,0.0292056535858463,0.019484722391079,0.3261385273411497,0.0845490148039842,0.0182632529725724,0.0348068289044521,0.4880103090031905,0.0442572956499458,Cc1cc(C(=O)c2ccccc2)ccc1N=Cc1ccc(OCCC(C)C)cc1,2,2.409941009,Cc1cc(C(=O)c2ccccc2)ccc1N=Cc1ccc(OCCC(C)C)cc1
736,0.4422893086840407,0.7399344500435403,0.0184207921772006,0.2980379700165543,0.3863653007751711,0.0362157852837298,0.0660272421959526,0.0179377671254238,0.3473206411414291,0.4582013438387682,0.0103079165089854,1.0,0.6428694789338636,0.3572145776457465,0.2439587467259306,0.949722045099302,0.0059250464290919,0.3935639803600215,0.0167130619062157,0.0219728006738215,0.8556746644629751,0.0161929921688284,0.0237319848700592,0.0983119744199648,0.0316580526978606,0.0052359735152472,0.2040017835352593,0.4879370494133791,0.0,Cc1cc(Cl)ccc1OCC(=O)O,2,2.399286404,Cc1cc(Cl)ccc1OCC(=O)O
8208,0.5747670056828758,0.934972717118679,0.0,0.263102026520819,0.4382092329797765,0.011091493833384,0.0072443587109779,0.0325835591170405,0.3524241178757176,0.3661246789021007,0.124001673011956,1.0,0.3917964895141175,0.360949355954999,0.0820943661911944,0.9681590199709896,0.0,0.51545196340372,0.0,0.0,0.5707726876626482,0.0,0.0069892920388345,,,0.0,0.0175719743870178,0.5354107508534999,0.0730891358501482,CCCCCCCCCCCCCC[N+](C)(C)C,2,1.818019376,CCCCCCCCCCCCCC[N+](C)(C)C
10641,0.5770048904856753,0.93793970928536,0.0372335161028523,0.256561502844803,0.5558888606177107,0.0581984034240993,0.011176733424369,0.0123791035906664,0.3253595861227994,0.4121396284761786,0.0392804520072678,1.0,0.5921438064398439,0.3572319488928789,0.2366763652921494,0.9499383857543818,0.0178577838079798,0.3710866499692288,0.0337817208742658,0.0774155181470235,0.8566567721048616,0.1363959369695597,0.0452758845928809,0.2829837155357713,0.0973919595046583,0.151806386318185,0.0348515270657619,0.4877145428285486,0.0711406157588275,CC1(C)C(/C=N/OCc2ccco2)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1,1,3.689,CC1(C)C(C=NOCc2ccco2)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1
12261,0.573599656190263,0.7404153202505765,0.0324432391773392,0.2855368674107812,0.4960833912296111,0.0496217725536028,0.0113364686627862,0.035459702697063,0.3524453598898148,0.350545588642647,0.047453617061982,1.0,0.5591848101370805,0.3570614186765929,0.1784661683547933,0.949089280913342,0.0060587090966886,0.3750776809749364,0.0294355345629568,0.0794020542574952,0.853588235026154,0.0240253841266042,0.0304286862875023,0.2429858601617754,0.0704889798418649,0.0112819549522427,0.0347720487427544,0.4881875729591413,0.0519633938138508,COc1ccc(CC(C)NCC(O)c2ccc(O)c(CO)c2)cc1,2,2.52036823,COc1ccc(CC(C)NCC(O)c2ccc(O)c(CO)c2)cc1
1787,0.5740532469953601,0.9378601394679036,0.0153486806943922,0.0157230949868994,0.4507197008065067,0.0342466541008474,0.1437062436788896,0.0433923630983054,0.3415600831135746,0.3783487510011896,0.0205244918101572,0.890225570922941,0.68220803576676,0.3596794355215855,0.1744713527399581,0.8235004674136487,0.0056513233957859,0.5044382729408434,0.0380632531743323,0.0572634389105794,0.855676681724514,0.0,0.0458219397844585,0.0341938094445312,,0.0,0.1749161551872222,0.4880021944883482,0.0709517220403079,C=CCN(CC=C)C(=O)CSP(=S)(OCC)OCC,0,3.828525635,C=CCN(CC=C)C(=O)CSP(=S)(OCC)OCC
6451,0.5958555114199011,0.7463785772771531,0.0187493814208515,0.2926640546303538,0.4128864859806421,0.0235816948864559,0.0081551727460417,0.0353111041627433,0.3490238239654712,0.4651287184973269,0.039656327758634,1.0,0.6154425308401053,0.3597018655194639,0.1515214563159775,0.962286604533372,0.006048062309157,0.4728143300220899,0.0170111887358344,0.0882025881875961,0.8566303469843729,0.0275407005312072,0.0328930011078724,0.0298114743736508,0.0322856562227008,0.0124758497643105,0.0348394645476615,0.4879538936074704,0.2568363070484161,Cc1cc(OC(=O)N(C)C)n(C(C)C)n1,2,1.716622546,Cc1cc(OC(=O)N(C)C)n(C(C)C)n1
1170,0.5761622923769318,0.7490872690814335,0.0333815000296917,0.288997849975153,0.4273572408471472,0.0243535917590549,0.0087970307129082,0.0277289360558247,0.3488936274474141,0.4562345438125582,0.0285046576448203,1.0,0.6731366453016033,0.3592647226169838,0.2074270491989158,0.9600005097907908,0.0234060396261349,0.5030187055229036,0.0302868123776512,0.0514484341479737,0.8558992937444345,0.0367106610888647,0.0382179850783676,0.0941282395303103,0.0510179336975878,0.0149090563866073,0.0348211464218091,0.4879707578865312,0.1643940362937807,Cc1cn(C2C=CC(CO)O2)c(=O)[nH]c1=O,2,1.748606609,Cc1cn(C2C=CC(CO)O2)c(=O)[nH]c1=O
6405,0.9956565663801332,0.7742795776677251,0.0296957580316316,0.2859805953270813,0.5168282118183705,0.0470781377798542,0.0116917432747878,0.0610961968296853,0.347265557672519,0.4605075114826941,0.0192231771562905,1.0,0.6762837871138904,0.3565429992185028,0.2125297211303862,0.9466116094969776,0.0170876751577291,0.3875470600918739,0.0269427632406026,0.1416365631396915,0.9951936634288564,0.0529619220919713,0.0522247947390142,0.2172665184180182,0.2067097701510251,0.0223779121807189,0.0608287908536197,0.4132594625778215,0.1593598244153511,CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,2,2.388281267,CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
6665,0.9956563155391068,0.7668831173298515,0.0234763158415645,0.286022806158668,0.4607378014271188,0.0353586364180732,0.0660273658050117,0.0158757816960672,0.3472811611223074,0.4563039905153119,0.0279555612722805,1.0,0.7406199807601453,0.3565601523406775,0.2927953253092646,0.94662836808043,0.0170876751577291,0.4470699127800416,0.0212999048149278,0.0771046938340405,0.9951931430710218,0.0608636378048751,0.0364520722235486,0.1881614208043907,0.156047894682734,0.0394062853862627,0.2040017860252341,0.4132595691372703,0.0732380872991271,O=C(O)c1cn(C2CC2)c2cc(Cl)c(F)cc2c1=O,2,2.684072039,O=C(O)c1cn(C2CC2)c2cc(Cl)c(F)cc2c1=O
8471,0.575130557405706,0.7395709601826661,0.0234129733367643,0.2289975869809299,0.3209050782801613,0.0126340903972739,0.2091794830780398,0.0102629168962169,0.3543451502614699,0.3814899561406165,9.134120781371808e-05,1.0,0.7816948636490281,0.3586522797096546,0.2813089332486707,0.9565063970572985,0.0,0.5653107408381706,0.0212424345827122,0.0466767467089033,0.7153166743783528,0.0179449798006093,0.0239454074963536,0.0511884289605477,0.0239506741958061,0.0040557676451471,0.5908965417905838,0.4883121421816543,0.2580740928206096,Nc1ncc(Br)cc1O,2,1.836998787,Nc1ncc(Br)cc1O
12971,0.576688201207715,0.7543661841286685,0.0779191987173142,0.0952195802180349,0.618244667118693,0.0708877768222617,0.139073215591221,0.068507881636704,0.3416239712986947,0.4058819553801379,0.1200876155141413,1.0,0.6655189273792375,0.35911549077914,0.1868441264335401,0.8349719208963903,0.0,0.4102154696035717,0.0888705303424866,0.2518398256938808,0.8569438950436803,0.0323859843376568,0.1025332563415707,0.3146163936465789,0.1947061284230591,0.0062831682182966,0.175367789202926,0.4878635274149443,0.2066155141541422,C/C(=C(/CCOC(=O)C(C)C)SS/C(CCOC(=O)C(C)C)=C(\C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N,3,2.14792601,CC(=C(CCOC(=O)C(C)C)SSC(CCOC(=O)C(C)C)=C(C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N
10864,0.6024020632051268,0.7132555210353956,0.0280963597854272,0.3561479229914253,0.4252229987745918,0.0126340903972739,0.0109029311470764,0.0052246875684245,0.3544952100728736,0.3510393069654719,9.134120781371808e-05,1.0,0.6141656271755865,0.3574226065443124,0.2425283091250626,0.9509709202219784,0.0,0.5324544323175613,0.0254916398771573,0.024880933399369,0.7400905084394198,0.0250125535704988,0.02526914700149,0.1444189948129345,0.0191754998287492,0.012091962873991,0.0347354107882846,0.4883120633935243,0.2284950574210154,Nc1ccc(N=Nc2ccc(O)cc2)cc1,2,2.038834062,Nc1ccc(N=Nc2ccc(O)cc2)cc1
1957,0.5815881212982241,0.7441522394258389,0.0376848314495536,0.3357884602958311,0.3909144517515952,0.0231092936466027,0.0107290113172393,0.0100777062328915,0.3473592821011179,0.4468242149666003,9.134120781371808e-05,1.0,0.7422968854257198,0.3573673653817087,0.2855148226049687,0.9506891212693964,0.0048868076169572,0.4122615532248938,0.0341911962788024,0.0530777646239325,0.9952010848907636,0.035789035019751,0.0374212032422607,0.0832281087273516,0.0406773778846502,0.0138395559296488,0.0349598666359508,0.4852872801649041,0.2797787870564745,Nc1nc2cc([N+](=O)[O-])ccc2o1,2,2.253180448,Nc1nc2cc([N+](=O)[O-])ccc2o1
3163,0.5763995944210774,0.7435006338960778,0.0265286327916229,0.3375178239446142,0.4034900346436488,0.0235816948864559,0.0107228379745781,0.0234857872810496,0.3490402442086761,0.466790713210342,9.134120781371808e-05,1.0,0.681578595818445,0.3573645612059246,0.2355349199556901,0.9508232651011632,0.006048062309157,0.4245613485981219,0.0240692516298198,0.0,0.8565212460087828,0.0349624134000897,0.0322983099957238,0.0725385058321321,0.0387730376799495,0.0161126027959447,0.0348407375915977,0.4879499726803801,0.2741124304023376,COC(=O)Nc1nc2ccccc2[nH]1,3,1.281421746,COC(=O)Nc1nc2ccccc2[nH]1
3421,0.4427574543069039,0.9400646394822884,0.0135157069617371,0.0303436955275623,0.2768765414702917,0.0208265225705754,0.1359636368346433,0.0202029477604078,0.3469219892438555,0.3599345105438664,0.0190403006249754,1.0,0.6391669325069643,0.3620777585232895,0.1646243881789561,0.8451524943666512,0.0097643157379881,0.5114722978963264,0.0152727142113108,0.0,0.8550159944034889,0.0109890109890109,0.0185264158951716,,,0.0544138329329595,0.174549470667761,0.4879911701812535,0.0,O=S1(=O)CCCC1,2,1.7211108030000002,O=S1(=O)CCCC1
3921,0.5740444817439465,0.9361512122415744,0.0049367564678635,0.2657559119901113,0.4811063822641636,0.011719501361781,0.0113289189054267,0.037204626506676,0.3530235447028312,0.2909246525341852,0.0968694258513439,1.0,0.4610387094286975,0.3569692511450528,0.1328088196032872,0.9486906485066644,0.0,0.4967744041246011,0.0044790862233077,0.0858951583658691,0.8534773113200518,0.0250362652910741,0.0138878999956811,0.1663451786043426,0.032875651131232,0.0126690222675953,0.0347526322824492,0.4882403010179882,0.0625489110241089,CC(Cc1ccc(C(C)(C)C)cc1)CN1CC(C)OC(C)C1,2,2.145884834,CC(Cc1ccc(C(C)(C)C)cc1)CN1CC(C)OC(C)C1
11619,0.5732447334719193,0.7069455370200157,0.0250677962746689,0.3359527834402718,0.204328640270571,0.0244962839219488,0.0037311803509066,0.017874965327617,0.3472448454013676,0.4121519128836081,9.134120781371808e-05,1.0,0.6862172710684361,0.3637974523142638,0.1340283157393445,0.981471343205324,0.0059250464290919,0.5838371769488975,0.0227438443993462,0.0,0.8556534758235111,0.0,0.0165387673265194,0.0129087470659252,,0.0,0.0348385230916132,0.4879530257999176,0.2082107903580994,NCC(=O)O,2,1.3517025930000002,NCC(=O)O
4028,0.5732479581393262,0.7555647020034526,0.0318256497555375,0.3179989136518871,0.456750242473704,0.0363584774466237,0.0115189393498974,0.0171051647851753,0.3472677570584953,0.4032247288475852,0.0095658209163945,1.0,0.5910517285854273,0.356900315100485,0.246426421491785,0.9483420018691748,0.0059250464290919,0.5353830533525314,0.0288751997988541,0.0735584310582511,0.8558275359479468,0.0188451146673621,0.0231646421473683,0.2169255541211524,0.0962106536458378,0.0122172715355769,0.0348431050810651,0.4879126399810375,0.0587572712899089,Nc1c(CC(=O)O)cccc1C(=O)c1ccccc1,1,2.914244493,Nc1c(CC(=O)O)cccc1C(=O)c1ccccc1
4726,0.5749420075777405,0.7407552353932857,0.0202102179378055,0.1172828015390985,0.4374747807473765,0.0360730931208359,0.1356451394202535,0.0313764797056211,0.3524439428480891,0.3843227217309515,0.0174954367682307,1.0,0.6529889523731668,0.3572503873582802,0.2077018699400746,0.8493898540206516,0.0,0.3761400231183086,0.0274240764354088,0.0532568719594996,0.8538070099677202,0.0234685372041018,0.0319700227688252,0.1294000009984133,0.0562755487149115,0.0224431383440504,0.1745016962728641,0.4881693287305227,0.0745434144795316,COc1ccc(C2N=C(O)CCS2)cc1OC,3,1.500584636,COc1ccc(C2N=C(O)CCS2)cc1OC
8671,0.4414132160936643,0.9579143615772938,0.0147667214315406,0.2383038967797005,0.4879301783496206,0.0244962839219488,0.0104256523952248,0.0167329018434002,0.3491042796841618,0.3172040781736312,0.1148017414896449,1.0,0.4554610625132194,0.3579701091602165,0.1478628340466581,0.9535341771659686,0.0055595223406923,0.526119292009436,0.013397747885275,0.0280895348853616,0.855639420223996,0.1010481727631704,0.0116558121567633,0.2191548819679177,0.056942298091203,0.0860116654671577,0.0348063309652093,0.4880126077939971,0.0,CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC2(C)O,2,2.082725067,CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC2(C)O
9780,0.9956565527153074,0.9378641463987027,0.0160652427799441,0.0212425538901923,0.4236292330022336,0.0444390433603831,0.1429065970529666,0.0184584010264573,0.3516287008443093,0.4690498873504329,0.0205244918101572,0.872592443203017,0.7994075073522315,0.3586697153827625,0.2137910644249268,0.8269888472712675,0.0125723914393548,0.4502744655440686,0.0296259047071711,0.0516521273234071,0.9951939141682362,0.0125062767852494,0.0454586044088359,0.0538447650597086,0.0048356959214902,0.0046831970833925,0.1748346620637055,0.4132595793774728,0.0780147642799212,CCOP(=S)(OCC)Oc1ccc(F)nc1,0,4.344467597,CCOP(=S)(OCC)Oc1ccc(F)nc1
2026,0.5887462556066121,0.7351943542065849,0.0401235178843603,0.2861162186230429,0.3726988509610056,0.0,0.0059704588496634,0.0295647125428629,0.3472829555086768,0.3463567742805018,0.0286976568648714,1.0,0.5845240895729156,0.3617867287237604,0.1542421521549329,0.9724955139789514,0.0,0.5411068305102757,0.0364038002191052,0.0552769028001076,0.7270493183382492,0.0161929921688284,0.0373163257802315,0.0279790687918502,0.017271424783737,0.015390556102899,0.0183797389190702,0.5302432500183228,0.585342118177079,CC1CC=NN1C(=N)NC(=N)N,2,1.587347062,CC1CC=NN1C(=N)NC(=N)N
773,0.4428108596432611,0.93785929252681,0.0177200657178487,0.0307404077799157,0.4313133507299235,0.0448711045117825,0.1357304859102274,0.020098969839341,0.3515915254659409,0.5245475438654998,0.0875879453628142,0.8486712077362885,0.5385900491422925,0.3619096757563482,0.1113302282287915,0.8698217615411449,0.007764696462892,0.5509698190103693,0.0196009410750525,0.0,0.8550275954514804,0.0,0.0333549539632955,,,0.0,0.165082189511986,0.4881069838245961,0.0,CCCCOP(=O)(OCCCC)OCCCC,2,2.128296871,CCCCOP(=O)(OCCCC)OCCCC
8742,0.1778761973662459,0.5136774282985921,0.0,0.2272835681636431,0.4280113563803355,0.0,0.2091794270311745,0.0054506833047608,0.3524254231372976,0.1999641089156255,0.1429506324291177,1.0,0.4031486303415489,0.3609211304764748,0.1051378085562347,0.9680083077645856,0.0,0.7263369479181745,0.0,0.0233178474462912,0.3135736628326407,0.0,0.0056720668050891,,,0.0,0.5908965427114073,0.791695929256973,0.0,CCCCCCCCCCCCCCCCBr,2,1.989939369,CCCCCCCCCCCCCCCCBr
4483,0.5769772057800171,0.9368645017039742,0.0143549951503394,0.2591277681865225,0.51388322880426,0.011719501361781,0.0126038704083708,0.0382214061728041,0.3254011348988166,0.3385599463937872,0.0474637397507181,1.0,0.5059818208164681,0.3558345550086976,0.1861808476863245,0.9431449714266468,0.0053748415262029,0.4960611196882468,0.0130241913758732,0.0858951583658691,0.8532404684895735,0.02720462478391,0.0197973844631235,0.2308467042045497,0.0349164124699611,0.0212165161981425,0.0347525888438635,0.4882402250751269,0.0952255970069114,CC(C)=CCC(C#N)(CCN1CCOCC1)c1cccc2ccccc12,1,2.940130329,CC(C)=CCC(C#N)(CCN1CCOCC1)c1cccc2ccccc12
9428,0.5747162354466002,0.7543370435284317,0.005103030542964,0.0819100255175233,0.3617688768985178,0.0,0.287037982894412,0.0197622370965829,0.3544999953886275,,0.0205244918101572,1.0,0.5724422079529328,0.3571707328626123,0.25627902016033,0.7489042126590412,0.0,,0.0046299455828738,0.0,0.7167493366127604,0.0413273724860053,0.0134158226414643,0.0676609755660857,0.0512502846513989,0.0588539362489042,0.5826849002308263,0.5354241493111631,0.1147331115296772,Cc1nc2c(C)cccc2[se]1,2,2.297198729,Cc1nc2c(C)cccc2[se]1
8694,0.5734027176104,0.7067546173837602,0.0206021496862566,0.2741164241685517,0.2987700250050758,0.0,0.007173607640459,0.0122777884369233,0.3545334586625918,0.2338946771646707,0.0558197813367473,1.0,0.4834678753255075,0.3607539055157032,0.0948573660247206,0.9673125176239262,0.0,0.7147641664971092,0.0186921930281424,0.0528631719455289,0.4442684806165997,0.0146520146520146,0.0116086939866258,0.0659836393778577,0.0072535438822354,0.0181379443109865,0.0174347479000089,0.5357255774313161,0.273140135798182,NC1CCCC(N)C1,1,2.466571072,NC1CCCC(N)C1
11553,0.5737013636829393,0.745414097022252,0.0151744888061917,0.2883780755727963,0.4002390061253733,0.0235816948864559,0.0110172031608624,0.0133465268276579,0.3490101875768552,0.463600369756683,0.0292568759261472,1.0,0.5673826467874029,0.3571879154578304,0.1736651992084755,0.949721117768561,0.006048062309157,0.46197517718249,0.0137677125051633,0.0308318529378149,0.8566161330652087,0.0094099417609976,0.0185516632074977,0.0822734927151941,0.0456588129002588,0.0060459814369954,0.0348394224121747,0.4879539978116448,0.0825696961634537,CNC(=O)Oc1ccccc1C(C)C,1,2.632897999,CNC(=O)Oc1ccccc1C(C)C
1837,0.5765534147120956,0.7389388287937376,0.0145925295433401,0.2866116798555527,0.490660799473504,0.0119687072536806,0.011178048436541,0.0370586427592079,0.3548426764740099,0.3891296296172836,0.0286976568648714,1.0,0.5470502902745141,0.3572458267692118,0.1917984907359796,0.9500442997551942,0.0,0.4910210141639325,0.0132397047466819,0.1080337737127849,0.8543218808691296,0.0293940642763839,0.0276055663924189,0.1777326188803293,0.0224909746425996,0.021547051004301,0.0347745845010139,0.4877343774963358,0.1707776367314614,CC(Cc1ccccc1)NCCN1CON=C1c1ccccc1,2,2.67829386,CC(Cc1ccccc1)NCCN1CON=C1c1ccccc1
4662,0.4424354808057058,0.7474048675441334,0.0324867871493893,0.2868962793549869,0.5200917048887596,0.0715169815319668,0.0114790622246778,0.0438203573478798,0.3488853201294891,0.4031073224603744,0.0285147803335563,1.0,0.5508431424619411,0.3569854324234669,0.2154497522479108,0.9487208220040014,0.0117990747112911,0.4124588565462386,0.029475045347605,0.0524282837148027,0.8566314004210822,0.0243170187003995,0.0375529824267492,0.294743085785929,0.1430200535912357,0.0112819549522427,0.0348527768361586,0.4879044967702209,0.0,CC(C(=O)OCCOCCO)c1ccc2c(c1)C(=O)Cc1ccccc1O2,1,3.153698803,CC(C(=O)OCCOCCO)c1ccc2c(c1)C(=O)Cc1ccccc1O2
10769,0.4422535343919227,0.7361906650354112,0.0147667214315406,0.2849723733099781,0.4120825790503186,0.0244962839219488,0.011238442650338,0.0112589689847476,0.3472797551861803,0.4032571783595283,0.0489479309358998,1.0,0.4877013888392812,0.3570219143693303,0.1640727619075107,0.9489436784207784,0.0117990747112911,0.5806717929130795,0.013397747885275,0.0,0.85565569507613,0.0094099417609976,0.0112384895374566,0.1388580146144426,0.0491289163391381,0.0060459814369954,0.0348385659515486,0.487952972319272,0.0,CC(C)Cc1ccc(C(C)C(=O)O)cc1,2,2.266025846,CC(C)Cc1ccc(C(C)C(=O)O)cc1
5878,0.5815815119493621,0.7365311487445042,0.025119262059819,0.292192376208284,0.4122393526380769,0.024042987249096,0.0660244520286024,0.0240793502187346,0.3472773585583504,0.4235752953459557,9.134120781371808e-05,1.0,0.7505543008051502,0.357427250210695,0.2513505453475144,0.951017246888646,0.0048868076169572,0.5102013804459951,0.0227905389630214,0.1087905509611165,0.9952010973651824,0.0084593446035109,0.0364087657333316,0.0953070480613632,0.0140064392381388,0.0060459814369954,0.2040017833929008,0.485287291265708,0.1716915194793773,CN(C(=O)CCl)c1ccc([N+](=O)[O-])cc1,2,2.317750029,CN(C(=O)CCl)c1ccc([N+](=O)[O-])cc1
10228,0.4395947088695235,0.7641644379550396,0.016017735901344,0.2896565607539614,0.4742887920412406,0.0252681807945478,0.066242637139768,0.0103867997195363,0.3543328266472299,0.3829435480410822,0.0095658209163945,1.0,0.6820414155720665,0.3570197268152703,0.4097552274871901,0.9485145831145756,0.0,0.6227161381571935,0.0145327849715342,0.0767670325442437,0.7124214375095259,0.0375417493812017,0.0468237007768363,0.1410182076845456,0.2340464052883069,0.0078539602728708,0.2040457591418349,0.4882607461057859,0.0,Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl,1,3.837290847,Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl
1367,0.5745587439128708,0.7271861445147547,0.0120905006037332,0.0951798605297428,0.4748713207316745,0.0,0.1391816208270786,0.0691688567899116,0.3488649490805524,0.3121099922169109,9.134120781371808e-05,1.0,0.7072662847870732,0.3639573913182857,0.2616452694658307,0.8341032535313581,0.0,0.4815895175695776,0.0934250462455774,0.1805908506618391,0.7129087651378564,0.0,0.0756331909398098,0.0281939517408935,0.0154739299563661,0.0,0.1753876612266601,0.5354932399250125,0.2251417109381494,CN(C)C(=S)SSC(=S)NCCNC(=S)SSC(=S)N(C)C,2,2.176879993,CN(C)C(=S)SSC(=S)NCCNC(=S)SSC(=S)N(C)C
6884,0.9956560907255116,0.7438235970408733,0.0206061085928066,0.3369252473481426,0.3614837019612164,0.021790852418306,0.0107268664234095,0.0051008047451051,0.3544958691563604,0.4101247189567306,9.134120781371808e-05,1.0,0.7486505402277234,0.3573818031121188,0.2780935118858639,0.9507133657917134,0.0,0.4121621473371394,0.0186957849176559,0.0265388823119662,0.9951921136776876,0.0383171819804594,0.0251653414585484,0.0832281087273516,0.0406773778846502,0.0138395559296488,0.0608287645521691,0.4132596649286123,0.2153077951855383,Nc1nc2cc(F)ccc2o1,2,2.182209156,Nc1nc2cc(F)ccc2o1
11560,0.6024076567323917,0.7464790586638452,0.0487974821354341,0.2900061162978219,0.5171247005012578,0.0476246821355519,0.0660274813462539,0.0301519468075886,0.3468507110394503,0.4576271732325108,0.0192231771562905,1.0,0.7309099277915881,0.3574247264650302,0.2613071851885448,0.9508562955134944,0.0281328165666183,0.3779902198565829,0.0442736301431367,0.0485116829857878,0.995202011337831,0.0240253841266042,0.0621513393875751,0.1668978508739218,0.111574874725473,0.0112819549522427,0.2040017891606584,0.4852851146308109,0.1883564509024173,COc1ccccc1NC(=O)C(N=Nc1ccc(Cl)cc1[N+](=O)[O-])C(C)=O,3,1.795986164,COc1ccccc1NC(=O)C(N=Nc1ccc(Cl)cc1[N+](=O)[O-])C(C)=O
11187,0.5761588877031654,0.9368205227706072,0.0195649161701538,0.2665988632657496,0.4951032461920417,0.0343675026457437,0.0660693779149229,0.0230752137377769,0.3545260411163432,0.4030786713611586,0.0277625620522294,1.0,0.7023969859348994,0.3567606447087977,0.2691661714893714,0.947451988320417,0.0057442031551818,0.3790611630863677,0.017751117975611,0.0997555938536303,0.8558054128565007,0.0607918972200405,0.0462833290067789,0.1633571398899031,0.071686106072974,0.0269861696815648,0.2040105808113377,0.4879882148236587,0.1139144271498467,Clc1cc(Cl)c2oc(C3(Cn4ccnc4)OCCCO3)cc2c1,2,2.548026843,Clc1cc(Cl)c2oc(C3(Cn4ccnc4)OCCCO3)cc2c1
9147,0.5772686359588739,0.93637146253832,0.0385399552643559,0.2688144211028461,0.5311957015469272,0.0353011962482369,0.0660275199297187,0.0373263409106112,0.3488439729980661,0.4725780084349378,0.0384466847597221,1.0,0.6985754976574601,0.3574603084580666,0.2251842011270737,0.9509035445331564,0.0226501743224769,0.395483062665336,0.0349670444137138,0.0836365065494514,0.8567338153627478,0.059076538766416,0.0650033375774134,0.1334180167715093,0.0623391048592016,0.0191610462973207,0.2040017899266759,0.4878978748249405,0.183761352211509,Cn1c(=O)c2c(ncn2CCOC(=O)C(C)(C)Oc2ccc(Cl)cc2)n(C)c1=O,3,1.624087,Cn1c(=O)c2c(ncn2CCOC(=O)C(C)(C)Oc2ccc(Cl)cc2)n(C)c1=O
11540,0.1420982624028288,0.7518559107995889,0.0,0.3249628994691722,0.3404179848404487,0.0,0.0116418646935064,6.257541731269304e-05,0.354292941139341,0.2844120599846559,0.0409576424125007,1.0,0.3818379285883065,0.3566296448120165,0.1540003174855146,0.9470295379749236,0.0,0.5609149101920778,0.0,0.0,0.6008262170984348,0.0195360195360195,0.0,0.0659836393778577,0.0512502846513989,0.0045344860777466,0.0028793478387598,0.7848260654955792,0.0,Cc1cc(C)c(C)c(C)c1,3,1.415426574,Cc1cc(C)c(C)c(C)c1
2029,0.5742950392793309,0.7559236782889553,0.0093232249252756,0.284826247998398,0.4874659663152858,0.0118621935246749,0.0660274744373528,0.0313436793430323,0.3491210764533375,0.3585965428849162,0.0184810815636996,1.0,0.595366943573847,0.3568935766389473,0.2418350917146455,0.948317587666139,0.0,0.5095976938720397,0.008458899804242,0.1063173064662952,0.8556518470309578,0.0377812900750634,0.0264855623878942,0.2972316573323958,0.1230109969378057,0.0183067505773315,0.2040017868770878,0.4880207203788994,0.1256370104684696,CN1C(=O)CN2CCc3ccccc3C2c2cc(Cl)ccc21,2,2.257220641,CN1C(=O)CN2CCc3ccccc3C2c2cc(Cl)ccc21
7063,0.5751522140824414,0.936114325182026,0.0178744630732991,0.1140866542969078,0.3719042782739921,0.0126340903972739,0.1358731578386048,0.0203924268637854,0.3531416520794134,0.3790454322621233,0.0148773660516484,1.0,0.9057303884908608,0.3622475912714726,0.3418091421821526,0.8451141996108297,0.0099461415073285,0.5757157601544098,0.0263608771394191,0.0506461530404891,0.7151836545601413,0.0051802694592421,0.042307718100847,0.0182557251738753,0.0072535438822354,0.0099345612458998,0.2040281859913699,0.4883121888440719,0.2074649596562419,OC(Nc1nccs1)C(Cl)(Cl)Cl,2,1.995694851,OC(Nc1nccs1)C(Cl)(Cl)Cl
7414,0.9965233954470072,0.936152827031562,0.0186622854767513,0.275847466457863,0.4586132019768874,0.0560260602119351,0.0660855696015702,0.0245134100203779,0.3524384022859924,0.5021201937970874,0.009205005846731,1.0,0.8780717840967642,0.3573340156153603,0.304773005488836,0.9503058450494072,0.0119117249191058,0.3794343254441099,0.0169321671665379,0.0,0.9966176631716576,0.0486607667779865,0.0549744412105378,,0.1578272880352551,0.012526341759891,0.2040106064280285,0.4131884013743316,0.1357250032928495,COc1c(Cl)c(Cl)c(OC)c2[nH]c(C(F)(F)F)nc12,1,3.49841808,COc1c(Cl)c(Cl)c(OC)c2[nH]c(C(F)(F)F)nc12
3810,0.5749635487263387,0.7497714659126878,0.0244224945070171,0.2959018658349527,0.4685647177631874,0.0244962839219488,0.066027408755527,0.0232657162366083,0.3491208816989556,0.425863001170856,0.0092811500413886,1.0,0.6652635709459677,0.3569988859698768,0.2861039982691915,0.9488512841513704,0.0120451064714214,0.5432254105658363,0.0221583664086492,0.0706502983327036,0.8556444160136155,0.0216648962018657,0.0312232693318061,0.2204931332147917,0.1277784536426987,0.0122172715355769,0.20400178619719,0.4880110070634088,0.1276376109388352,O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1O,3,1.670277966,O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1O
8505,0.3443874746357012,0.935192583590578,0.0,0.0215102027798683,0.2707471917108931,0.0,0.6409931166076119,0.0068288521817755,0.3524658694710765,0.3364116560704155,0.038361667847145,1.0,0.6021191208795375,0.3637665853790292,0.2116875522333706,0.4904563659219202,0.0066437909032682,0.7080613890505209,0.0,0.0,0.2878571467613613,0.0,0.0181319582159129,,,0.0,0.2040345798511845,0.7962553316607532,0.0,CC[Si](Cl)(Cl)CC,2,2.082277062,CC[Si](Cl)(Cl)CC
1908,0.9956564228028226,0.9391359877071964,0.0164571745283952,0.2289907925173108,0.4957281228115962,0.0344440473825803,0.2091795675080185,0.030898091307775,0.3491314344874698,0.3711404229958717,0.0085390544487978,1.0,0.6946877893551828,0.3570141285021343,0.2701882925071272,0.9487680456190908,0.0056825382207575,0.5205834582014102,0.0149314847075303,0.1217572119039115,0.9951932600389312,0.0539206838483966,0.0389283302553269,0.2424617996199858,0.0776295671536904,0.0282413118232314,0.5908965436226806,0.4132595571779575,0.1170901748526013,O=C1CN2CCOC2(c2ccccc2F)c2cc(Br)ccc2N1,2,2.120524427,O=C1CN2CCOC2(c2ccccc2F)c2cc(Br)ccc2N1
8010,0.4399857198082926,0.93633888214689,0.011662938696332,0.2574688155493838,0.3739705043626684,0.0243535917590549,0.0088133943703866,0.0227191328251326,0.3418298432754991,0.29385405221766,0.0752266322500886,1.0,0.4796836786201938,0.359228082495103,0.1236183824113024,0.9597035414889272,0.0055595223406923,0.5026949297459646,0.0105817065067078,0.0,0.8537151891168585,0.0338062509321924,0.0122308077502183,0.0213118718430335,,0.0266429798861127,0.0347572287599183,0.4882128573028809,0.0,C=CC1(C)CCC(C(C)(C)O)O1,2,2.170394382,C=CC1(C)CCC(C(C)(C)O)O1
8828,0.4423235206943785,0.729935946144295,0.0184207921772006,0.3486541009518406,0.3568538620714234,0.0362157852837298,0.010914325426333,0.0184461569584878,0.3490449493705903,0.4193998965622064,9.134120781371808e-05,1.0,0.5733614279738942,0.3572540531126102,0.2254442081869488,0.9500133829837936,0.0059250464290919,0.4098102866523802,0.0167130619062157,0.0,0.8565207819371586,0.0115556796277628,0.0177663342456885,0.0912074114891395,0.0190096627068851,0.0060459814369954,0.0348421943689017,0.4879381199413554,0.0,COC(=O)c1ccc(O)cc1,3,1.434081075,COC(=O)c1ccc(O)cc1
5976,0.4394278465307955,0.936178730558783,0.008008867950672,0.2654823831061747,0.3576103798846617,0.0126340903972739,0.0111039356472067,0.0052246875684245,0.3532232310347518,0.3318409808535696,0.038731355634728,1.0,0.460981492267459,0.3571246292492556,0.1594635129772204,0.94940549231099,0.0,0.6118415614149729,0.0072663924857671,0.0,0.7122066948546958,0.0109890109890109,0.0058455956917257,0.0554854058182344,0.0145070877644708,0.0060459814369954,0.0347353902234093,0.4883122257311396,0.0,CC(C)(C)c1ccccc1O,2,2.241223383,CC(C)(C)c1ccccc1O
581,0.4420371802298173,0.7396980930311943,0.0812407213127733,0.2604562818374135,0.4850542561830453,0.1365166115893222,0.0067356024314884,0.1167895066354397,0.3416242852295892,0.3920388533892205,0.0721467996258927,1.0,0.588443396430838,0.3613489603627844,0.1531642193824905,0.9697262447129998,0.0615854644788788,0.5193390594854239,0.0737091647060935,0.0,0.8548331344577105,0.0,0.0641099526615165,0.1164668679372551,0.1401111639669332,0.0,0.0348545655761104,0.4879716201566492,0.0,O=CC(OC(C=O)C(O)C(O)C(O)CO)C(O)C(O)C(O)CO,2,1.990335049,O=CC(OC(C=O)C(O)C(O)C(O)CO)C(O)C(O)C(O)CO
7746,0.9956562041013222,0.765646503416532,0.0277756883548763,0.3170557488088701,0.4161971384624351,0.0353586364180732,0.0116370414845649,0.0162971983125401,0.3472951686145651,0.4760293074849062,9.134120781371808e-05,1.0,0.7191450425698175,0.3565965294520839,0.2981758000445991,0.9469858312865452,0.0227393860530449,0.539703889595512,0.0252006968265655,0.0235634225427433,0.9951935110213764,0.0253273933899389,0.0299343985484114,0.102250977764965,0.1206974001869901,0.0094468459953054,0.0608287732423777,0.4132595941882038,0.0847825707614131,O=C(O)c1c(F)c2ccccc2[nH]c1=O,2,2.550637348,O=C(O)c1c(F)c2ccccc2[nH]c1=O
11921,0.4423185601746258,0.740093971191342,0.0220748629228607,0.2929138665843422,0.4735193760045049,0.0479352866455109,0.066069316294588,0.0174293772923597,0.347290450850209,0.4488118143750366,0.0193148488112453,1.0,0.6476066023612945,0.3574405794534429,0.2818212003357649,0.9507030146985226,0.0119837555257806,0.3948772441768696,0.0200283759271564,0.0219728006738215,0.8557027737559245,0.0265535310873126,0.036473340441799,0.1902313065374404,0.0731219213435424,0.0112819549522427,0.2040105792912573,0.4879274874113231,0.0,CC(Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1)C(=O)O,2,2.764255787,CC(Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1)C(=O)O
2628,0.442418455092318,0.9363394545050806,0.0331875136087412,0.2538202875586269,0.5221649386071797,0.0607120692056787,0.0096043961903174,0.0417952815252515,0.3488524620506723,0.4119886190962022,0.1245507693844957,1.0,0.4951167071918229,0.3588185788751143,0.1383215839640953,0.9576970161250888,0.0121174181933772,0.4091954863036866,0.0301108097914907,0.10644944970101,0.8565768682782678,0.0368035844001598,0.0294727946735816,0.2207952826595315,0.0644155226671887,0.0316912782441449,0.0348497654965717,0.4879043396519066,0.0,CCCCC(C)(C)C(O)/C=C/C1C(O)CC(=O)C1CCCC/C=C/C(=O)OC,1,3.844,CCCCC(C)(C)C(O)C=CC1C(O)CC(=O)C1CCCCC=CC(=O)OC
11708,0.4416189396090582,0.9361516663059573,0.0171697777073972,0.2657565858166223,0.4893367888537827,0.0354438884111308,0.0114911035650623,0.0189421549919081,0.3489255219068681,0.3636928834924116,0.0482058353433089,1.0,0.5008067683969022,0.3569629485990708,0.2025929041987458,0.9486348774491136,0.0,0.3750938965659405,0.0155780248199565,0.048677497658882,0.8558469941904271,0.0173026177257567,0.0180781091446557,0.229421321966168,0.0612151041700302,0.012091962873991,0.0348179377588134,0.4879716200554621,0.0,COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1,3,1.491868491,COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1
9187,0.9956565496280192,0.7670431565422332,0.0260416872859716,0.2860292465881179,0.516564890562515,0.0353586364180732,0.0116895564695364,0.0539090088559451,0.3472757387105891,0.45660710411682,0.0381721365734523,1.0,0.6474441027281438,0.3565503418179281,0.2035436509511337,0.9466669370243048,0.0170876751577291,0.446962766854045,0.0236274492196619,0.1916315716551994,0.995193500376025,0.0682093562163715,0.0453984554253981,0.2617519466837295,0.156047894682734,0.0502890519728546,0.0608287890145076,0.4132594904492193,0.1599884244662597,CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1,3,1.680518018,CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1
7173,0.995656515887019,0.937763115978556,0.0160494071537441,0.2486100337426603,0.5276861248965568,0.0353586364180732,0.0115795758115222,0.0353637280099273,0.3491222164839608,0.3513573550374896,0.0753279598151849,1.0,0.546716777807694,0.3568892893292179,0.1929348630276779,0.948272016843122,0.0,0.5276836449000233,0.014561520087642,0.0788598696875672,0.9951928055111906,0.0578677687250485,0.0251405114780174,0.3190512567196387,0.0873961061010331,0.0258062219520783,0.0608287885464855,0.413259534077762,0.0504346877234025,CC1C2Cc3ccc(O)cc3C1(C)CCN2CCCC(=O)c1ccc(F)cc1,2,2.581484297,CC1C2Cc3ccc(O)cc3C1(C)CCN2CCCC(=O)c1ccc(F)cc1
2149,0.443492292184527,0.9410171855278312,0.0350402818741463,0.0322108515249759,0.4690716133985783,0.0558148956936112,0.1359166618301435,0.0248666988009044,0.3456876467018049,0.454030765356842,0.0073150520623366,1.0,0.6359250286346697,0.356605783550638,0.3224025716326689,0.8461923630595244,0.0263830245463279,0.5310248598799684,0.0348018174960938,0.0730162464883231,0.8559445302607724,0.0336560873299338,0.0359856268875838,0.218038114287651,0.1685976890274326,0.0146828195105527,0.1745516925350694,0.487888386525541,0.0,O=C1c2ccccc2C(=O)c2c1cccc2S(=O)(=O)O,3,1.158784518,O=C1c2ccccc2C(=O)c2c1cccc2S(=O)(=O)O
2426,0.581582849601489,0.7366062294995914,0.0336348700488924,0.2632294740665797,0.456786268503717,0.036534385483476,0.0662859850613414,0.0338388489270811,0.3473054424772255,0.4221749346713554,0.0251498699312757,1.0,0.7741036623793435,0.357223811516724,0.2750090456002251,0.9499643113023352,0.0217429724943573,0.3983943502137449,0.0305166933065138,0.0530777646239325,0.9952013002874346,0.0333113503497765,0.0487823150914353,0.1378920893605332,0.0744656605843202,0.0154123756037806,0.2040149870929468,0.4852863490955404,0.1332181571031623,O=[N+]([O-])c1ccc([C@@H](O)[C@@H]2COC(C(Cl)Cl)=N2)cc1,3,1.706315155,O=[N+]([O-])c1ccc(C(O)C2COC(C(Cl)Cl)=N2)cc1
6738,0.4426002387952439,0.7085475211647403,0.0208238484530572,0.276113534586534,0.4749748422044856,0.0471633897729119,0.0073312989171586,0.0254887345313112,0.3488704371046865,0.393627364236304,0.1167534800811477,1.0,0.4813937836760906,0.3608891840019691,0.1172174662388172,0.9678365951960076,0.0,0.4098253496601818,0.0188933388408972,0.0561790697707233,0.8568320326677593,0.0,0.0248604991998743,0.1339259635928686,0.0154739299563661,0.0,0.0348577857237127,0.4878635274678566,0.0,CCC(CC)COC(=O)CCCCC(=O)OCC(CC)CC,3,1.747837381,CCC(CC)COC(=O)CCCCC(=O)OCC(CC)CC
12035,0.4399624521678686,0.5084062396768333,0.011662938696332,0.3068990426275763,0.2904098105702824,0.0243535917590549,0.0057617331669952,0.0252610819904528,0.3524253841525919,0.2441174611712927,0.0292568759261472,1.0,0.4834678753255075,0.3620531240868667,0.0910319000786499,0.9734750651343655,0.0,0.4925334316830933,0.0105817065067078,0.0867105110487778,0.8532390112891197,0.0,0.0120328939761772,,,0.0,0.0347566759309919,0.4882142796440597,0.0,CCOCCCCO,2,1.470469295,CCOCCCCO
8024,0.5886977238229434,0.7306153764669397,0.0467348918228785,0.3326276752108211,0.4366265897015976,0.0468336806959526,0.0089309046498371,0.0350693977985469,0.3472405158279515,0.510914247682411,9.134120781371808e-05,1.0,0.761109825303868,0.3591259001191911,0.2817195636644728,0.9592989141356968,0.0225771409665634,0.4417192009707376,0.0424022557066144,0.0,0.9952016267550704,0.0460255984004099,0.0570965337460775,0.0760774034955921,0.0224909746425996,0.0188499815025855,0.0349635089936424,0.4852835361236803,0.3023120777328557,O=C1CN(N=Cc2ccc([N+](=O)[O-])o2)C(=O)N1,2,2.595830059,O=C1CN(N=Cc2ccc([N+](=O)[O-])o2)C(=O)N1
3958,0.9960903550924642,0.7620523775331375,0.0293711276945307,0.2666902513877023,0.513046063950878,0.0806075961269416,0.011193302067237,0.0389628427068835,0.3488473599442056,0.5410853137307249,0.0390127256387525,1.0,0.6733239161526171,0.3571177273244412,0.2170629106366465,0.949387199397208,0.0301606341194927,0.4060933298509741,0.0266482283004974,0.1001385477618766,0.9956235240273784,0.0242925142847023,0.0485629307450011,0.1432916025440206,0.2574075172471955,0.0101017490821426,0.0608525966199576,0.4132237874594233,0.0481842637040804,COC(=O)C1=C(C)N=C(C)C(C(=O)OC)C1c1ccccc1OC(F)F,3,1.764360601,COC(=O)C1=C(C)N=C(C)C(C(=O)OC)C1c1ccccc1OC(F)F
262,0.5759214139955622,0.7439521940673701,0.0125022268849343,0.2691362492501785,0.3614837019612162,0.0,0.1358648131298206,0.0101390340728975,0.3490574484295038,0.3794628766868274,9.134120781371808e-05,1.0,0.7486505402277234,0.3573619378657197,0.3339392635328199,0.8452855387884824,0.0,0.582072735548665,0.022869560532318,0.0219728006738215,0.6127565471648314,0.0383171819804594,0.0251653414585484,0.0832281087273516,0.0406773778846502,0.0214203166402932,0.2040017848849957,0.535241014748726,0.2296964323093356,S=c1[nH]c2ccc(Cl)cc2[nH]1,1,3.090260405,S=c1[nH]c2ccc(Cl)cc2[nH]1
8098,0.5736090870394046,0.7457812233380994,0.0275381539618757,0.335318546793356,0.4363649875453265,0.0371303743192227,0.011057080854998,0.0163582793380527,0.3491487886179231,0.3885546156585281,9.134120781371808e-05,1.0,0.6080663007311323,0.357249685089677,0.2511685947297403,0.9499975497846934,0.0058633814946676,0.56014976094662,0.0249851834557568,0.024880933399369,0.8556471984862533,0.0240619564130122,0.024362580335824,0.1698205680246502,0.0517037519942984,0.012091962873991,0.0348079896526384,0.4880064724068613,0.0745391890675075,O=C(Nc1ccc(O)cc1)c1ccccc1O,3,1.534076504,O=C(Nc1ccc(O)cc1)c1ccccc1O
670,0.4413914763473099,0.7033542444263012,0.0067578534808685,0.2856036428080862,0.238286411496581,0.0118621935246749,0.0069174418866906,0.0064171610508044,0.3417774751983726,0.312755500338348,0.029998971518738,1.0,0.4669148854654289,0.3609783847300322,0.1070075998095087,0.9682259119686092,0.0,0.5331055437439924,0.0061313553995079,0.0280895348853616,0.8546091246886651,0.0,0.0056014002084211,0.0182557251738753,,0.0,0.0348049393354123,0.4880212954970748,0.0,CC(C)CC=O,3,1.1525586840000002,CC(C)CC=O
1681,0.4426406938910976,0.9378569248122298,0.0244779191987173,0.0244095044850975,0.3820220915044258,0.0572605691101522,0.1391437445101965,0.0329655045716465,0.3490910659674452,0.4600164953673079,0.0103079165089854,0.8562454352814747,0.704221146945595,0.3637352732789748,0.1737900443869172,0.8419624916777139,0.0126722735438417,0.4107950823223989,0.0348197769436611,0.0622072743309023,0.8565875446005645,0.0,0.0440181950649037,0.0182557251738753,,0.0,0.1745771071745705,0.4878967949992582,0.0,CCOC(=O)CSP(=O)(OC)OC,1,2.772866329,CCOC(=O)CSP(=O)(OC)OC
12160,0.4422905966028536,0.9365895476282042,0.0184207921772006,0.2648178774962321,0.5218892578723454,0.0362157852837298,0.0116545573129505,0.0179377671254238,0.3490396203070005,0.3915193070210767,0.1633837830314612,1.0,0.4549333574943542,0.3567215857618509,0.1302382955563368,0.9474392341447652,0.0,0.4102586734954726,0.0167130619062157,0.0280895348853616,0.8565195999359121,0.0132215227408378,0.0183884786552661,0.1401250006958845,0.0573109837035973,0.0045344860777466,0.0348409596104778,0.4879418368127733,0.0,CCCCCCCCOC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,2,2.047673089,CCCCCCCCOC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
10036,0.5760909733488446,0.7289045722354176,0.0394465448643084,0.342463084571241,0.4443849002454405,0.0588828911346929,0.0076097360848421,0.0431979691958936,0.3485111141458731,0.5001851197984227,0.0103079165089854,1.0,0.7025672883989139,0.360146357668,0.2028723797843656,0.9645974475681036,0.0117884279237596,0.3934501038005547,0.0357895871123003,0.0265388823119662,0.8567300456184985,0.0126890169052664,0.0508184357348565,0.0435032905421617,0.0541065839745919,0.0031415841091483,0.0348517010209805,0.4879003265862141,0.2116498132289215,CCOC(=O)C(=O)Nc1cc(OC)nc(OC)n1,2,2.2028117380000003,CCOC(=O)C(=O)Nc1cc(OC)nc(OC)n1
936,0.6027495516872394,0.747383379694332,0.0454403293810249,0.2896428375543604,0.6073938705108216,0.0237243870493498,0.0660688552222704,0.0357684615218892,0.3489072365922436,0.4216935359935814,0.0383550131047673,1.0,0.6642278069747749,0.3566852840537887,0.2844243182232017,0.9472227787888092,0.0119940883245286,0.528511655354047,0.0412277078357069,0.0,0.8558373298677114,0.1108171090708314,0.0794021098297283,0.4080899272343823,0.2237039158606925,0.054034069593748,0.2040105969103579,0.4879708687594989,0.2379437800273708,CC1=NN(c2ccccc2)C(=O)C1N=Nc1ccc(-c2ccc(N=NC3C(=O)N(c4ccccc4)N=C3C)c(Cl)c2)cc1Cl,3,1.7947958169999998,CC1=NN(c2ccccc2)C(=O)C1N=Nc1ccc(-c2ccc(N=NC3C(=O)N(c4ccccc4)N=C3C)c(Cl)c2)cc1Cl
9700,0.5815886084876867,0.7599933569320166,0.0234644391219145,0.3193000521333461,0.46888681485099,0.012180793724421,0.0121781013187876,0.0243264785847583,0.3473229822439645,0.441041610240047,9.134120781371808e-05,1.0,0.6258663940087307,0.3561811861355475,0.2503147255554191,0.9450519141094246,0.0,0.4639416698431846,0.0212891291463874,0.1366469441297085,0.9952012946024654,0.0363723041673416,0.0318646631456962,0.2000064664759169,0.1022709992106836,0.0139843448430389,0.0349586500448656,0.4852882910244436,0.1925251950936307,CN(C)c1cccc2nc3cccc([N+](=O)[O-])c3cc12,0,4.04676822,CN(C)c1cccc2nc3cccc([N+](=O)[O-])c3cc12
12558,0.5740544332280375,0.7350278966903898,0.0080405392030721,0.2781470004744608,0.3726075172317473,0.0118621935246749,0.0660245949290445,0.0231641983284399,0.3473583014216088,0.3924123204372625,0.0665955756991949,1.0,0.5855903283795156,0.3607881642758394,0.1472683347884752,0.9674197685916812,0.0,0.5152134369302165,0.0072951276018749,0.0550633054280542,0.8556502195564992,0.0051802694592421,0.0184100237290347,0.064841172515822,0.0072535438822354,0.0222143542724669,0.2040017833935704,0.4880208491449465,0.1114247476290328,CCN(C(=O)Cl)C1CCCCC1,1,2.675975287,CCN(C(=O)Cl)C1CCCCC1
13210,0.5751079793478764,0.7112759671296447,0.0201904234050555,0.3021643442827009,0.4622628222027229,0.0218569998443633,0.0091064433088777,0.0258590616171126,0.6276019049183383,0.3596638580156108,0.0379892600421372,1.0,0.5693124531538529,0.3591416808351376,0.1875315798872927,0.9593472293748851,0.0,0.3724835675993082,0.0183186365187406,0.0572634389105794,0.855370005829097,0.0126890169052664,0.0266399079691906,0.079419384630915,0.0013188261604064,0.0098730463433186,0.0348172670849366,0.487964872279371,0.1256086778139039,C(=N/CCCCCC/N=C/c1ccco1)\c1ccco1,1,2.745,C(=NCCCCCCN=Cc1ccco1)c1ccco1
196,0.4426474879520299,0.7388420310164653,0.0244779191987173,0.3423140982042882,0.4092155957621152,0.0588828911346929,0.0087343348281815,0.0321675326719873,0.3489071412869307,0.4803322793558423,0.0307410671113289,1.0,0.5625405056035067,0.359209239580109,0.1569225924228494,0.959329128969656,0.0118500928581839,0.3759698464249894,0.0222086528618379,0.0,0.8568770889344255,0.0,0.0308737494574787,0.0588511600664416,0.0345428495674741,0.0,0.0348611092394411,0.4878636630406759,0.0,CCOC=C(C(=O)OCC)C(=O)OCC,2,2.368780241,CCOC=C(C(=O)OCC)C(=O)OCC
10135,0.575296438220229,0.7558314190811415,0.0317504305310873,0.2980721363625062,0.5369939843169206,0.0355865805740247,0.0660276185461627,0.0290845395089621,0.3488670369503912,0.3768733985358903,0.0197823962175663,1.0,0.635210344659546,0.3570231159748961,0.2399557962475655,0.9489284226240428,0.0,0.4469369815472218,0.028806953898098,0.126933887676454,0.8559974383972253,0.0495384335947182,0.0439743881286326,0.2862527272337335,0.100765339560099,0.0299949874190335,0.2040017901126227,0.4879708655549984,0.1282798257389481,Cc1ccc(C(=O)c2ccc(CC(=O)NCC(=O)Nc3cccc(Cl)c3)n2C)cc1,2,2.474975072,Cc1ccc(C(=O)c2ccc(CC(=O)NCC(=O)Nc3cccc(Cl)c3)n2C)cc1
9678,0.5740446384641673,0.7523595214446407,0.0085908272135236,0.2288435504415721,0.4530186262319058,0.023439002723562,0.2092162327573016,0.0387297960058681,0.3524385565070518,0.3594675820675732,0.0302735197050079,1.0,0.6170186508375312,0.3572603170965172,0.189735995912374,0.9493918295420108,0.0,0.3771270903797962,0.0077944002442484,0.0725375296751014,0.8536552035497348,0.0166750357136659,0.0317249634655533,0.1052333245741495,0.0512502846513989,0.0045344860777466,0.5909052765729239,0.4881802123836994,0.0693550888173963,CCN(CC)CCOCc1cc(Br)cc(Br)c1OC,1,2.8977754960000004,CCN(CC)CCOCc1cc(Br)cc(Br)c1OC
10626,0.577354498480241,0.7276938142682758,0.052012114254043,0.0958203026152273,0.5189858023017719,0.0476618015567111,0.1390233993917896,0.0571628185171535,0.3250770442673686,0.4946416640129088,0.0394734512273189,1.0,0.7860785026708557,0.3622949829015214,0.2349941877000821,0.8362630941639152,0.0120961246183141,0.5007769467568776,0.0835401663044844,0.2642465553507639,0.8572105056624582,0.0,0.0893847419746615,0.0432677926842312,0.0154739299563661,0.0,0.1753686176073954,0.4875996960711444,0.2580112477000391,C/C(=N/OC(=O)N(C)SSN(C)C(=O)O/N=C(/C)SCCC#N)SCCC#N,1,3.764,CC(=NOC(=O)N(C)SSN(C)C(=O)ON=C(C)SCCC#N)SCCC#N
12729,0.5737906649159623,0.7412447057689395,0.0384132702547556,0.27331311575375,0.4955390675309028,0.0590255832975868,0.007245956795401,0.0497830336792436,0.3488870455704859,0.452770187482135,0.097052302382659,1.0,0.580632302731612,0.3608364004423809,0.1392607217504033,0.9676108332793246,0.0299028902794012,0.4127220688848911,0.0348521039492824,0.0286317194552897,0.8566937138190873,0.059290472220245,0.0437174124720885,0.0991077136642856,0.115754087992646,0.0268129257846201,0.0348536100465342,0.4878989851650986,0.1040392304369483,CCOC(=O)C1OC1C(=O)NC(CC(C)C)C(=O)NCCC(C)C,3,1.534579415,CCOC(=O)C1OC1C(=O)NC(CC(C)C)C(=O)NCCC(C)C
10481,0.4426358623155284,0.708695091409903,0.0208238484530572,0.3770917685260476,0.3333441813002484,0.0471633897729119,0.0085783294120679,0.0265055141974393,0.3488204155604946,0.4331664910000113,9.134120781371808e-05,1.0,0.5964067070658906,0.3593533037981585,0.1909326136994999,0.9601411647832836,0.0118500928581839,0.4084062414097662,0.0188933388408972,0.053162224019951,0.8568288719080037,0.0,0.0236608730161651,0.0365114503477506,0.0048356959214902,0.0,0.0348591561064808,0.4878586799269697,0.0,COC(=O)/C=C/C(=O)OC,2,1.808,COC(=O)C=CC(=O)OC
10087,0.5741479618059502,0.7570778559448008,0.0116946099487321,0.2874249505840452,0.469069577184723,0.0235816948864559,0.0115177378053298,0.0198372393524386,0.3491310583799999,0.3731011123404323,0.0193148488112453,1.0,0.5453034491936465,0.356916784073127,0.2206400497250959,0.9484110631243122,0.0,0.5042319643890769,0.0106104416228156,0.133293787678992,0.8556686782290162,0.0187985435633577,0.019682979257379,0.2360796846914298,0.1197533709790306,0.012091962873991,0.0348068792746797,0.4880100004970903,0.0671508900191296,CCOC1c2ccccc2C(=O)N(C)c2ccccc21,2,1.824984458,CCOC1c2ccccc2C(=O)N(C)c2ccccc21
12922,0.5762137886248542,0.7400086952207836,0.017466695698648,0.2639348767977238,0.4156550424264426,0.0235816948864559,0.007864728700578,0.022430697013424,0.3491447069640072,0.3962354479880142,0.0292568759261472,1.0,0.597425577273263,0.3601754949192663,0.1686063538068814,0.9644607818594554,0.0,0.4110875064134687,0.0158474165334674,0.1087404914951915,0.8565205538443784,0.0371838447029557,0.0261457943582158,0.1124406476432928,0.0456588129002588,0.0314700870800331,0.0348392963780463,0.4879541745348049,0.1710864051953964,CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C,2,2.359089572,CCC1C(=O)OCC1Cc1cncn1C
7765,0.5842387003536083,0.7632571241698167,0.6938577564876574,0.1185466476328396,0.933733463519918,0.6111470447392136,0.1357082029790596,0.6313256211946475,0.3468281023862583,0.5792046545622912,0.8571724863332081,1.0,0.6556129453361328,0.3566594546781276,0.1658113715237387,0.848954351998083,0.6686673960889393,0.5519312355981157,0.6477074765180212,0.5690238326384025,0.8637686559352938,0.0558971330729627,0.6641413238706837,0.0,0.0,0.0448570050097384,0.1745117626583764,0.4878636936042293,0.2311818910002989,CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)CO)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C)C(C)C,0,5.438572618999999,CCC(C)C(NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(NC(=O)C(N)CO)C(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(N)=O)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(C)C)C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)NC(CCSC)C(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(C(=O)NC(CCC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(CC(=O)O)C(=O)NC(C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)O)C(C)C)C(C)C
5594,0.4407307468169492,0.9382066346227752,0.0146162829826401,0.0156602703829891,0.4674608315086249,0.044768921152345,0.143807007701987,0.037058237529873,0.3514332477021479,0.3791094082742168,0.0409576424125007,0.8000991937444608,0.7123865077296039,0.3637467080931089,0.193190958718064,0.8234687220370694,0.0113026467915718,0.52912803336263,0.0706237316140155,0.0444902785258286,0.8538674274810203,0.0,0.0722647724154995,,,0.0,0.1749374130051695,0.488171983545793,0.0,CCOP(=S)(OCC)SCSCSP(=S)(OCC)OCC,0,4.704635936,CCOP(=S)(OCC)SCSCSP(=S)(OCC)OCC
7206,0.6024039839957511,0.93786662473968,0.0379184069360042,0.030740105611101,0.4802587946529469,0.0684527993982385,0.1357305165490786,0.0331948356337908,0.3490704833179202,0.5705850984946119,0.0409576424125007,0.8232420413637325,0.6709121864405266,0.3593009178385675,0.1618276494607154,0.8698212464809493,0.0136280779575596,0.3862154174308093,0.0379267613728201,0.0,0.8558774208292236,0.0144410045370474,0.0590290913667896,0.0576666779755668,0.0388345480152746,0.0038476390257247,0.165082192411136,0.4879599095558374,0.1139632725953282,COC1=C(OP(=O)(OCC(C)C)OCC(C)C)CN=NC1=O,0,3.967845568,COC1=C(OP(=O)(OCC(C)C)OCC(C)C)CN=NC1=O
4866,0.6153172564152316,0.9591766684650984,0.0408717512223123,0.235655513259501,0.5062259225619132,0.0369876821563288,0.0114513689377284,0.0531280674856409,0.3413630182519159,0.5265153898439636,0.0810818388720753,1.0,0.6291468114396539,0.3568851105414666,0.1974139217398203,0.9482282148778848,0.0109343638668953,0.3919084200447821,0.0370826673371526,0.0507703348022055,0.8537234874902715,0.1072372210142665,0.0448374434112835,0.2225029429000845,0.1273863596727902,0.0440378184472485,0.034763306910704,0.4882060946571837,0.2023070490931037,CN1CCC23c4c5ccc(O)c4OC2C(N=[N+]=N)CCC3(O)C1C5,1,3.238943624,CN1CCC23c4c5ccc(O)c4OC2C(N=[N+]=N)CCC3(O)C1C5
1092,0.4422996139691655,0.7265230022124848,0.0184207921772006,0.2753900978527105,0.394961642216724,0.0362157852837298,0.007239676884183,0.0241081754330358,0.3490322138646268,0.4269657467766924,0.0776459182479123,1.0,0.4892809673353485,0.3607714825437118,0.111086991031034,0.9672665289246076,0.0119837555257806,0.4132589760133603,0.0167130619062157,0.0,0.8565200152981132,0.0,0.0179108247203784,0.0635418440806255,0.0190096627068851,0.0,0.0348412182216682,0.48794058796897,0.0,CCCCC(CC)COC(=O)C(C)O,2,1.866492411,CCCCC(CC)COC(=O)C(C)O
141,0.5740472924885214,0.9401988330791784,0.0356222411369979,0.0318500258734913,0.486903598960714,0.0623518392175369,0.1359690644478546,0.0563187414370134,0.3449387317237714,0.428656337394534,0.0190403006249754,1.0,0.6711792019733414,0.3574511287991462,0.1797646250392542,0.8459384873293877,0.0200862138970232,0.4732940636663267,0.0383398286668701,0.0821443723099485,0.855892629859435,0.0051802694592421,0.0566784940635939,0.0635655621348526,,0.0069812980203296,0.1745608439479199,0.4878245510881267,0.060935259696894,CS(=O)(=O)OCCCN(CCCOS(C)(=O)=O)c1ccccc1,0,3.983071702,CS(=O)(=O)OCCCN(CCCOS(C)(=O)=O)c1ccccc1
9052,0.4422700004629021,0.7298631935813297,0.0104119242265286,0.284413206296954,0.3984511037534651,0.0235816948864559,0.0109123559432831,0.0127756549743119,0.3491312853777167,0.4181380760978542,0.029998971518738,1.0,0.4960293228111505,0.3572673852501021,0.1710030954837681,0.9501185505513629,0.0,0.4146124501700448,0.0094466694204486,0.0,0.8565237713042856,0.0051802694592421,0.0124661608201621,0.0951822604990963,0.0160333704833553,0.0069812980203296,0.0348392804907924,0.4879543368733843,0.0,CC(C)CCOC(=O)c1ccccc1,3,1.48248071,CC(C)CCOC(=O)c1ccccc1
7629,0.5744853264632555,0.7441940306040757,0.1315940537223618,0.2712329068427521,0.6992019047677767,0.2126633304667853,0.0084627924685559,0.1457652305308545,0.3488809590161048,0.4578339342637386,0.3221725802298103,1.0,0.5945217668927784,0.3609193784031481,0.1496299238601703,0.9679416952324564,0.1959313416360681,0.424783719821871,0.1193944074280274,0.0,0.8590713169330386,0.0,0.1500851716337142,,0.0,0.0,0.0349871419303634,0.4878634962571215,0.096359534034794,CC(C)C1NC(=O)[C@@H](C(C)C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)OC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)OC1=O,0,5.443786173,CC1OC(=O)C(C(C)C)NC(=O)C(C(C)C)OC(=O)C(C(C)C)NC(=O)C(C)OC(=O)C(C(C)C)NC(=O)C(C(C)C)OC(=O)C(C(C)C)NC(=O)C(C)OC(=O)C(C(C)C)NC(=O)C(C(C)C)OC(=O)C(C(C)C)NC1=O
4845,0.5735993431714135,0.7398537057840775,0.0200795740216552,0.2834123075137437,0.4533260176570229,0.0360730931208359,0.0107031834153912,0.0374762950100635,0.3417666784000125,0.3812510054636723,0.0384466847597221,1.0,0.5481273548744848,0.3574501494023175,0.1539072403705508,0.950962637750712,0.0060587090966886,0.3846042439893647,0.0182180636123632,0.0550633054280542,0.8538197466449869,0.0103605389184842,0.0256968730721895,0.1219161567217376,0.0256924896526316,0.0060459814369954,0.0347687808576177,0.4881882051590248,0.0637234915059776,C=CCOc1ccccc1OCC(O)CNC(C)C,2,2.54301041,C=CCOc1ccccc1OCC(O)CNC(C)C
3130,0.5756404444841203,0.9389110799179196,0.017838832914349,0.2668256474057294,0.4803961993847717,0.0243535917590549,0.0115209588677158,0.0364962544154898,0.3526928894656268,0.3594314327812536,0.0085390544487978,1.0,0.5820270261171093,0.356910193317656,0.2334728732224563,0.9483984304983673,0.0056825382207575,0.3750912372762824,0.0161850541477344,0.1016479659436128,0.85358817678162,0.0915890714340486,0.0266610189323685,0.2169785936004773,0.0540394116935326,0.0427845253200288,0.0347607511827336,0.4881986560129701,0.1284471306311291,COc1ccc(C2(O)c3ccccc3C3=NCCN32)cc1,1,2.845604938,COc1ccc(C2(O)c3ccccc3C3=NCCN32)cc1
4443,0.4423441361474483,0.7438463461552712,0.0300837308735327,0.2836355669482347,0.4823426259594568,0.0605693770427848,0.0124900561095335,0.043136273698564,0.349090959912519,0.4017854270687378,0.0280472329272353,1.0,0.5468757380486727,0.3558940984374491,0.1970547549125212,0.943419749056594,0.0244156796606646,0.3751144568494533,0.0272947684129236,0.0,0.8565389832275611,0.0246018744816055,0.0300737894719215,0.2308239857194963,0.0903420413050468,0.0104719470304945,0.0348456683998385,0.4879241087137732,0.0,COc1ccc2cc(C(C)C(=O)OCC(O)CO)ccc2c1,2,2.271174286,COc1ccc2cc(C(C)C(=O)OCC(O)CO)ccc2c1
6747,0.4399807249314651,0.7051254482245639,0.011662938696332,0.2813396841068203,0.351335674097782,0.0243535917590549,0.0067539632226881,0.0247526921573888,0.3524254269887917,0.2855632940612385,0.0674293429467405,1.0,0.4602303681497825,0.3612045987062649,0.0921169882914414,0.9693510693096238,0.0,0.4971572710432571,0.0105817065067078,0.0,0.8533579719372772,0.0,0.0122228707190626,0.042623743686067,,0.0,0.03475714535595,0.4882129113941129,0.0,CCCCC(CC)OCCO,2,1.846882162,CCCCC(CC)OCCO
6560,0.5882375060959044,0.9379874144485002,0.0412597240642134,0.2572139087218127,0.5510306939097355,0.0718023658577546,0.0109383504320678,0.0359150077787797,0.3471698318766734,0.4224715634796439,0.0576803150518898,1.0,0.6046974941728638,0.3574504482457591,0.2130964074871843,0.9510910306578718,0.035509593226407,0.4125215775582039,0.0374346725094735,0.0,0.8567528128328531,0.0652428239419222,0.050923389823289,0.2789104068351113,0.0532467279162891,0.0315421282398982,0.0348702177336287,0.4878636087997645,0.0891863106466863,CCCCC1(COC(=O)CCC(=O)O)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,2,2.411500868,CCCCC1(COC(=O)CCC(=O)O)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
1797,0.5738280732065879,0.9412270136837182,0.0297986896019319,0.0315737271172231,0.4244808552872375,0.0326887160952503,0.1359127095494897,0.0287922524310824,0.3467415370164893,0.4186476773239781,0.0073150520623366,1.0,0.7944332171547636,0.3572610156766715,0.2407065596034956,0.8463990467509893,0.0099489743934044,0.5449597316106914,0.0300461557802481,0.0551706017672559,0.8557238692682472,0.0124260028731327,0.0425836086100196,0.0912074114891395,0.0426752498792811,0.0052359735152472,0.2040017871258629,0.4879327391179858,0.1444240429909284,CNC(=O)c1ccc(Cl)c(S(=O)(=O)NC)c1,2,2.273361794,CNC(=O)c1ccc(Cl)c(S(=O)(=O)NC)c1
11070,0.5769729083972399,0.7121444675482305,0.0197193135256042,0.3558380391007961,0.3204701572930655,0.0,0.0109237095774544,6.257541731269304e-05,0.3253635478601213,0.3405986767875122,9.134120781371808e-05,1.0,0.5570410521950523,0.3572175925946658,0.2528474482101755,0.9500141403989752,0.0,0.5132056972420074,0.0178912016666367,0.024880933399369,0.7230970929884911,0.0125062767852494,0.0115650150394561,0.0851659693582735,0.0048356959214902,0.0060459814369954,0.0177827033957162,0.5348761634709116,0.2418777039594894,N#Cc1ccc(N)cc1,1,2.6011015790000003,N#Cc1ccc(N)cc1
758,0.6045511770563323,0.9413778116925676,0.0552069518399018,0.0320240692424637,0.5687338836646664,0.0641810172885227,0.1359582357246084,0.0414431176987075,0.3449565405437542,0.4570536239231154,0.0145387629168595,1.0,0.7091643682826912,0.3559211866475044,0.2975689195418441,0.8461020006894072,0.0200862138970232,0.5184194393563546,0.0561089060900486,0.0479021713721843,0.8553440078779777,0.0680096596232279,0.0696024810760006,0.3836527817432516,0.1359432690445233,0.0296645705527829,0.1745610859100518,0.4878236837962248,0.1163211620299734,O=S(=O)(O)c1ccc(C=Cc2ccccc2)c(-n2nc3ccc4cc(S(=O)(=O)O)ccc4c3n2)c1,2,2.307537968,O=S(=O)(O)c1ccc(C=Cc2ccccc2)c(-n2nc3ccc4cc(S(=O)(=O)O)ccc4c3n2)c1
3118,0.4405159414943844,0.9376355424545088,0.00730814149132,0.0189501497419382,0.2707471917108931,0.0223844605761725,0.1438552605676456,0.014436951364793,0.3502677456307357,0.3772438953324659,9.134120781371808e-05,0.902731700430578,0.7696647036214129,0.3673270289446085,0.2125879604957311,0.8229804547477716,0.0056513233957859,0.5258900300009943,0.0356171764156534,0.0622072743309023,0.8535432282237478,0.0,0.0301851448024823,,,0.0,0.1749311037030044,0.4882538888645475,0.0,COP(=S)(S)OC,3,1.417407179,COP(=S)(S)OC
1527,0.5764983855063781,0.7646038078597138,0.0467942754211286,0.3100828204567195,0.5382588223825703,0.0607120692056787,0.0112780703542716,0.0317541026082935,0.3468393674515703,0.4298044671329254,0.0586969588307505,1.0,0.6197311679093069,0.35701367235225,0.2267495207189827,0.9488009899992852,0.0178163096950065,0.3858473763032407,0.0424561340493166,0.1272356171253885,0.8560581629433252,0.0411344823046684,0.0501125930255578,0.306972939845075,0.1541049125010132,0.0123592672702875,0.0348553941550106,0.4878974943252693,0.090101054053753,CCCc1c(OCc2cccn3c(=O)c(CC(=O)O)cnc23)ccc(C(C)=O)c1O,2,2.011174874,CCCc1c(OCc2cccn3c(=O)c(CC(=O)O)cnc23)ccc(C(C)=O)c1O
10940,0.4422708082026743,0.9584043171784944,0.0104119242265286,0.2384294091700251,0.417663312888593,0.0235816948864559,0.0095069570627399,0.0122672651412479,0.3417084881727616,0.4125203748868725,0.0681714385393314,1.0,0.4785373728872386,0.3595221019600791,0.1465740818432301,0.961161304886519,0.0,0.4163111079448415,0.0094466694204486,0.0502703799302867,0.8565491594546181,0.1314387038410821,0.0124157998630233,0.0714408628220744,0.017271424783737,0.1419756824315159,0.0348392970259425,0.4879543342504734,0.0,C=CC(=O)OC1CC2CCC1(C)C2(C)C,2,1.622334966,C=CC(=O)OC1CC2CCC1(C)C2(C)C
1022,0.4423078862717176,0.7414868337970912,0.0153724341336922,0.2730148411379526,0.4042895328715221,0.0353011962482369,0.0109506950259343,0.018946063281924,0.3491611407102311,0.4422093361852036,0.0283217811135052,1.0,0.5453047317020261,0.3572462026572143,0.2084874257419696,0.9500419115499056,0.0060587090966886,0.4127253689930175,0.0139473069808372,0.0,0.85654546429881,0.06943537102232,0.0187818271383898,0.102250977764965,0.0575264994862477,0.0431305739772153,0.0348416805814559,0.4879382460314327,0.0,CCOC(=O)C1OC1c1ccccc1,2,1.922057181,CCOC(=O)C1OC1c1ccccc1
1725,0.4400694041708457,0.7045119930471622,0.019671806647004,0.2882791449193114,0.3139284669216426,0.0369876821563288,0.0054219810903257,0.0360852126161127,0.3524244686691215,0.2935852661643097,0.0385383564146769,1.0,0.5163176436732908,0.3624188760403852,0.0997079133264545,0.9750527415816704,0.0060587090966886,0.5005266575389122,0.0178480989924749,0.0,0.853358154868521,0.0,0.0176647937240504,0.0307023477131375,0.0048356959214902,0.0,0.0347632433260291,0.4882057842329629,0.0,CC(O)COC(C)CO,2,1.4624659759999998,CC(O)COC(C)CO
7897,0.5958582303839337,0.9378604143900422,0.0278786199251766,0.0244091704192631,0.4439880942077197,0.0336788742236962,0.1391438096694119,0.0233071174122857,0.3490301188524543,0.4614372342134824,0.0291962032545843,0.8515327730584009,0.8301180486175291,0.3592208914747749,0.2223177248690372,0.8419723321189435,0.0067472271147498,0.4977576619545331,0.0379052100357392,0.0265388823119662,0.855752259670158,0.0161929921688284,0.0586140910610521,0.0444849502353617,0.0048356959214902,0.0036275888621972,0.2040017896641146,0.4879741965397302,0.1462886138530694,CCOP(=O)(OCC)SCn1nc(Cl)ccc1=O,0,4.796,CCOP(=O)(OCC)SCn1nc(Cl)ccc1=O
11231,0.574715813417374,0.7638195754979659,0.013111898493636,0.2186743144898668,0.390940660143549,0.0126340903972739,0.4200408014599841,0.0102629168962169,0.3543529582721769,0.3920839547657418,9.134120781371808e-05,1.0,0.7559776597431797,0.3566465939012362,0.3789569939413179,0.8653140224638066,0.0,0.5369684362003662,0.011896338068641,0.050673107861276,0.7153698555126319,0.0260622275395912,0.0243797944334762,0.1054649651259598,0.088255949006193,0.0086101772198279,0.9999563733240882,0.4883121649579598,0.097777173966622,Oc1c(I)cc(Cl)c2cccnc12,3,1.609952794,Oc1c(I)cc(Cl)c2cccnc12
3428,0.575176872939277,0.9375184996019282,0.0160810784061442,0.2308970562421445,0.3599949460183251,0.0237243870493498,0.2091467223784255,0.0261658286821851,0.3489207248199524,0.4240144319079252,0.0286976568648714,1.0,0.8794784482470173,0.3611650485923093,0.2790553638710822,0.9692067421260914,0.0173476362756684,0.5596021405904096,0.0145902552037499,0.0515200627585788,0.8558536690089055,0.0732600732600732,0.0368038140879692,,0.0072535438822354,0.0321822507878165,0.5908965890567628,0.4879712927176136,0.234796002850335,CC1(C)C(=O)N(Cl)C(=O)N1Br,2,2.239851979,CC1(C)C(=O)N(Cl)C(=O)N1Br
8974,0.5732471021453016,0.7537273231390108,0.0103010748431283,0.3236717478378156,0.3607578458841398,0.0,0.0123753569823303,6.257541731269304e-05,0.3548302623535325,0.335128840281082,9.134120781371808e-05,1.0,0.4810624671674383,0.3559541064825944,0.2369719322962141,0.943752698805188,0.0,0.5708998639604406,0.0093460965140712,0.0484443559421124,0.6023730948214953,0.023850946298045,0.0059021263312494,0.1307316038130467,0.0345428495674741,0.0112819549522427,0.0174252594180009,0.5357765469959715,0.1009968807217187,Nc1cccc2ccccc12,2,2.307720539,Nc1cccc2ccccc12
4747,0.5732583889341074,0.7465568938451087,0.0311249232961855,0.2968077713565185,0.4821157841598399,0.0471633897729119,0.0660679128766104,0.0122564220680477,0.3472385826320822,0.4687652710415048,0.0103079165089854,1.0,0.7062456127064249,0.3572153038594112,0.2962095175903811,0.949704720996454,0.011973108738249,0.4482381570978177,0.0282394353549684,0.0439456013476431,0.856947308035187,0.0298578373769484,0.0422866015394444,0.1925672762836447,0.1156376860525054,0.0104719470304945,0.2040105799492171,0.4878630737207688,0.0483650909579188,Cc1cc(OC(=O)c2cc(Cl)ccc2OC(N)=O)ccc1Cl,2,2.133745788,Cc1cc(OC(=O)c2cc(Cl)ccc2OC(N)=O)ccc1Cl
11774,0.5746673601954295,0.934978594384822,0.0279775925889269,0.2696285763734607,0.4623594334296175,0.0354438884111308,0.0106973045932257,0.0371201385624689,0.3488688745861306,0.4643809748301982,0.0389142321660431,1.0,0.6140660548947983,0.3574388050860296,0.1669540604267858,0.950990972867748,0.006048062309157,0.4623399766196248,0.025383883191753,0.1373149740772044,0.8566735631264323,0.0103605389184842,0.0379987223207759,0.0862633072472379,0.0287632497431238,0.0060459814369954,0.0348440936607251,0.4879121050175543,0.1852629740656295,CN(C)C(=O)Nc1cccc(OC(=O)NC(C)(C)C)c1,2,1.969011874,CN(C)C(=O)Nc1cccc(OC(=O)NC(C)(C)C)c1
9716,0.9965240353970471,0.9402758413321164,0.0121578020150834,0.262409672650782,0.5293670163634387,0.032587057488373,0.0119257158449538,0.0149877504587259,0.3534035491418528,0.4644829831605782,0.0173781709014452,1.0,0.6075306088457618,0.356711456699808,0.2705733950746449,0.9474494633306256,0.0171505641308652,0.5099835993095406,0.0110306926958926,0.0,0.9966182827407708,0.027287508215323,0.0376892172831348,0.2615566975661749,0.0345428495674741,0.0232531915937725,0.0608763541079843,0.4131883469688168,0.1399853519883994,FC(F)(F)c1cccc(C(c2ccccc2)(c2ccccc2)n2cncn2)c1,3,1.7040188930000002,FC(F)(F)c1cccc(C(c2ccccc2)(c2ccccc2)n2cncn2)c1
2754,0.5755040405443019,0.7411322948476212,0.0133098438211365,0.2890555982165248,0.4475521035440739,0.011719501361781,0.0660856633510079,0.0258725069857828,0.3526409408583268,0.3464880007805582,0.0287893285198262,1.0,0.6517789759253664,0.3572414673706211,0.2172891172502019,0.9497616602928362,0.0,0.5068004712651433,0.0120759325443149,0.0861669425935053,0.8533600238161403,0.020597102299143,0.0317795015238342,0.1517643884037874,0.0654095241471157,0.0138395559296488,0.2040106045332345,0.4882402873133166,0.1411607758224233,CCOC(C1=NCCCN1)c1ccc(Cl)c(Cl)c1,1,2.88996759,CCOC(C1=NCCCN1)c1ccc(Cl)c(Cl)c1
12619,0.5815811535008713,0.9412276935368568,0.0433658623488192,0.0315735943725295,0.4351800733531767,0.0456414066922704,0.1359126900851383,0.032005808583143,0.3465344115312542,0.4323920868453659,0.0175316273635084,1.0,0.7487677446464925,0.3572063481496667,0.2165825284436912,0.8463983054941459,0.0148357820103616,0.5243209074131632,0.0423555611429392,0.0817094840792222,0.9952012957031316,0.0124260028731327,0.0490608074302735,0.0809087017142792,0.0239506741958061,0.0052359735152472,0.174549956890077,0.4852851489623093,0.1458205064128305,Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)NCCO,2,1.7651182580000002,Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)NCCO
10391,0.5732457364668069,0.7264467630376016,0.0250677962746689,0.1187192296458495,0.3145077729889899,0.0244962839219488,0.1356640434085577,0.0295059126273256,0.3473070687160982,0.4131721314690239,0.0184810815636996,1.0,0.6775642232992325,0.3619409024701163,0.1472090146043337,0.8490517001876797,0.0119220905913562,0.5841158047823942,0.031831324868447,0.0,0.8556552112563001,0.0,0.023040493954636,0.0277427029091172,0.0145070877644708,0.0,0.1745026029825341,0.4879529725916594,0.1197397559387606,CSCC[C@H](N)C(=O)O,3,0.6175099820000001,CSCCC(N)C(=O)O
8470,0.442324293740443,0.7440960141016819,0.0177200657178487,0.2922908427490441,0.4858572850178343,0.047020697610018,0.0661219068115678,0.0328120493963403,0.3491016015853844,0.4025111717327983,0.0482058353433089,1.0,0.6307673653215387,0.3574547927906542,0.210148158403625,0.9505819658368028,0.0,0.3829747580006252,0.01607729746233,0.1124354245631797,0.8565530355463593,0.0181055276248427,0.0433116604458226,0.1244867433452825,0.0517037519942984,0.0045344860777466,0.2040193918559944,0.4879296183308748,0.0,CCCCOCCCOC(=O)CCOc1cc(Cl)c(Cl)cc1Cl,2,2.885020663,CCCCOCCCOC(=O)CCOc1cc(Cl)c(Cl)cc1Cl
10705,0.5747437479103354,0.7645313464288426,0.0165521882855955,0.3010071155009057,0.4071916035622615,0.0,0.0117165730774903,0.0051008047451051,0.354829617976256,0.3505907591740168,0.0379892600421372,1.0,0.5049650571239144,0.3566078495461038,0.1963771926343359,0.946974801927458,0.0,0.5661329073325782,0.0150176900558538,0.0484729743787508,0.6147955430546566,0.059062764233125,0.0128438322477988,0.1743557666117434,0.088255949006193,0.0357863740075444,0.0175701954723555,0.5354158547700599,0.1726866378090437,Nc1cccc2c3c([nH]c12)CCCC3,2,2.131812237,Nc1cccc2c3c([nH]c12)CCCC3
2421,0.574123408320321,0.7426233017152919,0.0410855321760129,0.1184665994519431,0.5241149100841174,0.0600828644959736,0.1356453533579089,0.0579728136051471,0.3468393803041864,0.4231799067047987,0.06677845223051,1.0,0.6386776491136155,0.3572465284307191,0.1952873611368334,0.8493663607228318,0.0237825162482882,0.5060738285318278,0.0463641098399812,0.1380676611855127,0.8561771226684135,0.0294445265671178,0.0492706758667449,0.2242626616091141,0.1059619729800303,0.0268504205121292,0.1745017026759061,0.4878943908669272,0.0945155529089368,CC(=O)SC[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O,3,1.910094819,CC(=O)SCC(C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)O
7685,0.4416651138199754,0.9365796117778674,0.0750331558423563,0.2534744221449665,0.4906526249727218,0.1362312272635344,0.0067425677797567,0.1167973232154713,0.3524455747456799,0.391790848762199,0.0809607327081015,1.0,0.588443396430838,0.3613561421144151,0.1531642193824905,0.9697874509433272,0.074072244301235,0.5218084825968624,0.0680770819489592,0.0,0.8542262426151399,0.0688364136259678,0.0668846990748738,0.0814971755031652,0.1558205537927402,0.0289304466609939,0.0348465005281673,0.4881088869888395,0.0,OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,3,1.275287249,OCC1OC(OC2C(CO)OC(O)(CO)C2O)C(O)C(O)C1O
12654,0.5886648151378384,0.7417538767642935,0.0061758942180169,0.2830865614499608,0.4951349881431184,0.0,0.0113799143123908,0.0058364323412792,0.6191983665405074,0.3254029982019867,0.0184810815636996,1.0,0.4786664565087471,0.3572042044965752,0.2450608255784914,0.9498652138032748,0.0,0.5204519476154705,0.0056033476410265,0.0280895348853616,0.7283378751730593,0.0447212308182057,0.014597541839843,0.2945161179911634,0.0616756505584493,0.0342725066244692,0.0183701035449042,0.5302486883685207,0.1194659215733648,c1ccc(C2=NN(c3ccccc3)C(c3ccccc3)C2)cc1,3,1.571692822,c1ccc(C2=NN(c3ccccc3)C(c3ccccc3)C2)cc1
8689,0.5742023317272757,0.7097795803136887,0.0095251291593261,0.2700318080939198,0.3338920109842428,0.0,0.1358644481011587,0.0174458744029545,0.349093578867242,0.3054216361798215,0.0587881637071108,1.0,0.5479530883725603,0.3622027245169539,0.120082408860288,0.8453304025848051,0.0,0.6192042789324246,0.0201684596181821,0.0528631719455289,0.5900852619509366,0.0,0.0185023838516658,,0.017271424783737,0.0,0.1745121544341805,0.5356361801341509,0.2399675331311369,CC(C)NC(=S)NC(C)C,1,2.551683077,CC(C)NC(=S)NC(C)C
4005,0.6153189201920555,0.7491689220552644,0.0526851283675448,0.2682603430325451,0.4577238666233002,0.0243535917590549,0.00857816882793,0.0338365425656301,0.3413531020357219,0.4557894392622015,0.0468943980007062,1.0,0.7192734810235509,0.3592926489951118,0.2082432571533455,0.960107454582376,0.0294030837883992,0.4994079052579217,0.0478008656453727,0.101025514360823,0.8560891951521872,0.0450931211765536,0.0568516067672886,0.0914821786093379,0.0752348684251875,0.0228780871456584,0.0348211988947334,0.4879707578723715,0.3220133483762438,Cc1cn(C2CC(N=[N+]=[N-])C(CO)O2)c(=O)[nH]c1=O,2,1.937795219,Cc1cn(C2CC(N=[N+]=[N-])C(CO)O2)c(=O)[nH]c1=O
3201,0.574744757572881,0.94049160755904,0.0442566163225717,0.2382781711562196,0.5883476908342112,0.0599401723330797,0.011794241783385,0.0520372297151662,0.3488757367366934,0.3900047628822337,0.0951005637911563,1.0,0.5582047169532792,0.3566589039274764,0.2026186998968173,0.9472035241547796,0.0343478324749881,0.5117610962705867,0.0401537328711768,0.1530177221890232,0.8560435068083831,0.2213090034864243,0.043942908777125,0.451457533571472,0.3113429276914465,0.1610534751331064,0.0348322069165664,0.4879711424451922,0.0661331056863142,CC1=CC(C)CC=CC2C3OC3(C)C(C)C3C(Cc4c[nH]c5ccccc45)NC(=O)C23C(=O)C=CC(=O)C1O,1,3.121107424,CC1=CC(C)CC=CC2C3OC3(C)C(C)C3C(Cc4c[nH]c5ccccc45)NC(=O)C23C(=O)C=CC(=O)C1O
13140,0.5732453389060133,0.7242508414439153,0.0103010748431283,0.2726353339503979,0.2406707098182033,0.0,0.0070077246244633,0.006170181927118,0.352224701796586,0.2142710251029776,0.039656327758634,1.0,0.4306048670854104,0.3608751120464976,0.0698810160371959,0.9678735593435168,0.0,0.7139240162074794,0.0093460965140712,0.0264315859727644,0.4482617805061573,0.0,0.0055244671684059,,0.0145070877644708,0.0,0.0174248601102279,0.5357766752379447,0.1733130605193462,CC(C)C(C)N,1,2.354,CC(C)C(C)N
2300,0.4423344624896042,0.9379375675515196,0.0171697777073972,0.2565385513811563,0.4910065054327791,0.0354438884111308,0.0105850326623267,0.0181134609416756,0.3488891652916325,0.3993846115816781,0.0893466847342658,1.0,0.485149685667348,0.3580459968518226,0.1620344285027289,0.9538984567595112,0.0,0.4178621961939419,0.0155780248199565,0.0243809785274503,0.8566080994888514,0.1660461314261944,0.018507267851065,0.1371168740546095,0.1357217662735702,0.1806471968023237,0.0348439414004431,0.4879130971224429,0.0,C/C=C\CC1=C(C)[C@@H](OC(=O)[C@@H]2[C@@H](C=C(C)C)C2(C)C)CC1=O,2,2.487455524,CC=CCC1=C(C)C(OC(=O)C2C(C=C(C)C)C2(C)C)CC1=O
4253,0.5751948312898916,0.93778929528424,0.0240582751044161,0.2522815895163894,0.5643501618269403,0.0360730931208359,0.0111407277078643,0.087183667624576,0.3544956538843494,0.4429734119617313,0.1321647153779341,1.0,0.5392207060532684,0.3571305523562251,0.1430191990545987,0.9494768992008024,0.0,0.4600689343337614,0.0218279125734092,0.193928932078654,0.8540292702152676,0.1219020862947978,0.0474646029933921,0.2150225379452454,0.0499320993462478,0.0835361519621582,0.0347842043862167,0.4881583435142903,0.1518971381050557,CC1CN(CCCCCCCC/N=C(\O)Oc2ccc3c(c2)C2(C)CCN(C)C2N3C)CC(C)O1,1,3.939074212,CC1CN(CCCCCCCCN=C(O)Oc2ccc3c(c2)C2(C)CCN(C)C2N3C)CC(C)O1
9695,0.5740528987217652,0.7478344252207944,0.0080405392030721,0.3317765000082726,0.4002260095801982,0.0118621935246749,0.0111840979890254,0.0242192931670989,0.3491464410442226,0.3622744590724638,0.0307410671113289,1.0,0.5163128600218585,0.3570247017117431,0.1622586726033041,0.9489446906076874,0.0,0.5011327396223628,0.0072951276018749,0.0816021877400204,0.8556556258364508,0.0115556796277628,0.0128596520814083,0.0976575052758,0.0345428495674741,0.0060459814369954,0.0348051322583824,0.488020829424468,0.0939523990928432,CCN(CC)C(=O)c1ccccc1C,2,2.19887057,CCN(CC)C(=O)c1ccccc1C
7631,0.9956565935706524,0.9599207837233422,0.0399453670896098,0.2341742964400014,0.5636567097381211,0.083436615226478,0.0108578779163349,0.0523551621571364,0.3488572854884552,0.396258817207745,0.1329155166130675,1.0,0.548796953032237,0.3575771983804516,0.1698658483961954,0.9515928480161768,0.0579660082768785,0.4233644216957002,0.0362421651909987,0.127246873531657,0.9951929805945086,0.1070600479184813,0.0418795626351467,0.2832770118195063,0.1044780341832055,0.0742681075215429,0.0608287987986471,0.4132594170805962,0.0,CCCCC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,2,2.201019115,CCCCC(=O)OC1(C(=O)CO)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C
10953,0.142188969599065,0.757797003963772,0.0,0.3207933755859151,0.340579720832075,0.0,0.0116636800266314,6.257541731269304e-05,0.3542456765605429,0.2843378043658654,0.0409576424125007,1.0,0.3818379285883065,0.3566076320042539,0.1540003174855146,0.9469218731981314,0.0,0.5585161910542686,0.0,0.0,0.6044542244392916,0.0195360195360195,0.0,0.0554854058182344,0.0575264994862477,0.0045344860777466,0.0028847433603482,0.7847908253268621,0.0,Cc1ccc(C)c(C)c1C,3,1.321101203,Cc1ccc(C)c(C)c1C
12655,0.5767132903341097,0.7124835121425407,0.0244224945070171,0.3542900386540209,0.3721286813703682,0.0247454898138484,0.0109127152837568,0.018088625809509,0.3418382240302821,0.354329450201151,9.134120781371808e-05,1.0,0.6710056346493736,0.3572482267872356,0.232909020557187,0.9500686401993976,0.0,0.5403661855174346,0.0221583664086492,0.0492196822288101,0.8546122338244542,0.0103605389184842,0.024265398318918,0.0904101117817165,0.0048356959214902,0.0060459814369954,0.0348070449532182,0.4876939571999635,0.2010634170477893,O=Cc1ccc(N/C=N\O)cc1,2,1.671209881,O=Cc1ccc(NC=NO)cc1
12315,0.5747146915576915,0.7581339451620892,0.021120766444308,0.1187233639096873,0.3879228481754121,0.0252681807945478,0.135664090829558,0.0217488925302471,0.352435464151536,0.3597954508150017,0.0285457793169482,1.0,0.6531141144836915,0.3578690986940246,0.189782240043471,0.8490500247701781,0.0,0.5364013334668436,0.0282502110235088,0.0766157712221117,0.7153234423854756,0.0166750357136659,0.0244601773230936,0.0785568739208263,0.0575264994862477,0.0035123978125444,0.1745026047923528,0.4882608467262891,0.095979882882243,CSCc1cnc(C)c(O)c1CO,2,1.665984362,CSCc1cnc(C)c(O)c1CO
3022,0.4429369047231815,0.96795592011251,0.0171697777073972,0.2260860886053441,0.4537820663966485,0.0354438884111308,0.0663732908764355,0.0263661168035368,0.3489249480511117,0.4368122933459011,0.0208701100938252,1.0,0.694503746222529,0.3588670687025074,0.4824060838161755,0.957192647672408,0.0375754406736869,0.4774757657192801,0.0155780248199565,0.0,0.857335301894181,0.2152876198663558,0.0535171613043321,,0.1071078164083419,0.1313847635339909,0.2040473365536232,0.4879423858562157,0.0,O=C1OC(=O)C2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl,2,2.2007020230000003,O=C1OC(=O)C2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl
13027,0.5732555105122674,0.7459105204387075,0.0274708525505255,0.3352618353268666,0.3872254408185155,0.0354438884111308,0.0109169578904171,0.0120683364521522,0.3468396147640532,0.4002450650022799,0.0103079165089854,1.0,0.6428694789338636,0.3572520963562438,0.2292073956085981,0.9500166167322576,0.0117884279237596,0.4445947907831242,0.0249241213340277,0.0302896683678868,0.8566669620969308,0.0094099417609976,0.0235780790348874,0.0822734927151941,0.0456588129002588,0.0060459814369954,0.0348439422948334,0.4879127611423067,0.0822676401261873,CC(=O)Oc1ccccc1C(N)=O,2,1.998004908,CC(=O)Oc1ccccc1C(N)=O
346,0.4431165842120019,0.9378636426638728,0.0281319899443773,0.0307406055394622,0.4699169815556264,0.0684527993982385,0.1357305371082983,0.0204712327811161,0.3490836163702113,0.56971537750886,0.0200569444038362,0.8322827624177007,0.685992028477738,0.3572726516174377,0.223491691747307,0.8698209012000623,0.0136897428919839,0.4196220251832173,0.0290476104955011,0.0841800750047239,0.856646319177599,0.0125062767852494,0.050209512842466,0.118637201268886,0.0215683802248714,0.0060459814369954,0.2040017884825661,0.4878795799775288,0.0,COP(=O)(OC)OC(C)=CC(=O)OCc1ccc(Cl)cc1,1,3.3816305310000003,COP(=O)(OC)OC(C)=CC(=O)OCc1ccc(Cl)cc1
13058,0.5740473105778008,0.7456404953211904,0.0116946099487321,0.2906359205797559,0.5387631721521606,0.0235816948864559,0.0660649821005218,0.037895662698422,0.3491014539347921,0.3991020797621272,0.1334761527205368,1.0,0.5263809619622977,0.3572245825815552,0.147291937047771,0.9499799803882384,0.0,0.4106199375384464,0.0106104416228156,0.1335915457694328,0.8565196294368675,0.0094099417609976,0.0312637169447358,0.1587438975060373,0.0239506741958061,0.0060459814369954,0.2040105847379518,0.4879540245448713,0.0443880685424601,CCCCCCCCCCCCCCOC(=O)Cc1ccccc1N(CCCl)CCCl,0,4.011681664,CCCCCCCCCCCCCCOC(=O)Cc1ccccc1N(CCCl)CCCl
183,0.5738324910753627,0.7522618829629025,0.0347037748173954,0.3262148844031595,0.4349397988698967,0.0480779788084048,0.0112137534229017,0.0246682042131817,0.3472411857158516,0.4685154576975875,0.0205244918101572,1.0,0.6564691863544585,0.3569854596507404,0.1965246985807882,0.9487828915035944,0.0120961246183141,0.4619808040759076,0.031486503475153,0.0308318529378149,0.8566734615652195,0.0166750357136659,0.0363653891096482,0.075946877224519,0.081675796658344,0.0045344860777466,0.0348572461336939,0.487862820148652,0.1404497803271551,CNC(=O)Oc1cc(C)c(NC(=O)O)c(C)c1,1,3.5257618,CNC(=O)Oc1cc(C)c(NC(=O)O)c(C)c1
8117,0.9963934224041372,0.9386699926692512,0.0067578534808685,0.2563688227006111,0.3369146361717021,0.0553116035091723,0.0660650695242601,0.0167893534795867,0.3489929063984332,0.5079834890004932,0.0159737047332099,1.0,0.7195255179302908,0.3625122761178118,0.4207010477021984,0.9747245280538952,0.0164239832037,0.5597793433199005,0.0061313553995079,0.0,0.9962125429785116,0.0,0.038877634880278,,,0.0,0.204010572396092,0.4131206624355804,0.0,O=C(C(F)(F)Cl)C(F)(F)Cl,1,3.5133704480000003,O=C(C(F)(F)Cl)C(F)(F)Cl
4717,0.9963931606317556,0.9596742597160328,0.0220748629228607,0.0287713057919114,0.3989746438105737,0.0897623746054676,0.1357856970386391,0.0379901240710193,0.3513507595257373,0.5166059850083655,0.0269367344344384,0.7731347497705936,0.8116067765418158,0.3626419332391461,0.190138658347626,0.8682657397619037,0.0255975824395081,0.5319769174524116,0.0235520195398789,0.0622072743309023,0.9959213615133748,0.0,0.0534867069967979,,0.0072535438822354,0.0,0.1650809689336123,0.4131206935836565,0.0,COP(=O)(OC)C(O)(C(F)F)C(F)F,0,4.4261297530000006,COP(=O)(OC)C(O)(C(F)F)C(F)F
8076,0.5747610786403532,0.7434745115893898,0.036742611690651,0.2834526100772845,0.5244537898321212,0.047792594482617,0.0116675951931707,0.0441024956348548,0.3490158937890653,0.4103538278230677,0.0187556297499695,1.0,0.6035245619829357,0.3566471132192469,0.2047590391789336,0.947221396793426,0.0060587090966886,0.3761284537458649,0.0333363265745945,0.1314999693145988,0.8557123448267323,0.0398190383475804,0.044591701852563,0.2606240303248064,0.0747426876379465,0.0150064331082411,0.0348161673380939,0.4879948534877486,0.0904347778790304,COc1ccc(CNCC(O)COc2ccc3[nH]c(=O)ccc3c2)cc1OC,2,2.408728272,COc1ccc(CNCC(O)COc2ccc3[nH]c(=O)ccc3c2)cc1OC
5218,0.4426164009600231,0.7084609476404501,0.0331875136087412,0.2889380900771753,0.3663109788741753,0.0607120692056787,0.0085822911958709,0.0353045690004708,0.3472364333773307,0.4349676549151596,0.0193148488112453,1.0,0.5956316366898002,0.3593520786311304,0.1823488877183616,0.9601312816993792,0.0179088019548725,0.417384380215036,0.0301108097914907,0.053162224019951,0.8565800177009576,0.0,0.0291287877330368,0.0552791105618629,0.011514283189158,0.0,0.034859769017991,0.4878636053227969,0.0,CC(O)COC(=O)/C=C/C(=O)O,2,1.669,CC(O)COC(=O)C=CC(=O)O
4873,0.573402535991425,0.7264474439736469,0.0353688711177972,0.2846069639237247,0.3332721828183384,0.0244962839219488,0.0064796646702879,0.0239825718374223,0.3473066788310155,0.4129092823442536,0.0374300409808614,1.0,0.6044361641641572,0.3613995833043991,0.1111676025875069,0.9703392349338484,0.0119220905913562,0.5840989546736006,0.0320899409134174,0.0,0.8556552942878647,0.0,0.0225946690840019,0.0381548734403403,0.0145070877644708,0.0,0.0348385519699182,0.4879528737802145,0.2146284864099958,NCCCCC(N)C(=O)O,3,1.108012815,NCCCCC(N)C(=O)O
5143,0.4413917081129734,0.7051645418148973,0.0067578534808685,0.2798734782041382,0.2985561108916494,0.0118621935246749,0.0090861360069407,0.0064171610508044,0.341845813454227,0.3187964271393148,0.0285147803335563,1.0,0.4803464095786558,0.3589617577977127,0.1582974839272957,0.9584242905244048,0.0,0.5334949662096362,0.0061313553995079,0.0258894014028364,0.8546100125885412,0.0063445084526332,0.0057356189949836,0.0511884289605477,,0.0148095695149779,0.0348049452959045,0.4880212785811213,0.0,O=CC1CC=CCC1,2,1.6780000000000002,O=CC1CC=CCC1
1444,0.5751416509007645,0.9367404265826972,0.023302123953364,0.2677569128434217,0.4449170972786316,0.0237243870493498,0.0112882935831062,0.012354815148796,0.3411465796747421,0.3630264433813864,0.0573039725219291,1.0,0.5922119302685604,0.3569765491618082,0.2039013717241797,0.948743233779837,0.0109957148125361,0.5537531284113578,0.0211418616763348,0.0,0.8558755556524504,0.0073260073260073,0.0240340392635389,0.075946877224519,0.0048356959214902,0.0060459814369954,0.0348152248288487,0.4879687195415912,0.1330133321231825,CC(C)(N=C=O)c1ccc(C(C)(C)N=C=O)cc1,3,1.387912801,CC(C)(N=C=O)c1ccc(C(C)(C)N=C=O)cc1
5741,0.5750243041407546,0.7502826844814511,0.0326372255982897,0.2788686717024942,0.5561052368558121,0.0480779788084048,0.0112177295525689,0.0607172284699399,0.3488978120551061,0.3724241648717459,0.0665955756991949,1.0,0.5811971380068534,0.3572196994101315,0.1958992808208985,0.949964138395336,0.0,0.3798972697473727,0.0296115371491172,0.2480151647060539,0.8558599439769854,0.0418900404896709,0.0457202567340288,0.3521048933886098,0.0740746428475092,0.0322252055918894,0.034820585206361,0.4879708767216751,0.1222053235006726,C/C(O)=N/CCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1,2,2.108710924,CC(O)=NCCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1
5512,0.4425648627477794,0.7078193647098365,0.0295334428630812,0.377629431999363,0.2919750110318114,0.0489925678438977,0.0085786305674551,0.0224553625521826,0.3468175166469633,0.4360094360949921,9.134120781371808e-05,1.0,0.6176325084941635,0.3593508610481233,0.2390142074767838,0.9601214999242677,0.0118500928581839,0.5851362521948218,0.02679549577055,0.053162224019951,0.8558322623222401,0.0,0.0223806190617168,0.0365114503477506,0.0048356959214902,0.0,0.0348562846042766,0.4878636888450749,0.0,O=C(O)C=CC(=O)O,2,1.4792667380000002,O=C(O)C=CC(=O)O
2334,0.5742304138387075,0.9391310092778804,0.0202854371622557,0.2415539152851555,0.5408663533134171,0.047020697610018,0.0112319186338094,0.063658088582478,0.3491355000029308,0.3921604234077003,0.0633425224538255,1.0,0.5790077875388581,0.3571137755684222,0.203814812142378,0.9493629186412949,0.0,0.3762592135567008,0.0184048418670641,0.1311808570631681,0.855700620163915,0.1362518445610988,0.0410085534599384,0.38931228440916,0.2711423694194929,0.0875275735679614,0.0348128372941309,0.4879982322127637,0.0999055085932027,COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43,0,5.596015081,COc1cc2c(cc1OC)C13CCN4CC5=CCOC6CC(=O)N2C1C6C5CC43
8445,0.6024123070541261,0.7443067338892096,0.0759041152833587,0.2900067409847516,0.5748573884441953,0.0474487740986997,0.0113507639044321,0.0400072752386797,0.3468506428925327,0.4450386291023398,0.0192231771562905,1.0,0.6729867860805436,0.3572366339706842,0.2588224195406862,0.9500319430911858,0.0293275542608697,0.5244011818391046,0.0688672976419244,0.0984393644576202,0.8563620281736383,0.0553850778706737,0.0753289982314906,0.3247661629400026,0.178400913385381,0.0279586909461675,0.0348445036246591,0.4879688582289405,0.2352550134040157,CC(=O)C(N=Nc1ccc(C(=O)Nc2ccc(C(N)=O)cc2)cc1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1,3,1.902574691,CC(=O)C(N=Nc1ccc(C(=O)Nc2ccc(C(N)=O)cc2)cc1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1
12255,0.4399338351402562,0.9382045371353596,0.00730814149132,0.0145096154300523,0.4493060138354497,0.0223844605761725,0.1438343560703404,0.0361586065808862,0.3513699479389324,0.3113198523245951,0.0409576424125007,0.850973055535948,0.674797836010814,0.3637467117702861,0.1886612263431761,0.8230842594047117,0.0108521423727644,0.5201852573992827,0.063993103572134,0.156211004989251,0.8533014463673463,0.0,0.0590198450634023,,,0.0,0.1749373516104828,0.4882258702202146,0.0,CCOP(=S)(CC)SCSCSP(=S)(CC)OCC,0,5.238790936,CCOP(=S)(CC)SCSCSP(=S)(CC)OCC
1798,0.4430086446277503,0.9378635786128346,0.0348898434252459,0.0243849843994681,0.4856007801026858,0.0808422639966082,0.1391439963588482,0.0451701942955818,0.3488777844889756,0.4612948305650371,0.0756436296735827,0.8394507688254473,0.6301667978128802,0.3619042981672934,0.1531695213905865,0.8419496680703794,0.0238083328256828,0.409938984986071,0.0442664463641098,0.0622072743309023,0.8569539516251843,0.0,0.0570101750101048,0.0762910676215782,0.0239506741958061,0.0,0.1745771132712006,0.4878635251520484,0.0,CCCCOC(=O)CC(SP(=O)(OC)OC)C(=O)OCCCC,2,2.856868439,CCCCOC(=O)CC(SP(=O)(OC)OC)C(=O)OCCCC
5865,0.4413991258876639,0.7110674390876572,0.0067578534808685,0.3133286504123572,0.3938450827175018,0.0118621935246749,0.0098753848227403,0.0059087712177403,0.3472865343091418,0.289347849393014,0.0788555612468242,1.0,0.4319426068599462,0.3583459965860577,0.1265334550361138,0.9554230857095246,0.0,0.5191641472814408,0.0061313553995079,0.0280895348853616,0.8556368960067173,0.0,0.0056160026405267,0.0861409645211811,0.0086357123918685,0.0,0.0348050574320128,0.4880211607235217,0.0,CC(=O)CCC=C(C)CCC=C(C)C,3,1.47976206,CC(=O)CCC=C(C)CCC=C(C)C
9736,0.4428154711847782,0.937865652063158,0.0177200657178487,0.0307401251497142,0.4633802330775637,0.0448711045117825,0.2091795363269716,0.0134201716986649,0.3515893835361184,0.5704270228610363,0.0205244918101572,0.8317190297803316,0.7639067124760933,0.3571036284001324,0.2620890021617028,0.8698213444700177,0.007764696462892,0.470676365936104,0.0196009410750525,0.0681209740741677,0.8551113783592098,0.0154168328399009,0.0504518372666499,0.1144646203210209,0.0456588129002588,0.0052359735152472,0.5908965433715454,0.4881069586192693,0.0,CCOP(=O)(OCC)OC(=CBr)c1ccc(Cl)cc1Cl,0,4.275993391,CCOP(=O)(OCC)OC(=CBr)c1ccc(Cl)cc1Cl
9268,0.5762614410291509,0.7613046297837122,0.0175260792968981,0.2862950117495078,0.5515184259377687,0.0,0.0115186481960934,0.0527040900618337,0.3491076194958648,0.438242136146782,0.0281384378035956,1.0,0.5378343845525737,0.3570350997084423,0.2049878126528221,0.9490256241155136,0.0,0.4911977600031994,0.0159012948761696,0.1431585972764485,0.8556889517246437,0.0645535149294624,0.0351457143649658,0.3165819301951363,0.0476483067975334,0.0447015712080113,0.0348056243922898,0.488018737967721,0.1717988646787803,O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1,2,2.480765088,O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
497,0.5736073888797859,0.7270112799966777,0.0262871394920722,0.2842995079281488,0.3217719491474019,0.0363584774466237,0.0062638007926003,0.0233380551130694,0.3472997946247084,0.4213751443672793,0.0279555612722805,1.0,0.6815547856828108,0.3616249684472287,0.1907752971465989,0.9712339993081872,0.0119220905913562,0.550639799441552,0.0238501463694976,0.0280895348853616,0.8558241702054996,0.0179449798006093,0.0236803605571201,0.0456037057445697,0.0239506741958061,0.0142666919824121,0.03484305892583,0.4879123736052851,0.1375075692858663,O=C1CCC(C(=O)O)N1,2,1.7587941809999998,O=C1CCC(C(=O)O)N1
5381,0.5756706946598056,0.9366366563154104,0.0350402818741463,0.115954321363225,0.5387295899226077,0.0590255832975868,0.1356455071299936,0.076961790415183,0.3488841690084764,0.463923880139989,0.1218369174223725,1.0,0.6278248633404454,0.3602751012795676,0.1659002446654248,0.8493472297797496,0.0406734254728426,0.4431581348779735,0.0408792945528995,0.0780305090196669,0.8570160378498218,0.1327363641144922,0.0592516660536994,0.0989933000643674,0.0762575492363935,0.1340117722595611,0.1745017036368512,0.4878825828945243,0.1360706506751234,CC(C)(C)C(=O)OCOC(=O)C1N2C(=O)C(N=CN3CCCCCC3)C2SC1(C)C,3,1.665312343,CC(C)(C)C(=O)OCOC(=O)C1N2C(=O)C(N=CN3CCCCCC3)C2SC1(C)C
10094,0.9965232164779912,0.9349738931032938,0.0116946099487321,0.2729568098261561,0.4530525350358404,0.056168752374829,0.010964519888355,0.0322511754355016,0.3490734212291766,0.4933185847695772,0.0296381564490745,1.0,0.6754237286278574,0.3572083846049135,0.1915291463041283,0.9498990071515282,0.0186134472083125,0.423673521500821,0.0106104416228156,0.0535126528546587,0.9966161830279416,0.0115556796277628,0.0363213987454745,0.1083241145164875,0.0140064392381388,0.0060459814369954,0.0608763243503873,0.4131884376088257,0.0718028636548096,CCN(CC(=O)OCC(F)(F)F)c1cccc(C)c1,2,2.161005282,CCN(CC(=O)OCC(F)(F)F)c1cccc(C)c1
2545,0.4414213353901459,0.7404151293495336,0.0104119242265286,0.3354262557891744,0.3730324259033545,0.0235816948864559,0.0112038419707229,0.0130959591914805,0.3473342889555696,0.3456571295851443,0.0205244918101572,1.0,0.5163339811206057,0.3570137910652783,0.1900615128184775,0.9488478379855806,0.0,0.3752453982963762,0.0094466694204486,0.024338748829441,0.8556554665875045,0.01366484520812,0.0119321920412463,0.0912074114891395,0.0426752498792811,0.0052359735152472,0.0348069358403243,0.4880095184457225,0.0,COc1ccc(C(C)=O)cc1C,2,2.055,COc1ccc(C(C)=O)cc1C
612,0.9958091731472598,0.9598857404488644,0.0399453670896098,0.2341441336103251,0.5680511712383856,0.0942989677226023,0.0108684308579198,0.0585940164877858,0.3488752118767532,0.4042592177287524,0.1245575912022502,1.0,0.5742222387200965,0.3575750901917356,0.1750236549066606,0.951581314661384,0.0810811597821933,0.4199935765590378,0.0362421651909986,0.0732679372434588,0.9952907343560924,0.1100521523168919,0.0477789155345522,0.2319000190334316,0.1306239667025729,0.0733266270525671,0.0608378352817883,0.4132079073738026,0.0,CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COC(=O)C(C)(C)C,2,2.150164115,CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COC(=O)C(C)(C)C
9698,0.5771601292766195,0.7568951970687423,0.0513153467012411,0.3286994093453924,0.4684667376765316,0.0,0.0112795342524688,0.0202154927284824,0.3544925345652048,0.4183424515336744,0.0103079165089854,1.0,0.5975381796720161,0.3569551381662429,0.2385646588113054,0.9486545910631689,0.0,0.5329849633425848,0.0465580718737091,0.024338748829441,0.7216038906276793,0.042207796267269,0.0448445819106531,0.1054141953256245,0.1551911520138619,0.0114873647302914,0.0177795806567536,0.5351137992812954,0.4220579922944018,Cc1ccccc1-c1nc2c(N)nc(N)nc2nc1N,2,2.171719955,Cc1ccccc1-c1nc2c(N)nc(N)nc2nc1N
3457,0.4413139187117569,0.936119271099376,0.0349888160889962,0.237705916607961,0.4392019408049233,0.0730607752771648,0.0665454225431523,0.0634601489306554,0.3524256982062403,0.4028592739769633,0.0602782474041725,1.0,0.7276980812268817,0.3613975527578636,0.2392960113047519,0.9701215690768088,0.0470439285923704,0.5306234584542074,0.0317451195201235,0.0,0.8544653453065666,0.0680286386696066,0.0547674289586091,0.0268512759476997,0.108417631455319,0.0285482813839441,0.2040281857862642,0.4881308417886867,0.0,OCC(O)C1OC2OC(C(Cl)(Cl)Cl)OC2C1O,1,2.888641353,OCC(O)C1OC2OC(C(Cl)(Cl)Cl)OC2C1O
9487,0.5735990317802624,0.9398531759912117,0.0342960074427443,0.0319666282280951,0.4102719744032941,0.0447245990415352,0.135916279913371,0.0430459041613019,0.3457774848000018,0.433077807152646,0.065385932700283,1.0,0.6387792583667244,0.3607887931311468,0.1371345239818286,0.8462611510921833,0.0218120156539455,0.5592597584005451,0.0341265422675598,0.0550633054280542,0.8550232197002009,0.0063445084526332,0.0361899148853503,0.0748131023621866,0.0048356959214902,0.0222143542724669,0.1745516887895848,0.4879444558009065,0.0840787897007298,O=S(=O)(O)CC(O)CNC1CCCCC1,2,1.935845579,O=S(=O)(O)CC(O)CNC1CCCCC1
349,0.5751826979138415,0.9378578758798536,0.0190027514400522,0.0157235078084654,0.4196157716663174,0.0462153613545281,0.1437061538981144,0.0446370301704455,0.3490810584450818,0.3810560584761783,0.0294397524574623,0.891664942817672,0.7325472115908216,0.3622010726015643,0.1687663528384606,0.8235002768545153,0.0056513233957859,0.5244478192794596,0.041378567195273,0.0622072743309023,0.8557565373061083,0.0,0.0509318373679501,0.0149057371868254,0.0072535438822354,0.0,0.1749161524240348,0.4877000354828384,0.0822859805743943,CON(C(=O)CSP(=S)(OC)OC)C(C)C,1,3.043427274,CON(C(=O)CSP(=S)(OC)OC)C(C)C
11827,0.574229492600512,0.7527941634881476,0.0012826857222035,0.1184280442297526,0.4771503896452268,0.0,0.1356454757586136,0.0258805895575799,0.3530540167125299,0.3179276210033231,0.0252783666840295,1.0,0.4966417567150474,0.3565517921999025,0.2119550068221589,0.8493207580662726,0.0,0.5311742133391373,0.0102512526714678,0.075215607547645,0.7117738297817965,0.0216396650564988,0.0135048016780598,0.278558760985624,0.0847490548143754,0.012091962873991,0.1745016983943232,0.5355400015098312,0.0593369257445534,CN(C)CCC=C1c2ccccc2CSc2ccccc21,1,2.81727295,CN(C)CCC=C1c2ccccc2CSc2ccccc21
168,0.442272588368384,0.9354297914992672,0.0104119242265286,0.2659766620184859,0.3956677077310508,0.0235816948864559,0.0096142269911503,0.0117588753081838,0.3418167704202741,0.3922068897593655,0.0681714385393314,1.0,0.4758212299714663,0.3585024578163638,0.1341610678718666,0.956186699520217,0.0055595223406923,0.4166637727792774,0.0094466694204486,0.0302896683678868,0.8566084574817028,0.0,0.0120434308041493,0.0352715754428424,0.0024178479607451,0.0,0.0348393220449919,0.4879543441446836,0.0,C=CC(C)(CCC=C(C)C)OC(C)=O,3,1.292854748,C=CC(C)(CCC=C(C)C)OC(C)=O
9853,0.4407337744650881,0.9378606763666676,0.0067578534808685,0.0266845678471426,0.4848541032724922,0.0112944136475237,0.1358957586692538,0.0187495234158608,0.3515654035653714,0.2895900932728202,0.1641258786240521,0.9138077251323578,0.4273640030019239,0.3609984581924882,0.0968465284359639,0.8653925622084083,0.0070889398346808,0.4881870612205808,0.0096549990122303,0.0808705786463558,0.8536806301309077,0.0,0.013531775755426,0.0374531393486359,,0.0,0.1650785261697802,0.488179876742789,0.0,CCCCCCCCP(=O)(CCCCCCCC)CCC(C)C,3,1.6145963330000002,CCCCCCCCP(=O)(CCCCCCCC)CCC(C)C
4707,0.6090089844684641,0.7464821879800236,0.0253013717611195,0.1180075929439507,0.4967063490893186,0.0118621935246749,0.1356451517925812,0.0504619785351764,0.3491235449601699,0.3398613771875169,0.0581788614416027,1.0,0.6197376406392483,0.3572233390456897,0.1799486151314245,0.8493950612363196,0.0,0.4957536386393661,0.0320432463497422,0.110520310870079,0.8556521551227744,0.0272792281255062,0.0473053526465468,0.1419703885703681,0.0186008706335139,0.0113006459748936,0.174501698802012,0.4880206124573987,0.2726924425512206,CCc1ccc(-n2nnnc2CSCCC(=O)N(CC)CC)cc1,2,2.841969807,CCc1ccc(-n2nnnc2CSCCC(=O)N(CC)CC)cc1
10144,0.5959615976076915,0.936982205423414,0.0246679467131178,0.2538505349621276,0.5097897533874385,0.0343675026457437,0.011535984036176,0.0283453467400782,0.3524658694710773,0.3975937409536568,0.0576701923631538,1.0,0.5992660898105786,0.3567641468346511,0.1959143954877372,0.9476568732544328,0.0057442031551818,0.3764130465251445,0.0223810635584849,0.0472526904630545,0.8558023815226558,0.0573178111173555,0.0412927911236707,0.1361081531994605,0.0274166778706938,0.0257801954146826,0.0348146424403747,0.4879882034695261,0.1552073775228125,CCC1(CC)COC(Cn2cncn2)(c2cc3ccccc3o2)OC1,2,2.53327751,CCC1(CC)COC(Cn2cncn2)(c2cc3ccccc3o2)OC1
11041,0.4427383496759718,0.7328846555004191,0.0347354460697955,0.356062368747685,0.3578121515214842,0.0599210677660793,0.0091393143529732,0.0224553625521826,0.3468507992838197,0.4729891793960504,9.134120781371808e-05,1.0,0.610085807459044,0.3589648592776384,0.2863989205492498,0.9583779959317804,0.0118500928581839,0.3970392270169673,0.0315152385912609,0.0,0.8561920507834895,0.0273801527069738,0.029328013890856,0.0554854058182344,0.0426752498792811,0.0074047847574889,0.0348645113157383,0.4878636937654851,0.0,O=C(O)c1ccc(C(=O)O)o1,2,1.753892837,O=C(O)c1ccc(C(=O)O)o1
8355,0.5773063294158713,0.775355378597596,0.0257566460143708,0.3173514928994663,0.491896411205705,0.0,0.0106919305336997,0.0326916253978667,0.3488936843042507,0.4713473336904518,0.0097486974477096,1.0,0.6323721972795512,0.3574511075663778,0.2057475791729502,0.9510923202631684,0.0,0.4691334314241739,0.0233688331746915,0.1746399311233933,0.8559166766447303,0.0517505314404087,0.0471511187699734,0.1113389264108928,0.0510179336975878,0.0200963628806549,0.0348156033687493,0.4879707581850064,0.2898431758572961,CN(CCn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccccc1,2,2.036652457,CN(CCn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccccc1
5649,0.581574743978537,0.7455989499548268,0.0170787228567469,0.333749584876731,0.3401581854073326,0.012180793724421,0.0109571466765107,0.0050394769050991,0.3473626057639628,0.4182516510819704,0.0103079165089854,1.0,0.6460458091367091,0.3572056162158621,0.229356333135683,0.9498895297185276,0.0,0.5243782789711566,0.0154954113611465,0.0508776311414073,0.995200718268164,0.0115556796277628,0.0179896983645547,0.0554854058182344,0.0145070877644708,0.0060459814369954,0.0349585876701415,0.4852884849824992,0.125536807907368,Cc1ccccc1[N+](=O)[O-],2,1.96601666,Cc1ccccc1[N+](=O)[O-]
11386,0.5815750777876068,0.7458443726896463,0.020732793602407,0.3353462262974138,0.3576332957844229,0.0239002950862021,0.0106866680945695,0.0122266648788392,0.3473552255238014,0.4646998919362121,9.134120781371808e-05,1.0,0.6711374319941064,0.3574388308902508,0.2327576593380425,0.9509901058693112,0.0048868076169572,0.3842629027119325,0.0188107253820872,0.0265388823119662,0.995200891609021,0.0094099417609976,0.0243207643936204,0.0554854058182344,0.0145070877644708,0.0060459814369954,0.0349594980583368,0.4852874756932434,0.1145256733040805,COc1ccccc1[N+](=O)[O-],2,2.243568702,COc1ccccc1[N+](=O)[O-]
8340,0.4413919635290313,0.5239535987660557,0.0067578534808685,0.3018242283833339,0.3490461679268912,0.0118621935246749,0.008761582196112,0.0064171610508044,0.3417746139588672,0.3385971269850301,0.0671547947604707,1.0,0.4381044047802315,0.3592430853718509,0.1178610781917557,0.9597373461293442,0.0,0.5395763378125575,0.0061313553995079,0.0,0.8546101345368503,0.0,0.0056707437827075,,,0.0,0.034804952924234,0.4880212538139201,0.0,CCCCCCCC=CC=O,3,1.313172356,CCCCCCCC=CC=O
12085,0.5740554307786956,0.7572477297095248,0.0116946099487321,0.2921863078454034,0.4726805706123385,0.0235816948864559,0.0660246310043712,0.0319516551792363,0.3490170879523356,0.3627821253152455,0.0591645062370716,1.0,0.5585511144891002,0.3570219386330412,0.1604571200348557,0.9489926656511286,0.0,0.4951977810574804,0.0106104416228156,0.0575352231382156,0.8556628265587732,0.011912857576339,0.0254486720012975,0.1740015008083678,0.0479013483916122,0.0052359735152472,0.2040017855466221,0.4880100031545932,0.0662951816469785,CCCOCCN(C(=O)CCl)c1c(CC)cccc1CC,2,2.151527245,CCCOCCN(C(=O)CCl)c1c(CC)cccc1CC
5858,0.4415371025665875,0.9394565459971864,0.0182703537283002,0.0206027379136054,0.4567294844333102,0.0554338803667366,0.1429968498710842,0.0267777679800171,0.3514515271018446,0.4475314564573308,0.0409576424125007,0.7401515018374117,0.7080555443284963,0.3604554207230404,0.1871762309177974,0.8268270974311162,0.0133375854878561,0.5427839013179474,0.0466766042276539,0.0473785358406224,0.8543756332877616,0.0407374371558961,0.0602719334628657,,,0.0243346058708828,0.1748467755889481,0.4881719747159035,0.0,CC1(C)COP(=S)(OP2(=S)OCC(C)(C)CO2)OC1,3,1.6644501669999998,CC1(C)COP(=S)(OP2(=S)OCC(C)(C)CO2)OC1
4903,0.9956564500797817,0.740066048476399,0.0353411587719471,0.330256712325675,0.4816703927402134,0.0344440473825803,0.0109346428772492,0.0179391681201931,0.3491176184693412,0.4640561314623185,0.0199652727488814,1.0,0.6798510688307388,0.3572656825972773,0.2114994830684565,0.9501411308661868,0.006048062309157,0.4287891475569846,0.0320647976868231,0.0286317194552897,0.9951927102610124,0.0269472813222968,0.0442151014304242,0.1650500067839369,0.0524684198321776,0.0101017490821426,0.0608287821431923,0.4132595313535002,0.223884183118782,CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N,2,2.263229543,CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N
12744,0.4415113720721189,0.9378558676257808,0.0104119242265286,0.0231727079221836,0.3168551800567042,0.02248664393561,0.1391715161906023,0.0192942197070898,0.3513620089621612,0.3699758863028122,0.0205244918101572,0.8964230253405802,0.6446085393798415,0.3637782650046032,0.1399174537661719,0.8416669202219672,0.0065219749053461,0.5193254652532775,0.0220577935022718,0.0580604967142364,0.8541503604817211,0.0,0.0253962641804784,,,0.0,0.1745770938122191,0.4881447979436155,0.0,CCSP(=O)(CC)OC,0,4.2301856330000005,CCSP(=O)(CC)OC
8149,0.1184687440520919,0.4998472771394976,0.0,0.2706063955203481,0.2013510263114029,0.0,0.1355727899378095,0.0058780490671669,0.3524658694710767,0.1841714117097231,0.0292568759261472,1.0,0.4516183269953444,0.361916942280885,0.1069264756462154,0.8507850047642717,0.0,0.750259949683805,0.0139365313122968,0.0,0.3050297812917598,0.0,0.0055860703502872,,,0.0,0.1744982602754553,0.7932748911092693,0.0,CCCCS,2,1.7790719430000002,CCCCS
1671,0.5763728639915542,0.7107711195280881,0.0209109443971575,0.3005957965172723,0.3652811890157224,0.0255173866864474,0.006918897672013,0.0164505642918718,0.3523401078583494,0.353612154646114,0.0766292744690516,1.0,0.5322329146507105,0.3610958572991711,0.1074335840786135,0.9688923886397056,0.0,0.65357679901742,0.0189723604101937,0.0280895348853616,0.7291328386986415,0.0,0.0174957919516138,0.0267339716560422,,0.0,0.0347666041829384,0.4876923359053385,0.0959928569307611,CCCCCCCC/C(O)=N/O,3,1.2386448559999998,CCCCCCCCC(O)=NO
11661,0.574981643816846,0.937863762408247,0.0211682733229082,0.0212426270124013,0.4121268718790397,0.0335766908642588,0.1429065783508493,0.0234966303542498,0.3516406277329272,0.4704646098900343,0.0205244918101572,0.8760259758593915,0.7758212045803027,0.3617464659935995,0.2049976613790208,0.8269888489319642,0.006668792743928,0.4683885723393113,0.034255850290045,0.1058714979604726,0.8541229118711166,0.0063445084526332,0.0463326532277087,0.0259059694501715,,0.0041887788121977,0.1748346612103659,0.4882696010455231,0.1676410750004523,CCOP(=S)(OCC)Oc1cnccn1,0,4.54978072,CCOP(=S)(OCC)Oc1cnccn1
11538,0.5735973939954622,0.5067453982125402,0.004762564579663,0.3106394563126138,0.2654883583347613,0.0,0.0059182800562123,0.0132945681030514,0.3524258177424204,0.1927233070103279,0.0394734512273189,1.0,0.4250085579077355,0.3618996133918832,0.0732748901427963,0.972842531644144,0.0,0.6571812480093953,0.0043210430847147,0.0,0.5697714408670111,0.0,0.0063411465897065,,,0.0,0.0174590158205166,0.5356920590884375,0.1705147285177861,CCCCNCC,1,2.461082427,CCCCNCC
6326,0.4422698578336805,0.7109955091942435,0.0104119242265286,0.3424777280202207,0.3850635937131436,0.0235816948864559,0.0111567267064544,0.0127756549743119,0.3491439938986639,0.4136118628037963,0.0103079165089854,1.0,0.5147413736943673,0.3570778112605185,0.2052037145805222,0.9492159053950572,0.0,0.4136227639206369,0.0094466694204486,0.0265811120099755,0.8565198210160251,0.0063445084526332,0.0121730594298212,0.0863303087328139,0.0048356959214902,0.0069812980203296,0.0348392763454876,0.4879543542576382,0.0,CCOC(=O)C=Cc1ccccc1,2,1.643982883,CCOC(=O)C=Cc1ccccc1
620,0.6024023163866075,0.7397776344886187,0.0280646885330271,0.2900080058101595,0.4435586233616138,0.0237243870493498,0.0660855894575107,0.0251122435219955,0.3472680337830345,0.4141909319762195,0.0192231771562905,1.0,0.7527469748093637,0.3574462625922946,0.2615382104764744,0.9507671732455306,0.0176007912715344,0.5245007235141831,0.0254629047610495,0.0308318529378149,0.8558216025869323,0.0161929921688284,0.0427074237149389,0.0841858626161256,0.0689819302947061,0.0052359735152472,0.2040106047705669,0.4879712936919823,0.2050202160451357,CNC(=O)C(N=Nc1ccc(Cl)c(Cl)c1)C(C)=O,2,1.915526464,CNC(=O)C(N=Nc1ccc(Cl)c(Cl)c1)C(C)=O
7607,0.5771339158139124,0.7623101813820949,0.0613670104317187,0.2608310132967367,0.5620444900491242,0.0739753643126577,0.0124002595058354,0.0850977505711269,0.3526349719685809,0.4140340567222943,0.0453088792504282,1.0,0.6592784110708957,0.355962761715915,0.219171359443378,0.943746856214429,0.0369744572161932,0.3838049866381086,0.0556778793484311,0.052195141998033,0.8537211074229274,0.0986251087041184,0.0719914101957997,0.2937006821978785,0.168424655570394,0.0442300099643017,0.034790686153287,0.4881903585117165,0.1936780767610441,OC[C@H]1O[C@H](n2cnc3c(NCC(O)COc4cccc5ccccc45)ncnc32)[C@H](O)[C@@H]1O,2,2.669764893,OCC1OC(n2cnc3c(NCC(O)COc4cccc5ccccc45)ncnc32)C(O)C1O
171,0.5742747454286181,0.7399550789103424,0.0128031037827352,0.118423841503735,0.496551173953813,0.0118621935246749,0.1356454905298839,0.0376675428259506,0.3491135026295955,0.3626529827578522,0.0167895317709175,1.0,0.5650443219183486,0.357077466450741,0.2014063533481494,0.8493225702240063,0.0,0.5307811448363218,0.0207036511556904,0.0479976630281929,0.8556441566522415,0.0167050473711174,0.0260203180766437,0.1916322571517174,0.0305022958324329,0.0130272794573251,0.1745016998977662,0.4880207167153091,0.1048115380685809,CN(C)CCCSc1ccccc1NC(=O)C=Cc1ccccc1,2,2.356015653,CN(C)CCCSc1ccccc1NC(=O)C=Cc1ccccc1
352,0.5740526235766785,0.7268090752879601,0.0080405392030721,0.3340256050800627,0.2945034665647071,0.0118621935246749,0.0041797906062338,0.0242192931670989,0.3473372444799539,0.3300976057432446,0.0307410671113289,1.0,0.5311407948452007,0.3634472264638899,0.1041398126835463,0.9801872405440454,0.0,0.4949746483488301,0.0072951276018749,0.0875531072784663,0.8556501455066828,0.0,0.0124323922537851,0.0129087470659252,,0.0,0.0348051291231786,0.4880208627804867,0.1607370574293884,CCN(CC)C(C)=O,2,1.885270733,CCN(CC)C(C)=O
2747,0.5741219265576147,0.7362038653987754,0.0343276786951443,0.2839852711484349,0.4951916374820811,0.0482206709712987,0.0109218822107225,0.0474947728628556,0.3471978713907274,0.3964052791658252,0.0673376712917858,1.0,0.5839218488785554,0.357265763486421,0.1673346376696563,0.9501224041384668,0.0119220905913562,0.4997903515800534,0.0311452739713726,0.1096917226253821,0.856005614879103,0.0051802694592421,0.0370264445446438,0.1876057007058952,0.0525069435678492,0.0069812980203296,0.0348488241405076,0.4879009337645847,0.1092451333982827,CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1,3,1.524243621,CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1
8889,0.4399115909658733,0.7111900992872547,0.00365407074566,0.3304969750252148,0.413094601933638,0.011719501361781,0.0111298964656119,6.257541731269304e-05,0.6191249403403445,0.3066761678786274,0.0195893969975152,1.0,0.460571537607761,0.3572738843806562,0.2158984155830646,0.9501702631493132,0.0,0.5035336614052555,0.0033153140209407,0.0,0.8532403718608289,0.0126890169052664,0.0067351108887966,0.1108643067171259,0.0036267719411177,0.0139625960406593,0.0347525550739652,0.488240403588334,0.0,c1ccc(COCc2ccccc2)cc1,2,1.734596382,c1ccc(COCc2ccccc2)cc1
12034,0.4403864403309538,0.7078236168640933,0.00730814149132,0.0441623650810132,0.2924617834393019,0.0223844605761725,0.1428882750583353,0.0134201716986649,0.3491315204871862,0.3954109839474471,0.0205244918101572,1.0,0.6697800034627912,0.3637467138020723,0.1470460897063677,0.8271582347392584,0.0070977625346854,0.5269341187266509,0.0265871661787683,0.0,0.8535450837682965,0.0,0.025176834473196,,,0.0,0.1748344548536627,0.48827316984169,0.0,CCO[PH](=S)OCC,1,2.886972694,CCO[PH](=S)OCC
4091,0.5747493997155908,0.7304800894431391,0.0166234486034957,0.2980847146278587,0.3568907228500451,0.0118621935246749,0.0660271864840856,0.0181966705395549,0.3490446587125584,0.3869762667425284,9.134120781371808e-05,1.0,0.7307781027006954,0.3585428216117741,0.2554626579710912,0.9563312046453256,0.0,0.5435640693239723,0.0150823440670964,0.0799143389301692,0.8556466605799337,0.0115556796277628,0.0244418409158051,0.0619242519223145,0.0239506741958061,0.0046831970833925,0.2040017826936797,0.4880208092683075,0.2194416346781959,CNC(=O)c1cc(Cl)ccn1,2,2.226795969,CNC(=O)c1cc(Cl)ccn1
11232,0.4413990615232579,0.9366859246682898,0.0067578534808685,0.252349324093852,0.2798360355267137,0.0118621935246749,0.0660261743311403,0.0108359990707979,0.3473519849493632,0.322805229580587,0.0364491402784998,1.0,0.613523275471339,0.3616016235157614,0.1996981478121847,0.9705719579944126,0.0048380331943269,0.5239503954396711,0.0061313553995079,0.0,0.8556410927692797,0.0126890169052664,0.0110955887245797,0.0129087470659252,,0.0545512757283606,0.2040017809755739,0.4880212176611539,0.0,CC(=O)C1(Cl)CC1,1,2.471889188,CC(=O)C1(Cl)CC1
8144,0.4422526182029747,0.7069586131441576,0.0147667214315406,0.2173017306820615,0.3318543912398896,0.0244962839219488,0.4200407715720133,0.0157347154731852,0.3473368216284627,0.3931971807808048,0.0474637397507181,1.0,0.5808767303977438,0.3613004405792443,0.1672821514474924,0.8654423324594646,0.0059250464290919,0.5803295233414321,0.013397747885275,0.0280895348853616,0.8556536662000311,0.0,0.0168979363049079,0.0258710025613917,,0.0,0.999956373045908,0.4879530530070416,0.0,O=C(O)CCCCCCI,2,2.058132731,O=C(O)CCCCCCI
8681,0.454192394345301,0.7084472547934104,0.0281319899443773,0.2981231229538328,0.5817147636555299,0.0713481276473884,0.0078779686502364,0.0258649057631022,0.3488668633245969,0.582107388683108,0.2858099236504218,1.0,0.4622741653785949,0.3609208550005029,0.110323311074404,0.968016894366734,0.0122194544871628,0.4482663940045555,0.0255239668827786,0.0,0.8677825664258455,0.0,0.0380733280136436,0.0834677248868526,0.0048356959214902,0.0,0.035608403820134,0.4829806977430326,0.0,CCCCCCCCCCCCCCCCOC(=O)OOC(=O)OCCCCCCCCCCCCCCCC,3,1.920803033,CCCCCCCCCCCCCCCCOC(=O)OOC(=O)OCCCCCCCCCCCCCCCC
5829,0.5736026461866348,0.7381290726664693,0.004762564579663,0.286072151562826,0.5330378267203946,0.0,0.0119343574148763,6.257541731269304e-05,0.3545331890743042,0.3234804498577223,0.0379892600421372,1.0,0.4329930058094174,0.3569541072440393,0.2217100386368533,0.9486477648311624,0.0,0.5882408027114758,0.0043210430847147,0.1015406696044111,0.5917518283008067,0.0291804224404794,0.0068886516711179,0.3869139336223197,0.0918581757277695,0.0260545589146503,0.0174601056604356,0.5356917187636379,0.0447124401663987,CC(c1ccccc1)c1ccc(Nc2ccc(C(C)c3ccccc3)cc2)cc1,3,1.701891355,CC(c1ccccc1)c1ccc(Nc2ccc(C(C)c3ccccc3)cc2)cc1
1180,0.5747656247757222,0.9349751582529612,0.034933391397296,0.1121513411003192,0.4894128157480566,0.0244962839219488,0.1359932035763397,0.0404354914918103,0.3472792574959696,0.3812412879955558,0.0543247031590465,1.0,0.6895895616093346,0.3588432201328731,0.2130924938126402,0.8440732236355698,0.0119220905913562,0.5620668821749297,0.0610693055081625,0.1015669767416233,0.8556453654904862,0.0417454638079205,0.050789489636688,0.1193137975743561,0.0644752196489447,0.0518923235621351,0.1745316125603592,0.4880120667757384,0.155202470793299,CC(C)(C)NCC(O)CSc1nc(-c2ccc(C(N)=O)s2)cs1,1,3.635522321,CC(C)(C)NCC(O)CSc1nc(-c2ccc(C(N)=O)s2)cs1
7018,0.4398899073829911,0.937642277067176,0.00365407074566,0.014830753283395,0.3718190436854814,0.0111922302880862,0.1437415173886238,0.0139871358902996,0.3504123532178645,0.3145540749396703,0.0073150520623366,0.9247427119361896,0.6775087786183766,0.3574733711620245,0.2403797402830452,0.8230033585794722,0.0054260711863822,0.5168906941661897,0.0274528115515166,0.0525201881836685,0.8531341314776028,0.0063445084526332,0.0255680227081173,0.0392661070671372,,0.0069812980203296,0.1749161380997058,0.4882573463949149,0.0,COP(C)(=S)Sc1ccccc1,1,3.162928655,COP(C)(=S)Sc1ccccc1
2336,0.5741374639568015,0.9379812001867373,0.0012826857222035,0.2455907321867226,0.4630787567969778,0.0,0.0116064717660296,0.0248638098914518,0.354511511857881,0.2956768811112722,0.0840603439311749,1.0,0.4344956770874638,0.3567465741481183,0.1594069289409692,0.9476041577904945,0.0,0.535588946884271,0.001163772202367,0.0501208538930757,0.7120552480685417,0.0548624779768068,0.0071883690873417,0.2452570764521492,0.0628104440521866,0.0354681610608245,0.0175114108091401,0.5355624741018378,0.0712145791111748,Cc1ccc2c(c1)[C@@]13CCCC[C@@H]1[C@@H](C2)N(C)CC3,2,2.568380304,Cc1ccc2c(c1)C13CCCCC1C(C2)N(C)CC3
9801,0.4428621964219965,0.937864334963126,0.0177200657178487,0.0307403986927719,0.4545103208284318,0.0448711045117825,0.2092865033793114,0.014436951364793,0.3513481744468471,0.5701211302023483,9.134120781371808e-05,0.830861402900964,0.8469661070672385,0.357103468878188,0.3333812774256458,0.8698212108655453,0.007764696462892,0.4720838167562719,0.0196009410750525,0.1085188238341649,0.8551071680420519,0.0154168328399009,0.0552041126234168,0.0953070480613632,0.0701041921780055,0.0052359735152472,0.5909067998849701,0.4881025367689917,0.0,COP(=O)(OC)OC(=C(Br)Br)c1ccc(Cl)cc1Cl,1,3.402610971,COP(=O)(OC)OC(=C(Br)Br)c1ccc(Cl)cc1Cl
9607,0.573609066663946,0.728815497997798,0.0219323422870603,0.2890004008162691,0.4434541153198459,0.0354438884111308,0.0660245536017515,0.0246283403142073,0.3488428427652179,0.4646447101541002,0.0292568759261472,1.0,0.6431270165149335,0.3571897765301435,0.205268823856235,0.9497358752957707,0.006048062309157,0.4620091030558916,0.0198990679046712,0.0,0.8566708120292053,0.0094099417609976,0.0305143699691008,0.1266579204276644,0.0427692057931648,0.0060459814369954,0.2040017844920804,0.4879127015560275,0.0686732247377355,CC(C)c1cccc(OC(=O)NCC(=O)CCl)c1,1,2.983768001,CC(C)c1cccc(OC(=O)NCC(=O)CCl)c1
11335,0.4424825978820816,0.9390045185210696,0.0350402818741463,0.2402406371377453,0.5359629677674482,0.0600828644959736,0.0098609901867878,0.0287975563860307,0.3471575160353525,0.3940153846021402,0.1160113844885568,1.0,0.5068730523741466,0.3588310456810521,0.1629596453233252,0.957689310727374,0.0112998879552949,0.5200466154010213,0.0317918140837987,0.1900263437499559,0.8561701603823215,0.0876448842798548,0.0290315620098598,0.3249937619590594,0.1843463117053135,0.0740675571786802,0.0348554427727998,0.4878945654759168,0.0,CC(CCC(=O)O)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C,2,2.002739341,CC(CCC(=O)O)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C
3203,0.5759164512145822,0.7407767499738884,0.0181119974662998,0.2975496027011772,0.3732114798258257,0.0118621935246749,0.0660258553593442,0.0164936197063892,0.3418350319880629,0.3935166266085495,0.038731355634728,1.0,0.6775087786183766,0.3611079807744378,0.1999272975425931,0.9689493975844292,0.0,0.543681868393439,0.0164328945241644,0.0280895348853616,0.8546122428322832,0.0264043244041203,0.0250006991590059,0.0580784370537536,0.0274166778706938,0.0147124013826518,0.2040017831385461,0.4880211527889088,0.2101314222740247,CCCCc1nc(C=O)c(Cl)[nH]1,2,1.831518789,CCCCc1nc(C=O)c(Cl)[nH]1
880,0.4394262970052776,0.9349716971520262,0.008008867950672,0.2658220659427354,0.3504906911389081,0.0126340903972739,0.0099703337548916,0.0108867060429725,0.3417069220683345,0.2546160578739095,0.0572127676455688,1.0,0.4381044047802315,0.3581245705764161,0.1178610781917557,0.9543410885195892,0.0055595223406923,0.6192807939525592,0.0072663924857671,0.0,0.7121582300913633,0.0,0.0055660601991875,0.0329918196889288,,0.0,0.0347353724713126,0.4883122689329089,0.0,C=CC(=C)CCCC(C)(C)O,2,1.764553668,C=CC(=C)CCCC(C)(C)O
754,0.4422699495163489,0.7108695097092789,0.0104119242265286,0.2851342417849824,0.4099335142555427,0.0235816948864559,0.0109436706121257,0.0127756549743119,0.3491219229993782,0.3904851550961096,0.0394734512273189,1.0,0.4877013888392812,0.357250414449449,0.1640727619075107,0.9500650552608102,0.0,0.4107286137889574,0.0094466694204486,0.0561790697707233,0.8565179874195097,0.0063445084526332,0.0124029311649962,0.0942067307624074,0.011975337097903,0.0069812980203296,0.0348392832514698,0.487954325406387,0.0,CC(C)CC(=O)OCCc1ccccc1,3,1.520677265,CC(C)CC(=O)OCCc1ccccc1
5836,0.4426354828335723,0.7082234218473832,0.0208238484530572,0.3081068173433238,0.3502195139519929,0.0471633897729119,0.0062261042728269,0.0265055141974393,0.348829334407705,0.3950024535434817,0.0285147803335563,1.0,0.5653938957419178,0.3616256019829555,0.149425523764826,0.971200787862852,0.0,0.4047726712625603,0.0188933388408972,0.0561790697707233,0.8568260593703605,0.0,0.0236847811103511,0.042623743686067,0.0036267719411177,0.0,0.0348591599011529,0.4878586847068044,0.0,COC(=O)CCCC(=O)OC,2,1.551269451,COC(=O)CCCC(=O)OC
12929,0.3448377506612325,0.5144258157396895,0.0,0.3021630606815653,0.1572283478293697,0.0,0.066089966892334,6.257541731269304e-05,0.3514574203671539,0.2978519396318385,9.134120781371808e-05,1.0,0.6176325084941635,0.3607649351373956,0.3612174908061487,0.9663228248902096,0.0,0.7116965969390686,0.0,0.0484303277087121,0.455403235142522,0.0,0.0110001057902603,,,0.0,0.2040106022770309,0.7911669494338305,0.0,Cl/C=C/Cl,2,1.894853978,ClC=CCl
6130,0.1783212757439718,0.7098695985555943,0.0,0.2289980904460184,0.273497521298272,0.0,0.209179479887546,6.257541731269304e-05,0.3548210810227134,0.2954466053126567,9.134120781371808e-05,1.0,0.5163339811206057,0.357475085854669,0.295920063100246,0.950773184306938,0.0,0.6176071819818778,0.0,0.0195670613903706,0.5750711317370688,0.0089724899003046,0.0057991501845229,0.0392661070671372,,0.0069812980203296,0.5908965415165954,0.7861640147051707,0.0,Brc1ccccc1,2,1.725222884,Brc1ccccc1
7127,0.5958561342007587,0.937869056542216,0.021120766444308,0.0157228223849437,0.453502422682099,0.0223844605761725,0.1437062170410977,0.0222903377461576,0.3490104040649687,0.4148830149482522,0.0676432184614475,0.8871764721982531,0.7373411184504227,0.3592232246337171,0.1932587277185739,0.8235014343507422,0.0056513233957859,0.4920590988908182,0.043300228084984,0.0536485676304989,0.8557096723094277,0.0125062767852494,0.0529384127048621,0.0369467200991189,0.0083032349909804,0.0041887788121977,0.1749161553575578,0.4880011970607226,0.1388388173978463,CC(C)OP(=S)(OC(C)C)SCn1ncccc1=O,1,3.809414252,CC(C)OP(=S)(OC(C)C)SCn1ncccc1=O
3086,0.5740450508999675,0.726187885082283,0.0049367564678635,0.2783229979277143,0.4635371768728319,0.011719501361781,0.007411588298317,0.0366962366736119,0.354533458662592,0.2702476026060669,0.1516728938563717,1.0,0.4491357599858417,0.360801055742544,0.1069626124728512,0.96745918177729,0.0,0.4967743858073442,0.0044790862233077,0.0836950248833439,0.8534770325272267,0.0154168328399009,0.0140117373190794,0.1241595193291605,0.016606469981961,0.0066230408305998,0.0347526266630613,0.4882403164599914,0.069829699068166,CC1CN(C2CCCCCCCCCCC2)CC(C)O1,2,2.051513705,CC1CN(C2CCCCCCCCCCC2)CC(C)O1
7863,0.576115962602912,0.7532325809118636,0.0389595993586571,0.1188829371591935,0.4735810105724422,0.0354438884111308,0.1356455400673375,0.033609989652082,0.3418224362806553,0.4343977450933547,0.039656327758634,1.0,0.715006408821484,0.3591156132823717,0.2181325201699833,0.8493021012461232,0.0,0.4207200572743884,0.0444352651712433,0.1259199128469404,0.8565450679909775,0.0277486717965912,0.0512450411709738,0.1198788019731492,0.0624004672958034,0.0167450423423882,0.1745017007759554,0.4879128085918177,0.2360352106486824,C/C(=C1\CCOC(=O)S1)N(C=O)Cc1cnc(C)nc1N,3,1.608,CC(=C1CCOC(=O)S1)N(C=O)Cc1cnc(C)nc1N
10362,0.4401434745402848,0.7521967213034063,0.019671806647004,0.2690970572594139,0.424241913379096,0.0369876821563288,0.0114324553340774,0.0242527858339526,0.3524321238757605,0.3359451959687508,0.0397479994135888,1.0,0.5067838395679002,0.3568313534131913,0.1505742519247557,0.9479691797844576,0.0,0.4947687993492231,0.0178480989924749,0.0858965422512135,0.853347798111964,0.0174717961865183,0.0177554778352364,0.1069324488013141,0.0988467927540311,0.0045344860777466,0.0347656333550306,0.4881916400909689,0.0,CO[C@@H](c1cc(C)c(O)c(C)c1)[C@@H](C)CO,3,1.4214103480000002,COC(c1cc(C)c(O)c(C)c1)C(C)CO
9431,0.4422623950691557,0.5033722767928231,0.0104119242265286,0.4693066077423206,0.2013510263114029,0.0235816948864559,0.0074206082684399,0.0066052466666998,0.3416910295161873,0.4810199826242176,9.134120781371808e-05,1.0,0.5964067070658906,0.360408264500344,0.1909326136994999,0.9653849337821668,0.0,0.4393048288667139,0.0094466694204486,0.0,0.8553064260839163,0.0,0.0117447463624677,,,0.0,0.0348391491734432,0.4879545209964212,0.0,C=COC=O,2,1.40746323,C=COC=O
13161,0.4428162398755759,0.9378656538561292,0.0177200657178487,0.0307401841595452,0.4633640202152619,0.0448711045117825,0.1357305532097265,0.0134201716986649,0.351589529427396,0.5704541798230048,0.0205244918101572,0.8286179004671678,0.7323322397490757,0.3571031884855551,0.25641482400564,0.8698213668780582,0.007764696462892,0.4713605985594186,0.0196009410750525,0.0705267133576186,0.855111392531472,0.0154168328399009,0.050466897236694,0.1154346181920987,0.0479013483916122,0.0052359735152472,0.2040193743089183,0.488106951455365,0.0,CCOP(=O)(OCC)O/C(=C\Cl)c1cc(Cl)ccc1Cl,0,4.012,CCOP(=O)(OCC)OC(=CCl)c1cc(Cl)ccc1Cl
4539,0.4399174152777614,0.7578044781801612,0.00365407074566,0.1183996629480317,0.4499639161594274,0.011719501361781,0.1356454699260287,0.0125568472078431,0.6191965638074509,0.3520915065609333,9.134120781371808e-05,1.0,0.519946733875966,0.35685050961449,0.2546643582824034,0.8493119693796541,0.0,0.382959241437956,0.0124027944900414,0.049506085903579,0.8536035674057867,0.0188198835219952,0.0136614520344003,0.2089013098819788,0.0575264994862477,0.0275660542738992,0.1745016971644796,0.4882403366766285,0.0,c1ccc(C2=C(c3ccccc3)SCCO2)cc1,2,1.928317317,c1ccc(C2=C(c3ccccc3)SCCO2)cc1
952,0.1786761679289128,0.7033420263260498,0.0,0.2221249341415744,0.204328640270571,0.0,0.2092170715125825,0.0103304013591449,0.3521601520351288,0.2267709207668516,0.0174308309060331,1.0,0.5593394369276623,0.3625083230461311,0.2321044599499239,0.9737805732011374,0.0,0.7380753561998682,0.0,0.0444355614100573,0.4291410383260538,0.0,0.0110347399689586,0.0129087470659252,,0.0,0.5909052750009819,0.7941680985327362,0.0,CC(Br)CBr,2,2.435294449,CC(Br)CBr
5659,0.4401142151019559,0.7399247013551876,0.00730814149132,0.296286431357759,0.3991267845129463,0.023439002723562,0.0660690246547937,0.020098969839341,0.3526356385048596,0.3609194081620242,0.0103079165089854,1.0,0.6290768411273027,0.3574575646192288,0.2259944775836909,0.9507420235483108,0.0,0.3848898575222403,0.0066306280418814,0.0508763043567474,0.8536681204767234,0.0161929921688284,0.0248328998000504,0.0902137876062433,0.0239506741958061,0.0052359735152472,0.2040105736462266,0.4881890290950599,0.0,CCOCCOc1ccc(Cl)cc1Cl,2,2.222051989,CCOCCOc1ccc(Cl)cc1Cl
8345,0.4435488169743238,0.7462945998155445,0.0192679981789029,0.3291407838943045,0.416159010784574,0.0343675026457437,0.0115660842383171,0.014436951364793,0.3490296844526327,0.458464104377134,9.134120781371808e-05,1.0,0.5739773420223719,0.3566776745429683,0.2398224621001667,0.9470823734966192,0.0,0.3763128249576929,0.0174817262621001,0.0766411871666758,0.8580429754919051,0.0282550564283597,0.0252839228043721,0.1287442677185181,0.0628104440521866,0.0082368784564911,0.0348867266479078,0.4877639891750861,0.0,COc1cc2ccc(=O)oc2cc1OC,1,2.848899491,COc1cc2ccc(=O)oc2cc1OC
5193,0.5765962833258167,0.711622385820905,0.0209663690888576,0.3566402300868335,0.2987411711330998,0.0117035302354748,0.0092924525163768,6.257541731269304e-05,0.3544878623437216,0.4434018984971927,9.134120781371808e-05,1.0,0.6731366453016034,0.3586367896095255,0.2104327724422574,0.9571576725790713,0.0,0.2508383223622853,0.0190226468633824,0.0779586980233016,0.9951917528890362,0.0146520146520146,0.0185359268084257,0.0365114503477506,,0.0060459814369954,0.0347619663817388,0.4876997307361104,0.2995081137013555,Nc1cc[n+]([O-])cc1,1,3.167,Nc1cc[n+]([O-])cc1
10871,0.4403899261892496,0.9378600364523362,0.00730814149132,0.0157205972337668,0.4432002502973101,0.0223844605761725,0.1437071798033018,0.0185604064735928,0.3516283504397691,0.3754683110308114,0.0277482026646801,0.9010764430592828,0.7354126944512006,0.3574705815619815,0.2418398694107376,0.8234936441373341,0.0056513233957859,0.5303390305560919,0.0398556060415581,0.0433893516920389,0.8535570020797766,0.0125062767852494,0.045438296163105,0.0711361181836486,0.0048356959214902,0.0060459814369954,0.2040017940719549,0.48827303211898,0.0,CCOP(=S)(OCC)SCSc1ccc(Cl)cc1,0,4.304686899,CCOP(=S)(OCC)SCSc1ccc(Cl)cc1
8989,0.5732478814635524,0.9409857866382147,0.0398345177062095,0.0322156480044743,0.4272115703653074,0.0447245990415352,0.1359166135302504,0.0183364193511609,0.3457592346702617,0.4521324965492588,0.0073150520623366,1.0,0.7224374636548666,0.3559513565322955,0.26610927057703,0.8461935808515232,0.0100431069485116,0.5653505640169492,0.0391515956969163,0.0749832382540786,0.8550256522138311,0.0278978784797834,0.0357548080569261,0.1625330742254646,0.0668855020008918,0.0097704595929938,0.1745516905567656,0.4879444007230998,0.0691967502705511,Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1,3,1.37881215,Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1
13256,0.5956334249982784,0.937860510871764,0.0315801975494368,0.0244087696875029,0.4628309425528685,0.0571178769472583,0.1391448589689564,0.044273318283851,0.3516070973239231,0.4592721081342089,0.0290133267232692,0.8578936152444654,0.7652883377010287,0.3637467135976653,0.1886250129741674,0.8419419797488917,0.0067472271147498,0.4114773172162734,0.0514071227169051,0.0311036371654511,0.8547293511938993,0.0155408083777263,0.0661076271670156,0.0351916988357081,0.0072535438822354,0.014866135620741,0.174578538660037,0.4880645612598457,0.1272658747555073,CCOP(=O)(OCC)SCc1nnc(OCCOC)s1,0,4.214,CCOP(=O)(OCC)SCc1nnc(OCCOC)s1
5848,0.5732552471175223,0.7458793594612799,0.0250677962746689,0.3338938772432656,0.3574748821040364,0.0244962839219488,0.011156677466325,0.0111961671869409,0.3473414481957791,0.3869131129672297,0.0103079165089854,1.0,0.6217239213011533,0.3570423773843243,0.2091682970870703,0.9489920830948958,0.0058633814946676,0.5615056141026828,0.0227438443993462,0.0,0.8556446439349684,0.0154168328399009,0.0171673293528163,0.0881771096099518,0.0456588129002588,0.0052359735152472,0.0348064248887584,0.4880122062220152,0.0968790846154963,Cc1ccc(C(N)=O)c(O)c1,2,1.7399606580000002,Cc1ccc(C(N)=O)c(O)c1
12991,0.4422708756050024,0.7141211611299413,0.0104119242265286,0.278973774404862,0.4582639066050724,0.0235816948864559,0.0115006491766948,0.0127756549743119,0.3252448516387849,0.4152806793499661,0.0788555612468242,1.0,0.4579877125762187,0.3565895943793964,0.1424154694817049,0.9468226015836472,0.0,0.4282332700830805,0.0094466694204486,0.0265811120099755,0.8565206963739616,0.0,0.0122893459849185,0.1291404371804646,0.0174582062349805,0.0,0.0348393091834693,0.4879542506917441,0.0,C#CCOC(=O)/C=C(C)/C=C/CC(C)CCCC(C)C,2,1.7513733830000002,C#CCOC(=O)C=C(C)C=CCC(C)CCCC(C)C
11878,0.6027503590747239,0.7082742636364582,0.0496169757912864,0.2703390372978126,0.4230265818536365,0.0,0.1358645116184087,0.0234702989630985,0.3468267407783246,0.3560794487169924,0.0179218625024238,1.0,0.6736709452410762,0.3583379467448812,0.2246233901573609,0.8453267861025017,0.0,0.5393151387015704,0.0565435247211795,0.0,0.740140396123119,0.0103605389184842,0.0488704327245493,0.082127589492703,0.0191754998287492,0.0080613085826606,0.1745121576143064,0.5251116233336267,0.5086677962915791,N=C(N)N=NC1C=CC(N=NC(N)=S)C=C1,2,2.5002218330000003,N=C(N)N=NC1C=CC(N=NC(N)=S)C=C1
7741,0.5740552830619758,0.7422058861410172,0.0228072606346127,0.1187656720091687,0.4737298242271797,0.0363584774466237,0.136007092935317,0.0331672536646806,0.3472127228766986,0.4249775403123317,0.0103079165089854,1.0,0.6820567915469911,0.3569500780365752,0.276105590779847,0.843473356184607,0.0124212773473525,0.5386796030407262,0.0413067294050034,0.0,0.855833544384298,0.0418806299761443,0.0370476167204682,0.1579984491677878,0.0677646318583295,0.0504566797432474,0.1745255474840663,0.4879123428394095,0.0649340756232791,CC(/C=C1\SC(=S)N(CC(=O)O)C1=O)=C\c1ccccc1,0,4.78006856,CC(=Cc1ccccc1)C=C1SC(=S)N(CC(=O)O)C1=O
402,0.574187065664691,0.7611157692771081,0.0446287535382727,0.1172489622736517,0.4997654053309267,0.0482206709712987,0.1356451985980127,0.0455106214618501,0.3472255125329758,0.4413520357637338,0.0360680536554318,1.0,0.6977970301277727,0.3572443434251036,0.2339638695676583,0.8493890421965468,0.03497992647577,0.5283072016817951,0.0495788509545446,0.0251673370741379,0.8560078905958145,0.0932516254912574,0.0500809732610823,0.1421516801942001,0.1715436885241941,0.0840249613992311,0.1745016996436206,0.4879009125362681,0.157447377659165,CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1,3,1.540781386,CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1
1150,0.4430918100265364,0.9421137204128244,0.0270314139234743,0.0299490839760198,0.373988745485363,0.0416530451411508,0.1360132467041138,0.0287123728037943,0.3463017538976339,0.4077207518771655,0.0205244918101572,1.0,0.6975044420971118,0.3591625849159608,0.2115646984969947,0.844455059432616,0.0195286314759763,0.5142603815985494,0.0305454284226216,0.0,0.8553269131727138,0.0219780219780219,0.0373509341552422,0.0210798956867775,0.0145070877644708,0.0408103746997196,0.1745588797763503,0.4878888268384419,0.0,CC1=C(C)S(=O)(=O)CCS1(=O)=O,2,2.328032762,CC1=C(C)S(=O)(=O)CCS1(=O)=O
4217,0.6024021225514125,0.7358051981933234,0.0280646885330271,0.2900085179906761,0.4333662347644148,0.0237243870493498,0.0660273011383123,0.0251122435219955,0.3472814670731685,0.4140224401497456,0.0192231771562905,1.0,0.7128944958912459,0.3574490222192297,0.2339746175804865,0.950931077461893,0.0118604256569319,0.5243706322530013,0.0254629047610495,0.0528046536116364,0.8558214515928315,0.0125062767852494,0.036875322817901,0.084368598987593,0.0466451245037715,0.0060459814369954,0.2040017850856655,0.4879712936920954,0.2170565206093376,CNC(=O)C(N=Nc1ccc(Cl)cc1)C(C)=O,2,1.860233592,CNC(=O)C(N=Nc1ccc(Cl)cc1)C(C)=O
11002,0.5753309836379372,0.7288300505154633,0.007668401987371,0.1140293843635746,0.4471041000114912,0.0,0.1358735688229082,0.0375348152282417,0.3530550143870308,0.3225321544317085,0.0097486974477096,1.0,0.5685291446011804,0.3586793407175478,0.1894231470537129,0.845033928082984,0.0,0.4920169017809362,0.0171009859736714,0.1057094584685433,0.7164871311391154,0.0103605389184842,0.027500297476491,0.0957252122528277,0.0048356959214902,0.023545634504516,0.1745125501786886,0.535346363410362,0.2178008582321899,CN(C)CCN(Cc1cccs1)c1ccccn1,1,3.1162656189999995,CN(C)CCN(Cc1cccs1)c1ccccn1
6576,0.5741389769275369,0.7401506703314514,0.0147983926839406,0.2901342445641416,0.3405797208320749,0.0237243870493498,0.0082792746847532,0.0299402051494378,0.3485172913767634,0.4008737724748721,0.0192231771562905,1.0,0.6261547830535111,0.3596224691530111,0.1902499676248324,0.9615663040587262,0.0057403656146025,0.4767367432124667,0.0134264830013828,0.084536261527694,0.8559668199634594,0.0195360195360195,0.0185050424244532,0.0379734386122595,0.0345428495674741,0.0046831970833925,0.0348170665198845,0.4879648170020432,0.1301423850782917,CC1C(=O)C(=O)C=CN1C,2,1.59942765,CC1C(=O)C(=O)C=CN1C
11101,0.4413920487312577,0.7280705617138686,0.0067578534808685,0.2890314537120224,0.3569589889387622,0.0118621935246749,0.0111943004084801,0.0064171610508044,0.3418320798894517,0.3502281065960422,0.0292568759261472,1.0,0.4710602384416982,0.3570377054112191,0.1856911349071873,0.9490067018010264,0.0,0.5401535876233249,0.0061313553995079,0.024338748829441,0.854611822019257,0.0094099417609976,0.005750590097543,0.1038034652613759,0.0190096627068851,0.0060459814369954,0.0348049540146884,0.4880212536107597,0.0,CC(C)c1ccc(C=O)cc1,2,2.027848055,CC(C)c1ccc(C=O)cc1
9684,0.4403895055082383,0.937859843378582,0.00730814149132,0.0157206232668115,0.4426517878608071,0.0223844605761725,0.1437071559682569,0.0185604064735928,0.3516401552553231,0.3752444931049626,0.0290133267232692,0.9034227505971448,0.655769827324834,0.3572763864372609,0.2083113417409788,0.823493604378487,0.0056513233957859,0.5303337557364415,0.0398556060415581,0.0474124763370523,0.8535569541420309,0.0063445084526332,0.0395210974266051,0.0506296046600719,,0.0069812980203296,0.1749167100995611,0.4882730280716935,0.0,CCOP(=S)(OCC)SCSCc1ccccc1,0,4.730320559,CCOP(=S)(OCC)SCSCc1ccccc1
2357,0.5752157097468651,0.761289254457806,0.0369841049902017,0.1140208398697468,0.5286983259228097,0.0595201599081154,0.135880524000042,0.0403485093107383,0.3472420705217194,0.4462107541786853,0.0360680536554318,1.0,0.7116560074669088,0.3586771382351612,0.2677631249393689,0.8450309434518214,0.0231195008188381,0.276268956672685,0.0527864082900809,0.123962414464952,0.9952018512634496,0.0977294203112142,0.0584888185450218,0.2149893818593192,0.1365478054889552,0.1021629057102176,0.1745175805271715,0.4879009055615126,0.1455375354525202,O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12,2,2.2206268380000003,O=C(Cc1cccs1)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CSC12
11846,0.4405158742666335,0.937854760665345,0.00730814149132,0.0157388904937693,0.295765875021368,0.0223844605761725,0.1437077621362218,0.0207608148477113,0.3512769620635886,0.3731811167265103,9.134120781371808e-05,0.9125432342768404,0.7381658060865413,0.3673270289446088,0.1917964544338254,0.823461769680316,0.0056513233957859,0.5258452837271453,0.0307681255724573,0.0622072743309023,0.8535432491922479,0.0,0.0310809489505804,,,0.0,0.174916320712046,0.4882538719127902,0.0,COP(=S)(OC)SC,0,4.05996963,COP(=S)(OC)SC
1232,0.5736004519919751,0.9349749375142186,0.0324432391773392,0.26892698159788,0.4816424449689626,0.0496217725536028,0.0112591964648786,0.0529541479537712,0.3530304393424257,0.3442935309178515,0.0848839884899845,1.0,0.5507405973175522,0.3569944962672084,0.1494551195349162,0.9487764837008552,0.0181761272900659,0.3833231900021575,0.0294355345629568,0.1333809905456933,0.8536016296595272,0.028730321180608,0.0308104647660698,0.1962026182953877,0.0822515098093409,0.0143049456707405,0.0347702021072098,0.4882033841976567,0.0551029680680266,CC(C)(C)NCC(O)COc1cccc2c1CC(O)C(O)C2,3,1.766252862,CC(C)(C)NCC(O)COc1cccc2c1CC(O)C(O)C2
1602,0.5815906096717576,0.7611026395946614,0.0440784655278212,0.2668340043564143,0.5554314324079226,0.0593441834973329,0.0112103431562118,0.0610407274172034,0.3472050920843154,0.4316224495050355,0.0678968903530615,1.0,0.6095864845221366,0.3571115276553224,0.1872106448180412,0.949424110347614,0.0284849570395395,0.4105127937593568,0.0399920978430703,0.1575092830116578,0.9952023012019768,0.0296864255798489,0.0569716324950535,0.2642692829064324,0.221481910413388,0.0273089139109459,0.0349653706678898,0.4852839317369822,0.1180168406887802,CCOC(=O)C1C(C)=NC(C)=C(C(=O)OCCN2CCCCC2)C1c1cccc([N+](=O)[O-])c1,1,3.100510103,CCOC(=O)C1C(C)=NC(C)=C(C(=O)OCCN2CCCCC2)C1c1cccc([N+](=O)[O-])c1
11173,0.1428338443312673,0.9583204732433744,0.0,0.2449987422096386,0.4980137169037705,0.0,0.011818774194361,6.257541731269304e-05,0.3524311311421203,0.3015630388461053,0.1152692888959659,1.0,0.3812848022559795,0.3568085226302656,0.1519578729565292,0.9479044304730392,0.0,0.5831220419445731,0.0,0.0,0.5941765564788547,0.0157853519295183,0.0,0.1854507163720768,0.0477709263160051,0.012091962873991,0.0029231023404958,0.7851124298959133,0.0,CC(C)c1ccc(C(C)(C)C(C)(C)c2ccc(C(C)C)cc2)cc1,2,1.964510151,CC(C)c1ccc(C(C)(C)C(C)(C)c2ccc(C(C)C)cc2)cc1
4652,0.995656063653746,0.7520575224809269,0.0115204180605316,0.3190765225689928,0.3617688768985178,0.0227245460207992,0.0109598185227546,0.006034055035829,0.349147963629221,0.3685109947032886,0.0095658209163945,1.0,0.6871503202913599,0.3572233313666755,0.2672528398612402,0.9499581731923278,0.0,0.5536300239512942,0.0104523984842226,0.0,0.9951925753873958,0.0413273724860053,0.0184685769941066,0.0992143083884143,0.0512502846513989,0.0195260910019553,0.0608287640320161,0.413259677369175,0.1147331115296772,O=C1Cc2cccc(F)c2N1,2,2.118681578,O=C1Cc2cccc(F)c2N1
12412,0.4415750103379654,0.730724652414505,0.0135157069617371,0.2761137863055307,0.4370517352592737,0.0237243870493498,0.0112548491059952,0.012263356851232,0.3417806067269072,0.3555352949330038,0.0656706035752889,1.0,0.4883603756271642,0.3570178582945809,0.1871895501910582,0.9489034967806824,0.0,0.5288664244473089,0.0122627107990158,0.024338748829441,0.8556696922239797,0.0136396140627531,0.0115244023700068,0.2027689951316518,0.0349164124699611,0.0282603357094624,0.0348147523582864,0.487971676451542,0.0,O=CCC(=O)c1ccc(C2CCCCC2)cc1,1,2.6633371340000003,O=CCC(=O)c1ccc(C2CCCCC2)cc1
7800,0.4394263802374598,0.4779311584761416,0.008008867950672,0.4704247078022899,0.0971598494714073,0.0126340903972739,0.0074255422108469,0.0052246875684245,0.3382445661492917,0.3195323792011517,9.134120781371808e-05,1.0,0.5372881108321136,0.3604004131674626,0.1227423945211071,0.965324580084622,0.0,0.6543477490802198,0.0072663924857671,0.0,0.7113046357286242,0.0,0.0053280179848159,,,0.0,0.0347353560470893,0.488312268730884,0.0,C=CO,1,2.838,C=CO
7405,0.9967782243836838,0.9361519042788672,0.0113541439854312,0.2758494954552546,0.4280139598971969,0.0651741149767461,0.010754362294947,0.0101390340728975,0.3530366436427126,0.5020190898164808,0.009205005846731,1.0,0.6830028684841003,0.3573381279408044,0.3485691986136465,0.950675656325859,0.0401855890201169,0.5803543919096477,0.0103015391246565,0.0265388823119662,0.9967840095091874,0.0540369905351968,0.0481099869187871,0.0406282829902864,0.1121733866326072,0.0130524573380165,0.0608923441177552,0.4130980893464802,0.1601644067409327,Fc1cc(F)c2nc(C(F)(F)F)[nH]c2c1F,0,5.019998958,Fc1cc(F)c2nc(C(F)(F)F)[nH]c2c1F
3685,0.4404855218706365,0.93519648808497,0.0172291613056473,0.260248008713184,0.4140219575195676,0.0468780054471241,0.0074831711046451,0.0524761808765935,0.3544832151586236,0.3280723301501876,0.0385383564146769,1.0,0.523651148438819,0.3604710064010138,0.1306862902951479,0.9657585670106824,0.0,0.4965650719942241,0.0156319031626587,0.0236892679203112,0.8538059450567156,0.0089724899003046,0.0256089311044038,0.0494492872252689,0.0018133859705588,0.0148095695149779,0.0347825367294532,0.4881899929982033,0.0,CC(C)(COCC1CO1)COCC1CO1,2,1.681797823,CC(C)(COCC1CO1)COCC1CO1
8728,0.5742629473327063,0.7356812320299514,0.0147983926839406,0.2310608748821353,0.3014242434805936,0.0237243870493498,0.2091467035919715,0.0159742587013062,0.3489039719427138,0.3682416726133386,0.0190403006249754,1.0,0.8124738716851353,0.3619772360606221,0.2891485435352011,0.9728490351070428,0.0,0.540889280298757,0.0134264830013828,0.0561790697707233,0.8558410741928806,0.0253780338105329,0.0241685100652817,0.0365114503477506,0.0072535438822354,0.0338306698338078,0.5908965885975836,0.4879716182698977,0.1612340978803841,O=C1CCC(=O)N1Br,2,1.810892813,O=C1CCC(=O)N1Br
8312,0.4406926029784146,0.9352046125304329,0.00730814149132,0.2642341727809922,0.3869781128367192,0.023439002723562,0.0071855801498249,0.0182534961229803,0.3525914549725266,0.3071308943411782,0.1054088107472828,1.0,0.4605344185908996,0.3607896356817894,0.105958613495402,0.9672411644152296,0.0,0.508234316261142,0.0066306280418814,0.0280895348853616,0.8542323518145042,0.0192038120407299,0.0133105638943501,0.0431316536236189,0.0072535438822354,0.0042751544730274,0.0347835707831524,0.4882011110406558,0.0,CCCCC1OC(C)CC(C)(C)O1,3,1.395139936,CCCCC1OC(C)CC(C)(C)O1
4145,0.576409049227874,0.7153205010908131,0.0254438923969199,0.3204295680598302,0.3852452557020065,0.011719501361781,0.0075880532079386,0.0426358463538409,0.3529471719760025,0.3788602925234919,9.134120781371808e-05,1.0,0.6217459146359026,0.3601852043085379,0.1548146678307803,0.964715455546035,0.0,0.399640414033523,0.0230850739031267,0.0822802870857886,0.8536062197014445,0.0125062767852494,0.0324344029748825,0.0416081845255553,0.0072535438822354,0.0036275888621972,0.0347526795598567,0.4882401225862166,0.372779334025934,CN(C)CCOc1ccnc(N)n1,2,2.084521466,CN(C)CCOc1ccnc(N)n1
3394,0.5749660552826252,0.7635801697930177,0.0231714800372137,0.2832705396389836,0.48795431703872,0.0237243870493498,0.0115012495703683,0.017779391578312,0.3488882283826586,0.4069722990528431,9.134120781371808e-05,1.0,0.5833268073661662,0.3569885557407399,0.2875214536167669,0.9487959001476386,0.0058740282821991,0.5433132996276611,0.02102332932239,0.0,0.8558281823133249,0.083239713361791,0.0256182747695214,0.256662902595215,0.1981251913543422,0.04235495654717,0.0348148993396503,0.4879708749219638,0.1170773946070202,O=C1N=C(c2ccccc2)C2C(=O)NC(c3ccccc3)=C12,3,1.6639041819999998,O=C1N=C(c2ccccc2)C2C(=O)NC(c3ccccc3)=C12
10270,0.5760100764069895,0.7264588902805015,0.0495734278192363,0.2846808074920225,0.3658649136885566,0.0244962839219488,0.0062253867107904,0.0300069963975663,0.3468365280688116,0.4130489135470726,0.0279555612722805,1.0,0.6504507444933588,0.3616007217019321,0.1282055047103861,0.971303199052009,0.0119220905913562,0.5840964519284876,0.0449776404877785,0.0286317194552897,0.8556555505969456,0.0,0.0346094488776974,0.0469841897139952,0.0140064392381388,0.0,0.0348385714332378,0.4879526908108292,0.3672320203171609,N=C(N)NCCC[C@H](N)C(=O)O,3,1.161876877,N=C(N)NCCCC(N)C(=O)O
2764,0.9974358002915424,0.9368829793139588,0.0131435697460361,0.1126451951072291,0.5244972807592632,0.1096233659897941,0.1358737363492863,0.0181966705395549,0.3490334854171023,0.4920799439396258,0.0274323351245656,1.0,0.8439114414172868,0.356930571550934,0.3378888613942281,0.8450951642087886,0.0558709012881204,0.5293597563771173,0.0220685691708122,0.0551706017672559,0.9975383219662254,0.0413836558579024,0.0828548884840778,0.0952757630793994,0.0951006615459429,0.036248301157892,0.204001797034916,0.4130334295359008,0.0929575937780625,CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nc(C(F)(F)F)c(Cl)s1,2,2.9598094510000004,CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nc(C(F)(F)F)c(Cl)s1
8341,0.5740443006513509,0.7088378407250195,0.0092915536728755,0.2748419045612445,0.4600774141707674,0.0126340903972739,0.0074927984159391,0.0367047201832398,0.3524254231295927,0.2546286113060342,0.1167534800811477,1.0,0.4351673089113492,0.3607531438556965,0.0900733411718175,0.9672448610888712,0.0,0.5441242790127814,0.0084301646881341,0.0858951583658691,0.7118983283065271,0.0,0.0130303437947634,0.1108643067171259,0.0036267719411177,0.0,0.0347353309785038,0.4883121486899366,0.0688130167669894,CCCCC(CC)CN(CCO)CC(CC)CCCC,2,1.764548959,CCCCC(CC)CN(CCO)CC(CC)CCCC
11323,0.5746903701816104,0.7674185015188012,0.0345097883964449,0.2286802603116899,0.4280292357300884,0.0244962839219488,0.2092161515398171,0.0168447402928187,0.3488876848825253,0.3931815240335576,9.134120781371808e-05,1.0,0.768355846893829,0.3568485794809373,0.353633910339204,0.9478019494513358,0.0,0.5381851179313868,0.0313105008889926,0.024880933399369,0.8556472310172701,0.0331360076616873,0.0352385955250267,0.0933149577029018,0.1981251913543422,0.0078539602728708,0.5909052758031614,0.48801258331968,0.1386336363741894,N=C1C=C(Br)C(=O)c2c(N)cc(Br)c(O)c21,2,2.158837242,N=C1C=C(Br)C(=O)c2c(N)cc(Br)c(O)c21
11980,0.5959663988447044,0.742707793954654,0.0568974049367564,0.2608517945923136,0.4384104448979009,0.0614839660782777,0.0062654204986964,0.0616355895940902,0.3473159635536288,0.4221790839881274,0.0363019469481683,1.0,0.7290057915925833,0.3616209081662907,0.1940215561716718,0.9712551541255068,0.0367791296141722,0.5180036861248555,0.0516226360877139,0.0,0.8556594166853335,0.0610939498937149,0.0565190667825747,0.0524992759859327,0.0835286088292904,0.0262819120476826,0.0348135067035201,0.4879979497936999,0.294170455402398,NC(=O)c1ncn(C2OC(CO)C(O)C2O)n1,2,1.822500765,NC(=O)c1ncn(C2OC(CO)C(O)C2O)n1
2602,0.5956429607832525,0.9378597369426044,0.029474059264831,0.02440904245888,0.4231843579898587,0.0446073741458779,0.1391437906148688,0.0237285340287586,0.3516284800478015,0.4595289903818425,0.0392299020244409,0.8588169041880886,0.7665024871475483,0.3634894973643305,0.1853614982243851,0.8419627399096571,0.0067472271147498,0.4131785209995158,0.0393527415096711,0.0302896683678868,0.8558182387070704,0.0125062767852494,0.0527769802577555,0.0197163166511057,0.0072535438822354,0.0075844549636417,0.1745771087399765,0.4879692662672804,0.1559517850324232,CCOP(=O)(OCC)SCc1nnc(C)o1,0,4.897,CCOP(=O)(OCC)SCc1nnc(C)o1
5685,0.4422957911784633,0.7539337433380178,0.0104119242265286,0.2996692318629107,0.4036143672463086,0.0235816948864559,0.0660246325707069,0.0055501518280409,0.3473645185385062,0.4672879504226288,9.134120781371808e-05,1.0,0.6037008148187956,0.3559627648671499,0.3094311245412522,0.943746875512174,0.0053882380972159,0.4583780398125524,0.0094466694204486,0.0743147165182908,0.8566101883472562,0.0220989586662641,0.017922105407786,0.1438053143118113,0.0456588129002588,0.0112819549522427,0.2040017842597571,0.4879543573980843,0.0,O=C(Cl)Oc1cccc2ccccc12,2,1.908648992,O=C(Cl)Oc1cccc2ccccc12
2424,0.4457237561281428,0.7503284973733686,0.2193432174033532,0.2577773458844185,0.7026732685982766,0.4293889174076867,0.0077778173051703,0.3724994076530853,0.35244567127731,0.4273100105580175,0.3172558090907987,1.0,0.5919460508121885,0.3613451439500211,0.1639551891873504,0.9696957411792224,0.2592528550543228,0.518153068509849,0.1990086384942798,0.0,0.8561415296262164,0.1150442382709172,0.2197876151474372,0.3856166613437169,0.0,0.0399014417482567,0.0350752999487946,0.4880999831344494,0.0,OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@@H]8[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O,2,2.356020883,OCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC1C(O)C2O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O
9524,0.57405442833189,0.7400071199444611,0.0257606049209208,0.1172690050482806,0.4896705589041971,0.0588828911346929,0.1356451872010602,0.0554302037803783,0.348916430664732,0.4210705498745122,0.0277120120694025,1.0,0.6409101604157511,0.3574501573729864,0.1965718554502881,0.849392773774503,0.0059250464290919,0.3785904993852338,0.0324599055333057,0.0537990565294276,0.856630113473923,0.0299818129147737,0.0452981150789287,0.1579973458557683,0.0408055454428698,0.0475877521366816,0.1745016991894582,0.4879065799333063,0.0602402853740209,CCOC(=O)CC(=O)N1CCSC1COc1ccccc1OC,2,1.928668481,CCOC(=O)CC(=O)N1CCSC1COc1ccccc1OC
9681,0.5959059975571266,0.7692282134639317,0.0241176587026663,0.3166905666450004,0.3917479325186435,0.0111906166149052,0.0103668369097782,0.0151623148752094,0.3490600439637498,0.468742498566558,0.0205244918101572,1.0,0.6876710365231548,0.3576660689686982,0.2203948455505126,0.9522127931089144,0.0,0.4446476745031162,0.0218817909161114,0.0308318529378149,0.8572832752683551,0.0457145389613169,0.0328343364443566,,0.088255949006193,0.0126552528925477,0.0348579087869242,0.486900380117216,0.2938902835393949,Cc1nn(C)c(=O)c2noc(C)c12,2,2.2532871080000003,Cc1nn(C)c(=O)c2noc(C)c12
719,0.3463035831903021,0.7474035044451066,0.0,0.2809518705783345,0.2406707098182033,0.0,0.0664158775552956,6.257541731269304e-05,0.3519819647071802,0.3613975492753222,9.134120781371808e-05,1.0,0.3578440242395344,0.3607481533673522,0.6276655554673649,0.96531482554203,0.0,0.7003142054106417,0.0,0.0,0.5977915933874264,0.0,0.0220978686736236,,0.0145070877644708,0.0,0.2040326220080365,0.7908624820320864,0.0,ClC(Cl)=C(Cl)Cl,2,1.71289804,ClC(Cl)=C(Cl)Cl
5588,0.4403888331902792,0.9378591748724328,0.00730814149132,0.0157537157868079,0.3961746644411679,0.0223844605761725,0.143706655377123,0.0197440351815832,0.3516030607610814,0.3783210948473953,0.0307410671113289,0.9027511117385472,0.6704847027213289,0.3598379952838199,0.1844310224313755,0.8234948954486446,0.0056513233957859,0.5308259114775014,0.0398556060415581,0.0,0.8535564555537868,0.0,0.0388278076632723,0.0132441881906793,,0.0,0.1749165816997059,0.4882730930268131,0.0,CCOP(=S)(OCC)SC=C(C)SC,0,5.037262312,CCOP(=S)(OCC)SC=C(C)SC
5008,0.5760003097730741,0.935656128871229,0.0038480571666105,0.253631419893893,0.4079960202087249,0.011091493833384,0.0660266310470137,0.0665178178915821,0.3525855028058573,0.4046643805058252,9.134120781371808e-05,1.0,0.6063124569414841,0.3599843134225047,0.1610304719951317,0.96309212597897,0.0,0.5591061601089611,0.0034913166071011,0.024215163854356,0.7131284751830312,0.0566450608613104,0.0362190530196133,,,0.0299687000858698,0.2040017834319696,0.5353721003720076,0.4102537975855629,Cl/C=C/C[N+]12CN3CN(CN(C3)C1)C2,1,2.634896248,ClC=CC[N+]12CN3CN(CN(C3)C1)C2
1788,0.5735984347008627,0.7521547301214021,0.0157247768166432,0.2830651496102794,0.4571905117651303,0.035158504085343,0.0107094087940315,0.0328225726920157,0.3524255209110056,0.4181155575779934,0.0484803835295788,1.0,0.5481273548744848,0.3574371790810043,0.1539072403705508,0.9508591086552008,0.0,0.3831639362641865,0.0142669851475368,0.0286317194552897,0.8540664051751146,0.0246018744816055,0.0270278891109481,0.1393376091492612,0.0479013483916122,0.0089383658939917,0.0347734299098737,0.4881862429440516,0.0659865676926399,CCCCNCC1COc2cccc(OCC)c2O1,1,2.882244758,CCCCNCC1COc2cccc(OCC)c2O1
5578,0.5755030632147997,0.7539443489354518,0.0096557730754765,0.1184676716657951,0.4292357402208575,0.0,0.135645182606287,0.0177179472771652,0.6251819742688345,0.3378362806594088,9.134120781371808e-05,1.0,0.5772964697071787,0.3559567026284099,0.253659233159094,0.8493948783965056,0.0,0.5412334109549759,0.0178480989924749,0.0736116930162504,0.7164366991797078,0.0272792281255062,0.0202178317407687,0.167353080529782,0.0456588129002588,0.0261837968210924,0.174501696449388,0.5353030039863367,0.1592966939221322,c1ccc2c(NC3=NCCS3)cccc2c1,1,3.659573951,c1ccc2c(NC3=NCCS3)cccc2c1
5854,0.5732478761273809,0.7462272845404109,0.0311249232961855,0.3332422503269284,0.4128398894911629,0.0471633897729119,0.011123986401697,0.0265055141974393,0.34884708007003,0.4299929847890983,9.134120781371808e-05,1.0,0.6435520886604383,0.3570637991615687,0.2160558148693118,0.9491499883418268,0.0118500928581839,0.4091380628167845,0.0282394353549684,0.024880933399369,0.8568349948960686,0.0128886858791925,0.0297780955570765,0.1045351510546594,0.0654095241471157,0.0052359735152472,0.0348592154173828,0.487858684526633,0.0739289879693716,COC(=O)c1ccc(C(=O)OC)c(N)c1,2,1.881073166,COC(=O)c1ccc(C(=O)OC)c(N)c1
8952,0.5749597550179122,0.728154411206348,0.0220629862032106,0.3219240017620476,0.3502531781879475,0.0354438884111308,0.0091123936309498,0.025537771182923,0.3413495148662273,0.4124193475447362,0.0103079165089854,1.0,0.6527743873413437,0.3588629356688587,0.1952664794824986,0.9578428852565009,0.0059250464290919,0.4166594157864461,0.020017600258616,0.0243809785274503,0.8565863923275551,0.0,0.0243135446619632,0.0215423486219559,0.0145070877644708,0.0,0.0348439104532737,0.4879120876500188,0.1093269059770842,C=C(C)C(=O)OCCN=C=O,2,2.024626207,C=C(C)C(=O)OCCN=C=O
4444,0.5742467868047585,0.7443740229698721,0.0295967853678813,0.0952526458277782,0.5268273912034719,0.0474487740986997,0.1390728843356944,0.0239484938913783,0.3488766958426163,0.4024495626510875,0.0145387629168595,1.0,0.6957688817111589,0.3574484959257558,0.3249016886260813,0.8349797468809018,0.0,0.5373670132836573,0.0450279269409672,0.1491575500763369,0.8562024693260403,0.069088644156349,0.0518854690537641,0.2774283446158705,0.0735662340726225,0.033449579825485,0.1753677704313632,0.4879701371664103,0.0988353505769202,O=C1C=CC(=O)N1c1ccc(SSc2ccc(N3C(=O)C=CC3=O)cc2)cc1,3,1.73608827,O=C1C=CC(=O)N1c1ccc(SSc2ccc(N3C(=O)C=CC3=O)cc2)cc1
9435,0.4434239131726809,0.7404078504082192,0.0489558383974346,0.3118931449838105,0.6006332279723713,0.1177657822693858,0.0114821790866516,0.0509148936453098,0.3415545392961233,0.434983674653512,0.0292568759261472,1.0,0.5584263354359745,0.3572050035160845,0.2282828795936185,0.9497636164300052,0.0237001857163678,0.3794121044471258,0.0444173057236759,0.1093412937906744,0.8576652813038299,0.0332608880590426,0.0634509288400846,0.3979116060645623,0.1195298806665146,0.0173279363892382,0.0349058849933063,0.4878635044128601,0.0,C=CC(=O)OCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCOC(=O)C=C)cc3)c(C)c2)cc1,2,2.330336308,C=CC(=O)OCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCOC(=O)C=C)cc3)c(C)c2)cc1
11947,0.6023637560315425,0.9398592815515916,0.0325936776262396,0.0331981087960383,0.4114243630592054,0.0320905086442613,0.1358648957307813,0.0274230795519159,0.3457302641040927,0.5155734527330406,9.134120781371808e-05,1.0,0.7591006000269288,0.3574271895953604,0.215612724147826,0.8476076136392602,0.0102277656039278,0.4637754139272583,0.032582029776764,0.0865446392749989,0.8550296477206684,0.0094099417609976,0.0436149736080659,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.1745521696171241,0.4879630453047529,0.2492515360857137,CN(C)c1ccc(N=NS(=O)(=O)O)cc1,1,3.582178932,CN(C)c1ccc(N=NS(=O)(=O)O)cc1
1257,0.4424807262606711,0.7553860383920695,0.0260258516597715,0.3245351898031065,0.4998242747546703,0.0462296961704186,0.0118122508607567,0.019454453114988,0.3488421100037182,0.4570383697710541,0.0103079165089854,1.0,0.550980790520449,0.3566002882556321,0.2495537344233669,0.9466060800180432,0.0059250464290919,0.3735842082140433,0.023613081661608,0.0774165134533735,0.8567081986846221,0.0317039393997458,0.0318590154774329,0.2671709956396678,0.0999397851447833,0.0154236373903475,0.0348539756161853,0.487898388260278,0.0,CCOC(=O)COc1ccc2c(=O)cc(-c3ccccc3)oc2c1,3,1.6359285369999998,CCOC(=O)COc1ccc2c(=O)cc(-c3ccccc3)oc2c1
12013,0.5815751745738498,0.7502755519961783,0.0170787228567469,0.3293211180275593,0.4156240379300383,0.012180793724421,0.0116809509829571,0.0050394769050991,0.3473815351717225,0.4257084603182311,9.134120781371808e-05,1.0,0.5924837651085177,0.3566890042415159,0.2690763403841574,0.9473422881075136,0.0,0.524548515531531,0.0154954113611465,0.0265388823119662,0.9952009631361864,0.0136396140627531,0.0181094214689332,0.1471574503439097,0.0345428495674741,0.0130272794573251,0.0349586133880184,0.4852884367695699,0.0843884607498099,O=[N+]([O-])c1ccccc1-c1ccccc1,2,2.209403844,O=[N+]([O-])c1ccccc1-c1ccccc1
4958,0.5756547810486363,0.728878376359747,0.0061758942180169,0.1140484180468851,0.4019438846188632,0.0,0.1358735336763912,0.0312713404665712,0.3548477918005064,0.3131043369187169,0.0095658209163945,1.0,0.5740753193163894,0.3585681121973985,0.202889897724309,0.8450317624825986,0.0,0.4729919469846403,0.01574684362709,0.1094316260878255,0.7179177448429201,0.0188507852378826,0.0204215005768221,0.081525232021895,0.0048356959214902,0.0225048475664275,0.1745125483164611,0.5352770840894193,0.1850908316113695,CN1CCCN=C1/C=C/c1cccs1,1,3.084079778,CN1CCCN=C1C=Cc1cccs1
1693,0.440685389625888,0.705526916190718,0.00730814149132,0.2753883366534928,0.4490239469099342,0.023439002723562,0.0074785800005676,0.0202870554552365,0.3524254231292278,0.3287956873800492,0.1167534800811477,1.0,0.4277342944297492,0.3607711898542426,0.0932744157184191,0.967266305570221,0.0,0.5108189421671059,0.0066306280418814,0.0,0.8537431892906364,0.0,0.0133193845352709,0.0897730053364126,0.0024178479607451,0.0,0.0347834767027388,0.4882009817518017,0.0,CCCCC(CC)COCOCC(CC)CCCC,3,1.639373975,CCCCC(CC)COCOCC(CC)CCCC
1894,0.4422713138420238,0.7256327464941034,0.0104119242265286,0.2669107331075841,0.3566966470951285,0.0235816948864559,0.0076287332964429,0.0122672651412479,0.3473428141085446,0.3916359070570481,0.0674293429467405,1.0,0.4885847442194082,0.3603833204948041,0.1268238219964547,0.9653461869401028,0.0,0.4118739417729145,0.0094466694204486,0.0302896683678868,0.8565461645655678,0.0125062767852494,0.0121728106138204,0.064841172515822,0.0239506741958061,0.0181379443109865,0.0348392933576539,0.4879543746891052,0.0,CC(=O)OC1CCCCC1C,2,1.754259943,CC(=O)OC1CCCCC1C
8815,0.5749774463608126,0.7106917337773564,0.010206061085928,0.2711289849541888,0.2985561108916494,0.0,0.1355728117905085,0.0101390340728975,0.3527269728762421,0.3296786220254472,0.0085801761209257,1.0,0.6731366453016034,0.3610690871213821,0.2433179220573062,0.8507840144819406,0.0,0.5235560451051473,0.0231964224780445,0.1064963930297361,0.7153373099123359,0.0063445084526332,0.0189608733930832,0.0329918196889288,,0.0041887788121977,0.1744982617284275,0.5353627474467079,0.3111760708331313,SCc1cnccn1,2,1.870555369,SCc1cnccn1
8207,0.4428137739722655,0.9378591854120734,0.0177200657178487,0.0307410304240894,0.3964136346762675,0.0448711045117825,0.1357304856820164,0.0193641792178506,0.351567034352175,0.5700129132379743,0.0103079165089854,0.8344451895249523,0.788379407873348,0.3607258308683828,0.2447925513268249,0.8698221371053391,0.007764696462892,0.4680228822468374,0.0196009410750525,0.0257235867297421,0.8550530244267355,0.0,0.0497640902806098,0.0147543903051721,,0.0,0.2040224615302824,0.4881070939594849,0.0,CCOP(=O)(OC=C(Cl)Cl)OCCCl,0,4.75354476,CCOP(=O)(OC=C(Cl)Cl)OCCCl
13061,0.5741207946046225,0.9363608790070168,0.1178645658069241,0.2517926607439736,0.5843017977118538,0.1471788317527164,0.007464808888937,0.161439517715448,0.3490340058481665,0.3915252715751773,0.154418366566549,1.0,0.6427540649372873,0.3607165109015691,0.1408195167444572,0.9669817390062662,0.0964291980147069,0.5188877719162757,0.1069377345952837,0.0836950248833439,0.8557330382462089,0.0527084509564428,0.1044459463063226,0.154483235354126,0.3646017411931765,0.0216192337443508,0.0348652874061905,0.4879831844258266,0.1464394885067282,CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](N)C[C@H]2NC(=O)[C@@H](O)CN)OC[C@]1(C)O,3,2.056606838,CNC1C(O)C(OC2C(NC(=O)C(O)CN)CC(N)C(OC3OC(CN)C(O)C(O)C3O)C2O)OCC1(C)O
3316,0.1409226026915608,0.7131706069158252,0.0,0.3223674312623835,0.3888966969920191,0.0,0.0113591152611799,6.257541731269304e-05,0.6190747963040955,0.2950672135179571,0.0095658209163945,1.0,0.3892328517010441,0.3570423622783769,0.227446622747837,0.9490481416156404,0.0,0.5964095665238888,0.0,0.0,0.5762151436462796,0.0126890169052664,0.0,0.1245781526380217,0.0072535438822354,0.0139625960406593,0.0028094162609316,0.7854867823520235,0.0,c1ccc(Cc2ccccc2)cc1,2,1.87374416,c1ccc(Cc2ccccc2)cc1
1347,0.4427614048308741,0.9423466337159286,0.0135157069617371,0.0308212041294668,0.4571747978850784,0.0208265225705754,0.1359644654300826,0.0085720004606992,0.3468555101229413,0.4120829769470237,0.0145387629168595,1.0,0.741442772630172,0.3574639240327943,0.3972546710056353,0.8450162325569085,0.0097643157379881,0.5290929100243228,0.0152727142113108,0.0219728006738215,0.8550212443479955,0.028083028083028,0.0424536975676565,0.1662442973328504,0.0705467826163804,0.0105804675147421,0.2040281816423015,0.4879909836895527,0.0,O=S(=O)(c1ccc(Cl)cc1)c1cc(Cl)c(Cl)cc1Cl,3,1.674782231,O=S(=O)(c1ccc(Cl)cc1)c1cc(Cl)c(Cl)cc1Cl
9170,0.5735234356974048,0.9400741537489848,0.0286901957679288,0.0327122579665405,0.3403608046865115,0.0430381131334434,0.1358572813666694,0.0145434800792156,0.346836962639268,0.5197994472019024,0.0103079165089854,1.0,0.8051811140057835,0.3592254746242997,0.2539765986718522,0.8477101417713743,0.0160911470985955,0.494660986855201,0.0290404267164741,0.0265811120099755,0.8558750508857856,0.0207210778369684,0.0374935884605146,0.0258174941318504,0.0072535438822354,0.0078539602728708,0.1745510295533652,0.4879060422615219,0.1223395091501017,CC1=CC(=O)NS(=O)(=O)O1,3,1.341608912,CC1=CC(=O)NS(=O)(=O)O1
5142,0.4413979854442402,0.7307220306476783,0.0067578534808685,0.2780327235554096,0.357201045589362,0.0118621935246749,0.0100330127123008,0.0059087712177403,0.3472886872864328,0.3155257207968267,0.0394734512273189,1.0,0.460981492267459,0.3581704872178068,0.1594635129772204,0.9544975562793142,0.0,0.5256449795042056,0.0061313553995079,0.0280895348853616,0.8556416728619887,0.0154168328399009,0.0058237091631635,0.0912074114891395,0.0426752498792811,0.0090689721554932,0.0348050371429947,0.4880212001128973,0.0,C=C(C)[C@H]1CC=C(C)C(=O)C1,2,1.962,C=C(C)C1CC=C(C)C(=O)C1
11293,0.5769658949595289,0.7285736822042294,0.0198301629090045,0.3424639881733698,0.3154004750684419,0.0235816948864559,0.0090233007042241,0.0127756549743119,0.3253069957239216,0.4383339072183619,0.0103079165089854,1.0,0.653662099173727,0.3588713353641096,0.2081525691523136,0.958131317610254,0.0059250464290919,0.4150085151350341,0.0179917745730141,0.0,0.8565236324978865,0.0,0.017686301270975,0.0277427029091172,0.0145070877644708,0.0,0.0348392631674065,0.4879543335666921,0.1176854275479476,C=C(C#N)C(=O)OCC,3,1.342544177,C=C(C#N)C(=O)OCC
2713,0.5769671985977716,0.9379388634155804,0.0234842336546645,0.2565385773443493,0.5260478172941981,0.0353011962482369,0.0112140092990107,0.0060968568336358,0.3253566851880889,0.4089905887722548,0.0499645747147606,1.0,0.5344490638978188,0.3572319494095238,0.2131574496029187,0.9499383876620534,0.0060587090966886,0.4115114603026133,0.0213070885939548,0.024338748829441,0.8565730977288876,0.1456307286779898,0.0252469255012745,0.2428193706721668,0.1102021534088252,0.1656443666950513,0.0348413830399805,0.4879393805277713,0.0389094473220833,CC(C)=CC1C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C,1,3.072145809,CC(C)=CC1C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C
2393,0.4425735075130086,0.725889361777988,0.0295334428630812,0.2618335889618308,0.5840304249889557,0.0489925678438977,0.0092007860869616,0.0224553625521826,0.3468281023860779,0.3969339641767141,0.2858099236504218,1.0,0.4382598425094776,0.3591162002483551,0.1107966240706936,0.9591912955755316,0.0118500928581839,0.5795569698045727,0.02679549577055,0.0561790697707233,0.8558330249623594,0.0,0.0224766881212521,0.2468284174491636,0.0124525101288137,0.0,0.0348565823236191,0.4878636938192685,0.0,CCCCC/C=C\CCC(CCCCCCCC(=O)O)C(CCCCCCCC)CCCCCCCCC(=O)O,3,2.053029246,CCCCCC=CCCC(CCCCCCCC(=O)O)C(CCCCCCCC)CCCCCCCCC(=O)O
1239,0.5772273860064281,0.7173502542456268,0.01821097013005,0.3597667198738527,0.2761059578687784,0.0111906166149052,0.0081751972969106,0.0052753691615886,0.3490604515200389,0.4438005624907255,0.0103079165089854,1.0,0.6952559932403728,0.359694473066751,0.2064596892610525,0.9617576871650364,0.0,0.4351826693040851,0.0165226917620013,0.0265388823119662,0.8560378352447515,0.0103605389184842,0.0187433443905133,0.0258174941318504,0.0072535438822354,0.0090307184671648,0.0348600997280676,0.4868952019288198,0.1744347733599177,Cc1cc(=O)[nH]o1,2,1.502985857,Cc1cc(=O)[nH]o1
558,0.6024085893347644,0.7398390810395629,0.0237415625804152,0.2703394071486673,0.3991560167706515,0.011719501361781,0.1358645082336129,0.012417849357084,0.3473341899488762,0.3496660277768613,0.0097486974477096,1.0,0.69766370607369,0.3572605728024682,0.2237354790062702,0.845326762948874,0.0,0.3754951222479852,0.0330669348610836,0.024338748829441,0.8535892693746746,0.0103605389184842,0.0306305617741843,0.0766507481008324,0.0160333704833553,0.0060459814369954,0.1745121566243463,0.4882211616106994,0.2514742030387151,COc1ccccc1CN=NC(N)=S,3,1.4176252880000002,COc1ccccc1CN=NC(N)=S
12591,0.5766555819941905,0.7555569228323915,0.0423405055523664,0.2746166924639778,0.5451461584073254,0.0462296961704186,0.0113133516859079,0.0624105102889669,0.3491042240162704,0.4167673981420774,0.0190403006249754,1.0,0.6292959411491849,0.3568686643864897,0.1982245683154931,0.9483043967801552,0.0,0.3763017847435185,0.0384152583466532,0.1668293161583937,0.8558474412285949,0.048756754205913,0.0594443024551302,0.242172902360703,0.1179061694901341,0.0255799234475997,0.0348246771561839,0.487962929488327,0.2082423548870125,COc1cc2nc(N3CCC(CN(C)C(=O)c4ccco4)CC3)nc(N)c2cc1OC,2,2.628888337,COc1cc2nc(N3CCC(CN(C)C(=O)c4ccco4)CC3)nc(N)c2cc1OC
11152,0.5911534915065724,0.7051648624266265,0.0317702250638373,0.3377236915136061,0.3150451225809177,0.0,0.0040082588875858,0.0183580028414777,0.325079091260495,0.3533515083497126,9.134120781371808e-05,1.0,0.7225831740875098,0.3631625088404031,0.255928553548206,0.98079392493965,0.0,0.5098513074831633,0.0288249133456654,0.0,0.8586004740633004,0.0,0.0302456569004795,,,0.0,0.0349000425105672,0.4858769679747917,0.5133052182612002,N#CCN(CC#N)N=O,1,2.881594676,N#CCN(CC#N)N=O
8853,0.5770333564154935,0.9374222928171408,0.0676141649676359,0.0312694566762151,0.4929891657324365,0.0719684633773161,0.135745640044409,0.0590312683402278,0.3487736555737697,0.5312353003069806,0.0364949461682194,0.7868691162700172,0.7702658926356782,0.359867198469655,0.216793291865269,0.8696084879026121,0.0438291311811368,0.4871378799221929,0.0648695246134228,0.0258894014028364,0.8557054253581728,0.0782781376696353,0.0758725810825202,0.1245488290840239,0.1196864569740547,0.0481263383463209,0.1650846315742337,0.4879599030297012,0.2281608135742229,O=c1[nH]cnc2c1ncn2C1CC(COP(=O)(O)O)C(O)C1O,3,1.539328795,O=c1[nH]cnc2c1ncn2C1CC(COP(=O)(O)O)C(O)C1O
6722,0.5815864986807247,0.73171074617176,0.0456580692412755,0.3458939039389528,0.4735697674076594,0.0359051807737709,0.0111539497761824,0.0169824361421319,0.3468505762168885,0.4251203591268789,9.134120781371808e-05,1.0,0.6805857013196863,0.3572366689354566,0.2674136898265735,0.9500319612426256,0.0166135706062925,0.524368784167353,0.0414252617589482,0.1266361956821836,0.9952015493015396,0.0178692863645086,0.0420825336463045,0.1998257649020925,0.0566308344546327,0.012091962873991,0.0349611533270022,0.4852861263696369,0.1714527187724703,NC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1,2,2.015748765,NC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1
7119,0.5732548817923269,0.7131762936582737,0.0170589283239969,0.3549148302114349,0.2680811909648863,0.0118621935246749,0.0094288703154643,0.006034055035829,0.3473178875083198,0.3565946242993394,0.0205244918101572,1.0,0.5811395614472971,0.3585784344500813,0.1366835041471545,0.9565202817157143,0.0,0.5585715507211961,0.0154774519135791,0.0265811120099755,0.8556410142755871,0.0,0.0111431844661762,0.0258174941318504,0.0072535438822354,0.0,0.0348051399329602,0.4880207813490836,0.1498212544997787,CC(C)=CC(N)=O,2,1.444646275,CC(C)=CC(N)=O
3633,0.4415966411317946,0.7308085715695197,0.0135157069617371,0.2987438358852684,0.3725370403976996,0.0237243870493498,0.0660651397155097,0.0106615570069781,0.3468504999114164,0.3770967161852974,9.134120781371808e-05,1.0,0.6819447711684015,0.3570927096311121,0.3672410260734979,0.9492181592963694,0.0104071145654529,0.5534182839850184,0.0122627107990158,0.048677497658882,0.8558157023028706,0.0084593446035109,0.0226842086366776,0.1109708116364688,0.0349164124699611,0.0060459814369954,0.2040105724785832,0.4879715164030931,0.0,O=C(Cl)c1ccc(C(=O)Cl)cc1,2,1.909607371,O=C(Cl)c1ccc(C(=O)Cl)cc1
8490,0.5815801424590503,0.7462096517336578,0.0341376511807438,0.2967162458428325,0.3873855475169429,0.024042987249096,0.0660272133741219,0.0110109565236155,0.3468508862472571,0.4453016017215279,9.134120781371808e-05,1.0,0.801937556132309,0.3572413166831042,0.303544251748375,0.9499129564965472,0.0107501891116248,0.525020096758376,0.0309728632747256,0.0508776311414073,0.9952010131065244,0.0128886858791925,0.0352354827698018,0.0912074114891395,0.0426752498792811,0.0052359735152472,0.204001783613024,0.4852873062891827,0.1789344812096077,NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1,2,1.892356669,NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
3803,0.5741678594280331,0.7521193369604582,0.0115837605653318,0.2288433246397959,0.4465339412828915,0.0,0.209216227706495,0.0182478135485825,0.3543524216076547,0.3303513238708822,0.0660363566379191,1.0,0.5709848165826688,0.3572423326259683,0.1969235235879203,0.9494059130087064,0.0,0.5399000196956119,0.0105098687164382,0.0941974282087955,0.7120561343379626,0.0232857970840848,0.0246531253921029,0.1537007271906841,0.0596824975372054,0.0267488403502136,0.5909052762910413,0.5355518417217049,0.1356675204011506,CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1,3,1.797193651,CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1
8177,0.4394292788067877,0.7701157017987548,0.008008867950672,0.2844009203072681,0.3738548572876559,0.0126340903972739,0.0662193271634443,0.0052246875684245,0.3541762894960891,0.4010846080611858,9.134120781371808e-05,1.0,0.6290768411273027,0.3574466131162358,0.5266212062007363,0.9502436026140858,0.0,0.6393784305019292,0.0072663924857671,0.0,0.7122317883752618,0.0195360195360195,0.0347310036455688,,0.1323839235092896,0.0034008645583099,0.2040369787564006,0.4883122269277912,0.0,Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,1,3.325062589,Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
12872,0.5770280097845879,0.7620882800217282,0.0449415071557235,0.1191606763170217,0.4693267548525237,0.0496217725536028,0.1356643293714201,0.0667942991117758,0.3524455483551365,0.405156902395794,0.043718187210009,1.0,0.7520535060966124,0.3599498894084382,0.2208399592871515,0.8490152646278023,0.0243578522668196,0.5022697073355988,0.0498626102261094,0.0,0.8534808932706892,0.0765261500378543,0.0586733950621314,0.0850178556683512,0.1196864569740547,0.0329480550120589,0.1745026096680274,0.4882020231503372,0.2637381236576217,CSc1ncnc2c1ncn2C1OC(CO)C(O)C1O,1,3.14427442,CSc1ncnc2c1ncn2C1OC(CO)C(O)C1O
4807,0.3455329212422995,0.7534193360977055,0.0,0.2894071081343763,0.4473787151843378,0.0,0.0662540375742002,6.257541731269304e-05,0.3542811690462391,0.3568805844548074,9.134120781371808e-05,1.0,0.5593394369276623,0.3566961614641254,0.4635419297346828,0.947055567893792,0.0,0.6034147186495243,0.0,0.0,0.6017440502342566,0.0349435923730366,0.0350387249123883,0.1750854938566056,0.1438096049337313,0.0090689721554932,0.2040457700716689,0.7848426833322204,0.0,Clc1cc(-c2cc(Cl)c(Cl)c(Cl)c2)cc(Cl)c1Cl,2,1.928976291,Clc1cc(-c2cc(Cl)c(Cl)c(Cl)c2)cc(Cl)c1Cl
2630,0.576104924509478,0.9352066916230192,0.0178705041667491,0.1174083386898827,0.4763330832770296,0.0238309007783555,0.1356753559563315,0.0526874806184331,0.3490675514207272,0.4922412578275076,0.0858602049747544,1.0,0.6076216290679679,0.3612131746341208,0.1359161516262896,0.8490024576281957,0.006048062309157,0.5421252244195347,0.0343887502020437,0.161945493736605,0.8568471815033685,0.0,0.0459801605689301,0.0196684514230847,,0.0,0.1745115347343311,0.4876757533401252,0.1781477643996593,CCCCN(CCCC)SN(C)C(=O)O/N=C/C(C)(C)SC,0,4.447,CCCCN(CCCC)SN(C)C(=O)ON=CC(C)(C)SC
3721,0.1457055765296138,0.7537273231390108,0.0,0.3228324915816334,0.3607578458841398,0.0,0.0125094337798629,6.257541731269304e-05,0.3548302623535325,0.3219027372341536,0.0103079165089854,1.0,0.3890450778570472,0.355853040020642,0.2301543206376923,0.9432311592121062,0.0,0.5560588865084117,0.0,0.0,0.6021567011053383,0.023850946298045,0.0,0.1307316038130467,0.0345428495674741,0.0112819549522427,0.0030939211257323,0.7835828036559898,0.0,Cc1cccc2ccccc12,2,1.888084827,Cc1cccc2ccccc12
11772,0.576400727748619,0.7439198611221027,0.0265286327916229,0.1188744072978436,0.4766334440156772,0.0235816948864559,0.1356457623153233,0.0234857872810496,0.3490393330082547,0.4669286921939407,0.0145387629168595,1.0,0.6820567915469911,0.3573619718480385,0.2650399483152257,0.8492515636352534,0.006048062309157,0.4245547790102943,0.0331567320989206,0.0428331020364347,0.8565221389517925,0.0428592405105779,0.0392691145113124,0.1597574913812669,0.0682988280251505,0.0222838928945261,0.1745016999650827,0.4879498770332143,0.1834868148513859,COC(=O)Nc1nc2cc(Sc3ccccc3)ccc2[nH]1,3,1.4761865159999998,COC(=O)Nc1nc2cc(Sc3ccccc3)ccc2[nH]1
5032,0.4437692991797251,0.958776556772814,0.1057186405114907,0.2338671674428435,0.6570025615886022,0.1953995027240152,0.0110360608939653,0.1335591752911283,0.3468509100893316,0.4530195748616631,0.2565030373906423,1.0,0.5494181198428003,0.3576573867378174,0.1643135169457893,0.9520038113149346,0.1062896670846416,0.5196903107683901,0.0959178175679315,0.0258894014028364,0.8564506891226464,0.117658254085138,0.0969158897286403,0.337565812658686,0.4327381934966556,0.0530339797259108,0.0349357932214868,0.4878636515764062,0.0,CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C,3,1.915369228,CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1
7493,0.5742610956169873,0.9389594510033096,0.0719016607612977,0.2469079556814096,0.5577244091345787,0.0987570325603943,0.0660276496424795,0.0806790584816069,0.3471426820035831,0.4326838779992208,0.0262783708670476,1.0,0.6813513249929889,0.3566123276704813,0.2439162903875383,0.9467767220138776,0.0749108221889605,0.5370788293027255,0.0652358973437976,0.072200950906099,0.8560090416687632,0.0593816990054017,0.0656266343484932,0.0934028889740911,0.5591783060265104,0.0182319258071759,0.2040017916021597,0.4879710466833709,0.0707504460374238,C=C1c2c(Cl)ccc(O)c2C(=O)C2=C(O)C3(O)C(=O)C(C(N)=O)=C(O)C(N(C)C)C3C(O)C12,2,2.377152002,C=C1c2c(Cl)ccc(O)c2C(=O)C2=C(O)C3(O)C(=O)C(C(N)=O)=C(O)C(N(C)C)C3C(O)C12
1862,0.5755157446709325,0.7398937736210806,0.0324313624576891,0.2848576552978199,0.4809763622775878,0.0371303743192227,0.0660274412772443,0.0286159140036156,0.3473363817902628,0.4237303994158293,0.0184810815636996,1.0,0.6676373917946027,0.3572465322143178,0.2475622743546783,0.9500470946218352,0.0178991235314652,0.5845674535843923,0.0294247588944163,0.0280895348853616,0.8556566213246128,0.0188507852378826,0.0365295880587181,0.1861343869013956,0.0705467826163804,0.0130272794573251,0.2040017870317205,0.4879405740189849,0.1146727844810244,O=C(O)C(Cc1ccccc1)N/C(O)=N/c1ccccc1Cl,1,3.026342563,O=C(O)C(Cc1ccccc1)NC(O)=Nc1ccccc1Cl
305,0.5744108586469177,0.7313010287613213,0.0301272788455828,0.2701661140164562,0.4656863035523007,0.0,0.1359038200671979,0.010398747349375,0.3468283144508604,0.3322905583548667,9.134120781371808e-05,1.0,0.6460458091367091,0.3566871574883058,0.2589135225484749,0.8452307908406848,0.0,0.5924407519152008,0.0503870260950772,0.0497618667987381,0.5918923554556443,0.0188198835219952,0.0357439815432109,0.2081613909594419,0.0505470073738692,0.012091962873991,0.1745210539467928,0.5355611173902799,0.2300745542351903,NC(=S)Nc1ccc(-c2ccc(NC(N)=S)cc2)cc1,1,3.179592002,NC(=S)Nc1ccc(-c2ccc(NC(N)=S)cc2)cc1
8086,0.5732469678598828,0.7148673976223818,0.0103010748431283,0.2980770456105581,0.2987700250050758,0.0,0.0660271583270001,6.257541731269304e-05,0.3545202965712822,0.3188366421252332,9.134120781371808e-05,1.0,0.6202473878658852,0.3574440087728461,0.2534732064903111,0.950915020031803,0.0,0.6262581122678574,0.0093460965140712,0.0468537340731906,0.578760147019098,0.0146520146520146,0.0116086939866258,0.0659836393778577,0.0072535438822354,0.0060459814369954,0.2040017814408451,0.535776580021639,0.136570067899091,Nc1cccc(Cl)c1,1,2.589888329,Nc1cccc(Cl)c1
1979,0.5744820452927761,0.7125879708455645,0.0198262040024545,0.2698787745824086,0.3854135866480576,0.0,0.1359037750612413,0.010398747349375,0.3472976019116009,0.3313353695648382,9.134120781371808e-05,1.0,0.6876710365231548,0.3574515926672265,0.2622486723333022,0.8452504436161382,0.0,0.614241811631502,0.041040929581006,0.024880933399369,0.5947617318659979,0.0063445084526332,0.030135467711368,0.0590543278675619,0.017271424783737,0.0069812980203296,0.1745210478957256,0.5356346629529332,0.270763193917657,NC(=S)NC(=S)Nc1ccccc1,1,2.926990317,NC(=S)NC(=S)Nc1ccccc1
1899,0.4424093791351662,0.9378591459987254,0.0213741364635087,0.0212425210882014,0.4083604659883871,0.0571583857507147,0.142906574502141,0.0328120493963403,0.3490842052682059,0.4393390765192004,0.0307410671113289,0.873556792661301,0.6685919421304761,0.3637329180843453,0.158973678466545,0.8269888453567723,0.01259383917302,0.412315305627037,0.0344426285447459,0.0,0.8565797777732247,0.0,0.0448967194372117,0.0194178696575953,,0.0,0.1748346613575496,0.4879147004112605,0.0,CCOC(=O)COP(=S)(OCC)OCC,2,2.408680822,CCOC(=O)COP(=S)(OCC)OCC
7644,0.440043950246338,0.7124983887677679,0.00365407074566,0.3541913599764969,0.3568115699228228,0.011719501361781,0.0111717892481814,0.0072497633910528,0.3523636428663026,0.3332026817932937,0.0103079165089854,1.0,0.4710602384416982,0.3570618677212147,0.1856911349071873,0.949116728060436,0.0,0.3750957831626211,0.0033153140209407,0.0,0.8535869943168573,0.0103605389184842,0.0062740443330727,0.0904101117817165,0.0048356959214902,0.0060459814369954,0.0347571616663695,0.4882213012292159,0.0,C/C=C\c1ccc(OC)cc1,1,2.994771597,CC=Cc1ccc(OC)cc1
12272,0.577123686453825,0.7603037474747817,0.0220233971377105,0.2804708745895252,0.4436859016914609,0.0,0.0078724977349212,0.0259016826218149,0.6349324565890836,0.4065683958916224,0.0565618769293382,1.0,0.5695146140322229,0.3599168985665861,0.1985746326593381,0.9639815494629836,0.0,0.4832034833697274,0.0199816813634812,0.0550633054280542,0.720002856138683,0.0718260211151527,0.0345897473483002,0.137155415172985,0.0538432400152696,0.0498207176858873,0.0177839454590168,0.5351094025247707,0.3829928033480962,c1nc(NC2CC2)c2ncn(CC3CC3)c2n1,1,3.156259449,c1nc(NC2CC2)c2ncn(CC3CC3)c2n1
1974,0.595690732385455,0.7462957600565727,0.0252697005087194,0.1127404978689409,0.4037502730757772,0.0,0.1358731168908317,0.0103709377474063,0.3526839732087343,0.3596363061938998,0.0103079165089854,1.0,0.6541878987835226,0.3570274893026226,0.2407342183242057,0.8451377337141931,0.0,0.5838921851801093,0.0330705267505971,0.024338748829441,0.734582633088381,0.0307945445301092,0.03224759931168,0.0776942151755383,0.0456588129002588,0.0193745940004756,0.1745125497549821,0.5276541637657975,0.3425952510218294,Cc1ccccc1-c1nnc(NN)s1,1,3.235263244,Cc1ccccc1-c1nnc(NN)s1
10829,0.5740780731590742,0.7623642145436483,0.0219956847918604,0.1126440230083582,0.4851295851340969,0.0235816948864559,0.1358737234156281,0.0243448967627124,0.3491472646093433,0.4285457135524606,0.0390971086973582,1.0,0.6174792010692662,0.3572735159757738,0.2100202869464317,0.8450208307457773,0.0,0.4143954627496616,0.0301000341229503,0.1072314926053003,0.8565252678000135,0.0541870744587015,0.0325122029862116,0.1874852169610993,0.0909266895295169,0.0570962416698309,0.1745125532969895,0.4879540729797913,0.1148632154501815,CCOC(=O)c1c(N)sc2c1CCN(Cc1ccccc1)C2,2,2.421090915,CCOC(=O)c1c(N)sc2c1CCN(Cc1ccccc1)C2
9966,0.4395845664584212,0.712325153969692,0.016017735901344,0.3110903514304898,0.4754562229062976,0.0252681807945478,0.0102074518920424,0.0237443960008886,0.3523951039128992,0.276928400555517,0.0978045206639859,1.0,0.4439570207137334,0.358284865818149,0.1271473359563684,0.9551209627580802,0.0,0.6042945938248958,0.0145327849715342,0.0,0.7111716623562846,0.0,0.0114157842356765,0.1594678681357468,0.0143816248715619,0.0,0.0347445718192666,0.4882608548801153,0.0,CC(C)=CCCC(C)=CCCC(=CCCC(C)=CCO)CO,3,1.486372882,CC(C)=CCCC(C)=CCCC(=CCCC(C)=CCO)CO
13063,0.6024098404229987,0.7519487355806591,0.0398107642669094,0.3309290629845073,0.4566491358845681,0.0481893687525454,0.0107022642588158,0.0297459258169474,0.3490180090622004,0.499510493646975,9.134120781371808e-05,1.0,0.7203543208094201,0.357423798387016,0.2526276852842725,0.951010676686776,0.006048062309157,0.2517630624066768,0.0361200409475404,0.0265388823119662,0.9951932081881344,0.0248942357850706,0.0513074998385647,0.1060145357426643,0.0274887336643547,0.0095583792495399,0.0348456758427674,0.487659855364893,0.2728641604086018,COC(=O)N=NC=C1C=[N+]([O-])c2ccccc2N1O,2,2.489255168,COC(=O)N=NC=C1C=[N+]([O-])c2ccccc2N1O
11129,0.5959003488716499,0.7649336187987914,0.0145885706367901,0.2635638973754147,0.4967847831628281,0.0,0.0119587911689043,0.0397889849328651,0.3545178418829282,0.3435306774413201,0.0454203295042605,1.0,0.5223070940848068,0.3564203411117537,0.2001547741884276,0.9460344408565644,0.0,0.4667746834958183,0.0132361128571685,0.264500531736668,0.7341666201151197,0.0777119903069081,0.0277635938736154,0.3016309790915481,0.1639683612857411,0.0464741107104648,0.0187962049593143,0.5275951222501548,0.227216565959557,CN1CC(c2ccnn2C)CC2c3cccc4[nH]cc(c34)CC21,1,2.8842471960000005,CN1CC(c2ccnn2C)CC2c3cccc4[nH]cc(c34)CC21
1875,0.5752362607797885,0.9354228420887166,0.0097864169916269,0.1183840220826759,0.5563566882214996,0.011091493833384,0.1356850505813714,0.0482547280737734,0.3524658694710768,0.3617593441860884,0.0444463932277839,1.0,0.5401187388815896,0.3572256082250171,0.2134193342572977,0.8491909994889785,0.0,0.5221061731932628,0.0270541118155205,0.0960899739959343,0.7177800388404492,0.0295685021049431,0.0349426079871476,0.3522969429862378,0.0869722963655188,0.0190732608943206,0.1745105960890881,0.5353204993186721,0.121334857441234,CC[N+](C)(CC)CCSC1=Nc2ccccc2N=C(c2ccc(Sc3ccccc3)cc2)C1,3,1.676436614,CC[N+](C)(CC)CCSC1=Nc2ccccc2N=C(c2ccc(Sc3ccccc3)cc2)C1
7928,0.5956304242877934,0.9378582474408312,0.0175142025772481,0.0157233584247151,0.4338669753514913,0.0223844605761725,0.1437071696648069,0.0300523975116769,0.351351849789874,0.3759059831347204,0.0431636047345338,0.9001594058131004,0.796373168336577,0.3622739334693063,0.2318113416739425,0.8234993930546718,0.0056513233957859,0.5260359603613205,0.0592589931933693,0.085174477922515,0.8535448140749339,0.0145902112202397,0.0588434221765958,0.0157027214329445,0.017271424783737,0.0257489022073329,0.1749170613129988,0.4882535847749265,0.1491770907959088,COP(=S)(OC)SCc1nnc(SC(C)C)s1,2,2.195,COP(=S)(OC)SCc1nnc(SC(C)C)s1
12164,0.5752726187095012,0.936588799499206,0.0197034778994041,0.2648212032273069,0.4904589820776863,0.0364649911756295,0.0118053243813253,0.0301176825572867,0.3490555534463364,0.3856138973786634,0.0773713700616424,1.0,0.5326599426024329,0.3566017824035979,0.1633990753234384,0.946856007307534,0.0,0.531560007192123,0.0178768341085828,0.1038903291241473,0.8557287306032817,0.0370977001842498,0.0253437915088502,0.1367210336392441,0.0835286088292904,0.0184829101527831,0.0348113670997716,0.4877201506166589,0.0569256871985928,CN1OCC(=Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O,2,2.501646601,CN1OCC(=Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O
11656,0.5770367792467945,0.720318230110265,0.0262713038658722,0.3430655844807423,0.4453446380575496,0.035158504085343,0.0084039103957884,0.0352136578227183,0.3415588756436764,0.4497226392541408,9.134120781371808e-05,1.0,0.6533954572962782,0.3596972353714434,0.1988123696685884,0.9620101324739416,0.0,0.4176537776296829,0.0238357788114437,0.0,0.8539703390196272,0.0126890169052664,0.0406097643536666,0.0635020954066074,0.0217606316467063,0.0024334605870882,0.0347722688629403,0.4881902257795456,0.2153173229566752,C=CCOc1nc(OCC=C)nc(OCC=C)n1,2,2.5181482180000003,C=CCOc1nc(OCC=C)nc(OCC=C)n1
5726,0.4395922341765212,0.9375334959320262,0.016017735901344,0.2283222339196076,0.4744737658210979,0.0252681807945478,0.2092895444310555,0.0103867997195363,0.3540004536300589,0.3684619296278985,0.0285147803335563,1.0,0.6476066023612945,0.3568666333949942,0.3274244709176052,0.9476366973396708,0.0,0.6030802538454842,0.0145327849715342,0.0236892679203112,0.7124190403793061,0.0341880341880341,0.0349736822358636,0.1538557030548226,0.1256954949941451,0.0090689721554932,0.5909227437797809,0.4882607461001244,0.0,CC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1,3,1.860437833,CC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1
1353,0.5760513112230232,0.7433554972432002,0.0257170569488707,0.2619857151815031,0.4905206761816078,0.0474125956648115,0.0660268402608225,0.0375652183641629,0.3489078955945575,0.3605085894602498,0.0576803150518898,1.0,0.6097266765505377,0.3597831526419787,0.1788713474389218,0.9622868432362114,0.0058740282821991,0.4659847602507231,0.0233329142795567,0.1382012409909312,0.8558854143352358,0.0205878422962592,0.0375163633849986,0.2143907618725916,0.1035216651109652,0.0218944355745757,0.2040017870521441,0.4877209372662568,0.0547784461120658,CCC(=NOCC=CCl)C1C(=O)CC(C2CCOCC2)CC1=O,3,1.658755264,CCC(=NOCC=CCl)C1C(=O)CC(C2CCOCC2)CC1=O
511,0.4424157878279058,0.7426197183940363,0.0239276311882657,0.2854467711160922,0.373538261990651,0.0473060819358058,0.0089782080676075,0.0177892484344911,0.3472451048464327,0.4412530816454265,0.0205244918101572,1.0,0.5930690893729846,0.3590319812775773,0.2287010080165092,0.9585141832903328,0.0232798059404961,0.4397376105034677,0.0217093802194644,0.0265811120099755,0.8567406805662992,0.0174717961865183,0.0239068823367666,0.0362075879796958,0.0800105242442989,0.0037023923787444,0.0348496359513395,0.4879016792745945,0.0,CC(=O)C1C(=O)C=C(C)OC1=O,2,2.178806515,CC(=O)C1C(=O)C=C(C)OC1=O
10184,0.5736707949542692,0.9356390471302212,0.0260258516597715,0.0270387368608007,0.3950908785142202,0.0328512176329117,0.6409655429479464,0.0503724001553064,0.3524254086764595,0.514267217601779,0.0184844089348884,1.0,0.619757003662481,0.36270727740294,0.1219440586113535,0.4909027115794776,0.00873915549145,0.4816577608120644,0.023613081661608,0.1770158012284236,0.8539362709728523,0.0,0.038315722002855,,,0.0,0.1399243087937416,0.4882608856720057,0.1639518613380667,CO[Si](CCCNCCN)(OC)OC,2,2.0689912880000003,CO[Si](CCCNCCN)(OC)OC
1813,0.5883419689168023,0.70732367025396,0.039652408004909,0.2701706297661535,0.3493314881578838,0.0,0.1359035911164543,0.0171400275103331,0.3468281064868622,0.3239937629651256,9.134120781371808e-05,1.0,0.6820324019620131,0.3669929652831916,0.1801054694439091,0.8452308271825212,0.0,0.6699872089430883,0.0590291122645067,0.0,0.5902397262260105,0.0,0.0483693651313642,0.0086058313772834,0.0024178479607451,0.0,0.174521046007643,0.530404954930728,0.6355004763286355,NC(=S)NNCNNC(N)=S,0,4.485674488,NC(=S)NNCNNC(N)=S
11934,0.5771598110095832,0.7558673086874639,0.0513153467012411,0.3314908455026676,0.4595592308156,0.0,0.0110119619898167,0.0202154927284824,0.3544975386099171,0.4182567689099311,9.134120781371808e-05,1.0,0.6037735797397086,0.357187892641825,0.2529441820779425,0.9497973961333886,0.0,0.533261537701823,0.0465580718737091,0.024338748829441,0.7216026825657668,0.0358323860987483,0.044845940367976,0.1096401563013036,0.1256531739812758,0.0124226813136256,0.0177795464637271,0.5351138189536179,0.4442850289607625,Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1,1,2.801522044,Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1
2851,0.5742470714419261,0.7293472358507225,0.0142283101407391,0.2846088775129028,0.512092723400719,0.0243535917590549,0.0112049952768022,0.062014344490443,0.3526834694055901,0.3125085747004939,0.0275796855209143,1.0,0.5281429984881401,0.3572445512128674,0.1694896632952728,0.950029200696904,0.0,0.4959947067478641,0.0129092509114419,0.2028939538971894,0.8533482247514904,0.0207210778369684,0.0270441619342521,0.1956786858360941,0.020159000138668,0.0248453626272512,0.0347607116399872,0.4881987601531218,0.1071880932130448,COC(CN1CCN(CCC(O)c2ccccc2)CC1)c1ccccc1,2,2.743428915,COC(CN1CCN(CCC(O)c2ccccc2)CC1)c1ccccc1
4784,0.5761583981797938,0.9368195353112716,0.0195649161701538,0.2665993579726647,0.4793936112811434,0.0343675026457437,0.0115260737055935,0.0230752137377769,0.6253233376627976,0.3944426444953912,0.0277625620522294,1.0,0.6108001538526069,0.3567641457719985,0.225958377219985,0.94765687410534,0.0057442031551818,0.3764069329001862,0.017751117975611,0.0777827931798087,0.8558015454428367,0.052470701052402,0.0344960647421127,0.1401866194579217,0.0274166778706938,0.0289936915647875,0.0348146100915857,0.4879882180542993,0.1247634573040886,c1ccc2oc(C3(Cn4ccnc4)OCCCO3)cc2c1,2,2.453799773,c1ccc2oc(C3(Cn4ccnc4)OCCCO3)cc2c1
9217,0.5744905489395802,0.93564179009344,0.0104119242265286,0.2533403555466245,0.4893232247271547,0.0346731887198399,0.0084945248762443,0.0437714691748476,0.349118987865803,0.4005205889364679,0.1065369047799759,1.0,0.4721879514392226,0.3601211511041809,0.1128572883093767,0.9640191611699904,0.0,0.4176473401285159,0.0094466694204486,0.0,0.8565204697478789,0.0169186892070219,0.020089043037489,0.2038722964288566,0.0615483608011545,0.036275888621973,0.034839328337156,0.4879541319438308,0.0614359150308376,CC[N+](CC)(CC)CCOC(=O)C(C1CCCC1)C1CCCC1,2,2.6191589090000003,CC[N+](CC)(CC)CCOC(=O)C(C1CCCC1)C1CCCC1
4779,0.5765687768456986,0.7413914388666039,0.0434014925077693,0.1126850740583385,0.45739780251671,0.0118621935246749,0.1358733949095106,0.03489884104006,0.3491024578421668,0.3884742805657357,0.0485715884059391,1.0,0.6753896936230486,0.3604170868113943,0.1819870839169988,0.845073260896421,0.0,0.5244918691083462,0.0495213807223289,0.104489174552847,0.8556561322743075,0.0357385727290172,0.0513690964965258,0.0824975877875925,0.0607866337311042,0.0363422755714082,0.1745125520593956,0.4880202741952094,0.3826191037983464,CC(C)NC(=O)N1CCc2nc(N=C(N)N)sc2C1,2,2.547733181,CC(C)NC(=O)N1CCc2nc(N=C(N)N)sc2C1
12393,0.4422124964397944,0.9378619186970948,0.0140659949721886,0.0244237959225044,0.3996363839541014,0.0336788742236962,0.1391440057335479,0.014436951364793,0.3513630714706665,0.4630117320136153,0.0073150520623366,0.8607408565176617,0.7804197323377456,0.3574705858366002,0.2565944304442151,0.841914004238595,0.0067472271147498,0.5390776490254239,0.0253731075232125,0.1055966260229412,0.8545914422298854,0.0125062767852494,0.0379585363685091,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.2040017879291158,0.488120463855913,0.0,COP(=O)(OC)Sc1ccc(Cl)cc1,1,3.402534773,COP(=O)(OC)Sc1ccc(Cl)cc1
11497,0.4422113153824198,0.9378564568539156,0.0140659949721886,0.0244092331490493,0.3671619734446011,0.0336788742236962,0.1391446115159061,0.0318833723143558,0.3513586776932793,0.4578328874067984,0.0103079165089854,0.8711046150654798,0.6857541524419879,0.3637785261188819,0.1631127690910214,0.8419578493276326,0.0067472271147498,0.5382573521235214,0.0344605879923133,0.1125419484791782,0.8545906918391869,0.0,0.0382861563143955,,,0.0,0.1745783196820267,0.4881205077445268,0.0,CCSCCSP(=O)(OC)OC,0,3.782493369,CCSCCSP(=O)(OC)OC
12589,0.5766452064010317,0.7554865457698386,0.0442724519487717,0.274741488983017,0.5266672686130209,0.047020697610018,0.0112967664198664,0.057199762424074,0.3490966353281545,0.4592457643053526,0.0292568759261472,1.0,0.6325086176374719,0.3568686682842957,0.1780213689398148,0.948304417662419,0.0,0.3763017851446811,0.0401681004292307,0.1359974632205787,0.8565640444147281,0.0372010745781501,0.0587286635795295,0.1999257450923634,0.1043335819534004,0.0213047689745722,0.0348441783081097,0.4879279231325463,0.2278679603791853,CCOC(=O)NCC1CCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1,2,2.590458399,CCOC(=O)NCC1CCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1
4564,0.5742369668393927,0.9391023683908988,0.0390585720224074,0.2639868653180204,0.4781320692707324,0.0489925678438977,0.0114584397270048,0.0224550427746579,0.3489184260035501,0.4131076338816047,0.0082645062625279,1.0,0.6476066023612945,0.3569624015018871,0.2621527321793215,0.9486356216995276,0.0173476362756684,0.5621981375811791,0.0354375819399795,0.0,0.8558315608496591,0.0606280408201266,0.0369101365500253,0.2081613909594419,0.060230018566961,0.0244472805587277,0.0348198565087255,0.4879712928084111,0.1201646790361847,O=C1NC(=O)C(c2ccc(O)cc2)(c2ccc(O)cc2)N1,3,1.578671294,O=C1NC(=O)C(c2ccc(O)cc2)(c2ccc(O)cc2)N1
9725,0.4416904637982304,0.7162456332905854,0.0119598566875828,0.3669321415492106,0.3218008835033396,0.0227906934468565,0.0095888385258747,0.0064171610508044,0.3416236449019748,0.3982187415519242,9.134120781371808e-05,1.0,0.5570410521950523,0.3585682234124182,0.2472367648226049,0.9564850459576572,0.0,0.3787457321051857,0.0108510982202187,0.0,0.8557660856445178,0.0198322841112567,0.0123820403118715,0.0659836393778577,0.0072535438822354,0.008550308946055,0.0348176514733197,0.4879632965971485,0.0,C=Cc1ccc(C=O)o1,2,1.768734129,C=Cc1ccc(C=O)o1
6841,0.5886733838130909,0.7512713844833687,0.0331439656366911,0.2853111096736394,0.529083295098105,0.0479352866455109,0.0115732725351775,0.0409698916555727,0.3473036056206173,0.455546626901929,0.0491308074672149,1.0,0.6194250535481829,0.3568639680476435,0.2268573995992556,0.9481929717403652,0.0,0.4198400726847515,0.0300712990068425,0.1092568343946558,0.8556916931042207,0.0390496578112422,0.0457513874998339,0.3038636954974908,0.1752734782196761,0.0179852522722311,0.0348147408223561,0.4879944968760733,0.1398629597783308,CC(=O)N1N=C(c2ccc(/N=C(/C)O)cc2)c2cc3c(cc2CC1C)OCO3,2,2.8009643910000004,CC(=O)N1N=C(c2ccc(N=C(C)O)cc2)c2cc3c(cc2CC1C)OCO3
8757,0.5749355465075909,0.5224580162664713,0.0048932084958134,0.2862971043394917,0.2363822512865371,0.0,0.1358646479649538,0.0118960141553497,0.3412537278714761,0.2851637606592931,9.134120781371808e-05,1.0,0.6533954572962782,0.3596914779378905,0.2406661964513779,0.8452938146434125,0.0,0.5382154508768869,0.0159659488874122,0.0,0.7164205813802946,0.0,0.0119094021417303,,,0.0,0.1745121536682878,0.5353707455414471,0.1970257000482219,C=CCN=C=S,1,2.642219319,C=CCN=C=S
8409,0.5732477838824661,0.7508198413816562,0.0250677962746689,0.2757847067317726,0.459919541895928,0.0244962839219488,0.0115761830635984,0.0112589689847476,0.3473584110152154,0.4042244601464549,0.0838774673998598,1.0,0.5322915811614103,0.3568376218683062,0.1756612181522344,0.9480842194495424,0.0059250464290919,0.580300203069791,0.0227438443993462,0.024880933399369,0.8556560197211802,0.0469690843461599,0.0173484248636783,0.2592407979767955,0.1284971402685741,0.052740744934071,0.034838589657626,0.4879528371696371,0.0590128993511698,Nc1cc2c(cc1C1CCCCC1)CCC2C(=O)O,1,3.681490818,Nc1cc2c(cc1C1CCCCC1)CCC2C(=O)O
9083,0.0963954820278412,0.9347464148574588,0.0,0.0242869545732744,0.2082782778593159,0.0,0.6409958716994784,0.0082243321428746,0.3523515223384208,0.2204815543978672,0.0387340756521528,1.0,0.4233173494837793,0.3674264313685099,0.1176470588235295,0.4897934871417327,0.0080140093253016,0.7173296780771208,0.0,0.0353212300488157,0.1533477228887141,0.0,0.0066452642189165,,,0.0,0.1399234868139565,0.8021105747658748,0.0,C[Si](C)(C)C,2,1.506105999,C[Si](C)(C)C
7592,0.6042926363214904,0.726467245065349,0.0498901403432371,0.2866066628271284,0.3667041010333994,0.0599286159573012,0.0051485274915468,0.0412039059498493,0.341353507310295,0.5960484124528878,0.0090066018551187,1.0,0.7525924102497267,0.3625250930962916,0.2109634536575586,0.975559341053945,0.0244050328731331,0.3982039781596534,0.0452649916488568,0.0,0.8566585385981194,0.0,0.0410246865436995,0.0373124423275891,0.0190096627068851,0.0,0.0348570590245675,0.4878636405040772,0.2750649104361143,[N-]=[N+]=CC(=O)OC[C@H](N)C(=O)O,1,3.007918391,[N-]=[N+]=CC(=O)OCC(N)C(=O)O
10803,0.5815759960312887,0.93786328073938,0.0280409350937271,0.0212427615308557,0.4346052110658003,0.0457574845886798,0.1429066274216378,0.0194138528525794,0.3472873262406403,0.4693813210742771,9.134120781371808e-05,0.8678207511563953,0.8703783592340306,0.3574364302381532,0.2774708157546079,0.826988610429572,0.0115556003608853,0.4500836955589791,0.0404913704854438,0.166937166278242,0.9952013401111376,0.01366484520812,0.056071258304054,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.2040017893621659,0.485285366277612,0.074110570070886,COP(=S)(OC)Oc1ccc([N+](=O)[O-])cc1Cl,1,2.942235724,COP(=S)(OC)Oc1ccc([N+](=O)[O-])cc1Cl
2657,0.5760725731939373,0.72954984645272,0.0237217680476652,0.1177300237071356,0.4000360734392095,0.0355504021401366,0.135645258901967,0.030110722616996,0.3490161772461283,0.4818629163121165,0.0470271913277889,1.0,0.7034897919970383,0.3618071285808142,0.1731002885716553,0.8493713678454565,0.006048062309157,0.5165740392975897,0.0306100824338643,0.0308318529378149,0.8568564808909886,0.0264043244041203,0.0384718166750759,0.0220629595605014,0.0349164124699611,0.0390749430203633,0.1745016965403889,0.4876695419469575,0.172314586527578,CCC1OC(C)S/C1=N/OC(=O)NC,0,4.163,CCC1OC(C)SC1=NOC(=O)NC
9705,0.4399813716854004,0.7254529982315174,0.011662938696332,0.2683089527038099,0.339804892017283,0.0243535917590549,0.0071731626438071,0.0242443023243248,0.3526683468766958,0.2893976352184229,0.0662196999478287,1.0,0.4827784193909291,0.3607856360514175,0.1098317937321032,0.9672612298170838,0.0,0.4972250180766505,0.0105817065067078,0.0289035036829259,0.8533581616951413,0.0125062767852494,0.0123474807563604,0.0656496956522161,0.0145070877644708,0.0181379443109865,0.0347571554982834,0.4882128963281581,0.0,CCOC1CCCCC1O,2,2.253751374,CCOC1CCCCC1O
3954,0.5744896372994714,0.9356434572739614,0.0,0.2526984814474075,0.4531064824367695,0.011091493833384,0.0082706096146029,0.0310583896178483,0.3417679775221576,0.3509568479157758,0.097062425071395,1.0,0.4024277191474842,0.3596913998706019,0.0990947153092957,0.9620327532982186,0.0,0.5285185954956808,0.0,0.0,0.571185012370448,0.0109890109890109,0.0078539615840432,0.0764319276993012,0.0036267719411177,0.0192381951286237,0.0175455252850803,0.535478064423184,0.0778085490278872,C=CC[N+]1(CCC(C)CCCC(C)C)CCCCC1,1,2.869383305,C=CC[N+]1(CCC(C)CCCC(C)C)CCCCC1
3931,0.5768175190342453,0.7610372365481306,0.02184128743641,0.2980105603064243,0.4686381569063289,0.0235865711015908,0.0660274082727112,0.0232143245535317,0.3491338202541398,0.499747794131049,9.134120781371808e-05,1.0,0.6652635709459677,0.3569988559154177,0.2861039982691915,0.948851204715926,0.0,0.2449832430767956,0.0198164544458612,0.0463115495032625,0.995193398991833,0.0216648962018657,0.0316352040312177,0.2297816313586598,0.0936448175713002,0.0122172715355769,0.2040017861976059,0.4876928593904971,0.1309651153783821,O=C1C[N+]([O-])=C(c2ccccc2)c2cc(Cl)ccc2N1,2,1.855394967,O=C1C[N+]([O-])=C(c2ccccc2)c2cc(Cl)ccc2N1
9625,0.5741377347848735,0.7452906814116346,0.0092915536728755,0.2666426684957919,0.4770304104624734,0.0126340903972739,0.0114803558925485,0.0300259220425637,0.354511499772944,0.3356335677382822,0.0461624250968514,1.0,0.4911990042104545,0.3569697542671843,0.1853956798519361,0.9486772293695932,0.0,0.5364075709592175,0.0084301646881341,0.0523209873756009,0.7123107663243244,0.0282916287147677,0.0129700075442677,0.2768891827742225,0.0746524587900865,0.0270768707075028,0.0347354175656115,0.4883120990666838,0.0636386049430251,CN1CCCCC1C(c1ccccc1)c1cccc(O)c1,0,5.44932255,CN1CCCCC1C(c1ccccc1)c1cccc(O)c1
9146,0.5959043354825553,0.760651321162534,0.0224034521665116,0.3172100417665953,0.4379991965562843,0.023439002723562,0.0087254016197435,0.0432179082387006,0.3490663940923155,0.472800783176988,0.0103079165089854,1.0,0.6409518158732413,0.3591421458519789,0.1678789224635007,0.9593568445398448,0.0,0.3892151563776672,0.0203265027567751,0.0880952918483943,0.8557404629952594,0.0212215737345836,0.0402034811613656,0.0798471545637771,0.0345428495674741,0.0130761453550481,0.0348100893211965,0.4880007995736981,0.2336929017375774,CCOc1c(N2CCOCC2)cnn(C)c1=O,2,2.100143724,CCOc1c(N2CCOCC2)cnn(C)c1=O
11340,0.4432879722389757,0.9368188755163944,0.0416476969061145,0.2605406048200502,0.5216139073215992,0.0943267795458238,0.0070906598180933,0.0498981139791817,0.3471492871263649,0.4568233231231236,0.1250183167908167,1.0,0.5389429811649626,0.3609156072788487,0.1429634200358966,0.967579132855232,0.0420061381334511,0.4097990503688193,0.0377866776817944,0.0302896683678868,0.857529123512373,0.0,0.0496010220208107,0.1287116481487397,0.0251270130779243,0.0,0.0348956999591194,0.487861755068162,0.0,CCCCOC(=O)CC(CC(=O)OCCCC)(OC(C)=O)C(=O)OCCCC,3,1.604705193,CCCCOC(=O)CC(CC(=O)OCCCC)(OC(C)=O)C(=O)OCCCC
12318,0.5740893028786413,0.7069612651376757,0.0150636394227914,0.2702349219632525,0.4170058132018516,0.0,0.1358645403327456,0.0118466577262132,0.3473345118891197,0.3091248261752309,0.1050527135947942,1.0,0.4915611752592348,0.3609919841959258,0.1097270977494606,0.8453263652432464,0.0,0.6403122098811791,0.0251935130475386,0.0286317194552897,0.5846746384205942,0.0,0.0176824145038608,0.0230757186016199,,0.0,0.1745121573281929,0.5356561412511006,0.1419235959274275,CCCCCCCCCCCCNC(N)=S,2,2.388186488,CCCCCCCCCCCCNC(N)=S
12269,0.4395932129600972,0.7621084202836436,0.016017735901344,0.2184702387766258,0.3579782619818704,0.0252681807945478,0.4201125417292808,0.0103867997195363,0.3542251174618505,0.3928873568920374,9.134120781371808e-05,1.0,0.7315853096892977,0.3574433259719332,0.4977463063961991,0.8652748448978084,0.0,0.6300790307265173,0.0145327849715342,0.0,0.7124566989178959,0.0199388664451215,0.0289668010376395,0.0392661070671372,0.088255949006193,0.0039269801364354,0.9999738139992916,0.4882608159800575,0.0,Oc1c(I)cc(I)c(O)c1I,3,1.774427944,Oc1c(I)cc(I)c(O)c1I
8616,0.5747671053607715,0.9349760756446676,0.0238959599358657,0.2618936427250288,0.3516607483046683,0.0482218681526068,0.0058270577594424,0.0499503609920876,0.3472660735993956,0.3766080555707432,0.0185727532186544,1.0,0.5875471549546852,0.3619552576845558,0.1174001828594454,0.972787281074106,0.0119837555257806,0.2651138886430457,0.0216806451033566,0.054203795485376,0.9952002972248396,0.0,0.0239242021023734,0.039234106710961,0.0072535438822354,0.0,0.034840108908476,0.4879409162203123,0.119171204072431,C[N+](C)(C)CC(O)CC(=O)[O-],2,1.663299687,C[N+](C)(C)CC(O)CC(=O)[O-]
6154,0.4395852989920332,0.7039060457951587,0.016017735901344,0.2833801014682705,0.2919750110318114,0.0252681807945478,0.006612325465978,0.0227276163347605,0.3524190487012365,0.2499963881502401,0.0574873158318387,1.0,0.4834678753255075,0.3612982551745039,0.0910319000786499,0.9697537995978708,0.0,0.686871694002114,0.0145327849715342,0.0,0.711460063603504,0.0,0.0111903095308584,0.0365114503477506,0.0048356959214902,0.0,0.0347445485330005,0.4882608170900939,0.0,CC(O)CCC(C)O,2,1.528461242,CC(O)CCC(C)O
10381,0.4430008346471608,0.7571578043718026,0.0331875136087412,0.3293290465806229,0.3231408496352788,0.0607120692056787,0.0086461946027585,0.0224553625521826,0.3489151485268364,0.5253160121299095,9.134120781371808e-05,1.0,0.5825440524995611,0.3592862230153321,0.3130053611758508,0.959617634462468,0.0232830210169199,0.4933093844432503,0.0301108097914907,0.0,0.857341271040017,0.0414421556739368,0.0295987971123238,,0.0615483608011545,0.0095017667006965,0.0348714701956876,0.4879070490610435,0.0,O=C1OC(=O)C(O)=C1O,3,1.415157049,O=C1OC(=O)C(O)=C1O
1794,0.4423270771307475,0.9378638270466269,0.0177200657178487,0.015704693233855,0.4126566197898799,0.0459661554626285,0.1437061667834241,0.0314403350724544,0.3491093516711009,0.4122596028109886,0.0377457108392592,0.8922037128538151,0.7092661926354259,0.3620201142364708,0.1943952694658302,0.823499332635181,0.0056513233957859,0.4116952572456734,0.0402147949929059,0.0280895348853616,0.856551748003593,0.0109890109890109,0.0453593327627074,0.037655665811731,0.0145070877644708,0.020943894060989,0.1749161515745317,0.487928167486867,0.0,CCOP(=S)(OCC)SC1CCOC1=O,2,2.431865326,CCOP(=S)(OCC)SC1CCOC1=O
11504,0.4416651138199725,0.9365796117778648,0.0750331558423563,0.2534744221449669,0.4906526249727218,0.1362312272635344,0.0067425677797567,0.1167973232154714,0.3524455747456801,0.3917908487621985,0.0809607327081015,1.0,0.588443396430838,0.3613561421144144,0.1531642193824905,0.969787450943322,0.074072244301235,0.5218084825968629,0.0680770819489592,0.0,0.8542262426151357,0.0688364136259678,0.0668846990748738,0.0814971755031652,0.1558205537927402,0.0289304466609939,0.0348465005281671,0.4881088869888395,0.0,OCC1OC(OC2C(CO)OC(O)(CO)C2O)C(O)C(O)C1O,3,1.5343596659999998,OCC1OC(OC2C(CO)OC(O)(CO)C2O)C(O)C(O)C1O
12472,0.5771563438304355,0.7371003643203207,0.0261446188562718,0.2861181539399029,0.4658373958153945,0.023439002723562,0.0114658349559292,6.257541731269304e-05,0.325078016082525,0.4304706410499711,0.0190403006249754,1.0,0.596463602876319,0.3569623587239082,0.2699530096634654,0.9486303683441918,0.0,0.4743874467098581,0.0237208383470124,0.0258894014028364,0.8541704185885233,0.0188198835219952,0.0244788331945209,0.217927873838652,0.0484772516451202,0.012091962873991,0.0347626929336741,0.4881888598555358,0.1075795360476542,CC(c1ccc(OC#N)cc1)c1ccc(OC#N)cc1,2,2.422070871,CC(c1ccc(OC#N)cc1)c1ccc(OC#N)cc1
8498,0.5759603316568598,0.7446927690013376,0.0319562936716878,0.3357575763076067,0.4402370821481887,0.0,0.0110859495088919,0.0101390340728975,0.3544953511334037,0.3675222262739828,9.134120781371808e-05,1.0,0.5610918291531031,0.357236530906651,0.2419588582564021,0.9500698096818532,0.0,0.5578664701859202,0.0289937321527989,0.0741006156281792,0.716813097065702,0.0517235936324616,0.0255750887540101,0.1918946582721099,0.0723437469599321,0.0213485763111919,0.0176825648780248,0.5352251754441083,0.2831785626863222,Nc1ccc(-c2nc3cc(N)ccc3[nH]2)cc1,3,1.47570411,Nc1ccc(-c2nc3cc(N)ccc3[nH]2)cc1
12495,0.4428198582129359,0.937877049139106,0.0177200657178487,0.0307394558965275,0.5325688923863421,0.0448711045117825,0.1357306257410924,6.257541731269304e-05,0.3515938205779789,0.6689056619851164,0.0591645062370716,0.8181352611631226,0.5482753365513883,0.3572329127515932,0.2093201557946777,0.8698197027469853,0.007764696462892,0.4709510329964975,0.0196009410750525,0.0,0.8552615995654637,0.0310816167554526,0.0342695468350725,0.2750902811897044,0.046256737918837,0.0181379443109865,0.1650821955559551,0.4881067416206358,0.0,CCc1cccc(OP(=O)(Oc2cccc(CC)c2)Oc2cccc(CC)c2)c1,3,1.613216833,CCc1cccc(OP(=O)(Oc2cccc(CC)c2)Oc2cccc(CC)c2)c1
3634,0.4436239273721485,0.7082258621304105,0.0317860606900374,0.3215150575276946,0.4483815154384154,0.082321893858255,0.0083102382692564,0.0525800983258067,0.3415588697995385,0.5434968519501056,9.134120781371808e-05,1.0,0.5794696943858353,0.3596972344023192,0.1702347462153794,0.9620100632235492,0.0122194544871628,0.4377749459240904,0.0288392809037193,0.0,0.8578675677581828,0.0,0.0444133271093158,0.0479349213234839,0.0018133859705588,0.0,0.0349029960393575,0.4877630929079805,0.0,C=CCOC(=O)OCCOCCOC(=O)OCC=C,1,2.804708267,C=CCOC(=O)OCCOCCOC(=O)OCC=C
7580,0.5764426135918475,0.7428855666432167,0.1358459193570735,0.2701014729328609,0.685690894808913,0.1437474238784032,0.0111994627902851,0.1389770077464595,0.3468508876359207,0.4357161742407571,0.1909527427535915,1.0,0.6187292451898111,0.3572436228193638,0.166595660301447,0.9500314504591368,0.1190253140801763,0.4902177911284471,0.1232520967655033,0.1445461458467539,0.8571542777361301,0.0063445084526332,0.134652261247332,0.0,0.5600062327788865,0.0069812980203296,0.0349177262500907,0.4878636935504583,0.1713929296405055,C=C1C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C,0,5.298935563,C=C1C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(C(=O)O)C(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(C=CC(C)=CC(C)C(Cc2ccccc2)OC)C(C)C(=O)NC(C(=O)O)CCC(=O)N1C
12907,0.4428091781064738,0.7405673392809252,0.0578198301629089,0.2573109172520565,0.5626824123323602,0.1094192527237886,0.0095327877108698,0.083159632981431,0.3471916060250694,0.4134939886344252,0.170052978302116,1.0,0.5280098845665191,0.3585859253353315,0.1410692429879407,0.9565236729320528,0.0360849292449384,0.4139743659271784,0.0524595463443544,0.10644944970101,0.8566285529616776,0.0814121808215814,0.0544507275425466,0.232717487376094,0.1618506437234892,0.0727289171417352,0.0348755968543531,0.4878636110856531,0.0,C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O,3,2.000545999,CC(=CC(=O)OCCCCCCCCC(=O)O)CC1OCC(CC2OC2C(C)C(C)O)C(O)C1O
1460,0.5736097333093573,0.7649975174588632,0.0275381539618757,0.2905372077542323,0.4819612587903042,0.0371303743192227,0.066197771777967,0.0163582793380527,0.3490971447934431,0.4122720680725109,9.134120781371808e-05,1.0,0.7602420304474882,0.3572419788212679,0.3939086293696776,0.9495511750182124,0.0115702641072185,0.5614266640610128,0.0249851834557568,0.0219728006738215,0.8556476545559875,0.0363589627628253,0.0535636567294819,0.1162899571462252,0.216129204400914,0.008461466214182,0.2040369649331506,0.4880064552429541,0.0575301369264379,O=C(Nc1cc(Cl)cc(Cl)c1O)c1c(O)c(Cl)cc(Cl)c1Cl,2,2.60364228,O=C(Nc1cc(Cl)cc(Cl)c1O)c1c(O)c(Cl)cc(Cl)c1Cl
5212,0.4425991130974269,0.7088795128432284,0.0208238484530572,0.2859320562236046,0.4182639474464328,0.0471633897729119,0.0085960251461417,0.0254887345313112,0.3488618907582596,0.4334309732018046,0.0409576424125007,1.0,0.5267123638910837,0.359353282096794,0.1428510199222158,0.9601408827647616,0.0118500928581839,0.4134380643320064,0.0188933388408972,0.053162224019951,0.856834020066106,0.0,0.024642296897891,0.0753113316234621,0.0191754998287492,0.0,0.0348577331247821,0.4878635227100091,0.0,CC(C)COC(=O)/C=C/C(=O)OCC(C)C,3,1.459,CC(C)COC(=O)C=CC(=O)OCC(C)C
1134,0.4420488242244687,0.7094642546239177,0.0140659949721886,0.0633698323344899,0.3004116429590775,0.0311120553616738,0.1356941961574033,0.0231105019064798,0.3491413207772962,0.3828845208141086,0.0090982735100735,1.0,0.8089304071497382,0.3626905813397577,0.25192168792395,0.8497766598772808,0.0112770790637369,0.5767079810210309,0.0196620031967816,0.0,0.8546657026951062,0.0146520146520146,0.0315272288396908,0.0258174941318504,,0.0202302481765715,0.2040017829706975,0.4881266771452235,0.0,O=S1OCC(CCl)O1,0,3.717642769,O=S1OCC(CCl)O1
445,0.5741379935259066,0.9377493700762124,0.0049367564678635,0.2662001870652458,0.4995400483722896,0.011719501361781,0.0660275380993691,0.0315426080321279,0.3545111643840681,0.3243530519950555,0.0559114529917021,1.0,0.5279632858220388,0.3569651099315994,0.1905074132867688,0.9486035266164012,0.0055595223406923,0.5035357049118414,0.0044790862233077,0.0773078903295119,0.8535990066430578,0.0279815327244127,0.0196083009212774,0.198607268483363,0.0204192418833846,0.0469459931993024,0.2040017875920368,0.4882402933900998,0.0548984218086411,CN1CCCC1CCOC(C)(c1ccccc1)c1ccc(Cl)cc1,2,1.986201297,CN1CCCC1CCOC(C)(c1ccccc1)c1ccc(Cl)cc1
5072,0.5884777895942646,0.7446652275808656,0.0427641085532175,0.2856483140769233,0.4380726863405659,0.0363584774466237,0.0103834663775347,0.0478055400013698,0.3472525896134991,0.4122422012841102,0.0090982735100735,1.0,0.6972328361261015,0.357740895700408,0.2131964770055639,0.9524986619465764,0.0120451064714214,0.4736809793794457,0.0387995905245954,0.1353488260279088,0.8558207900316316,0.0495132024493513,0.0433588452378784,0.1087571327962022,0.0831011431271958,0.030383361397342,0.0348170969598287,0.4879707962144758,0.2867549603648622,CN1CC(O)C2=C/C(=N/NC(N)=O)C(=O)C=C21,3,1.13579315,CN1CC(O)C2=CC(=NNC(N)=O)C(=O)C=C21
1384,0.9964036601837536,0.9363356446884828,0.0158118727607434,0.2642386562520273,0.4900459675210028,0.0551689113462784,0.0660692572256025,0.0343370163213978,0.3526692200067968,0.5256181170119122,0.0369761372100495,1.0,0.8258911056595705,0.3572116200406471,0.2743371030847452,0.9496077346644748,0.0248730259582193,0.5000879907248421,0.0143460067168333,0.0698350027504795,0.996128656103408,0.020597102299143,0.0614796521749437,0.1487346099100989,0.0495711496786726,0.0098245508029281,0.2040105818310846,0.4131182014096652,0.1683744032318031,FC(F)C(F)(F)OCC(Cn1cncn1)c1ccc(Cl)cc1Cl,2,2.557458191,FC(F)C(F)(F)OCC(Cn1cncn1)c1ccc(Cl)cc1Cl
1382,0.9958091630701408,0.749715175213778,0.0411765870266632,0.2911624622951474,0.4959071856822877,0.0580831824388725,0.0107551025799109,0.0223939617491452,0.3472541659877009,0.4343844444487581,0.0192231771562905,1.0,0.7548966639469619,0.3574335823350809,0.2631633573211276,0.950993499095132,0.0294566671624339,0.536550728536221,0.0373592428296905,0.078529501029868,0.9953487078060664,0.0246523367723394,0.0556433241210856,0.1470554650704306,0.1030960564029878,0.0099191705986397,0.0608378163289506,0.4132079116402041,0.2094507814784087,CC(N=NC(=O)Nc1cc(F)cc(F)c1)c1ncccc1C(=O)O,2,1.878199717,CC(N=NC(=O)Nc1cc(F)cc(F)c1)c1ncccc1C(=O)O
11517,0.5742288112134835,0.703354277382776,0.0092915536728755,0.3112276637349688,0.2666720494210046,0.0126340903972739,0.0050350218706082,0.0377214998493679,0.3524214474120867,0.2375024705510653,0.0095658209163945,1.0,0.5206785708075784,0.3626884274738114,0.080915975474244,0.9766652381921382,0.0,0.5309672992947696,0.0084301646881341,0.0289035036829259,0.7118043887256281,0.0,0.0121844953368416,,,0.0,0.0347352989135439,0.4883122617031491,0.1760703722310655,CN(C)CCCO,2,1.755374189,CN(C)CCCO
9621,0.4433058130843852,0.9356569745938216,0.0416476969061145,0.2541765059218944,0.7183289547702438,0.0943267795458238,0.0103052687684528,0.0509148936453098,0.3488704733455975,0.4095738145422362,0.5715285060930292,1.0,0.4389708056252785,0.3591371986831165,0.1164734978966585,0.959293994557267,0.0053748415262029,0.4111715798552017,0.0377866776817944,0.1123581395414466,0.8574908331123615,0.0,0.0502301461555056,0.3280361035036792,0.0145070877644708,0.0,0.034896463891446,0.4878635337449282,0.0,CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC,2,2.637498823,CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC
10369,0.5746716710113866,0.9361497678651148,0.002565371444407,0.2373273436065631,0.4931045326328909,0.0,0.0665652962185479,0.0233612762728131,0.3530980721788885,0.3636942260999098,0.0147856943966936,1.0,0.6538220533659572,0.3574481029148381,0.3111425565080118,0.9509288330707848,0.0098844765729042,0.4898437796869971,0.0023275444047341,0.1509709070569607,0.7139597704451156,0.057318214470613,0.0437061030800122,0.1992663338991277,0.0411728560610841,0.0309414675288811,0.2040426493670183,0.5355292054607711,0.1230926354207551,Clc1cccc(N2CCN(c3cccc(Cl)c3)C2C(Cl)(Cl)Cl)c1,3,1.409255594,Clc1cccc(N2CCN(c3cccc(Cl)c3)C2C(Cl)(Cl)Cl)c1
1235,0.5956537772018666,0.93615004386716,0.0230091648686632,0.1127002152168118,0.4127544967486231,0.0118621935246749,0.1358731199859985,0.0307164735358783,0.348986768736964,0.3947867624456594,0.038731355634728,1.0,0.6668698397017981,0.3602816795817454,0.1682347293307965,0.8451376213420233,0.0,0.5500555146314359,0.0310195578384008,0.085352973795941,0.8556559400310826,0.027966811250859,0.0389318379913543,,0.017271424783737,0.0126250430292799,0.1745125503139776,0.4880204086067872,0.3322475359233772,CNC(=O)N(C)c1nnc(C(C)(C)C)s1,2,2.55101083,CNC(=O)N(C)c1nnc(C(C)(C)C)s1
13226,0.5732548287358445,0.7070266854018596,0.0170589283239969,0.3808105146080502,0.238286411496581,0.0118621935246749,0.0086829614605942,0.006034055035829,0.3473468038228253,0.3561921106975431,0.0103079165089854,1.0,0.6131277573541919,0.3592560852088295,0.146355983686129,0.9598172472034572,0.0058633814946676,0.5593162547673576,0.0154774519135791,0.0,0.8556408896445932,0.0,0.011122744655331,0.0182557251738753,,0.0,0.0348051373216361,0.4880207895213893,0.1744708456785771,C/C=C/C(N)=O,2,1.4780000000000002,CC=CC(N)=O
9347,0.5751892567798509,0.937867529326494,0.0257606049209208,0.021242275897493,0.5003350090310075,0.0575502838055083,0.1429067309898911,0.030481461989434,0.3489257308131926,0.4481979887910911,0.0205244918101572,0.8521262728992209,0.7137768163923334,0.3557745698348915,0.2527726158822129,0.8269892367248718,0.0183955557332633,0.5453364488309284,0.0384224421256801,0.0235634225427433,0.8560580667772779,0.0375722833088217,0.0524390119288982,0.192632137993529,0.1230345725155868,0.0135137727643548,0.1748346668988085,0.4877424058210963,0.0581274217532488,CCOP(=S)(OCC)ON1C(=O)c2cccc3cccc(c23)C1=O,2,2.863735541,CCOP(=S)(OCC)ON1C(=O)c2cccc3cccc(c23)C1=O
1329,0.4405181496367047,0.9378582369215646,0.00730814149132,0.0157209276001334,0.4330930531633226,0.0223844605761725,0.1437071809601172,0.0195771861397209,0.3513601447672889,0.3754780626664252,0.0073150520623366,0.8997384443295211,0.8248466806554736,0.3574677937981664,0.3019029713242546,0.823493408462063,0.0056513233957859,0.526120438400649,0.0398556060415581,0.1055966260229412,0.8535443451658796,0.0161929921688284,0.0504336928697576,0.086088332830788,0.0239506741958061,0.0052359735152472,0.2040105931969629,0.4882537393578993,0.0,COP(=S)(OC)SCSc1cc(Cl)ccc1Cl,1,3.20073363,COP(=S)(OC)SCSc1cc(Cl)ccc1Cl
11218,0.4394263996121506,0.93633922318356,0.008008867950672,0.2529504169058928,0.4232151184009806,0.0126340903972739,0.0098992790267397,0.0108867060429725,0.3527178516917897,0.2628290305790883,0.0965948776650741,1.0,0.4236643604650539,0.3583838385343788,0.1219957366230881,0.9556048579447994,0.0055595223406923,0.6066965563662154,0.0072663924857671,0.0,0.7121629072945518,0.0109890109890109,0.0057681317886256,0.1018141479814599,0.0088235038151023,0.0128254634190825,0.0347353808048438,0.488312229117284,0.0,CC(C)=CCCC(C)(O)C1CC=C(C)CC1,3,1.472018839,CC(C)=CCCC(C)(O)C1CC=C(C)CC1
9419,0.5769657616536803,0.705114345018616,0.0130723094281359,0.2761127868953672,0.3503624522210136,0.011719501361781,0.0070552302344287,0.0134201716986649,0.3252517042304347,0.3099358153322496,0.0489479309358998,1.0,0.5092282641319439,0.3608895553841225,0.1187203278604878,0.9678393941247306,0.0,0.4946910000679336,0.0118604191735062,0.0289035036829259,0.8532394211145347,0.0,0.0122359913462082,0.0391450452989252,,0.0,0.034752546033349,0.4882403929592721,0.0970319335651902,CCC(CC)COCCC#N,2,1.800071325,CCC(CC)COCCC#N
7482,0.5746048604823366,0.9391443331165588,0.0170589283239969,0.2549205495456834,0.5135708325650498,0.0229536873580589,0.0115802432445635,0.0375382590694288,0.3473632040485453,0.3707647107331198,0.0554540282741172,1.0,0.4980604671991513,0.3568999464992144,0.168900058901918,0.948345535830501,0.0053748415262029,0.5219907219019846,0.0154774519135791,0.0280895348853616,0.8556453432875893,0.0144669953948101,0.0191144697746177,0.1951636470613911,0.0217606316467063,0.0139625960406593,0.0348051934620992,0.4880205854609223,0.0969563829429719,C[N+]1(CCC(C(N)=O)(c2ccccc2)c2ccccc2)CCCCCC1,2,2.098784595,C[N+]1(CCC(C(N)=O)(c2ccccc2)c2ccccc2)CCCCCC1
1035,0.442564916682862,0.7073236702539605,0.0295334428630812,0.1180042904427154,0.3493314881578838,0.0489925678438977,0.1356450210786741,0.0340863098518912,0.3468281064868619,0.3984771807674658,0.0190403006249754,1.0,0.6589276956377669,0.3626295825619792,0.1858786222640496,0.8493959588530521,0.0118500928581839,0.5798212938299824,0.0358829762396508,0.0503346741482759,0.8558301871197208,0.0,0.0290083847854253,0.0410637947463515,0.0024178479607451,0.0,0.174501693026613,0.4878636938192808,0.0,O=C(O)CCSCCC(=O)O,2,1.773808378,O=C(O)CCSCCC(=O)O
1500,0.5750392318168471,0.7455792349267575,0.0165561471921455,0.2824576806806264,0.4239283350271713,0.0243535917590549,0.0112857473724855,0.0184991019001154,0.3523428819175382,0.4426308842145446,0.0489479309358998,1.0,0.5423110569309175,0.3569602375504992,0.1601402095404397,0.9486184097684276,0.0,0.4599988455932647,0.0150212819453673,0.0308318529378149,0.8539739556856659,0.01366484520812,0.0185495206820045,0.1183336371536399,0.0596824975372054,0.0052359735152472,0.0347782969625028,0.4882159773526923,0.07224548853745,CCC(C)c1cc(O/C(O)=N/C)ccc1C,0,3.80091337,CCC(C)c1cc(OC(O)=NC)ccc1C
7987,0.5763887966629866,0.936152839031948,0.0331756368890912,0.1195367853685042,0.521302869645781,0.0476618015567111,0.1355940072539421,0.0616070045059262,0.3488841692882463,0.491845668024823,0.0561716417904227,1.0,0.6533818279986384,0.3571374968749489,0.1797738057442202,0.8506982448863144,0.0119114438038247,0.4589242048081756,0.0391875145920511,0.1139121098316621,0.8569386164171633,0.0088432731222457,0.057825946518977,0.0753818426312536,0.0535206248697658,0.0060459814369954,0.1745021827774355,0.4876355802963854,0.1793962213853912,CO/N=C(C)/C(=N/OC(=O)N(C)Sc1ccc(C(C)(C)C)cc1)C(=O)N(C)C,0,4.134,CON=C(C)C(=NOC(=O)N(C)Sc1ccc(C(C)(C)C)cc1)C(=O)N(C)C
7620,0.1284387967593754,0.4779311584761416,0.0,0.4476716795625366,0.0971598494714073,0.0,0.0083567251930618,6.257541731269304e-05,0.3382445661492917,0.2084612098025585,0.0103079165089854,1.0,0.3578440242395344,0.3595577746279912,0.0947694261449321,0.9613510387321872,0.0,0.6669789174671257,0.0,0.0,0.4330856660948206,0.0,0.0,,,0.0,0.0020668440372079,0.7895136905295663,0.0,C=CC,3,0.925116047,C=CC
8266,0.5740525822492735,0.727225833285959,0.0080405392030721,0.2921892640407719,0.3527299013767238,0.0118621935246749,0.0660244050672159,0.0301633006862846,0.3415600831135747,0.3586656346362728,9.134120781371808e-05,1.0,0.6272600008520541,0.3596794769672501,0.1792831901772743,0.961999134246516,0.0,0.505193018528864,0.0072951276018749,0.0572634389105794,0.8556505657894722,0.0,0.0185057997025075,0.0315205361113181,,0.0,0.2040017816768898,0.4880208576977551,0.1214320355426112,C=CCN(CC=C)C(=O)CCl,2,2.39455924,C=CCN(CC=C)C(=O)CCl
9485,0.5735990266082511,0.9388585210910946,0.0127714325303351,0.254801457720727,0.4774568361216732,0.0126340903972739,0.0660274683475773,0.0179482904210992,0.354696339979639,0.3302795689490428,0.0456948776905304,1.0,0.5528022073679053,0.356968751634469,0.2115230690008304,0.94862072194196,0.0055595223406923,0.6060474142770338,0.0115874355704818,0.048404386646586,0.7121935370006002,0.0199615008893156,0.0186073223021576,0.2153432510459053,0.0299713482818298,0.0287352000030669,0.2040017864546831,0.488312142175039,0.0604357289057692,OC(c1ccccc1)(c1ccc(Cl)cc1)C1CCCCN1,1,2.877683707,OC(c1ccccc1)(c1ccc(Cl)cc1)C1CCCCN1
11158,0.5764517514043288,0.93542160167199,0.0256418377244205,0.0273573066889938,0.460371932340733,0.0335988353086106,0.6409696073558522,0.0262844179773774,0.3524240978428145,0.7429845139166503,0.0994749157516716,1.0,0.6223997758376723,0.3615484590088386,0.1458501814564816,0.4907930583295182,0.00873915549145,0.4708574368450522,0.0232646683788006,0.0286415843040159,0.8550755361862553,0.0,0.0471111709857956,0.0317488433051956,0.0072535438822354,0.0,0.1399254484184766,0.487782071893779,0.1847734555387889,CCC(C)=NO[Si](C)(ON=C(C)CC)ON=C(C)CC,2,2.087769605,CCC(C)=NO[Si](C)(ON=C(C)CC)ON=C(C)CC
5780,0.574678066344527,0.7496153530002727,0.0198539163483045,0.1176850233847308,0.41648616127833,0.0235816948864559,0.1356455098951624,0.0238565957150687,0.3489163665762727,0.3862430770719549,0.0252783666840295,1.0,0.6610208630138686,0.3572351518729387,0.2444569089732395,0.8493114177952307,0.005211012852749,0.3946684122362623,0.0271008063791957,0.0457552998476584,0.8556582013395729,0.0459733816290511,0.0250542844662538,0.1113405471264513,0.088255949006193,0.0457333935466452,0.1745016964630935,0.4880103143355797,0.0734343109275281,CCOC(=N)C1Sc2ccccc2C1=O,2,1.742884134,CCOC(=N)C1Sc2ccccc2C1=O
8928,0.4422699721568832,0.7069572713987177,0.0104119242265286,0.3201099030908318,0.2666720494210046,0.0235816948864559,0.0052723175481481,0.0127756549743119,0.347337394317237,0.3913439730011459,0.029998971518738,1.0,0.5193770890361756,0.3624935860718111,0.1178059883370762,0.97564262640829,0.0,0.409892759219277,0.0094466694204486,0.0302896683678868,0.8565167212348057,0.0,0.0119137272631467,0.0105399478433887,,0.0,0.0348392612703041,0.4879544211714887,0.0,CCCOC(C)=O,3,1.0402630590000002,CCCOC(C)=O
11617,0.4399149813797098,0.9351936856217848,0.00365407074566,0.265930176929905,0.2946231170265869,0.011719501361781,0.0070186958859277,0.0124033920325368,0.3524214982876648,0.240605688420888,0.0586969588307505,1.0,0.4284499156363017,0.3608845921176685,0.0831845781411222,0.9677304488592752,0.0,0.491980391644169,0.0033153140209407,0.0289035036829259,0.8535950246954758,0.0,0.0062698873966527,,,0.0,0.0347525960342923,0.4882404607576259,0.0,CCOC(C)(C)CC,2,1.6257304869999998,CCOC(C)(C)CC
12551,0.442931179436401,0.710363505845552,0.0171697777073972,0.3797009476961506,0.3512568996112948,0.0354438884111308,0.0088097124182238,0.012131138249959,0.3489046441711879,0.4285240131243942,0.0205244918101572,1.0,0.5615977080979124,0.3592578172530412,0.1904348417674872,0.9597621697400016,0.0118500928581839,0.4839372560000328,0.0155780248199565,0.053162224019951,0.8573334716822922,0.0,0.0180332881455865,0.0466574788514509,0.0072535438822354,0.0,0.0348666742940906,0.4879425170090367,0.0,CC=CC(=O)OC(=O)C=CC,2,1.799706924,CC=CC(=O)OC(=O)C=CC
10966,0.4423215440696491,0.7572011407907755,0.0344385280785446,0.259332776004501,0.5337391535742905,0.0614839660782777,0.0119350026606357,0.0400944182098075,0.3472754921369089,0.3943387968274105,0.1036500713758312,1.0,0.5166300086479271,0.3562949710972818,0.1836453256311707,0.9453924104601256,0.0180424646224692,0.3831738256947863,0.03124584687775,0.1603861562911989,0.8556708857519092,0.0802270968843855,0.0300513306770156,0.3654189891243039,0.1914417946622638,0.0557769304777988,0.034844595790409,0.4879239452950735,0.0,CC#CCC(C)C(O)C=CC1C(O)CC2Oc3c(CCCC(=O)O)cccc3C21,0,4.535969247,CC#CCC(C)C(O)C=CC1C(O)CC2Oc3c(CCCC(=O)O)cccc3C21
8575,0.6089622708439537,0.7661156471856684,0.0384489004137057,0.3103051702466334,0.5738296916445864,0.011719501361781,0.0119736424519073,0.0622577513934073,0.3527056058518937,0.3747838106230196,0.038731355634728,1.0,0.5906865542735421,0.3565303660813608,0.2238155309945234,0.9465566264030676,0.0,0.4752789484205375,0.0348844309549038,0.1605693537667894,0.8532420553253673,0.0614073362538155,0.062209080803164,0.439657028548839,0.135836931736086,0.0340528793319421,0.0347526341308208,0.4882399312863948,0.2903672779054195,CCCc1nc2ccnn2c(N2CCOCC2)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,1,3.204640824,CCCc1nc2ccnn2c(N2CCOCC2)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
1610,0.6152961608250258,0.9378680547866612,0.0266117698291731,0.0210968625078976,0.3533619471592325,0.0223844605761725,0.1429082951337069,0.0134201716986649,0.3413673340418451,0.4022373094404727,0.0205244918101572,0.8775234700359991,0.8213861923525415,0.3637467137972257,0.1873338492472948,0.827024924374877,0.0065931490940592,0.5288677567921545,0.039194698371078,0.0214875453274876,0.8557217023015578,0.0,0.0442022368049108,,,0.0,0.1748346366246803,0.4882729799082186,0.3116666031317983,CCOP(=S)(N=[N+]=[N-])OCC,0,4.59147421,CCOP(=S)(N=[N+]=[N-])OCC
1100,0.1245890957536564,0.5139910222732406,0.0,0.2979976855476482,0.4383108448149485,0.0,0.0074308613877792,6.257541731269304e-05,0.3524254231372971,0.1952937705469165,0.1721161671474512,1.0,0.3530245771339664,0.3608961486835751,0.0863078702391347,0.967897034386474,0.0,0.7254902635700013,0.0,0.0,0.3137760405688191,0.0,0.0,,,0.0,0.001837852890436,0.791656285333106,0.0,CCCCCCCCCCCCCCCCCC,3,1.609741701,CCCCCCCCCCCCCCCCCC
475,0.5746752027665682,0.9352031853469492,0.0,0.2593375683012104,0.519659858042199,0.011091493833384,0.0109398052276785,0.0254591729411071,0.3526075043450648,0.3690414002682611,0.1715569480861754,1.0,0.3981088710664565,0.3572734816304256,0.109969235958898,0.9501844493496382,0.0,0.522771147373205,0.0,0.024338748829441,0.5754783951686732,0.0063445084526332,0.0073651668298987,0.0496534081555167,,0.0069812980203296,0.0175632432688704,0.5354331012498321,0.0495127105454013,CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1,2,2.580168114,CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1
5369,0.5748006832298291,0.7163331127517267,0.0358914467823986,0.0572573396723322,0.5357890350391304,0.0457741808823235,0.135688978278555,0.0529700973676409,0.3491459241069417,0.444568243915184,0.0466609714865643,1.0,0.6296487412604719,0.3582699379442169,0.1914977681844539,0.8488084548907516,0.0110929921398446,0.2623457148568865,0.0325640703291966,0.1109120065410784,0.9948848666596574,0.0218853168303595,0.0528624738440668,0.1686157703367462,0.0134928510614565,0.0279363433491913,0.1745082583923312,0.4879676926341043,0.1302100848318235,O=C(C[S+]([O-])Cc1ccco1)NCC=CCOc1cc(CN2CCCCC2)ccn1,2,2.538824586,O=C(C[S+]([O-])Cc1ccco1)NCC=CCOc1cc(CN2CCCCC2)ccn1
8464,0.5740454032938958,0.7635778186837335,0.0085908272135236,0.304795494184463,0.5520484786123203,0.023439002723562,0.0124521081295111,0.0387297960058681,0.3524385976235845,0.3499704880983993,0.0394734512273189,1.0,0.492243940931336,0.356246905965863,0.1955786814582354,0.9451476267880976,0.0,0.375040380527465,0.0077944002442484,0.0286317194552897,0.853761226179959,0.0390496578112422,0.0200987969271701,0.4609443139902352,0.145213076251479,0.0250649820891923,0.0347649271170254,0.488180131904359,0.0412253042881153,CCN(CC)CCOc1ccc(C2=C(c3ccccc3)CCc3cc(OC)ccc32)cc1,2,2.893038182,CCN(CC)CCOc1ccc(C2=C(c3ccccc3)CCc3cc(OC)ccc32)cc1
8335,0.9965229685992588,0.9361513293850025,0.0113541439854312,0.228987449975484,0.41645424172224,0.032587057488373,0.2091795178877726,0.0101390340728975,0.3530980829281162,0.5009676258486369,0.009205005846731,1.0,0.8561951913205198,0.3573609079301502,0.3870690685327759,0.950286680672693,0.0119117249191058,0.5736153195252601,0.0103015391246565,0.0195670613903706,0.9966163911116614,0.0500414288301921,0.0422558513740636,0.0703616016236294,0.071686106072974,0.0141305353580117,0.5908965426703764,0.4131886571375229,0.1709511200158377,FC(F)(F)c1nc2c(Cl)cc(Br)cc2[nH]1,0,4.670047804,FC(F)(F)c1nc2c(Cl)cc(Br)cc2[nH]1
4494,0.5958582987770489,0.937869880417154,0.021120766444308,0.01572272870238,0.4713091296607543,0.0223844605761725,0.1437062902450242,0.0222903377461576,0.349000489428934,0.4173760677402664,0.0778597937626193,0.88397185072236,0.7741059979668807,0.3586474035729263,0.2055483933103478,0.8235013987137844,0.0056513233957859,0.4970258447620349,0.043300228084984,0.0265388823119662,0.8557099960739754,0.0181055276248427,0.0587598617590133,0.0450120052974819,0.0329830838459076,0.0031415841091483,0.2040017931710798,0.4880011917316506,0.1254129855820364,Cc1cc(=O)n(CSP(=S)(OC(C)C)OC(C)C)nc1Cl,1,3.5278219930000003,Cc1cc(=O)n(CSP(=S)(OC(C)C)OC(C)C)nc1Cl
11132,0.4428174312103214,0.9378712043455624,0.0177200657178487,0.0307394713831441,0.5173004502780543,0.0448711045117825,0.1357306004849731,0.0067413735579888,0.3516116908368576,0.6185439128708717,0.0773713700616424,0.8290429259931745,0.5379994421365866,0.357463235754873,0.1726910181705719,0.8698201725746882,0.007764696462892,0.4686175744364401,0.0196009410750525,0.0,0.8551884738624371,0.0126890169052664,0.0339969444235176,0.1290794678509605,0.0055431041576341,0.0139625960406593,0.1650821945334947,0.488106768601375,0.0,CC(C)CCCCCCCOP(=O)(Oc1ccccc1)Oc1ccccc1,3,1.591533123,CC(C)CCCCCCCOP(=O)(Oc1ccccc1)Oc1ccccc1
12781,0.6089435137629862,0.7650471042800956,0.0351669668837467,0.3307101075702277,0.4403753919925649,0.0,0.0097852366363918,0.0303980294240151,0.3491312705201056,0.4378425001382427,0.0103079165089854,1.0,0.6759802685159544,0.3582314982432925,0.2734189856337803,0.9551741387287714,0.0,0.4734043854902914,0.03190675454823,0.0542193706370654,0.8556889162377438,0.0370518678949579,0.0469089666187188,0.0973105020424879,0.0654095241471157,0.0102582417796291,0.0348054218897398,0.4880197416033374,0.4532185348539683,Cc1cccn2c(=O)c(-c3nnn[nH]3)cnc12,2,2.521387449,Cc1cccn2c(=O)c(-c3nnn[nH]3)cnc12
1095,0.4425994220402565,0.709716164443697,0.0208238484530572,0.295318514576606,0.3944014223005524,0.0471633897729119,0.005946588225357,0.0244719548651831,0.3488668330550825,0.4038218444721894,0.0779204664341822,1.0,0.5324292206495541,0.3619504025558536,0.1340534963092308,0.9726123626133673,0.0,0.4102513127091026,0.0188933388408972,0.0,0.8568635962213103,0.0,0.0243885331566149,0.0466574788514509,0.024323623532864,0.0,0.0348577354257699,0.4878635162235457,0.0,CC(C)OC(=O)CCC(=O)OC(C)C,2,1.86639794,CC(C)OC(=O)CCC(=O)OC(C)C
3446,0.5737013084586404,0.7396068341176145,0.0151744888061917,0.3349838901647218,0.3864366309841879,0.0235816948864559,0.0112290769485696,0.0133465268276579,0.3490208285643581,0.4635733635804227,0.0205244918101572,1.0,0.5828220061871573,0.3569803959136832,0.1827685576388846,0.9487162331034776,0.006048062309157,0.4618972271539439,0.0137677125051633,0.0308318529378149,0.8566154371489191,0.0161929921688284,0.018516094171127,0.0832281087273516,0.0349164124699611,0.0052359735152472,0.0348394172475459,0.4879540128421483,0.0888600033695754,CNC(=O)Oc1ccc(C)c(C)c1,1,2.790986052,CNC(=O)Oc1ccc(C)c(C)c1
10512,0.6024027232466656,0.7304858379793772,0.017826956194699,0.345580568992106,0.4646017902027534,0.0118621935246749,0.0110971798901278,0.0201575435696071,0.3473222432761886,0.3458614716640425,0.0103079165089854,1.0,0.574076576929144,0.3572132559649966,0.215400155095964,0.9498892278802246,0.0,0.4637635135805915,0.0161742784791939,0.11088338810444,0.855642632049442,0.0188198835219952,0.02600525587271,0.1631397823725323,0.0377642063739026,0.012091962873991,0.0348050840624892,0.4880209975129248,0.1912959749577474,CC(=O)c1cccc(/N=N/c2ccc(N(C)C)cc2)c1,2,1.744,CC(=O)c1cccc(N=Nc2ccc(N(C)C)cc2)c1
6353,0.5742860641650223,0.7430299390290562,0.002565371444407,0.2862868833152983,0.4849185433887392,0.0,0.0660274874743508,0.0435574378557857,0.354508794013832,0.3165190341437988,0.0184810815636996,1.0,0.5228749104903299,0.3570341055226184,0.1968151131924049,0.9489645288872338,0.0,0.5369958764403051,0.0023275444047341,0.1078679590396907,0.7122023269543795,0.021916218546247,0.020387466322106,0.2363797279541366,0.0391923478606474,0.0130272794573251,0.2040017867918019,0.5355233303386258,0.124298630242473,CN1CCCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,1,2.807921411,CN1CCCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
11721,0.4414440291130197,0.9375693867834104,0.0219244244739602,0.0568376330092937,0.6012370704660785,0.0682079238759071,0.1356937789756499,0.0321044123532649,0.3524263288828949,0.4119180919893052,0.1836239344137535,1.0,0.5318684722094658,0.3567099284316954,0.1594915649499265,0.8690542273937562,0.0223709204212164,0.4020996172346729,0.029654639823279,0.0973549953177641,0.8548399900587343,0.0533605151825897,0.0563127565549985,0.1590041509471128,0.0767704506282041,0.0334035780263761,0.1650644870488478,0.4881052250787704,0.0,Cc1cc(C(C)(C)C)c(OP2COC3(COP(Oc4c(C(C)(C)C)cc(C)cc4C(C)(C)C)OC3)OC2)c(C(C)(C)C)c1,3,2.005288832,Cc1cc(C(C)(C)C)c(OP2COC3(COP(Oc4c(C(C)(C)C)cc(C)cc4C(C)(C)C)OC3)OC2)c(C(C)(C)C)c1
8050,0.5742483957100777,0.7430421968013059,0.0178823808863991,0.2862810319305358,0.5326500266415456,0.0360730931208359,0.0660275990322367,0.0816051508772141,0.3526643780696765,0.319868620300646,0.0090066018551187,1.0,0.5847613909156321,0.3570340974934911,0.1810942303621982,0.9489644966124932,0.0,0.4956827086759705,0.0162245649323826,0.1651313979502701,0.8534075931480966,0.0261458908480025,0.0396719454836247,0.2304959399861586,0.0391923478606474,0.023910046043917,0.204001789677749,0.4881890574767549,0.097024000196578,OCCOCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,2,2.658389917,OCCOCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
3133,0.1101058826760514,0.4913623220961189,0.0,0.2675901175635481,0.1572283478293697,0.0,0.135612804192138,0.0116935227170212,0.352017521867157,0.201976656690979,9.134120781371808e-05,1.0,0.5342357653820416,0.3641010803980112,0.1786252877212478,0.8504291288459339,0.0,0.7612159497037855,0.0278730626245936,0.0,0.2995133171013481,0.0,0.0110001057902603,,,0.0,0.1745070841423667,0.7966578390712271,0.0,SCCS,1,2.894888098,SCCS
13315,0.608955819585131,0.7306577852811876,0.0381836536748549,0.3543070401604817,0.4144714384683956,0.0118621935246749,0.0095971027704169,0.0319209126983176,0.3491614394694358,0.394841389998073,0.0103079165089854,1.0,0.6867251614030679,0.358402019922761,0.2477496316132751,0.955945891022229,0.0,0.5344632290062384,0.0346437743575007,0.0249095518360074,0.8556476398917774,0.0167359490870049,0.0457685766660921,0.0591685266366582,0.0366313342828796,0.0071166576704808,0.034805149917355,0.4880206350828009,0.5002359949568197,Cc1cccc(C(=O)Nc2nnn[nH]2)n1,2,2.31,Cc1cccc(C(=O)Nc2nnn[nH]2)n1
1952,0.442393927301274,0.9362360926817654,0.0156139274332429,0.2404138525214949,0.4340517515699719,0.0345101948086376,0.0665455900391849,0.0166094728161796,0.3490705290916829,0.4609630308530187,0.0443275716449878,1.0,0.6694421739887615,0.3587221079119137,0.2416696364790854,0.957234961488458,0.0096894629596667,0.3800794869297492,0.0141664122411594,0.0236892679203112,0.8566622075692772,0.0287429705797865,0.0358572699174169,0.0559300506036479,0.0239506741958061,0.0074047847574889,0.2040281851103768,0.4879067891699656,0.0,CC(C)(C)c1ccc(C(=O)OCC(Cl)(Cl)Cl)o1,2,1.874454275,CC(C)(C)c1ccc(C(=O)OCC(Cl)(Cl)Cl)o1
4704,0.609031382248509,0.7395664027917395,0.0326688968506898,0.1183319286002197,0.4349101253687102,0.0109284999221816,0.1356842639014981,0.0424290967653382,0.3545015983190537,0.3744411535427756,0.0350977956233512,1.0,0.7572223881935392,0.3627461307927151,0.2286748127246002,0.8493124591963853,0.0,0.4230777511138657,0.0478152332034266,0.1114561954539778,0.8557459944008509,0.0250125535704988,0.0601979570818149,0.0336816107903953,0.0095048313534425,0.0195688058078181,0.174510581556252,0.4880121823307469,0.4442089386345365,Cc1nnc(SCCCSc2nnnn2C)o1,1,2.736171727,Cc1nnc(SCCCSc2nnnn2C)o1
93,0.5818454956663659,0.9361525757683906,0.038920010293157,0.2657277947931578,0.4732061892390306,0.0243615874488421,0.0111304976359677,0.0161239849026908,0.3468508420700091,0.4929815159711274,0.0775542465929575,1.0,0.6325924695280488,0.3570828000381446,0.1698975400541992,0.9493463425833798,0.0151484567601174,0.5251539542045384,0.0353118658070077,0.079509350596697,0.9953575780294178,0.0115350784838378,0.0429520577480804,0.0868935790356436,0.0673185671052542,0.0045344860777466,0.0349775755162665,0.485227540229879,0.1806851052256041,CCC(C)Nc1c([N+](=O)[O-])cc(C(C)(C)C)cc1[N+](=O)[O-],2,2.372023264,CCC(C)Nc1c([N+](=O)[O-])cc(C(C)(C)C)cc1[N+](=O)[O-]
9116,0.6024075515051639,0.744333262224144,0.0509788396444901,0.2900072763884629,0.5189086230559208,0.0354438884111308,0.0109442990795773,0.0352515039753871,0.3472303634601695,0.4441380979942702,0.0192231771562905,1.0,0.6736182469306986,0.3573415323403369,0.2419113665225954,0.9507499857592722,0.0176007912715344,0.3783363515971134,0.0462527612650634,0.024880933399369,0.8560441699411729,0.0469257332671627,0.0575834139040532,0.1788273654272938,0.1299427015897528,0.021912709509172,0.0348288711540601,0.4879692336528399,0.235643643775651,COc1ccccc1N=NC(C(C)=O)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1,2,2.125607187,COc1ccccc1N=NC(C(C)=O)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1
5936,0.5770286976873586,0.7228400043860593,0.0187533403274015,0.2675787602797222,0.3207102610655415,0.0,0.1359436178435774,0.01517726340069,0.3488613821119137,0.4027911461589163,9.134120781371808e-05,1.0,0.7793654527638874,0.3659711629251547,0.3775237618064926,0.8452298938512249,0.0,0.5538937282028267,0.051593900971606,0.0,0.6123157935906802,0.0179449798006093,0.0369898002945446,,0.0217606316467063,0.0034008645583099,0.1745299390762376,0.5350440796255194,0.4093623082597296,S=c1[nH]c(=S)[nH]c(=S)[nH]1,2,1.918649592,S=c1[nH]c(=S)[nH]c(=S)[nH]1
4635,0.5736005683276593,0.7522477103223478,0.0262871394920722,0.3222205882990923,0.4684154730716641,0.0363584774466237,0.011624990964039,0.0171051647851753,0.3472833850382922,0.4024598218964845,0.0192231771562905,1.0,0.5857569288241865,0.3568430532530389,0.2561897589274761,0.94803124184262,0.0059250464290919,0.5352741568087005,0.0238501463694976,0.1021901505135409,0.8558278335308674,0.0241425808718403,0.0241825339876568,0.2690803582380411,0.1158873244293071,0.0112819549522427,0.034843112311064,0.4879126374403036,0.0647303151937302,O=C(O)Cc1ccc2c(c1)C(=O)c1ccccc1CN2,2,2.518487943,O=C(O)Cc1ccc2c(c1)C(=O)c1ccccc1CN2
5883,0.5815761061990787,0.7504319323343653,0.0422573685148161,0.3297240538010564,0.4248060739525838,0.0602587725328258,0.0111211746026711,0.0294573398625974,0.3468509024524973,0.4703485223289817,9.134120781371808e-05,1.0,0.6836617559158558,0.3570680870514325,0.2695048520068882,0.9491617792929452,0.0223821181532677,0.4102380611449459,0.0383398286668701,0.0265388823119662,0.9952014710245024,0.0103605389184842,0.0414250674228087,0.1045351510546594,0.0654095241471157,0.0052359735152472,0.0349651328191097,0.4852841367217909,0.0790537352489522,COC(=O)c1ccc(C(=O)O)cc1[N+](=O)[O-],2,1.912992934,COC(=O)c1ccc(C(=O)O)cc1[N+](=O)[O-]
3793,0.5776312895986748,0.7304756771385136,0.0250084126764187,0.2944584208099335,0.4351102690183057,0.011719501361781,0.0055430854272032,0.0417040505699742,0.3524233994626535,0.4126566024798681,0.0498729030598057,1.0,0.5898482975195597,0.3622026552341105,0.1374586067816575,0.9744359393878842,0.0,0.4093231563224679,0.022689966056644,0.0836950248833439,0.8536021810593367,0.011912857576339,0.0404289913299475,0.0277427029091172,0.0345428495674741,0.0024334605870882,0.0347572885123704,0.4882208603781258,0.3778111063383513,CCN(CC)c1nc(NC(C)C)nc(OC)n1,2,2.432041168,CCN(CC)c1nc(NC(C)C)nc(OC)n1
5063,0.5740467308690078,0.7456306304707406,0.0116946099487321,0.2906391579827421,0.4720744356031698,0.0235816948864559,0.0660644994908358,0.037895662698422,0.3491029707961348,0.3988918808705847,0.038731355634728,1.0,0.6037696889683546,0.3572245864547299,0.1831027399360699,0.9499800011953128,0.0,0.4106297194532091,0.0106104416228156,0.1335915457694328,0.8565188055051213,0.0094099417609976,0.0311880015751206,0.153781961918753,0.0239506741958061,0.0060459814369954,0.2040105771632109,0.4879541693302862,0.0655208690225952,CCCCOC(=O)Cc1ccccc1N(CCCl)CCCl,0,4.220462443,CCCCOC(=O)Cc1ccccc1N(CCCl)CCCl
1944,0.5741526523527474,0.940109848878729,0.0116946099487321,0.0288911966835734,0.4350534894764356,0.02248664393561,0.1357896314603753,0.0190326016273494,0.3514786073346895,0.4392694728830417,9.134120781371808e-05,0.8541819016023152,0.7874099176931165,0.3574704320107979,0.2771011871690494,0.8683008215090263,0.0074638006036194,0.4387770847148046,0.0141340852355381,0.0219728006738215,0.854203003937022,0.0109890109890109,0.0437328609713648,0.0843463610442888,0.009937452469845,0.0060459814369954,0.2040224652829662,0.4881488361046843,0.0736069392121478,CN(C)P(=O)(OC=C(Cl)Cl)c1ccc(Cl)cc1,2,2.798700355,CN(C)P(=O)(OC=C(Cl)Cl)c1ccc(Cl)cc1
9825,0.5740523210228348,0.9352117487681032,0.0153486806943922,0.1195364840748215,0.5057558029923398,0.0353011962482369,0.1355940230042397,0.0233606237428866,0.3490854453399525,0.4738465129146947,0.04548751908293,1.0,0.6975035584851011,0.3572206600469494,0.264005500247563,0.8506985539336392,0.006048062309157,0.3877984200393977,0.0230132361128571,0.1046766876708349,0.8566553314720552,0.0676633934854057,0.0447636322652834,0.1653277513731889,0.0791213969153528,0.0346413337904183,0.2040106146254893,0.4879386448717064,0.0528901641962879,CN(Sc1ccc(Cl)c(Cl)c1)C(=O)Oc1cccc2c1OC(C)(C)C2,0,4.202282292,CN(Sc1ccc(Cl)c(Cl)c1)C(=O)Oc1cccc2c1OC(C)(C)C2
5183,0.4422525545485063,0.9349715049673218,0.0147667214315406,0.0239803940317701,0.3331273529208275,0.0244962839219488,0.6409918266580927,0.0194207257103096,0.3472796716765711,0.3931640721805486,0.0569409394767236,1.0,0.5479530883725603,0.3620083098879596,0.1430151355113654,0.4899022397643874,0.0139390557543935,0.5803254138125569,0.013397747885275,0.0634107649341774,0.8556536390321428,0.0,0.0181863625168652,0.0213118718430335,,0.0,0.1399223541253876,0.4879530531580378,0.0,C[Si](C)(C)CCCC(=O)O,2,1.7280000000000002,C[Si](C)(C)CCCC(=O)O
1456,0.5740555820659468,0.7585027778887184,0.0116946099487321,0.292186298395975,0.4637838217446653,0.0235816948864559,0.0660246100463162,0.0369049006247674,0.3490140948660143,0.3627561568534156,0.0307410671113289,1.0,0.5786773284199106,0.3569869398244264,0.1795591581342435,0.9488039565194744,0.0,0.494744713205548,0.0106104416228156,0.082458386235594,0.855662813510391,0.0051802694592421,0.0252526315679064,0.1486076414800447,0.0479013483916122,0.0069812980203296,0.2040017851712925,0.4880100073260397,0.0690979212265931,CCOCCN(C(=O)CCl)C(=C(C)C)c1ccccc1,2,2.478459334,CCOCCN(C(=O)CCl)C(=C(C)C)c1ccccc1
11791,0.5761991980680043,0.7614167167019957,0.071644331835547,0.114072999515783,0.5753493393052092,0.1062954867995044,0.1358802277156484,0.090965038913992,0.3488763701938175,0.5447698739058146,0.0658743564012599,1.0,0.7382076873012104,0.3587564469265131,0.2169258441890231,0.8451079314036612,0.0473947085649539,0.444093997343739,0.0842334009805857,0.1100971103294324,0.8578856502757481,0.0983983867807227,0.1025537364785316,0.1063454230020012,0.2450599768884404,0.0955818070392029,0.1745175897024692,0.4876848452284322,0.1698495849999976,COCC1=C(C(=O)OC(C)OC(=O)OC(C)C)N2C(=O)C(NC(=O)C(=NOC)c3csc(N)n3)C2SC1,2,2.144268226,COCC1=C(C(=O)OC(C)OC(=O)OC(C)C)N2C(=O)C(NC(=O)C(=NOC)c3csc(N)n3)C2SC1
1205,0.5959627602042403,0.9361323649323806,0.0238207407114155,0.2536525445231082,0.5061578670329079,0.0243535917590549,0.0117023097102807,0.0263202709174498,0.3531391471861368,0.3903841101796264,0.0489378082471638,1.0,0.575129696710367,0.3566978443566865,0.201706819489642,0.9473511024416014,0.0122404340734424,0.4083215543845125,0.0216123992026005,0.0,0.8537210672505757,0.0240001529812373,0.0333461009114437,0.1981251388706219,0.0463244140048003,0.0167738371240392,0.034757333798742,0.4882127395517081,0.1553313328769148,CC(C)(C)C(O)C(Oc1ccc(-c2ccccc2)cc1)n1cncn1,3,1.653113419,CC(C)(C)C(O)C(Oc1ccc(-c2ccccc2)cc1)n1cncn1
13211,0.4422721314619029,0.7508652188314782,0.0104119242265286,0.3287686504331646,0.3918078371056032,0.0235816948864559,0.0113863012762515,0.0060968568336358,0.3491558671529176,0.427352666719018,0.0197823962175663,1.0,0.5213090162080205,0.3568906914378235,0.2354087453455588,0.9482832392373444,0.0,0.448528874238016,0.0094466694204486,0.024338748829441,0.8566166242616746,0.043832437092494,0.0126683676941536,0.1292671574018215,0.0615483608011545,0.0179323220401807,0.0348393106721551,0.4879543662280794,0.0,CC/C=C1/OC(=O)c2ccccc21,2,2.024,CCC=C1OC(=O)c2ccccc21
8029,0.4413985343421265,0.726076566336229,0.0067578534808685,0.2897843447141551,0.2406707098182033,0.0118621935246749,0.0070505861007633,0.0059087712177403,0.3472496820034606,0.2908472221927744,0.0307410671113289,1.0,0.4669148854654289,0.3608335435489276,0.1070075998095087,0.9673073664889146,0.0,0.5191456852302612,0.0061313553995079,0.0258894014028364,0.8556379380284065,0.0,0.0055244671684059,,0.0145070877644708,0.0,0.0348050374701913,0.4880212242685929,0.0,CC(=O)C(C)C,2,1.4181107430000002,CC(=O)C(C)C
9545,0.5740460855533589,0.9391056157580624,0.0153486806943922,0.2506311527415584,0.4721668042347926,0.0353011962482369,0.0103591029044071,0.0499177060636753,0.3491396275043771,0.3992092743764515,0.0551693573991113,1.0,0.5575892082039148,0.3579079639682419,0.1784641202650617,0.9532904907812996,0.0,0.4154212994900471,0.0139257556437563,0.0856247580235773,0.8565346377709687,0.0766263223615412,0.0265228823424928,0.2169761207355073,0.0525069435678492,0.0551930023890752,0.0348414207117262,0.4879385931435043,0.0713181360656125,COC1C=CC2CCN3CCC4=C(CC(=O)OC4)C23C1,1,2.934731948,COC1C=CC2CCN3CCC4=C(CC(=O)OC4)C23C1
4591,0.6089419512620509,0.7396500249482734,0.0286149765434786,0.3254779456823456,0.3758387573274072,0.0,0.0055494896574509,0.0305662457911208,0.354829961010028,0.3458010571970039,0.0095658209163945,1.0,0.6121723106584304,0.3621011304739111,0.2135214104293992,0.9744337322665024,0.0,0.4598999052398601,0.025962177403423,0.0850512235748803,0.7353853273716965,0.0167359490870049,0.0402143060598512,0.0387262411977756,0.0072535438822354,0.0158267960577882,0.0195469489152251,0.5229658383791044,0.6307996995396751,Cn1ccnc1Cc1nn[nH]n1,2,1.716988535,Cn1ccnc1Cc1nn[nH]n1
7889,0.4404132082439682,0.9356416367024694,0.0109622122369801,0.0270381808953058,0.3842461282242707,0.0328512176329117,0.6409655416827784,0.0348147152773604,0.3524258177424201,0.5159781525419241,0.0396596551298228,1.0,0.6054436344827768,0.3637467082533965,0.1442407887109847,0.4909027291413944,0.00873915549145,0.4864996277890178,0.0238824733751189,0.1131519618702685,0.8539495394743092,0.0,0.0328264376777038,,,0.0,0.1744982660305966,0.4882797866118572,0.0,CCO[Si](CCS)(OCC)OCC,2,1.836,CCO[Si](CCS)(OCC)OCC
13308,0.5761071670015656,0.9389945125110616,0.0319364991389378,0.029993155166494,0.4852714636423983,0.0575097750020518,0.1357824877657196,0.0527063764447742,0.3490406867814917,0.4931032148311242,0.0600894783609775,0.8391747062934254,0.7278738247090712,0.3622057894699828,0.1598202035794872,0.8490252080575426,0.0137371151221802,0.5428974212101391,0.0506743772561555,0.0572634389105794,0.8569211983169907,0.0,0.0720561896174585,0.0129087470659252,0.009937452469845,0.0,0.1745115627782338,0.4876530059896358,0.169237434745218,CCOP(=O)(OCC)N(SN(C)C(=O)O/N=C(/C)SC)C(C)C,1,3.588,CCOP(=O)(OCC)N(SN(C)C(=O)ON=C(C)SC)C(C)C
11466,0.3445405213382204,0.5012734680289649,0.0,0.2933532247087477,0.1572283478293697,0.0,0.0660243272205147,0.0060065829364983,0.3252070566024866,0.2973586881374583,9.134120781371808e-05,1.0,0.564578426954179,0.3565924598297526,0.2766539011032622,0.9468058117079438,0.0,0.5456138344786059,0.0,0.0,0.5815323353293931,0.0,0.0055000528951301,,,0.0,0.2040017789109529,0.7847539611439487,0.0,C#CCCl,1,2.654730619,C#CCCl
4359,0.5765422655906713,0.7569179292707781,0.0308082107721847,0.3201766363161177,0.4273200561298844,0.0,0.0112214963444462,0.0101390340728975,0.3526519233177568,0.3585809739493306,0.0197823962175663,1.0,0.5570410521950523,0.3570313890813313,0.2054627351377091,0.949032569889045,0.0,0.5486730052761335,0.0279520841938901,0.024338748829441,0.7198354658312756,0.0212215737345836,0.0250663794474304,0.1274110939853361,0.0800105242442989,0.0097019896669776,0.0177296315836956,0.5351794241547562,0.2948925302935789,CCc1nc(N)nc(N)c1-c1ccccc1,1,3.230594878,CCc1nc(N)nc(N)c1-c1ccccc1
12012,0.5742297964805185,0.7477724763411093,0.0049367564678635,0.1188478144325017,0.4852359819540959,0.011719501361781,0.1356458067917132,0.032559387698256,0.3529448921017686,0.3539284290139871,0.0145387629168595,1.0,0.6114104805911271,0.3568510232888569,0.2426931601714422,0.8492495065239457,0.0,0.3821690397089121,0.0135665666924085,0.117776370994987,0.8536010325813093,0.0268451656611079,0.0262680103713715,0.2593593745954104,0.0940485987990575,0.0112819549522427,0.2040017890969835,0.4882402610989432,0.0566197537458033,CN(C)CCOC1=Cc2ccccc2Sc2ccc(Cl)cc21,1,3.035243952,CN(C)CCOC1=Cc2ccccc2Sc2ccc(Cl)cc21
3248,0.5736092957941048,0.7448294805876141,0.0313387042498861,0.2799282380977691,0.5684474281628544,0.0696686988939807,0.011783990761379,0.0258754290587776,0.3491741584394797,0.4587197689119693,0.0469045206894423,1.0,0.5728421689174338,0.3567662625345436,0.2407258611794587,0.94766608802617,0.0,0.3816551846914208,0.0284333973886963,0.0499950085155078,0.8561312305869204,0.0928525558772522,0.0466987455702948,0.4682466296706941,0.1507975306973618,0.0419386485947276,0.0348395328642265,0.4879628009271105,0.0365803667730225,O=C(NC(CCc1ccc2c(c1)OCO2)CCc1ccc2c(c1)OCO2)c1cc2ccccc2o1,2,2.071429995,O=C(NC(CCc1ccc2c(c1)OCO2)CCc1ccc2c(c1)OCO2)c1cc2ccccc2o1
12233,0.6089624109684453,0.764134073407973,0.0465211108691779,0.306502994017285,0.5521464001638059,0.0,0.0119581000379733,0.0407063917541088,0.3490852973794525,0.434383038823538,0.0482058353433089,1.0,0.6106076076265726,0.3565302561900382,0.2389380109532504,0.946555309363648,0.0,0.4986995516379462,0.0422082936728865,0.0767670325442437,0.8556897174958589,0.0586886574306397,0.0605505289585266,0.359550208194357,0.135836931736086,0.0231976174669111,0.0348054643164584,0.488019566898524,0.3210963495638141,CCCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)nc2nc[nH]n12,1,3.152781488,CCCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)nc2nc[nH]n12
12696,0.5761587136935715,0.7114022645732047,0.0107088422177794,0.2865462926994525,0.4731319497032525,0.011719501361781,0.0109218001271678,0.0158880257640368,0.3527075814713686,0.3313251995981258,0.0669617955404196,1.0,0.5198855910937862,0.3572750547373596,0.1728733232796253,0.950181071836555,0.0,0.4865887136506597,0.0097160611339595,0.081342667216969,0.8533594746512808,0.0126890169052664,0.020664203170171,0.1209373303529971,0.0048356959214902,0.011818083169926,0.0347526010510409,0.4882402731267278,0.1241887564741176,CCCCCC(C=Cn1ccnc1)OCc1ccccc1,2,2.047393993,CCCCCC(C=Cn1ccnc1)OCc1ccccc1
2970,0.574044276644958,0.7406425870961957,0.0092915536728755,0.3071677817370393,0.4588501790628881,0.0126340903972739,0.0117846673165197,0.0234099256996943,0.3548281951243794,0.3409583075912381,0.0286976568648714,1.0,0.5047801799594007,0.3566238088314176,0.1997050883319893,0.94698509933506,0.0,0.5458607265297679,0.0084301646881341,0.0529704682847307,0.7122892322614096,0.0240253841266042,0.013196194626642,0.2168400486016171,0.0426752498792811,0.0294244363643801,0.0347354131263469,0.4883121149895433,0.0720618125976281,Oc1ccc(-c2ccccc2)cc1CN1CCCC1,0,3.926591083,Oc1ccc(-c2ccccc2)cc1CN1CCCC1
6906,0.5813368258814064,0.777043911014649,0.0201745877788554,0.3076949196355997,0.4710477146017969,0.0109533449808638,0.0124450403907214,0.0048444737368375,0.3491311703308516,0.5057457779427375,9.134120781371808e-05,1.0,0.5973503266020802,0.3559166025126827,0.2974268195888559,0.9436427572970236,0.0,0.0544366252641859,0.0183042689606867,0.0480061007538549,0.9954824773035486,0.0457147621931705,0.0265400032373451,0.2486166438709177,0.1007608521160168,0.0196682746855979,0.0349014659759613,0.4858830995477421,0.1367603152473273,O=[n+]1c2ccccc2n([O-])c2ccc3ccccc3c21,2,1.75438543,O=[n+]1c2ccccc2n([O-])c2ccc3ccccc3c21
9403,0.5776636082430013,0.9412361754551016,0.0639363407826758,0.0315730479565926,0.5238462143949736,0.0679899123434873,0.1359127820200975,0.0568081055873545,0.3467587792338942,0.4498519392170828,0.0175316273635084,1.0,0.7573593153374283,0.3572646711322874,0.2274106381803937,0.8463978780361207,0.0267196045658405,0.4097525487167274,0.0610190190549738,0.0308318529378149,0.8566966615524367,0.0205816928700256,0.08343281990456,0.0990568290826948,0.079828248546726,0.0084794420240837,0.1745499624420462,0.4878709305621372,0.2693086119784903,CCOc1nc(NC)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC)n1,3,1.817270552,CCOc1nc(NC)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC)n1
8602,0.5742336547880889,0.9377190073155168,0.0160810784061442,0.0252044100974809,0.4221260144187039,0.0237243870493498,0.6409754385221129,0.0429563316839131,0.3418035150996846,0.369642854145109,0.0506183260235855,1.0,0.6076999784763409,0.3604377151426388,0.1527698835747196,0.4906520616257729,0.0083347903118127,0.4826065725272638,0.0145902552037499,0.1178427756463531,0.8558269012617075,0.0,0.0327793934049949,0.0268512759476997,0.0036267719411177,0.0,0.1399216246990313,0.4879708541972323,0.1650987321663476,C=C[Si](C)(N(CC)C(C)=O)N(CC)C(C)=O,2,2.323825817,C=C[Si](C)(N(CC)C(C)=O)N(CC)C(C)=O
9668,0.5760726668029792,0.7117927294060423,0.0200676973020051,0.1175497499693831,0.3848811190581802,0.0238309007783555,0.1356864208187698,0.0423822783510416,0.349039767226154,0.4817580420149478,9.134120781371808e-05,1.0,0.7392339036357792,0.3624282466982982,0.2009156758472894,0.8491299140528824,0.006048062309157,0.5416390878033231,0.0363822488820243,0.1315012012343668,0.8568391173726797,0.0063445084526332,0.038499084006766,0.0354520174338669,0.0048356959214902,0.0,0.1745105961875872,0.4876759192101688,0.1856666279690946,CNC(=O)ON=C1CSCCSC1,1,2.74099196,CNC(=O)ON=C1CSCCSC1
4581,0.5911795848614829,0.7395626511060331,0.0129337476988855,0.3232204532879504,0.3721070891315391,0.0,0.0111729739647429,0.0122503963316724,0.3418098951155969,0.2965208804341604,0.0199652727488814,1.0,0.5924837651085177,0.357032044904261,0.1819833419318994,0.949002948904718,0.0,0.5620929341227472,0.0117347030405344,0.0308318529378149,0.8586002490399987,0.0125062767852494,0.0186233780081207,0.0732731466857112,0.0145070877644708,0.0060459814369954,0.034900044986147,0.4858769921502438,0.2034091977549311,Cc1ccccc1CN(C)N=O,1,3.261151802,Cc1ccccc1CN(C)N=O
2905,0.3449006429963908,0.9361478431225252,0.0,0.0209567562800225,0.3398833024598953,0.0,0.6409998571831474,0.0061311122012259,0.353415357053571,0.4290005074877851,9.134120781371808e-05,1.0,0.6943900931639144,0.3574727178357161,0.4069254835039818,0.4905688957022093,0.0059586816922515,0.6117047338622698,0.0,0.0,0.5750165210017504,0.0044862449501523,0.023862098277945,0.0392661070671372,,0.0069812980203296,0.2040575602461791,0.7861763506187995,0.0,Cl[Si](Cl)(Cl)c1ccccc1,2,1.947017182,Cl[Si](Cl)(Cl)c1ccccc1
552,0.5742389212293697,0.7539935555328843,0.0453136443714246,0.3089907145374271,0.5987607130915646,0.117480397943598,0.0112139358871795,0.1182143313220305,0.3488886163722139,0.4475718817003545,0.0285147803335563,1.0,0.5891005161117456,0.3572328917137045,0.1717638373050956,0.949846423992014,0.0118500928581839,0.376438759303118,0.0411127673712756,0.1145268778211588,0.8570917884065201,0.0315409103652178,0.0778616867079582,0.2654917113723471,0.0992825601035617,0.0090689721554932,0.0348858375306763,0.4878635273328758,0.0648065472802055,COc1cc(C(=O)OCCCN2CCCN(CCCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC,2,2.449099354,COc1cc(C(=O)OCCCN2CCCN(CCCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC
11239,0.4428653329778076,0.9586449070552936,0.0423484233654664,0.2373914498539109,0.5686173500699411,0.0835218672195356,0.0108405454283143,0.0474968669247624,0.3471445356678722,0.4092110189902745,0.1340252490930766,1.0,0.5240887027417369,0.3575795875475656,0.1719653114456791,0.9516058526298672,0.0465162688152582,0.4192872920740057,0.0384224421256801,0.1316471404967074,0.8570923451213848,0.0954387587243982,0.0424628724913714,0.3326716048814405,0.1273851611604963,0.0730060164366762,0.0348750944658562,0.4878635129559785,0.0,CCCCC(=O)OC1(C(=O)COC(C)=O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C,2,2.085116576,CCCCC(=O)OC1(C(=O)COC(C)=O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C
8549,0.5765580215371793,0.941236432114254,0.0604564619252162,0.0315792283659248,0.5237975086643513,0.0679899123434873,0.1359126602544841,0.0693313252440763,0.3467425058902403,0.4592586248134662,0.0075075814696544,1.0,0.7573593153374283,0.3583394569040612,0.2274106381803937,0.8464321291209588,0.0267874487286705,0.3930145140972564,0.0578617481726261,0.0887733911941625,0.856036111485178,0.0205816928700256,0.0835352722109425,0.0832301884087508,0.079828248546726,0.0078247811925409,0.1745499625434738,0.4879193941703538,0.2706072632263708,COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ncccc2C(=O)N(C)C)n1,3,1.738158787,COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ncccc2C(=O)N(C)C)n1
8953,0.4414185886825497,0.9388927905099465,0.0104119242265286,0.2445794967740764,0.4253999525329875,0.0235816948864559,0.0096031212006165,0.0125875693584164,0.3488796857102763,0.3153603356744081,0.0701231771308342,1.0,0.463089744505385,0.3586240562045131,0.1282523216128265,0.9567090331421918,0.0,0.3736561191200762,0.0094466694204486,0.0820684711735597,0.855651249040217,0.020429854465896,0.0122017210119443,0.0523940054077374,0.0190096627068851,0.0078539602728708,0.0348067757470618,0.4880103952123399,0.0,C=C(OCC)C1C(C)(C)CC(=O)CC1(C)C,2,1.722423354,C=C(OCC)C1C(C)(C)CC(=O)CC1(C)C
11237,0.574905065948111,0.7449161626540484,0.0206100674993566,0.3365095172170715,0.4859837920503523,0.0218569998443633,0.0112592306626058,0.0101390340728975,0.3544954922615171,0.4007174317327083,0.0205244918101572,1.0,0.581879454895872,0.3571558602534384,0.263650587348202,0.9496165904236444,0.0,0.3958549780697201,0.0186993768071693,0.053162224019951,0.8559340736904099,0.078085758037306,0.0275823981169824,0.2240067347173473,0.0990031865814028,0.0276791118592977,0.0348175362069407,0.487964048905821,0.1179821940843546,Cc1ccc2oc(C=Cc3nc4cc(C)ccc4o3)nc2c1,3,1.4628799469999998,Cc1ccc2oc(C=Cc3nc4cc(C)ccc4o3)nc2c1
1333,0.574133429407566,0.9363794192875994,0.049094400126685,0.1159548854963125,0.5138321756820087,0.0727169548932475,0.1356454664361451,0.0617978418729623,0.3468508766285933,0.4371593034290343,0.0620216568005238,1.0,0.6922155492358743,0.3572139238996689,0.2333518443022171,0.8493476987632284,0.051490827283814,0.521567948391928,0.0536305023257484,0.0207670701090875,0.8561877190088232,0.1349602280765273,0.0555450500284444,0.1206521510791082,0.1719108080460279,0.1427529034332522,0.1745017019160897,0.4878636935887301,0.1027395595221832,CC1(C)SC2C(NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2C1C(=O)O,3,1.577958014,CC1(C)SC2C(NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2C1C(=O)O
12244,0.996523565207774,0.9362597541965908,0.0140659949721886,0.2566508014204211,0.495905578464761,0.06788825373661,0.0109400766012164,0.018946063281924,0.3490665469540949,0.4666677134276664,0.0772851031782487,1.0,0.6007359357484413,0.3572616447152219,0.1810519958524231,0.9500830531559789,0.024135649006374,0.3932935731310736,0.0127619834413893,0.0,0.9966182108280064,0.0280470851629757,0.0361887465384676,0.1519068806078614,0.0362339145096715,0.018871444856078,0.0608763483081506,0.4131882952637692,0.0,CC1CC(OC(=O)COc2cccc(C(F)(F)F)c2)CC(C)(C)C1,2,2.059907839,CC1CC(OC(=O)COc2cccc(C(F)(F)F)c2)CC(C)(C)C1
1558,0.5752105923968618,0.942367339315824,0.041833765513965,0.0312131040814989,0.5697338954926398,0.0562704109817062,0.1359443097042049,0.0370924554399453,0.3467586617762027,0.4494132946995356,0.0641619303138219,1.0,0.7174997659196757,0.3585258781631361,0.2516121134176645,0.844889252981036,0.021187197414275,0.449614890269174,0.0511089958872864,0.0579415382563476,0.8567579621492256,0.1057723755708944,0.0710657683974564,0.3149094914837819,0.2070614259888109,0.1211396121334214,0.2040018009770644,0.487874110573061,0.1105814506505131,CN1C(C(=O)Nc2ccccn2)=C(OC(=O)C23CC4CC(CC(C4)C2)C3)c2sc(Cl)cc2S1(=O)=O,1,3.727589238,CN1C(C(=O)Nc2ccccn2)=C(OC(=O)C23CC4CC(CC(C4)C2)C3)c2sc(Cl)cc2S1(=O)=O
7777,0.6024038025036462,0.9413851856695644,0.0631366416595736,0.0320217076551136,0.4890428747782526,0.0641810172885227,0.1359579524159236,0.0262860389827854,0.3449565794099244,0.4583014298508364,0.0145387629168595,1.0,0.7981135045715284,0.3574201018023932,0.2795032343836811,0.8461019477565445,0.0249454002656345,0.5326552587869424,0.0633034607855461,0.0,0.8553398484573587,0.0220454353243059,0.0673539836669235,0.1503305423350522,0.0377642063739026,0.0112819549522427,0.1745610744548892,0.4878236837961591,0.1596946411317862,Nc1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc1S(=O)(=O)O,3,1.383,Nc1ccc(N=Nc2ccc(S(=O)(=O)O)cc2)cc1S(=O)(=O)O
8892,0.9985713379643056,0.9786978099576584,0.0135157069617371,0.031517296894164,0.5276661952329196,0.2151002944242266,0.1359108990336707,0.0560492623168507,0.3454550743953263,0.5902772021476755,0.0693938025874741,1.0,0.5351123041827937,0.361101389793207,0.3418609440814951,0.8465689220101914,0.056765218116278,0.588982735634464,0.0152727142113108,0.0,0.9984994304911392,0.0,0.1194301596344903,,,0.0,0.1745532059662397,0.4130470573162788,0.0,O=S(=O)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,2,2.485961077,O=S(=O)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
13252,0.5752084316586428,0.9423328319041115,0.0394307092381084,0.0312167002455603,0.492416301009338,0.0453228064925242,0.1359128004806159,0.0362202861747339,0.3468076872179239,0.4398897265835865,0.0073150520623366,1.0,0.7214903942679681,0.3570618228742171,0.2664588514520551,0.846397153456384,0.0215288199674401,0.5302439773111265,0.0387852229665415,0.0822802870857886,0.8557269868698529,0.031132085472433,0.0513785052046429,0.1551914119755363,0.0962106536458378,0.0189045925649498,0.1745499603839128,0.4879309047575665,0.1677371154549015,CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O,1,3.1860000000000004,CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O
5006,0.5732444085565855,0.7099699431053086,0.0103010748431283,0.3396340529193908,0.238286411496581,0.0,0.0094145604241091,0.006678571760182,0.3524582518222575,0.2376506915202239,0.0205244918101572,1.0,0.4544039847809648,0.3585964140223658,0.0948263284200893,0.956664386073736,0.0,0.6141888906899526,0.0093460965140712,0.0286317194552897,0.5749458081815464,0.0,0.0056014002084211,0.0182557251738753,,0.0,0.0174246499382444,0.5357766878864768,0.1757265965606763,CC(C)=CCN,1,2.532244644,CC(C)=CCN
2160,0.5815973071341547,0.7298008496187388,0.0282270037015776,0.2987442327988043,0.4440547744245524,0.012180793724421,0.0660259545100292,0.0287713341972254,0.3472913908535992,0.5177273402501912,0.0199652727488814,1.0,0.7062456127064249,0.3583545087446634,0.2027715703747531,0.955608490106028,0.0048868076169572,0.501952194075802,0.0256101722311021,0.115204977166927,0.9952008599247152,0.0125062767852494,0.0438838561931765,0.0984525852254535,0.011514283189158,0.0046831970833925,0.2040017855619888,0.4852882713711041,0.2799424132554761,CCN(Cc1ccc(Cl)nc1)C(=C[N+](=O)[O-])NC,2,2.235239783,CCN(Cc1ccc(Cl)nc1)C(=C[N+](=O)[O-])NC
3988,0.9965251046495188,0.9361567586282784,0.0142599813931392,0.1188445116778738,0.5932300081956831,0.056168752374829,0.1356459593966639,0.0689941202654596,0.3490800316408887,0.4652747737817395,0.1191393202341765,1.0,0.61007564713268,0.3572453933202574,0.1758024913275098,0.849249136795038,0.0116527067245972,0.411881409941261,0.0220254664966505,0.2427129536535346,0.9966201312672608,0.0445434035933519,0.0588068090063427,0.2753338923446874,0.0532697631171719,0.0296156424732595,0.1745017096628311,0.4131879116490505,0.1030596066159513,CCCCCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,0,4.493409618,CCCCCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
1209,0.4422110929425702,0.9378562677264786,0.0140659949721886,0.0244093053184414,0.3519712866650729,0.0336788742236962,0.1391445986154288,0.0323917621474199,0.3513587370615222,0.4578217618127675,9.134120781371808e-05,0.8715843156631609,0.7074179365173549,0.364104479154669,0.1716556869592825,0.8419576973776671,0.0067472271147498,0.538260572033876,0.0344605879923133,0.1125419484791783,0.8545905761646747,0.0,0.0379887192345342,,,0.0,0.1745783345282703,0.488120529530301,0.0,COP(=O)(OC)SCCSC,0,4.0339542360000005,COP(=O)(OC)SCCSC
590,0.6090211838414328,0.7395653241464513,0.0353649122112472,0.118453128362391,0.4541354161933836,0.0235625903194555,0.1356451652236043,0.0374293154763641,0.3544989168852242,0.3547805419260971,0.0363064265340299,1.0,0.7187008996554253,0.3591566630061395,0.2093501293286582,0.8493948299703252,0.0,0.3683203633007554,0.0411738294930047,0.0840887248973145,0.8551874561674562,0.0188507852378826,0.0526966802796796,0.081686865226884,0.0088235038151023,0.0157305330970243,0.1745016981113242,0.4880047686084325,0.3317973282084318,Cn1nnnc1SCCC/C(O)=N/Cc1ccco1,2,2.750263022,Cn1nnnc1SCCCC(O)=NCc1ccco1
4854,0.5736005225788323,0.9349747107584244,0.0237336447673152,0.2695861608196446,0.4889808781633841,0.047792594482617,0.0107060546187891,0.0498171116252876,0.3532098296562196,0.3816920359797982,0.0758770561877246,1.0,0.5431785009485077,0.3574501624111991,0.1463001756854939,0.9509628035633318,0.0060587090966886,0.3840515843723097,0.0215333776333039,0.0817666756284549,0.8539219983785826,0.0167050473711174,0.0325248452662765,0.1568327095384527,0.0274887336643547,0.018871444856078,0.034779224845897,0.4881878785715291,0.0527016704663131,CC(C)(C)NCC(O)COc1ccccc1OCC1CCCO1,2,2.473155434,CC(C)(C)NCC(O)COc1ccccc1OCC1CCCO1
1016,0.3445558061065419,0.711622385820905,0.0,0.298136003156868,0.2987411711330998,0.0,0.0660271760595395,6.257541731269304e-05,0.3544878623437216,0.3022193771282547,0.0103079165089854,1.0,0.5014019070201389,0.3572276664251506,0.2428284652221077,0.9498289745862872,0.0,0.6034983422067697,0.0,0.0219728006738215,0.5762269581113022,0.0146520146520146,0.005806570764466,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.2040017814055915,0.78574576742827,0.0,Cc1ccc(Cl)cc1,2,1.748661739,Cc1ccc(Cl)cc1
8711,0.4539157669460703,0.935338110909235,0.00730814149132,0.2703625924254524,0.3343196884589607,0.0241847378744765,0.0069033352094026,0.0113866123664087,0.3524182482821885,0.2608346689521426,0.0779204664341822,1.0,0.4668856631917988,0.3610822737730772,0.0918327985214246,0.9686757515657352,0.0,0.5561752571695832,0.0066306280418814,0.0,0.8674304274668461,0.0,0.0127118097036196,,,0.0,0.0356010551882135,0.4829891955914359,0.0,CC(C)(C)OOC(C)(C)C,3,1.164993053,CC(C)(C)OOC(C)(C)C
2655,0.5884678529511873,0.761268433151691,0.024751083750668,0.1184591439785012,0.5001340769362963,0.0118621935246749,0.1356452402409611,0.0536048316220932,0.3491091189993579,0.3706053994130752,0.0173574671168681,1.0,0.7033684257419033,0.3571751273733701,0.2357413003299581,0.8493960110112332,0.0,0.4812243332856792,0.0315439737073687,0.1001106060326903,0.8556432800640839,0.0625181950153441,0.0528676736942133,0.1883203905014039,0.066241818685384,0.0506506569325866,0.2040017900002591,0.4880205531805742,0.2697510429082264,CN(C)CC(=O)N/N=C/c1c(-c2ccc(Cl)cc2)nc2n1CCS2,2,2.658,CN(C)CC(=O)NN=Cc1c(-c2ccc(Cl)cc2)nc2n1CCS2
6233,0.5890391770862109,0.7078018169771633,0.0198262040024545,0.2700931550407743,0.2393144360165433,0.0,0.1358643986369073,0.0123550475592772,0.348939431101894,0.3159823235965741,9.134120781371808e-05,1.0,0.6504507444933588,0.3669739901145039,0.1454698022431574,0.8453308595495902,0.0,0.6372539691686496,0.0295145561322533,0.0308318529378149,0.5899693965182489,0.0,0.0232864535389383,,,0.0,0.1745121526927524,0.5299738328229208,0.5542705471972169,CNC(=S)NN,0,3.845784097,CNC(=S)NN
6842,0.5741707823936129,0.7742260913264575,0.0439201092658207,0.2695991473993326,0.5740298801414874,0.0938987030571421,0.0115897805121214,0.0588809509503098,0.3490877042770007,0.4634309600766717,0.0581377397694748,1.0,0.6059339492921965,0.3569177137957925,0.1944861812095266,0.9483682255545696,0.0179807996880449,0.38070669313478,0.0398484222625311,0.0529704682847307,0.8567119529438875,0.0925110854019644,0.0658637054956278,0.274897352661937,0.4309098945585007,0.0339945093992587,0.0348610023088438,0.4879051406887358,0.0690193767301818,CCOc1c(N)c2c(c(OCC)c1OCC)C(C1c3c(cc4c(c3OC)OCO4)CCN1C)OC2=O,3,1.699402303,CCOc1c(N)c2c(c(OCC)c1OCC)C(C1c3c(cc4c(c3OC)OCO4)CCN1C)OC2=O
8406,0.4413985534208744,0.7070266854018596,0.0067578534808685,0.3751830410977406,0.238286411496581,0.0118621935246749,0.0088458592198189,0.0059087712177403,0.3473468038228253,0.3096981687342262,0.0205244918101572,1.0,0.4924846045054522,0.359125197148869,0.1426021339562097,0.9591182357221492,0.0,0.5255178468111843,0.0061313553995079,0.0,0.8556380090350403,0.0,0.0055613723276655,0.0182557251738753,,0.0,0.0348050375947249,0.4880212247245076,0.0,CC=CC(C)=O,2,1.41973896,CC=CC(C)=O
7567,0.4423137543665163,0.7362627123353563,0.0215245749124091,0.2777198296990005,0.4467212768751571,0.0363584774466237,0.0112511972466861,0.0171051647851753,0.3472597308430765,0.4034087499420011,0.0569382194592989,1.0,0.5163339811206057,0.357022761717713,0.1900615128184775,0.9489473115502364,0.0117990747112911,0.520829966325963,0.0195291032847829,0.0539789362881981,0.8558233512296114,0.0209656213887604,0.0170999150108589,0.2067961296693549,0.066672298307823,0.0308228741382305,0.0348430908883989,0.4879126586488609,0.0,CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1,1,3.230106989,CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1
7788,0.4425979669443474,0.7087101459461792,0.0208238484530572,0.3423295253676619,0.3665534693680611,0.0471633897729119,0.0085815172055694,0.0254887345313112,0.3488614873612083,0.4332654008562733,0.0205244918101572,1.0,0.5686047385017109,0.3593532986793691,0.1668918168108579,0.9601411001063954,0.0118500928581839,0.4127371216855672,0.0188933388408972,0.053162224019951,0.8568331551226881,0.0,0.0242784668276662,0.0488333568813725,0.0048356959214902,0.0,0.0348576956494242,0.4878635213825568,0.0,CCOC(=O)/C=C\C(=O)OCC,2,1.731,CCOC(=O)C=CC(=O)OCC
3776,0.4411646463046541,0.7055616716668465,0.0182703537283002,0.2830669639743325,0.38827470079971,0.0585975068089051,0.0051832445207152,0.0528523521083845,0.6564850535929172,0.3444832607721413,0.0181052058123334,1.0,0.5696490797715638,0.3626574969153791,0.1485805751779242,0.9761935291835296,0.0,0.5001629548309223,0.0165765701047035,0.0,0.8542401499272134,0.0126890169052664,0.0332031309362089,0.0651908414179633,0.0036267719411177,0.0148095695149779,0.0348099843812667,0.4881029594967869,0.0,C1OCC(COCC2COCO2)O1,3,1.567560557,C1OCC(COCC2COCO2)O1
1951,0.4403142729056146,0.7131247536536233,0.0135750905599873,0.283070097139069,0.417960245332947,0.035158504085343,0.0109582288428875,0.0324397864545652,0.6463821010441841,0.3510195468127692,0.0275796855209143,1.0,0.5348602682304017,0.3572363044319718,0.1967234947491724,0.9499630596299228,0.0,0.3831971254772723,0.0123165891417179,0.0280895348853616,0.8538106897725642,0.0362618862146947,0.0192880378543063,0.1522888139167155,0.0215683802248714,0.0260915244672207,0.0347729504182367,0.4881902956583166,0.0,c1cc(OCC2CO2)ccc1CC1CO1,2,1.681917714,c1cc(OCC2CO2)ccc1CC1CO1
2570,0.574050379563287,0.9381897235526828,0.095286921752212,0.2400756401130053,0.6670226063907099,0.1840238217461514,0.0106404604185642,0.1829544256361622,0.352445621351604,0.4014213252954914,0.2992096177804783,1.0,0.5503890763753437,0.357948793663833,0.1485213156576036,0.9534782958733592,0.1045504705991677,0.5157215640502889,0.0864531886999155,0.0814948914008186,0.8547884109553654,0.1987369126380023,0.1014776977893673,0.5956038007526151,0.6554304086766274,0.1457271023227045,0.0348878376503645,0.4880997155074309,0.0233723220458023,C[C@H]1CCC2[C@@H](C)C3C(CC4C5CC=C6CC(O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)CC[C@]6(C)C5CC[C@@]43C)N2C1,2,3.168,CC1CCC2C(C)C3C(CC4C5CC=C6CC(OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7OC7OC(C)C(O)C(O)C7O)CCC6(C)C5CCC43C)N2C1
12293,0.5751578551757823,0.7288375735103152,0.0051901264870642,0.275381791130793,0.4896962063503366,0.0230189902985977,0.0109823702569633,0.0067413735579888,0.3524355918177275,0.4491046859046952,0.0770866991866365,1.0,0.4715484524793247,0.3572480445307566,0.1565955481641999,0.9500485434466688,0.0,0.5085191453403778,0.0047089671521703,0.0530777646239325,0.8533594708323529,0.0115247779118753,0.0141972389549735,0.1815879406096622,0.0190096627068851,0.0139625960406593,0.0347526035475563,0.4882402973231774,0.0603245036038425,CCCCC(CC)COC(C[n+]1ccccc1)c1ccccc1,1,3.096878048,CCCCC(CC)COC(C[n+]1ccccc1)c1ccccc1
7953,0.5758181695048845,0.75393568619238,0.1103743146143035,0.262475483782088,0.7152229474564202,0.1431182191686981,0.0092795150065263,0.229316854470891,0.3488810150064334,0.415872334596522,0.3287795383545295,1.0,0.5727332032914096,0.3591009225599679,0.1358231793987536,0.9591136196259978,0.154644662925534,0.4992959133270989,0.1001418796357823,0.2158229705647044,0.857459466788066,0.0,0.145948678363544,0.3930575449005064,0.0,0.0,0.0349102356143034,0.4879708525537646,0.1674571356514322,C/C=C/C[C@@H](C)[C@@H](O)C1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C,2,2.91,CC=CCC(C)C(O)C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C
4833,0.5754619070136349,0.7647704936183894,0.0167105445475959,0.2949667664909519,0.5589032955465469,0.0,0.0660685092533301,0.01582522396623,0.3528718928373539,0.3784966352872357,0.0294397524574623,1.0,0.5773349822762212,0.3573197608572226,0.2703686800539729,0.9506963882169078,0.0,0.464359064390228,0.015161365636393,0.1201390541191457,0.7186739199747932,0.0602336867468977,0.0400666666572915,0.4521066848714927,0.1913477315872872,0.0253931220353811,0.2040105879311866,0.5352828522529016,0.1617135925186844,CC(C)N=c1cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1,3,1.750955389,CC(C)N=c1cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1
5235,0.6024212709399059,0.9409888920966164,0.0391060789010075,0.0309077010341299,0.5320279753756444,0.0208265225705754,0.1359975160243175,0.0331660859571487,0.3252427351659523,0.3980131458593003,0.037222682373261,1.0,0.6851085369374403,0.3571842803722391,0.2426700174617035,0.8447488728001605,0.0097643157379881,0.4739754967339959,0.0486341840124997,0.1095118428666117,0.8550220018792013,0.0497168942600048,0.0587794148108325,0.1965612083157017,0.0806034363599982,0.0343434181410378,0.1745524971113479,0.4879903933324102,0.2175812799757688,CCN(CCC#N)c1ccc(/N=N/c2nc3ccc(S(C)(=O)=O)cc3s2)c(C)c1,1,3.029,CCN(CCC#N)c1ccc(N=Nc2nc3ccc(S(C)(=O)=O)cc3s2)c(C)c1
11473,0.5835480903383059,0.9401802124468452,0.0683148914269878,0.2620773660216436,0.3857284076184744,0.0487231748976842,0.000283228383513,0.0259452494994658,0.3468741627618048,0.936270976816998,0.0088131358564731,1.0,0.4827784193909291,0.3667945065979411,0.3249153473718913,0.9980038889010836,0.0254141355142923,0.5724192003784052,0.061981645444586,0.0,0.9956715631936848,0.0,0.0714948016310695,,,0.0,0.0350165212771768,0.4852327077474886,0.3831491293071873,O=[N+]([O-])C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-],1,3.1556041880000003,O=[N+]([O-])C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
5950,0.4399115593766707,0.71099633149396,0.00365407074566,0.3142834044470247,0.3805377393215587,0.011719501361781,0.0098124194993696,0.0134201716986649,0.3524033359189278,0.2667987631096404,0.0599066018296624,1.0,0.4275137932016021,0.358375514082404,0.1139025092694431,0.9555646496888932,0.0,0.4970274597274327,0.0033153140209407,0.0289035036829259,0.8532393603350461,0.0,0.0063904528002755,0.0612019171418466,0.0036267719411177,0.0,0.0347525519708451,0.4882404178914467,0.0,CCOCC=C(C)CCC=C(C)C,3,1.3857420809999998,CCOCC=C(C)CCC=C(C)C
1162,0.5959013903749193,0.7500399915456318,0.0617114353015696,0.2605164526320216,0.5131800951570107,0.0824645860211489,0.0063010711220106,0.0582806177712078,0.3468281798777941,0.4769289375285904,0.0669516728516835,1.0,0.7001178945107129,0.3616305274644447,0.2129584712334126,0.9713258957732316,0.0532985971067881,0.4134081485922127,0.0559903737361038,0.0908690051036606,0.8574618801619804,0.0484519159201206,0.0763526676601909,0.0656383383449039,0.1492546136497052,0.0225995512658719,0.0348965310167627,0.487863118431856,0.1507926195911805,CC(=O)OCC1OC(n2ncc(=O)[nH]c2=O)C(OC(C)=O)C1OC(C)=O,3,1.569683861,CC(=O)OCC1OC(n2ncc(=O)[nH]c2=O)C(OC(C)=O)C1OC(C)=O
519,0.4429618794053205,0.709891985936868,0.0312357726795858,0.2831931041408745,0.6642280207183237,0.0707450846593678,0.0087055974104455,0.0376934242552464,0.348870473345598,0.4088073623567433,0.4945230254254706,1.0,0.4330582635370729,0.3608992522540342,0.1070385529267163,0.9679071554138906,0.0060587090966886,0.4140021200841541,0.0283400082613458,0.0842686046560849,0.8571755323584367,0.0,0.0376550029595222,0.2649653581646388,0.0233258526649072,0.0,0.0348772855960735,0.4878630223327069,0.0,CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,3,1.950078407,CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
12332,0.5769655215093088,0.7043270295955432,0.0094182386824758,0.2700093249785742,0.2393144360165433,0.0,0.0660761720693069,0.01144220062262,0.3253489624129285,0.3394239228218088,0.0080257011527572,1.0,0.7369138499073417,0.3622900377574999,0.3251586325193358,0.9749756631977172,0.0053372199503231,0.5089300934657253,0.0085451051525655,0.0,0.723042426486575,0.0,0.0167948324607754,0.0258174941318504,,0.0,0.2040105844975989,0.5348788554195719,0.1753080129333099,N#CC(Cl)CCl,0,3.75089392,N#CC(Cl)CCl
1640,0.5886687862622326,0.7447403906408298,0.0196916011797541,0.28789815109459,0.4162435215102716,0.0237243870493498,0.0106855832795361,0.0181624975932873,0.3418351485896728,0.4005906032884969,0.0103079165089854,1.0,0.6363265782434829,0.3574514837483691,0.2431888721327089,0.9510930633944926,0.0058740282821991,0.5368365037407146,0.0178660584400423,0.0,0.8556814378223477,0.0431742012384725,0.0257628170400148,0.098904941635546,0.0479013483916122,0.0225987318937885,0.0348148112799226,0.4879713573272189,0.177053063064771,CC1=NN(c2ccccc2)C(=O)C1C=O,2,2.45089605,CC1=NN(c2ccccc2)C(=O)C1C=O
13118,0.5742048454640567,0.7042511810401878,0.0218848354084601,0.3099328352929594,0.3331048155923832,0.0,0.0051605612986446,0.0386041924102546,0.3524254269887916,0.2150618471158816,0.0190403006249754,1.0,0.4805789654982734,0.3626286866330059,0.0785299394314273,0.9766117422226038,0.0,0.535730056104611,0.0198559652305094,0.0,0.7118161181287401,0.0,0.0182190515988458,,,0.0,0.0175140707408462,0.5355455777926411,0.3429398162140198,CN(CCCN)CCCN,2,2.02,CN(CCCN)CCCN
12821,0.4413918833837229,0.5239185216177626,0.0067578534808685,0.3033798556424277,0.3315946112636264,0.0118621935246749,0.0087571673291477,0.0064171610508044,0.3417747851343017,0.3385770401378045,0.0576803150518898,1.0,0.4448694091230672,0.3592431181267345,0.120525499581774,0.9597374949028964,0.0,0.539577105706659,0.0061313553995079,0.0,0.8546100917545809,0.0,0.0056693997599707,,,0.0,0.0348049503772099,0.4880212619735075,0.0,CCCCCCC=CC=O,3,1.447771691,CCCCCCC=CC=O
4045,0.4423656323688401,0.7518272563311978,0.0251786456580692,0.2289930976913083,0.5677049435626392,0.0480779788084048,0.2091796495399331,0.0171051647851753,0.3489166934920712,0.424222177054258,0.0273051373346444,1.0,0.5409485232136227,0.356629262425939,0.2724376626771145,0.9469290108746604,0.0237318120901789,0.4455352211629426,0.0228444173057236,0.045456462793207,0.8566758049848939,0.0505226870804548,0.0305537431240354,0.5613922084875443,0.2324732704816692,0.0283256081860868,0.5908965451682892,0.4879104546486128,0.0,O=C1Oc2ccccc2C(=O)C1C(CC(O)c1ccc(-c2ccc(Br)cc2)cc1)c1ccccc1,0,5.951299642,O=C1Oc2ccccc2C(=O)C1C(CC(O)c1ccc(-c2ccc(Br)cc2)cc1)c1ccccc1
3557,0.595630472928989,0.7154088233699297,0.0113541439854312,0.3575767695693992,0.2761059578687784,0.0,0.0085486229577187,0.0103709377474063,0.3545161663876145,0.3049879622454293,0.0205244918101572,1.0,0.5453926297511543,0.3593486031573364,0.1580780220652434,0.9605962671083766,0.0,0.5607863588026611,0.0103015391246565,0.0249095518360074,0.716701042828026,0.0103605389184842,0.0129738524974643,0.0258174941318504,0.0072535438822354,0.0140495912501776,0.0187708671660342,0.5276570786855488,0.3488695467198354,Cc1cc(C)[nH]n1,2,1.722085827,Cc1cc(C)[nH]n1
12683,0.5747657871570662,0.7632042039896062,0.0142916526455393,0.2632406061531865,0.4511018954171435,0.0118621935246749,0.0103656810250728,0.036256624852736,0.3491446423289869,0.3440425201056186,0.0489479309358998,1.0,0.5276914869950755,0.3579265896604123,0.158943953885229,0.953308296227709,0.0,0.5287049614786621,0.0129667211436576,0.1286789733595822,0.8556440137186686,0.0652570658708284,0.0198393824820113,0.1644099242133126,0.1556799309865423,0.0377058661679852,0.0348050618068473,0.4880210579429841,0.1448506927223839,CCc1c(C)[nH]c2c1C(=O)C1CN(C)CCC1C2,1,3.049136937,CCc1c(C)[nH]c2c1C(=O)C1CN(C)CCC1C2
7759,0.577016876279494,0.7443280005385593,0.029485935984481,0.2591524837931899,0.4280484876514906,0.0238309007783555,0.06602538308445,0.0245560014377462,0.3253617251585048,0.4818250714843854,0.026974660569919,1.0,0.7182996555006412,0.3602794682667464,0.2220231197487326,0.965155247124326,0.006048062309157,0.5014247959355116,0.0267523930963883,0.0567212543406513,0.8568401074933316,0.0797141644417841,0.0369499074333099,0.1065497318716011,0.1000555842394354,0.0840239360998509,0.2040017841544227,0.4876758151918168,0.2194132847393769,CNC(=O)ON=C1[C@@H](Cl)[C@@H]2C[C@H](C#N)[C@H]1C2,0,3.98529711,CNC(=O)ON=C1C(Cl)C2CC(C#N)C1C2
5543,0.5740527309667247,0.9363757002106816,0.0080405392030721,0.1171717227897128,0.4464106594959721,0.0118621935246749,0.1356454548800958,0.0235440542921725,0.349145517708804,0.3629577082787038,0.05595257466383,1.0,0.5524368317508852,0.3571999734311415,0.1773903657392424,0.8493399946217005,0.0,0.5089746557494942,0.0163826080709757,0.0780305090196669,0.8556499232502006,0.0096665144093944,0.0197374026388932,0.077814281280868,0.0048356959214902,0.0241884628491329,0.1745016988804922,0.4880208231646398,0.0760222421669269,CC(C)(SC(=O)N1CCCCC1)c1ccccc1,2,2.444734527,CC(C)(SC(=O)N1CCCCC1)c1ccccc1
13113,0.5749346754137254,0.9361520619393294,0.015305132722342,0.2657562443290692,0.5033289134234854,0.0235816948864559,0.0114687463196228,0.0195662915644066,0.349005169069457,0.4252099485604195,0.0584224106444807,1.0,0.5090860638525141,0.3569690729814024,0.1843312160000488,0.9486901245331312,0.0,0.4099379713726642,0.0138862448591081,0.027187367914746,0.8565225127719563,0.0182532148832433,0.0187380602159451,0.2158113315868457,0.0569221389842623,0.012091962873991,0.03484067643511,0.4879502387618201,0.0509513267231631,COC(=O)c1ccccc1/N=C/C(C)Cc1ccc(C(C)(C)C)cc1,2,2.051,COC(=O)c1ccccc1N=CC(C)Cc1ccc(C(C)(C)C)cc1
526,0.4422725384051529,0.9354228653274838,0.0104119242265286,0.2614758139547608,0.3959788544765161,0.0235816948864559,0.0076727394061925,0.0117588753081838,0.3472812810090351,0.3917631357925654,0.0973369732576649,1.0,0.4549299252087643,0.3604148507338995,0.1050752565993122,0.965491338474839,0.0,0.4120601655216361,0.0094466694204486,0.0302896683678868,0.8566081187804057,0.0,0.0120419735000085,0.0406706497816535,0.0029014175528941,0.0,0.0348393212890096,0.4879543434848261,0.0,CCC(C)CCC(C)(CC)OC(C)=O,3,1.426667384,CCC(C)CCC(C)(CC)OC(C)=O
5307,0.5961740799999589,0.7634386770851279,0.0235634117856647,0.3353811278681265,0.4922042902225755,0.0244962839219488,0.0110749330544925,0.0206616962840889,0.3491353466362034,0.4056895096218356,0.0103079165089854,1.0,0.5998845834671794,0.3572498473821595,0.2349404764267005,0.9499978610025158,0.0058633814946676,0.4285542862680712,0.0213789263842244,0.0822802870857886,0.8556574618936732,0.0526656575167341,0.033148796549354,0.1982580853111034,0.0752348684251875,0.0315451182531024,0.0348064473409364,0.4880122036228302,0.174725244410986,Cc1c/c(=N\C(=O)c2ccccc2O)n(-c2ccccc2)n1C,2,2.385,Cc1cc(=NC(=O)c2ccccc2O)n(-c2ccccc2)n1C
353,0.5736910790891085,0.7072165524308075,0.004762564579663,0.2725484808575029,0.3392141055306537,0.0,0.0077787484063926,0.0132945681030514,0.3526118024924903,0.2173204928939387,0.0665955756991949,1.0,0.4251774624717829,0.3608221713618049,0.0948027826510588,0.9675687640542336,0.0,0.6488431907221901,0.0043210430847147,0.0264315859727644,0.5703408944453011,0.0051802694592421,0.0061301433507454,0.0683662632514844,0.0072535438822354,0.0222143542724669,0.0174681010525738,0.5356695368652107,0.1153885657913941,CNC(C)CC1CCCC1,1,2.922126348,CNC(C)CC1CCCC1
8649,0.5769653528716259,0.7070429277457129,0.0094182386824758,0.3748868987102904,0.204328640270571,0.0,0.0091381700021005,6.257541731269304e-05,0.3252815627086129,0.3188331794264981,0.0103079165089854,1.0,0.5303441805156587,0.3587720479994398,0.1896355861576316,0.9577499774268956,0.0,0.5100965144785672,0.0085451051525655,0.0243809785274503,0.723095295826517,0.0,0.0055307126113978,0.0129087470659252,,0.0,0.0177823688372879,0.5348788559971873,0.2082107903580994,C=C(C)C#N,1,2.693125357,C=C(C)C#N
3096,0.4402168515887887,0.7084044664525362,0.00730814149132,0.0951857430656772,0.3333441813002484,0.023439002723562,0.139093202836455,0.0232976815064387,0.3488253805327072,0.360147036781742,9.134120781371808e-05,1.0,0.7425946252695479,0.3671941962731154,0.3129119374553537,0.8341009939096234,0.0,0.3923887823686175,0.0478583358775883,0.0944413632903825,0.853748164501218,0.0,0.0365948914069551,,0.0048356959214902,0.0,0.1753685859960118,0.4881716261026233,0.0,COC(=S)SSC(=S)OC,1,2.950928455,COC(=S)SSC(=S)OC
10867,0.4413984619858353,0.706956489905376,0.0067578534808685,0.3159072787409371,0.238286411496581,0.0118621935246749,0.006443375819982,0.0059087712177403,0.3473440797742158,0.2862553386828518,0.0394734512273189,1.0,0.4669148854654289,0.3614104946710332,0.1070075998095087,0.9700971621013362,0.0,0.5190595970147793,0.0061313553995079,0.0280895348853616,0.8556364045773759,0.0,0.0055613723276655,0.0182557251738753,,0.0,0.0348050366895487,0.4880212255393422,0.0,CCCC(C)=O,2,1.592751935,CCCC(C)=O
7431,0.4422941177747646,0.745175531794957,0.0153724341336922,0.2558195233383311,0.3958099740768455,0.0353011962482369,0.0086302369440227,0.0251164715895361,0.349161439224888,0.3950441307527301,0.0472707405306669,1.0,0.5355225720483052,0.3604416790938675,0.1691758605180305,0.9655783172026248,0.0,0.410123237578805,0.0139473069808372,0.0258894014028364,0.8565363079493923,0.1438786291772333,0.0189367264191818,0.1035684390217323,0.1206974001869901,0.1624752446444823,0.0348412887863249,0.4879397304159686,0.0,CCOC(=O)C1CC2CC1C1OC21,2,1.582986706,CCOC(=O)C1CC2CC1C1OC21
7269,0.5740460668812137,0.7768401093871775,0.0158989687048437,0.2791719110181508,0.5375353736109959,0.0468780054471241,0.0133781922252469,0.0464881756104791,0.352443944543699,0.409744602644299,0.0470873972207573,1.0,0.5482753365513883,0.3551728639314847,0.2018502992017507,0.9398810465160216,0.0,0.3761250273187262,0.0144250282861299,0.0786267279707975,0.8541420719073961,0.0646709453725062,0.0329051363559374,0.3772262560660279,0.2932609500141778,0.0475938148392474,0.0347871726738672,0.488169328698477,0.048714858726373,COc1cc2c3c(c4ccc(OC)c(OC)c4c2cc1OC)CN1CCCC1C3,1,3.782012617,COc1cc2c3c(c4ccc(OC)c(OC)c4c2cc1OC)CN1CCCC1C3
9253,0.5911842142517802,0.7283028704336874,0.0180367782418496,0.359262518951374,0.3394917832241123,0.0,0.0092892928478383,0.0122251909210385,0.3418154452942153,0.3297546776306208,9.134120781371808e-05,1.0,0.6778352537054728,0.3586459879634532,0.2179518565899255,0.9571879678458384,0.0,0.5384819416017668,0.0163646486234083,0.0850512235748803,0.8586005981253699,0.0051802694592421,0.0253053530155811,0.0365114503477506,,0.0054076901935295,0.034900042589303,0.4858769772627354,0.3696634429183871,CN(N=O)c1ccncc1,1,2.8361404830000003,CN(N=O)c1ccncc1
3384,0.4422940232375809,0.707829681630261,0.0140659949721886,0.2995052025112632,0.4382178416363911,0.0353011962482369,0.0070390744014739,0.0261332512556642,0.3491616123086425,0.3896941235694431,0.1043106180022033,1.0,0.4754100944185129,0.3610748544472038,0.1178407188976349,0.9687411893761132,0.0,0.410244992418204,0.0127619834413893,0.0858965422512135,0.8565327521044194,0.0,0.019100130942746,0.0456504191391738,,0.0,0.0348412849487343,0.4879395576312066,0.0,O=C1CCCCCCCCCOCCCCCO1,3,1.5338330430000002,O=C1CCCCCCCCCOCCCCCO1
12275,0.5754872981078634,0.7638457485040407,0.010206061085928,0.1190619272530857,0.3772932041574739,0.0,0.1356417045194574,0.0089048676976804,0.3543529591954777,0.4001660455906977,9.134120781371808e-05,1.0,0.7746009468308658,0.3573564600076139,0.5121083327736633,0.8512078628900698,0.0,0.5887885182029947,0.0194033871518111,0.0,0.7158120540489786,0.0407029010505647,0.0377362253229824,0.0392661070671372,0.088255949006193,0.0172555926999156,0.2040193855071166,0.5354506488812438,0.2109362528192502,Clc1cc(Cl)c2nsnc2c1Cl,2,2.169815889,Clc1cc(Cl)c2nsnc2c1Cl
1662,0.5737592845564345,0.7120944662791997,0.0253647142659197,0.3215407311608043,0.3561902767146697,0.0,0.0106924233614091,0.0132945681030514,0.3526669438017055,0.3166482461600835,9.134120781371808e-05,1.0,0.5387119520169356,0.3574227203428261,0.1541212348202239,0.9510026059468648,0.0,0.601710343620238,0.0230132361128571,0.1070253057093176,0.5861607145405964,0.0125062767852494,0.0181476311518599,0.0797595380646682,0.0048356959214902,0.0060459814369954,0.0174674891519165,0.5356603957261485,0.3105413262881042,NCCNc1ccc(N)cc1,1,2.900835529,NCCNc1ccc(N)cc1
6438,0.5737015307825819,0.7325578827221783,0.0151744888061917,0.2883411669661523,0.4349461682648705,0.0235816948864559,0.0113000179996064,0.0133465268276579,0.3489876786636333,0.4636221562898749,0.0584224106444807,1.0,0.5320154776432555,0.3569666357648982,0.1549793582197415,0.9486484498635204,0.006048062309157,0.4619067009436804,0.0137677125051633,0.0308318529378149,0.8566158248080387,0.0111366982474116,0.0185652643027631,0.1150800755842867,0.0825194830327841,0.0052359735152472,0.0348394367265377,0.4879539544961617,0.0680164712728203,CNC(=O)Oc1cc(C(C)C)cc(C(C)C)c1,1,3.070641763,CNC(=O)Oc1cc(C(C)C)cc(C(C)C)c1
12705,0.5747150198365911,0.7611558726691142,0.0358874878758486,0.3179958699836016,0.3881310727485139,0.0497644647164967,0.0102160883629309,0.0266214226147638,0.3473190123451078,0.4387255236152174,0.0200569444038362,1.0,0.6656165441227379,0.3578534468215802,0.2165693796044419,0.9530756836481254,0.0124829422817768,0.5389990291648149,0.0325604784396831,0.0514484341479737,0.8556593975301102,0.0160413042753415,0.0295647290025032,0.0588194002055743,0.088255949006193,0.0035123978125444,0.0348419198332715,0.4879321373024695,0.0957227071128022,Cc1ncc(CO)c(C(=O)O)c1O,3,1.387776485,Cc1ncc(CO)c(C(=O)O)c1O
826,0.5742286551303273,0.7033420263260504,0.0012826857222035,0.3387009652532671,0.204328640270571,0.0,0.0039121168605302,0.0258805895575799,0.3521601520351289,0.1810069100562439,0.0103079165089854,1.0,0.4370840302300963,0.363699568139772,0.0652144391419954,0.9817813999002696,0.0,0.5301227225801632,0.001163772202367,0.0,0.7117714486121486,0.0,0.0063987647272389,,,0.0,0.0175200390655647,0.5355401341130446,0.2408897288259598,CCN(C)C,2,2.088174687,CCN(C)C
542,0.4413991843958889,0.7455989499548262,0.0067578534808685,0.2967468023814358,0.3401581854073326,0.0118621935246749,0.066027232191746,0.0059087712177403,0.3473626057639627,0.3394162504117126,0.0103079165089854,1.0,0.5922119302685604,0.3572314129606089,0.2648013964693742,0.9497910504093172,0.0,0.5271415295344228,0.0061313553995079,0.024338748829441,0.8556415132394216,0.0115556796277628,0.0115046315418234,0.0716843065406138,0.0345428495674741,0.0060459814369954,0.2040017822462259,0.4880211937769048,0.0,CC(=O)c1ccccc1Cl,2,1.929126865,CC(=O)c1ccccc1Cl
509,0.5766536634220814,0.7554970147551197,0.0371385023456521,0.3101618411199818,0.5203068569225624,0.0353011962482369,0.0112953376914261,0.0619021204559028,0.3491126142679598,0.4095331232578522,0.038731355634728,1.0,0.615603537249208,0.3568686688563863,0.1759369460539194,0.94830442019906,0.0,0.3763017915361809,0.0336955155259424,0.1927187175612301,0.8556836506893609,0.0329714022763946,0.0531358140649328,0.1874618926629219,0.0956728887406726,0.0072551777243946,0.0348096987326828,0.4880024061754275,0.2414251164504905,CCCC(=O)N1CCCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1,2,2.5810145280000003,CCCC(=O)N1CCCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1
5258,0.5748398126490442,0.7337150939891599,0.002565371444407,0.2852112310559516,0.3357135868345908,0.0,0.0059278025667245,0.0446995013400025,0.3524232207926338,0.2294515850497173,0.0383550131047673,1.0,0.4516183269953444,0.3618779478638251,0.0790390110326216,0.9727801313078378,0.0,0.5282531380217911,0.0023275444047341,0.0,0.7128685708984601,0.0,0.0132230182360932,0.0182557251738753,,0.0,0.0175736631692706,0.535481944821213,0.2488987650689641,CCCC(N(C)C)N(C)C,2,2.293,CCCC(N(C)C)N(C)C
12865,0.5741370590810473,0.9379570586798311,0.0116946099487321,0.2565135215812149,0.4577324397094657,0.0235816948864559,0.011091329523955,0.0380852792815151,0.3491514492886857,0.4020467952766914,0.0467216441581272,1.0,0.5236167422284076,0.357159256422844,0.160527153515585,0.9496125895142026,0.0053748415262029,0.4107226495150567,0.0106104416228156,0.0,0.8565244750488455,0.0089724899003046,0.0193287681163259,0.1089205968394194,0.0072535438822354,0.0069812980203296,0.0348393116319648,0.4879541900193416,0.0696166616960946,CCOC(=O)C1(c2ccccc2)CCCN(C)CC1,2,2.653819436,CCOC(=O)C1(c2ccccc2)CCCN(C)CC1
11764,0.574584769673385,0.9377208932258118,0.0233813020843642,0.2432539861725086,0.5017977053773878,0.0590267804788949,0.0110076959366088,0.0669364164157317,0.3491285086599561,0.4113282188078346,0.082840578243527,1.0,0.5554596350807348,0.3572155336277921,0.1720537622033494,0.9498888782642102,0.0058740282821991,0.4135831371481905,0.0212136994666043,0.0561790697707233,0.8565670959004682,0.1862842022452843,0.0328393696852628,0.2317738741967887,0.1401111639669332,0.1589615326860063,0.0348432871127145,0.4879313030749346,0.060038217223709,CC[N+]1(C)C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12,2,2.169504627,CC[N+]1(C)C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12
6641,0.5742298214340027,0.7122592200090814,0.0153486806943922,0.2981357384169563,0.4324982534731403,0.0353011962482369,0.0660273132770763,0.0452724672552553,0.349104129540793,0.4560147098128903,9.134120781371808e-05,1.0,0.6458172670426007,0.3574603566821793,0.194258286492194,0.9509041762195324,0.0,0.3932383673082608,0.0139257556437563,0.0506045201291112,0.8565424882221109,0.0125062767852494,0.0315685790963628,0.1019528427232464,0.011514283189158,0.0060459814369954,0.2040017850855576,0.4879379894505876,0.07301575436691,CN(C)CCOC(=O)COc1ccc(Cl)cc1,2,2.47412696,CN(C)CCOC(=O)COc1ccc(Cl)cc1
6466,0.4423386052048308,0.9580170821091188,0.0295334428630812,0.2377400165651247,0.5170590519305538,0.0489925678438977,0.010922663619868,0.0279292954108352,0.3472381421901176,0.3946638380104719,0.1045851661884732,1.0,0.5003085180322869,0.3574907294389883,0.1679868016736023,0.9512091793012084,0.0114845687697843,0.5263707353538545,0.02679549577055,0.0561790697707233,0.855823670926045,0.0981170403273069,0.0230644988544599,0.2566482605484508,0.0601244384156516,0.0783879313391517,0.0348452601518517,0.4879099271170223,0.0,CC12CCC(=O)C=C1C=CC1C2CCC2(C)C1CCC2(O)CCC(=O)O,2,2.741549151,CC12CCC(=O)C=C1C=CC1C2CCC2(C)C1CCC2(O)CCC(=O)O
5324,0.5760725702115794,0.7291578328538839,0.0237217680476652,0.1184431571128615,0.3993994833628368,0.0355504021401366,0.1356451966040506,0.0371098249748406,0.3490251942898467,0.4818548290549562,0.0287893285198262,1.0,0.7034897919970383,0.361806930568234,0.1731002885716553,0.8493788703367352,0.006048062309157,0.5039413984665382,0.0306100824338643,0.0559991900119529,0.8568556115905477,0.0103605389184842,0.0386003180802079,0.0413969558035082,0.0190096627068851,0.0157079205457417,0.1745016958053779,0.4876695451591473,0.1725443801155695,CCC1OCCS/C1=N\OC(=O)NC,0,4.06,CCC1OCCSC1=NOC(=O)NC
8817,0.5747665209641719,0.9349707934160894,0.008008867950672,0.2631870032131899,0.2693948746824149,0.0237255842306579,0.0036005960650781,0.0444244694088284,0.3524437865333862,0.37549016193993,9.134120781371808e-05,1.0,0.507071056965798,0.3639791196130292,0.0702935890603563,0.983010746863381,0.0,0.5180385328958814,0.0072663924857671,0.0,0.7110138484688711,0.0,0.0125072017329386,,,0.0,0.0347352994339087,0.4883122603420891,0.1856315946346415,C[N+](C)(C)CCO,2,1.353583466,C[N+](C)(C)CCO
11135,0.5742299847468348,0.9365908258154771,0.0197034778994041,0.2518693339771864,0.4747219886832585,0.0362157852837298,0.0110391494186652,0.0494177997402391,0.3491213608636205,0.4084745755281498,0.0549864808677962,1.0,0.5400129141848811,0.3572037625616611,0.1590658463232071,0.9498300475567564,0.0114335506228915,0.4127244292301268,0.0178768341085828,0.0286317194552897,0.8565211329754675,0.0188507852378826,0.0250076249587208,0.1482607961121859,0.0345428495674741,0.0348565215015128,0.0348409350708749,0.487941877657155,0.059147671615325,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1,2,1.862416143,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1
10097,0.9965229685982256,0.9361513293850025,0.0113541439854312,0.2288536286206973,0.41645424172224,0.032587057488373,0.2091795183772308,0.0101390340728975,0.3530980829281162,0.5009362417800256,0.009205005846731,1.0,0.8561951913205198,0.3573609853675381,0.3870690685327759,0.9502806052014682,0.0119117249191058,0.572001812610655,0.0103015391246565,0.0415398620641922,0.9966163911037916,0.0500414288301921,0.0422558513740636,0.0703616016236294,0.071686106072974,0.0141305353580117,0.5908965426705147,0.4131886571373202,0.1709511200158377,FC(F)(F)c1nc2c(Br)cc(Cl)cc2[nH]1,0,4.61999715,FC(F)(F)c1nc2c(Br)cc(Cl)cc2[nH]1
12308,0.5747727245670753,0.7627448970065233,0.0289079356281794,0.2519056772842494,0.553900337059093,0.058740198971799,0.0117401014143795,0.0699015029698188,0.3490163542547796,0.403953691636586,0.0656604808865529,1.0,0.5682886676249158,0.3566232527804318,0.1742484071607415,0.9470056393926516,0.0,0.3752695653416462,0.0262279772274204,0.2164166619989834,0.8565736760682278,0.0848900496824345,0.0459818356732905,0.3658067805443425,0.2801321114800383,0.0480906988419021,0.0348481745553544,0.4879173924247325,0.08635362330679,CCOC1CC2CN3CCc4c([nH]c5cc(OC)ccc45)C3CC2C(C(=O)OC)C1OC,1,3.374126627,CCOC1CC2CN3CCc4c([nH]c5cc(OC)ccc45)C3CC2C(C(=O)OC)C1OC
187,0.5741374739139122,0.9388813719009006,0.0197034778994041,0.1140044660156169,0.4924065139613768,0.0362157852837298,0.1358736239107802,0.0427390015995629,0.3491389987219346,0.4441194536165063,0.0363120696369043,1.0,0.6036786589314267,0.357190694942237,0.2092098714544443,0.8450319574086148,0.0114845687697843,0.4173901517055461,0.0280203300946462,0.0529704682847307,0.8565546428813688,0.0306630375140423,0.0322727978877774,0.1789679415653208,0.0345428495674741,0.0338563526895898,0.1745125526955591,0.4879404485798025,0.0572956100143121,CN1CCCC(OC(=O)C(O)(c2ccccc2)c2cccs2)C1,0,4.219370994,CN1CCCC(OC(=O)C(O)(c2ccccc2)c2cccs2)C1
2455,0.4394250369370456,0.9377184124687054,0.008008867950672,0.2435483410129713,0.5268360814171282,0.0126340903972739,0.0111003735287827,0.0113950958760366,0.3490994328970589,0.2867088940260208,0.1541838515091502,1.0,0.4093706144054425,0.3573509415563982,0.1303950710373839,0.9505552314331226,0.0,0.5909380707143651,0.0072663924857671,0.0,0.711303441878781,0.0706185412242019,0.0058568588084262,0.3361863375759045,0.0924040652758439,0.0727186811885238,0.0347353771778357,0.4883121311606385,0.0,C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)C1CCC2[C@H](C)CCCC(C)C,0,3.962,C=C1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)CCCC(C)C
10096,0.9965965591389792,0.9361512470695604,0.0113541439854312,0.2758487611954029,0.4162647643527839,0.0434494099844974,0.066027239481526,0.0101390340728975,0.3531227048010586,0.5009531037850515,0.009205005846731,1.0,0.7859416198997943,0.3573533567920576,0.3522878469190676,0.950616602307491,0.0176858145172782,0.5717012879693999,0.0103015391246565,0.0265388823119662,0.9966643135004668,0.0464824107998805,0.0422186645170519,0.0785322141342744,0.0668855020008918,0.0146011074366958,0.2040017847834785,0.4131277195888355,0.1710534352380516,Fc1cc2[nH]c(C(F)(F)F)nc2cc1Cl,0,4.440049612,Fc1cc2[nH]c(C(F)(F)F)nc2cc1Cl
2604,0.595632965317664,0.9378582834515116,0.0248223440685682,0.0157234366250407,0.4440460155471915,0.0458234632997346,0.1437066930156078,0.0452900979499791,0.3513585791240916,0.3945873203153581,0.0085801761209257,0.8977573831558088,0.8160518319506119,0.3639116354137218,0.2196409407192009,0.8234995772438135,0.0056513233957859,0.4114801029252898,0.0568021407661499,0.0933109114963534,0.8539143420295422,0.0155408083777263,0.065225552881469,0.0290392185268768,0.0072535438822354,0.014866135620741,0.174916600728666,0.4881643083592059,0.1413137702198389,COCCOc1nnc(CSP(=S)(OC)OC)s1,1,2.968,COCCOc1nnc(CSP(=S)(OC)OC)s1
1577,0.6024021234911074,0.7358107177081867,0.0280646885330271,0.2900086730050393,0.4333320364435296,0.0237243870493498,0.0660273015245864,0.0251122435219955,0.3472814446262173,0.4140423555968133,0.0192231771562905,1.0,0.7128944958912459,0.3574490115505553,0.2339746175804865,0.9509306873073254,0.0118604256569319,0.5244616747799129,0.0254629047610495,0.0528046536116364,0.8558214518182294,0.0125062767852494,0.0368802200262941,0.079052929819259,0.0510179336975878,0.0060459814369954,0.2040017850856806,0.4879712936920963,0.2170299208010415,CNC(=O)C(N=Nc1cccc(Cl)c1)C(C)=O,2,1.860233592,CNC(=O)C(N=Nc1cccc(Cl)c1)C(C)=O
11356,0.5737744290054947,0.9414562644102464,0.0660899859458817,0.0320144099853518,0.6077310500481019,0.0879054043378725,0.1359584369126472,0.0379784305836407,0.3449566987188339,0.4579113865437845,0.07583821472389,1.0,0.6545239098267872,0.3565856194755694,0.2489596289280788,0.8461006879481588,0.0315669451262282,0.5314908917911435,0.0659830103626012,0.0984393644576202,0.856118799957676,0.0694363088988007,0.0736922039775298,0.3857061261072344,0.5265068672033025,0.0218352923459229,0.1745610948195387,0.4878236837961851,0.0593140432344789,Cc1cc(C)c(S(=O)(=O)O)c(C)c1Nc1ccc(Nc2c(C)cc(C)c(S(=O)(=O)O)c2C)c2c1C(=O)c1ccccc1C2=O,2,2.277545587,Cc1cc(C)c(S(=O)(=O)O)c(C)c1Nc1ccc(Nc2c(C)cc(C)c(S(=O)(=O)O)c2C)c2c1C(=O)c1ccccc1C2=O
987,0.4414008811273209,0.9361355368172448,0.0067578534808685,0.2185330105377315,0.2713724998723041,0.0118621935246749,0.2092171752685137,0.0091774948017279,0.3472372716914616,0.3427012552960866,0.026905310614614,1.0,0.6773267710175536,0.3612604734495067,0.262488140084378,0.9677718994023008,0.0042921966811257,0.5436158864111714,0.0061313553995079,0.0,0.8556404922055103,0.0,0.0165561853349848,,,0.0,0.5909052756807116,0.4880212589009741,0.0,CC(C)(Br)C(=O)Br,2,2.438293064,CC(C)(Br)C(=O)Br
2884,0.9965235431580906,0.941075822053583,0.0328787188978404,0.0322059797519904,0.4674251529186281,0.0646775661326344,0.1359166737277017,0.0232507658556339,0.3456488462590169,0.5023342765955385,0.0164287167012539,1.0,0.9891357933034308,0.3573539369830129,0.4180171947268539,0.8461927790406866,0.052721793941279,0.5661278672478225,0.0328406458217345,0.0,0.9966178789264448,0.0493590690785718,0.0721280746713725,,0.1578272880352551,0.012526341759891,0.2040194157192875,0.4131883007511249,0.1286133320197363,O=S(=O)(O)c1c(Cl)c(Cl)c(Cl)c2[nH]c(C(F)(F)F)nc12,1,3.229199085,O=S(=O)(O)c1c(Cl)c(Cl)c(Cl)c2[nH]c(C(F)(F)F)nc12
5026,0.4394276453451911,0.7152869217517338,0.008008867950672,0.3279358045505384,0.3204995855191523,0.0126340903972739,0.0109521607541663,0.0052246875684245,0.3526833900002047,0.3306162500013522,0.0197823962175663,1.0,0.4817984274499101,0.3572307766795147,0.1798932246084694,0.9499285852589746,0.0,0.6122845785166633,0.0072663924857671,0.0,0.712183434482568,0.0125062767852494,0.0058282407308565,0.0808242560400198,0.0072535438822354,0.0060459814369954,0.0347353847933412,0.4883122434524526,0.0,CCc1cccc(O)c1,3,0.888296822,CCc1cccc(O)c1
5432,0.5756118354190274,0.9356394793984336,0.00365407074566,0.2583107684621111,0.3229717203466253,0.0234642423857228,0.0050523638030089,0.0312862770238604,0.3524658694710769,0.3700713527882944,0.029998971518738,1.0,0.5057289998335345,0.3626903305725915,0.0931636082228747,0.9767021719551168,0.0,0.5909401540740544,0.0033153140209407,0.0280895348853616,0.8535953023063956,0.0210353138722318,0.0141287510062579,,,0.0222143542724669,0.0347744749377363,0.4877358250877094,0.1575001969799631,CC[N+]1(CC)CCCO1,1,2.938556415,CC[N+]1(CC)CCCO1
1199,0.5748590674751972,0.941234243499581,0.039664284724559,0.0315735228290701,0.4975086974441511,0.0326887160952503,0.1359127687669633,0.0258145997349021,0.3467979648642786,0.444571045373033,0.0468800386131569,1.0,0.6821355546956659,0.3572082607131568,0.2092758263642857,0.8464001550631924,0.0159353717681372,0.542358340094443,0.0389971444478367,0.105531890009199,0.855727415829078,0.0213495499074952,0.0513084115069393,0.1461466634425793,0.0561754422286741,0.010729178520388,0.1745499600880839,0.4879329718774088,0.2080895876863863,Cc1cccc(Nc2ccncc2S(=O)(=O)NC(=O)NC(C)C)c1,3,1.667051785,Cc1cccc(Nc2ccncc2S(=O)(=O)NC(=O)NC(C)C)c1
3463,0.5771493928846188,0.7545292019978747,0.0833508185039292,0.2841365887378977,0.5539144921737468,0.0608547613685726,0.0109430054704646,0.0618117521676075,0.3468396060517944,0.4273684507418082,0.0376129175121765,1.0,0.6930619677569265,0.3572445072859863,0.2247113407268977,0.9500569610638429,0.0237105185151159,0.4751079302096734,0.0756236418167776,0.1081410700519867,0.856011919791162,0.0370472378935159,0.0812580912733277,0.2373967049473485,0.1425353908629781,0.0119082571927918,0.0348627404354303,0.487863693725546,0.3008989128327096,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1,1,3.402210736,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
4447,0.5749911740544273,0.7569088857867743,0.0344583226112947,0.2838139159987751,0.451088977775312,0.0482206709712987,0.0111489177079209,0.0401619209191721,0.3488876472206511,0.409676724844446,0.0184810815636996,1.0,0.6773267710175536,0.3570662153158407,0.2889925787760931,0.9491195514329186,0.0235871886462672,0.5372303789726827,0.0312638063253174,0.0,0.856022237155105,0.077675149686653,0.0376725684432307,0.1463438213689442,0.1292198691288912,0.0344919648517125,0.0348276438658721,0.4879706078572656,0.1465665943067116,O=C1N=C(O)CC1N1C(=O)c2ccccc2C1=O,3,1.512695067,O=C1N=C(O)CC1N1C(=O)c2ccccc2C1=O
7832,0.5736924787928539,0.7538911363291523,0.004762564579663,0.3234311945964866,0.3765721300780331,0.0,0.0123753813933221,0.0071869615932461,0.3527266475681664,0.3345070092021022,9.134120781371808e-05,1.0,0.4732854174106908,0.3559566766441586,0.2184237793199598,0.9437609589753884,0.0,0.5648844905698532,0.0043210430847147,0.0792762088799273,0.6036346279458694,0.0220989586662641,0.0063213378137114,0.1307316038130467,0.0345428495674741,0.0112819549522427,0.0174684290597772,0.535669454323769,0.0991562054469699,CNc1cccc2ccccc12,2,2.049,CNc1cccc2ccccc12
8729,0.4423771831923049,0.9352061804546092,0.0208238484530572,0.265757527766127,0.4235652297321256,0.0471633897729119,0.0088625705545898,0.0242838692492876,0.3488756347826013,0.4662360358438018,0.0674293429467405,1.0,0.5374817807329962,0.3591426167360285,0.1596160292833697,0.9589813158032886,0.0114845687697843,0.3920043087662513,0.0188933388408972,0.0546706468953372,0.8566266581160921,0.0185316383444945,0.0249441498150573,0.0675443689400208,0.0239506741958061,0.0045344860777466,0.0348469275073839,0.4879091130576922,0.0,CCCCOC(=O)C1=CC(=O)CC(C)(C)O1,3,1.485399096,CCCCOC(=O)C1=CC(=O)CC(C)(C)O1
9661,0.5742287215603985,0.7039060457951587,0.0012826857222035,0.2843359563088976,0.2919750110318114,0.0,0.0069077157018719,0.0258805895575799,0.3524190487012365,0.2005478014040497,0.029998971518738,1.0,0.4202034878762539,0.3609901066515941,0.0758542344630526,0.9683745651992716,0.0,0.5306873373778694,0.001163772202367,0.0,0.7117717698279729,0.0,0.006556602027629,0.0182557251738753,,0.0,0.0175200344166211,0.5355401113055834,0.1542698231398349,CC(C)CCN(C)C,1,2.709345353,CC(C)CCN(C)C
7802,0.5769638196358449,0.7034436020315302,0.0094182386824758,0.0397185656364358,0.204328640270571,0.0,0.2093101846711738,0.0148737054128744,0.325330390695935,,0.0169469019080291,1.0,0.6301908417243794,0.3658834169900068,0.1850633888692465,0.7559062825501731,0.0145430129681443,,0.0085451051525655,0.0,0.723010484181086,0.0,0.0119294773386367,,,0.0,0.5475362642718312,0.5348790176450381,0.2082107903580994,C[As](C)C#N,1,3.418,C[As](C)C#N
7606,0.5747600923538732,0.7573061316709028,0.0180486549614996,0.2617249352234073,0.5022688107926773,0.0243535917590549,0.0117771471715101,0.0417429495110322,0.3418335952441066,0.3668458557394626,0.0369624935745404,1.0,0.5488075416524344,0.3565116811806315,0.1918148513770934,0.9465632521232148,0.0060587090966886,0.3751513401217318,0.0163754242919487,0.1057364132893302,0.8535882418430915,0.0600555914294167,0.0266409626361567,0.3119225232569718,0.1392017962204495,0.0416010217655838,0.0347607476704944,0.4881987253669656,0.1123123311780559,C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12,2,2.718721285,C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12
2228,0.6024077789979085,0.7453043341215028,0.0315524852035867,0.2686743022124621,0.5089851331244635,0.0235816948864559,0.0112462930966801,0.0232977016651541,0.3491256708603278,0.3757839645259109,0.0286976568648714,1.0,0.6122560118731653,0.3571421707551396,0.2362032977884918,0.9497126957395,0.0,0.3750930646021914,0.0286273594224241,0.0524282837148027,0.8556674980689981,0.062466541644889,0.0394752088765792,0.257833055289864,0.1376319420119693,0.0264787616788249,0.0348070743110267,0.4880089527257328,0.2058171607619725,COc1ccc(-c2nc3cc(C4N=NC(=O)CC4C)ccc3[nH]2)cc1,2,2.546515389,COc1ccc(-c2nc3cc(C4N=NC(=O)CC4C)ccc3[nH]2)cc1
1877,0.5736930822831676,0.7416926097035555,0.0195292860112037,0.3358722667123032,0.4370868541422441,0.0244962839219488,0.0113864321584652,0.0181952695447856,0.3491557960525298,0.3712204704139432,9.134120781371808e-05,1.0,0.5689112254311857,0.3570099303694831,0.2342149575363121,0.9488332441507168,0.0,0.5350125301251858,0.0177187909699897,0.079509350596697,0.8556470980488976,0.0188451146673621,0.0180939660963705,0.1794447778928274,0.0654095241471157,0.0122172715355769,0.0348063218900235,0.4880126030093047,0.0694415900420649,CNc1ccc(C(=O)c2ccccc2)cc1O,2,1.812460691,CNc1ccc(C(=O)c2ccccc2)cc1O
13288,0.5740483359714819,0.9591770340039542,0.0738138126249529,0.2327351663401833,0.6303581999667826,0.1346874335183364,0.0099002693121366,0.1205764670167891,0.3488850909912924,0.427193644166867,0.2339449275756225,1.0,0.5471736785425945,0.3591132218270809,0.1498218608619734,0.9591268608154444,0.0988122047000888,0.4189494125066451,0.0669707799788077,0.1850524970121644,0.8569217185040809,0.1993022245719423,0.0752496138663791,0.3642356217433455,0.295044026169991,0.1114371555950412,0.0348878322232657,0.4878634983466153,0.0288620255936232,CCC(C)C(=O)OC1CCC2(C)C3CC(O)C4C5(O)C(CC42OC13O)C1CN2CC(C)CCC2C(C)(O)C1C(O)C5OC(=O)C(C)(O)CC,0,4.364,CCC(C)C(=O)OC1CCC2(C)C3CC(O)C4C5(O)C(CC42OC13O)C1CN2CC(C)CCC2C(C)(O)C1C(O)C5OC(=O)C(C)(O)CC
2294,0.5761014172464811,0.7372268967151566,0.0281082365050772,0.1191744567595466,0.3956110816447488,0.0356930943030305,0.1356642278475598,0.0499425057755308,0.3488555087804159,0.4820271061039531,9.134120781371808e-05,1.0,0.7377269407819909,0.3635354520284021,0.1760372589829293,0.84903449458535,0.006048062309157,0.4981839163716537,0.0345898960147985,0.0924955588134447,0.8568933305331617,0.0,0.0435649485240346,,0.0190096627068851,0.0,0.1745026068927062,0.4876656960513942,0.2593797874044348,CNC(=O)O/N=C(\SC)C(=O)N(C)C,0,4.943031285,CNC(=O)ON=C(SC)C(=O)N(C)C
12858,0.5884546029481383,0.7315545562800881,0.0200676973020051,0.3308745275151146,0.3897503728477042,0.0235816948864559,0.0109437479442005,0.0186747957163672,0.3491630649999151,0.4799198871218761,9.134120781371808e-05,1.0,0.6626339669390842,0.3572336835403791,0.2488950937149207,0.9500137353290145,0.006048062309157,0.4381557786690848,0.0182072879438228,0.024338748829441,0.8565244393549418,0.0167359490870049,0.0258895536268216,0.087452212851544,0.0190096627068851,0.010493695832874,0.0348393951679507,0.4879538726820538,0.1938467812548528,O=C1NN=C(c2ccccc2)CO1,1,2.601505691,O=C1NN=C(c2ccccc2)CO1
8000,0.5740454902085734,0.9363801514380824,0.0122448979591836,0.2526575481877853,0.5638282963130334,0.035158504085343,0.0118213260786311,0.0443918144804161,0.3526247086867345,0.3701550544446816,0.0652030561689679,1.0,0.5082912854867656,0.3568895835890227,0.1925725040289603,0.9482547186817886,0.0055595223406923,0.375356284405668,0.0111097142651891,0.1312881534023699,0.8541225995230498,0.0486263813678973,0.0271513344496217,0.3958484255028762,0.145213076251479,0.0391728101801201,0.0347738451623516,0.4881773929186102,0.0400608886994757,COc1ccc2c(c1)OC(C)(C)C(c1ccccc1)C2c1ccc(OCCN2CCCC2)cc1,2,2.116431258,COc1ccc2c(c1)OC(C)(C)C(c1ccccc1)C2c1ccc(OCCN2CCCC2)cc1
11946,0.5747435940935273,0.7475089974861074,0.0166234486034957,0.2974486899562515,0.4918611453160912,0.0118621935246749,0.0660672313164529,0.0110722843636215,0.3491478895034933,0.3858857325128935,9.134120781371808e-05,1.0,0.6395996812480227,0.3566880340319255,0.3085579807921262,0.947293258581662,0.0,0.5511402426684857,0.0150823440670964,0.0983021682211644,0.8556475152877582,0.0325213010165232,0.0310671992734501,0.2735043099158461,0.0982566894986393,0.0167751599573835,0.2040105803832198,0.4880207251775936,0.1097358639421298,O=C(Nc1ccccc1-c1ccc(Cl)cc1)c1cccnc1Cl,3,1.6605024659999998,O=C(Nc1ccccc1-c1ccc(Cl)cc1)c1cccnc1Cl
10186,0.5741134965775452,0.7523387909875859,0.0128031037827352,0.2830647394736229,0.4742356104736924,0.0118621935246749,0.0114356875515313,0.0303268996769042,0.3491172230289944,0.3574470345378236,0.0877708218941292,1.0,0.5046486303188719,0.3568135358538057,0.147156795728848,0.9479673017268644,0.0,0.5468159635573211,0.0116161706865896,0.024880933399369,0.8556439866370913,0.0377268016211322,0.0199904364381856,0.1573824684346275,0.0894159678076787,0.0285186385738241,0.0348051516753909,0.4880207310513761,0.1260897100396965,CCCCN1CCCC1C(=O)Nc1c(C)cc(C)cc1C,3,1.315224765,CCCCN1CCCC1C(=O)Nc1c(C)cc(C)cc1C
2555,0.4413977870658698,0.7079782018751197,0.0067578534808685,0.3793158967557344,0.2677615743295912,0.0118621935246749,0.0116220931454752,0.0059087712177403,0.3253069419521232,0.3671749135809269,0.0103079165089854,1.0,0.512167990599307,0.3564777867565211,0.2191811315916405,0.946218910240762,0.0,0.5389772188819701,0.0061313553995079,0.0,0.855643124772111,0.0,0.005676062267875,0.0307370380080616,,0.0,0.0348050278784036,0.4880212315834514,0.0,C#CC(=O)/C=C/C,1,3.122,C#CC(=O)C=CC
10664,0.4394279289872487,0.7518559107995875,0.008008867950672,0.2953016309032054,0.3404179848404487,0.0126340903972739,0.0660272604638003,0.0052246875684245,0.3542929411393412,0.340141457210675,0.0205244918101572,1.0,0.5779876282767465,0.3570052046444896,0.2219639716602404,0.9486793126880584,0.0,0.6043374398430269,0.0072663924857671,0.0219728006738215,0.7121842211383203,0.0195360195360195,0.0115989930818074,0.0659836393778577,0.0512502846513989,0.0045344860777466,0.204001782245259,0.4883122370814814,0.0,Cc1cc(O)cc(C)c1Cl,2,1.611626262,Cc1cc(O)cc(C)c1Cl
5786,0.5783297565573482,0.9412544436753342,0.0623844494150715,0.0317878195449897,0.5240682074511455,0.0803386184149734,0.1359128371013782,0.0698551871557119,0.3468305235854961,0.4680372292292045,0.0073150520623366,1.0,0.7502683361642521,0.3574604304486335,0.2186522359930623,0.8463962700967164,0.0159260073335133,0.3849066207061379,0.0596109983656902,0.0311036371654511,0.8552042355334695,0.0215322900275122,0.0840239813975201,0.0918268962215632,0.0593759078265881,0.0087666730836434,0.1745499634013085,0.4879395305950547,0.2262191846553198,COCCOc1ccccc1S(=O)(=O)/N=C(\O)N=c1nc(OC)[nH]c(OC)n1,3,1.616339651,COCCOc1ccccc1S(=O)(=O)N=C(O)N=c1nc(OC)[nH]c(OC)n1
873,0.5742559812787793,0.703354277382776,0.0115837605653318,0.3111073339393456,0.2666720494210046,0.0,0.0050382667933779,0.0324965859004493,0.3524214474120867,0.2072619168612278,0.0095658209163945,1.0,0.4699584163579938,0.3626656822696864,0.0722974045559172,0.9767187121971278,0.0,0.5308363395033756,0.0105098687164382,0.0,0.7117717300598684,0.0,0.0121844953368416,,,0.0,0.0175212180139753,0.535530433187098,0.3276435712526138,CN(C)CCCN,2,1.94603679,CN(C)CCCN
2242,0.4422811737367758,0.7260765663362297,0.0227755893822126,0.2934001609257931,0.2406707098182033,0.0371303743192227,0.00536469162033,0.0225914894434716,0.3472496820034602,0.4298596905080059,0.0193148488112453,1.0,0.5845240895729156,0.3623576988404778,0.1437221208032383,0.9745248890571516,0.0119837555257806,0.5868191569834693,0.0206641403710421,0.0,0.8556552963919538,0.0,0.0165734015052177,,0.0145070877644708,0.0,0.0348404147589244,0.4879395822730165,0.0,C[C@@H](O)C(=O)O,2,1.4052475830000002,CC(O)C(=O)O
8451,0.6045547525373995,0.941810770598534,0.0870326015954393,0.0320135180369845,0.5820597888044705,0.0962715259327841,0.1359997492969142,0.0545548494814439,0.3449565400961817,0.4678963665647679,0.0217624737713825,1.0,0.774835152870087,0.3559197846018903,0.3043310756585621,0.8460837962112401,0.0447068799513688,0.5180410956399522,0.0879941093011978,0.0471268450854866,0.8556604379790853,0.0723597675558714,0.0994606486172732,0.3662947492764721,0.1752453895502374,0.0280277665319481,0.1745704764313784,0.4878236837760792,0.1360959152728747,Nc1ccc(-c2ccc(-n3nc4ccc5c(S(=O)(=O)O)cc(S(=O)(=O)O)cc5c4n3)cc2)cc1S(=O)(=O)O,3,1.783143501,Nc1ccc(-c2ccc(-n3nc4ccc5c(S(=O)(=O)O)cc(S(=O)(=O)O)cc5c4n3)cc2)cc1S(=O)(=O)O
10328,0.5887905350868705,0.941450028571101,0.093485619271957,0.0320384298839572,0.6326407881283648,0.1113444070614346,0.1359586605683477,0.0639005203790542,0.3449568347565628,0.4680427861849541,0.0145387629168595,1.0,0.7098058495465953,0.3566782687113635,0.2764852496433377,0.8461492585324258,0.0467123717250365,0.3776029874647969,0.0908388857958728,0.048677497658882,0.8562384041983254,0.0755549517364428,0.1060141670714224,0.5012866392466581,0.321369220709042,0.0295138807594187,0.1745611025240513,0.4878236838563036,0.1233156904376344,COc1cc(-c2ccc(N/N=C3\C=Cc4c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c4C3=O)c(OC)c2)ccc1N/N=C1\C(=O)C=Cc2ccccc21,3,2.037098706,COc1cc(-c2ccc(NN=C3C(=O)C=Cc4ccccc43)c(OC)c2)ccc1NN=C1C=Cc2c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c2C1=O
7056,0.5746179068839197,0.9391188884080354,0.0208436429858073,0.2639437269074213,0.5149209481649997,0.0237243870493498,0.0114624263067694,0.0485012947349738,0.3489184288587195,0.4102589353163086,0.0286976568648714,1.0,0.5669786959970209,0.3569728294682269,0.195416384587012,0.9487185463406324,0.005497857406268,0.5399709055767381,0.0189112982884646,0.0572634389105794,0.8558499745240847,0.0568642775919594,0.0331536133718918,0.2047226407347862,0.0380193254137702,0.0293153193385307,0.0348150974716979,0.4879712931657439,0.1536810921519068,CCN(CC)CCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O,2,2.431920195,CCN(CC)CCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O
578,0.5749437878564037,0.7579810683713443,0.0165561471921455,0.2926299390304982,0.4729842660926865,0.0243535917590549,0.0660694101367581,0.0173570384158986,0.3542916295551666,0.3851313108727222,0.0295314241124171,1.0,0.6442098564588054,0.3572131506361304,0.2553820464146183,0.9495502806673414,0.0060587090966886,0.3946578194495321,0.0150212819453673,0.0219728006738215,0.8537206747476215,0.0244500360774759,0.030932309007561,0.1423173231567987,0.1049618921238522,0.0115157840980762,0.2040105790545175,0.4882125666398811,0.0599640394573335,Cc1c(Cl)ccc(OC(C)/C(O)=N/c2ccccc2)c1Cl,3,1.635761124,Cc1c(Cl)ccc(OC(C)C(O)=Nc2ccccc2)c1Cl
4757,0.9965231374260524,0.9361524147486322,0.0113541439854312,0.2264175081678284,0.4386921848738424,0.032587057488373,0.2092551557399734,0.0101390340728975,0.3529959437989751,0.5011824586530842,0.009205005846731,1.0,0.8561951913205198,0.357359043125772,0.4973208742316408,0.9495306769441924,0.0119117249191058,0.5746674462346666,0.0103015391246565,0.0195670613903706,0.996616633012458,0.0534290731485759,0.0539079585017937,,0.1578272880352551,0.012526341759891,0.5909140137786214,0.4131886343696358,0.1507269510614239,FC(F)(F)c1nc2c(Cl)c(Br)c(Br)c(Br)c2[nH]1,0,4.940012457,FC(F)(F)c1nc2c(Cl)c(Br)c(Br)c(Br)c2[nH]1
2901,0.5740458510190576,0.7455617802230751,0.0012826857222035,0.3071440256999909,0.3765721300780331,0.0,0.0109607040319203,0.0132945681030514,0.3527269695661729,0.302068224628337,0.0292568759261472,1.0,0.4578751225825699,0.3572200292090062,0.1650048284255365,0.9499660176182646,0.0,0.4718407815088211,0.001163772202367,0.0821443723099485,0.7128397291549275,0.0220989586662641,0.0072869411796686,0.1036069010916893,0.0145070877644708,0.0146495638513971,0.0175028475653211,0.535584931655265,0.1143026140960156,CCN1CCCc2ccccc21,2,1.957806909,CCN1CCCc2ccccc21
8611,0.5749779616735633,0.7407326469002663,0.025847700865021,0.2766424967719471,0.5265069694623461,0.0369876821563288,0.0112720078951765,0.0539991831818257,0.3545063892420396,0.3586900434850177,0.055728576460387,1.0,0.5553613847722813,0.357205664800062,0.1899093961538898,0.9498599141965346,0.0060587090966886,0.3833590516078776,0.0234514466335015,0.0832601366526176,0.8536004325617678,0.0417202326625536,0.0327166680098601,0.2919053122169978,0.0611380429671361,0.0323505142534753,0.0347630930003331,0.4882064951599856,0.0951427182275507,OC1=Nc2cc(OCC(O)CN3CCC(c4ccccc4)CC3)ccc2CC1,2,2.580340964,OC1=Nc2cc(OCC(O)CN3CCC(c4ccccc4)CC3)ccc2CC1
10556,0.577016876279494,0.7443280005385593,0.029485935984481,0.2591524837931899,0.4280484876514906,0.0238309007783555,0.06602538308445,0.0245560014377462,0.3253617251585048,0.4818250714843854,0.026974660569919,1.0,0.7182996555006412,0.3602794682667464,0.2220231197487326,0.965155247124326,0.006048062309157,0.5014247959355116,0.0267523930963883,0.0567212543406513,0.8568401074933316,0.0797141644417841,0.0369499074333099,0.1065497318716011,0.1000555842394354,0.0840239360998509,0.2040017841544227,0.4876758151918168,0.2194132847393769,CNC(=O)O/N=C1/C(Cl)C2CC(C#N)C1C2,0,4.104,CNC(=O)ON=C1C(Cl)C2CC(C#N)C1C2
2936,0.5740484818593903,0.7633837726072414,0.0147983926839406,0.2929197064524367,0.4687705591902011,0.0237243870493498,0.0117034918882646,0.0228158189735044,0.3489242325067526,0.3909650544346509,0.0294397524574623,1.0,0.550395435435406,0.3570662153158411,0.2413711462360957,0.9491195514329184,0.0,0.4875733735652868,0.0134264830013828,0.1293556767914537,0.8558317265238972,0.0626900644751855,0.0191884968059408,0.2325452042774251,0.1322717507634979,0.0282620850298226,0.0348148351326009,0.4879716171930643,0.068128983714532,CC(C)N1C=CC(=C2C(=O)c3ccccc3C2=O)C=C1,2,2.262388891,CC(C)N1C=CC(=C2C(=O)c3ccccc3C2=O)C=C1
8501,0.5747125918275546,0.7423262193289164,0.005103030542964,0.3318654724409969,0.3432561118085586,0.0,0.0119165687493427,0.0051008047451051,0.6232689018560732,0.3373697539747977,9.134120781371808e-05,1.0,0.4883884173433666,0.3563352242823126,0.2620664922052637,0.9456590971008804,0.0,0.5311656212415732,0.0046299455828738,0.0542193706370654,0.7136379151768214,0.0207210778369684,0.0067053290141216,0.1009849977868723,0.0145070877644708,0.010729178520388,0.0175673495130428,0.5354242465454453,0.1262153678681647,c1ccc2cnccc2c1,1,2.55483226,c1ccc2cnccc2c1
1471,0.9965238983645566,0.936153877046682,0.0359033235020487,0.0575310701973541,0.4986622831410594,0.043851043562059,0.1356892580977104,0.0203673015201376,0.3253513449647304,0.4675003028460141,0.0266452920024256,1.0,0.886529112816005,0.357246336752774,0.3173137057534629,0.848736998783682,0.0227456988644418,0.2676145695027623,0.032574845997737,0.0,0.9966560791722155,0.0521274939287657,0.0673890858398865,0.1181873965179905,0.1192486314362752,0.0204178352414557,0.2040105869224932,0.4131883101198063,0.2039889993327159,CC[S+]([O-])c1c(C#N)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N,3,1.7489858230000002,CC[S+]([O-])c1c(C#N)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N
6067,0.5733614077113265,0.9409826227696148,0.0341178566479938,0.0319152269290959,0.3570856179477237,0.0208265225705754,0.1359209544547347,0.0085720004606992,0.3457896678602565,0.4151761172473991,0.0073150520623366,1.0,0.7629751460720374,0.3574441216561113,0.224837873515442,0.8463207072866957,0.0099489743934044,0.5451927497150999,0.0339649072394532,0.024880933399369,0.8550193602169897,0.0109890109890109,0.0297010186014334,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.1745509650115294,0.4879908081678474,0.1956678979121209,Nc1ccc(S(N)(=O)=O)cc1,2,1.644991238,Nc1ccc(S(N)(=O)=O)cc1
4440,0.4428199476483891,0.9378781327622606,0.0177200657178487,0.0307394093350847,0.5325021964816233,0.0448711045117825,0.1357306258009156,6.257541731269304e-05,0.3515938612588146,0.668940601430267,0.0591645062370716,0.8167918401919954,0.5482753365513883,0.3572313176204482,0.2093201557946777,0.8698197785067733,0.007764696462892,0.4708906382913257,0.0196009410750525,0.0,0.8552635853983976,0.0310816167554526,0.0343033192190002,0.2776363807310821,0.0605398370147588,0.0181379443109865,0.1650821955560322,0.4881067403303211,0.0,CCc1ccccc1OP(=O)(Oc1ccccc1CC)Oc1ccccc1CC,3,1.613216833,CCc1ccccc1OP(=O)(Oc1ccccc1CC)Oc1ccccc1CC
1850,0.5740790623910585,0.937989086019948,0.0183416140462004,0.2565985023880826,0.5125578133935911,0.0118621935246749,0.0126030085995242,0.0308352895099682,0.3472859288469455,0.3568806634586156,0.0678968903530615,1.0,0.4953067180036242,0.3558360226393395,0.1635370554860678,0.9431468511070568,0.0053748415262029,0.5390888672217172,0.0166412241159461,0.0,0.855645440735705,0.0208601163312768,0.0184493402039256,0.2506378628264098,0.0531290427330158,0.0112819549522427,0.0348051932714627,0.4880205838046076,0.0922142706777565,CCN(CC)CCC(CC=C(C)C)(C(N)=O)c1cccc2ccccc12,1,3.695927877,CCN(CC)CCC(CC=C(C)C)(C(N)=O)c1cccc2ccccc12
1891,0.4422764396005534,0.7405688853050477,0.0184207921772006,0.2820378216757588,0.4161032618167269,0.0362157852837298,0.0111970987384577,0.0174293772923597,0.3473366554160752,0.4017198202506887,0.0477382879369879,1.0,0.5348602682304017,0.3570449621831513,0.1967234947491724,0.9490325671157748,0.0059250464290919,0.3823807562656971,0.0167130619062157,0.0280895348853616,0.8556694615093604,0.039042879018653,0.0181260432806343,0.1723551915574777,0.0531290427330158,0.022120652255283,0.0348405044820529,0.4879385452023252,0.0,CCC1Cc2cc(CC(=O)O)ccc2O1,2,2.202105237,CCC1Cc2cc(CC(=O)O)ccc2O1
8620,0.9965242452663527,0.9361540643218595,0.017094558482947,0.2754024468274145,0.5341411421611357,0.0443065588501541,0.010998651637874,0.0464677830735412,0.353402453327733,0.4653125300372724,0.0471029246810545,1.0,0.6548722155236648,0.357249520987079,0.2108610459010789,0.9501033869466188,0.0116527067245972,0.4016849561550448,0.0155097789192004,0.0557414047738224,0.9966187094152228,0.0575165145303901,0.0525838798760778,0.2075763925589542,0.0596824975372054,0.0212463502905193,0.0608763648371115,0.413188197886986,0.1872998399712442,FC(F)(F)c1cccc(-n2nc(OCCN3CCCCCC3)c3cccnc32)c1,2,2.606849806,FC(F)(F)c1cccc(-n2nc(OCCN3CCCCCC3)c3cccnc32)c1
11628,0.5765670145999267,0.7129598198226298,0.0258041528929709,0.3650872302771606,0.3397515581940608,0.0257665925783471,0.0097793282192468,0.0221381576324163,0.35238266576247,0.3361890158630076,9.134120781371808e-05,1.0,0.7058237977752084,0.3582411513604512,0.2378284734899595,0.9551419397583026,0.0,0.6165521873085219,0.0234119358488532,0.0,0.7291859049979856,0.0103605389184842,0.0240323458870147,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.0347716438745141,0.4876593286957155,0.2359400491757122,ON=C1C=CC(=NO)C=C1,1,2.473757455,ON=C1C=CC(=NO)C=C1
9374,0.5735991060010301,0.7300810016160417,0.0287891684316791,0.2859336043831112,0.4117369747272149,0.0379022711918217,0.0109632989477197,0.0282725147233228,0.3528230336958106,0.3691653409041343,0.0384466847597222,1.0,0.5809255692045243,0.357220620137972,0.1575800844809111,0.949831385952882,0.0060587090966886,0.6264387620533383,0.0261202205420161,0.0816021877400204,0.7124357962388748,0.0154168328399009,0.0240016339380557,0.1195856307404003,0.0515583029582187,0.0052359735152472,0.0347538949036311,0.488260773207153,0.0808415510886966,CC(C)NCC(O)c1cc(O)cc(O)c1,2,1.79718943,CC(C)NCC(O)c1cc(O)cc(O)c1
10693,0.5780646451950886,0.7520280579792792,0.0162631881074447,0.2937854403477394,0.4472141208406365,0.0,0.0660692494544169,0.0046793881286322,0.3252487581837619,0.3818935666132395,0.0097486974477096,1.0,0.6493562355770981,0.3572675835221598,0.3120366328309416,0.949856229899952,0.0,0.4593515616050743,0.0147554821213699,0.0953940354956168,0.7254395292019845,0.0265535310873126,0.0314997486286224,0.1538160034848929,0.0406773778846502,0.0106436637087767,0.2040105766240281,0.5347430188532765,0.2062146725726414,N#CN=c1ccccn1Cc1c(Cl)cccc1Cl,1,2.745296569,N#CN=c1ccccn1Cc1c(Cl)cccc1Cl
4843,0.5740442844111013,0.712145866805939,0.0049367564678635,0.3194171310767836,0.4215600340635542,0.011719501361781,0.011146788604136,0.0315426080321279,0.3524658694710765,0.2997995645938557,0.0404900950061797,1.0,0.4874610431715134,0.3570643002084097,0.1362647981830058,0.9491513189541012,0.0,0.4999461345578487,0.0044790862233077,0.0286317194552897,0.8532399992926764,0.0125062767852494,0.0136829403367883,0.0837895849570256,0.0048356959214902,0.0060459814369954,0.034752559616633,0.4882403497177656,0.0823461204677553,CCN(CC)CCOCc1ccc(C)cc1,2,2.619973233,CCN(CC)CCOCc1ccc(C)cc1
3269,0.5741329759695637,0.9363785387924108,0.0379817494408044,0.1159550036136553,0.4996307841154958,0.0599401723330797,0.1356454506935887,0.0572802464462035,0.3472192553410904,0.4285805710375907,0.0532892726845338,1.0,0.6848121054380013,0.3574631238413531,0.2240067711345193,0.8493478044572439,0.028494342345041,0.3911895157892833,0.043548068461414,0.0207670701090875,0.8560460553400927,0.1366419066225367,0.0508361115632673,0.0978632197424782,0.0989220627280905,0.1427529034332522,0.1745017009023277,0.4878991679867515,0.111114664501003,CC1(C)SC2C(NC(=O)COc3ccccc3)C(=O)N2C1C(=O)O,2,2.198206165,CC1(C)SC2C(NC(=O)COc3ccccc3)C(=O)N2C1C(=O)O
4849,0.5741391027183089,0.9389421745955556,0.0197034778994041,0.113931412714907,0.5215668322010719,0.0362157852837298,0.1359150763877635,0.0417222219334349,0.3491116557700169,0.4474150171548157,0.0935247009510197,1.0,0.601759678464735,0.3587665634647026,0.2001691014571999,0.8449925737261857,0.0114845687697843,0.415967351592704,0.0381638260807097,0.0809527068308906,0.856555013950867,0.0602447416677475,0.0391588525907474,0.203088763046191,0.0674736962505727,0.0431288562952444,0.1745215315583489,0.4879404126965202,0.0499848466164431,CN1C2CCC(C)(C)C1CC(OC(=O)C(O)(c1cccs1)c1cccs1)C2,2,2.535464408,CN1C2CCC(C)(C)C1CC(OC(=O)C(O)(c1cccs1)c1cccs1)C2
6205,0.4425999286984954,0.7500834715557549,0.0208238484530572,0.3312568746924049,0.4451756617308646,0.0471633897729119,0.0111557771275657,0.0254887345313112,0.3415588698487616,0.4368637105649672,9.134120781371808e-05,1.0,0.5527900597745026,0.3570628316756536,0.2228998333201048,0.9490914497277206,0.0118500928581839,0.4183652089134358,0.0188933388408972,0.0,0.8568403420649521,0.0084593446035109,0.0248337014561861,0.1389262223236447,0.0575264994862477,0.0060459814369954,0.0348577563423121,0.4878635238502072,0.0,C=CCOC(=O)c1ccccc1C(=O)OCC=C,2,2.441032548,C=CCOC(=O)c1ccccc1C(=O)OCC=C
11110,0.4429139286451415,0.9409866028911128,0.0337892674043429,0.030908504649494,0.4742790943835282,0.0564131031446001,0.1359830904659263,0.0324344513449005,0.3456172698721401,0.3960601907266933,0.0357384911880792,1.0,0.687164352188419,0.3572251715348794,0.2639320989527645,0.8447495065743601,0.0328594408639949,0.5180955132678922,0.0336667804098345,0.1078852891568275,0.8561436499293128,0.0278428357130337,0.0418959405284849,0.1863271046615632,0.1298698159278837,0.0163431506514807,0.2040017891023961,0.4879163427724055,0.0,CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1,3,1.641834881,CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1
6855,0.4411929199308011,0.9378632861983738,0.0146162829826401,0.0212426735867348,0.4451266913769178,0.0452961922260398,0.1429066522901002,0.0216241393385331,0.3417634564337282,0.4690130656006794,0.0095658209163945,0.8746493273787714,0.6570995723268998,0.35720103925198,0.2020298209608471,0.826988588698159,0.006668792743928,0.3802321509108184,0.028311273145238,0.1138594016543095,0.8542582311835344,0.0126890169052664,0.0385121341728326,0.0991158672616313,0.0239506741958061,0.0052359735152472,0.1748346630573954,0.4881490972208415,0.0,C=CCc1ccc(OP(=S)(OC)OC)c(OC)c1,1,3.0619121660000004,C=CCc1ccc(OP(=S)(OC)OC)c(OC)c1
2402,0.57639757372329,0.74674139756134,0.0156020507135929,0.2957564325551391,0.5127763584678665,0.0119687072536806,0.0661505710475935,0.0154914743803912,0.3544765250598044,0.3607871283691759,0.0194977253425604,1.0,0.7015431411968723,0.357228340525889,0.3154978366211398,0.9497160224852762,0.0,0.4679124315387071,0.014155636572619,0.1688152703174121,0.8543204756349516,0.0367900944679715,0.0509827336764379,0.2435665224640263,0.0776914813722739,0.0163957748364856,0.2040281690171058,0.4877343317050286,0.1501433710224773,Clc1ccc(CO/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1,2,2.242011046,Clc1ccc(CON=C(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
3876,0.5745830632993221,0.9365675793116988,0.0,0.1139314127149067,0.487060242858202,0.011091493833384,0.1359150078364779,0.0310583896178483,0.3555664269648254,0.3651318365150743,0.0563790003980231,1.0,0.5195836936923236,0.357662366007448,0.2005786993101591,0.8449925737261837,0.0,0.524848726555807,0.0202869919721269,0.0951431818916744,0.6044126207379327,0.0477327943119776,0.0211994287621643,0.2615156408574955,0.0666130185854964,0.0524660245201403,0.1745215263481522,0.535455597862131,0.0664388095751754,C[N+]12CCCCC1CCC(=C(c1cccs1)c1cccs1)C2,2,2.448450188,C[N+]12CCCCC1CCC(=C(c1cccs1)c1cccs1)C2
1832,0.5737017480494655,0.93520993175204,0.0188285595518517,0.2656918077959116,0.4386146305594535,0.0353011962482369,0.0660273445952505,0.019008545302206,0.3490083908543168,0.4642668697216097,0.038263808228407,1.0,0.6599802314172856,0.3572179100053881,0.2159623139573286,0.949698525680107,0.006048062309157,0.3879524773339194,0.017083026526104,0.1052329373264391,0.8566427473991892,0.055133404979581,0.0312459872463299,0.0896593703181609,0.0701041921780055,0.0280963668963592,0.2040017850910875,0.4879387194837046,0.0680610999631992,CNC(=O)Oc1ccc(Cl)c2c1OC(C)(C)C2,1,3.0132807460000004,CNC(=O)Oc1ccc(Cl)c2c1OC(C)(C)C2
2283,0.4434229281186983,0.9398470771980778,0.0295334428630812,0.0319700105420623,0.2693948746824149,0.0447245990415352,0.1359161947436558,0.0308306911416913,0.3457795248936999,0.4319627417720036,9.134120781371808e-05,1.0,0.6773267710175535,0.3640638810778998,0.1690462613027897,0.8462621695884244,0.0223112024099417,0.5591736730207839,0.0298054991828451,0.0,0.8550224054750534,0.0,0.0290921118147548,,,0.0,0.1745516849514435,0.4879446771832681,0.0,O=S(=O)(O)CCO,2,1.401858721,O=S(=O)(O)CCO
668,0.5747128211913044,0.7294938776174964,0.0198697519745046,0.3510063769402328,0.3203385613453064,0.0244962839219488,0.0096621871723178,0.0162971983125401,0.3473831282947258,0.4266412955038037,9.134120781371808e-05,1.0,0.6731366453016033,0.3583436426676289,0.258196384633701,0.9555431264955672,0.0059250464290919,0.5407180269477625,0.0180276934681489,0.0542193706370654,0.8556586672964204,0.0051802694592421,0.0179343183870326,0.0508803414741729,0.0145070877644708,0.0054076901935295,0.0348385441531354,0.4879529819319899,0.1382910296302344,O=C(O)c1cccnc1,3,1.250190765,O=C(O)c1cccnc1
11271,0.4425570384392059,0.7303334939475379,0.0236227953839149,0.2984156872427582,0.4851978359988517,0.0471442852059115,0.0089734576047618,0.0179377671254238,0.347349991400073,0.4670921623777123,0.124001673011956,1.0,0.4907463143521802,0.359138885860074,0.1348564171759662,0.959223424291127,0.0059250464290919,0.3993277196739957,0.0214328047269265,0.0265388823119662,0.8564093006713986,0.0213732616280705,0.0248289832589886,0.0829655549763505,0.0239506741958061,0.0067253830972422,0.0348545062248675,0.4878767006200009,0.0,CCCCCCCCCCCCCCOc1ccc(C(=O)O)o1,3,1.636101239,CCCCCCCCCCCCCCOc1ccc(C(=O)O)o1
147,0.5751580409553931,0.7301572857465511,0.0051901264870642,0.276110989988154,0.5135047759311221,0.0230189902985977,0.0112821470406521,0.0067413735579888,0.3527066058329994,0.4492164177790201,0.1135004268357783,1.0,0.4637263354849444,0.3570261358502323,0.15727995277403,0.948964407692889,0.0,0.5082079847107833,0.0047089671521703,0.0819812683068584,0.853359503863887,0.0199841225153863,0.0141699258804173,0.2547629117670233,0.0349164124699611,0.0352416337297921,0.0347526110656378,0.4882402735762825,0.0533800369124339,CCCCCOC(C[n+]1ccccc1)c1ccc(C2CCCCC2)cc1,1,3.149270855,CCCCCOC(C[n+]1ccccc1)c1ccc(C2CCCCC2)cc1
11088,0.4438803028356619,0.941409735978514,0.0430491498248183,0.0320193229149957,0.5701274223862917,0.0641810172885227,0.1359583030303015,0.0262860389827854,0.3449566406239431,0.4561974745540443,0.0145387629168595,1.0,0.6015874179334811,0.3564560104743726,0.2765396268450424,0.8461014499193743,0.0200862138970232,0.5644757053645045,0.0450782133941559,0.0,0.8553421529951122,0.0365064297664867,0.0479342887803539,0.4191830421308632,0.0748347813948061,0.024183925747982,0.1745610865273038,0.4878236837962093,0.0,O=S(=O)(O)c1ccccc1C=Cc1ccc(-c2ccc(C=Cc3ccccc3S(=O)(=O)O)cc2)cc1,3,1.968208363,O=S(=O)(O)c1ccccc1C=Cc1ccc(-c2ccc(C=Cc3ccccc3S(=O)(=O)O)cc2)cc1
3108,0.995656565631166,0.9599272345939454,0.0306854846691343,0.2359706715782379,0.5584565607345149,0.0700306279566051,0.0660248899136598,0.0409719347262379,0.3488568028789099,0.3958447028088685,0.1144341046022268,1.0,0.5853204493935952,0.3575752609067021,0.1933729111590053,0.951577234384967,0.0510897689421075,0.4232891572962342,0.0278407356189723,0.1553364084170186,0.9951933288277066,0.1070600479184813,0.0418285644543455,0.2729000259125053,0.1044780341832055,0.0732760544735952,0.204001790470963,0.413259453207904,0.0,CCCC(=O)OC1(C(=O)CCl)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(=O)CC21C,3,1.902173383,CCCC(=O)OC1(C(=O)CCl)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(=O)CC21C
9053,0.4422710209884355,0.7069603768947752,0.0104119242265286,0.2995910899535662,0.3928925176885941,0.0235816948864559,0.007002125818951,0.0127756549743119,0.3473352793008292,0.3914400770409867,0.0963203294788042,1.0,0.4549299252087643,0.3610596596605116,0.1050752565993122,0.9686932600533644,0.0,0.4099080289800753,0.0094466694204486,0.0302896683678868,0.8565172911259995,0.0,0.0120628724285023,0.0216902242222355,,0.0,0.0348392950077715,0.4879543191924542,0.0,CCCCCCCCCCOC(C)=O,3,1.426667384,CCCCCCCCCCOC(C)=O
10842,0.574274899012871,0.7520172012076118,0.002565371444407,0.1188471779863614,0.479327833799966,0.0,0.1356457832050651,0.0319881960673852,0.3548433686294261,0.3291954064889955,0.0240132426254404,1.0,0.5337932938858592,0.3574209183767378,0.2148367853430102,0.849250640311679,0.0,0.49420382367648,0.0114150248738348,0.1000965409470141,0.7138245735272228,0.0444744708222763,0.0215973628875519,0.2505393142372675,0.0616756505584493,0.0534615975503931,0.1745016996875527,0.5355252518414719,0.1311620417734341,CN1CCC(CN2c3ccccc3Sc3ccccc32)C1,1,3.056961992,CN1CCC(CN2c3ccccc3Sc3ccccc32)C1
5157,0.4427281932068436,0.7568445364601337,0.0368415843544013,0.3291365656843899,0.3686470853775571,0.0724315705674597,0.0086391190972081,0.036829738499663,0.3488367699131265,0.5174767036731631,9.134120781371808e-05,1.0,0.6121723106584304,0.3592742253592184,0.2008973728073657,0.9595184732520662,0.0232830210169199,0.4124393262119209,0.0334261238124315,0.0,0.8568365236912155,0.0,0.0351176786023458,,0.0575264994862477,0.0,0.0348655527066664,0.4878586403120933,0.0,COC(=O)/C(O)=C(\O)C(=O)OC,3,1.3430000000000002,COC(=O)C(O)=C(O)C(=O)OC
6920,0.6153153992341556,0.7291441063366134,0.0322057047843385,0.2830684009096221,0.3573789360756587,0.0128832962891735,0.0072057259886312,0.0172079730346698,0.3413741625250257,0.2983620841374655,0.0469045206894423,1.0,0.6589276956377669,0.3606790672211411,0.171970451169594,0.9670925679720768,0.0,0.591018062852793,0.0292200211921481,0.0214875453274876,0.855695122469119,0.0103605389184842,0.0305036852973528,0.0554854058182344,0.0145070877644708,0.0157079205457417,0.0347619232474376,0.4877001236941788,0.423330692274044,[N-]=[N+]=NC1CCCCC1=NO,2,2.138790301,[N-]=[N+]=NC1CCCCC1=NO
3987,0.574229663339352,0.7527941634881476,0.0049367564678635,0.3173762950399221,0.4771503896452268,0.011719501361781,0.0119517720416004,0.0258805895575799,0.3530540167125299,0.3481669596434174,0.0193148488112453,1.0,0.4966417567150474,0.3565506595685324,0.2009932902838092,0.94663894306796,0.0,0.3858199437706223,0.0044790862233077,0.0529704682847307,0.8536016982047668,0.0216396650564988,0.0135048016780598,0.278558760985624,0.0847490548143754,0.012091962873991,0.0347526447714512,0.4882402785477973,0.0593369257445534,CN(C)CCC=C1c2ccccc2COc2ccccc21,1,3.278882642,CN(C)CCC=C1c2ccccc2COc2ccccc21
9704,0.5742276770609445,0.939052803674418,0.0297986896019319,0.2504057427122569,0.4360184204624727,0.0355865805740247,0.0083799464358332,0.0181022980909506,0.3489078955945563,0.414676599282526,0.0599066018296624,1.0,0.5954433694456781,0.3597266131456473,0.1491183019673373,0.9620731769813168,0.023088001890271,0.554162355741556,0.0270361523679531,0.0,0.8560122713333856,0.0181218493140371,0.0307270106013146,0.0543052532032471,0.0527872598427194,0.0034008645583099,0.0348248252616779,0.4879709926482037,0.1457190650961917,CCC1(C(C)CC(C)C)C(=O)NC(=O)NC1=O,1,3.505697929,CCC1(C(C)CC(C)C)C(=O)NC(=O)NC1=O
13195,0.4402143532906786,0.7042389400441846,0.00730814149132,0.2867630426748638,0.2920513742951754,0.023439002723562,0.0059367334406331,0.0272861578130812,0.3524257668702755,0.2588323872502087,0.0287893285198262,1.0,0.4834678753255075,0.3618790880868219,0.0910319000786499,0.972573180290561,0.0,0.4881686462633711,0.0066306280418814,0.0911107780138282,0.8534548552499295,0.0,0.0122296296972683,0.0182557251738753,,0.0,0.0347667595496187,0.4881716944831343,0.0,COCCC(C)OC,2,1.56,COCCC(C)OC
12861,0.5957549804277058,0.760144646848414,0.0403333399315109,0.3205168357971081,0.4045036153271314,0.0,0.0117534488623057,0.0103709377474063,0.3524454334056714,0.3784820253168094,9.134120781371808e-05,1.0,0.6057949871804893,0.3564642172674555,0.2134730434955156,0.9463104896958529,0.0,0.5641627035156063,0.0365941703633195,0.0471268450854866,0.7346223759712348,0.0222733964948232,0.0377743584505922,0.0887033161588275,0.0575264994862477,0.0087666730836434,0.018782664341459,0.5276510224130606,0.5078801116656089,NNc1nnc(NN)c2ccccc12,1,2.7351653010000003,NNc1nnc(NN)c2ccccc12
4257,0.5736156044029663,0.9392951696132626,0.0182782715414002,0.2557993692369292,0.4205467284594631,0.0237243870493498,0.066027296194146,0.0120055346543455,0.3489283180686414,0.3819639505731286,0.0175561094397937,1.0,0.6775087786183766,0.3571897615949667,0.290806948101471,0.9496459178458848,0.0053748415262029,0.5509548028442319,0.0165837538837305,0.0219728006738215,0.855827967439508,0.1956674948735145,0.0241433430238488,0.1317727174043048,0.0534730385728846,0.1469937765412515,0.2040017842594571,0.4879716182533299,0.0826103354816102,O=C1NC(=O)C2(c3ccc(Cl)cc3)CC12,2,2.155322322,O=C1NC(=O)C2(c3ccc(Cl)cc3)CC12
4693,0.573602609368032,0.7580727983847754,0.0275381539618757,0.2950919008434513,0.4565075183320926,0.0371303743192227,0.0660274147667836,0.0164210811358595,0.3473208205699853,0.4273469111415369,0.0103079165089854,1.0,0.6599802314172856,0.3571802146605288,0.2618184878984246,0.9496066774292452,0.0059250464290919,0.5864284112892151,0.0249851834557568,0.024880933399369,0.8556595504003739,0.0275154693858403,0.029896283410484,0.1653415273959114,0.1143105916217704,0.0105804675147421,0.2040017858599519,0.4879408000307048,0.0679477066371064,Cc1c(Nc2ccccc2C(=O)O)ccc(O)c1Cl,2,2.176649916,Cc1c(Nc2ccccc2C(=O)O)ccc(O)c1Cl
4110,0.4435677902994575,0.7644229694763283,0.0251707278449692,0.3171747038993182,0.4188442453330722,0.0344910902416372,0.0120408571406435,0.0052246875684245,0.3490549563870389,0.4651165420059604,9.134120781371808e-05,1.0,0.5692177801566968,0.3562911458502814,0.312579909970179,0.9452263297686936,0.0055838759325439,0.3767441716752517,0.0228372335266967,0.0736657273974529,0.8580419132405206,0.0468262621450345,0.0253837266303332,0.1516163275474576,0.1055262482315027,0.0156069193669519,0.0348877852451639,0.4877581571162699,0.0,O=c1ccc2cc3ccoc3c(O)c2o1,1,2.624464733,O=c1ccc2cc3ccoc3c(O)c2o1
8898,0.5740563169181996,0.9409728643880866,0.0738652784101031,0.0315949135178178,0.5734120619795043,0.1174415539347828,0.1359166110122655,0.0757188996358664,0.3453526244888809,0.4725317902959847,0.1975105512312674,1.0,0.5882001268323166,0.360900079644277,0.1422614189734948,0.8462426203810091,0.0576361148218593,0.5084887874792756,0.070027477954778,0.0286317194552897,0.8563584870949507,0.0,0.0710325454244906,0.1720083959860202,0.0705467826163804,0.0,0.1745517009515937,0.4878362992944656,0.0365580370244363,CCCCCCCCCCCCCCCCCCN(C(=O)CC(C(=O)O)S(=O)(=O)O)C(CC(=O)O)C(=O)O,3,1.939692782,CCCCCCCCCCCCCCCCCCN(C(=O)CC(C(=O)O)S(=O)(=O)O)C(CC(=O)O)C(=O)O
10781,0.4415756642592892,0.9363726781966328,0.0135157069617371,0.2617515629362901,0.4772709031801875,0.0237243870493498,0.0120103086217706,0.011754967018168,0.3489040830873269,0.3794399533788615,0.0482058353433089,1.0,0.4832207067547864,0.3565101781959855,0.2263102688247538,0.9463620264745152,0.0,0.5301000620447212,0.0122627107990158,0.0973549953177641,0.8558246758501776,0.0340785749554834,0.0119784076168017,0.2460334230665616,0.1510889036489713,0.0146828195105527,0.0348147785112939,0.4879715014725836,0.0,CCC(C)(C)c1ccc2c(c1)C(=O)c1ccccc1C2=O,2,2.2404728030000003,CCC(C)(C)c1ccc2c(c1)C(=O)c1ccccc1C2=O
9567,0.4437624482766136,0.9378674191426108,0.0296799224054316,0.0307396167119007,0.5118608387097201,0.0557996044339642,0.1357305852623541,0.0134201716986649,0.3489885323994642,0.5705305144564011,0.0686389859456524,0.8281194886250774,0.6358475214733954,0.3565310733455417,0.1995008453051829,0.8698207983669918,0.0133485723954359,0.4081669986862637,0.0304520392952712,0.0501023048547095,0.8581007198724762,0.0295157405124193,0.0521807964868783,0.1353837621536656,0.1035216651109652,0.0080127677993056,0.2040017903946356,0.487733929246782,0.0,CCCCOP(=O)(OCCCC)Oc1ccc2c(C)c(Cl)c(=O)oc2c1,1,3.805760772,CCCCOP(=O)(OCCCC)Oc1ccc2c(C)c(Cl)c(=O)oc2c1
651,0.5956361392584746,0.7648871286845943,0.0188879431501019,0.2635808044889657,0.4892672033081742,0.0,0.0119574761556542,0.0402104015493379,0.354846977450222,0.3435933462905778,0.0454203295042605,1.0,0.5286706772879272,0.3564203421171582,0.2076822990486773,0.9460344435269292,0.0,0.5372112749271512,0.0171369048688062,0.2087591269628456,0.7166798757454798,0.0736315246883448,0.0274479321393197,0.3016309790915481,0.1639683612857411,0.039713351257265,0.018771187529448,0.5276571398465406,0.2348437980440392,CN1CC(c2cc[nH]n2)CC2c3cccc4[nH]cc(c34)CC21,1,2.8638965830000003,CN1CC(c2cc[nH]n2)CC2c3cccc4[nH]cc(c34)CC21
3261,0.9960904296802996,0.9352100133987988,0.0229774936162631,0.2803255618769414,0.4509340542336942,0.0451637077158107,0.0113606390997994,0.0114639721134142,0.3253617208824979,0.5906390044618913,0.009379643514098,1.0,0.7389322166964564,0.3569405599691244,0.3193772984628409,0.9485118763680316,0.0062479787554036,0.4803374374546953,0.0208473267362295,0.1028968682959475,0.9959149655506144,0.0693842793652305,0.0375019715916911,0.1585709691184917,0.0823457121221682,0.0226179247487238,0.0608525981184409,0.4132240864447555,0.1304442738780565,N#Cc1c[nH]cc1-c1cccc2c1OC(F)(F)O2,3,1.519719516,N#Cc1c[nH]cc1-c1cccc2c1OC(F)(F)O2
6387,0.6024219304436558,0.7307142192929932,0.0332508561135414,0.1127178146371888,0.473435286748752,0.012180793724421,0.135873295719469,0.0233096989186303,0.347327371932177,0.4794977276360964,0.0205244918101572,1.0,0.7122381034730084,0.3574272281479747,0.2293093753031544,0.8451049864814902,0.0048868076169572,0.4721451811844397,0.0403117760097699,0.0821443723099485,0.9952013450530794,0.0307832033890681,0.0522353939734646,0.1073568291025342,0.0215683802248714,0.0223448419028466,0.1745125531473819,0.4852882076637046,0.305931395683355,CCN(CC)c1ccc(N=Nc2ncc([N+](=O)[O-])s2)cc1,2,1.979666435,CCN(CC)c1ccc(N=Nc2ncc([N+](=O)[O-])s2)cc1
10670,0.5755143403442025,0.9379495038157536,0.0231714800372137,0.1180025701092861,0.4548499431035696,0.0237243870493498,0.1356616045484171,0.028860383821183,0.3417589141189707,0.4002770248595205,0.0482058353433089,1.0,0.6553305230959161,0.3593050565023767,0.1871117467605282,0.849386259642111,0.0112382230208705,0.5485465647577845,0.0440473411037876,0.0,0.8558358400990786,0.0186706768388029,0.0374274056248223,0.0647329756074511,0.0217606316467063,0.0030418257338603,0.1745089924245304,0.4879709919368667,0.1307367926484947,C=CCC1(CCSCCCC)C(=O)N=C(S)NC1=O,2,2.3155051490000003,C=CCC1(CCSCCCC)C(=O)N=C(S)NC1=O
5241,0.5740534101691199,0.7402158566015569,0.0160494071537441,0.2559568599804267,0.484530674845927,0.0244962839219488,0.0660274640035004,0.0360602034588868,0.3491433585948351,0.3651538920167924,0.038731355634728,1.0,0.5674636098369952,0.3572633443765871,0.1824871625422305,0.9499823878355046,0.0,0.5048810988167904,0.014561520087642,0.103574988413842,0.8556561581977349,0.0821114556346867,0.0248504404346113,0.2655818170708258,0.0937730198734887,0.1011335898550256,0.2040017869061345,0.4880122386132018,0.0628033539407033,CC1C2CCC(C2)C1CN(CCO)C(=O)c1ccc(Cl)cc1,2,1.854,CC1C2CCC(C2)C1CN(CCO)C(=O)c1ccc(Cl)cc1
2645,0.5751704898044074,0.9398515241884764,0.0330370751598408,0.0321126655020645,0.4831955233428865,0.0660379988650407,0.1359163541872075,0.0256685789905794,0.3457389825984405,0.4867332647832503,0.039656327758634,1.0,0.6532984338364513,0.3573894172473655,0.2040208136921436,0.8462608658597598,0.0157533065572569,0.1264419580933621,0.0329843214022736,0.0797957542714659,0.994895016655271,0.0433113400509539,0.0446275628344951,0.153661670858875,0.0387730376799495,0.0195920591377428,0.1745516922512611,0.4878980082988396,0.0646304636928321,CCO/C(C)=C\c1oc2ccccc2[n+]1CCCS(=O)(=O)[O-],3,1.471,CCOC(C)=Cc1oc2ccccc2[n+]1CCCS(=O)(=O)[O-]
6006,0.5739612044794555,0.511701686997529,0.0301272788455828,0.31149327505511,0.364918723312859,0.0,0.0051554720383207,0.0397585534745288,0.3524254231335832,0.2218250658750677,0.0190403006249754,1.0,0.4913009899911567,0.3626615557004652,0.0809465503798153,0.976702439129023,0.0,0.6547176349099983,0.0273342791975718,0.0572634389105794,0.5699798730927559,0.0,0.0244965070928406,,,0.0,0.017480695929462,0.5356407036988905,0.384251049637347,NCCCNCCNCCCN,2,2.173091592,NCCCNCCNCCCN
10758,0.573608702056817,0.7125879708455645,0.0182782715414002,0.3269787867782942,0.3854135866480576,0.0237243870493498,0.0106822630971462,0.0118802508362567,0.3472976019116009,0.3621246965241638,0.0197823962175663,1.0,0.59696262034516,0.3574515323985489,0.2098454490435748,0.95109313136464,0.0,0.5217333329820334,0.0165837538837305,0.024880933399369,0.8558170175950649,0.0063445084526332,0.018099550688479,0.0812606285304371,0.017271424783737,0.0069812980203296,0.0348148519102436,0.4879712938433471,0.0964910485291692,CC(=O)CC(=O)Nc1ccccc1,2,1.784914006,CC(=O)CC(=O)Nc1ccccc1
13242,0.4427001374509811,0.938202187194918,0.0281319899443773,0.029136383756955,0.4186594916235657,0.0673577484473925,0.1390803285002565,0.0399188148947861,0.3513117443449227,0.4395281800628925,9.134120781371808e-05,0.724712899912559,0.7425946252695479,0.3673269964392618,0.1838938606238591,0.8349794947161017,0.0150788885069765,0.525545392403165,0.0507462150464251,0.1244145486618046,0.8550363875998123,0.0,0.0639162013224117,,,0.0,0.1753678032751757,0.4879797795674019,0.0,COP(=O)(CSSCP(=O)(OC)OC)OC,1,3.6,COP(=O)(CSSCP(=O)(OC)OC)OC
3386,0.5769656114702035,0.7107703145596911,0.0094182386824758,0.3581722134675273,0.3385720945021622,0.0,0.0111559362827814,6.257541731269304e-05,0.3252479889482358,0.3292707295520871,9.134120781371808e-05,1.0,0.4883884173433666,0.3570730780269701,0.2620664922052637,0.9492109244604212,0.0,0.5117666663814383,0.0085451051525655,0.0265811120099755,0.7230438487946619,0.0063445084526332,0.0056879706028292,0.0605072640948545,,0.0069812980203296,0.0177823907293094,0.5348788153962921,0.1070654848624816,N#CC=Cc1ccccc1,2,1.493086664,N#CC=Cc1ccccc1
3167,0.4399156198197236,0.5123529105129206,0.00365407074566,0.2995912316826342,0.3794758796189357,0.011719501361781,0.0074725741518743,0.0067413735579888,0.3417787887742681,0.3183680314943092,0.0861037541776324,1.0,0.4180255570060848,0.3604080656339915,0.1000616093512354,0.9653825640363486,0.0,0.3734431286909752,0.0033153140209407,0.0,0.8533588887545686,0.0,0.0064010197479572,,,0.0,0.0347526064453149,0.4882403637589739,0.0,C=COCCCCCCCCCC,2,1.6700833080000002,C=COCCCCCCCCCC
6678,0.5736161370828421,0.7810184072151624,0.0182782715414002,0.2993121875881368,0.5131959979185636,0.0237243870493498,0.0142200750416844,0.0120055346543455,0.3489257308617129,0.403755632955358,9.134120781371808e-05,1.0,0.519101302688643,0.3545105009841453,0.3294358183189139,0.9366629862028174,0.0,0.5221975150223525,0.0165837538837305,0.0722409202016254,0.8558318354874479,0.073718177040007,0.0185941873957941,0.4556710176967383,0.3644067811853451,0.0263426483026077,0.0348150242093075,0.4879716201280824,0.0504382936632056,O=c1[nH]c(=O)c2ccc3c4cccc5cccc(c6ccc1c2c63)c54,2,2.067467441,O=C1NC(=O)c2ccc3c4cccc5cccc(c6ccc1c2c63)c54
7919,0.4427990316482932,0.9374244411094622,0.0264296601278726,0.0312699735426519,0.4239246146230538,0.0467002825827683,0.1357456414205232,0.0099559285874069,0.3493645640400902,0.5761666893111763,9.134120781371808e-05,0.7859415186629461,0.8120072813116386,0.3571033297466267,0.3445850410205713,0.8696086373219832,0.007764696462892,0.4723738014746363,0.0275030980047053,0.0705267133576186,0.8543036719144956,0.0154168328399009,0.0477730897764531,0.1094339024654252,0.0456588129002588,0.0052359735152472,0.2040193698893371,0.4881068483550741,0.0,O=P(O)(O)O/C(=C\Cl)c1ccc(Cl)cc1Cl,0,4.368,O=P(O)(O)OC(=CCl)c1ccc(Cl)cc1Cl
12735,0.996523263256244,0.9410119266501324,0.0351709257902967,0.0319147096679265,0.4380044028632809,0.0534135800589484,0.1359209943353906,0.0186484591162841,0.3457089523841619,0.5010337555556924,0.0164287167012539,1.0,0.8983436365960148,0.3573620336069764,0.2912292038360531,0.8463205018931098,0.0218606993125102,0.5451170785453001,0.0349203498500385,0.0,0.9966173762354236,0.0420337089854212,0.0544986879906831,0.0832281087273516,0.0406773778846502,0.0153025948741964,0.1745509686700196,0.4131883918654374,0.2136006754079416,NS(=O)(=O)c1ccc2nc(C(F)(F)F)[nH]c2c1,0,4.101380426,NS(=O)(=O)c1ccc2nc(C(F)(F)F)[nH]c2c1
2487,0.4403391492799045,0.5104469559172412,0.0109622122369801,0.3215059238582648,0.3315946112636264,0.035158504085343,0.003958376939267,0.0406437540944334,0.352425422756789,0.291481634743263,0.0103079165089854,1.0,0.5066633932679988,0.363741015824649,0.0991380878824326,0.9816242737912698,0.0,0.4903393415032809,0.0099459420628221,0.0600071408483771,0.8535597009457023,0.0,0.0191032706467872,,,0.0,0.0347741551733745,0.4881768573127895,0.0,CCOCCOCCOC,3,1.392,CCOCCOCCOC
11040,0.99580916521043,0.7735601459925557,0.0295215661434311,0.2871712804497607,0.5077997921849008,0.0462209889141975,0.0116894702888952,0.0418313772344807,0.3472500035847441,0.4600059684719194,0.0390971086973582,1.0,0.6952978268639822,0.3565454366372379,0.2109857880134786,0.946640525897409,0.0283839665539631,0.4516720319071869,0.0267847201020096,0.168068149112456,0.9953500647841456,0.0406702724732699,0.0506444001613397,0.2019942926336204,0.1863248352962316,0.0173739391948796,0.06083781828405,0.4132079116157601,0.160952002325824,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21,2,2.353734073,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21
4024,0.575249316156867,0.731162382613042,0.0015360557414042,0.3420714836831829,0.3897503728477042,0.0112994889368166,0.0113666217574325,6.257541731269304e-05,0.3548197112315843,0.4525803248268041,9.134120781371808e-05,1.0,0.4685124981493507,0.3569270822434681,0.2180083736804508,0.9485112260023923,0.0,0.5982691150691215,0.0013936531312296,0.0530777646239325,0.5884390412957347,0.0167359490870049,0.0070012281304745,0.1165155871625675,0.0145070877644708,0.0130272794573251,0.0176189485314065,0.5352950497902859,0.1013731686859999,C[n+]1ccc(-c2ccccc2)cc1,0,3.686980811,C[n+]1ccc(-c2ccccc2)cc1
11165,0.574741946005265,0.7539490006381877,0.0226766167184623,0.2834122285514152,0.4462857396633595,0.0243535917590549,0.0114910420665856,0.0358357261971798,0.3529474780227272,0.3699281124222572,0.0384466847597222,1.0,0.5709848165826688,0.3567672254396863,0.1674744758355924,0.9477054000263248,0.0060587090966886,0.3840039100804586,0.0205743431332052,0.12987063883864,0.8536012667418709,0.0305583032697751,0.0258158646866369,0.1496536084514651,0.0450107304231596,0.0150064331082411,0.0347572422848209,0.4882128336433973,0.1380478264594326,CC(C)NCC(O)COc1cccc2[nH]ccc12,1,2.975066445,CC(C)NCC(O)COc1cccc2[nH]ccc12
434,0.6023988341385518,0.7264910427745567,0.0245531384231675,0.2736513466587728,0.4096665631561611,0.0244962839219488,0.0076809381914842,0.0239825718374223,0.3473291268497808,0.4308200143238537,0.0760700554077758,1.0,0.5681863171681838,0.3603633599083551,0.133090868889821,0.965296989344266,0.0119220905913562,0.5074030558884934,0.022276898762594,0.0,0.8556559684765175,0.0063445084526332,0.0243712646211548,0.0699039917046174,0.0140064392381388,0.0222143542724669,0.0348385773072118,0.4879528388105687,0.1652376521193834,CC(N=NCCC1CCCCC1)C(=O)O,2,2.610932331,CC(N=NCCC1CCCCC1)C(=O)O
12602,0.574943614477119,0.7466106165682759,0.0165561471921455,0.2902118861767814,0.390760311722752,0.0243535917590549,0.0109197077086259,0.0174823222339873,0.3526836489177671,0.3843984354140023,0.0289722050511413,1.0,0.59696262034516,0.3572478181030963,0.2098454490435748,0.9500313319600698,0.0,0.4063387350227718,0.0150212819453673,0.0280895348853616,0.8537214483287946,0.0246544855634867,0.0194308181977471,0.1033483745360405,0.0512502846513989,0.008913842241796,0.0347569306869636,0.4882142398975516,0.0970395974424313,CCC1N=C(O)c2ccccc2O1,2,2.131199774,CCC1N=C(O)c2ccccc2O1
942,0.4423139630564872,0.7515816990263248,0.0215245749124091,0.3298012523452353,0.4372991360938346,0.0363584774466237,0.0115115854184167,0.0171051647851753,0.3473008831519409,0.4260121558184117,9.134120781371808e-05,1.0,0.5355225720483052,0.3569046141427978,0.2744752229012882,0.9483049862126504,0.0059250464290919,0.5351639807643827,0.0195291032847829,0.048677497658882,0.8558307433218069,0.0136396140627531,0.0173216068151763,0.1930652050392047,0.0823457121221682,0.0130272794573251,0.0348430890512881,0.4879126595098477,0.0,O=C(O)c1ccccc1C(=O)c1ccccc1,2,1.691794284,O=C(O)c1ccccc1C(=O)c1ccccc1
6417,0.5766090641669666,0.7583993288094606,0.0198262040024545,0.2910920328653734,0.4301028476445677,0.0126340903972739,0.066085560054492,0.0148797296075365,0.3543536918504684,0.3914600731141802,0.0097486974477096,1.0,0.752532782668046,0.357243175481892,0.3171316477843305,0.9497977679021722,0.0,0.4976772729725541,0.0179881826835006,0.0492196822288101,0.7200148028742371,0.0529553742811383,0.0388041992905397,0.1275098454683598,0.0847804887339965,0.0192306504986247,0.2040106031090514,0.4883119208160249,0.2486652840255292,Oc1cn2c(n1)Nc1ccc(Cl)c(Cl)c1C2,2,2.232304753,Oc1cn2c(n1)Nc1ccc(Cl)c(Cl)c1C2
13249,0.5755816455001004,0.9378823285426348,0.0202418891902056,0.0242832562062809,0.4129428313835807,0.034206145297391,0.1391548548263687,0.0440164996708038,0.3513563714463979,0.457471124891144,0.0294397524574623,0.8641787252064657,0.7277111100725486,0.3624107828751029,0.1616036863044687,0.8417353043880794,0.0066715834648809,0.4142782120146612,0.0309764551642391,0.0597353566207408,0.8542402783451967,0.025165482069133,0.04601423972355,0.0307023477131375,0.0072535438822354,0.0174748457620926,0.1745780058780202,0.4881084888089544,0.1739285875626645,CCN1/C(=N/P(=O)(OC)SC)OCC1C,2,2.504,CCN1C(=NP(=O)(OC)SC)OCC1C
10896,0.5740449714363567,0.9391031975661772,0.0153486806943922,0.2647501727658255,0.5159677401041703,0.0353011962482369,0.0114696636583335,0.0372565852312825,0.349181696539753,0.4445922867731295,0.055535577240336,1.0,0.537417595649112,0.35697747860684,0.1992178767689311,0.9487076773458344,0.0118029122518704,0.444538762358846,0.0139257556437563,0.0567212543406513,0.8566538356492012,0.0530065983213065,0.0270568727463314,0.2207802958264983,0.0380193254137702,0.0422457039999681,0.0348467312269783,0.4879506741642835,0.053111391271316,O=C1OC(CCN2CCCCC2)OC1(c1ccccc1)c1ccccc1,2,2.369767346,O=C1OC(CCN2CCCCC2)OC1(c1ccccc1)c1ccccc1
12227,0.591180637042444,0.9363393931923544,0.0196916011797541,0.2639288057895292,0.3532838734428626,0.0118621935246749,0.0071752498725634,0.0236958088088413,0.3417887434449027,0.300233095799634,0.048388711874624,1.0,0.6101176932047722,0.360728592301276,0.1294655607587904,0.9670294692495,0.005497857406268,0.5197479833832619,0.0178660584400423,0.0589213878231765,0.8586122560988992,0.0,0.0240239621739001,0.0129087470659252,,0.0,0.0349011105788653,0.4858762579740451,0.2191412122504762,CC(=O)CC(C)(C)N(C)N=O,2,1.87698993,CC(=O)CC(C)(C)N(C)N=O
4047,0.5959181673470251,0.7098932753915289,0.0224588768582117,0.4234281245625357,0.2469459154093756,0.0,0.0005181440022314,0.0150979397516211,0.3548215227624614,0.356952153516922,9.134120781371808e-05,1.0,0.5930690893729846,0.3664015503376957,0.1899257877609335,0.9968498131017351,0.0,0.5611626815819601,0.0203767892099638,0.0,0.7335301341955607,0.0,0.0255323914258332,,,0.003746557666714,0.0188061761494113,0.5276571828195034,0.8009997644109335,Nn1cnnc1,3,0.924659606,Nn1cnnc1
1308,0.5745477169451652,0.7348536101983851,0.0128031037827352,0.2949653866624249,0.4227808053336225,0.0118621935246749,0.0660273170011198,0.0243445769851876,0.3253447870966147,0.393010624271211,0.0192231771562905,1.0,0.641715841507988,0.3565210214005395,0.2271891652594209,0.9465133925677086,0.0,0.5217168479275807,0.0116161706865896,0.0776855870110055,0.8556557139402415,0.0125062767852494,0.0252329971094255,0.0982016478596554,0.0252452654658065,0.0060459814369954,0.204001784592914,0.4880204758824438,0.15948666017795,C#CC(C)N(C)C(=O)Nc1ccc(Cl)cc1,2,2.121106342,C#CC(C)N(C)C(=O)Nc1ccc(Cl)cc1
5481,0.441443325615636,0.7402808290104934,0.0140659949721886,0.3382141885683704,0.3733803648578702,0.0353011962482369,0.0109217211089989,0.0207915369982847,0.3418331379083655,0.3899055236271415,9.134120781371808e-05,1.0,0.5597969873106867,0.3572465794325763,0.2076249197266739,0.9499539503053496,0.0,0.3761688611371931,0.0127619834413893,0.024338748829441,0.8546740171398306,0.0126890169052664,0.0183395008557815,0.0912074114891395,0.0239506741958061,0.0052359735152472,0.0348094255240355,0.4880029990356499,0.0,COc1ccc(C=O)cc1OC,2,1.6765002569999998,COc1ccc(C=O)cc1OC
1801,0.9970145263370164,0.9711545332419524,0.0188364773649517,0.2394753196512148,0.4225500276752096,0.0868988199689949,0.0066290180853604,0.0240105599633852,0.3252277583173411,0.5568141886886685,0.035048164942792,1.0,0.5477532620785761,0.3611770629083727,0.3668388116120326,0.9696142503699102,0.0355629117774177,0.5324035164039974,0.017090210305131,0.0,0.9968830244318688,0.0,0.0563397836033885,,,0.0,0.0609071177088044,0.4131167572604803,0.131867750889145,N#CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C#N,2,1.936574395,N#CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C#N
9713,0.574728598745778,0.7438529233031513,0.0139591044953383,0.2980376230962961,0.3771258983064253,0.0226480012839626,0.0660272169066997,0.0122879927188453,0.3526837062196393,0.4489674719680461,9.134120781371808e-05,1.0,0.7263009491932053,0.357387863196562,0.2926121341199918,0.9506047874613952,0.0,0.4110909226893268,0.0126650024245254,0.0219728006738215,0.8562840599558733,0.0407948666504339,0.0257714477704816,0.0832281087273516,0.0406773778846502,0.0129995789474219,0.204001783121599,0.4879821023448363,0.106609545363569,COc1nc2cc(Cl)ccc2o1,2,2.263858484,COc1nc2cc(Cl)ccc2o1
314,0.5887512981128633,0.7367271339322982,0.0320750608681882,0.2861126992851386,0.4035500629115072,0.0,0.0059765164146849,0.0275671166675259,0.3490464232007023,0.3945446933731243,0.0389142321660431,1.0,0.5947473808084303,0.3617867483592974,0.1861171063637529,0.9724955478112368,0.0,0.5319266917695062,0.0291014888382033,0.0552769028001076,0.7273265784886166,0.0298578373769484,0.0398889177678623,0.0321795534371031,0.0345428495674741,0.018111247749547,0.0183811598108226,0.5302440677187402,0.5363105778926756,Cc1nc(N2N=CCC2C)[nH]c(=N)n1,2,1.778662151,Cc1nc(N2N=CCC2C)[nH]c(=N)n1
12444,0.5741571793585323,0.957273274885868,0.0257606049209208,0.2487627475490163,0.4829252602280531,0.0588828911346929,0.0107173167845653,0.0301213559821489,0.3472065097102483,0.4720776738624571,0.0597136026096113,1.0,0.5934150009349525,0.3574375165687206,0.1836788218703218,0.950863432809814,0.0176556469590065,0.4197553477103478,0.023372425064205,0.1151004575938999,0.856780689285,0.0540914377620859,0.0385997371841396,0.0688522913127859,0.056942298091203,0.0169229324283641,0.0348518839643575,0.4879041811675688,0.0583757999437603,CC(=O)N(C)C(=O)Oc1cccc2c1OC(C)(C(C)(C)C)O2,2,2.487627565,CC(=O)N(C)C(=O)Oc1cccc2c1OC(C)(C(C)(C)C)O2
202,0.4422695548446822,0.7265060442718111,0.0104119242265286,0.2899756508597476,0.3657742701286567,0.0235816948864559,0.0088345415309479,0.0127756549743119,0.3490427777264887,0.392162514231733,0.0496900265284907,1.0,0.4796836786201938,0.3591705979291396,0.1236183824113024,0.9594537705177196,0.0,0.4108803749043552,0.0094466694204486,0.0,0.8565194240372326,0.0,0.0122759377721564,0.0305499699643194,0.0145070877644708,0.0,0.0348392691131043,0.4879543657917911,0.0,CCC=CCCOC(=O)C(C)C,3,1.356030959,CCC=CCCOC(=O)C(C)C
6655,0.5736102201235649,0.9402564014756912,0.0323442665135889,0.2604741704533485,0.5420074711244793,0.0590255832975868,0.011985556047567,0.0181026178684754,0.3468283144509822,0.4034592421343282,0.0285147803335563,1.0,0.5786503709376922,0.3566712671741098,0.2598251035472527,0.9472134853892644,0.0172249343843868,0.4424462805782632,0.0293457373251198,0.1097990189645838,0.8570244582659837,0.0723985859967408,0.0372864164615042,0.3698004917524863,0.1228611257214545,0.0355704279845357,0.0348641250104215,0.4878634762594966,0.0428871036411363,CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)C(=O)Nc3ccccc32)cc1,2,2.324843242,CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)C(=O)Nc3ccccc32)cc1
10169,0.5734076932227297,0.7720144486455277,0.0581444605000098,0.3116751008576087,0.5227822928138754,0.0616266582411716,0.0122698502663523,0.0272413034715035,0.3489042336682253,0.4146242870672513,9.134120781371808e-05,1.0,0.6302258982672371,0.3563553990284745,0.2804974359172911,0.9456329084127136,0.0228944964543069,0.5342127370638123,0.0527540812844596,0.0492196822288101,0.8558271320400357,0.0558772489258343,0.0415919907039163,0.2961610567239505,0.3868095401821097,0.0179083122094875,0.0348227071459964,0.4879715014438395,0.0829827712408289,Nc1ccc(O)c2c1C(=O)c1c(O)cc(-c3ccc(O)cc3)c(N)c1C2=O,3,1.7542968,Nc1ccc(O)c2c1C(=O)c1c(O)cc(-c3ccc(O)cc3)c(N)c1C2=O
3574,0.4429477200928846,0.7098381045791952,0.0312357726795858,0.2831935036211163,0.5494210749690888,0.0707450846593678,0.0073889699202041,0.0376934242552464,0.3488704733455949,0.4069987044251073,0.2102886341680446,1.0,0.4837874697221347,0.3611647081775083,0.1203424253406993,0.9691687164204212,0.0060587090966886,0.4140215255662499,0.0283400082613458,0.0842686046560849,0.8571678968070867,0.0,0.0376353621790066,0.1893645007476703,0.0233258526649072,0.0,0.034876834681387,0.4878630223332516,0.0,CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC,3,1.6726924669999998,CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC
4340,0.5735995591994805,0.7528425372439902,0.0261367010431718,0.2798599841751223,0.5576882263294348,0.058740198971799,0.0116415258947286,0.0475692115812712,0.3491171029088885,0.4388895864049524,0.0277726847409654,1.0,0.5452498376496254,0.3569776973340623,0.1942647515261221,0.9487320714877308,0.0059250464290919,0.3766552243023237,0.0237136545679854,0.0258894014028364,0.8565868953858549,0.023540859371472,0.0382037360942518,0.3004665086125489,0.0872019391574322,0.0184970821184059,0.0348471446876124,0.4879210535484981,0.0370473145103049,COc1cc(C(=O)OCCCNCCC(c2ccccc2)c2ccccc2)cc(OC)c1OC,2,2.188997815,COc1cc(C(=O)OCCCNCCC(c2ccccc2)c2ccccc2)cc(OC)c1OC
11480,0.4403630278062058,0.739839939778482,0.0233258773926641,0.2836370290822441,0.3993994833628368,0.0487071835181099,0.0106896098012746,0.0371019922822408,0.3524340149541072,0.3809075229541924,0.0090982735100735,1.0,0.5578543145596327,0.3574501556476789,0.1735117299558921,0.9509627156857596,0.0060587090966886,0.3785488033177211,0.0211634130134156,0.0,0.8538130463768698,0.0103605389184842,0.0244026635579102,0.0947099841047797,0.0190096627068851,0.0060459814369954,0.0347770354930503,0.4881771434405619,0.0,COc1ccccc1OCC(O)CO,2,2.1181661430000003,COc1ccccc1OCC(O)CO
10111,0.602728752504446,0.7465639521590477,0.0634375185573744,0.2899523123574266,0.6304000647913729,0.0708877768222617,0.0661101266191473,0.0502875152222918,0.3468507106498305,0.4283968196593964,0.0587881637071108,1.0,0.6893576500583604,0.3566852840599891,0.2558347955620062,0.9472227787842604,0.0352015825430689,0.3766635948826758,0.0575564375639804,0.0779586980233016,0.8562770404305643,0.0587672263875575,0.0941008821194214,0.397388009823142,0.3367322016213446,0.0202424066234883,0.2040194061777593,0.4879708574879814,0.1497568934015924,COc1cc(NC(=O)C(N=Nc2ccc(-c3ccc(N=NC(C(C)=O)C(=O)Nc4ccc(C)cc4C)c(Cl)c3)cc2Cl)C(C)=O)c(OC)cc1Cl,2,2.321457693,COc1cc(NC(=O)C(N=Nc2ccc(-c3ccc(N=NC(C(C)=O)C(=O)Nc4ccc(C)cc4C)c(Cl)c3)cc2Cl)C(C)=O)c(OC)cc1Cl
4714,0.5748414933878114,0.7432540146587193,0.0155743383677428,0.3047484042038311,0.5200934036663972,0.0,0.0117987718364829,0.043134031904983,0.3490688503241963,0.4071283402069103,0.0285147803335563,1.0,0.5310159610983187,0.3565343768054376,0.1949737082308121,0.946681059948226,0.0,0.4758497779405309,0.0141304933460246,0.190080919081804,0.855661864927163,0.0417202326625536,0.0275122507670915,0.2216527901845697,0.0326556656115788,0.0276345241999154,0.0348054333188373,0.4880197775120569,0.1507656951966621,O=c1ccc2cc(CCCCN3CCN(c4ccccc4)CC3)ccc2[nH]1,2,2.859125082,O=c1ccc2cc(CCCCN3CCN(c4ccccc4)CC3)ccc2[nH]1
5146,0.4399650297540538,0.7279684497217255,0.0049605099071636,0.2668437092480682,0.3263852656439416,0.011719501361781,0.008851615884856,0.0124033920325368,0.341845745255825,0.29920728237506,0.0465286449380761,1.0,0.467973991859375,0.3591999721501558,0.1492220471012439,0.9596008472022612,0.0,0.509801864553291,0.0045006375603886,0.0,0.8535074233925389,0.0567377275546024,0.006579731940727,0.0912074114891395,0.0239506741958061,0.0579137414039672,0.0347536471357371,0.4882434691216692,0.0,C=CC1CCC2OC2C1,2,1.814,C=CC1CCC2OC2C1
12482,0.5740790417374855,0.937771541725596,0.0183416140462004,0.2598600721540158,0.5243357260727434,0.0118621935246749,0.0126081474188193,0.0308352895099682,0.347252869401247,0.3555856541871348,0.0686389859456524,1.0,0.490811866992774,0.3558351377607374,0.166743129895102,0.9431425080437936,0.0053748415262029,0.546745782190294,0.0166412241159461,0.0858951583658691,0.8556455922926497,0.0208601163312768,0.0186474196998257,0.2491567564329206,0.0502005168008792,0.0112819549522427,0.0348051986622191,0.4880205676475611,0.0872795156459489,CC(C)=CCN(CC=C(C)C)CCC(C)(C(N)=O)c1cccc2ccccc12,1,3.030360018,CC(C)=CCN(CC=C(C)C)CCC(C)(C(N)=O)c1cccc2ccccc12
1700,0.5737018406301428,0.93520993175204,0.0224826302975118,0.2731983816131092,0.4386146305594535,0.047020697610018,0.0109823176993574,0.0191966309181015,0.3490083908543168,0.464872619613719,0.0392804520072678,1.0,0.6134713184490088,0.3571952070545876,0.1933146169834907,0.9496899546518242,0.0117922654643389,0.4188090400279814,0.0203983405470447,0.0914111896735886,0.8566868184491211,0.055133404979581,0.0320333277083017,0.0612533319278681,0.0701041921780055,0.0181379443109865,0.0348454672129815,0.48792164886633,0.0680610999631992,CNC(=O)Oc1ccc(C)c2c1OC(C)(C)O2,0,4.420972864,CNC(=O)Oc1ccc(C)c2c1OC(C)(C)O2
219,0.5747179193093974,0.763126419533612,0.005103030542964,0.2628958840801838,0.3879157823126941,0.0,0.0663566258022935,0.0051008047451051,0.3528143056964455,0.3809323121785883,0.0072276769817108,1.0,0.6202473878658852,0.3585421998391844,0.5389532757701858,0.9558117466623538,0.0048004116184471,0.5578124610321454,0.0046299455828738,0.0,0.7167498915575241,0.0182534351379825,0.0412055465077724,,0.1174785285572153,0.0030418257338603,0.2040473007536897,0.5354241596533129,0.0957891164429916,Clc1nc(C(Cl)Cl)c(Cl)c(Cl)c1Cl,2,2.225191959,Clc1nc(C(Cl)Cl)c(Cl)c(Cl)c1Cl
6604,0.5741183991053596,0.7563116051482877,0.0164571745283952,0.324293412925884,0.4640941137292496,0.0235816948864559,0.0112323897193611,0.0265785195133967,0.3415600831135739,0.4636888744770888,0.0205244918101572,1.0,0.5601210081160086,0.356985046490297,0.1718322599299264,0.9487821602905424,0.006048062309157,0.4616862248206152,0.0149314847075303,0.1129762252477634,0.856616497668173,0.0160413042753415,0.0258179566038217,0.1240315899017742,0.0635546184823383,0.0045344860777466,0.0348394571994728,0.4879538354700877,0.1262581242313333,C=CCN(CC=C)c1c(C)cc(OC(=O)NC)cc1C,1,3.488937119,C=CCN(CC=C)c1c(C)cc(OC(=O)NC)cc1C
3297,0.5815749876311973,0.745598949954827,0.0250875908074189,0.3355521266878181,0.3401581854073326,0.0248148841216949,0.0106875712771358,0.0102015890562109,0.3473626057639627,0.4653567600950238,9.134120781371808e-05,1.0,0.6943900931639144,0.3574361957663832,0.2603553059766647,0.9509697463548548,0.0048868076169572,0.5258529745045601,0.0227618038469136,0.0265388823119662,0.9952007752504284,0.0115556796277628,0.0238341206123303,0.0554854058182344,0.0145070877644708,0.0060459814369954,0.0349593690649384,0.4852874829581309,0.125536807907368,O=[N+]([O-])c1ccccc1O,1,2.619611884,O=[N+]([O-])c1ccccc1O
1521,0.5741784971566612,0.941206140786648,0.0297986896019319,0.0315775443940017,0.4912357058049343,0.0326887160952503,0.1359127835778967,0.0146687638973043,0.3468430827998487,0.4361960702507088,0.0357384911880792,1.0,0.7184826446808444,0.3570784711268203,0.2608099065924193,0.8463990030495795,0.0159353717681372,0.5542286249194017,0.0300461557802481,0.0468537340731906,0.8557270725247837,0.0385466625757683,0.0439885154491129,0.2061478921947172,0.0498418839463487,0.0334963092247097,0.2040017897775788,0.487932994073801,0.1087095776509943,O=C(Nc1ccc(Cl)cc1)NS(=O)(=O)c1ccc2c(c1)CCC2,2,2.54509301,O=C(Nc1ccc(Cl)cc1)NS(=O)(=O)c1ccc2c(c1)CCC2
1833,0.5742296426013824,0.7373846668957337,0.0012826857222035,0.1172349084798201,0.4981188643787145,0.0,0.1356846499781917,0.0375115368572885,0.3524240717313824,0.3100847551334263,0.0442273261011912,1.0,0.5033500113468548,0.3570405864902561,0.1821336336965945,0.8492430359940887,0.0,0.5320490374842562,0.0193387331405685,0.075215607547645,0.7117735723653202,0.0145902112202397,0.0201217849071941,0.2225306007923797,0.0391923478606474,0.0130272794573251,0.1745105859802255,0.5355399780611151,0.0518990911214542,CCCCSc1ccc(C(SCCN(C)C)c2ccccc2)cc1,2,1.976040917,CCCCSc1ccc(C(SCCN(C)C)c2ccccc2)cc1
10712,0.5815749289906422,0.7301463332564545,0.0250875908074189,0.34677750377614,0.3397011527746409,0.0248148841216949,0.0106874957333653,0.0102015890562109,0.3473598246578399,0.4357609798782011,9.134120781371808e-05,1.0,0.6943900931639144,0.3574364355404414,0.2603553059766647,0.9509709577919112,0.0048868076169572,0.5245150333824466,0.0227618038469136,0.0265388823119662,0.9952007686050112,0.0115556796277628,0.023831879820753,0.0659836393778577,0.0072535438822354,0.0060459814369954,0.0349593575611708,0.4852874604903393,0.1256213921868464,O=[N+]([O-])c1cccc(O)c1,2,2.271785415,O=[N+]([O-])c1cccc(O)c1
3331,0.4434572179025984,0.7829375086578519,0.0343395554147944,0.2980298248240952,0.5458467845342819,0.0708877768222617,0.0142892095884534,0.0241997010826053,0.3488520695799912,0.4543421653811565,9.134120781371808e-05,1.0,0.5114316132465856,0.3544758252201688,0.3750801442052624,0.9364859887978666,0.0237001857163678,0.4835749834845202,0.031156049639913,0.0471268450854866,0.8578641352574626,0.0899204844501544,0.0371932245020701,0.4842758554485868,0.5343957064045685,0.0270923974374132,0.0348957974717774,0.4877935960955212,0.0,O=c1oc(=O)c2ccc3c4ccc5c(=O)oc(=O)c6ccc(c7ccc1c2c73)c4c65,3,1.593642662,O=C1OC(=O)c2ccc3c4ccc5c6c(ccc(c7ccc1c2c73)c64)C(=O)OC5=O
9701,0.4422718818535807,0.7508198413816534,0.0227755893822126,0.2757879484577413,0.459919541895928,0.0371303743192227,0.0115745973380605,0.0164210811358595,0.3473584110152151,0.4046833423990817,0.0838774673998598,1.0,0.5089579856771738,0.3568483640714343,0.1827313523051277,0.9480591971643414,0.0117990747112911,0.5811120684900166,0.0206641403710421,0.0,0.8556561510645428,0.0469690843461599,0.0173484248636783,0.2592407979767955,0.1284971402685741,0.052740744934071,0.0348401437897552,0.4879408538068807,0.0,O=C(O)C1CCc2cc(C3CCCCC3)c(O)cc21,1,2.762316709,O=C(O)C1CCc2cc(C3CCCCC3)c(O)cc21
11437,0.4406847161540059,0.5095735160954057,0.00730814149132,0.2908832313232042,0.312211514660581,0.023439002723562,0.0660639382511647,0.0321750704936079,0.3524254269887923,0.329577513820918,9.134120781371808e-05,1.0,0.653881489304972,0.3640701526814829,0.1745832584875157,0.9827806382151462,0.0,0.5124018436248009,0.0066306280418814,0.0514471734594843,0.8537421170235605,0.0,0.0243198342376172,,,0.0,0.2040105679766193,0.4882011544008051,0.0,ClCCOCOCCCl,1,3.158962751,ClCCOCOCCCl
4449,0.99652285485605,0.9361508087448126,0.0113541439854312,0.2758497608863219,0.4040892244557159,0.032587057488373,0.0109982192897807,0.0101390340728975,0.3532138127829592,0.5007680090394232,0.0194215811479027,1.0,0.6922058393583134,0.3571349238458912,0.2599971936548251,0.9496709572522,0.0119117249191058,0.5675321449866082,0.0103015391246565,0.0,0.9966162742317944,0.0450245389521894,0.0304938499440133,0.0832281087273516,0.0406773778846502,0.0153025948741964,0.0608762957976162,0.4131886642929199,0.1832604949270201,Cc1ccc2nc(C(F)(F)F)[nH]c2c1,1,3.502043252,Cc1ccc2nc(C(F)(F)F)[nH]c2c1
10587,0.5749603310503673,0.7634055323563751,0.0164136265563451,0.1126355094097794,0.4795569825817537,0.0118621935246749,0.1358737063770924,0.018423908302665,0.3491621377490271,0.3782742936392886,0.0379892600421372,1.0,0.6030909572728901,0.357164436636497,0.2459159028065289,0.8450220535224097,0.0,0.5202943132512229,0.0250354699089455,0.0700138318983132,0.8556426249573688,0.0517125387116118,0.0265507790624295,0.2608270420791906,0.1429479096401262,0.0608074027765324,0.1745125526139294,0.4880207362069506,0.1225655763351915,O=C1CN=C(c2ccccc2)c2c(sc3c2CCCC3)N1,2,2.171,O=C1CN=C(c2ccccc2)c2c(sc3c2CCCC3)N1
12105,0.4422705955511381,0.7281737919618972,0.0104119242265286,0.2747014910311285,0.4405851483354608,0.0235816948864559,0.0091390679546394,0.0127756549743119,0.3470455455220078,0.4119672079199249,0.1065369047799759,1.0,0.4454680994001113,0.3588628357861931,0.1128000238114136,0.9578424161178212,0.0,0.4144692404995663,0.0094466694204486,0.0243809785274503,0.8565238943811427,0.0,0.0123559655874106,0.0887223103552697,0.0190096627068851,0.0,0.0348392994720789,0.487954276644691,0.0,C=C(C)C(=O)OCC(CCCC)CCCCCC,3,1.4054975790000002,C=C(C)C(=O)OCC(CCCC)CCCCCC
9047,0.4395831434146597,0.4998472771394976,0.016017735901344,0.3121948409659542,0.2013510263114029,0.0252681807945478,0.0050314257805393,0.0237443960008886,0.3524658694710767,0.2562336492744079,0.0095658209163945,1.0,0.5201014065300962,0.3627057387914165,0.0884443820327621,0.9765915329280712,0.0,0.6964515909343005,0.0145327849715342,0.0578070073658518,0.711167085656972,0.0,0.0111721407005745,,,0.0,0.0347445026299712,0.4882608856720065,0.0,OCCCO,3,0.881312694,OCCCO
12220,0.5956287178611654,0.7098932753915289,0.0113541439854312,0.2982178371485325,0.2469459154093756,0.0,0.066027021779939,0.0103709377474063,0.3548215227624614,0.3460795009226092,9.134120781371808e-05,1.0,0.7369138499073417,0.3602255639194853,0.289099774232523,0.964435173294472,0.0,0.5733349784015267,0.0103015391246565,0.0271096853185327,0.7151738341500211,0.0,0.0187072376477305,0.0258174941318504,,0.0091976164838754,0.2040017807195195,0.5276571828195028,0.4064868571973852,Clc1cn[nH]c1,2,2.289014927,Clc1cn[nH]c1
2818,0.442293206841464,0.7078249329695854,0.0140659949721886,0.3176989057839788,0.3329006366812471,0.0353011962482369,0.005114459999963,0.0261332512556642,0.3491259584092886,0.3963413328577846,0.029998971518738,1.0,0.5249311953998944,0.3626192325084288,0.1192457734740852,0.975858095817768,0.0,0.4100004380122748,0.0127619834413893,0.0289035036829259,0.8565321057711671,0.0,0.0185129083781767,0.0258174941318504,,0.0,0.034841248791206,0.487939659871992,0.0,CCOCCC(=O)OCC,3,1.461356485,CCOCCC(=O)OCC
9925,0.581580680758824,0.7407535251046983,0.0254953581820701,0.2272989693911641,0.4241796012621492,0.0239002950862021,0.2091794058079517,0.0242307691091567,0.347328514411893,0.4283512843204948,0.0097486974477096,1.0,0.7095123256807219,0.3572392202673898,0.2146667291602231,0.9500144280884528,0.0048868076169572,0.3755314272447024,0.0231317684668019,0.1579977998102442,0.9952010782475814,0.011912857576339,0.0366672772943003,0.1035684390217323,0.0239506741958061,0.0052359735152472,0.5908965426164374,0.4852873638642229,0.1564772902476842,COc1ccc([N+](=O)[O-])cc1CNCCBr,0,4.160061658,COc1ccc([N+](=O)[O-])cc1CNCCBr
8937,0.1357347824344472,0.7100550740031896,0.0,0.3154041044640213,0.3327143809122252,0.0,0.0101114300520568,6.257541731269304e-05,0.341711334980833,0.2538531792036034,0.0394734512273189,1.0,0.374577300826533,0.3580740356048088,0.1312192054314444,0.9540940621363556,0.0,0.6060312760298892,0.0,0.0,0.5749819083204251,0.0,0.0,0.0539591394899582,0.0036267719411177,0.0,0.0025008299815924,0.7871383818424185,0.0,C=CC(=C)CCC=C(C)C,3,1.275580645,C=CC(=C)CCC=C(C)C
8868,0.5732472627427356,0.7299415285032468,0.0170589283239969,0.3153932278053493,0.3723120682229067,0.0118621935246749,0.0109696249436533,0.0059087712177403,0.3491466891768889,0.3325862642066042,0.0292568759261472,1.0,0.5419926743607152,0.3572124557071149,0.1784560917533137,0.9498917561255804,0.0,0.527617835571313,0.0154774519135791,0.0773092171141717,0.8556417959260136,0.0115556796277628,0.0116742297457509,0.1177017679324843,0.0190096627068851,0.0060459814369954,0.0348050423214077,0.4880211469127586,0.0915847854611476,CCCC(=O)c1ccc(N)cc1,1,3.288494087,CCCC(=O)c1ccc(N)cc1
3349,0.5732469100004056,0.711622385820905,0.0103010748431283,0.3542204099177011,0.2987411711330998,0.0,0.0109570746369612,6.257541731269304e-05,0.3544878623437216,0.3019005656533832,0.0103079165089854,1.0,0.4883884173433666,0.3572055806423175,0.1784464103126765,0.9498895556527872,0.0,0.6037247945620168,0.0093460965140712,0.024880933399369,0.5768755586651477,0.0146520146520146,0.005806570764466,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.0174252318347128,0.535776577299919,0.1366223908525117,Cc1ccc(N)cc1,2,1.921113366,Cc1ccc(N)cc1
1743,0.5759856625695565,0.9361550596312108,0.0245531384231675,0.2690757729486991,0.3729507836206603,0.0244962839219488,0.0066910799781306,0.0285311833275108,0.349088208723868,0.372811621332603,0.0484803835295788,1.0,0.6335518595653682,0.361115948644803,0.1703984939280895,0.9691635806804147,0.0055595223406923,0.5239934911232484,0.022276898762594,0.0249872344322208,0.8556515883460747,0.0149541498338411,0.0246871121814641,0.0268512759476997,0.0217606316467063,0.0038476390257247,0.0348063929209108,0.4880122509694397,0.2078375839379541,CC1=NC(C(C)(C)O)=NC(=O)C1,3,1.3507544,CC1=NC(C(C)(C)O)=NC(=O)C1
10179,0.5736000071387004,0.9349737161044258,0.0164255032759951,0.2695865311897537,0.4428963636609099,0.0243535917590549,0.0660273669371556,0.0302891070363233,0.3530190938347444,0.3543093050806805,0.0581377397694748,1.0,0.5793282478939472,0.3572164332296648,0.1601062881974761,0.9497388861537596,0.0060587090966886,0.385300037666173,0.0149027495914225,0.0528631719455289,0.8536011012239468,0.0161929921688284,0.0248578230474487,0.1124406476432928,0.0326348087563877,0.0052359735152472,0.2040017853848898,0.4882128413222176,0.0673155513968558,Cc1ccc(Cl)c(OCC(O)CNC(C)(C)C)c1,2,2.719900518,Cc1ccc(Cl)c(OCC(O)CNC(C)(C)C)c1
89,0.5763206104939418,0.7432081492362509,0.0307092381084344,0.2839868445734448,0.5049974342692761,0.0463723883333125,0.0089742396144647,0.0395883124053655,0.3417617798403318,0.4219627317768903,0.0573039725219291,1.0,0.6188059201664504,0.3591568798737177,0.1901219714858322,0.9593937889495008,0.0119220905913562,0.3680814059511026,0.0278622869560532,0.0542193706370654,0.8566372232282748,0.0167359490870049,0.04635542303195,0.1617883067286205,0.0355349626767267,0.0102347602491933,0.034850172457423,0.48790064202614,0.1600408576144951,C=CCCCOC(=O)C(CC)N(Cc1ccco1)C(=O)n1ccnc1,2,2.546652068,C=CCCCOC(=O)C(CC)N(Cc1ccco1)C(=O)n1ccnc1
3256,0.5818480605631289,0.9409875612753158,0.0489558383974346,0.0309083744218752,0.4894894137889239,0.0451881100194175,0.135983073487675,0.0380816596049291,0.3454250604869128,0.4993518918360545,0.0466971620818418,1.0,0.7180955463880645,0.3574001814363002,0.1948457407806363,0.8447495008005742,0.0356875526967672,0.4926211318979175,0.0474273091359709,0.1377086740911751,0.9953582606190164,0.0109013470455134,0.061976409586192,0.114405388191972,0.0512502846513989,0.0045344860777466,0.1745503908158673,0.4852275402298791,0.1703473376733901,CCCN(CCC)c1c([N+](=O)[O-])cc(S(C)(=O)=O)cc1[N+](=O)[O-],2,1.994225368,CCCN(CCC)c1c([N+](=O)[O-])cc(S(C)(=O)=O)cc1[N+](=O)[O-]
4697,0.4429374504052226,0.9356453849073194,0.0312357726795858,0.254021874406765,0.5499669494480711,0.0707450846593678,0.0077167414003925,0.0382018140883105,0.3488704733452433,0.3984449732647319,0.1925493177497947,1.0,0.4837874697221347,0.3604893844109953,0.1203424253406993,0.9658273140266574,0.0053748415262029,0.4109667506990294,0.0283400082613458,0.0842686046560849,0.8571519739200576,0.0,0.0375263760449283,0.1403048728133226,0.0072535438822354,0.0,0.0348765976904107,0.4878635337449282,0.0,CCCCCCC(=O)OCC(CC)(COC(=O)CCCCCC)COC(=O)CCCCCC,3,1.876786395,CCCCCCC(=O)OCC(CC)(COC(=O)CCCCCC)COC(=O)CCCCCC
13090,0.5732457403353954,0.7268590917206009,0.0207129990696569,0.2684439927851052,0.3154004750684419,0.0235816948864559,0.135572813344083,0.0246987351339715,0.3491097053842306,0.4122079692289568,0.0192231771562905,1.0,0.6775642232992325,0.3625434588686231,0.1472090146043337,0.8507846097150954,0.0059970441622643,0.4115070960635277,0.0327292972468166,0.0251673370741379,0.8565191650561588,0.0,0.0233828033496952,0.0277427029091172,0.0145070877644708,0.0,0.1744982623293019,0.4879543254234014,0.1191400822826849,CCOC(=O)[C@@H](N)CS,2,1.474842479,CCOC(=O)C(N)CS
4817,0.4400869341843638,0.7120847565690451,0.011662938696332,0.3565449240677985,0.3204701572930655,0.0243535917590549,0.0106867498739657,0.0124118755421647,0.3526843357688706,0.356668556829087,9.134120781371808e-05,1.0,0.5463669036353905,0.3574476800663058,0.2014260702296634,0.9509443091750166,0.0,0.3751487057130395,0.0105817065067078,0.0,0.8535870201262057,0.0125062767852494,0.0120794555789596,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.0347606862312857,0.4881987545997848,0.0,COc1ccc(O)cc1,2,1.88978826,COc1ccc(O)cc1
904,0.5732472550281382,0.7518559107995869,0.0103010748431283,0.2939934855445458,0.3404179848404486,0.0,0.0661104907195309,6.257541731269304e-05,0.354292941139341,0.3516014305666952,9.134120781371808e-05,1.0,0.6969282502029283,0.3574384248885708,0.3676652342022609,0.9505937957757404,0.0,0.6335068320794893,0.0093460965140712,0.0219728006738215,0.601222549668665,0.0195360195360195,0.0231950211354108,0.0659836393778577,0.0512502846513989,0.0045344860777466,0.2040193577936928,0.53577656346087,0.1090066219666954,Nc1c(Cl)cc(Cl)cc1Cl,2,1.91307174,Nc1c(Cl)cc(Cl)cc1Cl
9016,0.4422700299135229,0.7281728238139922,0.0104119242265286,0.3162300862158932,0.397764698654709,0.0235816948864559,0.0109505250545651,0.0127756549743119,0.3470690584684116,0.4120076772227685,0.0197823962175663,1.0,0.5049650571239144,0.3572504126260785,0.1933714693909945,0.950065038000394,0.0,0.4146100649719857,0.0094466694204486,0.0524705134128119,0.8565237793019151,0.0063445084526332,0.0123224836475134,0.0795086175865266,0.0160333704833553,0.0069812980203296,0.0348392809064203,0.4879543369062695,0.0,C=C(C)C(=O)OCCc1ccccc1,3,1.40424514,C=C(C)C(=O)OCCc1ccccc1
10341,0.4422934909465441,0.9390221145136776,0.0307844573328846,0.2623333465573905,0.5312089761007639,0.0497644647164967,0.0121240608937722,0.0215831932869713,0.3471808868693798,0.4131737061643073,0.1160113844885568,1.0,0.4917331717514486,0.3565244124125532,0.1673729207533479,0.9464746011857108,0.0112998879552949,0.5804465740378806,0.0279305328568093,0.0,0.855660274359758,0.0293040293040293,0.0230698122336085,0.1709662865947042,0.158203903742003,0.0090689721554932,0.0348420100737987,0.4879320106335141,0.0,Cc1cc(C(C)(C(=O)O)c2cc(C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O,3,1.7553771459999998,Cc1cc(C(C)(C(=O)O)c2cc(C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
3993,0.5762256593076189,0.9368581777267156,0.0273402086343751,0.2659755628742086,0.5723765233392604,0.047020697610018,0.0660699182912211,0.066634332480914,0.3473322956406893,0.3724679916214957,0.0375115899470802,1.0,0.6647903865826018,0.3572407968075506,0.228297762967299,0.9497327777445334,0.0057442031551818,0.3832105715047402,0.0248055889800829,0.2702283997287428,0.8557263793862243,0.0639250156675896,0.0667184297966232,0.2899340398885259,0.0517089281207467,0.0422628887540648,0.2040105909807716,0.487993909923157,0.1496536103145387,CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,1,3.5053461510000004,CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
474,0.4422636827920703,0.9354250971365172,0.0104119242265286,0.2659800626634723,0.382128603304771,0.0235816948864559,0.0096117492194248,0.0122672651412479,0.3415933836786596,0.4770209834458065,0.0579548632381597,1.0,0.4835546276133731,0.3585024584331048,0.1379731622325373,0.956186699575234,0.0055595223406923,0.4181447220276256,0.0094466694204486,0.0,0.8553790551952091,0.0,0.0120514757409482,0.0228454435617018,,0.0,0.0348391919824718,0.4879544273012778,0.0,C=CC(C)(CCC=C(C)C)OC=O,3,1.385637251,C=CC(C)(CCC=C(C)C)OC=O
9185,0.5771457982076826,0.9365869902727372,0.0268453453156238,0.2648215169460641,0.4726875338970083,0.0126340903972739,0.0118090406841467,0.0052246875684245,0.3253208432707577,0.379309459974147,0.0773713700616424,1.0,0.5270978948163731,0.3565942330302398,0.1875257633957659,0.9468402226702388,0.0,0.5126499643216097,0.0243566027908981,0.048677497658882,0.7234357884704622,0.0132215227408378,0.0173471288833754,0.1361109917613831,0.0635546184823383,0.0045344860777466,0.0347354215532277,0.488312052228998,0.102511517436721,CC(C)(C)c1cc(C=C(C#N)C#N)cc(C(C)(C)C)c1O,1,3.511325447,CC(C)(C)c1cc(C=C(C#N)C#N)cc(C(C)(C)C)c1O
10744,0.4413985689183659,0.755398772177557,0.0067578534808685,0.3244015408347007,0.4264196050458324,0.0118621935246749,0.0116994244447327,0.0059087712177403,0.3491644558379836,0.3498098906907695,0.0205244918101572,1.0,0.4585317409137727,0.3567224855057458,0.2276556869592822,0.9474450044691384,0.0,0.5337121579179684,0.0061313553995079,0.048677497658882,0.8556469079117848,0.020597102299143,0.0059329746043822,0.17228093735484,0.0823457121221682,0.0122172715355769,0.0348050519948767,0.4880211586737085,0.0,Cc1cccc(C(=O)c2ccccc2)c1C,2,1.630824604,Cc1cccc(C(=O)c2ccccc2)c1C
2055,0.5743313977651614,0.7457456260182769,0.0177398602505987,0.307875473477457,0.5266773545623538,0.0235816948864559,0.011315213880795,0.0512544701694471,0.3491381843677255,0.3548587967395592,0.0379892600421372,1.0,0.5523682193004095,0.357028805425875,0.1848219679088984,0.9490223335085134,0.0,0.3778275211990082,0.0160952569098974,0.1674973461058896,0.855657097348673,0.0459499049643091,0.0338657489468402,0.2564300847578704,0.0431878877343735,0.0289664506554546,0.0348070742588185,0.4880090393173949,0.1456142934694042,COc1ccccc1N1CCN(CCCc2ccc3c(c2)CCC(=O)N3)CC1,2,2.880246353,COc1ccccc1N1CCN(CCCc2ccc3c(c2)CCC(=O)N3)CC1
2180,0.5761642123749227,0.765582458711744,0.0217185613333597,0.228743152934273,0.401235902404204,0.0,0.2091795126557446,0.0097176174564247,0.3488746654139043,0.4549850104741308,0.0491308074672149,1.0,0.6891166827148242,0.3596188367546715,0.1987458660740269,0.960759161273819,0.0,0.4990718695308651,0.0197051058709433,0.0513411378087719,0.855901687415836,0.0182534351379825,0.0312769270829672,0.0228454435617018,0.071686106072974,0.0030418257338603,0.5908965424450026,0.487970760632892,0.1849933709286572,CCC(C)n1c(=O)[nH]c(C)c(Br)c1=O,2,2.609980444,CCC(C)n1c(=O)[nH]c(C)c(Br)c1=O
11567,0.6027236701619045,0.9409942799163468,0.0821829410716759,0.0322133790746889,0.5982628073565238,0.081854973360758,0.1359168701132809,0.0346949250697077,0.3455204503940943,0.4561033901418697,0.0073150520623366,1.0,0.6939284150764954,0.3559383301358911,0.2849679144351342,0.8461920827780706,0.0265342223587658,0.5323934133467498,0.0775740378225965,0.0265388823119662,0.8557428444763946,0.060694842927619,0.0804609613432328,0.4606006083282552,0.2030736007178143,0.0263969085447315,0.1745517035023755,0.4878459508073252,0.1493116894324039,Nc1ccc2cc(S(=O)(=O)O)cc(O)c2c1N=Nc1ccc(-c2ccc(N=Nc3ccc(O)c(C(=O)O)c3)cc2)cc1,3,1.766058461,Nc1ccc2cc(S(=O)(=O)O)cc(O)c2c1N=Nc1ccc(-c2ccc(N=Nc3ccc(O)c(C(=O)O)c3)cc2)cc1
3346,0.5747317497895963,0.7294938776174951,0.0221619588669609,0.3508590351151916,0.3203385613453064,0.0118621935246749,0.0096628204310562,0.0110722843636215,0.3473831282947254,0.3744448063618901,9.134120781371808e-05,1.0,0.6646378942208916,0.3583399650262032,0.2343116914040797,0.95555229665951,0.0058633814946676,0.5391868884037203,0.0201073974964529,0.0542193706370654,0.8556444145875768,0.0051802694592421,0.0179343183870326,0.0508803414741729,0.0145070877644708,0.0054076901935295,0.0348051489276036,0.4880207216949638,0.256690093820607,NC(=O)c1cccnc1,2,1.4202937080000002,NC(=O)c1cccnc1
7462,0.5740453023845176,0.938913824676324,0.0197034778994041,0.2533664182554876,0.5243655510183949,0.0362157852837298,0.0118725056702281,0.0417222219334349,0.3490963138556308,0.4343888611581826,0.1048597143747431,1.0,0.5087508529087347,0.3563127979354025,0.156758784710805,0.9454749591791364,0.0170440911104767,0.4290612959561527,0.0178768341085828,0.0258894014028364,0.8566174717264518,0.0089724899003046,0.0253914749503825,0.1574135797763053,0.0217606316467063,0.0291956522927966,0.0348413404851296,0.4879404038077636,0.0469728991726038,CCN(CC)CC#CC(C)(C)OC(=O)C(O)(c1ccccc1)C1CCCCC1,2,2.719791116,CCN(CC)CC#CC(C)(C)OC(=O)C(O)(c1ccccc1)C1CCCCC1
8545,0.4403619200989974,0.7098614168150574,0.0182703537283002,0.0492696329948147,0.4095967865209188,0.0509065519674674,0.641128448084135,0.0469867397059875,0.3545165968066527,0.4227678887739733,0.0483947592632376,1.0,0.6486260326555263,0.3674017422212677,0.2459948068440805,0.4907699901647059,0.0460747242090255,0.4415454809391291,0.0165765701047035,0.0,0.8541308387191632,0.0,0.0675528268571947,,,0.0,0.139968803957937,0.4883120968524103,0.0,C[SiH]1O[SiH](C)O[SiH](C)O[SiH](C)O[SiH](C)O1,2,2.038556172,C[SiH]1O[SiH](C)O[SiH](C)O[SiH](C)O[SiH](C)O1
2267,0.442496691677066,0.958642966942806,0.0399453670896098,0.2372637445769397,0.547527804929236,0.0725742627303536,0.0104542638408646,0.046624697659551,0.3488572971885603,0.3947489601360513,0.1332831535004857,1.0,0.5159195496723784,0.357969153419603,0.1618111363967527,0.95352634194742,0.0352163808599633,0.4230691824660404,0.0362421651909987,0.0798683376910345,0.856754747294384,0.0954387587243982,0.0359098011459935,0.3070926319627872,0.1149198582152532,0.0756240031942998,0.0348560484737398,0.4878976159469873,0.0,CCCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,2,2.15892209,CCCC(=O)OC1(C(=O)CO)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C
2652,0.5760509947139603,0.7582236859426638,0.0233140006730141,0.1179912566775223,0.4829689067992355,0.0364649911756295,0.1356451423903714,0.0351544857332034,0.3491252858153858,0.3689628842698017,0.0773713700616424,1.0,0.5765480317170025,0.3583051239073974,0.1588508765677873,0.8493940415774334,0.0,0.4623178094010238,0.030240117813976,0.0561790697707233,0.8556665878403593,0.0205878422962592,0.0316566727076323,0.2128286112662315,0.1035216651109652,0.0463303505301184,0.1745016979078235,0.4877251751183251,0.0568347050514335,CCC/C(=N/OCC)C1=C(O)CC(C2CCCSC2)CC1=O,2,1.917,CCCC(=NOCC)C1=C(O)CC(C2CCCSC2)CC1=O
4356,0.5737797999047032,0.7288012607592252,0.0095251291593261,0.2650669026302045,0.3954119268891389,0.0,0.13591411857159,0.0223633927328082,0.3485113346590253,0.3346625897624339,0.0777371231242726,1.0,0.5652221156693455,0.3617183791572533,0.1473631777498681,0.844418131185351,0.0,0.612381641307707,0.0316948330669348,0.0528631719455289,0.5932016834122993,0.0,0.0245249350884797,0.0354520174338669,0.0366313342828796,0.0,0.1745211413320498,0.5356405449167467,0.1739663743060271,CCC(C)NC(=S)C(=S)NC(C)CC,0,4.588118509,CCC(C)NC(=S)C(=S)NC(C)CC
1596,0.4421556502120509,0.9378604643509184,0.0140659949721886,0.0244049757859761,0.4529348768370002,0.0336788742236962,0.1391476247508625,0.0185604064735928,0.3516178485069404,0.4594187606064061,0.0277482026646801,0.8598746764181778,0.7743424694832581,0.3574677937980579,0.25180904880406,0.8417290443778404,0.0067472271147498,0.5416476272198256,0.0344605879923133,0.0433893516920389,0.8545986011690799,0.0161929921688284,0.051317127741285,0.082294637961315,0.0239506741958061,0.0052359735152472,0.2040105899812772,0.4881260635254747,0.0,CCOP(=O)(OCC)SCSc1cc(Cl)ccc1Cl,0,3.978026664,CCOP(=O)(OCC)SCSc1cc(Cl)ccc1Cl
10029,0.3458309526856074,0.9375292357181956,0.0,0.2463344548234563,0.4374658440910969,0.0,0.0663141465172233,6.257541731269304e-05,0.3540847136602359,0.3368006530669363,0.0064855813891199,1.0,0.5609979833360207,0.3570387035923747,0.3553416937852209,0.948833774121218,0.0043012248624508,0.6114163694154591,0.0,0.0439456013476431,0.5921546523408169,0.0219780219780219,0.0233033167809224,0.1595779029699106,0.0222338363809502,0.012091962873991,0.2040304967328863,0.7854219358367485,0.0,Clc1ccc(C(Cl)(Cl)c2ccc(Cl)cc2)cc1,1,3.26043911,Clc1ccc(C(Cl)(Cl)c2ccc(Cl)cc2)cc1
3860,0.6024258445486479,0.7275147366348331,0.0278231952334765,0.2878222150586227,0.4253642965746679,0.0118621935246749,0.0096650849698222,0.0352668525298418,0.3491596605950738,0.4441019951004464,0.0192231771562905,1.0,0.6566773582712002,0.3583369908384802,0.2250500701113842,0.9556179508249476,0.0059863973747327,0.5360317421414906,0.0252437995007273,0.0785581194665064,0.8556668283574302,0.0225375006214616,0.0398520351746607,0.0726730077223788,0.0111169181904751,0.0093815146918894,0.034805238108385,0.4880202217398161,0.3996190212180124,CC1CN(N=Cc2cccnc2)C(=O)N=N1,3,1.56948963,CC1CN(N=Cc2cccnc2)C(=O)N=N1
12798,0.5748380656747789,0.7058326074674958,0.002565371444407,0.3392769294309015,0.2680811909648863,0.0,0.0004472594135646,0.0452078911730665,0.3524415397288256,0.2153798951615274,9.134120781371808e-05,1.0,0.4699584163579938,0.3668389251391008,0.0722974045559172,0.9983474576037232,0.0,0.5305102090049252,0.0023275444047341,0.0291739040252177,0.7123991841112013,0.0,0.0130315810489185,,,0.0,0.0175733169549676,0.5354820058064083,0.3504218792735277,CN(C)CN(C)C,2,1.761396882,CN(C)CN(C)C
11659,0.4414558266816475,0.7051351207926374,0.0109622122369801,0.3019991493214612,0.3345352372290951,0.035158504085343,0.0040509370523721,0.0266455493787441,0.3524258177424204,0.4077934484667,0.0402970957861286,1.0,0.5066633932679988,0.3637439134257675,0.0991380878824326,0.9816688914678124,0.0064280707256675,0.5260425777933904,0.0099459420628221,0.0867105110487778,0.8545965160678782,0.0,0.0193359885063384,0.0193631205988878,,0.0,0.0348143064517348,0.4881618622321868,0.0,CCOC(OCC)OCC,3,1.322049363,CCOC(OCC)OCC
3135,0.4416124742425513,0.9585308915273668,0.0215245749124091,0.2382362207036204,0.5100973141321483,0.0363584774466237,0.0660278793941649,0.0225790976438279,0.3472381826724233,0.3394370728593208,0.0958527820724832,1.0,0.5324216311176804,0.357488087682739,0.1852253193171618,0.951055913131157,0.0055595223406923,0.5262682023450697,0.0195291032847829,0.0737938331775037,0.8558162340144413,0.0994774743531389,0.023359874261315,0.2430607945340445,0.1001130100746311,0.0743247065540408,0.2040017881308263,0.4879714739205923,0.0,CC(=O)C1(O)CCC2C3C=C(Cl)C4=CC(=O)CCC4(C)C3CCC21C,3,1.559783378,CC(=O)C1(O)CCC2C3C=C(Cl)C4=CC(=O)CCC4(C)C3CCC21C
11869,0.5880146217996505,0.9361368322801858,0.0232150280092638,0.2683732948499174,0.5176973820028649,0.0354438884111308,0.011582996280377,0.0298553740432532,0.3488958993775791,0.3877472652090907,0.0695639580695584,1.0,0.5562293211423035,0.3568626532077688,0.1830238114136045,0.9481558414191372,0.005497857406268,0.3753229429000664,0.0210628401070382,0.0730162464883231,0.8558566392467064,0.029081678048021,0.0320307795139982,0.1667132397214366,0.1146871420312425,0.0104719470304945,0.0348180445971057,0.4879707863475175,0.0970976042687292,COc1cccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1C,3,1.691349121,COc1cccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1C
11719,0.442272174603401,0.7130456374191245,0.0104119242265286,0.3015741928697822,0.432721467717317,0.0235816948864559,0.0109697468434641,0.0060968568336358,0.3491257033143353,0.3947223660744975,0.0773713700616424,1.0,0.4738125491029075,0.3572192130417765,0.1534107102517292,0.9498799474778558,0.0,0.4435725469964369,0.0094466694204486,0.0280895348853616,0.8566100164174019,0.0125062767852494,0.0125670120137876,0.1130132454711673,0.0140064392381388,0.0060459814369954,0.0348393240849182,0.4879543115396906,0.0,CCCCCCCC(=O)Oc1ccc(C)cc1,2,2.16572459,CCCCCCCC(=O)Oc1ccc(C)cc1
12772,0.59596232211341,0.9368266611380416,0.0283220174587778,0.2666023831412051,0.5233265262848527,0.0460870040075247,0.0660694939851879,0.0406861633553023,0.3528719099284226,0.406045392288438,0.0567350975505118,1.0,0.707864515130518,0.3567606461314074,0.239322854298305,0.9474519897668756,0.0057442031551818,0.3790751315467854,0.0256963775794256,0.0455362232165648,0.8558324395171839,0.0780986549907057,0.0596504520485288,0.1865124238068356,0.0856223703230987,0.0334125268629522,0.2040105840711425,0.4879859163536303,0.1436717128618241,CC(C)OCC1COC(Cn2cncn2)(c2cc3cc(Cl)cc(Cl)c3o2)O1,2,2.615184894,CC(C)OCC1COC(Cn2cncn2)(c2cc3cc(Cl)cc(Cl)c3o2)O1
11578,0.4422520218653969,0.7069455370200163,0.0147667214315406,0.2273826038095459,0.204328640270571,0.0244962839219488,0.2091793445872726,0.0166470768721958,0.3472448454013676,0.4101388336046744,9.134120781371808e-05,1.0,0.7425946252695479,0.3638837217662715,0.2677554022144614,0.9803899876143556,0.0059250464290919,0.5829777966129275,0.013397747885275,0.0,0.8556534304759937,0.0,0.0165387673265194,0.0129087470659252,,0.0,0.5908965411799074,0.4879531228091882,0.0,O=C(O)CBr,1,2.9814842980000003,O=C(O)CBr
6766,0.5769659833034095,0.935418815632706,0.0167263801737959,0.0260122400435223,0.3828812550731334,0.0219008117552745,0.6409743050406758,0.0220742717992956,0.3252496696089115,0.3916985853473815,0.0580527228568976,1.0,0.593779690379137,0.361808766528791,0.1488070171739821,0.4905685207516713,0.0084974401027339,0.4702313655135387,0.0151757331944469,0.0858965422512135,0.8535457013772643,0.0,0.0259837863618164,,,0.0,0.1399236569493515,0.4882797866118564,0.0821147372221175,CCO[Si](C)(CCCC#N)OCC,2,1.732225546,CCO[Si](C)(CCCC#N)OCC
3585,0.5732473753941731,0.7457162192513708,0.0207129990696569,0.3352788290037765,0.3572963385119124,0.0235816948864559,0.0109182250747856,0.013284044807376,0.349046478289825,0.4234896358855726,9.134120781371808e-05,1.0,0.6217239213011533,0.3572379424187475,0.2091682970870703,0.9500265772513052,0.0059250464290919,0.4099426399902588,0.0187927659345198,0.024880933399369,0.8565206459595474,0.0115556796277628,0.0177831379028626,0.0716843065406138,0.0345428495674741,0.0060459814369954,0.0348406060712134,0.4879504376876945,0.1002411435222135,COC(=O)c1ccccc1N,2,1.715558259,COC(=O)c1ccccc1N
1758,0.5744167861275347,0.7586101736820301,0.0118569251172826,0.1188458583018952,0.5216741523886284,0.0126340903972739,0.1356458454722088,0.0681219510002483,0.3526657409499891,0.3417861282656051,0.0240132426254404,1.0,0.620366062981548,0.3574195003689699,0.2064464834735314,0.8492502693453622,0.0,0.496236303000205,0.019845189561969,0.2146234187681729,0.7138870776590415,0.0470167940075019,0.0409388217995155,0.2371005193545993,0.0737783374074686,0.0296156424732595,0.2040017910649976,0.488312009333322,0.1555642966005081,OCCN1CCN(CCCN2c3ccccc3Sc3cccc(Cl)c32)CC1,1,3.284139495,OCCN1CCN(CCCN2c3ccccc3Sc3cccc(Cl)c32)CC1
12329,0.5740794616016036,0.7400506492498168,0.0195926285160038,0.3200588540526209,0.4003163194677721,0.0126340903972739,0.010976517445262,0.0251354783948393,0.3524334781894823,0.31729168927555,0.0205244918101572,1.0,0.5466225998117162,0.3571793379444346,0.1453721401500119,0.9498076752665736,0.0,0.4755180459317694,0.0177762612022054,0.1070253057093176,0.7128415114552419,0.0154168328399009,0.0187040546622098,0.0968676159916614,0.0239506741958061,0.0052359735152472,0.0347353193072634,0.4883121530407656,0.1748571165473054,CCN(CCO)c1ccc(N)c(C)c1,1,3.564147754,CCN(CCO)c1ccc(N)c(C)c1
6245,0.5732465128113697,0.9351925835905788,0.0263188107444723,0.2625370386035418,0.2707471917108931,0.0252681807945478,0.0064060133332807,0.0293436126776298,0.3524658694710768,0.2929091497666465,0.0184810815636996,1.0,0.5846302179521182,0.3613895488300762,0.0902550797682356,0.970379053157878,0.005497857406268,0.6935390440548257,0.0238788814856054,0.0,0.7111717822635049,0.0,0.0167286945266552,,,0.0,0.0347445194280297,0.4882608856720062,0.1498137213460184,CC(N)(CO)CO,3,1.021712153,CC(N)(CO)CO
11676,0.4422694348366194,0.7078262551281668,0.0104119242265286,0.305221708934393,0.3660883733957653,0.0235816948864559,0.0065761779823512,0.0127756549743119,0.349120487508112,0.3895674223731622,0.0773713700616424,1.0,0.4669148854654289,0.3613749536214062,0.1070075998095087,0.970156620205098,0.0,0.4102537364742274,0.0094466694204486,0.0280895348853616,0.8565174289165557,0.0,0.0123559894840127,0.0364448412033468,,0.0,0.0348392676791761,0.4879543671691582,0.0,CCCCCC(=O)OCCCC,3,1.361143348,CCCCCC(=O)OCCCC
743,0.4421773364768746,0.9376490459278424,0.0140659949721886,0.0285485676274265,0.4361191510367074,0.0336788742236962,0.1359080194298293,6.257541731269304e-05,0.3506182469588198,0.5768812507534224,9.134120781371808e-05,0.832403472859462,0.6839400058830855,0.3574632357548722,0.2845096392129885,0.8695538142251446,0.006896935284726,0.4584150074100815,0.0162856270541118,0.0491758707299287,0.854793331064156,0.0126890169052664,0.0322973252952042,0.0839579657657599,0.0036267719411177,0.0139625960406593,0.2040208296138603,0.4881261240439102,0.0,O=P(Cl)(Oc1ccccc1)Oc1ccccc1,2,2.368466372,O=P(Cl)(Oc1ccccc1)Oc1ccccc1
1277,0.57695684827476,0.9419723601735812,0.067677507472436,0.0304559157963826,0.5437795874587296,0.0769542413893878,0.1359904588091421,0.0629313228656167,0.3462991283278734,0.4712219402258137,0.0251403970326668,1.0,0.7865298323315353,0.3586569285484827,0.2463481309660145,0.8450254480388629,0.0356770784378567,0.3930092498618532,0.067423358057506,0.0271096853185327,0.8559579682994451,0.0626523206144892,0.0976018524290713,0.1112627312754254,0.077236367292861,0.0281610550844547,0.1745591155029786,0.4878885983430772,0.2509542136809692,CCS(=O)(=O)c1nc2ccccn2c1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1,3,1.797488211,CCS(=O)(=O)c1nc2ccccn2c1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1
4827,0.9956566904983049,0.9363813089932002,0.0446327124448227,0.11595447015159,0.540201750869665,0.0702736400823283,0.1356455143003547,0.0558142420498032,0.3471904317398231,0.4301295199500026,0.0635058479857055,1.0,0.7835413342786324,0.3571093423863665,0.2653231639458044,0.8493474844191232,0.0454658421706953,0.4439972638248707,0.049582442844058,0.0207670701090875,0.995193967325526,0.1717616636855399,0.0694873055463587,0.095341603264422,0.2741067457857214,0.1509421401740696,0.2040017926880889,0.4132594141469435,0.1316946354390657,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O,3,1.615547404,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O
444,0.442269571705506,0.7078518428631697,0.0104119242265286,0.3019963361730921,0.3652811890157224,0.0235816948864559,0.0082458925464085,0.0127756549743119,0.3417158302827229,0.4121402495834272,0.0576803150518898,1.0,0.4796836786201938,0.3596653550520662,0.1236183824113024,0.9617404318280331,0.0,0.4139836508299429,0.0094466694204486,0.0265811120099755,0.856519423527169,0.0,0.0122504398035025,0.0267339716560422,,0.0,0.0348392691249625,0.4879543658646667,0.0,C=CC(=O)OCCCCCCC,2,1.577879709,C=CC(=O)OCCCCCCC
5683,0.4423084420107894,0.744091945510544,0.0140659949721886,0.2922910199517033,0.443546305731704,0.0353011962482369,0.0661216057298488,0.019454453114988,0.349102376710087,0.456145127018292,0.0292568759261472,1.0,0.6655409419607988,0.3574547940870958,0.2522163113303919,0.9505819750726584,0.0059250464290919,0.3955343878902414,0.0127619834413893,0.0265388823119662,0.856542481895983,0.0181055276248427,0.0366514389779577,0.1102156358072921,0.0562755487149115,0.0045344860777466,0.2040193859430341,0.4879380352044948,0.0,CCCCOC(=O)COc1cc(Cl)c(Cl)cc1Cl,1,2.811441222,CCCCOC(=O)COc1cc(Cl)c(Cl)cc1Cl
4306,0.5743385823200458,0.7522883021037288,0.0093232249252756,0.1188467761857048,0.5080525800282878,0.0118621935246749,0.1356458197984593,0.038342781700877,0.349118599339779,0.3455240245356086,0.0531787773437739,1.0,0.5565860836611461,0.3572102920588758,0.1951335929244306,0.8492502859335377,0.0,0.4940210524984608,0.0175463802733427,0.1238931052065271,0.855642902984826,0.0346455476809275,0.0270960552947923,0.2796323273903581,0.0841173820100242,0.0187328758866676,0.1745017015944797,0.4880210061474327,0.1072724369330609,CCCC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2,1,3.0725182610000004,CCCC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2
12889,0.5798353010345034,0.7042646049049442,0.011651061976682,0.2877418661697619,0.2393144360165433,0.0,0.0060793060284565,0.006170181927118,0.3418121131005232,0.26394999828838,0.0389142321660431,1.0,0.5734579813760039,0.3617219317151498,0.107887967298992,0.9720354124633622,0.0,0.5823120243060784,0.0105709308381674,0.0,0.8585603097265869,0.0,0.0116278969113353,0.0129087470659252,,0.0,0.0348997446774719,0.4858984920380791,0.1894812671319534,CCC(C)N=O,2,1.971644888,CCC(C)N=O
7286,0.4425066750871684,0.7400305074228934,0.0399453670896098,0.261532543008203,0.5284890468026698,0.0725742627303536,0.0094233376777118,0.0476414773256791,0.3488424082298783,0.3902923115765193,0.1332831535004857,1.0,0.5086524571051066,0.3589162557606795,0.1405941006926636,0.958175414811942,0.0238654747577756,0.4054527875874129,0.0362421651909986,0.1641369423471195,0.8566475166298843,0.0361698529618354,0.0353683937817417,0.2840779498127094,0.1030180193811008,0.0316912782441449,0.0348565271601193,0.4878947177323084,0.0,CCCCC(C)CC(O)C=CC1C(O)CC(=O)C1CC(=O)CCCCC(=O)OC,0,3.969914438,CCCCC(C)CC(O)C=CC1C(O)CC(=O)C1CC(=O)CCCCC(=O)OC
3848,0.5741211831931217,0.7518189624422162,0.0195609572636037,0.3097009382360885,0.4462204264129741,0.0237243870493498,0.0112118334488984,0.0301907727856153,0.3488779299175523,0.3681016366230883,0.0394734512273189,1.0,0.581879454895872,0.3569952840994776,0.1846760655607587,0.948861838909832,0.0,0.5055441285719624,0.0177475260860975,0.0816021877400204,0.8558229212829801,0.0277486717965912,0.0256650975123688,0.1329922818822454,0.0540394116935326,0.0244280720757775,0.0348148761008935,0.4879708648402361,0.1457290149973787,Cc1cccc(C)c1NC(=O)CN1CCCC1=O,2,2.318864568,Cc1cccc(C)c1NC(=O)CN1CCCC1=O
3126,0.4401397054381759,0.7520097611337451,0.0099210198143272,0.2487509996319242,0.3891128982769263,0.023439002723562,0.0090987929020742,0.024744208647761,0.7043035497327931,0.3221969879321001,0.0550680298340149,1.0,0.5163339811206057,0.3601715219799097,0.1900615128184775,0.96434063829962,0.0,0.5095647989687314,0.0090012751207772,0.0,0.8536709010504105,0.2451317677918564,0.0133767410660189,0.1043724112209101,0.2107316604915282,0.2744922039787691,0.0347633012410175,0.4881935376783184,0.0,C1C2OC2C2C1C1CC2C2OC12,1,2.8931644380000003,C1C2OC2C2C1C1CC2C2OC12
9917,0.5744081761109914,0.7515693055713677,0.0118569251172826,0.3089294151418193,0.5273842258597835,0.0126340903972739,0.011633111618209,0.0681219510002483,0.352706887120519,0.3269066759231116,0.0190403006249754,1.0,0.5198094578750286,0.3568584540085521,0.1784505126180314,0.9481486451482368,0.0,0.4924106880756094,0.0107577090928682,0.164288744619897,0.7138681499871363,0.0268199345157409,0.0280749016391918,0.2597906901060833,0.0447712474836367,0.012091962873991,0.0347353574797339,0.4883119959815456,0.150295969238812,OCCN1CCCN(CCCN2c3ccccc3C=Cc3ccccc32)CC1,2,2.194936726,OCCN1CCCN(CCCN2c3ccccc3C=Cc3ccccc32)CC1
6110,0.4422611106470064,0.5063098201342278,0.0104119242265286,0.3432453442915663,0.2363822512865371,0.0235816948864559,0.0082053006051608,0.013284044807376,0.3415462183338384,0.4765259812134661,9.134120781371808e-05,1.0,0.5686047385017109,0.3596990213341342,0.166891816810858,0.9620187155828808,0.0,0.4159843539116854,0.0094466694204486,0.0,0.8552736693132207,0.0,0.0119094021417303,,,0.0,0.0348391318050368,0.4879545044630896,0.0,C=CCOC=O,1,2.841531023,C=CCOC=O
2639,0.5760757399150076,0.937799156293879,0.0858647241631861,0.248555153823346,0.6531717424043629,0.1807573636589734,0.0087152174752928,0.1766560645373248,0.3489997070341449,0.4223141341846366,0.2644832032253054,1.0,0.5576257141158161,0.3599209615466222,0.1308476715162184,0.9631404020400716,0.1009974700791426,0.4161318596396854,0.0779044916578365,0.1943965993975377,0.8568041146572813,0.0347119811141444,0.1078124795366776,0.2287070711573507,0.4099544086328304,0.0130272794573251,0.0349103142066767,0.4876986480878156,0.0435494083012206,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)/C(=N\OCOCCOC)C(C)C(O)C1(C)O,2,3.004,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=NOCOCCOC)C(C)C(O)C1(C)O
2368,0.6024207669061539,0.7129204925322429,0.0503454145964884,0.2703393708665169,0.4230265818536365,0.0,0.1358645121280415,0.0112550859434878,0.34730183064104,0.3496895854263574,9.134120781371808e-05,1.0,0.6736709452410762,0.3574279964576981,0.2246233901573609,0.8453267976403477,0.0,0.5500367040838601,0.0572044323916595,0.0,0.7400877021855213,0.0103605389184842,0.0488704327245493,0.082127589492703,0.0191754998287492,0.0060459814369954,0.1745121576133136,0.5251137719848482,0.5086677962915791,NC(=S)N=Nc1ccc(NN=C(N)N)cc1,2,2.5002218330000003,NC(=S)N=Nc1ccc(NN=C(N)N)cc1
1735,0.575640155980589,0.9389113098053912,0.014184762168689,0.2668122059182384,0.4719244012897113,0.0126340903972739,0.066027427438715,0.0293090664417496,0.354696272433904,0.3549850275649412,0.0085390544487978,1.0,0.6182882037550533,0.3569120722491419,0.2685743036364116,0.9483824203538996,0.0056825382207575,0.506308996986758,0.0128697401267936,0.1236207666174343,0.7184081226314982,0.0937348093008138,0.0262277670379216,0.2150857734746931,0.0596824975372054,0.0427845253200288,0.2040017861187614,0.4883121135256991,0.134830799636617,OC1(c2cccc(Cl)c2)c2ccccc2C2=NCCN21,1,3.1534276360000004,OC1(c2cccc(Cl)c2)c2ccccc2C2=NCCN21
6412,0.5956815735122809,0.7539062835264467,0.0301431144717828,0.3251584818829402,0.4369268095882979,0.0235816948864559,0.0117526706238422,0.0232093011224943,0.3491449125619078,0.477055868877808,0.0103079165089854,1.0,0.6692888308714852,0.356471599457381,0.22278393742251,0.9463331543581408,0.006048062309157,0.4301451946606054,0.0273486467556257,0.0471268450854866,0.8565248580141861,0.0220989586662641,0.0391991209386412,0.1048201100092691,0.0391923478606474,0.0091875655461438,0.0348394261442921,0.4879536839305842,0.2990821641552187,CCOC(=O)NNc1nncc2ccccc12,1,2.8635155130000003,CCOC(=O)NNc1nncc2ccccc12
3315,0.119487242647061,0.7033420263260504,0.0,0.2587860988264333,0.204328640270571,0.0,0.1355729367694432,0.0053696592341029,0.3521601520351289,0.198707271391956,0.0377457108392592,1.0,0.4516183269953444,0.3617693682289648,0.1069264756462154,0.8507575882368811,0.0,0.7317715294298911,0.0139365313122968,0.0,0.4292176765390134,0.0,0.0055040273575607,0.0129087470659252,,0.0,0.1744982609487159,0.7930089969707421,0.0,CCC(C)S,3,1.241168935,CCC(C)S
5754,0.4422688432047137,0.7078135224805608,0.0104119242265286,0.3201038882850717,0.2920513742951754,0.0235816948864559,0.0054170813081825,0.0127756549743119,0.3490252010708789,0.3892634190324571,0.0394734512273189,1.0,0.5048191033865701,0.3624055509651959,0.1143505040082547,0.974901310224328,0.0,0.4102139512744163,0.0094466694204486,0.0280895348853616,0.8565170987491248,0.0,0.0121095152378122,0.0213118718430335,,0.0,0.0348392484957453,0.4879544252477072,0.0,CCCOC(=O)CC,3,1.065013176,CCCOC(=O)CC
11911,0.574044059534262,0.7405959057222871,0.0012826857222035,0.1140047152044251,0.439171413746493,0.0,0.1358735875340591,0.0116318172057131,0.3548287664846732,0.3127023141762962,0.0288805333961865,1.0,0.5904843221251379,0.3572707047909215,0.2487515010151852,0.8450320541744542,0.0,0.5491495573592358,0.0113072681884305,0.1292042932791218,0.7118656603783085,0.0397855049107556,0.0201170143692963,0.1744246805232565,0.0299713482818298,0.0460654049428806,0.204001787141187,0.5355849680692195,0.0826234961621005,Clc1ccccc1CN1CCc2sccc2C1,2,2.170843265,Clc1ccccc1CN1CCc2sccc2C1
7893,0.5815922410302059,0.9375185680722236,0.0371464201587521,0.2645470286878268,0.3957272439819479,0.0360116945027766,0.0070867043844884,0.0296965019161522,0.3472199194828268,0.4819114235706575,0.0389142321660431,1.0,0.6908912265015072,0.3607056219381497,0.1589856999232743,0.9673571726361442,0.0164327273323824,0.5126485377071613,0.0337026993049693,0.1129494795652535,0.9952011857008558,0.0,0.0425221927991651,,0.0048356959214902,0.0,0.0349618065902009,0.4852861194082326,0.2574955345252684,CNC(=O)O/N=C(\C)C(C)(C)[N+](=O)[O-],0,4.194,CNC(=O)ON=C(C)C(C)(C)[N+](=O)[O-]
5251,0.5747749866821714,0.7629736894830995,0.0466280013460282,0.2519060171011977,0.6162402833005645,0.105760896581817,0.0119083506015846,0.0908185501666864,0.3488567885549701,0.4287458085915268,0.0554439055853811,1.0,0.5840742720590999,0.3566232517535068,0.1955869107577081,0.9470056342044508,0.0239164929046684,0.3751291091735311,0.0423052746897505,0.2140942703260329,0.8570479692681606,0.0987041015737468,0.0710754214571465,0.5005358169353347,0.3746795353852923,0.0526251849196487,0.0348807894436933,0.4878610582574542,0.0600863025045061,COC(=O)[C@H]1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2C[C@@H](OC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC,2,2.803,COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC(=O)C=Cc2cc(OC)c(OC)c(OC)c2)C1OC
7277,0.576104924509478,0.9352066916230192,0.0178705041667491,0.1174083386898827,0.4763330832770296,0.0238309007783555,0.1356753559563315,0.0526874806184331,0.3490675514207272,0.4922412578275076,0.0858602049747544,1.0,0.6076216290679679,0.3612131746341208,0.1359161516262896,0.8490024576281957,0.006048062309157,0.5421252244195347,0.0343887502020437,0.161945493736605,0.8568471815033685,0.0,0.0459801605689301,0.0196684514230847,,0.0,0.1745115347343311,0.4876757533401252,0.1781477643996593,CCCCN(CCCC)SN(C)C(=O)ON=CC(C)(C)SC,0,4.446619172,CCCCN(CCCC)SN(C)C(=O)ON=CC(C)(C)SC
4922,0.5747514718293922,0.9378030042554972,0.023310041766464,0.2605717075448994,0.4517736105513664,0.0,0.0110105120704845,0.0051008047451051,0.3490224568089603,0.4034626861443326,0.0476466162820331,1.0,0.5461543164739002,0.3573614679175031,0.1923992975632986,0.9506968798478118,0.005497857406268,0.534234808235545,0.0211490454553617,0.0773378355508102,0.8556610761825145,0.0457486943639503,0.0186525712284685,0.1933215058974736,0.0831011431271958,0.0165008063554046,0.0348054062558861,0.4880198901573334,0.1334339246636193,C/C=C1\C2C=C(C)CC1(N)c1ccc(=O)[nH]c1C2,0,4.208301586,CC=C1C2C=C(C)CC1(N)c1ccc(=O)[nH]c1C2
11074,0.5769655119566941,0.7107040817523143,0.0094182386824758,0.3304522399260374,0.3198848875664945,0.0,0.0109363121740418,6.257541731269304e-05,0.3252569949401399,0.3131492760361603,0.0095658209163945,1.0,0.4955915634770945,0.3572459854521299,0.2429071131637432,0.9500530632771754,0.0,0.5024931578479508,0.0085451051525655,0.0,0.7230253248121514,0.0063445084526332,0.005703853400214,0.0573864152797742,,0.0069812980203296,0.0177823690251483,0.5348788269016863,0.1192938322568905,N#CCc1ccccc1,1,2.647142073,N#CCc1ccccc1
10561,0.5760725881798978,0.7316217552798188,0.0200676973020051,0.119173242337543,0.4231472734026563,0.0238309007783555,0.1356642774891451,0.0247690083596165,0.34901592409634,0.4819021034440774,9.134120781371808e-05,1.0,0.7665049674143455,0.357260830686476,0.2510042022735488,0.8490330000294771,0.006048062309157,0.5461192728135147,0.0272947684129235,0.0771434024410775,0.8568398290424117,0.0115556796277628,0.0372466620058388,0.090748093934562,0.0274887336643547,0.0060459814369954,0.2040017869273055,0.4876758861389657,0.1504450932472251,CNC(=O)O/N=C(\SC)c1ccc(Cl)cc1,2,2.587,CNC(=O)ON=C(SC)c1ccc(Cl)cc1
7327,0.995656348168494,0.7396882494976734,0.030578594192284,0.338875017917397,0.4561242234441313,0.0344440473825803,0.010735670869215,0.0181966705395549,0.3490352315799914,0.3973634136291275,9.134120781371808e-05,1.0,0.7001710088226893,0.3574247465467621,0.2415921642526668,0.9509232831760088,0.0057740895981724,0.4123439163259705,0.0277437546021084,0.1110193028802801,0.9951931110153068,0.025602933929826,0.0372500154152883,0.162705651639516,0.0654057872166478,0.0099191705986397,0.0608287777339496,0.4132595652862443,0.1857220267321333,CNC(=O)c1cc(Oc2ccc(N)c(F)c2)ccn1,2,2.5962082840000003,CNC(=O)c1cc(Oc2ccc(N)c(F)c2)ccn1
4918,0.996982077853583,0.9389156514354368,0.0338961578811932,0.2544771331142902,0.5784870567571961,0.1240570061114391,0.0111906699855226,0.0307886021084729,0.3253474666792775,0.5461039949761636,0.0567656856925115,1.0,0.6968479947308664,0.3572319487541837,0.2530280618181965,0.9499383850057282,0.0533514189952339,0.4114868462048077,0.0307537580144034,0.0509198608394165,0.9970846379884346,0.1311589052827075,0.0712615323899016,0.2698459227335757,0.1178751661590699,0.154796493679799,0.0609034947576546,0.41303347801535,0.0286725611846114,CC1(C)[C@@H](/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F)[C@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1,3,2.034583541,CC1(C)C(C=CC(=O)OC(C(F)(F)F)C(F)(F)F)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1
12059,0.4395916771191768,0.7528850241188031,0.016017735901344,0.319168845065893,0.4561529396204152,0.0252681807945478,0.0118331882414339,0.0103867997195363,0.3542811874544636,0.3387040456601999,0.0504321221210816,1.0,0.481660402953753,0.3566797938822307,0.1898604895382414,0.9472370225876438,0.0,0.5893736749083675,0.0145327849715342,0.0,0.7124186006529472,0.0362110552496854,0.0116381945490663,0.1958811211944211,0.1256954949941451,0.0090689721554932,0.0347446692741882,0.4882607460758712,0.0,Cc1cc(Cc2cc(C)c(O)c(C)c2)cc(C)c1O,2,1.86463274,Cc1cc(Cc2cc(C)c(O)c(C)c2)cc(C)c1O
4927,0.4425990630333851,0.7087146322623002,0.0208238484530572,0.3109096524825884,0.4183754427323555,0.0471633897729119,0.0085914737215877,0.0254887345313112,0.3488618910084916,0.4333781860936118,0.0584224106444807,1.0,0.5267123638910837,0.3593532969464281,0.1428510199222158,0.9601410786506408,0.0118500928581839,0.4131499775298723,0.0188933388408972,0.053162224019951,0.8568338532646369,0.0,0.024741662186292,0.0652486465361437,0.0048356959214902,0.0,0.0348577324731827,0.4878635227125464,0.0,CCCCOC(=O)/C=C\C(=O)OCCCC,2,1.790281359,CCCCOC(=O)C=CC(=O)OCCCC
9642,0.5739608623883334,0.9423489708888018,0.0257606049209208,0.0212401872812524,0.4802844596396441,0.0544032134348342,0.1429071298184627,0.0405304475345989,0.3468056414446859,0.4689438038032563,0.0277482026646801,0.8676062858144834,0.7824051581469404,0.3574577948672158,0.2150765449832448,0.8269885320047875,0.0166177671373325,0.447917118279423,0.0414324455379752,0.1976617228768551,0.8551630034718046,0.0132021622020601,0.063941566407252,0.0845762194576071,0.0239506741958061,0.0052359735152472,0.20400179363819,0.4879416592227191,0.0595436766469569,CCN(CC)S(=O)(=O)c1ccc(OP(=S)(OC)OC)cc1Cl,1,3.889690432,CCN(CC)S(=O)(=O)c1ccc(OP(=S)(OC)OC)cc1Cl
5841,0.5763661038619514,0.7099347947204697,0.0129020764464854,0.3713421323059418,0.204328640270571,0.0128832962891735,0.0056320763608154,0.0111003665248645,0.3518026819031592,0.2598525561199403,0.0205244918101572,1.0,0.6044361641641572,0.3619667471823719,0.111167602587507,0.9737160190471218,0.0,0.6201266298246543,0.0117059679244266,0.0,0.7288304516252196,0.0,0.0114894539067745,,,0.0,0.0347618983473472,0.4877002451728155,0.2243244807356318,CC(C)=NO,2,1.343666235,CC(C)=NO
8287,0.5732468581866661,0.7098695985555943,0.0103010748431283,0.3623245462921375,0.273497521298272,0.0,0.0106772166037647,6.257541731269304e-05,0.3548210810227134,0.3013299253238173,9.134120781371808e-05,1.0,0.5049650571239144,0.3574467604318429,0.1963771926343361,0.951077842481188,0.0,0.6221871136983501,0.0093460965140712,0.024880933399369,0.5762041762604809,0.0089724899003046,0.0057991501845229,0.0392661070671372,,0.0069812980203296,0.0174252261762744,0.5357765871480191,0.1559403343478861,Nc1ccccc1,2,2.067082048,Nc1ccccc1
5753,0.5740453599517161,0.7500441079817947,0.0160494071537441,0.1140045267847251,0.4681699134372156,0.0244962839219488,0.1358736081114614,0.0228282107731481,0.3473583558644606,0.4226470896504045,0.0281384378035956,1.0,0.6769867319337877,0.3572424500418267,0.2606198087616663,0.8450319473461144,0.0119220905913562,0.5606579063250023,0.0247050160737055,0.1005725738238321,0.8556563347698275,0.0380587484243416,0.0315866675104485,0.2192673158214458,0.0835286088292904,0.0460654049428806,0.2040017884375696,0.4879528291411412,0.0705615038856637,O=C(O)C(c1ccccc1Cl)N1CCc2sccc2C1,2,1.944203393,O=C(O)C(c1ccccc1Cl)N1CCc2sccc2C1
7430,0.5769042634028765,0.7450240564907644,0.0567113363289059,0.3356438398495127,0.5343933598442557,0.0588828911346929,0.0109686150021919,0.0469089991447865,0.3488291549005083,0.470431618726221,9.134120781371808e-05,1.0,0.7010420290055642,0.357340284297398,0.253544328914993,0.950625463898894,0.0120961246183141,0.411954310160647,0.0514538172805804,0.0530777646239325,0.8568785082963107,0.0730294641158892,0.0717223614412876,0.2092804508518035,0.1387151708901061,0.0306051897483928,0.0348628711425852,0.4878579249979904,0.2657957002297309,COC(=O)Nc1nc2ccc(Oc3ccc4nc(NC(=O)OC)[nH]c4c3)cc2[nH]1,1,3.2970631110000004,COC(=O)Nc1nc2ccc(Oc3ccc4nc(NC(=O)OC)[nH]c4c3)cc2[nH]1
8586,0.5741337645622411,0.9410152663436852,0.0558522536075535,0.031597528619762,0.5203512733755584,0.08031117961556,0.135922352316124,0.0637131800882637,0.3454840116640605,0.4613880512636988,0.0610360120050549,1.0,0.7310729804828384,0.3572487424093166,0.238675935479888,0.8462391836044832,0.0549458723737835,0.5215664532060151,0.0627718611375513,0.0207670701090875,0.8561543756448158,0.1349602280765273,0.0681361339559034,0.1038713239578815,0.1392017962204495,0.1427529034332522,0.1745533111440884,0.4878450295688598,0.098940339222861,CC1(C)SC2C(NC(=O)C(c3ccccc3)S(=O)(=O)O)C(=O)N2C1C(=O)O,3,1.617440243,CC1(C)SC2C(NC(=O)C(c3ccccc3)S(=O)(=O)O)C(=O)N2C1C(=O)O
5175,0.4421495867890299,0.7078252566572801,0.0140659949721886,0.05467141225393,0.3331048155923832,0.0336788742236962,0.1356942255740402,0.0253081867370363,0.3491196278584772,0.5171630264832474,9.134120781371808e-05,1.0,0.7676013463748896,0.3640721628349454,0.2069564209356632,0.8703367032291217,0.0081936662536493,0.5418997064145752,0.0211921481295235,0.0514471734594843,0.854563801223919,0.0,0.0369410118283839,,,0.0,0.2040105722105711,0.4881262255253912,0.0,O=[PH](OCCCl)OCCCl,1,2.901,O=[PH](OCCCl)OCCCl
9982,0.5755703436188468,0.939080091846495,0.0325620063738395,0.117240707012916,0.4559997374980536,0.0371303743192227,0.1356452337558257,0.0395300057025101,0.3417508258330687,0.4473382957386271,0.0479622861404309,1.0,0.6477877892509233,0.3597047391105617,0.1753068212576902,0.849371398241881,0.0113612389009357,0.578127559718862,0.0386307717174619,0.0481345406657507,0.8556662064352667,0.0181218493140371,0.0373262577966986,0.0568320383334082,0.0546796674505108,0.0027206916466479,0.1745016972197627,0.4880063603037675,0.1306814477484553,C=CCSC(C)C1(CC(C)C)C(O)=NC(=O)N=C1O,1,2.833764522,C=CCSC(C)C1(CC(C)C)C(O)=NC(=O)N=C1O
2203,0.5752494748790788,0.7301463332564524,0.0163027771729448,0.345733884656205,0.3397011527746409,0.0357957728587655,0.0096644159416386,0.0112589689847476,0.3473598246578392,0.4716885343739481,9.134120781371808e-05,1.0,0.6366369141716723,0.3583417594274703,0.2087168624494007,0.9555398543207856,0.0059250464290919,0.5895317616426663,0.0147914010165047,0.0265388823119662,0.8556585931525467,0.0115556796277628,0.0182933017311669,0.0508803414741729,0.0145070877644708,0.0060459814369954,0.034838549115419,0.4879529703911346,0.131153908023408,C[n+]1cccc(C(=O)O)c1,3,1.44128146,C[n+]1cccc(C(=O)O)c1
9549,0.442296864869925,0.7298700209799965,0.0153724341336922,0.2838973239956808,0.3893931277021324,0.0353011962482369,0.0109070080854806,0.0256248614226001,0.3491779072975712,0.4187653742643452,0.0090982735100735,1.0,0.556542761963841,0.357267388144812,0.223320208298105,0.9501185675728052,0.0,0.4180939033959198,0.0139473069808372,0.0,0.8565403421055886,0.0167359490870049,0.0187109522025633,0.0997711613064773,0.0190096627068851,0.0122172715355769,0.0348413721414054,0.4879394581680241,0.0,O=C(OCC1CO1)c1ccccc1,2,2.1016569030000003,O=C(OCC1CO1)c1ccccc1
7989,0.5760722902020079,0.935206733470108,0.0200676973020051,0.1130727366055296,0.3999457452389551,0.0238309007783555,0.1357761596766108,0.0278756838022882,0.3490082770983811,0.4818325468788076,0.0445068053643114,1.0,0.7139957427097068,0.3622658562830415,0.1895428633791796,0.8479181860356954,0.006048062309157,0.545496172078681,0.0363822488820243,0.0308318529378149,0.8568393009940021,0.0411818340187519,0.0382524342629406,,0.0190096627068851,0.1624456717869424,0.1745148538363615,0.4876759106784591,0.1718953752174242,CNC(=O)O/N=C1/SC(C)(C)SC1C,0,5.3610000000000015,CNC(=O)ON=C1SC(C)(C)SC1C
11028,0.4395847701321955,0.7033535022454656,0.016017735901344,0.2871640446433846,0.238286411496581,0.0252681807945478,0.0059395338975467,0.0232360061678245,0.352450652307626,0.259514729562448,0.0287893285198262,1.0,0.5061179535012578,0.3618713930955793,0.089630327803794,0.972514704645826,0.0,0.6902031958488061,0.0145327849715342,0.0289035036829259,0.7113699726292851,0.0,0.0111627725360866,0.0182557251738753,,0.0,0.0347445309335686,0.4882608670347157,0.0,CC(O)CCO,3,0.954787394,CC(O)CCO
11378,0.576655156196493,0.9356460017064442,0.034189116965894,0.0283944263846692,0.5009253565005074,0.0447984470781475,0.6409608522613728,0.0323044465888784,0.3524240978428141,1.0,0.1197218624515112,1.0,0.6322071091659678,0.3615484590088387,0.1486540006656055,0.4911276222185267,0.0089808708801662,0.4984761204763177,0.0310195578384008,0.0,0.8555029294240892,0.0,0.061285125128979,0.0479932923847291,0.0145070877644708,0.0,0.1399261023459459,0.4877820718937783,0.1988116658075325,CCC(C)=NO[Si](ON=C(C)CC)(ON=C(C)CC)ON=C(C)CC,2,2.17971083,CCC(C)=NO[Si](ON=C(C)CC)(ON=C(C)CC)ON=C(C)CC
19,0.4422722823957219,0.7508665603788439,0.0104119242265286,0.3178592120502761,0.4045581900052214,0.0235816948864559,0.0113898463014985,0.0060968568336358,0.3491556146452989,0.4273763942702837,0.0292568759261472,1.0,0.512167990599307,0.3568910268687518,0.2191811315916402,0.9482848874915204,0.0,0.4485306542519015,0.0094466694204486,0.024338748829441,0.8566167099386206,0.043832437092494,0.0126953471051196,0.1393785566223715,0.0615483608011545,0.0179323220401807,0.0348393155072419,0.4879543516636995,0.0,CCCC=C1OC(=O)c2ccccc21,2,2.007507885,CCCC=C1OC(=O)c2ccccc21
7172,0.5751920805854203,0.7613579217779769,0.0068884973970189,0.3194409513692287,0.5138919301445316,0.011719501361781,0.0112637990734936,0.0361594207434476,0.352465869471077,0.3583284561222791,0.0307410671113289,1.0,0.5059818208164681,0.3571463575092382,0.1861808476863245,0.9495777033321878,0.0,0.3842158892270347,0.0062498877534526,0.0535412712912972,0.8536017782642759,0.040358322975741,0.0213466818482893,0.2671215798757976,0.0661023255532077,0.0292503500379137,0.0347526609921289,0.488240190379836,0.1053325386337977,CCN(CC)CCOc1ccccc1-n1c(C)ccc1-c1ccccc1,2,2.69709228,CCN(CC)CCOc1ccccc1-n1c(C)ccc1-c1ccccc1
3742,0.442334123317728,0.9381447892186188,0.0171697777073972,0.241599357347794,0.510245769176686,0.0354438884111308,0.0104065469359108,0.0181134609416756,0.3488463321599954,0.3901079142133685,0.1250183167908167,1.0,0.4759075340301016,0.3579713469197781,0.1549539019387505,0.9535401775503276,0.0,0.4125240748958418,0.0155780248199565,0.0798683376910345,0.856605502382476,0.0837482488758132,0.0183311820415543,0.2810017696039887,0.0872261808612092,0.0762350189769111,0.0348439438288773,0.4879130693801291,0.0,CCC(=O)OC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C,2,2.537182923,CCC(=O)OC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C
12641,0.6057668084630208,0.7122210607099078,0.0110691027138304,0.2289972831238829,0.371413791999727,0.0,0.2091795028416367,0.0193747825076058,0.3529466513999674,0.3262051632929433,9.134120781371808e-05,1.0,0.6400242472983365,0.3574508173557649,0.2261583711549978,0.9507015461577372,0.0,0.5183327926613056,0.010042923079686,0.0812307672660005,0.7428538616717176,0.0125062767852494,0.025590965210804,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.5908965421739092,0.5239096128322159,0.3097990003912542,CN(C)N=Nc1ccc(Br)cc1,1,2.73177159,CN(C)N=Nc1ccc(Br)cc1
9566,0.5895682368559851,0.9349707934160894,0.0103010748431283,0.227255776594562,0.2693948746824149,0.011361178304875,0.2091793570725953,0.0309574701214504,0.3524437865333862,0.380916732796995,9.134120781371808e-05,1.0,0.5679333012844068,0.364028851664034,0.109686806805887,0.9819090864364792,0.0,0.5876012872611394,0.0093460965140712,0.0,0.5718761585647185,0.0,0.018035505093544,,,0.0,0.5908965414291436,0.5298477349053073,0.3342888025010855,C[N+](C)(N)CCBr,2,1.7203092130000002,C[N+](C)(N)CCBr
7867,0.605771600683451,0.7296047089494955,0.0281478255705774,0.3487259513439827,0.3993929781233188,0.012180793724421,0.0106887938164672,0.0243516839953922,0.3473235654288895,0.4248044400433666,9.134120781371808e-05,1.0,0.6952559932403728,0.3574279099321923,0.209966366378284,0.9510187120217816,0.0048868076169572,0.51847313330627,0.0255383344408325,0.1147414704995623,0.9952010093514326,0.0094099417609976,0.0378220506451389,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.034958624820848,0.485288320420056,0.3559199856278408,CN(C)/N=N/c1ccc([N+](=O)[O-])cc1,2,2.067,CN(C)N=Nc1ccc([N+](=O)[O-])cc1
299,0.5775850404571303,0.4884415295041567,0.0197193135256042,0.6056179368711798,0.0971598494714073,0.0,0.0007611979960006,6.257541731269304e-05,0.3220544867382622,0.3510479696254763,9.134120781371808e-05,1.0,0.5930690893729846,0.3656969596890021,0.1899257877609335,0.9946568773326137,0.0,0.5496064265383667,0.0178912016666367,0.0,0.7230529789259224,0.0,0.0106560359696318,,,0.0,0.0178369159895367,0.5347823481846067,0.6686003013876295,N#CN,2,1.4141580230000002,N#CN
3395,0.581580480273985,0.7404324683763991,0.029850155387082,0.3240136579635566,0.4003347447143787,0.0248148841216949,0.0109224153172901,0.0168175853990803,0.347333693265477,0.428367318015528,0.0199652727488814,1.0,0.6580792543192753,0.3572365894090438,0.1903369467662267,0.9499939796517204,0.0048868076169572,0.5244364223579826,0.0270828469316283,0.1060482329086632,0.995200932861082,0.01366484520812,0.0303975958389982,0.1010351369553435,0.0239506741958061,0.0052359735152472,0.0349593841178955,0.4852873741406761,0.1768610417393533,CCNCc1cc([N+](=O)[O-])ccc1O,2,2.286674329,CCNCc1cc([N+](=O)[O-])ccc1O
13055,0.4403215367038877,0.7388696592580294,0.0233258773926641,0.2599721980335998,0.3459884351721033,0.0487071835181099,0.0065322367964257,0.0484260292313369,0.3545279674260749,0.357904780128134,0.0361190704168532,1.0,0.5788640637965758,0.3614230717963832,0.1576239384078101,0.970325416954113,0.0121174181933772,0.5037133404418677,0.0211634130134156,0.0,0.8535350727220319,0.0537727358979157,0.0251593484365261,0.0554854058182344,0.0575264994862477,0.034651022771037,0.0347756283169123,0.4881891019483956,0.0,O[C@H]1CO[C@@H]2[C@H](O)CO[C@H]12,2,1.863745051,OC1COC2C(O)COC12
1686,0.5735995282864195,0.9352010673961676,0.0127714325303351,0.2649369408253225,0.4112681605786503,0.0126340903972739,0.0109675412304659,0.0236103088956472,0.3528043639024047,0.2860678522701657,0.0573956441768839,1.0,0.4954698727073697,0.3572397076674358,0.1397227458528454,0.9500147981996064,0.0,0.6013325180884617,0.0115874355704818,0.0528631719455289,0.7113022292741877,0.0063445084526332,0.0120969113889765,0.0627364584610337,0.0029014175528941,0.0069812980203296,0.0347353522472338,0.4883121884067033,0.0813820915551788,CC(O)CNC(C)(C)Cc1ccccc1,1,2.7725668710000004,CC(O)CNC(C)(C)Cc1ccccc1
10074,0.5749501528523553,0.7374969050062516,0.0233140006730141,0.2810632914447052,0.4375535092722786,0.0362157852837298,0.0110139392079815,0.023328518034415,0.349122996906999,0.3838009796756951,0.0477382879369879,1.0,0.5910517285854273,0.3572006994132414,0.2020032529863482,0.9497846449968388,0.0,0.3806414949340855,0.0211526373448752,0.0280895348853616,0.8556686262052698,0.0345443220781745,0.0248852027225961,0.1493775408110715,0.0779874486819142,0.0195119005595859,0.0348085925611946,0.488005017183497,0.0729269895606333,CC(C)Oc1cccc(C2CC(O)=NC2=O)c1,2,1.987642062,CC(C)Oc1cccc(C2CC(O)=NC2=O)c1
13086,0.4394221435455117,0.9352011852553602,0.008008867950672,0.259781271201443,0.4132195930296203,0.0126340903972739,0.0107139633255719,0.0119034857091006,0.3472964311068069,0.2678143559450438,0.0693810815382433,1.0,0.4275380812356322,0.3578512011319688,0.1240900681983306,0.9530035138749964,0.0,0.583518514041269,0.0072663924857671,0.0547929050857623,0.7110168170666094,0.0270780175251474,0.0056306219731782,0.0943843721947564,0.0575264994862477,0.0346690579548461,0.0347353168381686,0.4883122378339867,0.0,C=C(C)C1CCC(C)=C1CC(C)(C)CO,3,1.6198130780000002,C=C(C)C1CCC(C)=C1CC(C)(C)CO
8745,0.1405358693860725,0.7280711699022342,0.0,0.289029334602032,0.3724783011076846,0.0,0.0112661048249627,6.257541731269304e-05,0.3417736862719764,0.2876148176637673,0.038731355634728,1.0,0.3839263861580276,0.3570040090455194,0.1624618733913121,0.948860555720228,0.0,0.5893511191801116,0.0,0.0,0.576748373336151,0.0094099417609976,0.0,0.110086526023928,0.0190096627068851,0.0060459814369954,0.0027864122658194,0.7854253828971578,0.0,C=CCc1ccc(C(C)C)cc1,2,1.5920412819999998,C=CCc1ccc(C(C)C)cc1
6849,0.4437651178058153,0.9378678110375468,0.0296799224054316,0.0307392066029136,0.524861643765984,0.0557996044339642,0.1357306272866729,0.0253081867370363,0.3489883269569897,0.5705479266093219,0.0482058353433089,0.82321876360012,0.6917803736745956,0.3565310733402213,0.231474613064529,0.8698207244997532,0.0133485723954359,0.4081648947576859,0.0304520392952712,0.1015494783141939,0.8581009817777658,0.0295157405124193,0.0636393391269742,0.1470527437361779,0.1035216651109652,0.0080127677993056,0.2040193826807634,0.4877339238848818,0.0,Cc1c(Cl)c(=O)oc2cc(OP(=O)(OCCCCCl)OCCCCCl)ccc12,1,3.673666797,Cc1c(Cl)c(=O)oc2cc(OP(=O)(OCCCCCl)OCCCCCl)ccc12
10802,0.4394278869077752,0.9583505197016984,0.008008867950672,0.2331962957849252,0.4667540542113213,0.0126340903972739,0.066565199779618,0.0090585054102922,0.3530197721903586,0.3664079245934536,0.0139523939277424,1.0,0.6374606666887278,0.3569769666603452,0.3537163800630041,0.9485927515416748,0.0093239388712672,0.6111805906339387,0.0072663924857671,0.0439456013476431,0.7122038650403292,0.0219780219780219,0.0344259092423561,0.1595779029699106,0.0222338363809502,0.012091962873991,0.204042643760836,0.4883122072058726,0.0,OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)C(Cl)(Cl)Cl,2,2.794259525,OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)C(Cl)(Cl)Cl
12366,0.5747167568441955,0.7513856241941825,0.0135592549337872,0.3295123543176148,0.4855050659767371,0.023439002723562,0.0117048633634622,0.0194751806925854,0.3524453594506457,0.3504161653341752,0.0103079165089854,1.0,0.5345153133705874,0.3568236025526938,0.2199172359788523,0.9479694018146736,0.0,0.3745219425504198,0.012302221583664,0.0492483006654485,0.8537534360976566,0.0452217267158209,0.0193713452728589,0.2737097596082467,0.0989220627280905,0.0277998834197327,0.0347669023607662,0.488171594853601,0.0581277103811304,COc1ccc(-c2cc(C)[nH]c2-c2ccc(OC)cc2)cc1,2,2.2121372740000003,COc1ccc(-c2cc(C)[nH]c2-c2ccc(OC)cc2)cc1
8481,0.4404141034895847,0.9356418447367868,0.0109622122369801,0.0270382242469133,0.3974153363667593,0.0328512176329117,0.6409655433927473,0.0349432491466918,0.3524254054127892,0.5148403384076932,0.0491341348384037,1.0,0.6012473482652141,0.3627449576087148,0.1455036057283457,0.4909027247775656,0.00873915549145,0.4864314812397372,0.0099459420628221,0.1388755486000107,0.8539496654733882,0.0,0.0329007805595848,,,0.0,0.2040017837702909,0.4882797866118584,0.0,CCO[Si](CCCCl)(OCC)OCC,2,2.164441238,CCO[Si](CCCCl)(OCC)OCC
5016,0.5737967644751671,0.7614873860658211,0.0230408361210633,0.3246612049289258,0.470946325876895,0.0237243870493498,0.0113418989031954,0.011754967018168,0.3489050810480358,0.4047560765439542,9.134120781371808e-05,1.0,0.5973503266020802,0.3571602889755472,0.2974268195888559,0.9495872470894678,0.0,0.5398737851489765,0.0209047969684452,0.0984393644576202,0.8558246632874543,0.0885759006438245,0.0258031610840912,0.2226302400487681,0.1785122597132595,0.0401552011044694,0.034814784602916,0.4879715031795573,0.1302670133757879,O=C1/C(=C2\Nc3ccccc3C2=O)Nc2ccccc21,3,1.7197753,O=C1C(=C2Nc3ccccc3C2=O)Nc2ccccc21
6431,0.5747186928987704,0.7143222819200322,0.0160652427799441,0.2885136968191163,0.4980148514547649,0.035158504085343,0.0109543672387451,0.0179500111933933,0.3548424281829117,0.3696260744707205,0.0193148488112453,1.0,0.5566600735976598,0.3574423559351649,0.2296698473669928,0.950901519000635,0.0,0.3841710171320841,0.014575887645696,0.0536485676304989,0.8541531615989987,0.0230495558237507,0.0270266178695555,0.2052124143362737,0.0321901399666966,0.0184349696508546,0.0347724501260452,0.4881888042207418,0.0525748809960181,CC(COc1ccc(Oc2ccccc2)cc1)Oc1ccccn1,3,1.631952178,CC(COc1ccc(Oc2ccccc2)cc1)Oc1ccccn1
11353,0.439755359328404,0.9388901570409628,0.024026603852016,0.2619838410617502,0.4934681906588516,0.0379022711918217,0.011985923373006,0.0155489118706482,0.3544952102289385,0.349885069297131,0.0182982050323845,1.0,0.5076095847951614,0.3566516391608492,0.2362267620930039,0.9471127092423628,0.0053748415262029,0.5967237036586069,0.0217991774573013,0.0236892679203112,0.7125479922861447,0.0329670329670329,0.0175574856790349,0.2935214420400368,0.0527029892150538,0.0181379443109865,0.0347539500835186,0.4882607461240783,0.0,CC(c1ccc(O)cc1)(c1ccc(O)cc1)c1ccc(O)cc1,3,1.69028398,CC(c1ccc(O)cc1)(c1ccc(O)cc1)c1ccc(O)cc1
3817,0.5747184159237639,0.7432960005837685,0.0235238227201646,0.2869208919963055,0.4594058808487993,0.0362157852837298,0.0113489773758965,0.0162971983125401,0.3473289923838888,0.4044263284788871,0.0285147803335563,1.0,0.5910517285854273,0.3569724530423581,0.246426421491785,0.9486635285394897,0.0117990747112911,0.4307566844364866,0.0213430074890896,0.0795379690333354,0.8556747323062616,0.0360874483861355,0.0250173797090357,0.2121652342727754,0.1084841805237515,0.0138461507350752,0.034840543876931,0.4879383783481044,0.0675192716804878,CC(C(=O)O)c1ccc2c(c1)Cc1cccnc1O2,1,3.632487917,CC(C(=O)O)c1ccc2c(c1)Cc1cccnc1O2
9656,0.5755812447670314,0.9378822865620348,0.0202418891902056,0.0242832556944518,0.4130075299724457,0.034206145297391,0.139154854824917,0.0440164996708038,0.3513564022907204,0.4574525998354072,0.0295314241124171,0.8641787252064657,0.7277111100725486,0.3624353885629861,0.1616036863044687,0.8417353043762624,0.0066715834648809,0.4152550279276229,0.0309764551642391,0.0597353566207408,0.8542582020986413,0.025165482069133,0.0460084396273855,0.0277427029091172,0.0072535438822354,0.0174748457620926,0.1745780058780237,0.4881084706942576,0.1740765456616722,CCN1CC(C)OC1=NP(=O)(OC)SC,0,6.4018759360000015,CCN1CC(C)OC1=NP(=O)(OC)SC
12259,0.442155632713709,0.9390094707148978,0.0140659949721886,0.0296150751142377,0.4244487086556333,0.0336788742236962,0.1357859082356098,0.0134201716986649,0.3252507640317464,0.4476273921110763,0.0197823962175663,0.8514703183454506,0.5933521528380961,0.3565896285779666,0.2036709518676594,0.868188477896264,0.0075394442534882,0.5365809025828217,0.0162856270541118,0.0,0.8546003972538637,0.0044862449501523,0.0267216478149322,0.0507457316745642,,0.0069812980203296,0.1650809683907056,0.4881261002821748,0.0,C#CCOP(=O)(OCCC)c1ccccc1,1,2.818275119,C#CCOP(=O)(OCCC)c1ccccc1
3178,0.574147982412631,0.7479667360529406,0.0184524634296007,0.3153615850386042,0.4379046311440476,0.0354438884111308,0.0109825167634414,0.0256834351528663,0.3488849862303855,0.4116176428812382,0.0292568759261472,1.0,0.5910517285854273,0.3572047614539688,0.2020032529863482,0.9498143666172268,0.0,0.3940419572851452,0.0167417970223235,0.0832601366526176,0.8558543690313799,0.0278117339610775,0.0255774860926774,0.1526838713254333,0.0562755487149115,0.0087483713277916,0.0348180160459136,0.4879711635868995,0.0784371580428665,CCCC(=O)c1ccc2c(c1)OCC(=O)N2C,2,1.82378526,CCCC(=O)c1ccc2c(c1)OCC(=O)N2C
8321,0.5749422224624714,0.710365483479013,0.0220629862032106,0.3328568284136776,0.2987700250050758,0.0354438884111308,0.0051543152381443,0.0185386688250783,0.3489077106500415,0.4898800196276062,0.0095658209163945,1.0,0.7277846665169796,0.3624747016459081,0.2774913413041439,0.9755539234666492,0.011973108738249,0.4967100822809919,0.020017600258616,0.027187367914746,0.8573423841948792,0.0146520146520146,0.0246732693768019,0.0277427029091172,0.0072535438822354,0.0040557676451471,0.034866738313729,0.487942489101572,0.1539752173012786,O=C1CC=NC(=O)O1,2,2.1239361480000003,O=C1CC=NC(=O)O1
5761,0.5771440719572734,0.7488366428796983,0.0188364773649517,0.1132899392939707,0.3222772138117117,0.0,0.1358627506086696,0.0052028101922406,0.3253208432707576,0.389363183594842,9.134120781371808e-05,1.0,0.724246862092995,0.3590289054163894,0.4296399786418836,0.8460552214766667,0.0,0.5138715073514288,0.0352651712433325,0.0222451392629143,0.7234294890453506,0.0198322841112567,0.024415353275015,0.0456037057445697,0.0145070877644708,0.0577145853858713,0.1745190788875193,0.5348323076823422,0.2384035192874027,N#CC(C#N)=C1SCS1,1,3.313076619,N#CC(C#N)=C1SCS1
6182,0.5818332350056765,0.9382163428344842,0.0341574457134939,0.2569992525048469,0.4677849650557532,0.0243615874488421,0.01174653600655,0.0100163783928855,0.3468509033428516,0.4667716374366726,0.0766292744690515,1.0,0.6261547830535111,0.3567415632666569,0.1902499676248321,0.9476443669496863,0.0097736152339144,0.5245311458653925,0.030990822722293,0.0508776311414073,0.9953575404881873,0.0779603670909431,0.0361815437818562,0.0595162889840309,0.088255949006193,0.0527665077439557,0.034977555599289,0.4852275402294217,0.1264197711875198,Cc1c([N+](=O)[O-])cc2c(c1[N+](=O)[O-])C(C)(C)CC2(C)C,3,1.5694644269999998,Cc1c([N+](=O)[O-])cc2c(c1[N+](=O)[O-])C(C)(C)CC2(C)C
10133,0.5742235251303638,0.7516480436013138,0.0098735129357271,0.2854707408932733,0.5532585715928913,0.023439002723562,0.0116697591937579,0.0453457923487375,0.352722407204703,0.3499847978937119,0.0374300409808614,1.0,0.519946733875966,0.3568920282048076,0.1971689407393445,0.9483042308885872,0.0,0.3750379861438713,0.0089581724466155,0.0821443723099485,0.8537613758827522,0.0453941662638755,0.0280037549398122,0.4024932129527158,0.1014178258656448,0.0424952134264645,0.034764932687027,0.4881801311502947,0.0875873131639215,COc1ccc2c(c1)CCN(c1ccccc1)C2c1ccc(OCCN2CCCC2)cc1,2,2.632027847,COc1ccc2c(c1)CCN(c1ccccc1)C2c1ccc(OCCN2CCCC2)cc1
8142,0.995655803612377,0.7273989979330256,0.0244541657594172,0.279188757070056,0.4113608313495449,0.0227245460207992,0.0071628422456494,0.0306936206087322,0.3418333344447955,0.4089367798811702,0.0563790003980231,1.0,0.6825214149537069,0.360789056554918,0.1498798163704746,0.9674214920390009,0.0126115002130391,0.5795280698456546,0.022187101524757,0.0264315859727644,0.9949610264669836,0.0063445084526332,0.0372901423962711,0.0671923186465598,0.0072535438822354,0.0222143542724669,0.0608287533690747,0.4132596133462792,0.2510850941109032,O=NN(CCF)C(=O)NC1CCCCC1,0,4.069776062,O=NN(CCF)C(=O)NC1CCCCC1
11283,0.4428782743794146,0.937854760665345,0.0177200657178487,0.0307421271139574,0.295765875021368,0.0448711045117825,0.1357303998265827,0.0216241393385331,0.3512769620635886,0.5239212053816578,9.134120781371808e-05,0.8553681089856708,0.6464757528202014,0.3673270289446085,0.1376326785972744,0.8698222489282853,0.007764696462892,0.5470793268517218,0.0196009410750525,0.0933109114963534,0.855017773361162,0.0,0.0310809489505804,,,0.0,0.1650821853532538,0.4881006705575913,0.0,COP(=O)(OC)OC,2,2.222081345,COP(=O)(OC)OC
7636,0.9965236081502076,0.9391301029086035,0.0311803479878857,0.2545528018065898,0.4834785985123679,0.0570833414103219,0.0114407389666655,0.017366575494553,0.3417476992163781,0.464573746131554,0.0261105550174352,1.0,0.7510073459199231,0.3569225816949312,0.2607923608655809,0.9484550427856344,0.0289496388421564,0.5827638622296012,0.0282897218081571,0.0,0.996618177099338,0.0191382596021669,0.0468196710010593,0.1548175403563992,0.0345428495674741,0.0130272794573251,0.0608763440440332,0.4131882616594773,0.1095279630852542,O=NNC1C=CC=CC1(C(=O)O)c1cccc(C(F)(F)F)c1,2,2.540255765,O=NNC1C=CC=CC1(C(=O)O)c1cccc(C(F)(F)F)c1
12838,0.574044923932403,0.9388814451632714,0.0197034778994041,0.2651745166681113,0.5062563471268207,0.0362157852837298,0.0114661686144856,0.0427390015995629,0.3491517561540037,0.4409037156219177,0.0367796170432253,1.0,0.538563750404631,0.3569764730955576,0.1918299031669181,0.9486996761990344,0.0114845687697843,0.4156495131675355,0.0178768341085828,0.0286317194552897,0.8565259020747864,0.0153169983529379,0.0258335941789107,0.172472293310741,0.0217606316467063,0.0311697608694625,0.0348412943431034,0.4879404151836055,0.0550134286929142,O=C(OCCN1CCCCC1)C(O)(c1ccccc1)c1ccccc1,2,2.447971251,O=C(OCCN1CCCCC1)C(O)(c1ccccc1)c1ccccc1
7475,0.4440356389803603,0.9398486099327013,0.0251786456580692,0.0333539979420062,0.4054684258449228,0.0424399056824544,0.1358612629263513,0.0198531053407251,0.3457693803643235,0.5122258879343259,0.0861037541776324,1.0,0.5626491756811854,0.361059681477477,0.1208666925517467,0.8475005950008802,0.010321898159035,0.5831991688931594,0.0258544207180186,0.0,0.8554523097479304,0.0,0.0301538378964738,,,0.0,0.1745527661211835,0.4879404676799116,0.0,CCCCCCCCCCOS(=O)(=O)O,2,2.087178723,CCCCCCCCCCOS(=O)(=O)O
3761,0.5732468997331945,0.711622385820905,0.0103010748431283,0.2187814535877579,0.2987411711330998,0.0,0.4200407863942761,6.257541731269304e-05,0.3544878623437216,0.3114597399438511,9.134120781371808e-05,1.0,0.6202473878658852,0.3574461967686813,0.2875322729695101,0.8653151211454208,0.0,0.6207428073104815,0.0093460965140712,0.0404996135838671,0.5768423536526661,0.0146520146520146,0.011613141528932,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.9999563729211668,0.5357765842482853,0.1366223908525117,Nc1ccc(I)cc1,2,2.621992,Nc1ccc(I)cc1
64,0.5815799104446426,0.7404151293495327,0.0310338684455353,0.3372591850685391,0.3730324259033545,0.0239002950862021,0.010701333147198,0.0122266648788392,0.3473342889555692,0.435874461342125,9.134120781371808e-05,1.0,0.7020561006895641,0.3574100641391746,0.2190072029526152,0.9509002398039078,0.0048868076169572,0.3780438158298572,0.0281568218961584,0.0530777646239325,0.9952009421055314,0.01366484520812,0.0301506377755579,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.0349594967276681,0.4852873958164594,0.1968419275263758,COc1ccc([N+](=O)[O-])cc1N,2,1.873519519,COc1ccc([N+](=O)[O-])cc1N
10920,0.6024052799402566,0.7584496926049016,0.0268493042221738,0.2899940029357061,0.3775963146837248,0.0230528101395801,0.0092304311463364,0.011246848780105,0.349145913071742,0.4323213785706959,0.0294397524574623,1.0,0.7107149718834174,0.3587686413404697,0.2402304380882359,0.9574991073677548,0.0058633814946676,0.4443176175495238,0.0243601946804116,0.0,0.8572794969102964,0.0453041312915208,0.0325274027948758,,0.088255949006193,0.0134603658483737,0.0348578596178153,0.4869003691940368,0.3133600218223619,Cc1onc2c1C(C)N=NC2=O,2,2.217883837,Cc1onc2c1C(C)N=NC2=O
11851,0.5736075767575117,0.936140237936794,0.0262871394920722,0.2475693269344243,0.3827145327984492,0.0363584774466237,0.1356103660027602,0.0339522227466499,0.3472358723709839,0.4238041506446257,0.0364443961853925,1.0,0.7149080986286228,0.3612280310262549,0.1861022165983869,0.8506234199202597,0.0224972981827767,0.5531847707189442,0.0517232089940913,0.0251673370741379,0.8558272330277998,0.0,0.034791429047511,0.0213118718430335,0.0239506741958061,0.0,0.174507068658508,0.4879123641897541,0.0944044043957885,CC(C)(S)C(=O)NC(CS)C(=O)O,2,1.757861067,CC(C)(S)C(=O)NC(CS)C(=O)O
9194,0.4422927460007513,0.9381358071351672,0.0307844573328846,0.2386004812579359,0.5297931124191817,0.0497644647164967,0.0098378796770848,0.0339240099021955,0.3472671227893261,0.3937151516687138,0.1434997288016574,1.0,0.4758212299714663,0.3588590895064608,0.1341610678718668,0.957918754211922,0.0059250464290919,0.580298588835287,0.0279305328568093,0.0280895348853616,0.8556550314444197,0.0852914230216623,0.0230972987324522,0.3278036427426536,0.1444461053961497,0.0837550211866901,0.0348419918946141,0.4879320319938888,0.0,CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,2,1.991868179,CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C
7782,0.4413989869300012,0.710941079997942,0.0067578534808685,0.3578984754201631,0.3554031574933864,0.0118621935246749,0.0111694056267068,0.0059087712177403,0.3473626400544837,0.3194490371978374,0.0103079165089854,1.0,0.4787549933381174,0.3570716176804688,0.2169144943476239,0.9491850120580546,0.0,0.5257778565411553,0.0061313553995079,0.0,0.855638399257707,0.0063445084526332,0.0056293058293601,0.0786103639653104,0.0048356959214902,0.0069812980203296,0.0348050508884779,0.4880211848690129,0.0,CC(=O)/C=C/c1ccccc1,2,1.857,CC(=O)C=Cc1ccccc1
10970,0.9965231592627156,0.9361524147486322,0.0113541439854312,0.2271255978165569,0.4386921848738424,0.032587057488373,0.2092179274850342,0.0101390340728975,0.3529959437989751,0.5012067729463575,0.009205005846731,1.0,0.8725377813180039,0.3573573314779895,0.4866029821590776,0.9497463932694612,0.0119117249191058,0.5752123905570159,0.0103015391246565,0.0,0.9966166391610888,0.0534290731485759,0.0539079585017937,,0.1578272880352551,0.012526341759891,0.5909052797310442,0.4131886293002115,0.1507269510614239,FC(F)(F)c1nc2c(Cl)c(Cl)c(Br)c(Br)c2[nH]1,0,5.079958335,FC(F)(F)c1nc2c(Cl)c(Cl)c(Br)c(Br)c2[nH]1
2608,0.5758257883470119,0.7518264173358942,0.0176963122785486,0.3096269791798878,0.4462204264129741,0.0118621935246749,0.0112108492261224,0.0307521075603069,0.3491181566764409,0.4166883713505333,0.0394734512273189,1.0,0.5685291446011804,0.3569953392960681,0.1769801174696403,0.9488619767870644,0.0,0.4790620950316578,0.0160557461252491,0.1124340406778354,0.8556564311346723,0.0277486717965912,0.0262616631535691,0.1098577222805025,0.0596824975372054,0.0301384163955,0.0348052308696192,0.4880204147207514,0.2131084299348896,Cc1cccc(C)c1NC(=O)/N=C1\CCCN1C,2,2.471,Cc1cccc(C)c1NC(=O)N=C1CCCN1C
2577,0.5884746544733968,0.7304074709251491,0.0412597240642134,0.3122479238417679,0.5247463405158498,0.0349714871712776,0.0109630444345728,0.0668956722289244,0.3472951109535719,0.5109960189354963,0.0095658209163945,1.0,0.6489478455039812,0.3572502067473517,0.2031331735011648,0.9500654703612912,0.0048868076169572,0.4417290621253142,0.0374346725094735,0.1431585972764485,0.9952019400022372,0.0380783089991879,0.0587715367990458,0.1389836462397193,0.0137443668321773,0.0258416114586935,0.0349620700274209,0.4852843973185224,0.2339367744764223,O=C(CN1CCN(CCc2ccccc2)CC1)N/N=C/c1ccc([N+](=O)[O-])o1,1,3.3310000000000004,O=C(CN1CCN(CCc2ccccc2)CC1)NN=Cc1ccc([N+](=O)[O-])o1
9061,0.345730777184084,0.9349696983030252,0.0,0.2149988518354905,0.2419520091259402,0.0,0.2092171674541425,0.0087286015148909,0.3522354774096075,0.3066577986510682,0.0048761116701776,1.0,0.7793654527638874,0.3640980387893883,0.483441146122708,0.9797073005033172,0.0032185800173737,0.7338355096985849,0.0,0.0233178474462912,0.570580578974221,0.0,0.0219915663907375,,,0.0,0.590905275627817,0.7963826593769943,0.0,ClC(Cl)(Br)CBr,1,3.097759974,ClC(Cl)(Br)CBr
7464,0.5736070382023606,0.5033722767928231,0.0115204180605316,0.4648774431850452,0.2013510263114029,0.0118621935246749,0.0074258727204511,0.0065424448688931,0.3416910295161873,0.3910196616696562,9.134120781371808e-05,1.0,0.6568006090729647,0.3603715961037789,0.161831950948488,0.9654703424658172,0.0,0.5651079158198269,0.0104523984842226,0.0,0.8546113526227219,0.0,0.0117447463624677,,,0.0,0.0348050225089832,0.4880209637594277,0.2318512803237978,C=CNC=O,2,1.851741309,C=CNC=O
12413,0.5742308704806092,0.780485150869332,0.0325105405886894,0.3014825186168078,0.5239728025620934,0.0452960025679253,0.0129399702203316,0.0402549655050602,0.3488172010523092,0.4903810200680683,0.0095658209163945,1.0,0.6050662172144663,0.3555402545832785,0.2336422619807642,0.9414676970736594,0.0111677518650878,0.3789818997539826,0.0294965966846859,0.0757585645407763,0.8584590562293033,0.0525223395676951,0.0451145531594456,0.2114772912973525,0.3316998633760932,0.0140150547822988,0.0349091495571235,0.4876852728939455,0.0462787130132023,COc1ccc2c(=O)oc3c(OC)cc(CCN(C)C)c4c(=O)oc1c2c34,2,2.853135387,COc1ccc2c(=O)oc3c(OC)cc(CCN(C)C)c4c(=O)oc1c2c34
5980,0.4415291925327056,0.9356496047812496,0.0219244244739602,0.0597139777758092,0.621585516544614,0.0671533817285176,0.1356091133650973,0.0401353642613694,0.3524254231372972,0.3626248900808023,0.3237078424847454,1.0,0.4845444169287057,0.3607898399514004,0.1137562232310936,0.8719608797481072,0.0170772216848419,0.5402079299787862,0.029654639823279,0.0,0.8544391276164843,0.026917469700914,0.0557531952122678,,,0.0243346058708828,0.1650656573227319,0.4881182124829473,0.0,CCCCCCCCCCCCCCCCCCOP1OCC2(CO1)COP(OCCCCCCCCCCCCCCCCCC)OC2,3,1.865133006,CCCCCCCCCCCCCCCCCCOP1OCC2(CO1)COP(OCCCCCCCCCCCCCCCCCC)OC2
12195,0.4416006162115122,0.7042773638175586,0.0215245749124091,0.2871890714565754,0.3133655797735309,0.0363584774466237,0.006482545503698,0.02410426714302,0.3415855168733052,0.3572071131391693,0.0375217126358162,1.0,0.5584087694724108,0.3614130167357066,0.1506262401777918,0.9702326533617276,0.0060587090966886,0.5330349467137792,0.0195291032847829,0.0280895348853616,0.8547725947032583,0.0,0.0170188894532495,0.0341831316257422,,0.0,0.0348170605565907,0.4879715988465281,0.0,O=CCCCC(O)C=O,3,1.114377386,O=CCCCC(O)C=O
50,0.4423598145974059,0.9356400249508018,0.0213741364635087,0.0270384667978042,0.439578660292224,0.0564329125193677,0.6409655510001675,0.0432374906836975,0.3490870231253252,0.5146105776558028,0.0287009842360602,1.0,0.5858922432417037,0.3583750200443698,0.1645073021668388,0.4909025475182927,0.00873915549145,0.4140015884923913,0.0193926114832707,0.1463334743278197,0.856574417590028,0.0,0.0385578076942462,0.0364448412033468,,0.0,0.139924311374561,0.4879222431780806,0.0,CC=CC=CC(=O)OCCC[Si](OC)(OC)OC,2,2.062520261,CC=CC=CC(=O)OCCC[Si](OC)(OC)OC
3838,0.9956563514476652,0.9592285142641396,0.0368415843544013,0.2365324806473768,0.5490989046212025,0.0832939230635841,0.0108285082985107,0.0588497829719329,0.348860177842811,0.3787576072019684,0.1133060105695337,1.0,0.5658646388099134,0.3575774848767729,0.180766941948798,0.951594358755284,0.0525950042912549,0.517304262712627,0.0334261238124315,0.0732679372434588,0.995048524628528,0.1529899186680233,0.0428375618238025,0.2562380889760431,0.165454344998467,0.0867852792153781,0.0608287875472238,0.4132594350012024,0.0,CC1(C)OC2CC3C4CC(F)C5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1,0,5.939023775,CC1(C)OC2CC3C4CC(F)C5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1
2506,0.4401367722438278,0.705947684682587,0.0099210198143272,0.2815552565197526,0.3429416064550821,0.023439002723562,0.0067961722645761,0.025760988313889,0.6555693775863064,0.298547732373736,0.0560031246466569,1.0,0.499055807033069,0.3612106146623908,0.1308306214778949,0.9694247645936872,0.0,0.507062387200472,0.0090012751207772,0.0,0.8535405606106096,0.0126890169052664,0.0125468298776516,0.0676609755660857,0.0029014175528941,0.025650926838165,0.0347632508622719,0.4881935626226088,0.0,C(CCC1CO1)CC1CO1,2,2.125,C(CCC1CO1)CC1CO1
9753,0.5769666230043968,0.9378631104643158,0.024034521665116,0.0212427967247623,0.4349285937915667,0.0452961922260398,0.1429066228166458,0.0216241393385331,0.3253576598173076,0.4691055144765096,9.134120781371808e-05,0.8720962862098323,0.7611258542461874,0.3572200701002594,0.240594539522841,0.8269886010096418,0.006668792743928,0.3803518346250123,0.0368563782978035,0.1403982839662757,0.8542588843673474,0.0126890169052664,0.0442604566456771,0.0912074114891395,0.0239506741958061,0.0052359735152472,0.1748346625310486,0.4881490933292269,0.0638462577783144,COc1cc(C#N)ccc1OP(=S)(OC)OC,2,2.00359088,COc1cc(C#N)ccc1OP(=S)(OC)OC
4637,0.5732470158041403,0.7098798871475562,0.0207129990696569,0.2689638090341489,0.2930087862351803,0.0235816948864559,0.1358646562925983,0.0183268469553184,0.3472862255560932,0.4051387097184029,0.0095658209163945,1.0,0.752136358741792,0.36257694319228,0.1962786861391115,0.845267729773345,0.0059250464290919,0.4060078144659957,0.0303191393832725,0.0,0.8565142073924544,0.0,0.0229553115310317,0.0258174941318504,0.0072535438822354,0.0,0.1745121537710788,0.4879504892135415,0.1315433529293631,COC(=O)CC(N)=S,1,2.647291667,COC(=O)CC(N)=S
5867,0.4394237488025687,0.727838879307296,0.008008867950672,0.2649941502612651,0.357201045589362,0.0126340903972739,0.0095491051863743,0.0113950958760366,0.3473409002049538,0.259000638203794,0.0579548632381597,1.0,0.4381044047802315,0.35855314763065,0.1178610781917557,0.9564343984593529,0.0,0.6191303388312588,0.0072663924857671,0.0,0.7113028247834446,0.0154168328399009,0.0058237091631635,0.0912074114891395,0.0426752498792811,0.0148095695149779,0.0347353353050008,0.4883122729164508,0.0,C=C(C)C1CCC(C)C(O)C1,3,1.313172356,C=C(C)C1CCC(C)C(O)C1
2893,0.4399153312648447,0.9408216177568082,0.00365407074566,0.2378684120793832,0.44133976549855,0.011719501361781,0.009479367509532,0.0124033920325368,0.3542247842747278,0.2723590538951926,0.106069357373655,1.0,0.4202291024799739,0.3588519622752194,0.1201806492578774,0.9578911168342524,0.0,0.4939244421165599,0.0033153140209407,0.0289035036829259,0.8535961516569545,0.0648869236381116,0.0067029918344089,0.0804767340002451,0.0072535438822354,0.0484833165758438,0.034752612986316,0.4882403922028191,0.0,CC1(C)CCCC2(C)C1CCC1(C)OCCC12,2,1.934155045,CC1(C)CCCC2(C)C1CCC1(C)OCCC12
10344,0.9965228891935748,0.9361498864683212,0.004762564579663,0.2753987580382908,0.4233743765842199,0.032587057488373,0.0111531302312037,0.0127861782699873,0.3524256287234846,0.4638930504257536,0.0480278968049604,1.0,0.5872708960027341,0.357072311260411,0.173554473569331,0.9491934771913024,0.0116527067245972,0.609452922215254,0.0043210430847147,0.0264315859727644,0.9966160988419894,0.0088432731222457,0.0232293055054101,0.1082663266908517,0.017271424783737,0.0060459814369954,0.0608763014505739,0.4131886686784495,0.0750951349758297,CCN[C@H](C)Cc1cccc(C(F)(F)F)c1,1,3.074067788,CCNC(C)Cc1cccc(C(F)(F)F)c1
9112,0.5749395266162269,0.5195603901276754,0.011651061976682,0.4478112688297423,0.2013510263114029,0.0118621935246749,0.0040190524771377,0.0128246916259237,0.3417803128016327,0.4111897014965325,0.0103079165089854,1.0,0.6568006090729647,0.3634458406528015,0.161831950948488,0.9810252759743792,0.0,0.5477505295662318,0.0105709308381674,0.027187367914746,0.8546159849788428,0.0,0.0117447463624677,,,0.0,0.0348050244696376,0.4880209560617329,0.2318512803237978,CC=NC=O,2,1.779859302,CC=NC=O
1085,0.4422713493072476,0.7543739239873234,0.0227755893822126,0.3269250778567753,0.3575809971143407,0.0371303743192227,0.0111654791443134,0.0164210811358595,0.3473425426119895,0.4333833957256461,0.0103079165089854,1.0,0.5733614279738942,0.3570363011628507,0.2254442081869488,0.9489442956110152,0.0059250464290919,0.5881071562216711,0.0206641403710421,0.0,0.8556589058277707,0.0154168328399009,0.0171586813538876,0.0716843065406138,0.0575264994862477,0.0052359735152472,0.0348401133472401,0.487940969674716,0.0,Cc1cccc(C(=O)O)c1O,1,2.533909091,Cc1cccc(C(=O)O)c1O
9030,0.5815749845681328,0.7400922386137558,0.0170787228567469,0.2928035664877592,0.357201045589362,0.012180793724421,0.0660853252064428,0.0050394769050991,0.347340204126931,0.4294849951370316,9.134120781371808e-05,1.0,0.8082661720263407,0.3574463123976436,0.372388412345651,0.9507669709322878,0.0048868076169572,0.5244606706338006,0.0154954113611465,0.0530777646239325,0.995200754091566,0.0154168328399009,0.0296474890238665,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.2040105993154959,0.4852884796345348,0.1142428171583664,O=[N+]([O-])c1ccc(Cl)c(Cl)c1,2,2.383482988,O=[N+]([O-])c1ccc(Cl)c(Cl)c1
5270,0.4417020655954951,0.7285005286505002,0.0219244244739602,0.2768848201989252,0.4814099113381686,0.0703170081706861,0.0085097675751779,0.0522117436740474,0.3415588729739712,0.4209542818510882,0.0372172631619327,1.0,0.5466992388745544,0.3596971805975736,0.1615140608122795,0.9620093640988048,0.0249735596447123,0.5202713421048637,0.0198918841256442,0.0,0.8549131085588303,0.0265030687965787,0.0405399208649816,0.1060700802904092,0.0479013483916122,0.009730860255367,0.0348318961490016,0.4880783236883272,0.0,C=CCOC(OCC=C)C1OC(OCC=C)C(OCC=C)O1,2,2.275,C=CCOC(OCC=C)C1OC(OCC=C)C(OCC=C)O1
11208,0.5886821205614658,0.7653281542517831,0.0314772659791365,0.3204909184761955,0.500034777807147,0.0235816948864559,0.009344096822811,0.053581434988472,0.3488736164020117,0.479065669748902,0.0205244918101572,1.0,0.6547959718304842,0.3586315989203093,0.2077204309312108,0.9571844131716876,0.006048062309157,0.4332230454406418,0.028559113521668,0.0843731242291121,0.856601601167508,0.0366656784206677,0.0540586251506029,0.1596319363174309,0.054833922041285,0.016627020339818,0.034844141226859,0.4879119466798044,0.2793381443935032,CCN(CC)c1nc2ccccn2c(=O)c1C=NN1CCOC1=O,1,3.517670854,CCN(CC)c1nc2ccccn2c(=O)c1C=NN1CCOC1=O
12598,0.5740575716326266,0.9402675735787674,0.0240582751044161,0.2622398821223909,0.543679105669073,0.0371303743192227,0.0120609102967508,0.0163582793380527,0.3491608870813,0.3805859460735396,0.0082645062625279,1.0,0.5363612087281205,0.3566884161325206,0.2711735260815971,0.9473034972954264,0.005497857406268,0.525910691641815,0.0218279125734092,0.0492196822288101,0.8556576351923185,0.0865539898953484,0.0254218570713378,0.4716702426739868,0.1218231141711338,0.043753155469461,0.0348080340503002,0.4880063927836717,0.0480779532398205,O=C1c2ccccc2C(c2ccc(O)cc2)(c2ccc(O)cc2)N1c1ccccc1,2,2.155390129,O=C1c2ccccc2C(c2ccc(O)cc2)(c2ccc(O)cc2)N1c1ccccc1
4826,0.5747383565471937,0.7286343345714564,0.0098655951226271,0.2830871800231681,0.3754419151059954,0.0,0.0097611483702162,0.0117168010879745,0.619205628581286,0.3102372749506324,0.0374300409808614,1.0,0.5049266387897957,0.3582858006065874,0.1677433953854701,0.955330149546796,0.0,0.5362068829312132,0.0089509886675885,0.0806509566098299,0.7136366204091831,0.0103605389184842,0.0134126460830516,0.0950079472049856,0.0145070877644708,0.0211156107392712,0.0175685306200817,0.5354158392591322,0.2103901309804747,c1cncc(C2CCCCN2)c1,1,2.887927935,c1cncc(C2CCCCN2)c1
11034,0.4413918946757995,0.7283028704336874,0.0067578534808685,0.2896708577622525,0.3394917832241123,0.0118621935246749,0.0109949372635456,0.0064171610508044,0.3418154452942153,0.3287155121422158,0.0190403006249754,1.0,0.4810624671674383,0.3572079196035745,0.1993293912215254,0.949853525645986,0.0,0.5342745735273838,0.0061313553995079,0.0258894014028364,0.8546102160723956,0.0051802694592421,0.005666579614787,0.0785568739208263,0.0145070877644708,0.0069812980203296,0.0348049507683427,0.4880212627089493,0.0,CC(C=O)c1ccccc1,2,1.680523283,CC(C=O)c1ccccc1
6391,0.4422770258738004,0.936359604068052,0.0184207921772006,0.2617991664104966,0.4426429004038543,0.0362157852837298,0.0112073033174289,0.0179377671254238,0.3472669314058113,0.3983739148304686,0.0599066018296624,1.0,0.5008531851771104,0.3570150692216853,0.1568399476148902,0.948879153930336,0.0112998879552949,0.3799107110604308,0.0167130619062157,0.0,0.8556731768469071,0.0161929921688284,0.0178902984301052,0.1078208004413371,0.0244896775848748,0.0052359735152472,0.0348405205598679,0.48793852108086,0.0,Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1,2,2.479448686,Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1
3274,0.4400950010574438,0.9376556903828744,0.00730814149132,0.2173619825626259,0.5535397728981636,0.023439002723562,0.2094369965238433,0.0329390439162013,0.3524252565474893,0.3705682780559483,0.0617095685448135,1.0,0.6316531785434341,0.3568682254218137,0.2990971714547103,0.9476500267683649,0.0,0.3841736846479336,0.0066306280418814,0.0703249628128937,0.8537720806532252,0.0313270503656805,0.0595842697614566,0.2026251886036925,0.1256954949941451,0.0090689721554932,0.5909576873955845,0.4881904903916441,0.0,CC(Br)(CBr)COc1c(Br)cc(C(C)(C)c2cc(Br)c(OCC(C)(Br)CBr)c(Br)c2)cc1Br,2,2.548030439,CC(Br)(CBr)COc1c(Br)cc(C(C)(C)c2cc(Br)c(OCC(C)(Br)CBr)c(Br)c2)cc1Br
2783,0.5740445721627789,0.9368128855468412,0.0122448979591836,0.0272774788586729,0.4491469758171779,0.0328512176329117,0.6409655574941604,0.0538004761016453,0.3548191156180762,0.546845998260439,9.134120781371808e-05,1.0,0.7014208741975119,0.3574699310491459,0.2306443205109649,0.4909012973877599,0.00873915549145,0.4925350402453998,0.0111097142651891,0.1305586238052608,0.8539520898909654,0.0109890109890109,0.0419557067132792,0.0892593226461427,0.0072535438822354,0.0060459814369954,0.2040017863180834,0.4882797919987671,0.0775937038916204,Clc1cccc([Si]23OCCN(CCO2)CCO3)c1,0,4.254669659,Clc1cccc([Si]23OCCN(CCO2)CCO3)c1
5013,0.4417491280795558,0.7408029969245735,0.0368415843544013,0.3266783686035456,0.5161425313740818,0.0724315705674597,0.011500008657136,0.036453567267872,0.34890644672094,0.3920763989762965,0.0095658209163945,1.0,0.5544992282606762,0.3570465404014522,0.2306669391187747,0.949000284305216,0.0,0.3798264551982544,0.0334261238124315,0.0,0.8558737163958623,0.0288820090740949,0.036008363527271,0.2757987698721236,0.0777874478039111,0.0104719470304945,0.0348290370660974,0.4879716200712222,0.0,COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O,2,2.265271943,COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O
3505,0.6030472873608812,0.9409948796585552,0.0942615649557592,0.0322129757235898,0.6212820650906878,0.0692208829634841,0.1359169262821292,0.0295328129185959,0.3454981879531905,0.4535372317266164,0.0277482026646801,1.0,0.688414387677844,0.356687240939399,0.262365350633509,0.8461916996513182,0.0159681533776035,0.5322756084450336,0.0885328927282196,0.0,0.8557440689263768,0.0613073438556627,0.0939106454282785,0.4535364309077167,0.2391153747571492,0.0265994105251685,0.1745517063965076,0.4878461584505305,0.2069470690587943,Cc1cc(N=Nc2ccc(S(=O)(=O)O)cc2)c(N)c(N=Nc2ccc(-c3ccc(N=Nc4cc(C)c(O)c(C(=O)O)c4)cc3)cc2)c1N,3,1.824368954,Cc1cc(N=Nc2ccc(S(=O)(=O)O)cc2)c(N)c(N=Nc2ccc(-c3ccc(N=Nc4cc(C)c(O)c(C(=O)O)c4)cc3)cc2)c1N
8068,0.4394263022474505,0.9361478431225252,0.008008867950672,0.2687048323761898,0.3398833024598953,0.0126340903972739,0.0110080770956031,0.0052246875684245,0.353415357053571,0.2980341528763364,0.0287893285198262,1.0,0.4704288945375373,0.3571969210005711,0.168285433908896,0.949792826866824,0.0055595223406923,0.6076157789283156,0.0072663924857671,0.0,0.7121725027546294,0.0044862449501523,0.0056030776829535,0.0392661070671372,,0.0069812980203296,0.0347353709666377,0.4883122768147864,0.0,CC(C)(O)c1ccccc1,2,2.020214623,CC(C)(O)c1ccccc1
12608,0.4404412643537414,0.9356462556442964,0.0146162829826401,0.254175590027834,0.570576899647477,0.0468780054471241,0.0076700159872921,0.0534929605427216,0.3524254231372966,0.3168142659204054,0.2304472365841182,1.0,0.4326714121605952,0.3607899250860394,0.0977160545621535,0.9672465012290632,0.0,0.4936596282346341,0.0132612560837628,0.1156140147317037,0.8537164317239576,0.0,0.0268918638305999,,,0.0,0.0347816882062432,0.4881906054386952,0.0,CCCCCCCOCC(COCCCCCCC)(COCCCCCCC)COCCCCCCC,3,1.723332603,CCCCCCCOCC(COCCCCCCC)(COCCCCCCC)COCCCCCCC
10513,0.4413914840628874,0.5195603901276754,0.0067578534808685,0.4174281256163347,0.2013510263114029,0.0118621935246749,0.0086762015689411,0.0064171610508044,0.3417803128016327,0.3383784102787984,0.0103079165089854,1.0,0.5152304521268286,0.359269447553291,0.1556474179047399,0.9598607111295466,0.0,0.5395477900539921,0.0061313553995079,0.0,0.8546098778954991,0.0,0.0055860703502872,,,0.0,0.0348049376648469,0.4880213028152175,0.0,C/C=C/C=O,1,2.943,CC=CC=O
4422,0.5741028012814289,0.9356438080581,0.0170074625388467,0.0270431139745062,0.4577290787701038,0.0328512176329117,0.6409655519522564,0.0600356459225051,0.6191337353922046,0.5372798103324473,9.134120781371808e-05,1.0,0.6477877892509233,0.357451599836187,0.1927532608408073,0.4909026807657056,0.00873915549145,0.4900470185211475,0.0154307573499039,0.1107760917652382,0.8539514796859459,0.0063445084526332,0.0427971871021757,0.0507887378371317,,0.0069812980203296,0.1399243113916689,0.4882797919987679,0.1410257979618386,c1ccc(NC[Si]23OCCN(CCO2)CCO3)cc1,0,5.929264068999999,c1ccc(NC[Si]23OCCN(CCO2)CCO3)cc1
8192,0.5742574232148334,0.7061482588132764,0.002565371444407,0.3112947090722103,0.3038885977192821,0.0,0.0038712858208566,0.049665044365591,0.6689993171936371,0.2394643290173508,9.134120781371808e-05,1.0,0.5048191033865701,0.363655237052129,0.1185585165489325,0.9822486236300024,0.0,0.5342035835591394,0.0023275444047341,0.1717903167317382,0.7120777804180002,0.0310816167554526,0.0145973313585462,,,0.0326482997597757,0.0175200642828363,0.5355315227872398,0.3434595721239497,C1CN2CCN1CC2,2,1.779221114,C1CN2CCN1CC2
2083,0.5736913054126787,0.729020017127508,0.0127714325303351,0.290945218915704,0.356890722850045,0.0126340903972739,0.0109559449918436,0.0123490737443579,0.3525897829955293,0.3338051110731309,0.0192231771562905,1.0,0.5423743605900272,0.3572266092358648,0.162199405706802,0.949915716751215,0.0,0.614281040985126,0.0115874355704818,0.0264315859727644,0.7121837402861997,0.0115556796277628,0.0119925747577912,0.0832281087273516,0.0239506741958061,0.0060459814369954,0.0347353922804201,0.4883121806747874,0.1052746080849016,CNC(C)c1cccc(O)c1,2,1.635509597,CNC(C)c1cccc(O)c1
7240,0.5752813550191724,0.7755317433746278,0.013472158989687,0.3168791455969613,0.4512882630100486,0.0118621935246749,0.0123587539677856,0.0106508677471487,0.3473411888820412,0.3676491100686773,0.0103079165089854,1.0,0.5613096198475274,0.3560845851813639,0.2342184771608859,0.9443748084116372,0.0,0.443344994789892,0.0122232000143675,0.1323825919404983,0.855642190724412,0.0632457650904477,0.0195357748536486,0.1861668478105875,0.1019930505182757,0.030944625591457,0.034805157792144,0.4880207480717669,0.1451052849276309,CC(=O)Nc1cccc2c3ccccc3n(C)c12,2,1.883647766,CC(=O)Nc1cccc2c3ccccc3n(C)c12
9294,0.4423073201670566,0.7399387056123321,0.0140659949721886,0.2980366280036264,0.4331595163346035,0.0353011962482369,0.0660273371735699,0.019454453114988,0.349112909213169,0.455939457672202,0.0394734512273189,1.0,0.580240610663992,0.3572145728647298,0.1913036924032252,0.94972201750505,0.0,0.393330471852923,0.0127619834413893,0.0219728006738215,0.8565423314873402,0.0161929921688284,0.0249503998046902,0.1120240415436702,0.0316580526978606,0.0052359735152472,0.204001785049695,0.4879380401669958,0.0,CCCCOC(=O)COc1ccc(Cl)cc1C,2,2.4485287330000003,CCCCOC(=O)COc1ccc(Cl)cc1C
10413,0.4423083429833514,0.9392738108294724,0.0153724341336922,0.2570149431849675,0.4175424440431194,0.0353011962482369,0.0110079686110208,0.018946063281924,0.3491529544745999,0.4421873614785578,0.0377962608220861,1.0,0.5348602682304017,0.3572091845449743,0.1967234947491724,0.949855175723156,0.0055595223406923,0.4133369051389535,0.0139473069808372,0.0,0.8565583080036027,0.1068505572283057,0.0187431412454636,0.080371347736987,0.0217606316467063,0.0699817375824204,0.0348416915733506,0.4879382258452227,0.0,CCOC(=O)C1(c2ccccc2)OC1C,3,1.576387679,CCOC(=O)C1(c2ccccc2)OC1C
6482,0.5745008435868384,0.7545918849867137,0.0198697519745046,0.1157812783055029,0.3414927710625639,0.0244962839219488,0.1357578168494797,0.0156801151249315,0.3473429273041781,0.4472327316469643,9.134120781371808e-05,1.0,0.9229723161021804,0.3598577500235717,0.4646804760839605,0.8480082234972878,0.0059250464290919,0.5885894724336665,0.0281711894542123,0.0,0.8556587335375256,0.0279953641395305,0.0360852413980958,,0.0575264994862477,0.0412451217873846,0.2040106032127847,0.4879529790152394,0.123486582221688,O=C(O)c1snc(Cl)c1Cl,2,2.217549741,O=C(O)c1snc(Cl)c1Cl
1215,0.595880372574294,0.7566338428485492,0.0351986381361467,0.2290991440559287,0.526280200771807,0.0237243870493498,0.2091795640281946,0.0340550958716921,0.3488646498096362,0.402251689374286,0.0103079165089854,1.0,0.7655045527485924,0.3570240982980647,0.301283198968928,0.9488703810156937,0.0058633814946676,0.5125618740586141,0.0319354896643379,0.1064532212421354,0.8558255621654365,0.0547955875697824,0.0633460184567813,0.1841762786419219,0.187338907311073,0.0278407487927868,0.5908965444044139,0.4879708780143951,0.228195266992787,CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl,3,1.809023417,CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl
7941,0.5760716840456694,0.7288465695145185,0.0237217680476652,0.1184698863875519,0.3986369255410162,0.0355504021401366,0.1356451326070238,0.030110722616996,0.3417703802969407,0.4823880574375334,0.0193148488112453,1.0,0.7259638589242094,0.3596922429448369,0.1973506291708133,0.8493925803780212,0.006048062309157,0.515715214681178,0.0306100824338643,0.0286317194552897,0.8568556803716725,0.0125062767852494,0.0388603677706498,0.0308759867710078,0.0190096627068851,0.0321489155183668,0.1745016959440925,0.4876695463994573,0.1770940519308624,C=CCNC(=O)O/N=C1\SCOC1C,1,2.679,C=CCNC(=O)ON=C1SCOC1C
5624,0.4394830744697926,0.727958413689237,0.016017735901344,0.2957051995549853,0.3203385613453064,0.0248599294446001,0.3192039304198608,0.0174158702647717,0.3530655754008465,0.5008778773765628,9.134120781371808e-05,1.0,0.653662099173727,0.3269200529630803,0.2497482935153583,0.5149273904540693,0.007065613676335,0.6095755389906541,0.0145327849715342,0.0,0.7123038991315882,0.0051802694592421,0.0179929158778232,0.0392661070671372,,0.0069812980203296,0.0347581864337583,0.4883690546606505,0.0,OB(O)c1ccccc1,2,2.216885978,OB(O)c1ccccc1
7300,0.4423448637946843,0.7470348657781887,0.0251786456580692,0.3189565290091652,0.4770203466267161,0.0480779788084048,0.0115343611280921,0.0171051647851753,0.3472660976938398,0.4032532081570834,0.0292568759261472,1.0,0.5426061233686406,0.3569698941792073,0.2525326953386321,0.9486699322525092,0.0059250464290919,0.412791187945368,0.0228444173057236,0.0524282837148027,0.8558586773457083,0.0291736436478901,0.0242219192234899,0.2818983202034297,0.1280977933490423,0.0104719470304945,0.0348457307946799,0.4879093821163769,0.0,Cc1ccc2c(c1)CC(=O)c1cc(CC(=O)O)ccc1O2,1,2.937485586,Cc1ccc2c(c1)CC(=O)c1cc(CC(=O)O)ccc1O2
1002,0.5736088576928389,0.7403604202365952,0.0151744888061917,0.3375862893302486,0.3873251770568918,0.0235816948864559,0.0109689696038604,0.0132212430095692,0.3473169163740043,0.3573519779724999,0.0205244918101572,1.0,0.5828220061871573,0.357197926279976,0.1827685576388846,0.9498136398075528,0.0,0.3779969527746547,0.0137677125051633,0.0302896683678868,0.8556554877187449,0.0144410045370474,0.0185025205921356,0.0797595380646682,0.0380193254137702,0.0052359735152472,0.0348070270724844,0.4880091327368975,0.0950151961158901,COc1ccc(C)cc1NC(C)=O,2,1.825735679,COc1ccc(C)cc1NC(C)=O
10112,0.5740468641800758,0.9381570815608822,0.0080405392030721,0.2435473015335004,0.5113887124067463,0.0118621935246749,0.0108461305062348,0.0240940093490101,0.3491393159207209,0.3077562047925307,0.1057948091873851,1.0,0.4653078268388924,0.3575306194197582,0.1553505991170619,0.9514628509196292,0.0,0.4683902999213214,0.0072951276018749,0.1339654048136306,0.8556425943002028,0.0938303643330462,0.0132309994884455,0.2863209729653827,0.0729140408028952,0.0801947965433056,0.0348050763177891,0.4880210445400947,0.0553036340500246,CC12CCC3C(CC=C4C=C(N5CCCC5)CCC43C)C1CCC2=O,2,2.053747945,CC12CCC3C(CC=C4C=C(N5CCCC5)CCC43C)C1CCC2=O
6521,0.5749404654738599,0.937944985736329,0.0184089154575506,0.2572390463239646,0.3744437052270828,0.0237243870493498,0.0080752514651233,0.0181624975932873,0.348907710670605,0.379662329422344,0.0489479309358998,1.0,0.5839218488785554,0.3599360589694277,0.1673346376696563,0.9630137455007908,0.0053748415262029,0.5242096403462602,0.0167022862376753,0.0552769028001076,0.8558320574316719,0.0176865462444915,0.0182917868579799,0.0535255852675261,0.0072535438822354,0.0049672806229499,0.0348148428954191,0.487971304056047,0.1034030687791628,CCC1(CC)C(=O)CC=NC1=O,2,2.33116245,CCC1(CC)C(=O)CC=NC1=O
13155,0.5751958559936352,0.940082087132588,0.0051307428888141,0.0255181699345539,0.3857284076184744,0.0,0.6409630802625048,0.0843335167868759,0.3524415397288256,0.4045522175398103,9.134120781371808e-05,1.0,0.5340830783810689,0.3670312665713716,0.1053853480434953,0.4912989023894333,0.0086555712983239,0.5195468501959807,0.0046550888094682,0.0,0.7130151223444029,0.0,0.0339178224746896,,,0.0,0.1399220237030218,0.535598306840296,0.3831491293071873,CN(C)[Si](N(C)C)(N(C)C)N(C)C,2,2.141,CN(C)[Si](N(C)C)(N(C)C)N(C)C
9821,0.5766287522322096,0.7549577685799493,0.0175339971099982,0.1191317957322771,0.4480732749023124,0.0,0.1356644578322514,0.0621289007246912,0.3524453661909594,0.3739584996675991,0.0073150520623366,1.0,0.6645742495643011,0.3601532148067857,0.1879853229092254,0.8489821224707502,0.0,0.4930809103481358,0.0249959591242973,0.1453587307589738,0.7202554902715019,0.0261664919919275,0.0464742564846417,0.0572242373014478,0.0512502846513989,0.0136034582332398,0.2040017877129512,0.5351653874412247,0.3582604911561801,CNc1nc(Cl)c(SC)c(N2CCN(C)CC2)n1,2,2.556030982,CNc1nc(Cl)c(SC)c(N2CCN(C)CC2)n1
11597,0.4427597143464423,0.9574755234256322,0.0135157069617371,0.030335943695378,0.3599851712251484,0.0208265225705754,0.1359637392549006,0.0289639934553331,0.3468295428578311,0.3949632930282206,0.0128798215704261,1.0,0.8469977199106676,0.3620534004515338,0.3777828399079292,0.8451517957000262,0.0297871646803805,0.5140364384700418,0.0152727142113108,0.0,0.8550164658269489,0.0824175824175824,0.041350616200711,,,0.1783391771714785,0.2040326017107906,0.4879911193217794,0.0,O=S1(=O)CC(Cl)(Cl)C(Cl)(Cl)C1,1,3.47202133,O=S1(=O)CC(Cl)(Cl)C(Cl)(Cl)C1
2974,0.5736071297796757,0.7089290318144514,0.0115204180605316,0.2944602045271584,0.2930087862351803,0.0118621935246749,0.0082363582477504,0.0121416615456344,0.3417113232120374,0.3536191238389815,0.0294397524574623,1.0,0.5567766273871486,0.3596577988065924,0.1300654918310143,0.9617579983981812,0.0,0.5558220844578698,0.0104523984842226,0.0264315859727644,0.8556428708691242,0.0,0.0120127749930626,0.0149057371868254,0.0072535438822354,0.0,0.0348051143085732,0.488020884821578,0.1488555999415326,C=CC(=O)NC(C)C,1,2.479661671,C=CC(=O)NC(C)C
11695,0.1278239761646828,0.725087997983986,0.0,0.2648926497858675,0.339655642293069,0.0,0.0082088591290425,6.257541731269304e-05,0.352957466779875,0.2129618366269438,0.0686389859456524,1.0,0.3578440242395344,0.3599123715553354,0.0947694261449321,0.9630853744627248,0.0,0.6905949114067752,0.0,0.0,0.4426443871823866,0.0115556796277628,0.0,0.0912074114891395,0.0190096627068851,0.0181379443109865,0.0020302727624959,0.7900813625721537,0.0,CC1CCC(C(C)C)CC1,2,1.6028967530000002,CC1CCC(C(C)C)CC1
12221,0.6089418065763372,0.7630753436023823,0.0302697994813832,0.2981320505403949,0.5022984870420862,0.0118621935246749,0.0660274737488094,0.0314994960818448,0.3491751860031528,0.3799225656270334,0.0095658209163945,1.0,0.6711336871170556,0.3566599954518212,0.2936584362956494,0.947211293390643,0.0,0.49222003817927,0.027463587220057,0.1250741922499003,0.8556575755431413,0.0600320999635806,0.0459766979507964,0.2770213000188098,0.095322907339077,0.0321246095655402,0.204001787756954,0.4880206028224939,0.267829807505987,O=C(c1ccc(Cl)cc1)n1cc(Cc2nn[nH]n2)c2ccccc21,2,2.449439828,O=C(c1ccc(Cl)cc1)n1cc(Cc2nn[nH]n2)c2ccccc21
11143,0.5747725353358109,0.762739614002019,0.0332627328331914,0.2519433517289744,0.542659849260447,0.0596547880072919,0.011736493761413,0.0683848169802545,0.3490196851374831,0.4038764176147378,0.0554439055853811,1.0,0.5816349325089825,0.3566232530139813,0.1821963052623225,0.947005640562444,0.0179914464755764,0.375272228123233,0.0301790556922468,0.1875131583160574,0.8565544154802259,0.0860580414369552,0.0452625034583659,0.3426911377130561,0.2801321114800383,0.0480906988419021,0.034847628177679,0.4879185437789657,0.0920371467836026,COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(O)C1OC,1,2.937191117,COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(O)C1OC
12642,0.5765424128455943,0.7567915358286907,0.0308082107721847,0.2289966156761806,0.4270625695132509,0.0,0.2091795262338609,0.0101390340728975,0.3544862595944438,0.3591764087839771,0.0103079165089854,1.0,0.6389998144280401,0.357028550055506,0.2545125935920838,0.9487674886594902,0.0,0.547994457966303,0.0279520841938901,0.0439058102198116,0.719834977973451,0.0290274758142811,0.0307779792382162,0.1183370532733165,0.0878823097955552,0.0087666730836434,0.5908965426950933,0.5351794378599165,0.2932477111121874,Cc1nc(N)nc(N)c1-c1ccc(Br)cc1,1,3.0478836210000004,Cc1nc(N)nc(N)c1-c1ccc(Br)cc1
10924,0.581575782594989,0.93786328073938,0.024386864348067,0.019983515541753,0.4346052110658003,0.0345652543005936,0.1429330367820126,0.018455647545022,0.3472873262406403,0.4363302493149619,0.0103079165089854,0.8906908012728632,0.8353526313681421,0.3574364302276573,0.2574274744027302,0.826603213745135,0.0113303481514816,0.4282367449849662,0.0371760564645031,0.1111382613381689,0.9952012049106936,0.01366484520812,0.0499100178736099,0.0785568739208263,0.0239506741958061,0.0052359735152472,0.2040017892806827,0.4852863881187562,0.074110570070886,CCP(=S)(OC)Oc1ccc([N+](=O)[O-])cc1Cl,0,4.109099989,CCP(=S)(OC)Oc1ccc([N+](=O)[O-])cc1Cl
7695,0.4414377058316794,0.9367291368957432,0.0184207921772006,0.2515014298340834,0.5211295977037189,0.0362157852837298,0.0114424957831104,0.0167329018434002,0.3490758066655719,0.3666062467305353,0.1519575647313776,1.0,0.467973991859375,0.3569163851314976,0.149222047101244,0.94835456932273,0.0,0.3825864479926359,0.0167130619062157,0.1322966214058372,0.8556561190048154,0.0422522246226474,0.0186462378949498,0.220019163531166,0.1298698159278837,0.0210623418755736,0.034808505053388,0.4880052274493794,0.0,CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(=O)C[C@@H]21,2,2.571183402,CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)C1CCC(=O)CC21
1410,0.4397720138518732,0.9377153436843764,0.024026603852016,0.2427918410818158,0.4798441657161505,0.0379022711918217,0.0113903339025505,0.0278897284858723,0.3544236066105411,0.3342178344272546,0.0844265637723996,1.0,0.4960293228111505,0.3569429717101132,0.1710030954837684,0.9485300500668212,0.0121174181933772,0.5946245797537546,0.0217991774573013,0.0,0.7122622340085234,0.0928037599000501,0.017639021521036,0.2968830685634647,0.141336270972714,0.0718547998539623,0.0347543100754934,0.4882589993225285,0.0,CC12CCC3c4ccc(O)cc4CCC3C1CC(O)C2O,2,1.915907635,CC12CCC3c4ccc(O)cc4CCC3C1CC(O)C2O
1237,0.4422719553805996,0.7069632944360839,0.0104119242265286,0.302023265617455,0.4571758178609632,0.0235816948864559,0.0092664276112961,0.0127756549743119,0.3473330985976531,0.3915539083649744,0.1152692888959659,1.0,0.4448694091230672,0.3589330327246789,0.1205254995817738,0.9582954185263582,0.0,0.4099021790826702,0.0094466694204486,0.0302896683678868,0.8565179113901904,0.0,0.0120640284503302,0.0250572868156203,,0.0,0.0348393245627857,0.4879542328754433,0.0,CCCCC=CCCC=CCCCCCCOC(C)=O,3,1.572797278,CCCCC=CCCC=CCCCCCCOC(C)=O
1916,0.5911438319569184,0.7337253928962536,0.0129337476988855,0.2897337914865482,0.3167173353214707,0.0,0.0056650109713735,0.0173412231753496,0.3418263942515253,0.242431350366556,0.0587881637071108,1.0,0.5629929511827954,0.3621307093736623,0.1033670546661744,0.9742190631654108,0.0,0.5609047354820771,0.0117347030405344,0.0528631719455289,0.8586001217465563,0.0,0.0186825539005711,,0.0072535438822354,0.0,0.0349000358393544,0.4858770218866828,0.2722393606235381,CC(C)N(N=O)C(C)C,2,2.185162037,CC(C)N(N=O)C(C)C
10210,0.9970138293449728,0.9669950809046012,0.0147667214315406,0.2411266994156995,0.4109088353606624,0.1113951038909437,0.0063046973370936,0.0357153433638842,0.3472058963470479,0.5606600838331091,0.0357902605353828,1.0,0.6848611527228992,0.3615609535089404,0.2901374058632105,0.9709437299151912,0.0299387016907873,0.5969328658097298,0.013397747885275,0.0,0.996815414882438,0.0,0.0561548477955711,,0.0036267719411177,0.0,0.0609071161139629,0.4131167619712338,0.0,O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)F,2,2.145515997,O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)F
4034,0.5742275644695247,0.937947433015108,0.0297986896019319,0.2570172311163329,0.4249741775857067,0.0355865805740247,0.0080025628764428,0.0181022980909506,0.3489078955945565,0.4142678266234856,0.0591645062370716,1.0,0.608666668209422,0.360061566320346,0.153913791010491,0.963685313046284,0.023088001890271,0.5541234804067645,0.0270361523679531,0.0,0.8560120719617081,0.0186706768388029,0.0307370429839163,0.0597521401653537,0.0287632497431238,0.0034008645583099,0.0348248174716018,0.4879709926482031,0.1548747219989579,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,1,2.956698484,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
7814,0.577016876279494,0.7443280005385593,0.029485935984481,0.2591524837931899,0.4280484876514906,0.0238309007783555,0.06602538308445,0.0245560014377462,0.3253617251585048,0.4818250714843854,0.026974660569919,1.0,0.7182996555006412,0.3602794682667464,0.2220231197487326,0.965155247124326,0.006048062309157,0.5014247959355116,0.0267523930963883,0.0567212543406513,0.8568401074933316,0.0797141644417841,0.0369499074333099,0.1065497318716011,0.1000555842394354,0.0840239360998509,0.2040017841544227,0.4876758151918168,0.2194132847393769,CNC(=O)O/N=C1\C(Cl)C2CC(C#N)C1C2,0,3.985,CNC(=O)ON=C1C(Cl)C2CC(C#N)C1C2
6378,0.5746749390773342,0.9352011953218116,0.008008867950672,0.2582267104091441,0.4578638898393686,0.0237255842306579,0.0660246175004758,0.049351697261886,0.3524253759944827,0.3747563431858482,0.1140596458970541,1.0,0.4801854319134845,0.360991881427787,0.099775594832784,0.9683679478271392,0.0,0.5215772334717919,0.0072663924857671,0.0,0.711302246642022,0.0,0.0186448156052773,0.0312303908118575,,0.0,0.2040017850711252,0.4883121535030504,0.0686218458964185,CCCCCCCCCCCC[N+](C)(C)CC(O)CCl,2,2.054407659,CCCCCCCCCCCC[N+](C)(C)CC(O)CCl
3237,0.4542398036160839,0.937028604325484,0.0146162829826401,0.2680583187464397,0.4951429501218447,0.048369475748953,0.011303477467075,0.0113866123664087,0.3524195929949527,0.3185454542906859,0.1353164410582072,1.0,0.4860996337638378,0.3569811786645102,0.1327829521226369,0.9487347069579962,0.0111190446813847,0.5582099289776803,0.0132612560837628,0.0,0.8677478604817238,0.0073260073260073,0.0258766839370578,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.0356195245010399,0.4829891981410646,0.0,CC(C)(C)OOC(C)(C)c1ccc(C(C)(C)OOC(C)(C)C)cc1,3,1.52949985,CC(C)(C)OOC(C)(C)c1ccc(C(C)(C)OOC(C)(C)C)cc1
121,0.5772788126140618,0.7752738041499225,0.0244739602921672,0.3238521704613827,0.4048327909795438,0.0,0.0077664074949851,0.0189512428790639,0.348893584449151,0.4708665788266986,9.134120781371808e-05,1.0,0.6952559932403728,0.3598604895020197,0.209966366378284,0.963370284648104,0.0,0.4675806099910055,0.0222050609723244,0.0924955588134447,0.8559151536020115,0.0452015735017647,0.03947551361444,0.0196170533554805,0.0512502846513989,0.0149553622241285,0.0348155498441664,0.4879707581971882,0.3734561962559986,Cn1c(=O)c2c(ncn2C)n(C)c1=O,1,2.841077776,Cn1c(=O)c2c(ncn2C)n(C)c1=O
2692,0.9965226424598186,0.9361398538064598,0.0171697777073972,0.2756415037219969,0.3677734435806296,0.0680309458995039,0.0059103452657069,0.0248653785501905,0.348912604459312,0.5087207037697216,0.0288960608564836,1.0,0.7391581591291535,0.3618650683355871,0.2084479657951133,0.9720078869845592,0.0241691320084256,0.4104416806017842,0.0155780248199565,0.0,0.996616974420173,0.0,0.0345127023286826,0.0307023477131375,0.0072535438822354,0.0,0.0608763005459001,0.4131885332381054,0.0,CCOC(=O)CC(=O)C(F)(F)F,2,2.33311834,CCOC(=O)CC(=O)C(F)(F)F
9021,0.4394239413399328,0.7273763997965209,0.008008867950672,0.2583348712033134,0.4036222923391424,0.0126340903972739,0.0086412060242007,0.0113950958760366,0.3529562809115064,0.2509411988297129,0.0863783023639023,1.0,0.4232818802497174,0.3595861601517957,0.1123920027069815,0.9614805160716527,0.0,0.6799772082687683,0.0072663924857671,0.0,0.7113019101747873,0.0263538621133865,0.0058824962903249,0.1824737817500263,0.0562755487149115,0.0296191390299559,0.0347353422545286,0.4883122481211687,0.0,CC(C)C1CCC2CC(O)CCC2C1,2,1.669746224,CC(C)C1CCC2CC(O)CCC2C1
12674,0.5736026079153522,0.7522411652302716,0.0275381539618757,0.2960692432767584,0.4565964176955733,0.0371303743192227,0.0660274050937239,0.0164210811358595,0.3473329826164738,0.4272243105683048,0.0098403691026644,1.0,0.6599802314172856,0.3572207204129239,0.2618184878984246,0.9498989177837832,0.0059250464290919,0.5865183824963729,0.0249851834557568,0.0711924829026316,0.8556595087853955,0.023850946298045,0.0299210588710055,0.1981081361294414,0.0887901075809749,0.0112819549522427,0.2040017858564599,0.4879408156665107,0.0682139577403802,O=C(O)c1ccccc1Nc1cccc(Cl)c1CO,2,2.063375585,O=C(O)c1ccccc1Nc1cccc(Cl)c1CO
4774,0.9965975582388384,0.9361538386490864,0.0012826857222035,0.2754009602767743,0.5225128707477489,0.0434494099844974,0.0116835844844709,0.006678571760182,0.3532114812629072,0.4647982590129171,0.0275947462026169,1.0,0.5723077779588851,0.3568979303238786,0.2573137433346079,0.9483587064004918,0.0176497508868615,0.4831255715762987,0.001163772202367,0.0778514016840998,0.9966659868102336,0.041404886368183,0.0304350390792288,0.3712415380984821,0.1163829007314861,0.0251627399360753,0.060881007424758,0.4131276697925423,0.0533803005266096,Fc1ccccc1C1c2ccccc2CCN1c1cccc(C(F)(F)F)c1,2,2.569815004,Fc1ccccc1C1c2ccccc2CCN1c1cccc(C(F)(F)F)c1
289,0.442565211713011,0.728495001099204,0.0295334428630812,0.2744599081986316,0.3578121515214842,0.0489925678438977,0.0078892034891321,0.0224553625521826,0.346850970146645,0.402307780116294,0.0285147803335563,1.0,0.5820728084764532,0.3610436477691577,0.1771950154774189,0.9683899746486994,0.0235981494225823,0.5800376483462769,0.02679549577055,0.0,0.8558321567642716,0.0273801527069738,0.0226497845582387,0.0912074114891395,0.0426752498792811,0.025650926838165,0.0348563090176638,0.4878636938185841,0.0,O=C(O)C1CCC(C(=O)O)C1,2,1.687194073,O=C(O)C1CCC(C(=O)O)C1
12075,0.4435998603991153,0.7496203522146525,0.0267265781191234,0.3306439514073738,0.4036601936585687,0.0354247838441305,0.0116234879287189,0.0112589689847476,0.3473094872209085,0.4922707024409403,9.134120781371808e-05,1.0,0.5788640637965758,0.3566416777034276,0.2997780776252083,0.9469306758536816,0.0115089223616359,0.4070670429120332,0.0242488461054937,0.0235634225427433,0.8580541857207065,0.0249713512826489,0.0240304451438879,0.1215690579922729,0.0737783374074686,0.0092523472917661,0.0348904355825795,0.4877410398926521,0.0,O=C(O)c1cc2ccccc2oc1=O,1,2.97807547,O=C(O)c1cc2ccccc2oc1=O
6880,0.6089630231240342,0.7643908953602576,0.0545299788198499,0.3098337523867042,0.5574956854897407,0.0126340903972739,0.0119574146963915,0.0458685039052206,0.3490665475851623,0.4346660351326236,0.0484803835295788,1.0,0.6364253200590511,0.3565302554305651,0.2398769599318852,0.9465553059751018,0.0,0.4993725626496765,0.0494746861586537,0.0767670325442437,0.8556899660307922,0.0693912932136531,0.0665073868467132,0.3594666974346714,0.1566775071948538,0.0262479063671882,0.0348067448302313,0.4880111344695415,0.3123403685737789,CCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)nc2nc(CO)[nH]n12,1,3.168775335,CCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)nc2nc(CO)[nH]n12
6041,0.5751300568177296,0.7391188472026822,0.0154041053860923,0.3420040812288412,0.2991212361387174,0.0,0.009739577823645,0.0051008047451051,0.3543465752026088,0.3193953060195612,0.0103079165089854,1.0,0.5477532620785761,0.3582661963469088,0.1837366804905151,0.9552578063797472,0.0,0.5508843191777233,0.013976042096945,0.0271096853185327,0.715216218102748,0.0146520146520146,0.0123390723731691,0.0379734386122595,0.0145070877644708,0.0046831970833925,0.0176034960809054,0.5353845639148155,0.2903251569482213,Cc1cccnc1N,1,3.034002429,Cc1cccnc1N
10696,0.439612854712766,0.9390788133639552,0.00365407074566,0.0141560445922667,0.4086918257276635,0.0106649592143915,0.1438589714377875,0.0251682677155148,0.3500654018050297,0.3192468223688439,0.0394734512273189,0.8448145805933017,0.6578550715181551,0.3625060704290878,0.1857789620491421,0.8228696259947034,0.0108521423727644,0.5433982772614012,0.0515903090820926,0.0,0.853052342547651,0.0,0.0452881992234374,,,0.0,0.1749365254396758,0.4883124746305606,0.0,CCCSP(C)(=S)OP(C)(=S)SCCC,1,3.695566533,CCCSP(C)(=S)OP(C)(=S)SCCC
6411,0.5736649007108585,0.7462188355483091,0.037839228805004,0.2851747432567509,0.4957858692085121,0.0371303743192227,0.0113406640109875,0.0290818821907274,0.3473192315597891,0.389231378373434,0.0471790688757121,1.0,0.5729439347526463,0.3570532429057974,0.1860224273751886,0.9490398961519568,0.0119220905913562,0.561560483138092,0.0343312799698281,0.0550633054280542,0.8556456250500599,0.0192331943318258,0.0297389156860897,0.2181215745654279,0.0831773331452202,0.0122172715355769,0.0348080474622753,0.4880063080146478,0.0963859362055745,CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1,2,2.191314035,CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1
3106,0.5735988069936273,0.7281140922998911,0.0195292860112037,0.2616205064630905,0.4034049892967433,0.0244962839219488,0.0080501690917875,0.0239825718374223,0.3473818216447246,0.4129723884897603,0.065853480106604,1.0,0.539659036110253,0.3600802819822659,0.1353840672780668,0.9638998043423872,0.0059250464290919,0.5839174511189171,0.0177187909699897,0.0,0.8556555538741092,0.029056446902654,0.0180661963033069,0.1336468314224029,0.0426752498792811,0.0417552734584547,0.0348385664184224,0.487952900177425,0.0903314121826165,O=C(O)C1CC(C2CCCCC2)CN1,2,1.855588066,O=C(O)C1CC(C2CCCCC2)CN1
1393,0.4426134157443804,0.9378591459987254,0.0244779191987173,0.0244090665860896,0.4083604659883871,0.0572605691101522,0.1391437801207208,0.0319487249055185,0.3490842052682059,0.4603180338010721,0.0307410671113289,0.8544984175642445,0.6685919421304761,0.3637352732788879,0.1589736784665449,0.8419626697158903,0.0126722735438417,0.4107926539014132,0.0348197769436611,0.0,0.8565883206333011,0.0,0.0448967194372117,0.0194178696575953,,0.0,0.1745771082143904,0.4878985889400569,0.0,CCOC(=O)CSP(=O)(OCC)OCC,0,3.755468308,CCOC(=O)CSP(=O)(OCC)OCC
1449,0.5735999723100809,0.9587961561319892,0.0188285595518517,0.0287695281391091,0.4895086740038903,0.0336788742236962,0.1357858179262422,0.0253736548596776,0.351600069356421,0.4388233684258651,0.1427514624247176,0.8565383695653739,0.5272866893320923,0.3607857347441863,0.1112887537262261,0.8682667868403481,0.0127803097402417,0.5312144104281891,0.0206066701388265,0.0,0.8546006107716073,0.009379707588937,0.0337382174648039,,,0.0192381951286237,0.1650809717621877,0.4881258298733285,0.0551543712804876,CCCCNC1(P(=O)(OCCCC)OCCCC)CCCCC1,2,2.0638085580000003,CCCCNC1(P(=O)(OCCCC)OCCCC)CCCCC1
7452,0.5777398226721828,0.7264432923241114,0.0352303093885468,0.216310683335553,0.3522816225452383,0.0069860940968593,0.0006017166089704,0.0313134423349986,0.3140697169127393,0.3174084116433427,9.134120781371808e-05,1.0,0.5606594053846492,6.933134621966985e-13,0.1187036173505834,0.996585432465956,0.0,0.4853776609595968,0.0319642247804457,0.0616637058756298,0.7127783125762834,0.0,0.0311614443619063,,0.0072535438822354,0.0,0.0177280580612922,1.0223488722260754e-12,0.5332330253035565,[H]/N=C(/N/C(N)=N/[H])N(C)C,2,2.1111515730000003,[H]N=C(N)NC(=N[H])N(C)C
7830,0.5742378161321848,0.7266789928463888,0.0147983926839406,0.3266845174264954,0.3152030065407961,0.0237243870493498,0.0060484135163302,0.0310822686336546,0.3472644559360036,0.3578695777133086,0.0197823962175663,1.0,0.6015734704560353,0.3617205306308027,0.1380912274783713,0.971393641584054,0.0,0.4896861347674242,0.0134264830013828,0.0616637058756298,0.8558219423983031,0.0,0.0178402282274531,0.0258174941318504,0.0072535438822354,0.0,0.0348148322284778,0.4879712928293597,0.1367687988289558,CC(=O)CC(=O)N(C)C,3,0.7290000000000001,CC(=O)CC(=O)N(C)C
13129,0.5732444737278979,0.4998472771394976,0.0183099427938003,0.3120633026657618,0.2013510263114029,0.0126340903972739,0.0050346703633417,0.01851948205197,0.3524658694710767,0.23739376520036,0.0095658209163945,1.0,0.5572116835898746,0.3626827182051313,0.0749787823296634,0.9766444437032796,0.0,0.6984979777099248,0.0166124889998383,0.0289035036829259,0.7110136504659751,0.0,0.0111721407005745,,,0.0,0.0347352937728195,0.488312275459395,0.210294803644715,NCCCO,2,1.43,NCCCO
10707,0.5732455789629147,0.7250460885482722,0.0183099427938003,0.2689906572075005,0.3341591005388823,0.0126340903972739,0.0068785092798446,0.0175027023858419,0.3524253374618813,0.2651082607661199,0.0763446035940456,1.0,0.4860395217727587,0.3610913868196988,0.0852153222341127,0.9688470891705,0.0,0.6919385132297405,0.0166124889998383,0.0264315859727644,0.7113026258805197,0.0,0.0114694641175799,0.0508803414741729,0.0145070877644708,0.0,0.0347353354075017,0.4883122300571857,0.1074059761512391,CCCCC(O)C(N)CC,2,2.421741491,CCCCC(O)C(N)CC
7660,0.4401421643722194,0.9361800214029636,0.0086145806528236,0.265479018665179,0.4155928274515084,0.023439002723562,0.0111078776183961,0.019590580006277,0.3534122421966085,0.350735328439143,0.0477382879369879,1.0,0.4877013888392812,0.3571271364295498,0.1640727619075107,0.9494249229194688,0.0,0.3834247876432665,0.0078159515813293,0.0,0.8536975583148051,0.0182532148832433,0.0129852529354211,0.0947099841047797,0.0190096627068851,0.0112819549522427,0.034763332941982,0.4881905253379122,0.0,CC(C)(C)c1ccccc1OCC1CO1,2,2.013437654,CC(C)(C)c1ccccc1OCC1CO1
4430,0.995807543601006,0.7082068916882972,0.0208238484530572,0.3221130970860816,0.3656878562313235,0.0688880947651606,0.0038624998424657,0.0389832228587381,0.3488289475206675,0.4527086227703258,9.134120781371808e-05,1.0,0.7195255179302908,0.3638514388631593,0.1942443646321137,0.9815120380620768,0.0251002985347966,0.4151577390129622,0.0188933388408972,0.0,0.9951107470383356,0.0,0.0357702617037322,0.042159791373555,0.0029014175528941,0.0,0.0608377498148203,0.4132079320130745,0.0,O=C(CF)OCCOC(=O)CF,0,4.91793973,O=C(CF)OCCOC(=O)CF
7903,0.5749601204444799,0.9356422546294312,0.0226132742136621,0.0270382030311419,0.4206410663501123,0.0447134111575866,0.6409655463137047,0.0417613578361172,0.3413591914116604,0.5149597424467705,0.0491341348384037,1.0,0.6244594883975972,0.3627040418026553,0.1520890064205008,0.4909026681792338,0.00873915549145,0.4864185131815002,0.0205168729009895,0.1131519618702685,0.8557410996570065,0.0,0.039368607789238,,,0.0,0.1399243096012876,0.4879981560387642,0.0754345704695525,CCO[Si](CCCN=C=O)(OCC)OCC,2,2.544,CCO[Si](CCCN=C=O)(OCC)OCC
1184,0.5911434236509978,0.7051634339282999,0.0209426156495575,0.3062751091535221,0.3669249331728763,0.0126340903972739,0.0059983649126488,0.0301989131332656,0.3418340631268567,0.2451687214038274,0.0482058353433089,1.0,0.5734579813760039,0.3618971640716421,0.107887967298992,0.9728376889948428,0.0,0.5629857891058399,0.0190010955263015,0.0861669425935053,0.8586002163533186,0.0,0.0247843046781129,,,0.0,0.0349006338145718,0.4858763315883608,0.2097461007043033,CCCCN(CCCCO)N=O,2,1.985885327,CCCCN(CCCCO)N=O
4121,0.4410357938494265,0.7076301728807997,0.0146162829826401,0.2826879983858071,0.4085238755142302,0.0468780054471241,0.0051035875313936,0.0394947558270323,0.3524254246633851,0.342412863780529,0.0689950830981411,1.0,0.4999713182580124,0.3626707054239136,0.1027026564989893,0.9762894977382364,0.0,0.5091953536064655,0.0132612560837628,0.1437035496170654,0.8542981412097651,0.0,0.0259724203350727,0.0561885851484419,0.0072535438822354,0.0,0.0348027651173092,0.488101464137686,0.0,CCOC(CC(OCC)OCC)OCC,2,2.1362063630000003,CCOC(CC(OCC)OCC)OCC
7142,0.441480108044304,0.7095535683065821,0.0140659949721886,0.2786099389548719,0.3572217028450846,0.0353011962482369,0.0660243881202733,0.0310604791087218,0.3473377408357535,0.3408652953118072,0.038070809008356,1.0,0.6314166640446975,0.3617641827328118,0.1793432288998405,0.9716388536933256,0.0,0.5179903148205139,0.0127619834413893,0.0,0.8556713990618469,0.0167359490870049,0.0247625775504757,0.0604077958512095,0.017271424783737,0.012091962873991,0.2040017817917924,0.4879971241474614,0.0,CC(=O)CC1OCC(CCl)O1,1,3.172736682,CC(=O)CC1OCC(CCl)O1
9554,0.6024020283409246,0.7358107177081867,0.0280646885330271,0.2900094635923047,0.4333320364435296,0.0237243870493498,0.0109635102007055,0.0251122435219955,0.3472814446262173,0.4139611455425707,0.0294397524574623,1.0,0.6286337819742953,0.3572089791619536,0.1959446248214144,0.9499003894644432,0.0118604256569319,0.5242196043351981,0.0254629047610495,0.0308318529378149,0.855821455166167,0.0125062767852494,0.0310276386986216,0.079052929819259,0.0510179336975878,0.0060459814369954,0.0348148876311068,0.487971293692061,0.2170299208010415,CNC(=O)C(N=Nc1cccc(C)c1)C(C)=O,2,1.823792707,CNC(=O)C(N=Nc1cccc(C)c1)C(C)=O
4593,0.5760955976614717,0.7109639788098399,0.0254953581820701,0.3418934841227662,0.3844529076357977,0.0,0.0111532952475802,0.012702996320326,0.3529991873976658,0.3119069946459367,9.134120781371808e-05,1.0,0.5415323110825957,0.3570789379549545,0.1860054903624829,0.9492281419270308,0.0,0.5577601981554097,0.0231317684668019,0.0,0.716434109195029,0.0063445084526332,0.0176992891971833,0.0713359262843766,0.0029014175528941,0.0069812980203296,0.0176901547431657,0.5352290847611216,0.2562740416354293,NC(N)=NCC=Cc1ccccc1,1,2.58465601,NC(N)=NCC=Cc1ccccc1
11057,0.574136436243873,0.7042495521612465,0.0173004216235475,0.3184001284173016,0.2924617834393019,0.0252681807945478,0.0037037735191882,0.0490540203080918,0.3524258177424204,0.2596276731705063,9.134120781371808e-05,1.0,0.5664002998023462,0.3639058474099103,0.0908999863934779,0.9827844542581624,0.0,0.5426490069898078,0.0156965571739013,0.0572634389105794,0.7119020218698806,0.0,0.018084880206358,,,0.0,0.0347445074134264,0.4882608549198945,0.159904067678778,CN(CCO)CCO,2,1.556054745,CN(CCO)CCO
7216,0.5763658571689552,0.7107683315773452,0.0129020764464854,0.3155869824770015,0.2677615743295912,0.0128832962891735,0.0064480794084715,0.0111003665248645,0.3523328423770854,0.2614176587187922,0.0394734512273189,1.0,0.5497830463647148,0.3613359761248293,0.1057015437733154,0.9703670546150244,0.0,0.6215991568785596,0.0117059679244266,0.0,0.7288317186364459,0.0,0.0116971184136157,0.0182557251738753,,0.0,0.0347619033407379,0.4877002328019818,0.1635028860497859,CCCC(C)=NO,2,1.950731684,CCCC(C)=NO
7419,0.5911676215940036,0.9411696298061007,0.0392525584433579,0.0309759167710312,0.4616456648019394,0.0326887160952503,0.1359124384815061,0.0623077436169287,0.341809178843438,0.4099240008134311,0.0285147803335563,1.0,0.7613879181063972,0.3616492020500091,0.1765733696813542,0.8464672843610955,0.0159353717681372,0.5286471345364929,0.0386235879384349,0.1116187450956113,0.8586370968977983,0.0044862449501523,0.0633272374896298,0.0269860116958417,,0.0172071648288032,0.2040017877896621,0.4858748471619196,0.2553854435036574,O=NN(CCCl)C(=O)NCCS(=O)(=O)N1CCCCC1,1,3.4173800080000003,O=NN(CCCl)C(=O)NCCS(=O)(=O)N1CCCCC1
4395,0.5760091766818325,0.7301539777456403,0.0177952849422989,0.2751741148353552,0.3012185022188507,0.0126340903972739,0.1355729085808106,0.0225181384852208,0.3544047314959894,0.3691697953034569,0.0192231771562905,1.0,0.7736091125399716,0.362260705885323,0.2234581826222035,0.8507813355855,0.0,0.5538725233264692,0.0300820746753829,0.0,0.7205430029452876,0.0253780338105329,0.0245247128406511,,0.0274166778706938,0.0175228412184388,0.1744982635282423,0.4883117990189144,0.3051793464927621,CC1N=C(S)N=C1O,2,2.093328278,CC1N=C(S)N=C1O
7325,0.5760772022189722,0.728730056650281,0.0321384033729883,0.3424649729845937,0.3988965195114858,0.0354438884111308,0.0075923025198921,0.0288235932484132,0.348511114702836,0.4999042264308199,0.0103079165089854,1.0,0.7116424065579968,0.3601665574271167,0.2234463829082364,0.9647599990493506,0.0117884279237596,0.4192205677820086,0.0291589590704189,0.0271096853185327,0.856677855357727,0.0063445084526332,0.0379702364710446,0.0512896966439842,0.0239506741958061,0.0041887788121977,0.0348455721665471,0.4879060579349126,0.2689182184341159,CCOC(=O)C(=O)Nc1ccncn1,2,2.086310881,CCOC(=O)C(=O)Nc1ccncn1
6058,0.4409424154642474,0.9358639788287078,0.0219244244739602,0.264175563353107,0.5101342071310226,0.0690922541208429,0.3192155330279262,0.0503616638636858,0.3538194159146928,0.6210651041767965,0.1722792650798887,1.0,0.568650465293817,0.3271351149287628,0.1428615174271386,0.5151549000566807,0.0200933821618694,0.4768886673754327,0.0198918841256442,0.0801101106012021,0.8553470960468107,0.0384076240814599,0.0545904755638146,0.0321230090738536,0.0070032196190694,0.008550308946055,0.0348280692060924,0.488174573078515,0.0,CC1CC(C)(C)OB(OC(C)CC(C)(C)OB2OC(C)CC(C)(C)O2)O1,2,1.89401389,CC1CC(C)(C)OB(OC(C)CC(C)(C)OB2OC(C)CC(C)(C)O2)O1
12657,0.5887906412713486,0.7640650098204591,0.0057997980957659,0.2981278398682071,0.5506388900046835,0.0,0.0660276970037848,0.0676240390555446,0.352425380824807,0.3552236856029307,0.0511742177136724,1.0,0.5165732815631878,0.3563437221066391,0.1661474222747391,0.9456324491219014,0.0,0.4573231537026253,0.005262118137246,0.2115115351856974,0.7275215051398385,0.0590317672450299,0.0351130838449357,0.3025141173179743,0.0822515098093409,0.0260474721642298,0.204001790660262,0.530222787531101,0.172073546754589,CCN(CC)CCN(CCN(CC)CC)n1cc(-c2ccc(Cl)cc2)c2cc(C)ccc21,2,2.658097293,CCN(CC)CCN(CCN(CC)CC)n1cc(-c2ccc(Cl)cc2)c2cc(C)ccc21
8955,0.574257467602129,0.7578990880819156,0.0295967853678813,0.2181958869039105,0.5433513792990793,0.0474487740986997,0.2092907045313979,0.0666058496857155,0.3488896141349893,0.378651337118606,0.0475319582131663,1.0,0.7116829072475819,0.3601389777211775,0.2751467656163188,0.9636079508664362,0.0,0.5215020073467536,0.0268529660027657,0.1417342947656436,0.8562010168534443,0.2650571527534033,0.0624399059416976,0.2071224522789807,0.432387503599409,0.307098324203395,0.5909227505638014,0.4879701352537288,0.0931463994791343,O=C1C2C3CC(C(Br)C3Br)C2C(=O)N1CCN1C(=O)C2C3CC(C(Br)C3Br)C2C1=O,3,1.827373151,O=C1C2C3CC(C(Br)C3Br)C2C(=O)N1CCN1C(=O)C2C3CC(C(Br)C3Br)C2C1=O
13018,0.5886977238229434,0.7306153764669397,0.0467348918228785,0.3326276752108211,0.4366265897015976,0.0468336806959526,0.0089309046498371,0.0350693977985469,0.3472405158279515,0.510914247682411,9.134120781371808e-05,1.0,0.761109825303868,0.3591259001191911,0.2817195636644728,0.9592989141356968,0.0225771409665634,0.4417192009707376,0.0424022557066144,0.0,0.9952016267550704,0.0460255984004099,0.0570965337460775,0.0760774034955921,0.0224909746425996,0.0188499815025855,0.0349635089936424,0.4852835361236803,0.3023120777328557,O=C1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)N1,2,2.20280719,O=C1CN(N=Cc2ccc([N+](=O)[O-])o2)C(=O)N1
12864,0.4439312334435459,0.7655641139721807,0.0399374492765098,0.3097878057725267,0.5083486605302259,0.0471251806389111,0.0120184036848297,0.0103867997195363,0.3488175585567875,0.4787405531921556,0.0095658209163945,1.0,0.5635636535137458,0.3565658882609336,0.2930093550968221,0.9465208703317952,0.0111677518650878,0.4064345228919178,0.0362349814119717,0.0280895348853616,0.8583915208962554,0.0516896658851144,0.0374049065213535,0.2813051770067903,0.225011492989153,0.0176455514421077,0.0349078966319168,0.4876852946590884,0.0,O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O,1,3.128785567,O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O
6101,0.4422696832477708,0.7268620857452796,0.0104119242265286,0.283674998917451,0.3806334723230264,0.0235816948864559,0.0069467407364036,0.0127756549743119,0.3491043932664703,0.3922471860713991,0.0781134656542333,1.0,0.4605344185908996,0.3610189837088842,0.105958613495402,0.9683180483981954,0.0,0.4104816329896505,0.0094466694204486,0.0,0.8565194451022637,0.0,0.0123412004303782,0.0439965292771227,0.0145070877644708,0.0,0.0348392735946264,0.4879543509409871,0.0,CCCCCCOC(=O)C(C)CC,3,1.395139936,CCCCCCOC(=O)C(C)CC
690,0.4394225556835238,0.710883433369589,0.008008867950672,0.2771669098504135,0.4667812190548784,0.0126340903972739,0.0095038437431056,0.0119034857091006,0.3524231790740815,0.2666110553441579,0.1364445350909003,1.0,0.3990050353235254,0.35860308732016,0.0979794389094112,0.9566681497009396,0.0,0.6224543482088424,0.0072663924857671,0.0,0.7110153256994585,0.0,0.0056581609580579,0.1461358475956571,0.0143816248715619,0.0,0.0347353309093664,0.4883121873530163,0.0,CC(=CCO)CCCC(C)CCCC(C)CCCC(C)C,3,1.597020555,CC(=CCO)CCCC(C)CCCC(C)CCCC(C)C
12281,0.4422965334527389,0.7069586131441573,0.0140659949721886,0.3199564855640355,0.3318543912398896,0.0353011962482369,0.0052768023198298,0.0261332512556642,0.3473368216284626,0.3919887854422293,0.029998971518738,1.0,0.5249311953998944,0.3624938141312454,0.1192457734740852,0.9756475159139234,0.0,0.4128824009391955,0.0127619834413893,0.0591931720508128,0.8565322395566608,0.0,0.0185438821854231,0.0140969758704467,,0.0,0.0348413388079733,0.4879393299087315,0.0,CCCOCCOC(C)=O,3,1.1891983190000002,CCCOCCOC(C)=O
3932,0.5815818580102963,0.7614384909258547,0.030190621350383,0.3192923707216676,0.4041915457761209,0.0248148841216949,0.0115719198070217,0.0152398183840034,0.3473597494756294,0.4487854809602133,9.134120781371808e-05,1.0,0.694503746222529,0.3566287526392658,0.2900842725613143,0.947171424433937,0.0048868076169572,0.524345602319267,0.0273917494297875,0.0536485676304989,0.99520102881159,0.0230701569676756,0.0308071106309628,0.1159587834515486,0.0575264994862477,0.0092176831611391,0.0349593856421276,0.4852873768508284,0.1815148782078464,O=[N+]([O-])c1ccc(O)c2ncccc12,2,2.571544425,O=[N+]([O-])c1ccc(O)c2ncccc12
10858,0.9965231516858536,0.9361524147486334,0.0113541439854312,0.2286562612229296,0.4386921848738423,0.032587057488373,0.2091795355135223,0.0101390340728975,0.3529959437989744,0.5010719415498752,0.0194215811479027,1.0,0.8713018763023513,0.3571199516388715,0.3833759860004003,0.9490153687418243,0.0119117249191058,0.5676676157965874,0.0103015391246565,0.0,0.9966166482716268,0.0534290731485759,0.048021325372148,,0.1578272880352551,0.012526341759891,0.5908965429968959,0.4131886200031855,0.1507269510614239,Cc1c(Cl)c(Br)c(Cl)c2[nH]c(C(F)(F)F)nc12,0,4.280014819,Cc1c(Cl)c(Br)c(Cl)c2[nH]c(C(F)(F)F)nc12
7139,0.5755045347743055,0.7377405593913002,0.0169639145667966,0.2892961510650754,0.484867950062843,0.023439002723562,0.0110906810021301,0.0263808968188468,0.3527242551992451,0.3693997602302083,0.0185727532186544,1.0,0.5657833178957312,0.3572352996636404,0.2056784835531165,0.949955287902985,0.0,0.3750791320710787,0.0153912465652556,0.0816021877400204,0.8538339693507969,0.0209347196728729,0.0267568988830418,0.2270367500734035,0.0562755487149115,0.0216308618717268,0.0347648976243217,0.4881801204303234,0.1158561530579885,COc1ccc(C(Oc2ccccc2)C2=NCCCN2)cc1,2,2.47183424,COc1ccc(C(Oc2ccccc2)C2=NCCCN2)cc1
3569,0.4400437371924779,0.4913623220961189,0.00365407074566,0.2935754008029613,0.1572283478293697,0.011719501361781,0.0660235901417992,0.013381856526134,0.352017521867157,0.2919200684525356,9.134120781371808e-05,1.0,0.6459937053042618,0.3673000483468228,0.1526925196885114,0.9978794706092716,0.0,0.5063445284513801,0.0033153140209407,0.0311036371654511,0.85322702447257,0.0,0.0114154348039426,,,0.0,0.2040017790668286,0.4882213909957904,0.0,COCCl,1,2.206901399,COCCl
9301,0.5764728597287776,0.7427547617985281,0.0268453453156238,0.2231328059763222,0.4155351293277726,0.0118621935246749,0.2091794465409467,0.0227120545743237,0.349124798267509,0.3987262630590357,0.0072142556048614,1.0,0.712742524374197,0.3572295121293469,0.2907654679287866,0.9499860832859524,0.004791383437122,0.5452244452306336,0.0243566027908981,0.0,0.8556532798883216,0.0226520656457604,0.0308726799558444,0.0987670656754141,0.0790736641433735,0.010122882129478,0.5908965425207152,0.4880207396321409,0.240343120152813,NC1=NC(=O)C(Br)C(c2ccccc2)=N1,2,1.919891632,NC1=NC(=O)C(Br)C(c2ccccc2)=N1
1126,0.5763683753004172,0.7206776389948903,0.0326886913834398,0.3613001912916812,0.4647128427439395,0.047020697610018,0.0106847729436012,0.0306729752547898,0.3491208792597244,0.4725769470711802,9.134120781371808e-05,1.0,0.6789771100691734,0.3574631316506313,0.2334640375498777,0.951066327146927,0.006048062309157,0.3930301402613675,0.0296582317127924,0.0,0.8566547322168936,0.0190335253578997,0.0455601072052232,0.0924831589287401,0.047295192027897,0.010122882129478,0.0348441062111555,0.4879277941442063,0.1914642993200142,COc1cc(OC)nc(NC(=O)Oc2ccccc2)n1,3,1.643799918,COc1cc(OC)nc(NC(=O)Oc2ccccc2)n1
12567,0.4410134025196608,0.9378625824759578,0.0109622122369801,0.0212424308053177,0.3691432776729967,0.0335766908642588,0.142906540960239,0.019590580006277,0.3515872360505796,0.428394026373758,0.0499645747147606,0.8882967459589185,0.6313963184618377,0.3622426521829834,0.1357717498104665,0.8269888661920536,0.006668792743928,0.5351017871386867,0.0249959591242973,0.0,0.8540100020647111,0.0,0.0324575744068237,0.0064543735329626,,0.0,0.1748346592523879,0.4882698086783336,0.0,CCOP(=S)(OCC)OC(C)C,2,2.326849745,CCOP(=S)(OCC)OC(C)C
8544,0.5740445659038518,0.7520974690154874,0.0122448979591836,0.302499049456883,0.4578571153911768,0.035158504085343,0.0107090253659365,0.0449002043134802,0.6348460314234313,0.4179913390448583,0.0285147803335563,1.0,0.5580277244397915,0.3574372110224847,0.1687103093499485,0.9508595197159408,0.0,0.383584172107868,0.0111097142651891,0.0286317194552897,0.8540135996451373,0.0284434671188973,0.0277633707030681,0.1226328035433306,0.0345428495674741,0.0269776244217971,0.0347734116519294,0.488186260051916,0.0725565956921309,c1cc2c(c(OCCN3CCCCC3)c1)OCCO2,3,1.4205118840000002,c1cc2c(c(OCCN3CCCCC3)c1)OCCO2
12893,0.4394218101132763,0.7109937330178039,0.008008867950672,0.3142879414647359,0.3502365945512978,0.0126340903972739,0.0098087379413146,0.0119034857091006,0.3524019332721018,0.2670098878158728,0.0496900265284907,1.0,0.4381044047802315,0.3583752905285857,0.1178610781917557,0.9555628513757238,0.0,0.6060345705667869,0.0072663924857671,0.0,0.7110148850325356,0.0,0.0056557998619832,0.059901640474699,0.0036267719411177,0.0,0.0347353065946291,0.4883122720261929,0.0,CC(C)=CCC/C(C)=C/CO,2,1.734915279,CC(C)=CCCC(C)=CCO
1267,0.4423640297059201,0.7399271312411032,0.0375423108137532,0.261601558527868,0.5023875015157735,0.0616266582411716,0.0095743321313355,0.0397702057026231,0.3472333080959112,0.3937651357526298,0.1135920984907331,1.0,0.5088198686977968,0.3588450677682036,0.145198240461858,0.9578352699591482,0.0180424646224692,0.521828325492899,0.0340618882563172,0.1079578725763962,0.8558234148328983,0.0368035844001598,0.0288834033402204,0.2384055502377614,0.0644155226671887,0.0316912782441449,0.0348476667964591,0.4879074304576475,0.0,CCCCCC(O)C=CC1C(O)CC(=O)C1CC=CCCCC(=O)O,2,2.8481533860000003,CCCCCC(O)C=CC1C(O)CC(=O)C1CC=CCCCC(=O)O
10453,0.4422697934545301,0.7107720322837505,0.0104119242265286,0.3160099104033738,0.3978239422556271,0.0235816948864559,0.0109403006683505,0.0127756549743119,0.3491453268829573,0.3897562799684683,0.038731355634728,1.0,0.4960293228111505,0.3572504149235844,0.1710030954837681,0.950065057250524,0.0,0.4107124328796795,0.0094466694204486,0.0561790697707233,0.856517880353525,0.0063445084526332,0.0123854846951463,0.0863747719086467,0.0036267719411177,0.0069812980203296,0.0348392783624303,0.4879543398933059,0.0,CCCC(=O)OCCc1ccccc1,2,1.624,CCCC(=O)OCCc1ccccc1
3767,0.4422710607303366,0.9349720388560674,0.0104119242265286,0.2631029655249894,0.3803909143763813,0.0235816948864559,0.0080288607101042,0.0060968568336358,0.3417633030374944,0.3940349329264669,0.0686389859456524,1.0,0.4720202803063509,0.360037262852183,0.1209957500234507,0.9636937383040476,0.0,0.4378079781829432,0.0094466694204486,0.0280895348853616,0.8565468290933588,0.0,0.0121452812409014,0.0297581444920154,,0.0,0.0348392952764902,0.4879543547754255,0.0,C=COC(=O)CCCCC(C)(C)C,3,1.545233829,C=COC(=O)CCCCC(C)(C)C
10997,0.4411033438192639,0.937863264565022,0.0109622122369801,0.0212426807500246,0.434649359600603,0.0335766908642588,0.1429066443491822,0.014436951364793,0.3513503809279155,0.4685167697072667,0.0394734512273189,0.8789382482717093,0.62384134242169,0.3569948166714022,0.1804487569560193,0.8269885894708863,0.006668792743928,0.4475864380465499,0.0249959591242973,0.1138594016543095,0.8541119037140774,0.01366484520812,0.0321381101963865,0.0912074114891395,0.0426752498792811,0.0052359735152472,0.174834662301677,0.488252719237533,0.0,COP(=S)(OC)Oc1cc(C(C)C)ccc1C,2,2.563199375,COP(=S)(OC)Oc1cc(C(C)C)ccc1C
3650,0.5741326049300428,0.9363783376088812,0.0343276786951443,0.1159550585156786,0.4926482491426782,0.0482206709712987,0.1356454467796728,0.0506014483055273,0.3472194035300834,0.427413982760403,0.0627637523931147,1.0,0.671023980845581,0.357249186464306,0.2223830288505283,0.8493478417419232,0.0226309608503734,0.5215574509205636,0.0402327544404733,0.0207670701090875,0.8560048611539248,0.1366419066225367,0.0441286866596341,0.1105504243091593,0.1049618921238522,0.1427529034332522,0.1745017003416519,0.487900924327063,0.1160126869299568,CC1(C)SC2C(NC(=O)Cc3ccccc3)C(=O)N2C1C(=O)O,3,1.574872366,CC1(C)SC2C(NC(=O)Cc3ccccc3)C(=O)N2C1C(=O)O
5497,0.3445403111884009,0.4913623220961189,0.0,0.2272697610492103,0.1572283478293697,0.0,0.2091793473468149,0.0113946908239465,0.352017521867157,0.2260824504397712,9.134120781371808e-05,1.0,0.6819447711684015,0.3641094209113167,0.2594898404635289,0.9816497894579314,0.0,0.7441651835246674,0.0,0.0490414341760334,0.2995182589180051,0.0,0.0110001057902603,,,0.0,0.5908965411022957,0.7966039669374265,0.0,ClCCBr,1,3.35040249,ClCCBr
7846,0.5742337464597751,0.9369410228022124,0.0657099309170806,0.2551629393645232,0.6207577323164668,0.1436631677736388,0.0085785779404223,0.1405176805990903,0.3488939503457576,0.4031075183351428,0.2270528317973029,1.0,0.5484611276316248,0.3600022453010111,0.1380715576669476,0.9633387478649904,0.0959371344944464,0.4123398099281596,0.0596181821447171,0.1632929622320866,0.8568133035181278,0.0967010374885707,0.0824058944567981,0.1878270325478555,0.5123317562228806,0.069560131763545,0.034889016572065,0.4878913441065307,0.0262371000715441,CO[C@H]1C[C@H](O[C@@H]2[C@@H](C)C(=O)O[C@H](C)[C@H](C)[C@H](O)[C@@H](C)C(=O)[C@@]3(CO3)C[C@H](C)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@H]2C)O[C@@H](C)[C@@H]1O,3,2.011,COC1CC(OC2C(C)C(=O)OC(C)C(C)C(O)C(C)C(=O)C3(CO3)CC(C)C(OC3OC(C)CC(N(C)C)C3O)C2C)OC(C)C1O
12737,0.996523315917073,0.9361520792065924,0.0284328668421781,0.2758476230856228,0.4388414257726999,0.0447678512127941,0.0660272581723102,0.015115935560684,0.3472816623239095,0.5031096057318859,0.009205005846731,1.0,0.8996585501235268,0.3573380734709656,0.3515475930629414,0.9505874784603836,0.0224437502141896,0.5251819307750927,0.025796950485803,0.0265388823119662,0.9966659314217026,0.0496144280521044,0.0545807717763347,0.0595162889840309,0.0790736641433735,0.0136599632793277,0.2040017855758902,0.413188408854485,0.2258715427703772,O=[N+]([O-])c1ccc(Cl)c2nc(C(F)(F)F)[nH]c12,0,4.380083709,O=[N+]([O-])c1ccc(Cl)c2nc(C(F)(F)F)[nH]c12
7211,0.439585489404136,0.704251748412017,0.016017735901344,0.280904652265394,0.365664597677613,0.0252681807945478,0.0070020267266686,0.0232360061678245,0.3524254227658649,0.2611730237402661,0.0856362067713114,1.0,0.4544039847809648,0.3610501702352485,0.0923510269255729,0.9686151838249972,0.0,0.6903079376026159,0.0145327849715342,0.0289035036829259,0.7113708010959306,0.0,0.0114450173108209,0.0416081845255553,,0.0,0.0347445574509291,0.4882608702940146,0.0,CCCCCCCC(O)CCO,3,1.241214092,CCCCCCCC(O)CCO
6478,0.5734047411173522,0.7598580585602883,0.0206021496862566,0.3188120928206881,0.3765256836578033,0.0,0.0123838700067487,6.257541731269304e-05,0.3545065745842304,0.3460036498068776,9.134120781371808e-05,1.0,0.5255214080838099,0.3559387058370782,0.2240884016769008,0.943704067718914,0.0,0.5767873210839253,0.0186921930281424,0.0968887118842248,0.6061445543069576,0.02732969041624,0.0118054200345383,0.1433686130812277,0.0575264994862477,0.0104719470304945,0.0174351677562907,0.5357253958245788,0.1851792593323198,Nc1cccc2c(N)cccc12,2,2.198783382,Nc1cccc2c(N)cccc12
7618,0.4394225556835238,0.710883433369589,0.008008867950672,0.2771669098504135,0.4667812190548784,0.0126340903972739,0.0095038437431056,0.0119034857091006,0.3524231790740815,0.2666110553441579,0.1364445350909003,1.0,0.3990050353235254,0.35860308732016,0.0979794389094112,0.9566681497009396,0.0,0.6224543482088424,0.0072663924857671,0.0,0.7110153256994585,0.0,0.0056581609580579,0.1461358475956571,0.0143816248715619,0.0,0.0347353309093664,0.4883121873530163,0.0,C/C(=C\CO)CCC[C@H](C)CCC[C@H](C)CCCC(C)C,3,1.773111814,CC(=CCO)CCCC(C)CCCC(C)CCCC(C)C
4555,0.5760721890515843,0.9352012652137928,0.0200676973020051,0.1133963353549835,0.3861608478980671,0.0238309007783555,0.135776043849537,0.0283840736353523,0.3490166131820186,0.4818183885195717,0.0265434907426185,1.0,0.7392339036357792,0.3622658603144696,0.2009156758472894,0.8479251525400974,0.006048062309157,0.5454355934671584,0.0363822488820243,0.0559991900119529,0.8568391635637844,0.0261477517557235,0.0382801585219591,0.0129087470659252,0.0048356959214902,0.1412399180149476,0.1745148523996633,0.4876759225598583,0.1851157345863017,CNC(=O)ON=C1CSC(C)(C)S1,0,5.042021956,CNC(=O)ON=C1CSC(C)(C)S1
11024,0.5751862999449029,0.7613546713381089,0.0139115976167382,0.2980181657789658,0.3917030890909428,0.0109284999221816,0.0660272420525392,0.0046793881286322,0.349078999532503,0.4989410443946048,0.0199652727488814,1.0,0.6997466075468884,0.3573868620913021,0.2643488901235548,0.950602930152821,0.0,0.4251131458056755,0.0126218997503636,0.0506045201291112,0.8580554984776114,0.0498346981699555,0.0257691275954694,0.1017606829483459,0.0406773778846502,0.0165119767599663,0.2040017835039521,0.4877817569241389,0.1049287943310727,CCn1c(=O)oc2ccc(Cl)cc21,2,2.165499324,CCn1c(=O)oc2ccc(Cl)cc21
4079,0.574764558013863,0.9391422225227192,0.0241057819830162,0.2424293105242474,0.5447491108611615,0.047020697610018,0.0115435121336361,0.0554643252245317,0.3491399072813126,0.4266610015499343,0.0539597144001994,1.0,0.5822561727803754,0.3568720145599739,0.2233840648728738,0.9481743854029242,0.0060587090966886,0.3791639916359586,0.0218710152475709,0.1545683747624186,0.8565964899732362,0.104052373323259,0.0401105971372311,0.3587334481710422,0.2145582765345353,0.0497997438362182,0.0348440371038956,0.4879287611351259,0.0870279744537322,COc1ccc2c3c1OC1C(OC(=O)c4cccnc4)C=CC4C(C2)N(C)CCC341,2,2.682602734,COc1ccc2c3c1OC1C(OC(=O)c4cccnc4)C=CC4C(C2)N(C)CCC341
11404,0.5740524356119485,0.7272400889194228,0.0080405392030721,0.3097085230378863,0.3008355596526705,0.0118621935246749,0.0058249132146157,0.0242192931670989,0.3491595667165492,0.3314698737299482,0.0292568759261472,1.0,0.5567766273871486,0.362025918859051,0.1300654918310143,0.9732414888636544,0.0,0.4964907636104601,0.0072951276018749,0.085352973795941,0.8556503942200485,0.0146520146520146,0.0128514858471754,0.0307023477131375,,0.0191920985605302,0.0348051149757043,0.4880208798996595,0.1657767520051825,CCN1CCCC1=O,2,1.6967115380000002,CCN1CCCC1=O
5436,0.5737692327331982,0.7147789503809177,0.0095251291593261,0.3548111367701217,0.4669529144104017,0.0,0.0111196273825268,6.257541731269304e-05,0.619135394860252,0.3259766202566753,9.134120781371808e-05,1.0,0.4877382663668489,0.3574033320033871,0.2396097904595601,0.9509424207216784,0.0,0.593750085235314,0.0086420861694294,0.0995237335974763,0.5924347445199999,0.0230495558237507,0.0137194662401137,0.201055214005571,0.024323623532864,0.0200085774776548,0.0174709696125108,0.5356424910659937,0.1291217384563841,c1ccc(Nc2ccc(Nc3ccccc3)cc2)cc1,2,2.040792555,c1ccc(Nc2ccc(Nc3ccccc3)cc2)cc1
3670,0.4413978372451537,0.9352046236742484,0.0067578534808685,0.2595309576828891,0.3403608046865115,0.0118621935246749,0.0098321406217372,0.0059087712177403,0.349121349783359,0.3150963672524839,0.0496900265284907,1.0,0.4579877125762187,0.3582972061575359,0.1424154694817049,0.955106146011817,0.0,0.5261826004655563,0.0061313553995079,0.0280895348853616,0.8556385750626208,0.0207210778369684,0.0058021792650887,0.0537025518953995,0.0072535438822354,0.0078539602728708,0.0348050337919463,0.488021209238701,0.0,CC1=CC(=O)CC(C)(C)C1,2,1.832615763,CC1=CC(=O)CC(C)(C)C1
4349,0.573147117005169,0.937643833067397,0.0176092163344484,0.0212056843427147,0.4124261175687196,0.0223844605761725,0.1429125774289119,0.0072497633910528,0.3503490718455834,0.4248316368906831,9.134120781371808e-05,0.8714671923685828,0.9219475141037514,0.3574549057310822,0.3351169284719565,0.8269966713519651,0.0065931490940592,0.4407494228476171,0.0310267416174278,0.0576425194774174,0.8537758757067139,0.0181055276248427,0.0487668316177634,0.0730229006955013,0.0479013483916122,0.0045344860777466,0.2040193947361469,0.4882567288646241,0.0711923352812027,COP(N)(=S)Oc1cc(Cl)c(Cl)cc1Cl,2,2.64138628,COP(N)(=S)Oc1cc(Cl)c(Cl)cc1Cl
4863,0.5736909046829062,0.7400298019040736,0.0287891684316791,0.2860283447336598,0.3869077636014173,0.0379022711918217,0.0109588602568645,0.0292892943894509,0.3526217872297205,0.3846885051701651,0.0090982735100735,1.0,0.6118244193791298,0.357221000200394,0.172074851789214,0.949833785147544,0.0060587090966886,0.6277918595128271,0.0261202205420161,0.0286317194552897,0.7126833201444275,0.0154168328399009,0.0236541209131412,0.110242465987109,0.0426752498792811,0.0052359735152472,0.0347545097861315,0.4882579967419147,0.0891332187431794,CNCC(O)c1ccc(O)c(O)c1,0,3.785820809,CNCC(O)c1ccc(O)c(O)c1
11599,0.5737794757508323,0.7411484710130545,0.0230408361210633,0.0952425177466623,0.5500358271548393,0.0237243870493498,0.1390729947316503,0.0120055346543455,0.3488887849209254,0.3760384690218062,0.0145387629168595,1.0,0.6127976005242298,0.357264903578069,0.2824879492877947,0.8349796577913823,0.0,0.5577759809954187,0.0390797579066467,0.0915105996953168,0.8558247918708493,0.0310816167554526,0.0391514599707466,0.3571392397267149,0.1017526925799426,0.0260545589146503,0.1753677735461657,0.4879708780533177,0.079847965028395,O=C(Nc1ccccc1SSc1ccccc1NC(=O)c1ccccc1)c1ccccc1,2,2.0311393680000003,O=C(Nc1ccccc1SSc1ccccc1NC(=O)c1ccccc1)c1ccccc1
12734,0.5815815100396107,0.7461243333718635,0.0482036461529325,0.3352548597785925,0.4819389624659089,0.0593441834973329,0.0110565483396498,0.0172333235558341,0.3468393683727258,0.4690210314850015,9.134120781371808e-05,1.0,0.6815547856828108,0.3572542675136945,0.2796216341574729,0.9500136780275792,0.0168599163552062,0.4484165960948477,0.0437348467161149,0.0530777646239325,0.9952018515671308,0.0188198835219952,0.0486438664550256,0.1850269253841299,0.0678358146596844,0.012091962873991,0.0349652897090092,0.4852840511669751,0.1056641571751765,NC(=O)Oc1ccccc1C(=O)Oc1ccc([N+](=O)[O-])cc1,2,2.082414806,NC(=O)Oc1ccccc1C(=O)Oc1ccc([N+](=O)[O-])cc1
10918,0.4415798169460954,0.7566281863823413,0.0135157069617371,0.2845919387472446,0.4507052233479396,0.0237243870493498,0.0660273982064039,0.011754967018168,0.3489242325067531,0.3816184078551263,0.0088237253238037,1.0,0.5664728110288098,0.357066215315841,0.3143782060892544,0.9491195514329208,0.0058740282821991,0.5317690467307519,0.0122627107990158,0.0706502983327036,0.8558248047559153,0.0657863994994374,0.0177983648218863,0.244031252617998,0.1399420668643643,0.0315006468754609,0.2040017853692677,0.4879716171930639,0.0,O=C1c2ccccc2C(=O)C1c1ccc(Cl)cc1,1,2.947007568,O=C1c2ccccc2C(=O)C1c1ccc(Cl)cc1
4197,0.5765183018296554,0.7676550626510847,0.025127179872919,0.3319194089052189,0.4761449976484698,0.0118621935246749,0.0107292829766918,0.0155208807078354,0.3489020735439905,0.4474465863917147,0.0103079165089854,1.0,0.6202045031983485,0.3574514682558739,0.259676544123483,0.951092999114255,0.0058633814946676,0.4698282520154354,0.0227977227420484,0.0769001705539093,0.8558596378136475,0.0339864345865935,0.0328746400468606,0.1787967463310452,0.0827443628877408,0.0148060792128705,0.0348151418706286,0.4879704980324399,0.1880856994102294,Cc1cccc2ncc(C(=O)Nc3ccccc3)c(=O)n12,1,3.048129372,Cc1cccc2ncc(C(=O)Nc3ccccc3)c(=O)n12
8328,0.4413922982586566,0.7156372859864355,0.0067578534808685,0.3083087218560774,0.3990196743541878,0.0118621935246749,0.0112560843288155,0.0064171610508044,0.3418378074249489,0.3435927888858522,0.038731355634728,1.0,0.4559417991963579,0.3570197159497517,0.180270973886816,0.9489303561898202,0.0,0.5391068273833157,0.0061313553995079,0.0,0.8546119699599616,0.0063445084526332,0.0057563447808805,0.1157223413934134,0.0072535438822354,0.0069812980203296,0.0348049617884977,0.4880212293563469,0.0,CCCCC(C=O)=Cc1ccccc1,2,1.631328446,CCCCC(C=O)=Cc1ccccc1
6375,0.4394219420875456,0.7052923481723207,0.008008867950672,0.2734047704171761,0.3846895725263383,0.0126340903972739,0.0078754607743157,0.0119034857091006,0.3526114562634537,0.2392940062689905,0.0861037541776324,1.0,0.4180255570060848,0.3602719084916481,0.1000616093512354,0.9648420090717208,0.0,0.6950060859055307,0.0072663924857671,0.0289035036829259,0.7110146241732639,0.0063445084526332,0.0056480496845048,0.0932899135945354,0.0036267719411177,0.0222143542724669,0.034735311264827,0.4883122547214739,0.0,CC(CO)CCCC1CCCCC1,2,1.82608894,CC(CO)CCCC1CCCCC1
1665,0.5761344412711071,0.766376094867973,0.0138126249529879,0.2289961538707415,0.4596403003583699,0.0,0.2091795488560877,0.0097176174564247,0.34911942586497,0.4273145058378077,0.0103079165089854,1.0,0.6306314943192556,0.3568735619989035,0.2923855266290973,0.948308168389247,0.0,0.4837282733460922,0.0125321025125267,0.0195670613903706,0.8556884987033281,0.0368830730177017,0.026073488856184,0.1972923358559163,0.0794975898013985,0.0148126545206389,0.5908965430841697,0.4880198786096761,0.1410874361808182,Cc1nc2ccccc2c(=O)n1-c1ccc(Br)cc1,1,3.2313731430000003,Cc1nc2ccccc2c(=O)n1-c1ccc(Br)cc1
8647,0.4399786672859302,0.5084062396768333,0.011662938696332,0.3109097312243788,0.2904098105702824,0.0243535917590549,0.0059158282193116,0.0252610819904528,0.3524253841525919,0.2849825900169299,0.0292568759261472,1.0,0.4834678753255075,0.3619094687176221,0.0910319000786499,0.9728201037304196,0.0,0.4963519317234133,0.0105817065067078,0.0289035036829259,0.8532390605080205,0.0,0.0121241292649403,,,0.0,0.0347571070740502,0.4882129251121992,0.0,CCCCOCCO,2,1.950313408,CCCCOCCO
10383,0.4424277214822334,0.9586255226792694,0.0239276311882657,0.2383924234731025,0.5234379925133672,0.0473060819358058,0.0110439125477584,0.0234512669090392,0.3468418118605329,0.3940680970873909,0.106069357373655,1.0,0.5006130104310734,0.357352813654213,0.1750153938700232,0.9505406856615538,0.0055595223406923,0.422463610008102,0.0217093802194644,0.0820684711735597,0.856752892935286,0.0921458102662198,0.0238311426253481,0.2973499900910314,0.1585932280605275,0.0757376624428639,0.034850040061203,0.4879005594440686,0.0,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C,2,2.267745322,CC(=O)OC1(C(C)=O)CCC2C3C=C(C)C4=CC(=O)CCC4C3CCC21C
4014,0.5959639844440521,0.9368354304510544,0.0215760406975593,0.2593790653925462,0.4995894017063362,0.0,0.0660275058735835,0.0149877504587259,0.3254032906907374,0.3503117973122344,0.0366879453882705,1.0,0.584164261605995,0.3571436586104245,0.2530469655934753,0.9495400353948904,0.0053748415262029,0.500543203291356,0.0195757978484581,0.0219728006738215,0.7337586974316817,0.0214787666855541,0.0322363441777336,0.1657693355996663,0.009937452469845,0.017615856745006,0.2040017876360746,0.5276060365930442,0.2069665938884139,N#CC(CCc1ccc(Cl)cc1)(Cn1cncn1)c1ccccc1,2,1.983337563,N#CC(CCc1ccc(Cl)cc1)(Cn1cncn1)c1ccccc1
11904,0.574045816158465,0.9591778702752514,0.0277123458500762,0.236304729064606,0.514548662499143,0.0488498756810038,0.0114650301455674,0.0523582669431992,0.3491474990028945,0.3962558366804828,0.091115537641932,1.0,0.5650213876935092,0.3568848953211271,0.1999534809310263,0.9482258439847976,0.0169930729635839,0.3976582657986075,0.0251432265943499,0.1074915891428569,0.8556649963630061,0.1248791755746134,0.0324882461499921,0.296301842401655,0.1363100773188012,0.067847814510032,0.0348111379907893,0.4880004756803765,0.056598192163527,O=C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5,2,2.3719044190000003,O=C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5
6964,0.574062037190681,0.9376418034550834,0.0184524634296007,0.014819357661052,0.4740020908215299,0.0349166173374361,0.1437416258405669,0.0363157082077425,0.3489242325067531,0.3973392399825644,0.0205244918101572,0.9065370694759162,0.709564084939443,0.3570662153158417,0.227158336742232,0.8230091644625167,0.0054260711863822,0.5210770287417266,0.0408792945528995,0.0,0.8558692872231219,0.0549442366136861,0.0454163733877665,0.1198291723554432,0.0526785284123378,0.022339848892235,0.1749161472204402,0.4879716171930648,0.065920921547274,CC(C)COP(C)(=S)SCN1C(=O)c2ccccc2C1=O,0,3.967611213,CC(C)COP(C)(=S)SCN1C(=O)c2ccccc2C1=O
12968,0.5736089900579022,0.7659828335987107,0.0447079316692729,0.2848559089008245,0.5258764172693198,0.0725742627303536,0.066027576374929,0.0407048569881164,0.3472088568761736,0.4403563024669014,0.0471790688757121,1.0,0.6529461333591381,0.3568733506411942,0.251019309676061,0.9480166500060928,0.0354761102243554,0.4164908731045534,0.0405632082757134,0.0781518704445448,0.8566877743937107,0.0371520933659733,0.0484343698478735,0.2308234162712691,0.2431916389678211,0.0154427642345117,0.204001789511203,0.48786360717474,0.0451807848905784,C[C@@H]1Cc2c(Cl)cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1,0,5.015121066,CC1Cc2c(Cl)cc(C(=O)NC(Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1
9370,0.4403935971024457,0.9378651181368812,0.00730814149132,0.0157230076827315,0.4447776568906214,0.0223844605761725,0.1437062953536236,0.0125568472078431,0.3516079169031736,0.4109157180674064,0.029998971518738,0.8912596678397482,0.753479882570903,0.3574576756910742,0.2506341652896934,0.8235005087469686,0.0056513233957859,0.4369866607172287,0.0307681255724573,0.0471401377479595,0.8537795293144418,0.0161929921688284,0.044909662290218,0.0798108023670371,0.0239506741958061,0.0052359735152472,0.2040105895966369,0.4882730396139765,0.0,CCCSP(=S)(OCC)Oc1ccc(Cl)cc1Cl,2,2.596129408,CCCSP(=S)(OCC)Oc1ccc(Cl)cc1Cl
8005,0.5771400836970362,0.5116239640979914,0.0188364773649517,0.3065212672442195,0.2904098105702824,0.0,0.0065228041646415,6.257541731269304e-05,0.3250768564545201,0.2972923060245671,0.0379892600421372,1.0,0.5477532620785761,0.3612684042976496,0.1837366804905151,0.9701381526079657,0.0,0.5002118146864856,0.017090210305131,0.0561790697707233,0.7232450865812364,0.0,0.0113226712470995,,,0.0,0.0177938183613822,0.5348319087253831,0.2664103270870908,N#CCCCCC#N,1,2.553995486,N#CCCCCC#N
5367,0.4431002158919812,0.7594333009449461,0.0670757536768344,0.3205749025938355,0.5448376343764413,0.1106192260850693,0.0123628498601752,0.049822176222269,0.3468504691688083,0.4455797364132214,9.134120781371808e-05,1.0,0.5818707814813557,0.3562870392265658,0.2918806254464638,0.9453176637870074,0.0515054569879818,0.5365647313051151,0.0608573840268672,0.0,0.8561971644144056,0.0386660576375777,0.0517661256070243,0.4317154169543045,0.2916411480129086,0.0157079205457417,0.0348896639267108,0.4878636935536029,0.0,O=C(O)C1=CC(=C(c2ccc(O)c(C(=O)O)c2)c2ccc(O)c(C(=O)O)c2)C=CC1=O,3,1.671424848,O=C(O)C1=CC(=C(c2ccc(O)c(C(=O)O)c2)c2ccc(O)c(C(=O)O)c2)C=CC1=O
8912,0.4422960431465379,0.7132324530562246,0.0140659949721886,0.3247204589433869,0.4550407974184881,0.0353011962482369,0.0111634978642218,0.013284044807376,0.3491396780554033,0.3989120137879621,0.0193148488112453,1.0,0.5207276617885366,0.3572493352508346,0.2198611227648452,0.9500555546143288,0.0,0.3750837192704425,0.0127619834413893,0.0,0.8565362638273554,0.0167050473711174,0.0188393654952648,0.1700898650077576,0.0215683802248714,0.0130272794573251,0.0348414127257611,0.4879386424480479,0.0,COc1ccc(COC(=O)Cc2ccccc2)cc1,3,1.5336890369999998,COc1ccc(COC(=O)Cc2ccccc2)cc1
166,0.575523630901033,0.9390528325466776,0.0311803479878857,0.2505646062775172,0.4256128966142165,0.0363584774466237,0.0082746536482487,0.0232548731634081,0.3489077710587184,0.4157762977288773,0.0591645062370716,1.0,0.608666668209422,0.3597894279132397,0.153913791010491,0.9623708977843136,0.0230786374556471,0.5538741720906946,0.0282897218081571,0.0,0.8558359449528552,0.0181218493140371,0.0307235709178002,0.0545247095294024,0.0387730376799495,0.0030418257338603,0.0348171743825636,0.4879709916724359,0.1548099756474008,CCCC(C)C1(CC)C(=O)N=C(O)NC1=O,1,3.270062215,CCCC(C)C1(CC)C(=O)N=C(O)NC1=O
12711,0.5740455541839193,0.9389782750900388,0.0240582751044161,0.2531537814058872,0.5700888725559976,0.0371303743192227,0.0125926254904065,0.0412223156099987,0.3472797030896588,0.405707377021184,0.0652030561689679,1.0,0.5068743309674761,0.3558743317386876,0.2031652942498232,0.9433353995072716,0.0168594102959873,0.5027187604173744,0.0218279125734092,0.0810600031700924,0.8556606532143981,0.0266590361447962,0.0246265314216412,0.308436878306574,0.0343893841300749,0.0340581687278325,0.0348402466289882,0.4879406278704766,0.0387189851974915,CC(C)(C(=O)O)c1ccc(C#CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1,2,2.138650897,CC(C)(C(=O)O)c1ccc(C#CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
9575,0.9958093265529346,0.7742649388695143,0.0260416872859716,0.2859744779684431,0.5310399035980434,0.0462209889141975,0.0117184124081901,0.0544173986890092,0.3472652249304478,0.4603331077360703,0.0279555612722805,1.0,0.6832441256972323,0.3565453938127888,0.2338132838979112,0.9466404171582312,0.028383966553963,0.4533013532405938,0.0236274492196619,0.168068149112456,0.9953504413447208,0.1094448859939328,0.0512790705178048,0.2973000591206679,0.2480981760856595,0.0903773238405147,0.0608378265580968,0.4132079116157603,0.1477752133638941,CN1CC2=C(C1)CN(c1c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c1F)C2,2,2.5644800030000003,CN1CC2=C(C1)CN(c1c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c1F)C2
12303,0.5815849689133621,0.7610954815344274,0.0501039212969377,0.2668339723631686,0.5652447761274608,0.082783186220895,0.0112109174476715,0.0629546855057687,0.3471935907160421,0.4321179118477641,0.0686389859456524,1.0,0.6010039763490198,0.3571115263237958,0.179306311404977,0.9494241045935508,0.0284849570395395,0.4138500597697099,0.0454589536825847,0.18668457092222,0.9952025832440028,0.0233419171272157,0.0629552959018763,0.2769123548842677,0.221481910413388,0.0101017490821426,0.0349685061587319,0.4852822466609424,0.0719863712436474,CCCOCCOC(=O)C1=C(C)N=C(C)C(C(=O)OCCOCCC)C1c1cccc([N+](=O)[O-])c1,2,2.52366414,CCCOCCOC(=O)C1=C(C)N=C(C)C(C(=O)OCCOCCC)C1c1cccc([N+](=O)[O-])c1
8799,0.4422916288285554,0.7457812233380992,0.0184207921772006,0.3354645235236633,0.4363649875453265,0.0362157852837298,0.0111739437131634,0.0112589689847476,0.3491487886179225,0.4347181682387258,0.0103079165089854,1.0,0.5348602682304017,0.3572187597015693,0.2457421634448269,0.9498709543662796,0.0059250464290919,0.4481892382865964,0.0167130619062157,0.0,0.8566166304359645,0.0240619564130122,0.0185181095499381,0.1698205680246502,0.0517037519942984,0.012091962873991,0.0348409452016237,0.4879419959606265,0.0,Cc1ccc(OC(=O)c2ccccc2O)cc1,2,2.244461726,Cc1ccc(OC(=O)c2ccccc2O)cc1
6197,0.442268986304321,0.7078244358229863,0.0104119242265286,0.3161449518494426,0.3138858754230305,0.0235816948864559,0.0059691056938996,0.0127756549743119,0.3491255239598264,0.3894661912576378,0.0489479309358998,1.0,0.4928210976876827,0.3618629837814224,0.1117964503739083,0.9724216672036416,0.0,0.4102340146370143,0.0094466694204486,0.0280895348853616,0.8565171842040735,0.0,0.0122074092251449,0.0277427029091172,,0.0,0.0348392532334162,0.4879544108531124,0.0,CCCOC(=O)CCC,3,1.114524192,CCCOC(=O)CCC
10429,0.5752259285967358,0.7525660375782889,0.0644985055127773,0.1140739496550886,0.5204025513616742,0.0727169548932475,0.1358801162273579,0.0617452443570776,0.3468392368119498,0.4418738800247337,0.0264106974155358,1.0,0.7816800668608589,0.358444317394184,0.2711014037118702,0.8451084562788572,0.0412811437807931,0.5291734086945374,0.0777500404087569,0.0487038047960944,0.8561885910189624,0.0988376951698503,0.0747609034577282,0.1622484246441106,0.175193185190105,0.0980915247921845,0.1745175805970027,0.487863693622527,0.1866020056671561,Nc1nc(/C(=C/CC(=O)O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=CCS[C@H]23)cs1,3,1.613242272,Nc1nc(C(=CCC(=O)O)C(=O)NC2C(=O)N3C(C(=O)O)=CCSC23)cs1
5120,0.5897511585608946,0.74133757650066,0.0378629822443041,0.1126804137606015,0.4599576229610085,0.0118621935246749,0.1358733942360439,0.0352819470550353,0.3491537215408029,0.3882428407341314,0.0470873972207573,1.0,0.6898651592446203,0.3604170941414363,0.2005094395246787,0.8450734154025735,0.0,0.524516027918934,0.0444963272929724,0.104489174552847,0.8556561315007823,0.0509557365949921,0.052130442791641,0.1203184219148781,0.0458388997828676,0.0505664175587231,0.1745125520592889,0.4880202848108766,0.3899049477822143,NN=CNc1nc2c(s1)CN(C(=O)NC1CC1)CC2,2,2.544621417,NN=CNc1nc2c(s1)CN(C(=O)NC1CC1)CC2
9928,0.5823540163608081,0.757594944178525,0.0823808863991765,0.2823887923869234,0.5476753188458745,0.0840243711459212,0.0111708219845088,0.026192548400677,0.3468503788019725,0.5533979104470185,0.038731355634728,1.0,0.7221012793155538,0.3571504380520077,0.2652901541530207,0.9496088114527488,0.0655256219312179,0.4794614842196456,0.0747436288859754,0.0774165134533735,0.9956748473160136,0.0230495558237507,0.091946289244185,0.1917832464872501,0.1483323303870743,0.0097704595929938,0.0350298101100755,0.4852275336261704,0.1582703501879457,CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(=O)Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],1,3.620093622,CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(=O)Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
9215,0.5762562596160146,0.9361487325956158,0.0694392208871909,0.1139043134633184,0.5946022977619823,0.0828564840759424,0.1359262671604927,0.0762871780369246,0.3488829316573255,0.467038028999142,0.057802518911642,1.0,0.7390965321072845,0.3579445162064252,0.239391859947477,0.845014505446701,0.047025346935975,0.4446107128902818,0.0923762145076416,0.0700401390355256,0.8571798026041916,0.1109046635659722,0.1032471309431085,0.2017431240527853,0.2414166086423189,0.1227235331139059,0.1745276950729759,0.4876904827265326,0.1836412880116258,CON=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C=Cc3scnc3C)CSC12)c1csc(N)n1,3,2.085336058,CON=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C=Cc3scnc3C)CSC12)c1csc(N)n1
10579,0.4413980488108182,0.7303277545696426,0.0067578534808685,0.3029943245729958,0.3716291027581967,0.0118621935246749,0.0096429161989036,0.0059087712177403,0.3491549421933271,0.3113672987772968,0.0766292744690516,1.0,0.4428655862089076,0.3584677494568425,0.1328862608143502,0.9559247780217862,0.0,0.5257888245983566,0.0061313553995079,0.0280895348853616,0.8556416517802086,0.0125062767852494,0.0058727250826974,0.0920225762904007,0.0145070877644708,0.0136034582332398,0.034805039453693,0.4880211917487945,0.0,CCCC/C=C1\CCCCC1=O,2,1.5219999999999998,CCCCC=C1CCCCC1=O
11054,0.5748645250878675,0.9378817804913524,0.0233140006730141,0.0242829818546896,0.4393790893855382,0.0351207343328839,0.1391549279664408,0.024697681564945,0.3513572458146679,0.451988238344854,0.0861037541776324,0.8603540278612687,0.6219789853936838,0.3610498444104039,0.132584922865451,0.8417352610903431,0.0066715834648809,0.5451191883996651,0.0337637614266984,0.0591931720508128,0.8541550614294495,0.0,0.0377093265557071,0.0274336764861999,,0.0,0.1745780073900933,0.4881193406336924,0.0683450842947766,CCCCCCCCC/C(O)=N/P(=O)(OC)SC,1,3.373478425,CCCCCCCCCC(O)=NP(=O)(OC)SC
8519,0.5749795644738425,0.7320640882183609,0.0402620796136107,0.3473494301897713,0.4559266904665601,0.0244962839219488,0.0111592897193966,0.0171581097268029,0.3473369232745706,0.3726582663103935,9.134120781371808e-05,1.0,0.6312425093101455,0.3572226964308975,0.2403677933268513,0.950005257531384,0.0058633814946676,0.5596420668271813,0.0365295163520769,0.0735584310582511,0.8556453583449269,0.0209656213887604,0.0298650425929145,0.1998257649020925,0.0566308344546327,0.012091962873991,0.0348064516130717,0.4880120079866452,0.1809968173514358,NC(=O)c1ccc(/N=C(\O)c2ccc(N)cc2)cc1,2,1.967521097,NC(=O)c1ccc(N=C(O)c2ccc(N)cc2)cc1
215,0.5735989193427111,0.7403230781975587,0.0237336447673152,0.2834519704777414,0.5024257988999155,0.047792594482617,0.0112081570408176,0.0456802626499317,0.3524439428432678,0.3814162367456586,0.0287893285198262,1.0,0.5515684781732291,0.3572187485993571,0.1736375101503781,0.949876177277132,0.0060587090966886,0.3761199877978032,0.0215333776333039,0.0286317194552897,0.8539609956156397,0.0251952936905159,0.0318520251798538,0.2008412507415536,0.0412099711381662,0.0112819549522427,0.0347818043063129,0.488169328730521,0.0501536898038805,COc1ccc(CCNCC(O)COc2cccc(C)c2)cc1OC,1,2.8756135360000004,COc1ccc(CCNCC(O)COc2cccc(C)c2)cc1OC
5378,0.5749437383279419,0.7319364527259474,0.0300718541538826,0.2786821471238365,0.4712610515214475,0.0480779788084048,0.0109698087851936,0.0301914935009708,0.3472446304625129,0.4383052718936102,0.0489479309358998,1.0,0.5774603096631387,0.3572339530960416,0.1811335508487068,0.9499555743867316,0.0059250464290919,0.3750794930694665,0.0272839927443831,0.0539789362881981,0.8558616752435059,0.0103605389184842,0.0301651697137401,0.1731822298274851,0.0673610030641441,0.0060459814369954,0.0348458956612926,0.4879089066514481,0.0597935985678644,CCC(CC)C(=O)N=C(Cc1ccc(OC)cc1)C(=O)O,2,1.862350559,CCC(CC)C(=O)N=C(Cc1ccc(OC)cc1)C(=O)O
6682,0.5769658691089241,0.7281536451874429,0.0198301629090045,0.3215505438558034,0.3332721828183382,0.0235816948864559,0.0091136424571487,0.0127756549743119,0.325249084143755,0.4121400663513865,0.0197823962175663,1.0,0.6261547830535111,0.3588629537722184,0.1902499676248324,0.95784298836824,0.0059250464290919,0.4155903151557957,0.0179917745730141,0.0243809785274503,0.8565236091409155,0.0,0.0178824294615098,0.0230484430189493,0.0145070877644708,0.0,0.0348392665313423,0.4879543175109846,0.1065928529198771,C=C(C)C(=O)OCCC#N,3,1.27821401,C=C(C)C(=O)OCCC#N
6987,0.5747606170833264,0.9356464140616302,0.0215997941368593,0.2634105306507328,0.5012934720473781,0.0353011962482369,0.0103400000409868,0.0549559353914677,0.3491556481627927,0.3445098739385303,0.0764362752490004,1.0,0.5571819806039868,0.3579439228331682,0.1607780760988357,0.953393265597846,0.0,0.5123650457306766,0.019597349185539,0.2421214820408849,0.8556913834994277,0.0820295559247503,0.0336778239115471,0.1777877302977369,0.1206974001869901,0.0526684178666366,0.0348118503653436,0.4879970418663907,0.1115473889204351,CCc1c(C)[nH]c2c1C(=O)C(CN1CCC3(CC1)OCCO3)CC2,1,3.141507257,CCc1c(C)[nH]c2c1C(=O)C(CN1CCC3(CC1)OCCO3)CC2
2668,0.5740448961649041,0.9363676408376044,0.0190027514400522,0.2688148062383413,0.4724527682353625,0.047020697610018,0.0106889761369777,0.0565965042043514,0.3491106062006288,0.4383885110168721,0.0287893285198262,1.0,0.5683439865699961,0.3574630758699556,0.1664386558457019,0.9510656155726506,0.0055595223406923,0.3954529407000609,0.0172410696646971,0.0858951583658691,0.8565789925249494,0.0126890169052664,0.0330288290419572,0.0699781678663484,0.0048356959214902,0.0169158592662294,0.034844072753222,0.4879282994597218,0.0654448075994539,CC(C)(Oc1ccccc1)C(=O)OCCN1CCOCC1,3,1.568680157,CC(C)(Oc1ccccc1)C(=O)OCCN1CCOCC1
10418,0.576557423924865,0.9366240203057956,0.0785367881391159,0.253701732863591,0.6509030227906332,0.1330009476102445,0.0127950983896539,0.0857687318236655,0.3471133147736254,0.4532475110634236,0.1366076330233378,1.0,0.5920873190531228,0.3557248006867047,0.1981019823001827,0.942621935926994,0.0767108288216462,0.4122059132198333,0.0712559041683877,0.294633414730738,0.8568351200464358,0.1222130409700297,0.0889323191455925,0.4064021433770748,0.7375693642394329,0.0388511409255852,0.0348833695618059,0.4878904953618668,0.0708334005945014,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,2,2.59433232,COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C
9838,0.5740527838665643,0.7272629901463074,0.0080405392030721,0.1184837231072549,0.4530889886521875,0.0118621935246749,0.1356452104673298,0.0235440542921725,0.3491350347173453,0.3620383950353315,0.0669112455575927,1.0,0.5324357882742929,0.3572763827100585,0.1572323696325104,0.8493839181497188,0.0,0.5090082699060541,0.0163826080709757,0.0824307759847173,0.8556498935867979,0.0063445084526332,0.0198466430424045,0.0964291898790621,0.0048356959214902,0.0069812980203296,0.1745016981227578,0.488020814696553,0.0720033190420608,CCCCN(CCCC)C(=O)SCc1ccccc1,3,1.698114533,CCCCN(CCCC)C(=O)SCc1ccccc1
4112,0.5956325437100942,0.7544122005348621,0.0217660682119598,0.2979792846176711,0.4272037898737097,0.0235816948864559,0.0660273016990268,0.0230840173044056,0.3491313557920709,0.4052017871099967,0.0197823962175663,1.0,0.6967305887068466,0.3568253000062388,0.2442502858839472,0.948007113469748,0.0,0.4103313436953926,0.0197482085451051,0.0455362232165648,0.8565187189512595,0.0374905603607981,0.0317439631792295,0.1315157996863941,0.0628104440521866,0.0165625603475369,0.2040017846741276,0.4879541833527715,0.160488987219655,CCOC(=O)Cc1[nH]nc2ccc(Cl)cc12,2,1.696563874,CCOC(=O)Cc1[nH]nc2ccc(Cl)cc12
1103,0.5746749022064426,0.9352013988753108,0.0104119242265286,0.259395566411562,0.4330264975829304,0.0346731887198399,0.0109096509747737,0.0381722524981064,0.3417114017684685,0.4155126907822584,0.0097486974477096,1.0,0.5372170670657707,0.3572734931253995,0.1630099932856102,0.9501845046997334,0.0,0.4211220815472505,0.0094466694204486,0.0509198608394165,0.8565201823665985,0.0063445084526332,0.0195959561566745,0.0741274053874047,0.0024178479607451,0.0069812980203296,0.034839300243746,0.4879542206471428,0.081434073424699,C=CC(=O)OCC[N+](C)(C)Cc1ccccc1,2,1.930316915,C=CC(=O)OCC[N+](C)(C)Cc1ccccc1
12031,0.5732469732027872,0.7395709601826661,0.0103010748431283,0.2288636961925441,0.3209050782801613,0.0,0.2091794904176181,6.257541731269304e-05,0.3543451502614699,0.3138101772399253,0.0103079165089854,1.0,0.5922119302685604,0.357204611898011,0.2368150133297227,0.9494970898974984,0.0,0.6046724793528357,0.0093460965140712,0.0444479947897397,0.5932915069053263,0.0179449798006093,0.0116059867233491,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.5908965417786934,0.5357765728323252,0.1214835784711333,Cc1ccc(N)cc1Br,1,3.014361838,Cc1ccc(N)cc1Br
1909,0.5742499664297107,0.7528058783118484,0.0239395079079158,0.3061015473380972,0.541997737923691,0.058740198971799,0.0110892908777786,0.0723704460554103,0.3491174749012879,0.4386636821338646,0.0190403006249754,1.0,0.5747504428164326,0.3572333537058263,0.1780331205424469,0.9498486419004956,0.0059250464290919,0.3766553335387146,0.0217201558880048,0.1394078112205279,0.8565867754890255,0.0277705316732275,0.0463767223859132,0.1797673584382177,0.0603777261051208,0.0223985506846682,0.0348471268166774,0.4879210419028522,0.0902199403847233,COc1cc(C(=O)OCCCCN2CCN(c3ccccc3)CC2)cc(OC)c1OC,2,2.234040209,COc1cc(C(=O)OCCCCN2CCN(c3ccccc3)CC2)cc(OC)c1OC
9970,0.5766555213786739,0.7555859234064275,0.0423405055523664,0.2789213982780103,0.5397065881184034,0.0462296961704186,0.0113100719968087,0.0619021204559028,0.3491047201825165,0.4168392889244586,0.0279555612722805,1.0,0.63787571563947,0.3568686663636081,0.2038675760702512,0.9483044065423972,0.0,0.3763017853967546,0.0384152583466532,0.1646291826758684,0.8558473876205994,0.0478061570484264,0.0595064042370518,0.2293219735773321,0.1245628390927531,0.0255799234475997,0.0348246687027486,0.4879629294960522,0.2154924074991605,COc1cc2nc(N3CCC(N(C)C(=O)c4ccco4)CC3)nc(N)c2cc1OC,2,2.614329733,COc1cc2nc(N3CCC(N(C)C(=O)c4ccco4)CC3)nc(N)c2cc1OC
6553,0.5753019574884568,0.7293676936448821,0.0166867911082958,0.2805831018120874,0.4029258587928194,0.0,0.0660259141589948,0.0244404039406491,0.3545089469983365,0.3330732316485104,0.0279555612722805,1.0,0.6030173247586706,0.3586778524843484,0.1911135237490501,0.9572053682296134,0.0,0.4873008254133266,0.0151398142993121,0.0836950248833439,0.7176353238583955,0.0231113592555256,0.0258325320951948,0.1051296181680381,0.011975337097903,0.0187327883335702,0.2040017838509819,0.5353573747279098,0.2685129239399669,NC1CCN(c2cccc(Cl)n2)CC1,1,3.0469590510000004,NC1CCN(c2cccc(Cl)n2)CC1
11397,0.5751404289818527,0.7081892430821497,0.023302123953364,0.2677962689117653,0.4564334360252867,0.0237243870493498,0.0081941870492239,0.0245700281684067,0.3411460880175352,0.3593092863333675,0.1031921798796517,1.0,0.5602761070649227,0.3600248856015577,0.1621545941509102,0.9636568847065848,0.0,0.5535822221375983,0.0211418616763348,0.0,0.855874852824538,0.0207210778369684,0.024487400691387,0.1982620245150264,0.0222338363809502,0.036275888621973,0.0348152290931298,0.4879687195438849,0.1293308698677191,O=C=NC1CCC(CC2CCC(N=C=O)CC2)CC1,3,1.532903223,O=C=NC1CCC(CC2CCC(N=C=O)CC2)CC1
11942,0.9965239560840512,0.9424845742655484,0.0433777390684692,0.0311789323248956,0.5055937379511218,0.0742401026295239,0.1359686277315441,0.0526652555237533,0.3454189541224891,0.453485027107996,0.032750564734397,1.0,0.9331580360957582,0.3574434496639987,0.2670878275635909,0.8462977355952414,0.0427178997330307,0.5390277605004047,0.0544638206928754,0.0559991900119529,0.9966175374909184,0.0309080689853293,0.0861995529652741,0.0965633610463138,0.0628104440521866,0.0131380684921482,0.204001795769235,0.4131880791222323,0.1473935653136068,CN1C(CSCC(F)(F)F)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O,0,4.643344089,CN1C(CSCC(F)(F)F)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O
152,0.5771281281600349,0.9374222563225094,0.0736633741760525,0.0312695162526105,0.4929891657324365,0.0836879647390972,0.1357456333763931,0.0652016766478398,0.3493836153846484,0.5313213479446317,0.0363019469481683,0.7841549516446249,0.7895435415784913,0.3599100197074977,0.2201173784706206,0.8696085456308159,0.0386804445823966,0.5026416202203012,0.070357931790018,0.0,0.8542370476692934,0.0782781376696353,0.0827375798737039,0.0850178556683512,0.1196864569740547,0.0329480550120589,0.1650846316273017,0.4880338784117586,0.2765781658887807,Nc1ncnc2c1ncn2C1OC(COP(=O)(O)O)C(O)C1O,3,1.540566309,Nc1ncnc2c1ncn2C1OC(COP(=O)(O)O)C(O)C1O
7699,0.442253514032396,0.706961265137677,0.0147667214315406,0.2985412269074084,0.4170058132018516,0.0244962839219488,0.0072402235187868,0.0112589689847476,0.3473345118891201,0.393274590061323,0.124001673011956,1.0,0.4455320945244301,0.3609476166096984,0.103669916082806,0.9681385614244064,0.0059250464290919,0.5803213900441475,0.013397747885275,0.0280895348853616,0.8556539492643119,0.0,0.0112373225936458,0.0292889581640469,,0.0,0.0348385684172229,0.4879529578231364,0.0,CCCCCCCCCCCCCC(=O)O,3,1.358650462,CCCCCCCCCCCCCC(=O)O
12677,0.5751608695825261,0.7083082235193267,0.0097864169916269,0.0807500868603122,0.3682871897693044,0.0,0.1412317420772059,0.021362195477406,0.3488691708460031,0.3313104129045835,9.134120781371808e-05,1.0,0.7179401516282651,0.3634693634696773,0.5115223146961778,0.826067520565713,0.0,0.5495914540441609,0.0682818196512274,0.054374735829492,0.714987570566768,0.0,0.051310798617526,0.0210798956867775,0.0029014175528941,0.0,0.1759133781646411,0.5353152598450591,0.2070244422335981,S=C1N=CC=NC(=S)SSSS1,3,1.501179704,S=C1N=CC=NC(=S)SSSS1
1525,0.4422533083997741,0.7069594929156353,0.0147667214315406,0.2898992725046961,0.3649795391234136,0.0244962839219488,0.0660244278394287,0.0172029765039333,0.34733604903543,0.3932255818592046,0.0664126991678798,1.0,0.5491201446503857,0.3611290174662266,0.1358372106707976,0.9689821855720518,0.0059250464290919,0.5803261117171965,0.013397747885275,0.0538131216151038,0.855653762449766,0.0,0.0169066258769657,0.0274336764861999,,0.0,0.2040017820862886,0.4879530183343534,0.0,O=C(O)CCCCCCCCCl,2,1.807728907,O=C(O)CCCCCCCCCl
8871,0.4428059486108466,0.7500990321120209,0.0354401314356974,0.3108964572962805,0.545602167376428,0.094041395220036,0.0111630877808364,0.0789191196567202,0.3488873103858653,0.4373746614296796,0.0584224106444807,1.0,0.5321366227285177,0.3570628345681356,0.1509940244690624,0.9490914882762126,0.0118500928581839,0.4167722221038124,0.03215459492466,0.0578070073658518,0.8569666140952639,0.0084593446035109,0.0515826216013856,0.1708031299665558,0.0575264994862477,0.0060459814369954,0.0348737721302786,0.4878635221492368,0.0,CCCCOCCOCCOC(=O)c1ccccc1C(=O)OCCOCCOCCCC,3,1.670819482,CCCCOCCOCCOC(=O)c1ccccc1C(=O)OCCOCCOCCCC
2345,0.4426077382803377,0.935201914463846,0.0208238484530572,0.2602489188968751,0.6030673796315201,0.0471633897729119,0.0093560512958374,0.0254887345313112,0.3488704733455968,0.394486667494147,0.3062430742527653,1.0,0.43374047602953,0.3591371986836408,0.1129907857044932,0.9592939945746712,0.0,0.4107318191467898,0.0188933388408972,0.0798683376910345,0.8568365232839826,0.0,0.0248202636031254,0.0977119323034092,0.0024178479607451,0.0,0.0348580183408697,0.4878635337449282,0.0,CCCCCCCC/C=C/CCCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCCC/C=C/CCCCCCCC,2,2.479222149,CCCCCCCCC=CCCCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCCCC=CCCCCCCCC
11430,0.4399151520648148,0.7058326074674958,0.00365407074566,0.2944268960066264,0.2680811909648863,0.011719501361781,0.0056544224503907,0.0124033920325368,0.3524415397288256,0.2391863255683442,0.0589715070170204,1.0,0.4346989114008482,0.3622055100783913,0.0815295998548638,0.9740465176669332,0.0,0.4927070414763634,0.0033153140209407,0.0,0.8534761549721296,0.0,0.006245394785309,,0.0072535438822354,0.0,0.034752597114325,0.488240467005303,0.0,CC(C)OC(C)C,3,1.081469737,CC(C)OC(C)C
8270,0.4426311890165755,0.9352019724560904,0.0208238484530572,0.2567042741000028,0.4529253470724074,0.0471633897729119,0.0084909538482534,0.0249803446982472,0.3488427452412715,0.4578573361738275,0.0973369732576649,1.0,0.5050166702627515,0.3596495601418917,0.1332347011667592,0.9617899995541762,0.0059250464290919,0.4147570890792694,0.0188933388408972,0.0280895348853616,0.8568681819922361,0.0163520205682701,0.0246589021763091,0.0952485885257535,0.0305022958324329,0.0157079205457417,0.0348584475389284,0.4878617732372134,0.0,CCC(=O)OCC(=O)OC(C)C1CCCC(C)(C)C1,2,1.992466304,CCC(=O)OCC(=O)OC(C)C1CCCC(C)(C)C1
7268,0.5769649226601803,0.5141450914924587,0.0094182386824758,0.1196107327204917,0.4280113563803355,0.0,0.1356453179413241,0.0058780490671669,0.3252525294486041,0.3188521261685869,0.124001673011956,1.0,0.4625283394957269,0.3609501653878971,0.1193567596807199,0.8493713121634455,0.0,0.5289937644251876,0.0176325856216662,0.0251673370741379,0.723013923681563,0.0,0.0120739775226632,,,0.0,0.1745016974103808,0.5348788798958919,0.0628036031770991,CCCCCCCCCCCCCCSC#N,3,1.407298181,CCCCCCCCCCCCCCSC#N
13006,0.5736909046829062,0.7400298019040736,0.0287891684316791,0.2860283447336598,0.3869077636014173,0.0379022711918217,0.0109588602568645,0.0292892943894509,0.3526217872297205,0.3846885051701651,0.0090982735100735,1.0,0.6118244193791298,0.357221000200394,0.172074851789214,0.949833785147544,0.0060587090966886,0.6277918595128271,0.0261202205420161,0.0286317194552897,0.7126833201444275,0.0154168328399009,0.0236541209131412,0.110242465987109,0.0426752498792811,0.0052359735152472,0.0347545097861315,0.4882579967419147,0.0891332187431794,CNC[C@H](O)c1ccc(O)c(O)c1,0,3.785820809,CNCC(O)c1ccc(O)c(O)c1
8329,0.4395605708219712,0.9363693171717076,0.00365407074566,0.0252279961656508,0.3728126378473945,0.0109504058776372,0.6409830740335278,0.0151493019710851,0.3526182398250234,0.3311086643765382,0.029629283731155,1.0,0.5203190849613053,0.3574727011685732,0.1833451067545041,0.4902336854031527,0.0082557247140177,0.4609542953906062,0.0033153140209407,0.0289035036829259,0.8531405237814428,0.0044862449501523,0.0136640901845204,0.042623743686067,,0.0069812980203296,0.1399230077071057,0.488309223467137,0.0,CCO[Si](C)(C)c1ccccc1,2,1.865116017,CCO[Si](C)(C)c1ccccc1
731,0.4394237144920843,0.7058326074674958,0.008008867950672,0.2793005150169425,0.2680811909648863,0.0126340903972739,0.0071210093876807,0.0113950958760366,0.3524415397288256,0.2384916119947193,0.0492224791221697,1.0,0.4346989114008482,0.3608187910358379,0.0815295998548637,0.967481635840528,0.0,0.68843006107738,0.0072663924857671,0.0,0.7113011477841482,0.0,0.0055715922330881,0.0258174941318504,0.0072535438822354,0.0,0.0347353292988219,0.4883123040775963,0.0,CC(C)CC(C)O,2,1.59571815,CC(C)CC(C)O
3410,0.4402578133350274,0.5084062396768333,0.0153170094419921,0.3216408417929183,0.2904098105702824,0.0360730931208359,0.0036870176280793,0.0391270681048691,0.3524253841525919,0.2917799693324557,9.134120781371808e-05,1.0,0.527133252593837,0.363995586174007,0.1004486864036829,0.9826479929672366,0.0,0.4904011726636507,0.0138970205276485,0.0311036371654511,0.8533983520485183,0.0,0.0182675993956602,,,0.0,0.0347704826036913,0.4881783925824597,0.0,COCCOCCO,3,1.239359487,COCCOCCO
12849,0.4424081866399187,0.76809791623605,0.0267265781191234,0.3151485637221145,0.4771862659202136,0.0354247838441305,0.0120068094879129,0.0112589689847476,0.3472879270604059,0.4459559029642927,0.0103079165089854,1.0,0.542705082663659,0.3564388129177828,0.2764531095541492,0.9458161498824432,0.0059250464290919,0.3749705137314744,0.0242488461054937,0.048677497658882,0.8560775129678777,0.0317169797829767,0.0242744260975744,0.2274057565305417,0.1806189509641986,0.0149940658196352,0.0348493690322136,0.4879005706643315,0.0,Cc1c(-c2ccccc2)oc2c(C(=O)O)cccc2c1=O,2,2.228792561,Cc1c(-c2ccccc2)oc2c(C(=O)O)cccc2c1=O
9491,0.3445408852597662,0.9351925835905788,0.0,0.2173145762795901,0.2707471917108931,0.0,0.2092171362454655,0.0157660190452665,0.3524658694710768,0.2600879252318107,0.0166887353134423,1.0,0.6583267817980005,0.3615041301086161,0.2597715379905436,0.969000329205162,0.0,0.7156023904649542,0.0,0.0679590146572742,0.5707946152555031,0.0,0.0167286945266552,,,0.0,0.5909052756957499,0.7925220609917087,0.0,CC(Br)(CCl)CBr,2,2.506472075,CC(Br)(CCl)CBr
10366,0.5740463116808419,0.9598476629596028,0.0246085631148676,0.2308256219199786,0.5684557254986643,0.0487071835181099,0.0115868626735403,0.0593612775910597,0.3524440407215332,0.3890690169238613,0.1497211552648689,1.0,0.5124084728305831,0.356861527793827,0.1620872212080326,0.9481189886004197,0.0111190446813847,0.3921132380756531,0.0223271852157827,0.1837736286664053,0.853859398468815,0.1450356857050422,0.0327860600233495,0.3252107215179483,0.1302517623369239,0.0853677233558068,0.0347770477322196,0.4881779081845619,0.0418911190445578,COC12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5,2,2.6699209390000003,COC12CCC3(CC1C(C)(O)C(C)(C)C)C1Cc4ccc(O)c5c4C3(CCN1CC1CC1)C2O5
1272,0.5815759246450665,0.9378629767864072,0.0280409350937271,0.0212428106240486,0.4344431241254303,0.0457574845886798,0.1429066111264615,0.0194138528525794,0.3472894493090044,0.4689699970122923,0.0103079165089854,0.872007946751793,0.7756424154314542,0.3571946820104169,0.2310070791058948,0.8269886067782762,0.0115556003608853,0.4478637742760051,0.0404913704854438,0.1647370327957167,0.9952013465242192,0.01366484520812,0.0501738564963692,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.1748346626756962,0.4852853643384495,0.0740584453048208,COP(=S)(OC)Oc1ccc([N+](=O)[O-])c(C)c1,1,2.759805719,COP(=S)(OC)Oc1ccc([N+](=O)[O-])c(C)c1
4336,0.9965236139956264,0.9361520559424368,0.0277004691304261,0.2754051715144416,0.4825067525431765,0.0570833414103219,0.0111590382555263,0.0112589689847476,0.3418082741222387,0.4651456574127103,0.009205005846731,1.0,0.757216599286811,0.357222931278732,0.2867889092580308,0.9499916792844506,0.0175777531536891,0.5807851191866207,0.0251324509258095,0.0,0.9966183347895368,0.0163520205682701,0.0478020465611206,0.1728570212230493,0.056942298091203,0.012091962873991,0.060876344215065,0.41318826327375,0.1176240615089412,O=NN(c1cccc(C(F)(F)F)c1)c1ccccc1C(=O)O,2,2.537442683,O=NN(c1cccc(C(F)(F)F)c1)c1ccccc1C(=O)O
5802,0.6090071030724931,0.7395784488080728,0.0253013717611195,0.308927671634269,0.4219583912421818,0.0118621935246749,0.0058220543695328,0.0446465048853222,0.3491293081107919,0.3318422201141561,0.0593473827683866,1.0,0.6010617948757927,0.3619761437608748,0.1411176794076626,0.9730943576320922,0.0,0.4956391786316361,0.0229557658806414,0.1139846932512307,0.8556515860447128,0.0125062767852494,0.0398956960622001,0.0463257260876161,0.0029014175528941,0.0074312178552165,0.0348051481534407,0.4880206734437099,0.4007165830903691,CCN(CC)C(=O)CCCn1nnnc1C,1,2.653783477,CCN(CC)C(=O)CCCn1nnnc1C
5745,0.5760817826546762,0.7287928355920023,0.0394465448643084,0.3221289548622407,0.4536745668266612,0.0588828911346929,0.0076116445696935,0.0493683775035056,0.3485111143906588,0.5000826994822897,0.0103079165089854,1.0,0.6871264269284074,0.3601465141133217,0.193333883875004,0.9645975721713675,0.0117884279237596,0.4008393216598169,0.0357895871123003,0.0576425194774174,0.8567256940747618,0.0103605389184842,0.0511035226635688,0.0748442830293313,0.0349164124699611,0.0036275888621972,0.0348515572986703,0.487900547270694,0.2004918862266111,CCOC(=O)C(=O)Nc1cc(OCCOC)ncn1,2,2.22604702,CCOC(=O)C(=O)Nc1cc(OCCOC)ncn1
6827,0.5751894009168479,0.7729188888474066,0.0067143055088184,0.2760924486860632,0.489341611137841,0.0,0.0119120243532437,0.0112953844715016,0.6513577909554804,0.3394102786959986,0.1031921798796517,1.0,0.4662245766021149,0.3564894226731703,0.173784253710612,0.9463673630463786,0.0,0.4453094133516945,0.0060918446148596,0.1563022248114045,0.7172458371552977,0.0793086325562802,0.0145380144496001,0.3477475046949146,0.1284971402685741,0.0647230764010714,0.0176131631356874,0.5353100388282098,0.1243868759232455,c1cc2c(cc1C1CCCCC1)c1c3n2CCNC3CCC1,2,1.981578548,c1cc2c(cc1C1CCCCC1)c1c3n2CCNC3CCC1
2889,0.3445565054905013,0.7161038182558882,0.0,0.1188749733317112,0.402108096538469,0.0,0.1356457283872885,6.257541731269304e-05,0.3548201656354139,0.3160416786544428,0.0145387629168595,1.0,0.5505208826029978,0.3574689467013092,0.3022684253753746,0.8492519872352579,0.0,0.6078664200581483,0.0090874804691007,0.0648059027102562,0.5782682151242452,0.0188507852378826,0.0126851786139753,0.1301863014135157,0.017271424783737,0.0130272794573251,0.2040017859456858,0.7861024758420818,0.0,Clc1cccc(Sc2ccccc2)c1,2,2.221961573,Clc1cccc(Sc2ccccc2)c1
309,0.5744074310715772,0.7282024783608565,0.002565371444407,0.1186792029029131,0.351862354550561,0.0,0.136120005108189,0.0472017375581406,0.3489041882631087,0.3095775868908583,9.134120781371808e-05,1.0,0.6566613506635162,0.3668465163757414,0.2010472708323987,0.8423668523459465,0.0,0.4804367824878686,0.0344677717713402,0.1233274117512597,0.7129093747905672,0.0,0.0309997748333763,,0.0072535438822354,0.0,0.1745384190376677,0.5354932633043263,0.2242484977469287,CN(C)C(=S)SC(=S)N(C)C,2,2.440327986,CN(C)C(=S)SC(=S)N(C)C
12111,0.5731504977459825,0.9376366425000876,0.0207129990696569,0.0243937174567753,0.2946231170265869,0.02248664393561,0.1391589203950924,0.0130652370409071,0.3503790058383729,0.4153069901409566,0.0103079165089854,0.87390590809628,0.7595453574340922,0.3637467160089669,0.1500040898307627,0.8417175813925136,0.0066715834648809,0.5409557849643473,0.031403890016343,0.0,0.854155029623225,0.0,0.0306308855790856,,,0.0,0.1745780111893846,0.4881489378781735,0.1320989554723939,CCOP(N)(=O)SC,0,4.491806968,CCOP(N)(=O)SC
8523,0.4413999582347681,0.7120843294026994,0.0067578534808685,0.3121309103428066,0.4906508152066001,0.0118621935246749,0.0102853525619797,0.0059087712177403,0.3472524772339619,0.2904615036814702,0.1371866306834912,1.0,0.4129191349188364,0.3582516214789338,0.1284984471373819,0.9549623836033088,0.0,0.5191568803966295,0.0061313553995079,0.0280895348853616,0.8556374819558377,0.0,0.0056163961565392,0.1733054196541337,0.020586428030542,0.0,0.0348050834059979,0.4880210798047484,0.0,CC(=O)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C,3,1.5192016169999998,CC(=O)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
12698,0.5747206498618971,0.9379612928782404,0.0208436429858073,0.2573292450948378,0.4568609599815406,0.0237243870493498,0.0087129583132465,0.0549920072597544,0.348916313167711,0.3755221207574353,0.0394734512273189,1.0,0.5787489020933179,0.3593270290594704,0.1492911427210777,0.9601104510030736,0.0053748415262029,0.5179112412844573,0.0189112982884646,0.1416501744010624,0.8558339715338381,0.0237763429564489,0.0331836458628575,0.0731501029267455,0.0072535438822354,0.0162230705805885,0.0348148905707343,0.4879713054320851,0.2118419173877339,CCC1(CC)C(=O)C=CN(CN2CCNCC2)C1=O,2,2.29672575,CCC1(CC)C(=O)C=CN(CN2CCNCC2)C1=O
7398,0.5741279682067042,0.7564210799273142,0.0195609572636037,0.2797487753910505,0.440823994491879,0.0237243870493498,0.0111507231694879,0.0362983792954206,0.3489242325067527,0.3962172589832616,0.0279555612722805,1.0,0.605534278473642,0.3570662153158412,0.2144625277479775,0.949119551432923,0.0,0.5334627160535073,0.0177475260860975,0.0286317194552897,0.8558489581554726,0.0594109893309166,0.0260656549413039,0.1717067734122481,0.0823457121221682,0.0372583760433204,0.0348149902095802,0.4879716171930643,0.1563752199819594,O=C1c2ccccc2C(=O)N1C1CCCNC1,2,2.320839018,O=C1c2ccccc2C(=O)N1C1CCCNC1
1296,0.5732579786044132,0.7122305815297071,0.032375937765989,0.2835754763923869,0.4219227996156925,0.0479352866455109,0.0660272744537832,0.0309122573918007,0.3473195496666413,0.4632548078262143,0.0090982735100735,1.0,0.7009711257574566,0.3574603552787374,0.2190173965053912,0.9509041649657948,0.0121067714058457,0.3832913604714211,0.0293744724412276,0.0219728006738215,0.8565393452437092,0.0125062767852494,0.0360534616333886,0.1114880957810687,0.0191754998287492,0.0060459814369954,0.2040017847840908,0.4879305936427217,0.0660598639835241,NC(=O)OCC(O)COc1ccc(Cl)cc1,2,2.518765048,NC(=O)OCC(O)COc1ccc(Cl)cc1
9749,0.5736086459261045,0.7399916385605445,0.0447079316692729,0.285013696771056,0.4703241814414376,0.0725742627303536,0.0660691859056049,0.0412132468211805,0.3468372535866181,0.4328757276406087,0.0184810815636996,1.0,0.7479098634464544,0.3574575640005705,0.270319525607191,0.9507420138150932,0.0366416294059962,0.393397834361181,0.0405632082757134,0.0219728006738215,0.8560456058205088,0.0161929921688284,0.0535197988265002,0.1362337742967089,0.0773702405475076,0.0052359735152472,0.2040105796629094,0.4878636912692753,0.0595131894157641,O=C(O)CC(NC(=O)COc1ccc(Cl)cc1Cl)C(=O)O,2,2.526503399,O=C(O)CC(NC(=O)COc1ccc(Cl)cc1Cl)C(=O)O
3157,0.5748331199224197,0.7368669186824721,0.0391219145272075,0.3020881711603085,0.5212625422730636,0.0474487740986997,0.0068724875432513,0.0605695377900953,0.3488702457329523,0.3994199119436069,0.1137850977107842,1.0,0.5892246232787617,0.3614493984993311,0.1456782668363339,0.97052993007613,0.0,0.5342373030438454,0.0354950521721951,0.1707059475918821,0.8562012070341075,0.0103605389184842,0.0514466698115552,0.1502740634323726,0.0140462249144829,0.0,0.0348346348292594,0.4879697524991363,0.1874510988876997,O=C1CCCCCN1C(=O)NCCCCCCNC(=O)N1CCCCCC1=O,2,2.156574031,O=C1CCCCCN1C(=O)NCCCCCCNC(=O)N1CCCCCC1=O
4248,0.5761713887279891,0.7620367549637921,0.017466695698648,0.2274504881557007,0.4126868836522019,0.0235816948864559,0.2092538540834396,0.0225559808315127,0.3491211942810791,0.4731694113461077,0.0292568759261472,1.0,0.7916223952620005,0.3619095291950402,0.2944317753393128,0.9717657690462952,0.006048062309157,0.4293992815376374,0.0158474165334674,0.0,0.8565364002642807,0.0394919525275693,0.0437310562659227,0.0342767195912239,0.0456588129002588,0.0347806855668152,0.5909140104971751,0.4879538988006621,0.1729174476516776,CCCCOC(=O)n1c(Br)nc(Br)c1Br,0,3.963877938,CCCCOC(=O)n1c(Br)nc(Br)c1Br
10463,0.4422927460007531,0.938135807135164,0.0307844573328846,0.238600481257935,0.5297931124191817,0.0497644647164967,0.0098378796770869,0.0339240099021955,0.3472671227893266,0.3937151516687142,0.1434997288016574,1.0,0.4758212299714663,0.3588590895064608,0.1341610678718668,0.9579187542119224,0.0059250464290919,0.5802985888352874,0.0279305328568093,0.0280895348853616,0.8556550314444197,0.0852914230216623,0.0230972987324522,0.3278036427426536,0.1444461053961497,0.0837550211866901,0.0348419918946142,0.4879320319938894,0.0,C[C@H](CCC(=O)O)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)CC1C[C@@H]3O,2,1.931,CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C
6285,0.4409722989606106,0.7073525645038273,0.0189710801876521,0.288111388180964,0.429913139895746,0.047792594482617,0.0060026946713729,0.0374696800044039,0.352425376101448,0.3147017952030295,0.1064254545261436,1.0,0.4885905687262978,0.3619092692520198,0.1016448924517817,0.9728172122049332,0.006243389911178,0.5104841419363331,0.0172123345485892,0.0289035036829259,0.8541162601294309,0.0,0.0254906434055566,0.0682632099550349,0.0140064392381388,0.0,0.0348001794938462,0.4881101284994392,0.0,CCCCOC(CC)OC(C)COC(O)CC,2,1.930895526,CCCCOC(CC)OC(C)COC(O)CC
9071,0.5742286072586922,0.7033535022454666,0.0012826857222035,0.3185860314007874,0.238286411496581,0.0,0.0052691294108968,0.0258805895575799,0.352450652307626,0.1882539344075048,0.0197823962175663,1.0,0.4306048670854104,0.3624747663866822,0.0698810160371959,0.9756913338801112,0.0,0.5306215233030678,0.001163772202367,0.0,0.7117716224218916,0.0,0.0064980891290188,,,0.0,0.0175200214839775,0.5355401291946721,0.2038574364091508,CCCN(C)C,1,2.241377113,CCCN(C)C
6009,0.5769752078849384,0.7141007421429033,0.0245927274886676,0.3552945679729119,0.445981927268711,0.0235816948864559,0.0110561797507019,0.0062221406517245,0.325362277775107,0.4685185024417463,9.134120781371808e-05,1.0,0.613523275471339,0.3572216683768779,0.2780561240688035,0.9500272840116128,0.006048062309157,0.4624379208072974,0.0223128176577288,0.024880933399369,0.8566166585470185,0.0167050473711174,0.025099455143518,0.1537023279148017,0.0252452654658065,0.0130272794573251,0.0348394483545068,0.4879538668564525,0.1306023637074708,N#Cc1ccc(NC(=O)Oc2ccccc2)cc1,2,1.87187564,N#Cc1ccc(NC(=O)Oc2ccccc2)cc1
8715,0.5736019970739157,0.7539451875005987,0.004762564579663,0.3234160394324726,0.4394858579591048,0.0,0.0124167948222621,6.257541731269304e-05,0.6191451850057637,0.3378893342143056,9.134120781371808e-05,1.0,0.4559417991963579,0.3559565195420688,0.2527507143424077,0.9437606442140386,0.0,0.5675284162624505,0.0043210430847147,0.0733252893414815,0.6040930869557283,0.0284434671188973,0.0068977726903275,0.2123495953073986,0.0456588129002588,0.0182632529725724,0.0174600369488062,0.5356918289837405,0.0763751545486879,c1ccc(Nc2cccc3ccccc23)cc1,2,2.039548813,c1ccc(Nc2cccc3ccccc23)cc1
280,0.4395907901976308,0.936179656508636,0.016017735901344,0.2654693176758793,0.3733093791564678,0.0252681807945478,0.0111140308423658,0.0103867997195363,0.3531066564474008,0.3579105757778932,0.038731355634728,1.0,0.5049266387897957,0.357112399265119,0.1645064626618718,0.949309067960912,0.0,0.6186711464303067,0.0145327849715342,0.024338748829441,0.7123818999182389,0.0149541498338411,0.011683941712357,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.0347446350257245,0.4882607425676633,0.0,CC(C)(C)c1cc(O)ccc1O,2,2.352626916,CC(C)(C)c1cc(O)ccc1O
9619,0.5735988707507029,0.7383578486708011,0.0367980363823511,0.2595603907609685,0.3578606231679935,0.0505363615890956,0.0065253619156206,0.058624649937947,0.3526390443255743,0.3389861297928632,0.0360273987618984,1.0,0.6238756911143084,0.361331844722311,0.1274448616953726,0.9699175216007602,0.0241731714523302,0.6664150587439497,0.0333866130277832,0.0286317194552897,0.7117773051111381,0.0181055276248427,0.0298099966543932,0.0508803414741729,0.0575264994862477,0.008550308946055,0.0347636468127534,0.4882583211740594,0.1133408242195911,OCC1NCC(O)C(O)C1O,3,1.337587035,OCC1NCC(O)C(O)C1O
34,0.5761884517969438,0.755188438820794,0.0186464498505512,0.2718743150562331,0.4061083837358934,0.0237243870493498,0.0659686460067059,0.0425901608905065,0.3488937985370066,0.4322979117970275,0.018287615565054,1.0,0.8767861343593732,0.3638096579511362,0.4081699936502898,0.9827193244587874,0.0242129148341244,0.5705516256171621,0.016917799608484,0.2060802510343153,0.8558443099186,0.0972125566481107,0.0632683494326293,,0.0435212632934126,0.0518086773727311,0.2040285906579096,0.4879702471603929,0.3781685466833884,O=C1N(Cl)C2C(N1Cl)N(Cl)C(=O)N2Cl,2,2.114561335,O=C1N(Cl)C2C(N1Cl)N(Cl)C(=O)N2Cl
11952,0.5747332141755466,0.7581311500998148,0.0314218412874364,0.3143669490138884,0.3737337232376827,0.0252681807945478,0.0102050639370168,0.0154250290473288,0.3524439399782589,0.357923923035844,0.0297143006437321,1.0,0.6335518595653682,0.3578637502095294,0.1703984939280895,0.9531946689289302,0.0,0.5369872253556485,0.0285088270684793,0.1044189024327044,0.715323647911039,0.0166750357136659,0.023958727457362,0.0785568739208263,0.0575264994862477,0.0035123978125444,0.034744590686626,0.4882607991698943,0.1938386384825494,Cc1ncc(CO)c(CN)c1O,3,1.3507544,Cc1ncc(CO)c(CN)c1O
6333,0.4422697422699748,0.7079756406391494,0.0104119242265286,0.2753903393194644,0.3815680310576047,0.0235816948864559,0.0082562655221462,0.0127756549743119,0.3417120059383512,0.4122052210827251,0.0584224106444807,1.0,0.4720202803063509,0.3596653434315071,0.1209957500234507,0.961740262992364,0.0,0.4143084275299075,0.0094466694204486,0.0265811120099755,0.8565195817930584,0.0,0.0122740977924806,0.0670695096408717,0.0048356959214902,0.0,0.0348392741996347,0.4879543510653564,0.0,C=CC(=O)OCC(CC)CCCC,3,1.512659416,C=CC(=O)OCC(CC)CCCC
5106,0.4417125529340981,0.9361210828416486,0.0215245749124091,0.2533420760075395,0.4994354319356875,0.0363584774466237,0.0116299079032881,0.0169170791692798,0.3485311079280338,0.4144076675063811,0.0781134656542333,1.0,0.490905335312389,0.3567316336305857,0.1823336137788713,0.9474498196259994,0.011480731229205,0.5343207444080296,0.0195291032847829,0.0730584761863324,0.8559729272064968,0.0339776534394226,0.0178007257291897,0.2754597810993904,0.1549209659902915,0.027584790306292,0.0348192910998722,0.4879648170208791,0.0,CC(C)(C)C1CCC(CC2=C(O)c3ccccc3C(=O)C2=O)CC1,2,2.212768052,CC(C)(C)C1CCC(CC2=C(O)c3ccccc3C(=O)C2=O)CC1
4600,0.4405175682231865,0.9378578542801632,0.00730814149132,0.015720982651336,0.4221161663210585,0.0223844605761725,0.1437071328501344,0.0195771861397209,0.3513629304723774,0.3752950047378139,0.0073150520623366,0.901789731598152,0.7835708989188517,0.3574705755425159,0.2733549643962671,0.8234934188781408,0.0056513233957859,0.526122854040525,0.0398556060415581,0.0836238253491196,0.8535442146993751,0.0125062767852494,0.0445781943625782,0.0656496956522161,0.0145070877644708,0.0060459814369954,0.2040017933288261,0.4882537518818796,0.0,COP(=S)(OC)SCSc1ccccc1Cl,0,4.384120342,COP(=S)(OC)SCSc1ccccc1Cl
6376,0.4423346988974443,0.7284628201621296,0.0171697777073972,0.2918512433887974,0.4110406626172805,0.0354438884111308,0.0109509186019534,0.0119430526340635,0.3472808632553252,0.4094267131736788,0.0390059038209979,1.0,0.5348602682304017,0.3572420771676345,0.1967234947491724,0.950018094005484,0.0059250464290919,0.4174343653452851,0.0155780248199565,0.0,0.8566058252734136,0.0051802694592421,0.017975065612813,0.0994237485677927,0.0349164124699611,0.0069812980203296,0.0348439179931334,0.4879132031273704,0.0,CC(=O)CC(=O)OC(C)c1ccccc1,3,1.5779785030000002,CC(=O)CC(=O)OC(C)c1ccccc1
3573,0.5736090034364232,0.7134815510224475,0.0231833567568637,0.2879920739113734,0.4230774794104553,0.0362157852837298,0.0106956605041318,0.0240453736352291,0.3491056481900965,0.3514094742839607,0.0390059038209979,1.0,0.5810252125295093,0.357438801936781,0.170035735159356,0.950991042732645,0.0060587090966886,0.3794084512700623,0.0210341049909304,0.024880933399369,0.8556561053420301,0.0103605389184842,0.0246542131219775,0.1145397545400453,0.0252452654658065,0.0060459814369954,0.034808542812611,0.4880048942471526,0.0786992254863885,CCOc1ccc(NC(=O)CC(C)O)cc1,3,1.5037362230000002,CCOc1ccc(NC(=O)CC(C)O)cc1
2155,0.5732444510300103,0.4913623220961189,0.0183099427938003,0.3224349960695811,0.1572283478293697,0.0126340903972739,0.0035979249865184,0.01851948205197,0.352017521867157,0.2524108977414092,9.134120781371808e-05,1.0,0.581061700118108,0.3639774820908404,0.0695813340164082,0.982986810578676,0.0,0.7012195111612599,0.0166124889998383,0.0286317194552897,0.71101360367969,0.0,0.0110001057902603,,,0.0,0.034735291714878,0.488312280379069,0.2588207073773828,NCCO,2,1.550399022,NCCO
4137,0.9965239431386664,0.9412377580632222,0.0353569943981472,0.0315774069721984,0.5045040368367418,0.0655943737833695,0.1359127885759331,0.0135489019484856,0.3465253878564325,0.469958574762816,0.0164287167012539,1.0,0.9192604763467708,0.3572679462687484,0.3425650163207397,0.8463990323768319,0.0363330685697556,0.5244404703785266,0.035089168657172,0.0530777646239325,0.996667693012854,0.0256281650751929,0.0724202217337362,0.1551210072845661,0.0601980321964131,0.0104719470304945,0.2040105879941055,0.4131881309862917,0.1008971850227428,O=[N+]([O-])c1ccc(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c(Cl)c1,1,3.497658309,O=[N+]([O-])c1ccc(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c(Cl)c1
12426,0.4430075897431507,0.937863192824745,0.0348898434252459,0.0243851323315996,0.4694367158940334,0.0808422639966082,0.1391439559794356,0.0451701942955818,0.3488777804825672,0.461260565366112,0.0566946702564209,0.840031912014235,0.6509652757690666,0.36194705938576,0.1611331707422666,0.8419497024364079,0.0238083328256828,0.4099186598336338,0.0442664463641098,0.0622072743309023,0.8569535027104822,0.0,0.056848112366527,0.0641982121878369,0.0239506741958061,0.0,0.1745771122193763,0.4878635251516711,0.0,CCCOC(=O)CC(SP(=O)(OC)OC)C(=O)OCCC,1,2.9781678310000004,CCCOC(=O)CC(SP(=O)(OC)OC)C(=O)OCCC
6957,0.9965229904160872,0.9361512470695604,0.0113541439854312,0.275848146006973,0.416264764352784,0.032587057488373,0.0660854448250864,0.0101390340728975,0.353122704801059,0.5008761536004808,0.009205005846731,1.0,0.8128971106114149,0.3573593129264588,0.3763511764602128,0.9505064977696244,0.0119117249191058,0.5710607353905195,0.0103015391246565,0.0,0.996616396843912,0.0464824107998805,0.0422186645170519,0.0785322141342744,0.0668855020008918,0.0146011074366958,0.2040106030798643,0.4131886520660088,0.1710534352380516,FC(F)(F)c1nc2cc(Cl)c(Cl)cc2[nH]1,0,4.510003132,FC(F)(F)c1nc2cc(Cl)c(Cl)cc2[nH]1
1313,0.442313799115571,0.7390755656626704,0.0215245749124091,0.1140374907885273,0.4469567784636676,0.0363584774466237,0.1358735733116334,0.0171051647851753,0.3472611345241208,0.4039870840856265,0.0190403006249754,1.0,0.5991931950474877,0.3570094604224444,0.2625831679762939,0.8450325779587643,0.0117990747112911,0.5372025386007457,0.0296725992708464,0.024338748829441,0.8558280878575922,0.0200150242312738,0.0238160951273071,0.1800881720968397,0.0768358757046633,0.018871444856078,0.1745125503835078,0.4879126607751765,0.0,CC(C(=O)O)c1ccc(C(=O)c2cccs2)cc1,1,3.566692825,CC(C(=O)O)c1ccc(C(=O)c2cccs2)cc1
653,0.5760425786932528,0.7426618857026739,0.0594944476335635,0.2829375221410782,0.5134589462654365,0.0474487740986997,0.0071453167476931,0.0639170138647796,0.3472009573670538,0.3823181545664678,0.0742095216926333,1.0,0.6694499957599807,0.3607257273729856,0.1901824301531868,0.9674524894019682,0.0297178954761282,0.5094464061748969,0.0539789156085558,0.1368300263805532,0.8561743435532906,0.046225267374336,0.063075318471125,0.2072144336529098,0.1151522735176206,0.0398715360838128,0.0348344570096993,0.4879707575597599,0.287440550799986,NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1,3,1.684114942,NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1
11938,0.5815762222262879,0.9378647541315988,0.0347987885745956,0.0307407680464948,0.4444906487425835,0.0570518982362036,0.1357304810604916,0.0183970731864513,0.3472969943458048,0.57037549154968,0.0205244918101572,0.8330519221876651,0.7059099560816824,0.3574391950530466,0.203847546184221,0.8698216150567003,0.0126515040798492,0.4691111273030126,0.035096352436199,0.0530777646239325,0.9952015078948604,0.0094099417609976,0.0510603706358633,0.0705551956097089,0.0048356959214902,0.0060459814369954,0.1650821903697925,0.4852841593087267,0.070031427805784,CCOP(=O)(OCC)Oc1ccc([N+](=O)[O-])cc1,0,5.18437119,CCOP(=O)(OCC)Oc1ccc([N+](=O)[O-])cc1
7384,0.6090071777656021,0.7399026828788114,0.0301629090045329,0.1180081787733879,0.4323567885166954,0.0126340903972739,0.1356450744495363,0.0440453118192335,0.3524348799636875,0.3200439931497002,0.0576196423803269,1.0,0.6557251407434003,0.3619591414979523,0.158058085518251,0.8493956519593945,0.0,0.5361213797138642,0.0364540866722939,0.085352973795941,0.746751408590304,0.0176865462444915,0.0460825953725185,0.0522523665582967,0.0024178479607451,0.0061562224411596,0.1745016956460522,0.4883116227365833,0.3721190018876264,CC/N=C(\O)CCCSCc1nnnn1CC,2,2.7115761060000003,CCN=C(O)CCCSCc1nnnn1CC
11136,0.4422533960941242,0.7430873693311746,0.0147667214315406,0.3297323947015859,0.3902961695763217,0.0244962839219488,0.0124474518506506,0.0112589689847476,0.3473818225320235,0.4223725346750097,9.134120781371808e-05,1.0,0.5230083675082043,0.355910330611298,0.2713671153039357,0.9435035009906324,0.0059250464290919,0.567347220708359,0.013397747885275,0.0,0.8556588689988253,0.0222733964948232,0.0113736507213705,0.1578134444249896,0.0426752498792811,0.0112819549522427,0.0348385584565874,0.487953000926931,0.0,O=C(O)c1ccc2ccccc2c1,2,1.79649968,O=C(O)c1ccc2ccccc2c1
5596,0.4400404719729618,0.7043108348579347,0.00365407074566,0.2958801324982621,0.2677615743295912,0.011719501361781,0.0088252278680304,0.0134201716986649,0.3523538340054392,0.263660525515631,0.0295314241124171,1.0,0.4549299252087643,0.3591530183481986,0.1050752565993125,0.959346625067208,0.0,0.4930047444425245,0.0033153140209407,0.0311036371654511,0.8533462089743383,0.0,0.0060803883470607,0.0182557251738753,,0.0,0.0347571086490664,0.4882213674678002,0.0,CC=CC(C)OC,2,1.917913282,CC=CC(C)OC
3994,0.5815769098621784,0.9409873218874076,0.0508679902610898,0.0309084899490325,0.4905202564808611,0.0685938968690212,0.1359830817563877,0.037411352832687,0.3454788982448867,0.4486726069376276,0.0357384911880792,1.0,0.7042122201804314,0.3572039480526813,0.2563978347046942,0.844749466169675,0.0489136679571402,0.5186461298710381,0.049162191770981,0.1100854226393528,0.9952019598859289,0.0253146887523253,0.0541604227266421,0.1863271046615632,0.1298698159278837,0.0163431506514807,0.1745503908417812,0.4852831675513602,0.0550810314493264,CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c([N+](=O)[O-])c1,3,1.655554594,CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c([N+](=O)[O-])c1
11613,0.4423042473544554,0.7078018169771633,0.0104119242265286,0.2273816265000531,0.2393144360165433,0.0235816948864559,0.2091793508238312,0.0186721526948241,0.348939431101894,0.4067816386784218,9.134120781371808e-05,1.0,0.6975044420971118,0.3638915538399684,0.2205774087409535,0.9804456665602044,0.0,0.4064159594794183,0.0094466694204486,0.0,0.8565138736559343,0.0,0.0172466142091056,0.0129087470659252,,0.0,0.5908965413089207,0.4879506025896841,0.0,COC(=O)CBr,1,2.9415824130000003,COC(=O)CBr
5579,0.4411042069236066,0.9378637341729852,0.0109622122369801,0.0212425673468475,0.4452131785488127,0.0335766908642588,0.1429066796965453,0.014436951364793,0.3513490061402714,0.4685624153145385,0.0394734512273189,0.8758435599834624,0.685021235273215,0.3569923163299472,0.2026527623444541,0.8269885871956023,0.006668792743928,0.4477316229741365,0.0249959591242973,0.135832202328131,0.854112126195541,0.0160413042753415,0.0380140496519328,0.0817818570503079,0.0737783374074686,0.0045344860777466,0.2040017895452323,0.4882527034960856,0.0,COP(=S)(OC)Oc1cc(C)c(Cl)cc1C(C)C,1,2.790660874,COP(=S)(OC)Oc1cc(C)c(Cl)cc1C(C)C
8238,0.5736989185516326,0.7078382085288696,0.0115204180605316,0.381246596396046,0.2393144360165433,0.0118621935246749,0.0082322282774242,0.0131584412117625,0.3417191255461104,0.353226211507442,9.134120781371808e-05,1.0,0.6131277573541919,0.3596580690337172,0.146355983686129,0.9617586535888096,0.0,0.5554821881893695,0.0104523984842226,0.0308318529378149,0.855642746754222,0.0,0.011658556627603,0.0129087470659252,,0.0,0.0348051092804825,0.4880209003471032,0.1894812671319534,C=CC(=O)NC,1,2.252353226,C=CC(=O)NC
12411,0.5742476551608975,0.7360258671543379,0.0178823808863991,0.2705446489974445,0.5250890739700538,0.0360730931208359,0.0112073465469815,0.0753719407717952,0.3524456701032942,0.3280035242507765,0.0271121381145933,1.0,0.5430658952829596,0.3572446555880831,0.1677718271291374,0.9500299259775224,0.0060587090966886,0.4959150552535489,0.0162245649323826,0.2339975910626405,0.8535088849429049,0.0207210778369684,0.0333538747664806,0.2245022487132249,0.0376271162851974,0.0248453626272512,0.0347720883330372,0.4881716434104223,0.0995016785729293,COC(CN1CCN(CC(O)C(OC)c2ccccc2)CC1)c1ccccc1,1,2.946429677,COC(CN1CCN(CC(O)C(OC)c2ccccc2)CC1)c1ccccc1
7790,0.5740492750248991,0.959192391764432,0.0866287931273382,0.2318527685457211,0.6532663105247899,0.1692167328939745,0.0099285267598604,0.1336533260059357,0.3468283075442281,0.4305845684452231,0.253910530771645,1.0,0.5598073248932011,0.3591096050680599,0.1576332038490451,0.9590974920707176,0.1225950349371606,0.4145056204349505,0.0785977263339379,0.1938530309422653,0.8576020083635076,0.1942113228181269,0.0940761240377436,0.3641933615349003,0.434955938249635,0.1092462585755456,0.0349285311721308,0.4878631184619558,0.0252584162959401,CCC(C)C(=O)OC1C(O)C2C(CN3CC(C)CCC3C2(C)O)C2CC34OC5(O)C(OC(=O)C(C)(O)CC)CCC3(C)C5C(OC(C)=O)C(OC(C)=O)C4C21O,0,5.2010000000000005,CCC(C)C(=O)OC1C(O)C2C(CN3CC(C)CCC3C2(C)O)C2CC34OC5(O)C(OC(=O)C(C)(O)CC)CCC3(C)C5C(OC(C)=O)C(OC(C)=O)C4C21O
4270,0.6027276419716536,0.9421813113527482,0.137496783388428,0.0320144655522183,0.6281967652773511,0.1647205120236692,0.1360414068979299,0.081579219319836,0.3449565407240395,0.4743269497615884,0.0323692842114697,1.0,0.7926549478229149,0.3567825204171291,0.3059274746903078,0.8460926317489162,0.1054996596426602,0.5232561122111141,0.1367899283418041,0.0514198157113353,0.8565817999954218,0.0654062725540206,0.1472624551223172,0.3696352264201805,0.3025336541189292,0.024183925747982,0.1745798877552221,0.4878236837826534,0.1255220480373496,Nc1cc(S(=O)(=O)O)cc2c1C(=O)C(N=Nc1ccc(N=NC3C(=O)c4c(O)cc(S(=O)(=O)O)cc4C=C3S(=O)(=O)O)cc1)C(S(=O)(=O)O)=C2,3,1.886292729,Nc1cc(S(=O)(=O)O)cc2c1C(=O)C(N=Nc1ccc(N=NC3C(=O)c4c(O)cc(S(=O)(=O)O)cc4C=C3S(=O)(=O)O)cc1)C(S(=O)(=O)O)=C2
12977,0.441398230294437,0.9402347716774978,0.0067578534808685,0.2445926075810482,0.4176879051139016,0.0118621935246749,0.0105727996408561,0.0059087712177403,0.34910836908919,0.3122965674123782,0.0701231771308342,1.0,0.4353841900332044,0.3581036740887422,0.1384816469775591,0.95421045202019,0.0,0.521665212825086,0.0061313553995079,0.0539789362881981,0.8556388411974456,0.0894345564941895,0.0058898544870832,0.0676609755660857,0.0512502846513989,0.0641842925259534,0.0348050466373017,0.4880211687558567,0.0,CC1C(C)(C)C2=CCCC(=O)C2C1(C)C,2,1.852012545,CC1C(C)(C)C2=CCCC(=O)C2C1(C)C
686,0.441417658207931,0.7310631808100988,0.0067578534808685,0.2968197504783945,0.357177034134059,0.0118621935246749,0.0661078423649907,0.0053620662121454,0.347338404379873,0.3728662082777582,9.134120781371808e-05,1.0,0.6719719398590331,0.3572638526701395,0.4154288463937047,0.949822654759292,0.0052035572827264,0.5554236917641925,0.0061313553995079,0.0682843501770841,0.8556413432343506,0.0154168328399009,0.0229901605475962,0.0934203933990183,0.0426752498792811,0.0052359735152472,0.2040193590573862,0.488021206431367,0.0,O=C(Cl)c1cc(Cl)cc(Cl)c1,2,2.421278523,O=C(Cl)c1cc(Cl)cc(Cl)c1
13153,0.4429378760752851,0.9436838073352752,0.0645222589520774,0.2305341558486356,0.5700689958719362,0.1220533431210625,0.0103554531803289,0.0869846612492462,0.3488867562387296,0.4524768735276187,0.1319620602477415,1.0,0.5554299367132789,0.3580573086413813,0.169065731798522,0.9539780828878878,0.0818191317365048,0.4161385052016175,0.0585406152906736,0.0991573386462953,0.8569362042587745,0.1118718791087203,0.06153945652295,0.1614329369053195,0.2948920155920682,0.048070076373143,0.0348829366096606,0.4878617515086653,0.0,CCC(C)(O)C(=O)OC1C(=O)OC2CC3C(C)=CC(O)C(O)C3(C)C3C4(O)OCC23C1C(C)C4O,2,2.793,CCC(C)(O)C(=O)OC1C(=O)OC2CC3C(C)=CC(O)C(O)C3(C)C3C4(O)OCC23C1C(C)C4O
1037,0.4416322360391997,0.7666883175669827,0.0295334428630812,0.316423615635007,0.450838635421745,0.0489925678438977,0.0118488070172774,0.0220791913203917,0.3489041570885968,0.4089040740341665,9.134120781371808e-05,1.0,0.5531765686800466,0.356594544019517,0.307143057751836,0.9467275233939348,0.011480731229205,0.5328600179753641,0.02679549577055,0.048677497658882,0.8558251558991928,0.0387433166289769,0.0237753143055389,0.2045019555299301,0.2098470717991079,0.0139813320730521,0.0348195678039049,0.4879715014440109,0.0,O=C1c2ccccc2C(=O)c2c(O)ccc(O)c21,3,1.5846488159999998,O=C1c2ccccc2C(=O)c2c(O)ccc(O)c21
5472,0.4423377718532106,0.9369126918882102,0.0190265048793523,0.2611146316906563,0.4802366317059438,0.047020697610018,0.0660274387719372,0.0317952697302122,0.3491505997631484,0.4334105393534637,0.0659451517615588,1.0,0.56811061888259,0.3574603551937392,0.1825877141924842,0.9509041642779504,0.0055595223406923,0.3797778526473477,0.0172626210017779,0.0219728006738215,0.8565767204188208,0.0568375509407449,0.0311696313151362,0.1088400517827475,0.0063365542356283,0.0412285638369633,0.2040017870239253,0.4879284632516546,0.0,CCOC(=O)C1(CCCCCCOc2ccc(Cl)cc2)CO1,1,3.116368617,CCOC(=O)C1(CCCCCCOc2ccc(Cl)cc2)CO1
11534,0.4394275702922576,0.7148673976223818,0.008008867950672,0.3515103561401813,0.2987700250050758,0.0126340903972739,0.0109557497961603,0.0052246875684245,0.3545202965712822,0.3304916613490051,0.0103079165089854,1.0,0.4955915634770945,0.3572165134564886,0.1958539368203825,0.94985895983312,0.0,0.6111852020103616,0.0072663924857671,0.0,0.7121833653952626,0.0146520146520146,0.0058043469933129,0.0659836393778577,0.0072535438822354,0.0060459814369954,0.0347353823558803,0.4883122519303245,0.0,Cc1cccc(O)c1,1,2.650170999,Cc1cccc(O)c1
9975,0.5740467156988738,0.7287682619745717,0.0116946099487321,0.2906420773261326,0.4715573927713989,0.0235816948864559,0.0660644994822796,0.037895662698422,0.3491029759399833,0.3980473855589136,0.038731355634728,1.0,0.6037696889683546,0.3572285493299698,0.1831027399360699,0.9499923502955622,0.0,0.4106266898615878,0.0106104416228156,0.1335915457694328,0.8565187990564751,0.0094099417609976,0.0311545419348146,0.145708265290939,0.0140064392381388,0.0060459814369954,0.204010577163211,0.4879541693330789,0.0653610336913589,CCCCOC(=O)Cc1ccc(N(CCCl)CCCl)cc1,0,4.220462443,CCCCOC(=O)Cc1ccc(N(CCCl)CCCl)cc1
4606,0.577009393389398,0.9374994934765116,0.0288604287495793,0.268502271362818,0.406212534061397,0.0118621935246749,0.0057091215022018,0.0471122521270706,0.3253595025218129,0.3645948234280304,0.0467110546907966,1.0,0.6231255579778432,0.3621176787593446,0.1695933067250234,0.9741884006612872,0.0,0.5082246780615624,0.0261848745532587,0.0572634389105794,0.8556419331174936,0.1560237365750411,0.0307639859016099,0.0453001663274032,0.0160333704833553,0.1656494628766261,0.0348051674430593,0.4880205898550583,0.3381528557155755,CC(C)(N1CC1C#N)N1CC1C(N)=O,2,1.796972504,CC(C)(N1CC1C#N)N1CC1C(N)=O
10461,0.4413923787538962,0.7156383133468992,0.0067578534808685,0.3048444778802284,0.4111070059521428,0.0118621935246749,0.0112590454599016,0.0064171610508044,0.3418376233372463,0.3436292518784671,0.0482058353433089,1.0,0.4499464161251141,0.3570197372004131,0.1724981059102815,0.948930460567184,0.0,0.539105912367355,0.0061313553995079,0.0,0.8546120130345756,0.0063445084526332,0.0057635129021436,0.1185098795445041,0.0072535438822354,0.0069812980203296,0.0348049643413587,0.4880212212073032,0.0,CCCCC/C(C=O)=C\c1ccccc1,2,1.734,CCCCCC(C=O)=Cc1ccccc1
4898,0.4427019766956332,0.9361186889896654,0.0324867871493893,0.237706246666729,0.4434526171545943,0.0715169815319668,0.066545488566719,0.0470135667554104,0.3472194052121548,0.4080435230212025,0.0429249294260248,1.0,0.7260691312605185,0.3619507937320851,0.2506518921862979,0.9726237194190114,0.0279166083966254,0.4137728329386775,0.029475045347605,0.0,0.8566315987949567,0.024384081499972,0.0539783850559793,0.078167467011202,0.0215683802248714,0.010321135910023,0.2040281869354743,0.4878636076995469,0.0,O=C(O)CCC(=O)OCC1COC(C(Cl)(Cl)Cl)O1,2,1.97575609,O=C(O)CCC(=O)OCC1COC(C(Cl)(Cl)Cl)O1
10269,0.5736944375732518,0.9377039997000768,0.0994675270690235,0.2476930693604256,0.5602845511635012,0.1732189094198633,0.007456832539522,0.164526783600818,0.3524456098800075,0.3930561225968298,0.1451272301678777,1.0,0.6096540523587433,0.3607227035069248,0.1482478681882966,0.966759215968824,0.1038049380942577,0.5183637341088274,0.0902462240261488,0.0,0.8544515455410707,0.0844631102735957,0.0920287927144036,0.071746909723495,0.335794878788006,0.0391629173564782,0.0348722852575164,0.4880998795011689,0.0349514953508743,CNC1C(OC2C(OC3C(O)C(O)C(O)C(O)C3O)OC(C)C2(O)CO)OC(CO)C(O)C1O,2,2.302315341,CNC1C(OC2C(OC3C(O)C(O)C(O)C(O)C3O)OC(C)C2(O)CO)OC(CO)C(O)C1O
507,0.5747415415006414,0.7456458693360335,0.0273639620736752,0.3408865433202597,0.3221922480717478,0.0227906934468565,0.0073794398639795,0.0110722843636215,0.3473629639694215,0.4238194186380175,0.0103079165089854,1.0,0.7140012011608955,0.3604049120875783,0.2157759345979841,0.9654557802685956,0.0058633814946676,0.4045590337243022,0.0248271403171638,0.0,0.8557848508258,0.0179449798006093,0.0244373173226017,0.0169152438915214,0.0345428495674741,0.0086035824144016,0.0348178162941979,0.4879625265906627,0.2550487974636327,Cc1ncoc1C(N)=O,2,1.661276154,Cc1ncoc1C(N)=O
5525,0.5769641912398826,0.5012734680289649,0.0094182386824758,0.1203479463967065,0.1572283478293697,0.0,0.1356642156005811,0.006386438900231,0.3252070566024868,0.3183784036334822,9.134120781371808e-05,1.0,0.7179401516282651,0.3658729499374275,0.2563433322372525,0.8490282288294876,0.0,0.5287280795758229,0.0176325856216662,0.0,0.723012916893322,0.0,0.0114154348039426,,,0.0,0.1745026026194956,0.534878996700676,0.2588207073773828,CSC#N,1,3.085884932,CSC#N
8325,0.5732469270910949,0.7391188472026822,0.0103010748431283,0.3385838253747991,0.2991212361387174,0.0,0.0109594516256221,6.257541731269304e-05,0.3543465752026088,0.3014581038948928,0.0103079165089854,1.0,0.4883884173433666,0.3572005353767429,0.1784464103126765,0.9498737027695806,0.0,0.6055320210098123,0.0093460965140712,0.024880933399369,0.5935146971488746,0.0146520146520146,0.0057965637942771,0.0554854058182344,0.0145070877644708,0.0060459814369954,0.0174252370905543,0.5357765757781028,0.1363869375621182,Cc1ccccc1N,2,1.800846791,Cc1ccccc1N
9961,0.5751449781184175,0.7438367119499069,0.0242601793384667,0.3368690660388797,0.3769721204030182,0.0226480012839626,0.0107283332694902,0.0122879927188453,0.3526836964936017,0.4105955657899022,9.134120781371808e-05,1.0,0.6710056346493736,0.3573781551806465,0.232909020557187,0.9506630134699646,0.0,0.3753312471668388,0.0220110989385966,0.0265388823119662,0.8557527246391956,0.0365651943486784,0.02563170242146,0.0832281087273516,0.0406773778846502,0.0138395559296488,0.034809255081123,0.4880014128967782,0.1977422240503862,COc1ccc2oc(N)nc2c1,2,2.215277926,COc1ccc2oc(N)nc2c1
3834,0.4411045354005785,0.937863122045865,0.0109622122369801,0.021242616307122,0.423894194268219,0.0335766908642588,0.2091795615125101,0.014436951364793,0.3513579962937238,0.4687494536323778,9.134120781371808e-05,0.8723848178362189,0.8976376107825081,0.3574567096757953,0.3312448656639417,0.8269886096765721,0.006668792743928,0.4501242475177938,0.0249959591242973,0.1599653453566464,0.8541118196862348,0.0181055276248427,0.0496419364582756,0.0730229006955013,0.0479013483916122,0.0045344860777466,0.5908965429438663,0.4882527606445628,0.0,COP(=S)(OC)Oc1cc(Cl)c(Br)cc1Cl,2,2.1678053,COP(=S)(OC)Oc1cc(Cl)c(Br)cc1Cl
8856,0.4425988399164997,0.7287908806221712,0.0208238484530572,0.3068251521053092,0.4173607693256904,0.0471633897729119,0.0092455647077418,0.0254887345313112,0.3467673001171675,0.415304057576764,0.0394734512273189,1.0,0.5374817807329962,0.3588566920796603,0.1596160292833697,0.95781325658492,0.0,0.413348649653168,0.0188933388408972,0.0487619570549006,0.8568384289255166,0.0,0.0245813937414345,0.0543962054771444,0.0218178223680351,0.0,0.0348577319817475,0.4878635271829878,0.0,C=C(C)C(=O)OCCCCOC(=O)C(=C)C,3,1.354587388,C=C(C)C(=O)OCCCCOC(=O)C(=C)C
4711,0.5743315535209523,0.7457505664455075,0.0177398602505987,0.3078754296762356,0.5328464374136573,0.0235816948864559,0.0113184245212415,0.0507460803363831,0.3491376244420687,0.3549450552879833,0.0482058353433089,1.0,0.5458114656573093,0.3570288040260847,0.1803193408207002,0.9490223262655958,0.0,0.3821111561824277,0.0160952569098974,0.1674973461058896,0.8556573191643485,0.0459499049643091,0.034122730153058,0.2653034172054748,0.0431878877343735,0.0289664506554546,0.0348069180235638,0.4880099082958256,0.1406819383402353,CCOc1ccccc1N1CCN(CCCc2ccc3c(c2)CCC(=O)N3)CC1,1,2.896008945,CCOc1ccccc1N1CCN(CCCc2ccc3c(c2)CCC(=O)N3)CC1
8674,0.5742379609636521,0.7397317996170322,0.0147983926839406,0.2713418623303222,0.3356353979242673,0.0237243870493498,0.0660252496052067,0.0365178863197763,0.3472433210259917,0.3928913062782788,0.018242276453929,1.0,0.6957688817111589,0.3617150648499163,0.1780584371775537,0.9710604523149384,0.0053372199503231,0.4922067940465263,0.0134264830013828,0.0616637058756298,0.8558251308941055,0.0,0.0235319956241478,,0.0345428495674741,0.0,0.2040017818034852,0.487971292829232,0.1230692947314725,CC(=O)C(Cl)C(=O)N(C)C,1,2.53255268,CC(=O)C(Cl)C(=O)N(C)C
13269,0.5760723939770303,0.71179229806567,0.0237217680476652,0.1184502953790264,0.3708690543713454,0.0355504021401366,0.135645173746709,0.0376182148079047,0.3490399223555905,0.4818336520804014,9.134120781371808e-05,1.0,0.7549846368958874,0.3637397381892171,0.1944632510516709,0.8493795622366848,0.006048062309157,0.5029593388713756,0.0306100824338643,0.0559991900119529,0.8568544700761784,0.0063445084526332,0.038464859698269,0.0258710025613917,0.0048356959214902,0.0192381951286237,0.1745016949072678,0.4876695685899093,0.2008447747234653,CNC(=O)O/N=C1/COCCS1,0,3.711,CNC(=O)ON=C1COCCS1
12760,0.99652388390455,0.9361540000832216,0.0049367564678635,0.2753926526470257,0.5292934372725993,0.0443065588501541,0.0117261782747601,0.0138657597339222,0.352441091762527,0.4643679356402603,0.0275947462026169,1.0,0.5913664769762811,0.3568452515672477,0.2402185193269306,0.9480856341045212,0.0116527067245972,0.3750906581005125,0.0044790862233077,0.0535126528546587,0.996618313353772,0.0375323920150038,0.0308368400524897,0.3693291218622875,0.1084841805237515,0.0252880485976612,0.0608763558299741,0.4131883424307421,0.0514379783525152,COc1ccc2c(c1)CCN(c1ccccc1)C2c1cccc(C(F)(F)F)c1,2,2.583666834,COc1ccc2c(c1)CCN(c1ccccc1)C2c1cccc(C(F)(F)F)c1
9002,0.4436973640406332,0.9409699855157392,0.0423484233654664,0.0315957523750766,0.5197558538609562,0.0792538984171732,0.1359165236605465,0.0439075501308378,0.345639202692254,0.4729664402186436,0.1514394673422297,1.0,0.5515706289457686,0.3611737543289576,0.1326592057570708,0.8462431826174949,0.03347742769764,0.4100291865682214,0.0414324455379752,0.0,0.8569382956310067,0.0,0.0488535366944576,0.1073717005301483,0.0239506741958061,0.0,0.1745516957987771,0.4878399310664361,0.0,CCCCCCCCOC(=O)CC(C(=O)OCCCCCCCC)S(=O)(=O)O,2,2.347159449,CCCCCCCCOC(=O)CC(C(=O)OCCCCCCCC)S(=O)(=O)O
12298,0.3469846963879353,0.9361129333008632,0.0,0.2357485211885015,0.2955057826082213,0.0,0.0665704577771959,0.0152760184644877,0.3524428836813533,0.336047609017055,0.013621917163017,1.0,0.5999106173045115,0.3627289944347398,0.4150306842534401,0.9753822222923042,0.0091016364808979,0.728379255249998,0.0,0.0257235867297421,0.5713525316377126,0.0,0.0278302954044389,0.0129087470659252,,0.0,0.2040426467392209,0.7941490743279513,0.0,ClCC(Cl)C(Cl)(Cl)Cl,2,2.274402849,ClCC(Cl)C(Cl)(Cl)Cl
3030,0.5747180336593372,0.9368509329184724,0.0246719056196678,0.2597635227980822,0.4697528838350114,0.0362157852837298,0.0117223360426297,0.0229759964532162,0.3473348318708388,0.4039116673237099,0.0564706720529779,1.0,0.5661907790497063,0.3566252945985796,0.194906082289803,0.9470278051401698,0.0114845687697843,0.5026309593699725,0.0223846554479984,0.0476976480920531,0.8556690756352815,0.0587628752057599,0.0251410361203841,0.1965411025710806,0.0666130185854964,0.027663943618449,0.0348405454229514,0.4879384831793538,0.0656846098510269,CCCC1(CC(=O)O)OCCc2c1[nH]c1ccccc21,2,2.284402135,CCCC1(CC(=O)O)OCCc2c1[nH]c1ccccc21
10426,0.4401090707649993,0.7515815097794498,0.011662938696332,0.3295059147382509,0.3403972358000342,0.0243535917590549,0.0109678628544694,0.0124118755421647,0.3526621338660966,0.3799808165026718,0.0103079165089854,1.0,0.5303441805156587,0.3572030541848793,0.1854275736169537,0.9497517726911648,0.0,0.3803558507936431,0.0105817065067078,0.0,0.8535890126547401,0.0161929921688284,0.0120779845553292,0.0591963696329168,0.0345428495674741,0.0052359735152472,0.0347612805108821,0.4881968786804829,0.0,COc1cccc(C)c1O,3,1.44143118,COc1cccc(C)c1O
5252,0.5736611701170744,0.9356392328620856,0.0260258516597715,0.0270386085480451,0.4071020959572411,0.0328512176329117,0.6409655449740326,0.0503724001553064,0.3524254088865668,0.514274250172976,0.0279588886434693,1.0,0.6075790586072825,0.3626461418633854,0.1198537022677825,0.4909026705313467,0.00873915549145,0.4816552478963394,0.023613081661608,0.1197523623178442,0.8539363924629284,0.0,0.0383821999758672,,,0.0,0.1399243093771736,0.4882608856720067,0.1537864440632911,CO[Si](CCCNCCCN)(OC)OC,2,1.797,CO[Si](CCCNCCCN)(OC)OC
12885,0.5736040175001615,0.764391487645459,0.0328945545240404,0.2811845708891828,0.5132215958103729,0.0706023924964739,0.0104330315735199,0.0388463308126635,0.3488887751990117,0.4343808990279512,0.0599066018296624,1.0,0.580681845636794,0.357779601495612,0.1705980071793657,0.9526980994988122,0.0177241211403831,0.3778132909412349,0.0298450099674933,0.0498463261947567,0.8569060725786793,0.0200628419829468,0.0450102481966758,0.1689633558587532,0.1997104411046825,0.0091629536516826,0.0348649533919808,0.4878635273516575,0.0482694940388406,CCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCC)C1C1=COCCO1,2,2.261552355,CCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCC)C1C1=COCCO1
3469,0.5747123700653252,0.7098695985555943,0.005103030542964,0.3586829202435126,0.273497521298272,0.0,0.0098295939765139,0.0051008047451051,0.3548210810227134,0.3033104455799248,0.0103079165089854,1.0,0.5049650571239144,0.3581936366635355,0.1963771926343361,0.9548447971301768,0.0,0.535675163302797,0.0046299455828738,0.0542193706370654,0.7136256492449485,0.0089724899003046,0.0065571733926903,0.0365114503477506,,0.0054076901935295,0.0175673145386872,0.5354242753787429,0.1763237334260063,Cc1ccncc1,2,2.171125296,Cc1ccncc1
9719,0.5732476785654808,0.741482155348254,0.0250677962746689,0.3361841143826457,0.4262620267707718,0.0244962839219488,0.0113855135958227,0.0110708833688522,0.349162563921847,0.3716962256208456,9.134120781371808e-05,1.0,0.5805189942685842,0.3570080346400742,0.2497089054686879,0.9488272215959602,0.0,0.535024338195045,0.0227438443993462,0.048677497658882,0.8556470267554114,0.020597102299143,0.0176090084461456,0.1794447778928274,0.0654095241471157,0.0122172715355769,0.034806318521357,0.4880126075535836,0.068607383425894,Nc1ccc(C(=O)c2ccccc2)cc1O,2,1.7847924830000002,Nc1ccc(C(=O)c2ccccc2)cc1O
6042,0.4399675554449611,0.9365584713514844,0.0049605099071636,0.2582940244557747,0.3571522413650921,0.011719501361781,0.0101271899885438,0.0118950021994728,0.3418027364990927,0.2993457057171558,0.0574873158318387,1.0,0.4497614344806672,0.3579937094147735,0.137121464666508,0.9537007370435964,0.0,0.510546285952797,0.0045006375603886,0.0,0.85376047807159,0.0281763019410346,0.0064165589075874,0.0487920064683835,0.0048356959214902,0.0443178118872227,0.0347536859853971,0.488243452318001,0.0,C=CC(C)=CCC1OC1(C)C,3,1.3865707180000002,C=CC(C)=CCC1OC1(C)C
3682,0.5732538260208091,0.4779311584761417,0.0170589283239969,0.4784758962526688,0.0971598494714073,0.0118621935246749,0.0003493253870546,0.0065424448688931,0.3382445661492917,0.3906955149034508,9.134120781371808e-05,1.0,0.6984989806290254,0.366891637331623,0.1275657790300818,0.9963752503878572,0.0,0.5663295123957692,0.0154774519135791,0.0,0.8546102660900698,0.0,0.0106560359696318,,,0.0,0.0348050454250106,0.4880208681248335,0.3343001506938147,NC=O,3,0.908923961,NC=O
6864,0.5752926092202137,0.9377888662581784,0.0216868900809596,0.2522815910553065,0.5595782178807474,0.0243535917590549,0.0111358787377608,0.1001524753165551,0.3544987030687849,0.4429383702828046,0.0937177001710709,1.0,0.5370404440434997,0.3571305523628742,0.1417743396351532,0.9494768992218912,0.0,0.4600772138455714,0.0196763707548355,0.2511923709892334,0.8539755379314142,0.1182153709112188,0.0478768993317271,0.1641298032293414,0.0531290427330158,0.0877958777181502,0.0347784090324293,0.4882153994251083,0.195066763763226,CN1CCN(CCCCCCCC/N=C(\O)Oc2ccc3c(c2)C2(C)CCN(C)C2N3C)CC1,0,4.2311769,CN1CCN(CCCCCCCCN=C(O)Oc2ccc3c(c2)C2(C)CCN(C)C2N3C)CC1
4011,0.6044481929223833,0.960915743483829,0.0484807696114333,0.0293722712622433,0.4702697979273524,0.0571850000171991,0.1359640295032197,0.0621888659365142,0.3465389103600119,0.4376686103044996,0.0532892726845338,1.0,0.7812107048112907,0.3610610271221356,0.2348384544408285,0.8451081697899961,0.0375956426535791,0.5098775100897216,0.0469962823943534,0.0271096853185327,0.8559512014612277,0.1490278646699482,0.0641574248933553,0.0580850480355278,0.0426752498792811,0.1608242935781373,0.1745494791607962,0.4878743271410478,0.2621306536291773,CC1(Cn2ccnn2)C(C(=O)O)N2C(=O)CC2S1(=O)=O,3,1.6816000480000002,CC1(Cn2ccnn2)C(C(=O)O)N2C(=O)CC2S1(=O)=O
10395,0.5740644243834019,0.9379382053744668,0.0252103169104693,0.256538621345919,0.4995988577775907,0.0473060819358058,0.0103619572966927,0.0297971434749645,0.3488896677907705,0.4084484140965829,0.0788555612468242,1.0,0.5591848101370805,0.3581077268033696,0.1784661683547933,0.9541559166074268,0.0,0.4341879900539465,0.0228731524218314,0.0487619570549006,0.8566615733683715,0.185703933945081,0.0318361222188197,0.1586374228001468,0.1173244065789978,0.185054018757738,0.0348497365724466,0.4879012726394384,0.057775002313553,CC(C)=C[C@@H]1[C@@H](C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C,2,1.83017215,CC(C)=CC1C(C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C
9709,0.5736029241360987,0.7521024900855153,0.0151744888061917,0.2889868677297194,0.525763564013772,0.0235816948864559,0.0116855800815557,0.0060968568336358,0.3491003236136152,0.4286785251870861,0.0599066018296624,1.0,0.5065621578206927,0.3569665755525008,0.2052922345929332,0.9487206239593928,0.0,0.4480113964487512,0.0137677125051633,0.024880933399369,0.8566185446865737,0.039267779137946,0.0195880356483767,0.3018013740472818,0.1696266782337875,0.0165179284674899,0.0348393874429761,0.4879540740503907,0.0462416478207559,Cc1ccc(C(C)C)cc1OC(=O)c1ccccc1Nc1cccc(C)c1C,2,2.028217911,Cc1ccc(C(C)C)cc1OC(=O)c1ccccc1Nc1cccc(C)c1C
3890,0.5779480207636951,0.7351774990324837,0.0188839842435519,0.3233832913768524,0.4225868279763288,0.0,0.0038258912446722,0.0548732414579062,0.6783291681542305,0.3781218708330572,9.134120781371808e-05,1.0,0.5964067070658906,0.36412076975546,0.2002837526787839,0.9836686756815252,0.0,0.5049810527562286,0.0171333129792927,0.1717903167317382,0.7242485949141967,0.0818376843765186,0.0408499783511409,0.0731880097025754,0.0217606316467063,0.0496825238693937,0.0178524052741932,0.5350004389856535,0.5126166599866424,C1CN1c1nc(N2CC2)nc(N2CC2)n1,0,4.19619107,C1CN1c1nc(N2CC2)nc(N2CC2)n1
12435,0.5743279767751803,0.7384371345227665,0.0244977137314673,0.2785823135196862,0.4925576175169897,0.0354438884111308,0.0107047816619627,0.0567175599548995,0.3488962957176945,0.3632730377653009,0.0197823962175663,1.0,0.601850414414968,0.3574384226282899,0.1797099536885258,0.950990310047608,0.0,0.3793962533946426,0.0222266123094053,0.1961290655611793,0.8558557820759574,0.0417888148869178,0.0397958825983418,0.2055899533413378,0.0463244140048003,0.0379985972322156,0.0348177992122992,0.4879708750705842,0.1750717498919922,CCOc1ccc(N2CC(C(=O)N3CCNCC3)CC2=O)cc1,2,2.761229182,CCOc1ccc(N2CC(C(=O)N3CCNCC3)CC2=O)cc1
5674,0.996179476532584,0.7652256504063604,0.0261762901086719,0.2692701295388693,0.5120748303197542,0.056168752374829,0.066066875943183,0.032715031085374,0.3488706255509632,0.4837415847038993,0.0475975095213321,1.0,0.8252129255634313,0.3572147514651928,0.2598835621874751,0.9497740560374562,0.0291847330650471,0.4114362710350219,0.0237495734631202,0.0500623355591832,0.995711967023584,0.0542994354534178,0.0683938921266014,0.1428391141680617,0.1464083412523953,0.0166316983382269,0.2040105834832354,0.413166514247655,0.1544568741246307,CCOC(=O)C(Cl)Cc1cc(-n2nc(C)n(C(F)F)c2=O)c(F)cc1Cl,3,1.814282577,CCOC(=O)C(Cl)Cc1cc(-n2nc(C)n(C(F)F)c2=O)c(F)cc1Cl
12531,0.4422528019879574,0.9349716739275016,0.0147667214315406,0.2631030067405442,0.3500011717746052,0.0244962839219488,0.0079991248207772,0.0112589689847476,0.3472793055782646,0.3932171156535107,0.0686389859456524,1.0,0.4742502448818179,0.3600372901931638,0.1082736177748097,0.9636938909858608,0.0059250464290919,0.5803259728046022,0.013397747885275,0.0280895348853616,0.8556537519126652,0.0,0.0112260674860583,0.0233287394257254,,0.0,0.034838545221001,0.4879530292449855,0.0,CC(C)(C)CCCCC(=O)O,2,1.884188702,CC(C)(C)CCCCC(=O)O
12768,0.5761583994642818,0.936819999412954,0.0195649161701538,0.2666119589661075,0.4794997767413733,0.0343675026457437,0.0116960813108452,0.0230752137377769,0.3548186200461893,0.3950661781431304,0.0285046576448203,1.0,0.6108001538526069,0.3566173984413597,0.225958377219985,0.9469408017833302,0.0057442031551818,0.3764048554056625,0.017751117975611,0.0777827931798087,0.8558020563118602,0.0637392366979893,0.0343991371438901,0.1523362895339877,0.0406773778846502,0.0327181697207859,0.0348147099043891,0.4879883755802074,0.1246403649241228,Cc1ccc2oc(C3(Cn4ccnc4)OCCO3)cc2c1,2,2.453799773,Cc1ccc2oc(C3(Cn4ccnc4)OCCO3)cc2c1
9522,0.4414803902268203,0.7407943602933168,0.0140659949721886,0.2773680035802129,0.484690773568911,0.0353011962482369,0.0111313884874835,0.0127756549743119,0.3491385437836011,0.4552304766950665,0.0853616585850415,1.0,0.4962460399375713,0.3571680002176141,0.1796468663834602,0.9495981438332604,0.0,0.4198250890164815,0.0127619834413893,0.0280895348853616,0.8556775743663659,0.0401679140046988,0.019454264233615,0.2674131281850875,0.0781767594009057,0.0217097304282295,0.0348118768244714,0.4879971480903676,0.0,CCCCCCC1=CC(=O)CC(c2ccc3c(c2)OCO3)C1,3,1.7616936930000002,CCCCCCC1=CC(=O)CC(c2ccc3c(c2)OCO3)C1
10208,0.5884733490776488,0.7303639171541231,0.044739602921673,0.3159518803318262,0.4637906409577766,0.0349714871712776,0.0089348193851409,0.055326430440524,0.3472970732283582,0.5108557105485675,9.134120781371808e-05,1.0,0.7043031892349702,0.359125900310071,0.1985169287811956,0.9592989051024676,0.0048868076169572,0.4417331126606467,0.0405919433918212,0.1145268778211588,0.9952015695161972,0.0277177700807037,0.0579058863551903,0.0797808868215285,0.011975337097903,0.0201448497872134,0.0349620163079268,0.4852844660365066,0.319441619009143,O=C(CN1CCNCC1)NN=Cc1ccc([N+](=O)[O-])o1,1,2.972005247,O=C(CN1CCNCC1)NN=Cc1ccc([N+](=O)[O-])o1
8901,0.4395917557760047,0.9367687508330564,0.016017735901344,0.2612952903921423,0.4455513002895818,0.0252681807945478,0.0114442980177138,0.0103867997195363,0.3524254482904676,0.3590675795177447,0.0963203294788042,1.0,0.4605656471975659,0.356877603951907,0.135977674995851,0.9481659093649492,0.0,0.6108920494562424,0.0145327849715342,0.048677497658882,0.7123984180245662,0.0146520146520146,0.011775392765288,0.0954660424640719,0.0479013483916122,0.0045344860777466,0.034744665020218,0.4882607425572016,0.0,CCC(C)(C)c1cc(O)c(C(C)(C)CC)cc1O,2,1.85453506,CCC(C)(C)c1cc(O)c(C(C)(C)CC)cc1O
7028,0.4419233517850653,0.7051482582165688,0.0438488489479205,0.3019457783610192,0.554219182629545,0.1400216393164507,0.3191788569710405,0.1492434099206498,0.3524254231372981,0.6187945552142015,9.134120781371808e-05,1.0,0.570254173926754,0.3271645068950465,0.1269514659089883,0.5152996124309891,0.0072669299105885,0.4815880882213028,0.0397837682512885,0.0933109114963534,0.8553795842014862,0.0,0.0858916414025395,,,0.0,0.0348684859762093,0.4881715649101148,0.0,COCCOCCOCCOB(OCCOCCOCCOC)OCCOCCOCCOC,2,2.288026577,COCCOCCOCCOB(OCCOCCOCCOC)OCCOCCOCCOC
4504,0.442814810024547,0.9378593976082022,0.0177200657178487,0.0307408097160246,0.4089285943662872,0.0448711045117825,0.1357305065507932,0.0253081867370363,0.3515603301788664,0.5701036671015597,9.134120781371808e-05,0.8298267099597656,0.8118390132957158,0.3607258308679256,0.278098559409477,0.8698221211124174,0.007764696462892,0.46804082238432,0.0196009410750525,0.0514471734594843,0.8550531979923713,0.0,0.0556630324643834,0.016557912901218,,0.0,0.204030500308149,0.4881070722029228,0.0,O=P(OC=C(Cl)Cl)(OCCCl)OCCCl,0,4.104377841,O=P(OC=C(Cl)Cl)(OCCCl)OCCCl
13243,0.5884700503959144,0.7303679144294198,0.0399770383420099,0.305107105443087,0.5012951858277183,0.0349714871712776,0.0089528434805965,0.0420944377547853,0.3472599370814013,0.510909346814219,0.0773713700616424,1.0,0.6138383621490653,0.3591258960294122,0.1543231643122318,0.959298881113343,0.0048868076169572,0.4417303769007192,0.0362709003071065,0.0,0.9952016990751418,0.0213732616280705,0.0513126689880269,0.0924587377173277,0.011975337097903,0.0079775468517719,0.0349620417445788,0.4852844667803371,0.205884834754478,CCCCCN(CCCCC)CC(=O)N/N=C/c1ccc([N+](=O)[O-])o1,2,2.644,CCCCCN(CCCCC)CC(=O)NN=Cc1ccc([N+](=O)[O-])o1
9082,0.4429405583351833,0.7505795863736789,0.0312357726795859,0.2753900832261033,0.581680726296509,0.0707450846593678,0.0113828538824249,0.0382018140883105,0.3488873023105532,0.4426665433260225,0.1750845495178147,1.0,0.4835546276133731,0.3569078991429077,0.1379731622325378,0.9483195074016671,0.0177751392872759,0.414084175975293,0.0283400082613458,0.0,0.8571634818905016,0.0103605389184842,0.0377962337446763,0.3918817952754775,0.1341799759587079,0.0052359735152472,0.0348766892323458,0.4878635238539763,0.0,CCCCC(CC)COC(=O)c1ccc(C(=O)OCC(CC)CCCC)c(C(=O)OCC(CC)CCCC)c1,2,2.242969747,CCCCC(CC)COC(=O)c1ccc(C(=O)OCC(CC)CCCC)c(C(=O)OCC(CC)CCCC)c1
11476,0.4413987126527559,0.7100270906372249,0.0067578534808685,0.3157120261066931,0.3131462271604935,0.0118621935246749,0.0095334552333229,0.0059087712177403,0.3473058846595136,0.2888288522622066,0.0496900265284907,1.0,0.4530308393938337,0.3585196930090578,0.123884987421362,0.9562706522681726,0.0,0.5191679260692644,0.0061313553995079,0.0280895348853616,0.8556366045082685,0.0,0.0056069360315997,0.042623743686067,0.0036267719411177,0.0,0.0348050444969865,0.4880212012820225,0.0,CC(=O)CCC=C(C)C,2,1.548387697,CC(=O)CCC=C(C)C
10467,0.9965225533144048,0.936179656508636,0.0,0.2746890602069166,0.3733093791564678,0.032587057488373,0.066067702107613,6.257541731269304e-05,0.3531066564474008,0.4676520004345865,0.009205005846731,1.0,0.7129141427478298,0.3572678615022628,0.3693589306029578,0.949866849346035,0.0116527067245972,0.6342746144679994,0.0,0.0219728006738215,0.9966156831290214,0.0149541498338411,0.0284918875731694,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.2040105726098964,0.4131888040396418,0.0,FC(F)(F)c1cc(Cl)ccc1Cl,2,1.662,FC(F)(F)c1cc(Cl)ccc1Cl
1674,0.6057667965673013,0.7395195102551352,0.0110691027138304,0.3383849906805273,0.3716849515806901,0.0,0.0109587425830927,0.0193747825076058,0.3529480906281314,0.317811005364265,0.0103079165089854,1.0,0.5409805659698111,0.3572055683820255,0.1707010477021986,0.9498896960649696,0.0,0.5181134618336128,0.010042923079686,0.0616637058756298,0.7428589415799381,0.0125062767852494,0.0197380331785391,0.0554854058182344,0.0145070877644708,0.0060459814369954,0.0193486509491553,0.5239096123949571,0.3096098532695326,Cc1ccccc1N=NN(C)C,1,2.668715972,Cc1ccccc1N=NN(C)C
10379,0.5747704231820803,0.740131966653558,0.0063857162651675,0.2289958480014423,0.4570702599305724,0.0,0.2091795514570776,0.0309188188853724,0.3529457229210965,0.3243744156926759,9.134120781371808e-05,1.0,0.5480501300693064,0.3568202970687547,0.2276854809905547,0.9478133697439304,0.0,0.534262238104673,0.0057937177852409,0.1267569003121668,0.7136554774369758,0.0167359490870049,0.0191739148041794,0.2023644525499554,0.0391923478606474,0.011453671630525,0.5908965430747454,0.5354075427930942,0.1319432172072331,CN(C)C/C=C(/c1ccc(Br)cc1)c1cccnc1,2,2.547131742,CN(C)CC=C(c1ccc(Br)cc1)c1cccnc1
11400,0.9987365352355227,0.9785885824189048,0.0147667214315406,0.232448444631542,0.5394388336922256,0.2308809813483117,0.0071022655951357,0.0653984658523436,0.3471084262695,0.5822013252358904,0.0791186533166875,1.0,0.5366673523882028,0.3609663910048289,0.3244413805163107,0.96814576086333,0.0590844883670259,0.5968856031524739,0.013397747885275,0.0,0.9986854631608744,0.0,0.1183884103509108,,,0.0,0.0610087694467722,0.4130459810869447,0.0,O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,1,3.955154163,O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
10617,0.5747146648486254,0.7128586283523288,0.008757101288624,0.3142835034901562,0.4521967314326311,0.011719501361781,0.009949080887403,0.0117796028857812,0.3524164961796421,0.3548797439960257,0.0693810815382433,1.0,0.4838417473894746,0.3583753914406679,0.1530879209388913,0.9555633620181851,0.0,0.386541417332277,0.0079452596038145,0.0249095518360074,0.8535994698821715,0.0103605389184842,0.0134581200566755,0.1348742175730386,0.0156528887011229,0.0046831970833925,0.0347526390646554,0.4882402883328911,0.0665325096365834,CCc1ccc(OC/C=C(\C)CCC=C(C)C)cn1,2,2.511,CCc1ccc(OCC=C(C)CCC=C(C)C)cn1
2286,0.57607066832616,0.9363422529748346,0.0291969358063302,0.0569247853535252,0.3814743969053622,0.0350948868520415,0.1357080844635989,0.0353536377906829,0.3489940238782872,0.4818312763373708,0.0275291355380874,1.0,0.702477034129665,0.3612133594451597,0.1584515378939541,0.848424557946779,0.0218528805457545,0.261542006795567,0.0264901851619044,0.0308318529378149,0.9948841259662003,0.0,0.0369830629974195,0.0043029156886417,,0.0,0.1745091626793975,0.4876703243996416,0.1830349410860151,CNC(=O)O/N=C/C(C)(C)[S+](C)[O-],0,5.624233672000001,CNC(=O)ON=CC(C)(C)[S+](C)[O-]
10318,0.5732483708760527,0.9365986419374016,0.0735723193254023,0.259356435121364,0.5830068788126169,0.1212814462484635,0.012135040906433,0.0759057349198682,0.3471689742750174,0.4207574987227533,0.1024303056881833,1.0,0.6045624093699133,0.3564237146095135,0.2159498414349398,0.9458839913609156,0.0820285644074285,0.3762694292589187,0.0667516747184856,0.1837164371171726,0.856137602214306,0.0726965585925839,0.0672304484184788,0.2895463201683624,0.5191533050630507,0.0268729609250677,0.034861862187269,0.4879714647707688,0.0289688501226669,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,1,3.259845872,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)=O)CC3OC1CC(N)C(O)C(C)O1
9799,0.5742542075567425,0.7527612917975938,0.02548744036897,0.3140419259394649,0.5391482866992364,0.0579491975321996,0.0116186291711565,0.0639660952195892,0.3491333888463198,0.4232150650407379,0.0097486974477096,1.0,0.5939104156743612,0.3567662638904348,0.205364194153731,0.9476661003477016,0.0,0.3765620382275487,0.0231245846877749,0.1667220198191919,0.8560737188337935,0.0608843618402252,0.0466618265162515,0.2691107377226723,0.0890048495165476,0.0320743847135936,0.0348291971076969,0.4879628445928228,0.0931464576406794,COc1cc(CN2CCN(C(=O)c3cc4ccccc4o3)CC2)cc(OC)c1OC,2,2.613281421,COc1cc(CN2CCN(C(=O)c3cc4ccccc4o3)CC2)cc(OC)c1OC
2292,0.5764519557311856,0.9356507367443772,0.0256418377244205,0.0276665701021923,0.4694275947929368,0.0335988353086106,0.640965559200898,0.0262844179773774,0.3418360556142226,0.7694285582443682,0.0898142321405868,1.0,0.6241701955296901,0.3604377521623255,0.1546578142775882,0.4909010081513075,0.00873915549145,0.4741756407409337,0.0232646683788006,0.0249330279461046,0.8550761069445647,0.0,0.0475569117623989,0.0414000932684704,0.0072535438822354,0.0,0.139924314535802,0.4877820718937781,0.1767924980846921,C=C[Si](O/N=C(\C)CC)(O/N=C(\C)CC)O/N=C(\C)CC,2,2.19517153,C=C[Si](ON=C(C)CC)(ON=C(C)CC)ON=C(C)CC
1172,0.5955294547867644,0.7564208462902174,0.0169639145667966,0.1157144307903172,0.3911514550919035,0.0118621935246749,0.135772382281947,0.0212486749682174,0.3490554850433549,0.3846504771024991,9.134120781371808e-05,1.0,0.7629751460720374,0.3572131950137908,0.3238870043988454,0.8479397557300358,0.0,0.5457121668504596,0.0346222230204198,0.024338748829441,0.8556411364520802,0.0290059846119202,0.032232911989121,0.0716843065406138,0.0575264994862477,0.0195955578484368,0.1745186180078089,0.4880211364087581,0.1952167879949546,CSC(=O)c1cccc2nnsc12,2,1.669495151,CSC(=O)c1cccc2nnsc12
1724,0.5761663051738555,0.7664160933501021,0.0255072349017201,0.3194472234407638,0.5259795764869838,0.0235816948864559,0.0114211402721807,0.0472319314875632,0.3488735831735852,0.4307797784151878,0.0307410671113289,1.0,0.5872159055970642,0.3568732330261098,0.2042534410487806,0.9483076718132232,0.0,0.4162433023373222,0.0231425441353423,0.0286317194552897,0.8565902181569567,0.0337867379934499,0.0397896022146779,0.2479303298035484,0.0966949180664278,0.0148126545206389,0.034844045436742,0.4879123498009293,0.1429208605015273,CCN(CC)CCOC(=O)c1ccc(-n2c(C)nc3ccccc3c2=O)cc1,3,1.704104739,CCN(CC)CCOC(=O)c1ccc(-n2c(C)nc3ccccc3c2=O)cc1
3340,0.4413981549414092,0.9584342825755624,0.0067578534808685,0.2222472461498851,0.3802479686350777,0.0118621935246749,0.2091794356114353,0.0107884892721244,0.3491067598512546,0.3255757113057523,0.0568129409255384,1.0,0.5276495012900688,0.359507889426535,0.1738720665661295,0.961042908095587,0.0,0.5242621272597285,0.0061313553995079,0.0236892679203112,0.8556432199533819,0.1501502834594549,0.0116908294883962,0.0379734386122595,0.0345428495674741,0.1346615462188158,0.5908965421199656,0.4880211952955934,0.0,CC12CCC(C(Br)C1=O)C2(C)C,2,1.715501945,CC12CCC(C(Br)C1=O)C2(C)C
7288,0.595872479615968,0.7481010152825947,0.0265840574833231,0.3353180332278034,0.4843206430705821,0.0244962839219488,0.0110719090957926,0.0210831129005617,0.3491480519841196,0.3903786968104345,0.0103079165089854,1.0,0.6098498837153592,0.3572500914111094,0.2463056967198167,0.9499983243171028,0.0,0.5019921520052768,0.0241195380830085,0.0265388823119662,0.8556477797620236,0.0414156657958585,0.0328229220068134,0.1982580853111034,0.0752348684251875,0.0255936158939185,0.0348064413240406,0.4880122143746019,0.1798864196307623,Cc1cc(NC(=O)c2ccccc2O)n(-c2ccccc2)n1,2,2.346447742,Cc1cc(NC(=O)c2ccccc2O)n(-c2ccccc2)n1
1818,0.9965229904189428,0.9361513293850025,0.0113541439854312,0.2758473845735611,0.41645424172224,0.032587057488373,0.0660689763011029,0.0101390340728975,0.3530980829281162,0.5009822687741518,0.009205005846731,1.0,0.8128971106114149,0.3573591989816195,0.3763511764602128,0.95050543164875,0.0119117249191058,0.5739200030127252,0.0103015391246565,0.0219728006738215,0.9966163972412988,0.0500414288301921,0.0422558513740636,0.0703616016236294,0.071686106072974,0.0141305353580117,0.2040105752206275,0.4131886520665485,0.1709511200158377,FC(F)(F)c1nc2c(Cl)cc(Cl)cc2[nH]1,0,4.890049085,FC(F)(F)c1nc2c(Cl)cc(Cl)cc2[nH]1
9987,0.5769742393857908,0.7610799179089062,0.0405431619786614,0.1126536266027743,0.4361310858321067,0.0471633897729119,0.135873653048443,0.0265055141974393,0.3253583366071205,0.4363428670430685,0.0095658209163945,1.0,0.7496831847036349,0.3581675972167177,0.2534532576071585,0.8450203781389668,0.0118500928581839,0.4057653841814213,0.0469280364935974,0.024338748829441,0.8568325098626807,0.037360200340906,0.0422599353138075,0.0741478153784424,0.1071078164083419,0.0380608036779684,0.1745125512631971,0.4878586846753512,0.1291268964562254,COC(=O)Cc1c(C(=O)OC)sc(N)c1C#N,2,1.965799409,COC(=O)Cc1c(C(=O)OC)sc(N)c1C#N
1066,0.4422963693201995,0.7069581746031762,0.0140659949721886,0.3221005340842502,0.3126549543831511,0.0353011962482369,0.0041024667914194,0.0261332512556642,0.3473372024412642,0.3919730633394379,0.0205244918101572,1.0,0.5372881108321136,0.3635590003035996,0.1227423945211071,0.9801425119387556,0.0,0.4128827433092624,0.0127619834413893,0.0591931720508128,0.856532148013961,0.0,0.018403445191647,0.0124632582607098,,0.0,0.0348413332550546,0.4879393385697516,0.0,CCOCCOC(C)=O,2,1.589617827,CCOCCOC(C)=O
7302,0.4426722842155959,0.939063018986886,0.0244779191987173,0.0296057916238657,0.4210682363085212,0.0572605691101522,0.1357858900346038,0.0204712327811161,0.3490640812789387,0.5017511224660806,0.0292568759261472,0.8283700911719243,0.7412852811472037,0.3607164511102816,0.2144545544118167,0.8681983138006887,0.0233821294435601,0.4582264230789999,0.0257322964745604,0.090296809216264,0.8566865125131916,0.0,0.0491629877883736,0.0276797269807246,0.0239506741958061,0.0,0.204014989365774,0.4878959025452691,0.0,CCCC(=O)OC(=C(Cl)Cl)P(=O)(OC)OC,2,2.424578851,CCCC(=O)OC(=C(Cl)Cl)P(=O)(OC)OC
406,0.4413919762487337,0.7284043175413316,0.0067578534808685,0.2896652269594152,0.3568538620714234,0.0118621935246749,0.0112218939761846,0.0064171610508044,0.3418105709075672,0.328860248786109,0.0292568759261472,1.0,0.4710602384416982,0.3570117894938396,0.1856911349071873,0.9488952312857304,0.0,0.5342586467938337,0.0061313553995079,0.0258894014028364,0.8546102860155678,0.0115556796277628,0.0056678163781109,0.108712759096654,0.0190096627068851,0.0060459814369954,0.0348049533361009,0.4880212545665559,0.0,Cc1ccc(C(C)C=O)cc1,2,1.626794811,Cc1ccc(C(C)C=O)cc1
7820,0.4394214562036049,0.703354277382776,0.008008867950672,0.2840725514261126,0.2666720494210046,0.0126340903972739,0.0070684251440148,0.0119034857091006,0.3524214474120867,0.2291584189345488,0.0394734512273189,1.0,0.4346989114008482,0.3608672323101328,0.0815295998548637,0.9677470736743302,0.0,0.6970863329813377,0.0072663924857671,0.0289035036829259,0.7110137355458988,0.0,0.0056367440069327,0.0213118718430335,,0.0,0.0347352961934419,0.4883123058526658,0.0,CC(C)CCCO,3,1.264,CC(C)CCCO
10586,0.5740487201641093,0.958543660957206,0.0412280528118133,0.2374899034785711,0.6066535685612212,0.0725742627303536,0.0660655117206641,0.0717447053836612,0.3488695137819217,0.4012345575520867,0.1135920984907331,1.0,0.5787103973196661,0.3572259395083386,0.189833313416171,0.9499833267403268,0.0405912223861662,0.4195682031964003,0.0374059373933657,0.2349490178982534,0.8566643991358669,0.1075765578488566,0.0548277546966542,0.4085698601766299,0.1176076580663804,0.0796640617892193,0.2040105952760104,0.4878975834884678,0.0311987384830028,C[C@]12C[C@H](O)C3C(CCC4=CC(=O)C=C[C@@]43C)C1CC[C@]2(O)C(=O)COC(=O)CCCc1ccc(N(CCCl)CCCl)cc1,2,3.0860000000000003,CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)CCCc1ccc(N(CCCl)CCCl)cc1
12348,0.4414131410464916,0.9381467679831356,0.0147667214315406,0.2419720319040688,0.4799087937956816,0.0244962839219488,0.0107857195931174,0.0172412916764642,0.3491186709753866,0.3371422617480843,0.0863783023639023,1.0,0.4654935988307308,0.3575806972846883,0.1635929227750258,0.9516132376402916,0.0,0.53225600308478,0.013397747885275,0.0236892679203112,0.8556409515318789,0.0856592649070359,0.0117698520955079,0.2515949095178064,0.0729140408028952,0.0743237827520928,0.0348063263044241,0.4880126182543779,0.0,CC12C=CC(=O)C=C1CCC1C2CCC2(C)C(O)CCC12,2,1.912927715,CC12C=CC(=O)C=C1CCC1C2CCC2(C)C(O)CCC12
170,0.4413988952428904,0.7107981977156874,0.0067578534808685,0.3130627542196522,0.3554031574933864,0.0118621935246749,0.0109487537846371,0.0059087712177403,0.347364644190103,0.2949887239071035,0.0292568759261472,1.0,0.4710602384416982,0.3572464362190242,0.1856911349071873,0.9500456485336274,0.0,0.519176865682287,0.0061313553995079,0.0280895348853616,0.8556367909642486,0.0063445084526332,0.0056293058293601,0.0786103639653104,0.0048356959214902,0.0069812980203296,0.0348050499825085,0.4880211856854072,0.0,CC(=O)CCc1ccccc1,2,1.6657128769999998,CC(=O)CCc1ccccc1
12912,0.5732472026561799,0.9363667490353064,0.0287218670203289,0.2643201160456646,0.4233936937815802,0.0362157852837298,0.0112148483316992,0.0240453736352291,0.3489943343944111,0.4109464055098223,0.0381721365734522,1.0,0.5810252125295093,0.3570175887715307,0.170035735159356,0.9488867843472288,0.01142290383536,0.4073052071871961,0.0260591584202869,0.0280895348853616,0.8565212730894626,0.0161929921688284,0.023354048256314,0.1010927870430324,0.0305022958324329,0.0052359735152472,0.0348422297541645,0.4879379989102743,0.0672737960683849,COC(=O)[C@@](C)(N)Cc1ccc(O)c(C)c1,2,2.202706227,COC(=O)C(C)(N)Cc1ccc(O)c(C)c1
5622,0.9971958292024504,0.938577115284608,0.078188404362715,0.2613151267436173,0.5260017181767672,0.1382354625769491,0.0051137305725953,0.0751765974484906,0.3468379371298505,0.6707874640538587,0.025908383376247,1.0,0.8937369023716923,0.3625596173410321,0.245652636524134,0.9761794383745188,0.0737542778178464,0.521893420832811,0.0709398178912016,0.0,0.997267949228106,0.0,0.1323117021345161,,,0.0,0.060894570312519,0.412743719358114,0.258248637083632,O=[N+]([O-])C(F)(COCC(COCC(F)([N+](=O)[O-])[N+](=O)[O-])(N(F)F)N(F)F)[N+](=O)[O-],2,2.743811838,O=[N+]([O-])C(F)(COCC(COCC(F)([N+](=O)[O-])[N+](=O)[O-])(N(F)F)N(F)F)[N+](=O)[O-]
8342,0.5732554766580418,0.7399344500435411,0.0207129990696569,0.2962882767964067,0.3863653007751711,0.0235816948864559,0.0660689465470227,0.0127128531765052,0.3473206411414284,0.409675174608398,9.134120781371808e-05,1.0,0.7557327043254943,0.3574575639571599,0.2891027164854353,0.950742014706531,0.0058633814946676,0.3933962024624357,0.0187927659345198,0.0219728006738215,0.8556603053538121,0.0161929921688284,0.0296008831608226,0.0983119744199648,0.0316580526978606,0.0052359735152472,0.2040105729674117,0.4880085727817983,0.0815101448156333,NC(=O)COc1ccc(Cl)cc1Cl,2,2.263349995,NC(=O)COc1ccc(Cl)cc1Cl
2137,0.4414255063978622,0.7664683261655754,0.0147667214315406,0.1125587474973009,0.5696237196010426,0.0126340903972739,0.2091796694607981,0.0052246875684245,0.3490797052215582,0.4213792685325581,0.0365050688569554,1.0,0.5384399893477683,0.3565745125377486,0.2851691876202545,0.8448835325497214,0.0,0.534135507374222,0.0235412438713384,0.0895808932886839,0.8556569567618014,0.0672989483968738,0.0246195643229496,0.6269987431189987,0.2789599826444224,0.0415832807556504,0.5908965452074626,0.4880124261073691,0.0,O=c1sc2ccccc2c(O)c1C1CC(c2ccc(-c3ccc(Br)cc3)cc2)Cc2ccccc21,0,5.99162393,O=c1sc2ccccc2c(O)c1C1CC(c2ccc(-c3ccc(Br)cc3)cc2)Cc2ccccc21
4168,0.4405086542617404,0.9363795342830252,0.0159227221441437,0.2526576345862404,0.5485262891726111,0.0468780054471241,0.0118089692111927,0.0324397864545652,0.3526249768851427,0.3716658093732493,0.055261029054066,1.0,0.5025456727384934,0.3568895840428169,0.2124517280763472,0.9482547186590934,0.0055595223406923,0.3753722913074885,0.0144465796232107,0.1026564339470801,0.8542138906558447,0.0526424118337483,0.0261199092526568,0.4042388001147659,0.1513448873160788,0.0272016188665641,0.0347835445822172,0.4881763898631307,0.0,COc1ccc2c(c1)OC(C)(C)C(c1ccccc1)C2c1ccc(OCC2CO2)cc1,2,2.716542745,COc1ccc2c(c1)OC(C)(C)C(c1ccccc1)C2c1ccc(OCC2CO2)cc1
8032,0.4399790494063433,0.5111352619379916,0.011662938696332,0.3019948642943431,0.3490461679268912,0.0243535917590549,0.0066914275763928,0.0252610819904528,0.3524254231748892,0.2850909961130567,0.0576803150518898,1.0,0.4602303681497825,0.361264207273801,0.0921169882914414,0.9696885713155992,0.0,0.4963506941662932,0.0105817065067078,0.0289035036829259,0.8532391846919108,0.0,0.0121867580092098,,,0.0,0.0347571202734139,0.4882129209358024,0.0,CCCCCCCOCCO,2,1.846882162,CCCCCCCOCCO
10683,0.5747716719949725,0.7373289875340647,0.0063857162651675,0.2800585513175201,0.4474452098900995,0.0,0.01109276770675,0.0309188188853724,0.3530550864255241,0.3110345395644509,0.0182982050323845,1.0,0.4817984274499101,0.357184394047361,0.1821079680509311,0.949752914806519,0.0,0.5292984567815128,0.0057937177852409,0.0779086385573766,0.715187739726097,0.0103605389184842,0.0133921083225354,0.1687753940883701,0.0345428495674741,0.0123889882138591,0.0175704398813768,0.5354074932443809,0.1400453177613846,CN(C)CCC(c1ccccc1)c1ccccn1,2,2.6648407830000003,CN(C)CCC(c1ccccc1)c1ccccn1
118,0.4436973971276976,0.9409703470114282,0.0423484233654664,0.0315957977240065,0.5198275594110443,0.0792538984171732,0.1359165238124161,0.0439075501308378,0.3456000307645333,0.4729976139678315,0.1339746991102497,1.0,0.5515706289457686,0.3607710254431788,0.1326592057570708,0.8462431825851423,0.03347742769764,0.4103579760562122,0.0414324455379752,0.0,0.856938494107578,0.0,0.0488944040629493,0.1635479578811723,0.0404746742252927,0.0,0.1745516957997731,0.4878399310986034,0.0,CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O,2,2.097253404,CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O
12480,0.5769776243928997,0.9368636821226596,0.0107009244046794,0.2591286515565115,0.4911541803675543,0.0,0.0125991383867812,0.0258805895575799,0.3253980241590203,0.3377365384591625,0.0474637397507181,1.0,0.4665908576817582,0.3558345550426267,0.1818420558158973,0.9431449716260202,0.0053748415262029,0.5034918398193472,0.0097088773549325,0.0,0.7231020478620291,0.0208601163312768,0.0124306823145442,0.2131421069806101,0.0349164124699611,0.0112819549522427,0.0177829907886371,0.5348754186706328,0.1017323967819995,CC(C)=CCC(C#N)(CCN(C)C)c1cccc2ccccc12,1,2.884303886,CC(C)=CCC(C#N)(CCN(C)C)c1cccc2ccccc12
12184,0.5769660178651697,0.7541579870677325,0.0130723094281359,0.3174506362473893,0.416320884827158,0.011719501361781,0.0125097581627079,0.0072497633910528,0.3252546017572748,0.3527665337074049,0.0095658209163945,1.0,0.5403395918664424,0.3558608867841796,0.2481369324183237,0.9432607590180292,0.0,0.3751311210811601,0.0118604191735062,0.0,0.8535875600708591,0.0246018744816055,0.0120428045339043,0.1863919857817235,0.0479013483916122,0.0104719470304945,0.03475717545757,0.4882212264531241,0.0719257170732646,COc1ccc2cccc(CC#N)c2c1,2,1.855497798,COc1ccc2cccc(CC#N)c2c1
7619,0.4415755232431106,0.9381527782279012,0.0135157069617371,0.2417867919560894,0.4957715772222707,0.0237243870493498,0.0109173527843916,0.011754967018168,0.3472708118968055,0.3235412945584721,0.0875879453628142,1.0,0.4618816805743482,0.3574907560183785,0.1674861216809923,0.9512093970168845,0.0,0.5194920841627537,0.0122627107990158,0.0539789362881981,0.8558135950287679,0.0870451651340681,0.0115747202760428,0.2728111819771429,0.094244677014991,0.0748762156564177,0.0348147875275388,0.4879714954138286,0.0,CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C,2,1.832026867,CC(=O)C1CCC2C3C=CC4=CC(=O)CCC4(C)C3CCC12C
966,0.5747669567811713,0.9349760756446692,0.0104119242265286,0.262138999454495,0.3516607483046683,0.0346731887198399,0.0053125509483297,0.0447882488409757,0.3472660735993954,0.3970747539366369,0.0295314241124171,1.0,0.5351123041827937,0.3624325991103583,0.100137196164994,0.9753450396687092,0.0,0.4184063650970316,0.0094466694204486,0.0302896683678868,0.8565460586141681,0.0,0.0189418941000571,0.0149057371868254,0.0072535438822354,0.0,0.0348393002912948,0.4879543013262608,0.119171204072431,CC(=O)OC(C)C[N+](C)(C)C,2,2.329701542,CC(=O)OC(C)C[N+](C)(C)C
4139,0.4401957316415139,0.5099524290042363,0.0153170094419921,0.3216413221334305,0.312211514660581,0.0360730931208359,0.0074235659107994,0.031939880131129,0.3417794755090897,0.3284516774093066,9.134120781371808e-05,1.0,0.5372881108321136,0.3604081595524979,0.1227423945211071,0.9653837508141035,0.0,0.3764000248377421,0.0138970205276485,0.0,0.8534763779069557,0.0,0.0185466813528966,,,0.0,0.034768396441913,0.4881890146501901,0.0,C=COCCOCCO,2,1.428249825,C=COCCOCCO
1717,0.5736001698365085,0.741224627356839,0.0281438666640273,0.2606429681254003,0.4781521416419042,0.0479352866455109,0.0110034532782946,0.0486642050678706,0.3491581371515747,0.4079934825964106,0.0726240029423552,1.0,0.5861461540538778,0.3572155339991609,0.197297935352012,0.9498888802840344,0.0058740282821991,0.4129379547530217,0.0255347425513191,0.1090422417162523,0.8565668452191176,0.1112771656653945,0.0320094161419285,0.2049823225075828,0.1401111639669332,0.1091266800998592,0.0348432656201413,0.487931323327847,0.0614604114214518,O=C(OC1CC2NC(C1)C1OC21)C(CO)c1ccccc1,2,1.981388025,O=C(OC1CC2NC(C1)C1OC21)C(CO)c1ccccc1
13158,0.5959013903749193,0.7500399915456318,0.0617114353015696,0.2605164526320216,0.5131800951570107,0.0824645860211489,0.0063010711220106,0.0582806177712078,0.3468281798777941,0.4769289375285904,0.0669516728516835,1.0,0.7001178945107129,0.3616305274644447,0.2129584712334126,0.9713258957732316,0.0532985971067881,0.4134081485922127,0.0559903737361038,0.0908690051036606,0.8574618801619804,0.0484519159201206,0.0763526676601909,0.0656383383449039,0.1492546136497052,0.0225995512658719,0.0348965310167627,0.487863118431856,0.1507926195911805,CC(=O)OC[C@H]1O[C@@H](n2ncc(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O,3,1.491,CC(=O)OCC1OC(n2ncc(=O)[nH]c2=O)C(OC(C)=O)C1OC(C)=O
7209,0.5777791615092893,0.9349975625519916,0.0289396068805795,0.2701204155065714,0.4229777885543244,0.0,0.0092942285194891,0.0167244459819904,0.3252503266748322,0.3590431028502457,0.0389142321660431,1.0,0.5696072662083895,0.3586570670414464,0.1866377963944908,0.9572239595834026,0.0,0.5407651025981163,0.0262567123435282,0.0271096853185327,0.7231166310317838,0.0063445084526332,0.0322165973172062,0.0521474068576111,0.0072535438822354,0.0054076901935295,0.0178482850053042,0.5347867699155473,0.3790110143447208,CC(C)(C)/N=C(\NC#N)Nc1cccnc1,1,2.8929669610000004,CC(C)(C)N=C(NC#N)Nc1cccnc1
6213,0.4416863169322704,0.9585361214141302,0.0375423108137532,0.2374384233838224,0.5235489071159933,0.0616266582411716,0.010898619126996,0.0457525283943397,0.3488583771777264,0.3655788432533718,0.0859107549575813,1.0,0.5165065205838099,0.3575186854536,0.1701375631315769,0.9513114660752408,0.0292913344308713,0.5321992473106516,0.0340618882563172,0.0732679372434588,0.8558181802805549,0.098177909391012,0.0291595334007409,0.2590228543765338,0.1359746185059049,0.0719538929542194,0.0348232585756944,0.4879714641377893,0.0,CC1CC2C(C(O)CC3(C)C2CCC3(O)C(=O)CO)C2(C)C=CC(=O)C=C12,2,2.029357105,CC1CC2C(C(O)CC3(C)C2CCC3(O)C(=O)CO)C2(C)C=CC(=O)C=C12
1970,0.5766550936337465,0.7555878309551205,0.0371385023456521,0.2789211811909449,0.5452660796539222,0.0353011962482369,0.011417747631203,0.0619021204559028,0.3491046014403185,0.4104496808863722,0.0279555612722805,1.0,0.6112273146928042,0.3568686637253626,0.203018298523966,0.9483043923730158,0.0,0.3763017857918533,0.0336955155259423,0.1889679315053095,0.8556890083575184,0.0414307468799056,0.0528994417572886,0.2575785266445214,0.1245628390927531,0.0282860669949019,0.0348097219340699,0.4880023925103066,0.2086024091736451,COc1cc2nc(N3CCC(N(C)C(=O)c4ccccc4)CC3)nc(N)c2cc1OC,2,2.624798609,COc1cc2nc(N3CCC(N(C)C(=O)c4ccccc4)CC3)nc(N)c2cc1OC
6453,0.573600370601042,0.9365758645414608,0.0608246402343672,0.2482416837251337,0.4454071482318134,0.0884386327809174,0.0075987455645931,0.0926222113141188,0.352439127201635,0.3539196333605156,0.0626819758274534,1.0,0.6097161311442564,0.3603957835934016,0.1299397540708356,0.9652748417556408,0.0554034255133416,0.6639356615681204,0.0551857904850846,0.0264315859727644,0.7125593811440273,0.0186980567753171,0.047178316758303,0.0892593226461427,0.0701041921780055,0.008550308946055,0.0347914600445774,0.4882576375183104,0.0701114563391806,OCC(CO)NC1CC(O)(CO)C(O)C(O)C1O,3,1.426919786,OCC(CO)NC1CC(O)(CO)C(O)C(O)C1O
3979,0.574517851640483,0.9410166189874916,0.0366198855876006,0.0319091359130783,0.5001880100796695,0.0326887160952503,0.1359211064570423,0.0207763704071097,0.3456765369965254,0.4249301395252265,0.0368463398433003,1.0,0.7342338489280265,0.3572025158629397,0.252532066036987,0.8463195136771974,0.0099489743934044,0.5265138041772737,0.0362349814119717,0.024880933399369,0.8557343236293752,0.0410724330900432,0.0501000648721795,0.1813439501515928,0.147074688976212,0.0140928653272865,0.204001790210944,0.4879326612038026,0.1558699721448637,Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C,3,1.688232299,Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C
6598,0.4420992897951621,0.9374170351623108,0.0227755893822126,0.0298968266552847,0.2693948746824149,0.035508052294682,0.1358006210791079,0.0221289187727753,0.3494554037417811,0.4306614429519343,9.134120781371808e-05,0.8262952636408554,0.7746009468308658,0.3641037514417914,0.1972470189941814,0.8680933648232435,0.0075394442534882,0.5739169277624362,0.0241877839837646,0.0257235867297421,0.8536860735444723,0.0,0.0290921118147548,,,0.0,0.2040017819537025,0.4881293976677187,0.0,O=P(O)(O)CCCl,2,1.609621461,O=P(O)(O)CCCl
2056,0.0960927772397299,0.7051010685137383,0.0,0.0377318897378948,0.2688426195880703,0.0,0.1416495426747565,0.0190341658660676,0.3524658694710766,0.1958746910040197,9.134120781371808e-05,1.0,0.6322821427865296,0.3674066447926737,0.2143969759504723,0.8320981614441662,0.0,0.6747221348239734,0.0321438192561196,0.0,0.1481423221454736,0.0,0.0251588744272249,,,0.0,0.1747498886782665,0.8019457255707674,0.0,CSP(SC)SC,1,3.215045564,CSP(SC)SC
1339,0.5736809331721562,0.9366013414734552,0.02182149290366,0.2631171834538142,0.4659660807979114,0.0118621935246749,0.011319319800552,0.0126500513786984,0.3490308574258093,0.3529266569752268,0.0279555612722805,1.0,0.5353431444996499,0.357125317923808,0.1944824886895785,0.9494633902140388,0.005497857406268,0.5533021491890096,0.0197984949982938,0.0,0.8556422677416008,0.0108307534027855,0.0180190445822932,0.1452966282456183,0.0131805639594216,0.0139625960406593,0.0348051486337385,0.4880207374389803,0.1154406373059457,CC(Cc1ccccc1)(NC(=O)CN)c1ccccc1,2,2.436164265,CC(Cc1ccccc1)(NC(=O)CN)c1ccccc1
9351,0.5747162774843508,0.9402098686836584,0.0554603218591025,0.0331467505797227,0.5331116620334762,0.0848798113649088,0.1359014580565066,0.0313242683105779,0.3449388978870874,0.5533877507955373,0.0088237253238037,1.0,0.7134114942103255,0.3569365292351836,0.2786825568768082,0.8473948425047114,0.02064379631807,0.5045637821257074,0.0563387870189112,0.0271096853185327,0.855989394087319,0.0240001529812373,0.0675917960211859,0.3026186665929463,0.0770862049367514,0.0174996530675205,0.1745621778019796,0.4877607468804439,0.0440067406919462,O=S(=O)(O)Oc1ccc(C(c2ccc(OS(=O)(=O)O)cc2)c2ccccn2)cc1,3,1.640885986,O=S(=O)(O)Oc1ccc(C(c2ccc(OS(=O)(=O)O)cc2)c2ccccn2)cc1
6268,0.4422707405653501,0.7071283162627429,0.0104119242265286,0.2753903347864848,0.3670889997460329,0.0235816948864559,0.0072306349985066,0.0127756549743119,0.3473116363020423,0.3914807104860157,0.0686389859456524,1.0,0.4669148854654289,0.3607714844895537,0.1070075998095087,0.9672666314659378,0.0,0.4102353391146159,0.0094466694204486,0.0302896683678868,0.8565172047435387,0.0,0.0120783098178151,0.0543052532032471,0.0048356959214902,0.0,0.0348392855986437,0.4879543480782542,0.0,CCCCC(CC)COC(C)=O,2,1.626610202,CCCCC(CC)COC(C)=O
10068,0.5757746322826793,0.7288367542205653,0.0191215186365525,0.3107132792297737,0.4022846985419838,0.0243535917590549,0.0050512865019686,0.0677812666312252,0.3548183566914564,0.3648807121313535,0.0095658209163945,1.0,0.6135492278913839,0.3626623691237597,0.1380667756529573,0.976723697758578,0.0,0.4962177567022224,0.0173488263501014,0.1145268778211588,0.8532398408298028,0.0188507852378826,0.0338372139311832,0.0328238994952954,,0.0176298392973493,0.034756774323443,0.4882139250127986,0.2864654488747504,OC1=NCCCN1CN1CCOCC1,3,1.521255798,OC1=NCCCN1CN1CCOCC1
4156,0.4429185894335365,0.9410142039855636,0.0282824283932777,0.030904711965145,0.4132846279075739,0.0453228064925242,0.1359830288089681,0.0260922575110525,0.3455403016615651,0.428163036394207,0.0175316273635084,1.0,0.7303376827714347,0.3570468918295424,0.2670268721723945,0.8447487905849319,0.0156893621670801,0.5182979324553476,0.0286704620965858,0.0273674705566632,0.8557355231838641,0.0150297937445158,0.0354675461820582,0.0656496956522161,0.0823457121221682,0.0045344860777466,0.2040017867433266,0.4878747300030506,0.0,Cc1c(S(C)(=O)=O)ccc(C(=O)O)c1Cl,3,1.599703584,Cc1c(S(C)(=O)=O)ccc(C(=O)O)c1Cl
10345,0.6042927351042751,0.9409854068461696,0.0346839802846453,0.0297591400230356,0.4380882902723595,0.0445393532441467,0.1360859889514305,0.0250340573263599,0.3415925067049689,0.4830158696936665,0.0073150520623366,1.0,0.8240671394806119,0.3567974323046768,0.3600281137031073,0.8460503357293173,0.0147240799712164,0.3972195530469987,0.0344785474398807,0.0976527189370906,0.8559606786535726,0.0259185590438408,0.0419565092023081,0.1565352500283235,0.0701041921780055,0.0097704595929938,0.2040283834629516,0.4879332655299195,0.1334969784177413,[N-]=[N+]=C1C=Cc2cc(S(=O)(=O)Cl)ccc2C1=O,2,1.924086978,[N-]=[N+]=C1C=Cc2cc(S(=O)(=O)Cl)ccc2C1=O
2800,0.4401829912980848,0.511701686997529,0.0153170094419921,0.3109086094175773,0.364918723312859,0.0360730931208359,0.0059329468921488,0.0386186782718051,0.3524254231335832,0.2850989045662415,0.038731355634728,1.0,0.4904793461839067,0.3619094689952344,0.0983189638066513,0.9728201117846952,0.0,0.4933419602303933,0.0138970205276485,0.0867105110487778,0.8534049232417834,0.0,0.0188250912987646,,,0.0,0.0347681015593174,0.4881890766095305,0.0,CCCCOCCOCCCO,3,1.533494208,CCCCOCCOCCCO
4975,0.5735986979605789,0.7356856569123966,0.0115204180605316,0.271024530004632,0.4120241039413326,0.0118621935246749,0.0109697665900714,0.0125247675606097,0.3473055921987952,0.3093001396344476,0.039656327758634,1.0,0.5060992662386721,0.3572361719593839,0.1563037390922716,0.9500038081359308,0.0,0.5229856866304317,0.0104523984842226,0.0264315859727644,0.8556370609172055,0.0051802694592421,0.0122621183444757,0.106300003620358,0.0406773778846502,0.0069812980203296,0.0348050635912774,0.4880211032197394,0.0832366701527097,CC(=O)CNC(c1ccccc1)C(C)C,1,2.960208547,CC(=O)CNC(c1ccccc1)C(C)C
11907,0.5736000250499227,0.9349735834048336,0.0287891684316791,0.2695887957558281,0.433883472783087,0.0379022711918217,0.0111585212411001,0.0277641248902588,0.3524394646133718,0.3475332046810286,0.0576701923631538,1.0,0.5570614639488555,0.3570614315956956,0.1476626121120722,0.9490893359974544,0.0060587090966886,0.6154621795087598,0.0261202205420161,0.07720192077497,0.7122719246271025,0.01366484520812,0.0239536364164803,0.1332844245146256,0.0426752498792811,0.0052359735152472,0.0347538559392619,0.4882607849006245,0.0714415720756818,CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,2,2.559425985,CC(C)(C)NCC(O)c1ccc(O)c(CO)c1
10504,0.4408601797069462,0.938216642877158,0.0146162829826401,0.015631064855595,0.4720656631036984,0.044768921152345,0.1438134924890671,0.0288113273122733,0.3513119133606143,0.3824828271755688,0.0068524357328659,0.778597055819575,0.7495725966907192,0.3572760354853498,0.2401067239768721,0.8233403098788462,0.0113026467915718,0.5252909429548173,0.0615362511449147,0.1244145486618046,0.8538534309696199,0.0051802694592421,0.0644019732556263,0.0612533319278681,0.0145070877644708,0.0069812980203296,0.1749371962867593,0.4881530929951381,0.0,COP(=S)(OC)SC(SP(=S)(OC)OC)c1ccccc1,1,3.184,COP(=S)(OC)SC(SP(=S)(OC)OC)c1ccccc1
6873,0.57406372167163,0.7431209888246336,0.0147983926839406,0.3522832738236087,0.4037894099398925,0.0237243870493498,0.0109704709281593,0.0120055346543455,0.3488990447244001,0.394896345409246,0.0103079165089854,1.0,0.6007696603693202,0.357209326920463,0.2560528527108777,0.9499018962681306,0.0,0.5382408167460566,0.0134264830013828,0.053162224019951,0.8558446217046307,0.0366900599449397,0.019075446846414,0.1353219511321714,0.0299713482818298,0.0167247899127425,0.0348149689120683,0.4879716162513111,0.0985194056287064,Cc1ccc(N2C(=O)C=CC2=O)cc1,2,2.421042856,Cc1ccc(N2C(=O)C=CC2=O)cc1
9507,0.4423512415978237,0.7438371145457725,0.0257289336685207,0.286892756860232,0.4900744906224693,0.0596547880072919,0.0124908131875972,0.0451613495211923,0.3490994077607436,0.4014497635454407,0.0190403006249754,1.0,0.5399929074474233,0.355894098423883,0.1902357329946819,0.9434197490995044,0.0,0.3751125376264964,0.0233436899480971,0.0,0.8565557559924373,0.0246018744816055,0.0309463549696336,0.2171454049459673,0.0794975898013985,0.0104719470304945,0.0348461982527499,0.4879228439859766,0.0,COc1ccc2cc(C(C)C(=O)OCCOCCO)ccc2c1,2,2.698110095,COc1ccc2cc(C(C)C(=O)OCCOCCO)ccc2c1
5470,0.5747361932242196,0.9410463920634152,0.0369286802985015,0.0322035927121687,0.4772582433588016,0.0320905086442613,0.1359464004087185,0.0182125365278415,0.3457597840874243,0.4558763209739313,0.0175316273635084,1.0,0.7248996105056594,0.3571708863110933,0.281629939365077,0.8448026181021336,0.0100431069485116,0.5505406831496915,0.0466586447800865,0.0492196822288101,0.8550264030080245,0.0519140026035038,0.0437303708788412,0.1766769615620434,0.1086952685115288,0.0340858917979934,0.1745537568036524,0.4879631407094127,0.1146679355045767,Cc1ccc2nc(-c3ccc(N)cc3)sc2c1S(=O)(=O)O,3,1.709736231,Cc1ccc2nc(-c3ccc(N)cc3)sc2c1S(=O)(=O)O
8193,0.996522990421106,0.9361513799891614,0.0113541439854312,0.2758474797418206,0.4164286597971625,0.032587057488373,0.0660854552479182,0.0101390340728975,0.3531241814589033,0.5009933094511683,0.009205005846731,1.0,0.8128971106114149,0.3573591942784112,0.3763511764602128,0.9505020952490584,0.0119117249191058,0.5746175782764029,0.0103015391246565,0.0,0.9966163984900402,0.0501838567207952,0.0422350384309849,0.0612533319278681,0.0768312661215753,0.0141305353580117,0.2040106030835081,0.4131886520666699,0.1709715830602804,FC(F)(F)c1nc2c(Cl)c(Cl)ccc2[nH]1,0,4.289976715,FC(F)(F)c1nc2c(Cl)c(Cl)ccc2[nH]1
7439,0.5959622333377095,0.9368265784267606,0.0283220174587778,0.266602979373468,0.5304328534420502,0.0460870040075247,0.0115939056641645,0.0345157550476903,0.6191334248657425,0.4002957102304952,0.0272950146459084,1.0,0.6248313774999819,0.3567641461874573,0.2425600182723044,0.947656878405735,0.0057442031551818,0.3763918711890406,0.0256963775794256,0.0235634225427433,0.8558323688729021,0.0761219672757004,0.0481978853018516,0.2244730804258251,0.0405249852132854,0.0424013467665046,0.0348183506271845,0.4879859132131103,0.13856255642716,c1ccc(OCC2COC(Cn3cncn3)(c3cc4ccccc4o3)O2)cc1,2,2.576801896,c1ccc(OCC2COC(Cn3cncn3)(c3cc4ccccc4o3)O2)cc1
4835,0.574056734682973,0.7478178521026464,0.0184524634296007,0.2903815451006804,0.4981556656299106,0.0354438884111308,0.0660859358514935,0.0248547411026337,0.3488924347230616,0.4200075172443955,0.0294397524574623,1.0,0.6497173097880455,0.3572652480290354,0.2521282612441173,0.9501210451499849,0.0119220905913562,0.4119562169381177,0.0167417970223235,0.0492196822288101,0.8565821022308168,0.020597102299143,0.0372225977785032,0.2205760930144471,0.1046176188081829,0.0122172715355769,0.2040106093471127,0.4879127572239262,0.0581346176097273,CCOC(=O)C(C)N(C(=O)c1ccccc1)c1ccc(Cl)c(Cl)c1,2,2.37343882,CCOC(=O)C(C)N(C(=O)c1ccccc1)c1ccc(Cl)c(Cl)c1
13025,0.574260666864918,0.9389107267396712,0.0719016607612977,0.2469576872967715,0.552425696159311,0.0987570325603943,0.0117662990858355,0.0805537746635182,0.3489088185233395,0.4343578438844427,0.0452273302842094,1.0,0.6336886891466541,0.3566611873415236,0.2158540572947967,0.9471136682726106,0.0750779678586087,0.5302566899671814,0.0652358973437976,0.0502703799302867,0.8560132865644134,0.0572852996731268,0.0597169005118023,0.1295696862395795,0.5063421058595584,0.0195409191859877,0.0348442329832115,0.4879714848151314,0.0729615831328333,C[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(=O)/C(=C(/N)O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21,2,2.346783143,CC1c2cccc(O)c2C(O)=C2C(=O)C3(O)C(=O)C(=C(N)O)C(=O)C(N(C)C)C3C(O)C21
1854,0.5958569468352157,0.9378604143900422,0.021120766444308,0.0157233282472464,0.4439880942077197,0.0223844605761725,0.1437061902871881,0.0233071174122857,0.3490301188524543,0.4144580052603842,0.039412778555756,0.8916201851673117,0.7578089707993871,0.3589596935127305,0.2017006678534577,0.823501424917434,0.0056513233957859,0.489562031498005,0.043300228084984,0.0265388823119662,0.8557076748076504,0.0161929921688284,0.0527611757665863,0.0444849502353617,0.0048356959214902,0.0036275888621972,0.1749161543441634,0.4880012089037451,0.1462886138530694,CCOP(=S)(OCC)SCn1nc(C)ccc1=O,0,3.835852565,CCOP(=S)(OCC)SCn1nc(C)ccc1=O
6824,0.1421164055077366,0.7411096219349229,0.0,0.3166909764753722,0.4146392357748917,0.0,0.0116462281607276,6.257541731269304e-05,0.3545076401436804,0.2964977982937042,0.029998971518738,1.0,0.3893901712940543,0.3568097955090258,0.201767165340823,0.947910656130804,0.0,0.5792672357301272,0.0,0.0,0.5938195013289553,0.0250125535704988,0.0,0.1753791585674936,0.0426752498792811,0.012091962873991,0.0028804270421557,0.7851144676396971,0.0,Cc1ccccc1Cc1ccccc1C,2,1.713121216,Cc1ccccc1Cc1ccccc1C
10557,0.5762315779027489,0.9412363148254864,0.0150953106751915,0.028159296882945,0.4485472944344737,0.0112944136475237,0.1357933202575534,0.0274388724129722,0.3516503171094399,0.3929174806888165,0.0205244918101572,0.8719764240841391,0.6299659252396688,0.3574732167143644,0.1909103952253705,0.8684113368285221,0.0073881569537505,0.5066420330046142,0.0172195183276162,0.1346888830405095,0.8536869067324633,0.0181567607287929,0.0346624259449427,0.0564821819753035,,0.0182209710204718,0.1650796073585265,0.4881797257339969,0.2191402341728257,CCN(CC)P(=O)(c1ccccc1)n1ccnc1,2,2.545,CCN(CC)P(=O)(c1ccccc1)n1ccnc1
12367,0.5736094049593683,0.7417857316399054,0.0219323422870603,0.3341293945709834,0.4821708129273406,0.0354438884111308,0.0115254266115973,0.025237847117609,0.3488882190439788,0.3809938031691748,0.0205244918101572,1.0,0.562050534588546,0.3568954699299202,0.2131358615375978,0.9483090020599266,0.0,0.5046355933699229,0.0198990679046712,0.1024619347411771,0.8558463808229141,0.0188451146673621,0.0248846167875297,0.216841868110732,0.0794975898013985,0.0122172715355769,0.0348180376241037,0.4879711645463028,0.057326287541108,CCOCC(=O)Nc1ccc(C(=O)c2ccccc2)cc1C,2,2.1153389380000003,CCOCC(=O)Nc1ccc(C(=O)c2ccccc2)cc1C
9254,0.5747135224625539,0.74008676606379,0.0198697519745046,0.3051865460811896,0.4738133000953324,0.0244962839219488,0.0115836053949132,0.0162971983125401,0.3473609852178602,0.3936744570274391,0.0379892600421372,1.0,0.5368644407056574,0.3568125129417757,0.2111997529565838,0.9479420867146012,0.0059250464290919,0.5363462367969963,0.0180276934681489,0.1066476543518681,0.8556547241509775,0.0103605389184842,0.0179284289128616,0.2179714867097881,0.0300724354353799,0.0123889882138591,0.0348385991679616,0.4879528160821315,0.0599253827192068,O=C(O)CCCCC=C(c1ccccc1)c1cccnc1,2,1.905186593,O=C(O)CCCCC=C(c1ccccc1)c1cccnc1
10330,0.5743108205873189,0.737315758401303,0.088386547635543,0.2674904553501948,0.6151145345311447,0.1090754323398713,0.0079563199781513,0.0943194405438041,0.3470430824504955,0.4049004563216641,0.2224362359046525,1.0,0.5774986502865564,0.3607323110134879,0.1320340149261098,0.9671008859750586,0.0842276414888523,0.5494277287488216,0.0801925252779223,0.0280895348853616,0.8565322776665462,0.0,0.0854304873330668,0.1871940010780403,0.3450232154481576,0.0,0.0348803853135423,0.4878853229671384,0.1302554917036237,CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)NC(CC(C)C)C(O)CC(=O)N[C@@H](C)C(=O)NC(CC(C)C)C(O)CC(=O)O)C(C)C)C(C)C,2,2.53523334,CC(C)CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(C)C(=O)NC(CC(C)C)C(O)CC(=O)O)C(C)C)C(C)C
70,0.4426065061887452,0.7266041638888319,0.0375423108137532,0.2861663838270361,0.3152030065407961,0.0616266582411716,0.0058602674467366,0.0337878830109066,0.346833769839586,0.4394146437419008,0.0185727532186544,1.0,0.610085807459044,0.3619150807714313,0.1916294944043178,0.9723433053309416,0.024282016993068,0.5809701889831957,0.0340618882563172,0.0,0.8558315090240955,0.0,0.0280653872479735,0.0307370380080616,0.0239506741958061,0.0,0.03485924068924,0.4878636711257844,0.0,O=C(O)CC(O)C(=O)O,3,1.245146826,O=C(O)CC(O)C(=O)O
9273,0.5740567316233502,0.7590195752089713,0.023654466636315,0.290353158633955,0.4830881675653246,0.0463723883333125,0.0112290967255112,0.0253631309356977,0.3488648566586079,0.4241890526471341,0.039656327758634,1.0,0.584164261605995,0.3569948431532078,0.2063544870963433,0.9488609888236702,0.0119220905913562,0.3794629423846343,0.0214615398430344,0.0,0.8566437606031738,0.0269725124676638,0.031825917601628,0.1501709236384453,0.1262851811080662,0.0095111279882747,0.0348515837070561,0.4878985308257503,0.0631493596275008,COC(=O)C(C)N(C(=O)c1ccco1)c1c(C)cccc1C,2,2.505931813,COC(=O)C(C)N(C(=O)c1ccco1)c1c(C)cccc1C
5943,0.4394277575172509,0.7395709601826661,0.008008867950672,0.2288615469115016,0.3209050782801613,0.0126340903972739,0.2092161179816005,0.0052246875684245,0.3543451502614699,0.3514778601457022,9.134120781371808e-05,1.0,0.6773267710175536,0.357458559827837,0.3718374779439148,0.9502750748411916,0.0,0.625804099928018,0.0072663924857671,0.0195670613903706,0.7122057929135921,0.0179449798006093,0.0174063856853451,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.5909052739682513,0.4883122514988994,0.0,Oc1ccc(Br)cc1Br,1,3.702266783,Oc1ccc(Br)cc1Br
6286,0.4413980380905888,0.7272486543877696,0.0067578534808685,0.27718999094743,0.3850618284226775,0.0118621935246749,0.0078967828882841,0.0059087712177403,0.3491552932626652,0.2954687431928576,0.0955782338862133,1.0,0.4275137932016021,0.3607088384026047,0.1139025092694431,0.966847495468852,0.0,0.5207186643618362,0.0061313553995079,0.0539789362881981,0.855638510270758,0.0125062767852494,0.0058474940120099,0.0860656319994788,0.0145070877644708,0.024776892701235,0.0348050411014819,0.4880211844072653,0.0,CCCCCCCC1CCCC1=O,3,1.464853846,CCCCCCCC1CCCC1=O
10216,0.4394267205582651,0.7060793893070243,0.008008867950672,0.2699953298515319,0.1611874666934929,0.0126340903972739,0.1358646722633079,0.0103302915141737,0.3456152977630563,0.3151851902560621,0.0103079165089854,1.0,0.6819447711684015,0.3637013280637574,0.2012711326295737,0.8452469465300471,0.0,0.6488212762684271,0.0187927659345198,0.0302896683678868,0.7121636426484621,0.0,0.0107786748347025,,,0.0,0.17451215221262,0.4883122895640888,0.0,CC(O)=S,1,2.580468784,CC(O)=S
12796,0.5815991541438865,0.939147999444032,0.0490152219956847,0.0295952327979527,0.6294836137017406,0.0694413628345733,0.1357862719724918,0.0798704822728261,0.3472155931063209,0.4523636472487946,0.0586052871757957,0.8209909981038526,0.6150020513283995,0.3570350825240747,0.2034333468403926,0.8681699343134927,0.0300993548639358,0.4126503180133839,0.0479948276791005,0.2957254287531279,0.9952031943833536,0.0624597131791574,0.0793843617461536,0.4699479387808397,0.1820421404004215,0.0471144146448353,0.1650809861663798,0.4852828594349739,0.1067115331792752,CC1=NC(C)=C(P2(=O)OCC(C)(C)CO2)C(c2cccc([N+](=O)[O-])c2)C1C(=O)OCCN1CCN(C(c2ccccc2)c2ccccc2)CC1,1,3.557775631,CC1=NC(C)=C(P2(=O)OCC(C)(C)CO2)C(c2cccc([N+](=O)[O-])c2)C1C(=O)OCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
7677,0.098171029123603,0.3049049991972882,0.0,0.2514088237127624,0.0,0.0,0.6410879786175172,0.0098501514193333,0.2463405926454837,,9.134120781371808e-05,1.0,0.3896827263819437,0.3672602675481105,1.0,0.4873217466865968,0.0,,0.0,0.0,0.7133533521060769,0.0,0.0049839481641874,,,0.0,0.1399492948354415,0.801882057946051,0.0,[C-]#[Si+],2,1.302081885,[C-]#[Si+]
11006,0.5758763323712366,0.9378651504183488,0.0211682733229082,0.021242313536949,0.4542770132178181,0.0335766908642588,0.1429066543103844,0.0234966303542498,0.3515741407281796,0.4702728028984331,0.0599066018296624,0.8733866141925111,0.6903621168580427,0.3596694452211632,0.1719291908087944,0.826988817572936,0.006668792743928,0.4666916355912602,0.034255850290045,0.1289899628742173,0.8541237172669148,0.01366484520812,0.0464781641251141,0.039770111768074,0.0426752498792811,0.0031415841091483,0.1748346636124734,0.4882695078354906,0.1333817987311622,CCOP(=S)(OCC)Oc1cc(C)nc(C(C)C)n1,1,3.116020239,CCOP(=S)(OCC)Oc1cc(C)nc(C(C)C)n1
6805,0.5765164760056731,0.7649898736401191,0.025127179872919,0.3195635832250362,0.4479927446644151,0.0118621935246749,0.0097909477214881,0.0221368770507047,0.348901814678244,0.4465167787891472,0.029998971518738,1.0,0.6258663940087307,0.3582316283956453,0.2072377136713593,0.9551736241219634,0.0,0.473806956682318,0.0227977227420484,0.0828510900923551,0.8558587322640178,0.0276419261339603,0.0326113683666332,0.1224171985000225,0.0654095241471157,0.0078247811925409,0.0348151251354869,0.4879704980354034,0.2172269293831082,CCCNC(=O)c1cnc2c(C)cccn2c1=O,1,2.99172567,CCCNC(=O)c1cnc2c(C)cccn2c1=O
9649,0.5736096083190627,0.9378600084241964,0.0292404837783804,0.0157232733053622,0.4934498263235665,0.0578283489873034,0.1437063496934766,0.0388741823923562,0.3488669497922071,0.4647720304851897,0.0292568759261472,0.8871596194136125,0.7095898376462152,0.3571897763458252,0.2052246857065948,0.8235000675047252,0.011699385704943,0.4619910396086847,0.0506671934771286,0.0622072743309023,0.8567128574611086,0.0094099417609976,0.0569413158824687,0.1266579204276644,0.0427692057931648,0.0060459814369954,0.1749161608126154,0.4879054900855658,0.0517996566947081,COP(=S)(OC)SCC(=O)CNC(=O)Oc1cccc(C(C)C)c1,1,2.95719366,COP(=S)(OC)SCC(=O)CNC(=O)Oc1cccc(C(C)C)c1
12268,0.574053324242745,0.7413270353535482,0.0197034778994041,0.3335019684015258,0.423999778892796,0.0362157852837298,0.0109300183467493,0.0365685932919509,0.3491291889661452,0.3951833006529711,0.0205244918101572,1.0,0.5810252125295093,0.3572408828851391,0.170035735159356,0.9499252447086768,0.0,0.3803501410946479,0.0178768341085828,0.0816021877400204,0.8556699468696686,0.01366484520812,0.0250211805775207,0.1117804136201414,0.0426752498792811,0.0052359735152472,0.0348087900406526,0.488004365860667,0.0822715579229493,CCN(CC)C(=O)c1ccc(OC)c(O)c1,2,2.049981186,CCN(CC)C(=O)c1ccc(OC)c(O)c1
5662,0.5760511178218628,0.7432557640733073,0.0220629862032106,0.1172619882080254,0.4884930402184655,0.0356930943030305,0.1356453052787366,0.0353301795494552,0.3489078955945563,0.3602123224305586,0.0763857252661736,1.0,0.6256204584412507,0.3599189904947509,0.1751640233837801,0.8493697800366667,0.0058740282821991,0.4659893241335138,0.0291050807277167,0.1033614372166921,0.8558600230034253,0.0160413042753415,0.0372173433321507,0.1702746340780994,0.0925901242724322,0.0090689721554932,0.2040017892302571,0.4877229095319868,0.0547654133332586,CCSC(C)CC1CC(=O)C(C(CC)=NOCC=CCl)C(=O)C1,2,2.381563581,CCSC(C)CC1CC(=O)C(C(CC)=NOCC=CCl)C(=O)C1
5990,0.4420996409398583,0.9385727442260376,0.0227755893822126,0.0301409219225351,0.3398833024598953,0.035508052294682,0.1358009624646367,0.0099559285874069,0.3495259273773332,0.4530626959209382,9.134120781371808e-05,0.8162130302816404,0.6778352537054728,0.3574732172282495,0.2376078400246516,0.867980316528779,0.0075394442534882,0.5794913206745406,0.0241877839837646,0.0,0.8536872086417424,0.0044862449501523,0.023862098277945,0.0392661070671372,,0.0069812980203296,0.1650834038237804,0.4881293344141744,0.0,O=P(O)(O)c1ccccc1,2,1.654844596,O=P(O)(O)c1ccccc1
12906,0.4417941938685064,0.9390598800259512,0.0281319899443773,0.2482301464007929,0.5017076913383643,0.0706023924964739,0.0660274673425528,0.0451489577215486,0.3488914502330507,0.4310777229010316,0.0465286449380761,1.0,0.6128179408929618,0.3571952662916798,0.2178191652345977,0.949539375028677,0.011618231437381,0.376741337650978,0.0255239668827786,0.1397109906509772,0.8559676689109048,0.0785207634120362,0.0437261765325499,0.1203541002756745,0.1942743828671537,0.02722951560846,0.2040017879515492,0.4879714853021235,0.0,COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(OC)CC(=O)C[C@H]1C,3,1.549966474,COc1cc(OC)c2c(c1Cl)OC1(C2=O)C(C)CC(=O)CC1OC
7508,0.5752511449847268,0.7583385243032458,0.0167184623606959,0.3291664158767429,0.3405797208320749,0.0126340903972739,0.0095578614657838,0.0098415002797441,0.3490259640595279,0.4340713042940236,0.0103079165089854,1.0,0.6261547830535111,0.358393686589232,0.1902499676248324,0.9554939167918982,0.0,0.4435252648851594,0.0151685494154199,0.0844804205683139,0.8556611208535558,0.0195360195360195,0.0185050424244532,0.0379734386122595,0.0345428495674741,0.0040557676451471,0.0348069993147323,0.4880106099457432,0.1301423850782917,Cc1c(O)c(=O)ccn1C,2,1.842248606,Cc1c(O)c(=O)ccn1C
7400,0.9966814185020428,0.936151329385003,0.0113541439854312,0.2758498205487069,0.4164542417222401,0.0543117624806218,0.0107441643974901,0.0101390340728975,0.3530980829281163,0.5013066656056344,0.009205005846731,1.0,0.707796367603286,0.3573470568956475,0.3282245173779224,0.950725248055467,0.0289357017686975,0.5794686726432396,0.0103015391246565,0.0265388823119662,0.9967191443278216,0.0500414288301921,0.0422558513740636,0.0703616016236294,0.071686106072974,0.0141305353580117,0.0608862961299431,0.4131091568441409,0.1709511200158377,Fc1cc(F)c2nc(C(F)(F)F)[nH]c2c1,0,4.950031806,Fc1cc(F)c2nc(C(F)(F)F)[nH]c2c1
6612,0.5744901530026902,0.9356422742948888,0.0,0.2530493886433018,0.4864645459438793,0.011091493833384,0.0660275172339898,0.0310583896178483,0.3524298909143842,0.340269898334103,0.1065369047799759,1.0,0.4508953576533948,0.3572443967458497,0.1278515821361486,0.94991033430124,0.0,0.5243123411418754,0.0,0.0219728006738215,0.5763191762871078,0.0125062767852494,0.0135213390211224,0.0922759307202098,0.0048356959214902,0.0060459814369954,0.2040017871192931,0.5354780250275915,0.0628226509378513,CCCCCCC[N+](CC)(CC)CCCCc1ccc(Cl)cc1,1,2.871218201,CCCCCCC[N+](CC)(CC)CCCCc1ccc(Cl)cc1
3751,0.4422700229717278,0.7078532676717171,0.0104119242265286,0.2995910931707577,0.4054766471647939,0.0235816948864559,0.0082571274247271,0.0127756549743119,0.3417154709508195,0.4121809625460379,0.0861037541776324,1.0,0.4594845966091582,0.3596653433898442,0.1169609309652168,0.961740376498196,0.0,0.4139804597549863,0.0094466694204486,0.0265811120099755,0.8565196685378856,0.0,0.0122586604031678,0.0285041298671685,,0.0,0.0348392836131982,0.487954322192306,0.0,C=CC(=O)OCCCCCCCCCC,3,1.5167849780000002,C=CC(=O)OCCCCCCCCCC
4563,0.4423143513457459,0.751821389079914,0.0215245749124091,0.3253148518836654,0.4571527054552955,0.0363584774466237,0.0116515301593137,0.0171051647851753,0.3472816080498771,0.4261552006456554,0.0197823962175663,1.0,0.5243848211777805,0.3567870704633643,0.2418014416728599,0.9477381572826898,0.0059250464290919,0.5350909311355718,0.0195291032847829,0.048677497658882,0.8558309919263946,0.0163169677066537,0.0173422844876994,0.2244136318697184,0.1007608521160168,0.0122172715355769,0.0348431022857295,0.4879126532582056,0.0,CCc1ccc(C(=O)c2ccccc2)c(C(=O)O)c1,2,1.756960731,CCc1ccc(C(=O)c2ccccc2)c(C(=O)O)c1
1503,0.4399154871726527,0.7051255433859057,0.00365407074566,0.2753907992459667,0.351335674097782,0.011719501361781,0.0074968511057887,0.0067413735579888,0.3417737770918844,0.3186612949077685,0.0584224106444807,1.0,0.4264165177321695,0.3604076147802351,0.1010859028750363,0.965377038371147,0.0,0.3737728758026223,0.0033153140209407,0.0,0.8533589535971892,0.0,0.0064135125545236,0.0478435346444765,,0.0,0.0347526016707357,0.4882403797024127,0.0,C=COCC(CC)CCCC,2,2.063539065,C=COCC(CC)CCCC
11183,0.4429404823080871,0.750550083362945,0.0312357726795859,0.3009038388477239,0.5820143682631632,0.0707450846593678,0.0113781784590173,0.0382018140883105,0.3488873006552643,0.4425548302530092,0.2012817018657847,1.0,0.4835546276133731,0.3569078995340783,0.1379731622325378,0.9483195132272496,0.0177751392872759,0.4137540357703866,0.0283400082613458,0.0,0.8571631816794119,0.0103605389184842,0.0377384185253464,0.3114968210486858,0.0962106536458378,0.0052359735152472,0.0348766882364391,0.4878635238557557,0.0,CCCCCCCCOC(=O)c1ccc(C(=O)OCCCCCCCC)c(C(=O)OCCCCCCCC)c1,2,2.298329179,CCCCCCCCOC(=O)c1ccc(C(=O)OCCCCCCCC)c(C(=O)OCCCCCCCC)c1
2302,0.4421485231009676,0.9385575852959052,0.0277360992893762,0.0295373481624588,0.3034654127169379,0.0472275536564631,0.1358006596633486,0.0220350153440332,0.3494798712804013,0.4692944408220806,0.02793973457779,0.8213894967177242,0.680567553893885,0.3625043893823674,0.1749375876392306,0.8680873335165383,0.0133411614306623,0.5253088805356276,0.0286884215441532,0.0,0.8537959816910909,0.0414421556739368,0.0298695839571094,,0.0145070877644708,0.0742240418620448,0.1650834023014689,0.488087386031012,0.0,C[C@@H]1O[C@@H]1P(=O)(O)O,3,1.294966683,CC1OC1P(=O)(O)O
640,0.4435447432181383,0.7671137328041856,0.0171618598942971,0.3135448159367165,0.4409487327457537,0.0218569998443633,0.0123163394947625,6.257541731269304e-05,0.3490323058864598,0.4579842583103226,0.0307410671113289,1.0,0.5348602682304017,0.3560819140354623,0.2457421634448269,0.944227512171485,0.0,0.3676362826245676,0.0155708410409295,0.0980044762268939,0.8580486620361347,0.0562672413314682,0.0193748728472935,0.1287009156196192,0.1694229344163484,0.0204548359342624,0.0348860876538503,0.4877641193840193,0.0,Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1,3,1.3583616509999998,Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1
7424,0.5761541915850554,0.7674859257715674,0.0241136997961163,0.3235341199942521,0.4685980834368853,0.0,0.0114269440831421,0.0097176174564247,0.3491059325597355,0.4294699070709356,0.0205244918101572,1.0,0.5808127418986464,0.3568527094557247,0.2358318290567276,0.9482430258352378,0.0,0.4835965004508732,0.0218781990265979,0.024880933399369,0.8556886234939619,0.0411379764648241,0.0260977002942741,0.192526995599804,0.1167411261623289,0.0140026465988907,0.0348054192021199,0.4880198206449552,0.1893660284067985,Cc1ccccc1-n1c(C)nc2ccc(N)cc2c1=O,1,3.645612191,Cc1ccccc1-n1c(C)nc2ccc(N)cc2c1=O
8258,0.4394275828674991,0.7391188472026822,0.008008867950672,0.2741938591258315,0.2991212361387174,0.0126340903972739,0.1355731880138617,0.0052246875684245,0.3543465752026088,0.3424487182712238,0.0073150520623366,1.0,0.6202473878658852,0.3574572284448357,0.2571662150057262,0.8506936771250285,0.0,0.6247552683737136,0.0212029237980639,0.0214165510182173,0.7122055753620948,0.0146520146520146,0.0115931275885542,0.0554854058182344,0.0145070877644708,0.0060459814369954,0.1744982631439852,0.4883122546985569,0.0,Oc1ccccc1S,1,2.8505705210000003,Oc1ccccc1S
12999,0.4399987281850992,0.9352090004515716,0.011662938696332,0.2657021761895414,0.3917841047832096,0.0243535917590549,0.0112558904479717,0.0108867060429725,0.3540841408786056,0.3825298339052033,0.0484803835295788,1.0,0.5055086404785324,0.3569835568727909,0.1794735031880835,0.948702506935144,0.0,0.3878787990922281,0.0105817065067078,0.0524282837148027,0.8539577980468228,0.0578027392257451,0.0125708496355688,0.0832281087273516,0.0575264994862477,0.0280963668963592,0.034757508800943,0.4882121138993117,0.0,Cc1ccc(O)c2c1CC(C)(C)O2,0,4.171801998,Cc1ccc(O)c2c1CC(C)(C)O2
6644,0.5760990494588938,0.9412042227723452,0.0424394782161167,0.0315781271301122,0.4563384552784469,0.0325460239323564,0.1359127128478823,0.0258356470900243,0.3468773735030959,0.4281890660386628,0.0073150520623366,1.0,0.7511059167035053,0.3574441216350155,0.2420092480457994,0.8463992540211679,0.0099489743934044,0.3930539595589165,0.0415150589967852,0.0514198157113353,0.8550571719621203,0.0213495499074952,0.0512969027301943,0.1109422942398845,0.0215683802248714,0.0096735702991928,0.1745499577181569,0.4879703049639373,0.2573807842952981,COc1cc(NS(=O)(=O)c2ccc(N)cc2)ncn1,3,1.447637042,COc1cc(NS(=O)(=O)c2ccc(N)cc2)ncn1
8094,0.577140120541672,0.7043394715880157,0.0188364773649517,0.2859956454492908,0.2920513742951754,0.0,0.0070224300845909,6.257541731269304e-05,0.3251260476656246,0.3046500200961963,0.0292568759261472,1.0,0.5477532620785761,0.3607746791061428,0.1837366804905151,0.967773399761143,0.0,0.5003764334805401,0.017090210305131,0.0539789362881981,0.7232552816008463,0.0,0.0112821465585401,0.0329918196889288,,0.0,0.0177938302315863,0.5348319087901628,0.2654568245700074,CC(C#N)CCC#N,1,2.711783134,CC(C#N)CCC#N
9266,0.4423346818224283,0.937938184178681,0.0171697777073972,0.2565385416216902,0.5001025966790474,0.0354438884111308,0.0107540964138974,0.0181134609416756,0.3488891880855583,0.3994831221731069,0.0886045891416749,1.0,0.485779791734247,0.3579783528936401,0.1698533155867069,0.9535678849057762,0.0,0.4178622465223396,0.0155780248199565,0.0502703799302867,0.8566082872450416,0.1742653314975991,0.018534485494478,0.1768339303522716,0.1685005765982811,0.1896779152694886,0.0348439485347229,0.4879130940681356,0.0,CC(C)=CC1C(C(=O)OC2CC(=O)C(C3C=CCC3)=C2C)C1(C)C,2,2.367252798,CC(C)=CC1C(C(=O)OC2CC(=O)C(C3C=CCC3)=C2C)C1(C)C
3003,0.142661698246014,0.731162382613042,0.0,0.3420714836831829,0.3897503728477042,0.0,0.011777372581788,6.257541731269304e-05,0.3548197112315843,0.3055604239618291,0.0103079165089854,1.0,0.3892328517010441,0.3566235361723047,0.227446622747837,0.9469996605809012,0.0,0.5836853083427005,0.0,0.0,0.5884390412957347,0.0167359490870049,0.0,0.1511418179779746,0.0190096627068851,0.0130272794573251,0.0029128626025483,0.7848162862117898,0.0,Cc1ccc(-c2ccccc2)cc1,2,1.815993555,Cc1ccc(-c2ccccc2)cc1
3841,0.5958538760048688,0.7612270579872045,0.02547556364932,0.3240122035931272,0.4773376527374333,0.0362157852837298,0.0113869537475516,0.0278247128390446,0.3473612972448278,0.4595858536811019,0.0097486974477096,1.0,0.617558598561246,0.3568994592621231,0.2469933781592642,0.9484574509463428,0.0124829422817768,0.4137373189346943,0.0231138090192345,0.0,0.855676100723415,0.0487052513461005,0.0325388776991845,0.1950647302607859,0.0502375193054813,0.0253795221285933,0.0348409353347655,0.4879368253286046,0.1301834040987876,O=C(O)COc1nn(Cc2ccccc2)c2ccccc12,2,2.371528094,O=C(O)COc1nn(Cc2ccccc2)c2ccccc12
1015,0.1778837418619732,0.494889799727604,0.0,0.2274583798599507,0.1572283478293697,0.0,0.2091793448564173,0.0054506833047608,0.3417001880200047,0.2321780830000494,9.134120781371808e-05,1.0,0.5267123638910837,0.3597057674319304,0.2050212318437971,0.961835783521738,0.0,0.6796906205496784,0.0,0.0233178474462912,0.4335866930052399,0.0,0.0055000528951301,,,0.0,0.5908965410346722,0.7897418895558042,0.0,C=CCBr,1,2.886803158,C=CCBr
513,0.4422882699027144,0.7299425853454081,0.0184207921772006,0.3201084423765813,0.3863420181572656,0.0362157852837298,0.0109179796296756,0.0179377671254238,0.3491406437608166,0.4194911013119308,0.0197823962175663,1.0,0.5471564197897221,0.357254050742982,0.1940822604968649,0.9500133760265492,0.0,0.4145752023016925,0.0167130619062157,0.0,0.8565240007513802,0.0115556796277628,0.0182220716034064,0.1045765082670896,0.0190096627068851,0.0060459814369954,0.0348408766505889,0.4879419914547077,0.0,CCCOC(=O)c1ccc(O)cc1,3,1.25571859,CCCOC(=O)c1ccc(O)cc1
12736,0.9965229392126792,0.9361513799891624,0.0113541439854312,0.2287223195645618,0.4164286597971623,0.032587057488373,0.209179516043107,0.0101390340728975,0.3531241814589033,0.5008915220178803,0.0194215811479027,1.0,0.7690607265196272,0.3571339568603203,0.3072479675257674,0.9492795027432144,0.0119117249191058,0.5689373613117462,0.0103015391246565,0.0195670613903706,0.9966163953001572,0.0501838567207952,0.0363791794296354,0.0612533319278681,0.0768312661215753,0.0141305353580117,0.5908965426025578,0.4131886529073282,0.1709715830602804,Cc1ccc2[nH]c(C(F)(F)F)nc2c1Br,1,3.63951606,Cc1ccc2[nH]c(C(F)(F)F)nc2c1Br
12288,0.4399137814024505,0.9361506038748332,0.00365407074566,0.2270820323085357,0.4791302047650283,0.011719501361781,0.2091794569035079,0.0121294814454369,0.3524256242838529,0.3072183000308232,0.1148017414896449,1.0,0.4610387094286975,0.3569735396400379,0.1422170338194228,0.9487022948760624,0.0,0.5004661208325921,0.0033153140209407,0.0522213511292172,0.8533591772451544,0.0078926759647591,0.0125078625771507,0.1274553095343743,0.0190096627068851,0.0060459814369954,0.5908965433664316,0.4882403536011085,0.0,CCCCCCCCOC(CBr)c1ccc(C(C)(C)C)cc1,1,3.169541598,CCCCCCCCOC(CBr)c1ccc(C(C)(C)C)cc1
6610,0.577167799251453,0.765289896881101,0.0239395079079158,0.2961637860149931,0.4483750098718407,0.0,0.0660665706074812,0.0051008047451051,0.3251945671558657,0.3942151431606164,9.134120781371808e-05,1.0,0.6365667374311804,0.3567787449096604,0.3910263323176093,0.9478137864847188,0.0,0.5138336940157477,0.0217201558880048,0.024338748829441,0.7233658773943245,0.0210977210881834,0.0299585061557103,0.180818952252414,0.1230345725155868,0.01002312375419,0.204010576761467,0.5348319085302972,0.1902303654024005,N#Cc1c(Cl)nc(Cl)c(C#N)c1-c1ccccc1,3,1.562863616,N#Cc1c(Cl)nc(Cl)c(C#N)c1-c1ccccc1
4123,0.5747186126922974,0.7539969578292197,0.0478513034699815,0.3280719115530213,0.5779007237056115,0.117480397943598,0.0112464112103971,0.0602924954201924,0.348888618041082,0.4483385025766558,0.0195893969975152,1.0,0.6045624093699133,0.3572328913607669,0.2159498414349398,0.9498464193429348,0.0118500928581839,0.3764390242164225,0.0434151685494153,0.0,0.8570911287440816,0.0367211798244599,0.0700371353448544,0.2819641089708866,0.1745747229790078,0.0137521692388858,0.034885707392681,0.487863527330629,0.0339790826586487,COc1cc(C(=O)OCc2cccc(COC(=O)c3cc(OC)c(OC)c(OC)c3)n2)cc(OC)c1OC,2,2.245122615,COc1cc(C(=O)OCc2cccc(COC(=O)c3cc(OC)c(OC)c(OC)c3)n2)cc(OC)c1OC
61,0.4401944336659318,0.5126102432777891,0.0153170094419921,0.3019948503252783,0.3929200193696393,0.0360730931208359,0.0066971517452358,0.0386186782718051,0.3524254231372613,0.2922852907300596,0.0576803150518898,1.0,0.4776024322790459,0.3612642045910884,0.0977585104916429,0.9696885581872944,0.0,0.4944978030662128,0.0138970205276485,0.0289035036829259,0.8534051044406183,0.0,0.0188170419989693,,,0.0,0.0347683983951377,0.4881890574969614,0.0,CCCCCCCOCCOCCO,2,1.841942293,CCCCCCCOCCOCCO
6558,0.4422978345167823,0.7532254307668951,0.0264296601278726,0.2181932372030906,0.4823511135977473,0.0488498756810038,0.4201485224506192,0.0164210811358595,0.3472684366876685,0.403990451934392,0.0095658209163945,1.0,0.7001786618908662,0.3572368481439179,0.417392914781596,0.8650953234821498,0.0059250464290919,0.414732365407322,0.0239794543919828,0.0,0.8556731340512325,0.0347805633385086,0.0474767525908539,0.1894837380797445,0.1498424198278682,0.0090689721554932,0.9999825375610044,0.4879303624388397,0.0,O=C(O)Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1,0,5.959989031,O=C(O)Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1
4439,0.5760875787174833,0.7133966257938124,0.0199568479186048,0.2944573119989468,0.3338920109842428,0.0,0.0056384788480646,0.0183022129970673,0.3524211563260839,0.3011357726770703,0.0587881637071108,1.0,0.4977651605749671,0.3621931083884147,0.0948769082202292,0.974419626927844,0.0,0.5493487067655739,0.0181067150374454,0.0528631719455289,0.7166775467675753,0.0,0.0185023838516658,,0.017271424783737,0.0,0.0176894049614236,0.5352338987646673,0.3482730197664896,CC(C)/N=C(\N)NC(C)C,2,1.6966536330000002,CC(C)N=C(N)NC(C)C
2218,0.5769663983723754,0.7291530645311984,0.0210811773788079,0.294279374650812,0.4365737853693621,0.0243535917590549,0.0110863545809841,0.0052246875684245,0.3253493860779711,0.3712993603175001,0.0090982735100735,1.0,0.5740753193163894,0.3572315099765731,0.2610984644472915,0.9499350539860276,0.0060587090966886,0.4115432151978602,0.0191268116592733,0.0,0.8539577277560656,0.0157544502136308,0.0183252096228637,0.172367972866246,0.0349164124699611,0.0130272794573251,0.0347568676090181,0.4882141514013347,0.0628487658585862,N#CC(O)c1cccc(Oc2ccccc2)c1,2,2.449569028,N#CC(O)c1cccc(Oc2ccccc2)c1
2940,0.5743075727000646,0.7540167239332118,0.0160810784061442,0.2980334052442285,0.4772327333385243,0.0237243870493498,0.0660274274105622,0.0191299208302789,0.3489222096554562,0.3881275717458439,0.0095658209163945,1.0,0.6517789759253664,0.3574089391651979,0.2692215360229336,0.9508317009126268,0.0,0.5101045776716024,0.0145902552037499,0.0776855870110055,0.8558327193687968,0.02037129732032,0.032317991509127,0.2221144379423308,0.0837562387264724,0.0122172715355769,0.2040017865771665,0.487970989690784,0.1311607970816325,CN1C(=O)CC(=O)N(c2ccccc2)c2cc(Cl)ccc21,3,1.700047165,CN1C(=O)CC(=O)N(c2ccccc2)c2cc(Cl)ccc21
3368,0.4437692991797262,0.9587765567728128,0.1057186405114907,0.233867167442844,0.6570025615886022,0.1953995027240152,0.0110360608939662,0.1335591752911283,0.3468509100893316,0.453019574861662,0.2565030373906423,1.0,0.5494181198428003,0.3576573867378149,0.1643135169457893,0.9520038113149392,0.1062896670846416,0.5196903107683928,0.0959178175679315,0.0258894014028364,0.8564506891226461,0.1176582540851379,0.0969158897286402,0.337565812658686,0.4327381934966556,0.0530339797259108,0.0349357932214873,0.4878636515764089,0.0,CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1,3,1.915369228,CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1
6793,0.5749438309667478,0.7426784626083405,0.0233140006730141,0.292623141332177,0.4678652676851812,0.0362157852837298,0.0113940488101358,0.0232032342163263,0.3491619625701794,0.394580449865549,0.0193148488112453,1.0,0.5857569288241865,0.3570104364270885,0.2561897589274761,0.948840065163297,0.0060587090966886,0.3955108140622683,0.0211526373448752,0.048677497658882,0.8556629179630388,0.033768162749247,0.0253329456470278,0.2021924159306642,0.1084841805237515,0.0150851323403774,0.0348085200768611,0.488005274954594,0.0635249147940997,CC1Oc2cc(C(=O)c3ccccc3)ccc2N=C1O,2,1.882904918,CC1Oc2cc(C(=O)c3ccccc3)ccc2N=C1O
8275,0.9965233159095142,0.936151943222678,0.0284328668421781,0.2758479931260681,0.4384299893251066,0.0447678512127941,0.0660272585602227,0.015115935560684,0.3472809070158073,0.5015880993072501,0.009205005846731,1.0,0.8996585501235268,0.3573390834780322,0.3515475930629414,0.9505891227459664,0.0224437502141896,0.5244900056570796,0.025796950485803,0.0530777646239325,0.9966659275704732,0.0479772054806909,0.0545302193795078,0.0703616016236294,0.071686106072974,0.0141305353580117,0.2040017855759049,0.4131884088526016,0.2255207958616018,O=[N+]([O-])c1cc(Cl)c2nc(C(F)(F)F)[nH]c2c1,0,4.430095006,O=[N+]([O-])c1cc(Cl)c2nc(C(F)(F)F)[nH]c2c1
1530,0.5751938877814842,0.9361866368763015,0.0112432946020309,0.263370642656417,0.4958275372849189,0.0126340903972739,0.0119569219966434,0.0413215328945594,0.3524412952130007,0.340485438119404,0.0755108363465,1.0,0.5061993341520264,0.3564202311591838,0.1636846294990732,0.946034728270089,0.0,0.4457380533187932,0.0102009662182791,0.2088949964146416,0.716623153045245,0.0757623043624881,0.0203881820414108,0.2672195957276356,0.1399420668643643,0.0370629432847595,0.0347353424366328,0.488312085428464,0.11952649273232,CN1CC(CO)CC2c3cccc4c3c(cn4C(C)(C)C)CC21,2,2.591700272,CN1CC(CO)CC2c3cccc4c3c(cn4C(C)(C)C)CC21
8691,0.4423243401735903,0.7544273665676249,0.0184207921772006,0.3268970283469878,0.3731245143960355,0.0362157852837298,0.0111661956862895,0.0184461569584878,0.3490373554277431,0.4305051977920736,0.0103079165089854,1.0,0.5597969873106867,0.3570366191372902,0.2076249197266738,0.9489468823119016,0.0059250464290919,0.4100504567592373,0.0167130619062157,0.0,0.8565210306033572,0.0154168328399009,0.0177764108730881,0.0716843065406138,0.0575264994862477,0.0052359735152472,0.0348422123187841,0.4879381441223844,0.0,COC(=O)c1cccc(C)c1O,2,1.636237077,COC(=O)c1cccc(C)c1O
12759,0.5740473607588548,0.7515948261047471,0.0049367564678635,0.2854749694149485,0.5028495438493301,0.011719501361781,0.0116439816465818,0.0138657597339222,0.3527240448195668,0.3414445935620729,0.0184810815636996,1.0,0.4917555949084777,0.3568942753555455,0.2255015080561948,0.948321914109252,0.0,0.3750951399495408,0.0044790862233077,0.0535126528546587,0.8535880674352242,0.0348199855094867,0.0139642168355336,0.3458332772808425,0.0894159678076787,0.0262233651809954,0.0347571990045199,0.4882211544732987,0.0599581101231932,COc1ccc2c(c1)CCN(c1ccccc1)C2c1ccccc1,2,2.49888372,COc1ccc2c(c1)CCN(c1ccccc1)C2c1ccccc1
10571,0.5753180341954234,0.9394705155355436,0.0076961143332211,0.0245761445740275,0.4779412400160033,0.0,0.6410038781802052,0.1305498658344384,0.3524210255090486,0.356709639735747,0.0179285172448015,1.0,0.5371984017153344,0.3641005156962021,0.115051533787884,0.4908750819389033,0.0169903616101367,0.512703796203436,0.0069826332142023,0.0,0.7130442520390626,0.0,0.0551469440873037,,,0.0,0.139930492369118,0.53553061844798,0.3417624021140353,CN(C)[Si](CC[Si](N(C)C)(N(C)C)N(C)C)(N(C)C)N(C)C,2,2.484,CN(C)[Si](CC[Si](N(C)C)(N(C)C)N(C)C)(N(C)C)N(C)C
1011,0.5911426001611815,0.7051655302818934,0.0129337476988855,0.3071677817370392,0.2754659032859279,0.0,0.0057752441903125,0.0183580028414777,0.3418459691885369,0.2458283851808489,0.0190403006249754,1.0,0.6391669325069643,0.3620777585232893,0.1395422652591476,0.9736762953065116,0.0,0.5634760960917256,0.0117347030405344,0.0572634389105794,0.8585998071473202,0.0089724899003046,0.0189488600107334,,,0.0108827665865919,0.0349000301760103,0.4858770312727207,0.3559648502643306,O=NN1CCCC1,2,2.046282669,O=NN1CCCC1
7809,0.4422709056535268,0.7078266018363907,0.0104119242265286,0.3015742672005383,0.365664597677613,0.0235816948864559,0.007453240124429,0.0060968568336358,0.3417756972866366,0.394007914185408,0.0671547947604707,1.0,0.4796836786201938,0.3604080124529245,0.1236183824113024,0.9653813569419376,0.0,0.4378094713109879,0.0094466694204486,0.0280895348853616,0.8565466857855685,0.0,0.012148865301533,0.031973301987738,,0.0,0.0348392903755921,0.4879543692738101,0.0,C=COC(=O)CCCCCCC,3,1.414,C=COC(=O)CCCCCCC
4761,0.4422539175141928,0.7431759206070616,0.0147667214315406,0.284967411888296,0.4479074003204845,0.0244962839219488,0.0125570107694152,0.0112589689847476,0.3473051107306847,0.4016186692368472,0.0394734512273189,1.0,0.4877382663668489,0.3558476744027635,0.1977847448210174,0.9432042121706348,0.0059250464290919,0.5577398710514875,0.013397747885275,0.0,0.855654433100642,0.025378033810533,0.011308188910022,0.2388848806468466,0.0627214503600532,0.0104719470304945,0.0348385797408896,0.4879529328090582,0.0,CC(C)Cc1ccc2cc(CC(=O)O)ccc2c1,2,2.384385676,CC(C)Cc1ccc2cc(CC(=O)O)ccc2c1
6903,0.5741830235590906,0.9412295377103364,0.0365565430828005,0.0315780033368929,0.4530167157864343,0.0445509096199252,0.1359127500518647,0.0244740613576885,0.3467533607421265,0.4406692988335939,0.0129112680725964,1.0,0.8884127037191533,0.3574733679335891,0.33356361463364,0.8463994078983225,0.0255631697933796,0.5548732062462469,0.036177511179756,0.0,0.85594874472986,0.0044862449501523,0.0601722144347784,0.05164678357687,0.0140064392381388,0.0069812980203296,0.2040281949465127,0.4879220561005082,0.1291770215295924,O=C(NC(=O)C(Cl)(Cl)Cl)NS(=O)(=O)c1ccccc1,2,2.140622415,O=C(NC(=O)C(Cl)(Cl)Cl)NS(=O)(=O)c1ccccc1
12219,0.5911491920838341,0.7365245530545987,0.0233456719254141,0.342447317878251,0.4125020841812825,0.0235816948864559,0.0106915165247615,0.0127128531765052,0.341823652975638,0.3603730548332506,0.0205244918101572,1.0,0.6550746187436824,0.357438751193645,0.204347302695981,0.950990976005544,0.0058633814946676,0.3794136285606377,0.021181372460983,0.0302896683678868,0.858624654154296,0.0094099417609976,0.0312995048613884,0.0870569235945622,0.0140064392381388,0.0060459814369954,0.0349020046621405,0.4858757563091991,0.1678931056319061,CCOc1ccc(N(N=O)C(C)=O)cc1,0,3.99629689,CCOc1ccc(N(N=O)C(C)=O)cc1
10721,0.575199913347306,0.7747256271236247,0.0136463508778875,0.2822960037974801,0.488906297391659,0.0235816948864559,0.0117243710495011,0.0360860956499654,0.3490400382175246,0.4373719138049155,0.0381721365734523,1.0,0.5657833178957312,0.3566295558740325,0.2056784835531165,0.9470548310261384,0.0,0.4112402186791565,0.0123812431529606,0.0771046938340405,0.8565226721820308,0.0732620478873015,0.027138725595281,0.2696530743001625,0.1421483996227011,0.0366873090503798,0.0348406686180275,0.4879502002293078,0.1293219802843825,CCN1CCc2c3n(c4ccccc24)C(C(=O)OC)=CCC31,2,2.101136148,CCN1CCc2c3n(c4ccccc24)C(C(=O)OC)=CCC31
4169,0.573670923836646,0.7728060489450138,0.0526059502365446,0.2183178173457889,0.4724981730763544,0.0616266582411716,0.4201126194212812,0.0470198756966453,0.3472227355468958,0.4330746605936598,0.0090982735100735,1.0,0.7979725157205408,0.3570587332830893,0.3191049760893722,0.8652740042357866,0.0244050328731331,0.55779704696224,0.0477290278551031,0.0442503996397877,0.8558312277103095,0.0167837217366845,0.0586201106534431,0.0548178533361924,0.2149456264441788,0.0034008645583099,0.9999738163142484,0.487907236063154,0.1112376704986042,Nc1c(I)c(C(=O)O)c(I)c(C(=O)NCC(O)CO)c1I,2,2.256600929,Nc1c(I)c(C(=O)O)c(I)c(C(=O)NCC(O)CO)c1I
583,0.4431241674090058,0.9356445828219018,0.042197984916566,0.2540211404876819,0.5324285385516433,0.1059035887447109,0.0085044058457471,0.0782746029323672,0.3415545392961231,0.4201266698076396,0.0197823962175663,1.0,0.5555629972688018,0.3596637003549806,0.1614070497146474,0.9617328371668746,0.0231499808134788,0.4162431002877664,0.038285950324168,0.1034326039502378,0.8572766022658278,0.0,0.0568601018812177,0.0834204959943921,0.0036267719411177,0.0,0.0348904801096995,0.4878635256289019,0.0,C=CC(=O)OCCOCC(CC)(COCCOC(=O)C=C)COCCOC(=O)C=C,2,2.087860484,C=CC(=O)OCCOCC(CC)(COCCOC(=O)C=C)COCCOC(=O)C=C
1344,0.3470317085432817,0.9999741796282235,0.0,0.2078814691131303,0.4947467213269739,0.0,0.0665992494741549,0.0482414439366988,0.3538257746720916,0.4135462729362182,0.0704179363892475,1.0,0.3873564029143604,0.358942060751186,0.6169293739041337,0.9574350158987882,0.0473067152795169,0.6860611781261435,0.0,0.0,0.610411067264511,1.0,0.0705630787067484,,,0.8839656076601832,0.2041000276397792,0.7882564886764971,0.0,ClC1(Cl)C2(Cl)C3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)C3(Cl)C1(Cl)C5(Cl)C24Cl,1,3.13585848,ClC1(Cl)C2(Cl)C3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)C3(Cl)C1(Cl)C5(Cl)C24Cl
12097,0.5956499396862702,0.9349752292660548,0.0149686256655911,0.2637228102685285,0.4852816434025508,0.0,0.0120983209815871,0.0169869340902757,0.3534045045636089,0.3665762778154744,0.0307410671113289,1.0,0.5040972751683205,0.3563037564096998,0.2050339220351558,0.9455204524890618,0.0,0.5469380909803965,0.0135809342504624,0.1000973133702174,0.7346243646724301,0.0268199345157409,0.0205359448518446,0.2099684830788006,0.0823457121221682,0.0157479711039731,0.0187728865822155,0.5276554709813401,0.1757050134396623,CC(C)(C)CNc1nnc(-c2ccccc2)c2ccccc12,3,1.56139658,CC(C)(C)CNc1nnc(-c2ccccc2)c2ccccc12
12186,0.5749476840275223,0.7400596262572767,0.0318731566341376,0.2695864631240782,0.4731139966160002,0.0604266848798909,0.0106999956934366,0.0488512371147396,0.3528747672161033,0.4385843438383378,0.0385383564146769,1.0,0.5940403873421076,0.3574500583938259,0.1745136377036725,0.9509614528046124,0.0181561160679105,0.3858784578178745,0.0289183024730159,0.0286317194552897,0.8540355782158487,0.0222733964948232,0.0385557014197146,0.1454231175677622,0.0579935585454475,0.0097483738157399,0.0347972248313554,0.4881472714058195,0.0583376410154549,CC(C)C/N=C(\O)OCC(O)C1COc2ccccc2O1,2,2.294223659,CC(C)CN=C(O)OCC(O)C1COc2ccccc2O1
9307,0.5732493041534952,0.9354421336852023,0.0914467823987014,0.2580009927574782,0.6153881928633536,0.1581264362418985,0.0105278100168186,0.1231240987565072,0.3471987967029789,0.4200775391858083,0.1847023394074341,1.0,0.5824303895940024,0.3578332247456605,0.1722692002742537,0.9529133878021506,0.0966103552774006,0.4156196756980703,0.0829690558718413,0.1670287864367838,0.856732183009976,0.0735083806440503,0.0860344308710562,0.4439951761455052,0.2653011240831255,0.0446033057529354,0.0349020784626685,0.4878636072206587,0.0233190762525388,CC1CC=CC=CC=CC=CC(OC2OC(C)C(O)C(N)C2O)CC2OC(O)(CC(O)CC3OC3C=CC(=O)O1)CC(O)C2C(=O)O,2,2.3871374380000003,CC1CC=CC=CC=CC=CC(OC2OC(C)C(O)C(N)C2O)CC2OC(O)(CC(O)CC3OC3C=CC(=O)O1)CC(O)C2C(=O)O
4162,0.5956548960871044,0.7541303174551188,0.0210534650329578,0.3101882640049884,0.4575268898181338,0.011719501361781,0.0112696593697968,0.0551457648457671,0.625355823973226,0.367689169982574,0.0095658209163945,1.0,0.5834165486062932,0.3568964179778111,0.1727889881370314,0.9484689631838816,0.0,0.4960662200800395,0.0191016684326789,0.1094585809086124,0.853240056342228,0.0411324840241638,0.0344263044985484,0.1076717365337012,0.0345428495674741,0.0260471640418445,0.0347525761171245,0.4882402047346263,0.2752780245523923,c1ccc2c(NCCCN3CCOCC3)n[nH]c2c1,2,2.45554773,c1ccc2c(NCCCN3CCOCC3)n[nH]c2c1
9356,0.5747460685166639,0.7679384178811118,0.0299847582097824,0.2834519397398427,0.53806184377164,0.047792594482617,0.0124158788363367,0.0502101021446601,0.3526823921087174,0.3901400762146026,0.0090982735100735,1.0,0.5772964697071787,0.3560843371234265,0.2103291290125067,0.944342533674738,0.0060587090966886,0.3782120358463209,0.0272049711750866,0.1285245095453759,0.8539682573016927,0.0665033237653076,0.0393514038245596,0.3056403194686229,0.0979971048339086,0.0325097413568545,0.0347805039909872,0.4881756074240481,0.0853604281139611,COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12,3,1.705951332,COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12
11806,0.5774265611434768,0.9361499629280844,0.0231081375324135,0.2659767342002856,0.4121714015469553,0.0230528101395801,0.0088417127278441,0.0305741503955916,0.3490191778541061,0.3968771199573978,0.038731355634728,1.0,0.6154425308401053,0.3591876764299602,0.1515214563159775,0.9594851504418964,0.0,0.447709021675727,0.0209658590901743,0.1118918561079073,0.8572736874221183,0.0234334843424854,0.0323879468554643,0.0268512759476997,0.017271424783737,0.005735721609601,0.0348578260962171,0.4869002393691874,0.2500038011664734,CN(C)C(=O)Nc1cc(C(C)(C)C)on1,2,2.525487005,CN(C)C(=O)Nc1cc(C(C)(C)C)on1
10201,0.3455089063916008,0.7469009773970491,0.0,0.24070653076787,0.3738548572876559,0.0,0.0662494288462149,0.0326762815340425,0.3543130021056768,0.3248865673076771,0.0476975008774749,1.0,0.6176325084941635,0.3607983249487608,0.3612174908061485,0.9664856091163252,0.0320233197019388,0.7104496516164622,0.0,0.0,0.455882638795398,0.0195360195360195,0.0347310036455688,,0.1323839235092896,0.0080613085826606,0.2040457539024411,0.7912202568751208,0.0,ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl,1,3.215668924,ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl
11518,0.4422695665107763,0.7078952449649357,0.0104119242265286,0.3036448619337449,0.365664597677613,0.0235816948864559,0.0086931682894202,0.0127756549743119,0.3491281935595985,0.4115296730494372,0.0584224106444807,1.0,0.4796836786201938,0.3592636069122545,0.1236183824113024,0.9598111634776568,0.0,0.4140010729530103,0.0094466694204486,0.0265811120099755,0.8565194675661187,0.0,0.0123389388197893,0.031973301987738,,0.0,0.0348392690634644,0.4879543660750931,0.0,CC=CC(=O)OCCCCCC,3,1.356030959,CC=CC(=O)OCCCCCC
9849,0.5750393645466982,0.7400228887372375,0.0256853856964706,0.0572591988525356,0.4238469142154567,0.0356175778327408,0.1356888597035187,0.0289168822893195,0.3523439524283507,0.4429686796283371,0.0187967514220974,1.0,0.6557743251409769,0.3572633731242098,0.1960594606842834,0.8488052831132405,0.0171316900143779,0.2613049887775911,0.0233041791634489,0.0551706017672559,0.9948840501165268,0.0103605389184842,0.031193549714526,0.0913391165215383,0.0239506741958061,0.0060459814369954,0.1745082518490038,0.4881871450853418,0.0722810104143589,CC[S+]([O-])Cc1ccccc1O/C(O)=N/C,1,3.20648766,CC[S+]([O-])Cc1ccccc1OC(O)=NC
257,0.5734166638458527,0.4913623220961189,0.0206021496862566,0.3221738971448267,0.1572283478293697,0.0,0.0036042629634678,0.0132945681030514,0.352017521867157,0.2134237424525317,9.134120781371808e-05,1.0,0.4877382663668489,0.3639319178863714,0.055443388364156,0.9830939892589452,0.0,0.7560757863838231,0.0186921930281424,0.0572634389105794,0.428320578366732,0.0,0.0110001057902603,,,0.0,0.0174368801145272,0.5357230459129194,0.5176414147547657,NCCN,2,1.836370366,NCCN
10400,0.5770282576602599,0.7615021654605227,0.0369326392050515,0.2809782499036532,0.440931637093096,0.0369876821563288,0.0077290608304092,0.0429675068625215,0.3526840941050403,0.4341291996027406,0.0372370417608103,1.0,0.6972328361261015,0.3599309040781304,0.2131964770055639,0.9639093006808448,0.0,0.4991733867560923,0.0335087372712415,0.0,0.8534800904277775,0.0621047336948708,0.0463221169144703,0.109852066129092,0.056942298091203,0.0298156631916239,0.0347630220585342,0.488206493338602,0.3084583489273855,OC[C@@H]1CC[C@H](n2cnc3c(O)ncnc32)O1,2,2.072306893,OCC1CCC(n2cnc3c(O)ncnc32)O1
13265,0.5756577837435384,0.7647055056168417,0.0361171044557493,0.2184445306589397,0.5180529175108964,0.0480779788084048,0.420112674808365,0.0612884201008107,0.3472076886646077,0.4027759414870803,0.0205244918101572,1.0,0.7265549103281195,0.3572412763584136,0.2635266265644182,0.8652743395308832,0.0117990747112911,0.4806312781207807,0.0327688080314649,0.1171325187348652,0.8558511616820532,0.022265712842704,0.0620639561700213,0.1438052756666862,0.1688029246999199,0.0138615413823352,0.9999738176797724,0.4879091070896991,0.1437575111975323,C/C(=N\c1c(I)cc(I)c(C(=O)NCC(C)C(=O)O)c1I)N1CCOCC1,3,1.676,CC(=Nc1c(I)cc(I)c(C(=O)NCC(C)C(=O)O)c1I)N1CCOCC1
2765,0.5752083941141708,0.9423314921931244,0.0381796947683049,0.0312131246722692,0.49264254489539,0.0445509096199252,0.1359440532272761,0.0430119763338551,0.3467601490064373,0.4338054983757943,0.0162303127096417,1.0,0.8311474517338874,0.3586796644982267,0.3118154639497603,0.8448911034009398,0.0275497656649389,0.5343174794165764,0.0477936818663457,0.0579415382563476,0.8559448390642522,0.0534002225994586,0.0639338958354416,0.0991653507553155,0.1194087072819421,0.0690063138411726,0.2040017963318375,0.4879221117486705,0.167691772045273,CN1C(C(=O)Nc2ccccn2)C(=O)c2sc(Cl)cc2S1(=O)=O,0,4.8121863010000006,CN1C(C(=O)Nc2ccccn2)C(=O)c2sc(Cl)cc2S1(=O)=O
9201,0.588235200532502,0.7585785708821752,0.0233892198974643,0.3204188074697089,0.4667886794961786,0.0471633897729119,0.011209460790623,0.044417835606629,0.3488878166391734,0.4774470684156133,0.0205244918101572,1.0,0.6261547830535111,0.3569952370893466,0.1902499676248321,0.9488617669797952,0.006048062309157,0.4331204366297281,0.0212208832456313,0.0311036371654511,0.8566177843122714,0.0283055187190935,0.0393168375216767,0.1286245068942466,0.0616756505584493,0.0137346120148877,0.0348469727376137,0.48790917997063,0.1392470587655688,COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O,2,2.175012746,COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O
9603,0.5751582239734916,0.7301877605792879,0.0051901264870642,0.2753817697466589,0.5323308466931989,0.0230189902985977,0.0112941361896515,0.0067413735579888,0.3524355910474719,0.4493180239961006,0.1331914818455309,1.0,0.4530999257489377,0.3570261356123885,0.1491264058224085,0.948964404663194,0.0,0.5085056818680458,0.0047089671521703,0.0530777646239325,0.8533597816417324,0.0199841225153863,0.0142147347041805,0.3101428793920947,0.0437343007299866,0.0352416337297921,0.0347526190963576,0.4882402486745042,0.0478764927339157,CCCCC(CC)COC(C[n+]1ccccc1)c1ccc(C2CCCCC2)cc1,1,3.198242385,CCCCC(CC)COC(C[n+]1ccccc1)c1ccc(C2CCCCC2)cc1
1195,0.5747603452042729,0.7631625774349265,0.0167976404916961,0.2979605942558131,0.5227927198053359,0.0235816948864559,0.0660275798619303,0.0361244062514629,0.3491448730978604,0.4590622819392577,0.0482058353433089,1.0,0.5926559021149101,0.3566783231079255,0.2228738034764664,0.9472237639589924,0.0,0.4277696646107581,0.0152403872056895,0.130726903430384,0.8565370495710748,0.0343539131071323,0.032378852984803,0.3914387085589061,0.1409639182386145,0.0220864735340812,0.2040017888525314,0.4879537176735583,0.0990960409208455,CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1,3,1.708013895,CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
8257,0.4399120693287519,0.5145823116389243,0.00365407074566,0.2980133835532389,0.4572642522021736,0.011719501361781,0.0073888223154761,0.0134201716986649,0.3524254231372968,0.2342897532517264,0.1626416874388703,1.0,0.3950453399316805,0.3609097961270707,0.0901354869434082,0.9679629443844484,0.0,0.492513580993767,0.0033153140209407,0.0578070073658518,0.8532393756661392,0.0,0.0064019626908017,,,0.0,0.0347525691489236,0.4882403604957038,0.0,CCCCCCCCCCCCCCCCCOCC,2,2.353754466,CCCCCCCCCCCCCCCCCOCC
2854,0.5740789342761776,0.9379894885578794,0.0183416140462004,0.2565983558464835,0.5205763683041412,0.0118621935246749,0.0126075241603205,0.0308352895099682,0.3473257578912714,0.3569946977701704,0.0758871788764607,1.0,0.4956027177861853,0.3558360226530702,0.1704028097468055,0.9431468511346076,0.0053748415262029,0.539992571044638,0.0166412241159461,0.0,0.8556455077536179,0.02720462478391,0.0187693771680855,0.2667794831520551,0.0531290427330158,0.0284891197810459,0.0348051959622396,0.4880205758661415,0.0910038699286915,CC(C)=CCC(CCN1CCCCC1)(C(N)=O)c1cccc2ccccc12,1,3.805861994,CC(C)=CCC(CCN1CCCCC1)(C(N)=O)c1cccc2ccccc12
12532,0.5760722117952317,0.7288319663078536,0.0200676973020051,0.1168266379394783,0.385743676893632,0.0238309007783555,0.1356888464622309,0.035383175993197,0.3490294412354897,0.4818181409343686,0.0180546558295065,1.0,0.7392339036357792,0.3623483795302879,0.2009156758472894,0.8489014883198901,0.006048062309157,0.545271187715391,0.0363822488820243,0.0811665270860909,0.8568391417917781,0.0125062767852494,0.0384298092331891,0.0241804687595953,0.0190096627068851,0.0471237616372252,0.1745106188259171,0.4876759226629283,0.1853664893493396,CNC(=O)ON=C1SCCSC1C,0,5.000629271,CNC(=O)ON=C1SCCSC1C
10380,0.4414132160936641,0.9579143615772956,0.0147667214315406,0.2383038967797004,0.4879301783496206,0.0244962839219488,0.0104256523952248,0.0167329018434002,0.3491042796841631,0.3172040781736309,0.1148017414896449,1.0,0.4554610625132194,0.357970109160216,0.1478628340466581,0.9535341771659648,0.0055595223406923,0.5261192920094349,0.013397747885275,0.0280895348853616,0.8556394202239952,0.1010481727631704,0.0116558121567633,0.2191548819679177,0.056942298091203,0.0860116654671577,0.0348063309652094,0.4880126077939971,0.0,C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,2,2.082725067,CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC2(C)O
9043,0.5771406452049506,0.7399006005582263,0.0188364773649517,0.3395180214360662,0.340340789041227,0.0,0.0111534470086038,6.257541731269304e-05,0.3251840941044613,0.3628439173450838,9.134120781371808e-05,1.0,0.5372881108321136,0.3570153421208978,0.3318311827469301,0.9490403371617092,0.0,0.5109033495065062,0.017090210305131,0.0,0.7233422949312365,0.0103605389184842,0.0115092709535457,0.0912074114891395,0.0145070877644708,0.0060459814369954,0.0177939612910564,0.5348318962541057,0.2166406546549529,N#Cc1ccccc1C#N,1,3.0107543710000004,N#Cc1ccccc1C#N
2390,0.5959027231140019,0.9378669801528384,0.0351867614164967,0.0307400599815263,0.4881992253423368,0.0565906058735635,0.135730527514334,0.0304943053860259,0.349001863165132,0.5709679791233072,0.0409576424125007,0.8219682418036741,0.6589620258014549,0.3591683098421172,0.1576365105034791,0.8698211413796425,0.0132827446906111,0.3865009838273667,0.0354483576085199,0.0308318529378149,0.8559142665339078,0.0166750357136659,0.059340011242446,0.0576666779755668,0.0388345480152746,0.0031415841091483,0.1650821929144757,0.4879592016826855,0.1116573559831926,COc1c(OP(=O)(OCC(C)C)OCC(C)C)cnn(C)c1=O,0,3.98569586,COc1c(OP(=O)(OCC(C)C)OCC(C)C)cnn(C)c1=O
1119,0.4413979572164959,0.7272479367181724,0.0067578534808685,0.2771905934270856,0.371243739744598,0.0118621935246749,0.007881644006938,0.0059087712177403,0.3491554918122183,0.2954205423596783,0.0861037541776324,1.0,0.4323979238298481,0.3607164316038845,0.1156962358123661,0.9668797598842536,0.0,0.5207193844199026,0.0061313553995079,0.0539789362881981,0.8556384647069105,0.0125062767852494,0.0058461499892731,0.0853521501553044,0.0145070877644708,0.024776892701235,0.0348050385452136,0.4880211925712824,0.0,CCCCCCC1CCCC1=O,3,1.430083004,CCCCCCC1CCCC1=O
3104,0.5736094411825119,0.7488991501238811,0.0231833567568637,0.3256239083872523,0.4918729948947657,0.0362157852837298,0.0124983902673978,0.017874965327617,0.3491419661912625,0.3935097948426913,0.0103079165089854,1.0,0.564306816219904,0.3559045593829562,0.2397873789586475,0.9434621222284456,0.0,0.3794041271308531,0.0210341049909304,0.024880933399369,0.8556617078736318,0.0353318902011331,0.0251652502997067,0.2706618298223077,0.0968625186908881,0.0166264489517376,0.034808585366086,0.4880048726259,0.0553826445619232,CCOc1ccc(NC(=O)c2cc3ccccc3cc2O)cc1,3,1.691682306,CCOc1ccc(NC(=O)c2cc3ccccc3cc2O)cc1
10061,0.4394231186868182,0.7702313043887189,0.008008867950672,0.0950606954512732,0.424508773553154,0.0126340903972739,0.1390725958059606,0.0177189593589549,0.3525888277963634,0.3762253330912116,0.0073150520623366,1.0,0.7982814860282953,0.357459448264244,0.4246017541074684,0.835008533944298,0.0,0.6349730705604906,0.0254413534239686,0.0251673370741379,0.7110151523252136,0.0185823582619016,0.0480675576112365,0.0317568621794759,0.1323839235092896,0.0034008645583099,0.2040370094660951,0.4883122477846197,0.0,OCCSSc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,2,2.098002798,OCCSSc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
12587,0.4399890124820005,0.7042495521612471,0.00730814149132,0.0488245089701778,0.2924617834393019,0.0219008117552745,0.6409576456734656,0.0221072645758503,0.3524258177424204,0.5174627827364159,0.0205244918101572,1.0,0.6697800034627912,0.3637467119760789,0.177921294923156,0.4913147445026483,0.0085298356307884,0.4848423080810309,0.0066306280418814,0.0578070073658518,0.8535343369331904,0.0,0.025176834473196,,,0.0,0.2040115875448398,0.4882797866118589,0.0,CCO[SiH](Cl)OCC,3,1.3900627280000002,CCO[SiH](Cl)OCC
1194,0.5956972503086122,0.7571784624585959,0.0359112413151487,0.2916180568907003,0.4269686022830589,0.0,0.0660855296508733,0.0154091670751988,0.3543536306810719,0.379738065638585,9.134120781371808e-05,1.0,0.7158552169636843,0.3571842278725012,0.3087022520765966,0.9495013607001608,0.0,0.5620639345831819,0.032582029776764,0.024338748829441,0.734895293686403,0.0308336656798019,0.043450093281904,0.0822742755281607,0.0962106536458378,0.0076694341023355,0.2040106030923087,0.5276515708114177,0.3732285803057334,Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1,1,3.096648934,Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1
4207,0.5771339158139124,0.7623101813820949,0.0613670104317187,0.2608310132967367,0.5620444900491242,0.0739753643126577,0.0124002595058354,0.0850977505711269,0.3526349719685809,0.4140340567222943,0.0453088792504282,1.0,0.6592784110708957,0.355962761715915,0.219171359443378,0.943746856214429,0.0369744572161932,0.3838049866381086,0.0556778793484311,0.052195141998033,0.8537211074229274,0.0986251087041184,0.0719914101957997,0.2937006821978785,0.168424655570394,0.0442300099643017,0.034790686153287,0.4881903585117165,0.1936780767610441,OCC1OC(n2cnc3c(NCC(O)COc4cccc5ccccc45)ncnc32)C(O)C1O,2,2.669764893,OCC1OC(n2cnc3c(NCC(O)COc4cccc5ccccc45)ncnc32)C(O)C1O
6676,0.5747141292225206,0.7124619048563302,0.013111898493636,0.3170523956143984,0.3568115699228228,0.0126340903972739,0.0098733238611735,0.016941715036893,0.3524353854618312,0.3042693030142164,0.0292568759261472,1.0,0.5423743605900272,0.3581851653575391,0.162199405706802,0.95484517259922,0.0,0.5269923676777138,0.011896338068641,0.1090122757228278,0.7151889183347453,0.0103605389184842,0.0124223014062176,0.0853357821174428,0.0048356959214902,0.0046831970833925,0.0347353091856838,0.4883122284711599,0.1148522162020421,CCc1ccc(CCO)nc1,2,1.547120349,CCc1ccc(CCO)nc1
4090,0.4408748262271149,0.5142916724891691,0.0342880896296442,0.3210591183767878,0.448041941413395,0.0838656876034529,0.0039936490413261,0.0905323774076498,0.3524254231372969,0.3043131081095957,9.134120781371808e-05,1.0,0.5390690907273128,0.3639676045234363,0.1146989443606634,0.9824243906278246,0.0,0.4946742004121038,0.0311093550762378,0.0,0.8538830333746809,0.0,0.0442924442868697,,,0.0,0.034806557815782,0.4881879901186886,0.0,OCCOCCOCCOCCOCCOCCO,3,1.4507182159999998,OCCOCCOCCOCCOCCOCCO
4694,0.5962009962306902,0.7716628279835247,0.0342524594706941,0.283420253804042,0.4634301513173254,0.035158504085343,0.0053250066650697,0.0526925365706448,0.348899031476254,0.4745778187635224,0.0560842068342812,1.0,0.6871264269284074,0.3627018409579889,0.193333883875004,0.9768110722831794,0.0,0.4741544959660068,0.0310770280706165,0.0,0.8560092706341105,0.1084001744454297,0.0528556582599166,0.1233949657588463,0.0393268795657312,0.0475013805693122,0.0348263363347072,0.4879697106948581,0.2183997388042361,O=c1n(CC2CO2)c(=O)n(CC2CO2)n1CC1CO1,1,3.032226994,O=c1n(CC2CO2)c(=O)n(CC2CO2)n1CC1CO1
948,0.5749787009582141,0.7120847565690451,0.010206061085928,0.3301811050159399,0.3204701572930655,0.0,0.0070805884271168,0.0101390340728975,0.3526843357688706,0.3208715750350093,0.029998971518738,1.0,0.5299655822266747,0.3606150256042835,0.1696892192780546,0.967401442311472,0.0,0.51594715998159,0.0092598911657477,0.0542193706370654,0.7158315489353924,0.0125062767852494,0.0132073668018021,0.0487920064683835,0.0048356959214902,0.0036275888621972,0.0175933621489831,0.5353626872355813,0.2762268398676402,CCc1cnc(C)cn1,2,2.132725619,CCc1cnc(C)cn1
5409,0.4399750747486899,0.9354299975864976,0.011662938696332,0.2612193811216143,0.5410040801082461,0.0243535917590549,0.011711497482936,0.0108867060429725,0.3527196616037525,0.3554477065124746,0.1943080571212463,1.0,0.4255411956110803,0.356626503124216,0.1230041184926495,0.9469404008913992,0.0,0.3824142552434336,0.0105817065067078,0.024338748829441,0.8539585937912211,0.032453630043566,0.0126510529808797,0.2191646557968658,0.1120452516907443,0.0089544531264267,0.0347569244579393,0.4882141402847845,0.0,Cc1c(C)c2c(c(C)c1O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2,3,1.7890939730000002,Cc1c(C)c2c(c(C)c1O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2
12576,0.4422115345944313,0.9378568085038662,0.0140659949721886,0.0244090345698205,0.3815725530250108,0.0336788742236962,0.139144706328734,0.0382072357972742,0.3513572414759942,0.4578304927977342,0.0103079165089854,0.8709761475000107,0.6439873024968937,0.363778480041842,0.1376263989205493,0.8419564606163922,0.0067472271147498,0.5382542893964577,0.0253731075232125,0.0873746114050403,0.8545907820003137,0.0,0.0386831339176718,,,0.0,0.1745784217877923,0.488120485677803,0.0,CC[SH](C)CCSP(=O)(OC)OC,0,4.400298283,CC[SH](C)CCSP(=O)(OC)OC
10866,0.4395088667580822,0.9363302475301748,0.0171381064549971,0.0569165285477491,0.2960039896622891,0.0238980764709598,0.1357080481820369,0.027628349915095,0.3524488726047733,0.3532827979430822,0.0275291355380874,1.0,0.5808098562297673,0.3612955751571693,0.123468291134217,0.8484249601753616,0.0158048182365974,0.2611785193984887,0.0155492897038486,0.0,0.994883632986901,0.0,0.0176323774976877,,,0.0,0.1745091601805538,0.4882778891524453,0.0,C[S+]([O-])C(C)(C)CO,3,1.134184696,C[S+]([O-])C(C)(C)CO
1491,0.5766404425790228,0.9412016269870744,0.0537698687622478,0.0315772886526683,0.5092571141314987,0.0208265225705754,0.2091796160577927,0.0384736549164787,0.3468429168922646,0.4263865515619207,0.0158038869754486,1.0,0.7999813431356994,0.3574723993940122,0.2610270425670548,0.8451058619186335,0.0099489743934044,0.541825856192443,0.0710260232395251,0.1220699227158927,0.8550226494453921,0.0255792222092507,0.0760930182672985,0.1127987262485322,0.0218552275992439,0.0259085624238864,0.5908965441746667,0.4879902837260899,0.2741604428982768,NC(N)=Nc1nc(CSCC/N=C/NS(=O)(=O)c2ccc(Br)cc2)cs1,3,1.775824266,NC(N)=Nc1nc(CSCCN=CNS(=O)(=O)c2ccc(Br)cc2)cs1
10750,0.443393064146073,0.940064590981091,0.0171697777073972,0.031706242430954,0.2993397642057884,0.0311759196087684,0.1359086578505883,0.0210662722512296,0.3469214155624602,0.4219537446171397,0.0190403006249754,1.0,0.6635593574212316,0.3620643787493944,0.1724966267164061,0.8463624040657473,0.0100431069485116,0.5401255372316968,0.0185880282322515,0.0,0.8554443706300275,0.0155408083777263,0.0251908920757574,,,0.0272069164664797,0.1745505486535389,0.4879657937063312,0.0,O=S1(=O)CCCCO1,1,2.435117812,O=S1(=O)CCCCO1
11263,0.4407665414281758,0.9354282325699304,0.0153170094419921,0.2661560735648984,0.3736780273080611,0.0360730931208359,0.0071413766011775,0.0306027962478323,0.3524379946890605,0.3239648714641136,0.0577618640181086,1.0,0.5048191033865701,0.3608107731839826,0.1143505040082547,0.9674144442686732,0.0057442031551818,0.5139524691895032,0.0138970205276485,0.0280895348853616,0.8545236005507275,0.0271827739710557,0.0190203875252988,0.0391450452989252,0.0036267719411177,0.0178767317879835,0.0347876937766897,0.4881663362373123,0.0,CC(C)CC1(C)OCC(CO)O1,2,1.801657272,CC(C)CC1(C)OCC(CO)O1
2153,0.996090441129876,0.7523296863244655,0.0365486252697005,0.0575538621263724,0.5134582320294989,0.0681471951512777,0.1356889959311271,0.0408374176729978,0.3524347467552221,0.5411405945009399,0.0259447955026895,1.0,0.7822299606161134,0.3573524199229489,0.2518274921160989,0.8488083079865155,0.0176554768367551,0.2715242777106951,0.033160323988434,0.129079098479,0.9956798730057956,0.0525354351893611,0.0642321776341615,0.1663003491967326,0.1021653664011263,0.0244786117254271,0.1745082585059006,0.4132237902452154,0.149016557018613,COc1ccnc(C[S+]([O-])c2nc3ccc(OC(F)F)cc3[nH]2)c1OC,2,2.71030432,COc1ccnc(C[S+]([O-])c2nc3ccc(OC(F)F)cc3[nH]2)c1OC
12285,0.5751609136589988,0.7698763651957587,0.0168530651833963,0.3072799147541297,0.4731271946390977,0.0473725820576526,0.0126758680456502,0.0120915713249961,0.354819822293335,0.4623655473054482,0.0192231771562905,1.0,0.5872708960027341,0.3557498727814838,0.2686380057445035,0.9428040338924408,0.0,0.4198833934235301,0.0152906736588782,0.075991706257546,0.854165582961269,0.0786955022618808,0.0271369650768052,0.2932964423994416,0.1576594515688309,0.0429103867117793,0.0347877920076894,0.4881677632842854,0.0714351365588628,Oc1cc2c3c(c1)c1cc4c(cc1c[n+]3CC2)OCO4,1,3.471089515,Oc1cc2c3c(c1)c1cc4c(cc1c[n+]3CC2)OCO4
10570,0.6057667965673013,0.7395195102551352,0.0110691027138304,0.3383849906805273,0.3716849515806901,0.0,0.0109587425830927,0.0193747825076058,0.3529480906281314,0.317811005364265,0.0103079165089854,1.0,0.5409805659698111,0.3572055683820255,0.1707010477021986,0.9498896960649696,0.0,0.5181134618336128,0.010042923079686,0.0616637058756298,0.7428589415799381,0.0125062767852494,0.0197380331785391,0.0554854058182344,0.0145070877644708,0.0060459814369954,0.0193486509491553,0.5239096123949571,0.3096098532695326,Cc1ccccc1/N=N/N(C)C,1,2.669,Cc1ccccc1N=NN(C)C
1713,0.5742299848521022,0.7406698016283442,0.0049367564678635,0.2699564879442185,0.4036601936585687,0.011719501361781,0.0109634624570945,0.0315426080321279,0.3529605432177206,0.3340725567617835,0.0377045891671313,1.0,0.5163128600218585,0.3572316141094842,0.1622586726033041,0.9499304811607382,0.0,0.3831910488360278,0.0044790862233077,0.0264315859727644,0.8537193227567673,0.0249713512826489,0.0134671729183359,0.1086105064064943,0.0479013483916122,0.0112819549522427,0.0347526548454004,0.4882403331708008,0.0901622502111274,CC1Oc2ccccc2CC1N(C)C,2,2.372099911,CC1Oc2ccccc2CC1N(C)C
6674,0.5769677775597859,0.959612363595952,0.0271383044003246,0.2391648846986922,0.55654843687089,0.047020697610018,0.0662886837973796,0.0171561778217746,0.3253580228532032,0.4224485434872214,0.0431738572245315,1.0,0.6228705048335331,0.3571847136771619,0.2705213854421135,0.9497024725056484,0.0216598219144344,0.379349231400058,0.0246224026148955,0.0524282837148027,0.8565980152100119,0.1830023361253891,0.0431999204095859,0.3129780575014044,0.0723840351606427,0.2222967885331964,0.2040149985372245,0.487929459525102,0.033021215120773,CCOc1ccc(C2(C(=O)OC(C#N)c3cccc(Oc4ccccc4)c3)CC2(Cl)Cl)cc1,3,1.808312724,CCOc1ccc(C2(C(=O)OC(C#N)c3cccc(Oc4ccccc4)c3)CC2(Cl)Cl)cc1
1614,0.5740452043140454,0.7276801620351355,0.0116946099487321,0.2746496462130517,0.4754548624984596,0.0235816948864559,0.0077028330241819,0.036560109782323,0.349177107122612,0.3929092128704058,0.1317072906603492,1.0,0.4929795963915356,0.3604561305399175,0.1296565470702802,0.965652534479764,0.0,0.4121639509464951,0.0106104416228156,0.0264315859727644,0.85654947182186,0.0197704806794818,0.0200917749826921,0.1926901752694942,0.0305022958324329,0.0575594634122567,0.0348393306116668,0.4879541718522697,0.0663898466038361,O=C(OC1CCC(N2CCCCC2)CC1)C1CCCCC1,2,2.069595585,O=C(OC1CCC(N2CCCCC2)CC1)C1CCCCC1
13135,0.4422722823957219,0.7508665603788439,0.0104119242265286,0.3178592120502761,0.4045581900052214,0.0235816948864559,0.0113898463014985,0.0060968568336358,0.3491556146452989,0.4273763942702837,0.0292568759261472,1.0,0.512167990599307,0.3568910268687518,0.2191811315916402,0.9482848874915204,0.0,0.4485306542519015,0.0094466694204486,0.024338748829441,0.8566167099386206,0.043832437092494,0.0126953471051196,0.1393785566223715,0.0615483608011545,0.0179323220401807,0.0348393155072419,0.4879543516636995,0.0,CCC/C=C1\OC(=O)c2ccccc21,2,2.007,CCCC=C1OC(=O)c2ccccc21
11713,0.4423070207256443,0.9402358334935114,0.0104119242265286,0.239995338661654,0.4938355102113118,0.0235816948864559,0.0109671213235797,0.013284044807376,0.3490063621174946,0.3959376830768283,0.0978045206639859,1.0,0.4515793522485675,0.3574253174525349,0.144966829979291,0.9509201497750966,0.0,0.4059506841540707,0.0094466694204486,0.0,0.8565215818823346,0.0433160271801531,0.0119230267544592,0.2156416008826743,0.0692066715822917,0.0275809340492157,0.0348406600157819,0.4879503429735111,0.0,COC(=O)C1(C)CCCC2(C)C3CCC(C(C)C)=CC3=CCC12,3,1.625291868,COC(=O)C1(C)CCCC2(C)C3CCC(C(C)C)=CC3=CCC12
436,0.995655435625442,0.7033420263260498,0.008008867950672,0.2890502692602132,0.204328640270571,0.0234964428933982,0.0052987979342198,0.01814234003975,0.3521601520351288,0.315684108928658,0.0193148488112453,1.0,0.6044361641641572,0.3624519472464538,0.1021167519908988,0.9753451059415482,0.0126838119349949,0.644472593751148,0.0072663924857671,0.0,0.9949603804881676,0.0,0.0110347399689586,0.0129087470659252,,0.0,0.0608287365076486,0.4132597475755585,0.0,CC(O)CF,2,1.379355576,CC(O)CF
6139,0.4394241759852515,0.9374817897973252,0.008008867950672,0.2447265288499992,0.4413120113927002,0.0126340903972739,0.009546820279405,0.0113950958760366,0.3540268317283495,0.2562664629985952,0.096594877665074,1.0,0.4202291024799739,0.3593449247530017,0.1201806492578774,0.960308048161008,0.0,0.6678587071110984,0.0072663924857671,0.0,0.7113022527072985,0.1119467064053291,0.0058660628168646,0.1860185611588212,0.0973872079445865,0.1247950905570016,0.0347353497388831,0.4883122230545585,0.0,CC1C2CC(CC2C2CCCC(O)C2)C1(C)C,3,1.4985843719999998,CC1C2CC(CC2C2CCCC(O)C2)C1(C)C
11885,0.5755104208255835,0.9415580313329612,0.0469882618420792,0.0315058700824086,0.5134124536399957,0.0416530451411508,0.1359686867219104,0.0287960398959953,0.3454489180801248,0.4428864823350129,0.0230275978299715,1.0,0.813082954743202,0.3572763844032607,0.2902374791650131,0.8462979870423847,0.0247571351554202,0.5447463375578838,0.0577396239291678,0.0251673370741379,0.855332875842988,0.0369978656972867,0.0693983436880779,0.1572373639928848,0.0665472013401206,0.0189667050325011,0.2040017956796571,0.4878883162163583,0.139550691094376,NS(=O)(=O)c1cc2c(cc1Cl)N=C(CSCc1ccccc1)NS2(=O)=O,3,1.635431467,NS(=O)(=O)c1cc2c(cc1Cl)N=C(CSCc1ccccc1)NS2(=O)=O
194,0.9956565483241492,0.9379260541263804,0.0263821532492725,0.2583152131776994,0.5188671795767072,0.0345867395454742,0.0109893706769467,0.060465940118407,0.3472885199012721,0.3605520466695642,0.074585864222594,1.0,0.5898187125952759,0.3572292750117014,0.1663072814188819,0.9499262295443206,0.005497857406268,0.5276770459794669,0.0239363517178211,0.1096917226253821,0.9951928409753282,0.0278541768540748,0.037975484679125,0.1697947455935455,0.01864013231114,0.0354204492012401,0.0608287882429404,0.4132595119440342,0.1430767769717136,NC(=O)C1(N2CCCCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1,2,2.52537804,NC(=O)C1(N2CCCCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
7784,0.5741376794114437,0.9379814486344704,0.0049367564678635,0.2455908522490857,0.4720537443369652,0.011719501361781,0.0114350213046949,0.032050997865192,0.3526837848640789,0.3341889334321142,0.0738437686300031,1.0,0.4847508895870477,0.3568946356212781,0.16232189062624,0.9483030727159506,0.0,0.375092623309277,0.0044790862233077,0.0501208538930757,0.8535876569559108,0.0531104903450258,0.0135147502653696,0.2452570764521492,0.0628104440521866,0.0354681610608245,0.0347571878902941,0.4882211856517479,0.0676797454084418,COc1ccc2c(c1)[C@]13CCCCC1[C@H](C2)N(C)CC3,1,3.369,COc1ccc2c(c1)C13CCCCC1C(C2)N(C)CC3
8510,0.5742490812549048,0.7454456311433273,0.0129772956709356,0.2849714679295008,0.5368330072689769,0.0235816948864559,0.0660276532125173,0.0508088821341898,0.3490855875017013,0.400693471370561,0.0489479309358998,1.0,0.5567342958123591,0.3570219633185986,0.1813968008294941,0.9489440922801088,0.0,0.412512403780182,0.0117742138251827,0.1431585972764485,0.8565221543656513,0.030375563149758,0.0332459037452141,0.2548919744121192,0.0575699275393535,0.0229747294605829,0.2040017899857633,0.4879539592184627,0.0931870636707822,CC(C)Cc1ccc(C(C)C(=O)OCCN2CCN(c3ccccc3Cl)CC2)cc1,2,2.107416534,CC(C)Cc1ccc(C(C)C(=O)OCCN2CCN(c3ccccc3Cl)CC2)cc1
6279,0.4427967040172293,0.937419960806528,0.0264296601278726,0.0312687403093768,0.4821783678546427,0.0467002825827683,0.135745681797742,0.016634726728083,0.3494376250049123,0.5309829250979684,0.1618995918462795,0.8053516298608836,0.5026331111302603,0.3609003293686835,0.1065222534302518,0.8696078629742247,0.007764696462892,0.5765660292052244,0.0275030980047053,0.0,0.8541639742724652,0.0,0.0301556212845967,,,0.0,0.1650846308856162,0.4881066229327198,0.0,CCCCCCCCCCCCCCCCCCOP(=O)(O)O,2,2.000595196,CCCCCCCCCCCCCCCCCCOP(=O)(O)O
7038,0.4431380502051574,0.9750183286605804,0.042197984916566,0.0237385617502002,0.5232893667719212,0.1010366226710888,0.1361437006422503,0.0499643423191562,0.3514501578152765,0.5344750026856231,0.0774658724368007,0.3959373897084778,0.6504371174464232,0.363746708088857,0.1456026114443451,0.8489354338737675,0.0265591830986738,0.5344953952736694,0.0579443616314361,0.0,0.855506160864957,0.0,0.0857409122367709,,,0.0,0.174501755988518,0.4879882917550495,0.0,CCOP(=O)(OCC)C(SCC)(P(=O)(OCC)OCC)P(=O)(OCC)OCC,0,4.824888541,CCOP(=O)(OCC)C(SCC)(P(=O)(OCC)OCC)P(=O)(OCC)OCC
8603,0.6089436290199541,0.7464920552730023,0.0286149765434786,0.3279438838592853,0.4397602959169572,0.0,0.0109030055705331,0.0305662457911208,0.6191452380448097,0.3854650851271025,0.0097486974477096,1.0,0.6003879117206837,0.3572733821205893,0.2529334338704129,0.9501842901364744,0.0,0.4795912848557275,0.025962177403423,0.0828510900923551,0.7354188130468198,0.0326731394206528,0.0408932095516174,0.1010989546178396,0.0190096627068851,0.0181725328372482,0.01954717154813,0.5229658383791029,0.4527874923852179,c1ccc(Cn2ccnc2-c2nn[nH]n2)cc1,2,1.75251516,c1ccc(Cn2ccnc2-c2nn[nH]n2)cc1
11290,0.4422718035113242,0.9349755258443052,0.0104119242265286,0.2704769435354918,0.2941765895923176,0.0235816948864559,0.0067758361260377,0.0117588753081838,0.3472866128132082,0.3916443137520723,0.0492224791221697,1.0,0.5048191033865701,0.3610914095688318,0.1143505040082547,0.9687218050267572,0.0,0.4111772958217311,0.0094466694204486,0.0302896683678868,0.8566075062051852,0.0,0.0118256721172161,,,0.0,0.0348392951653653,0.4879544327743058,0.0,CC(=O)OC(C)(C)C,2,1.41184409,CC(=O)OC(C)(C)C
180,0.5748642922717024,0.9378810086887616,0.0233140006730141,0.0242832740495462,0.3953910078190358,0.0351207343328839,0.1391548472022695,0.024697681564945,0.3513573182704366,0.4519347384644843,0.0482058353433089,0.8613483854401505,0.6842154338061555,0.3613586012140138,0.1467657341356458,0.8417353219839477,0.0066715834648809,0.5451282093423859,0.0337637614266984,0.0591931720508128,0.8541547457353129,0.0,0.0376789666481847,0.0233287394257254,,0.0,0.1745780052864946,0.4881193706496037,0.0877444733417757,CCCCC/C(O)=N/P(=O)(OC)SC,0,3.980960946,CCCCCC(O)=NP(=O)(OC)SC
10388,0.574715021377272,0.9389185634300784,0.021120766444308,0.2646394189300614,0.4774304569570935,0.0252681807945478,0.0115607810160253,0.0154250290473288,0.3547093786987944,0.3751329445148751,0.0083561779174827,1.0,0.5461543164739002,0.3569374859046953,0.2504612965314706,0.9485268854398292,0.0055595223406923,0.5464796528127784,0.0191627305544081,0.0271096853185327,0.7153883470211743,0.0199615008893156,0.0186483043327621,0.2121601581679103,0.0426752498792811,0.0186457931240518,0.0347446978877289,0.4882608160534869,0.0604541721517241,Oc1cccnc1C(O)(c1ccccc1)c1ccccc1,2,2.141955894,Oc1cccnc1C(O)(c1ccccc1)c1ccccc1
2844,0.57361554140544,0.7656884296964868,0.0182782715414002,0.3145111807355311,0.4189550496864711,0.0237243870493498,0.0126073478304339,0.0120055346543455,0.3489257308131931,0.3960501098991046,9.134120781371808e-05,1.0,0.5922550609233018,0.355774579202677,0.3064609294388443,0.9428375804787412,0.0,0.5510459690824345,0.0165837538837305,0.0722409202016254,0.8558299724164886,0.0381908481237646,0.0185287379760775,0.178609253161432,0.1230345725155868,0.0138728115888044,0.0348149700276328,0.4879716201280816,0.0837533166960868,O=C1NC(=O)c2cccc3cccc1c23,3,1.385068125,O=C1NC(=O)c2cccc3cccc1c23
7775,0.4423781696229567,0.7577575440294732,0.0424473960292167,0.2704706659652087,0.3742181159472136,0.0741180564755516,0.0088071409211581,0.0457649201939834,0.3490988784344034,0.4930106123169244,0.0181052058123334,1.0,0.6121723106584304,0.3591739924722343,0.2008973728073657,0.9591623929128676,0.0360332886338901,0.4332903794325368,0.0385122393635171,0.0,0.8565546692921918,0.0394919525275693,0.0355036181403548,0.0259059694501715,0.088255949006193,0.0120561007459691,0.0348479906627917,0.4879195333813425,0.0,O=C1O[C@H]([C@H](O)CO)C(O)=C1O,3,0.991,O=C1OC(C(O)CO)C(O)=C1O
2085,0.9965965612573642,0.936151329385003,0.0113541439854312,0.2758490597591732,0.4164542417222401,0.0434494099844974,0.0660272343332317,0.0101390340728975,0.353098082928117,0.5012119335441967,0.009205005846731,1.0,0.7859416198997943,0.3573529852238404,0.3522878469190676,0.9506162704630816,0.0176858145172782,0.5790942508313253,0.0103015391246565,0.0219728006738215,0.9966643299936032,0.0500414288301921,0.0422558513740636,0.0703616016236294,0.071686106072974,0.0141305353580117,0.2040017847800516,0.413127720424927,0.1709511200158377,Fc1cc(Cl)cc2[nH]c(C(F)(F)F)nc12,0,4.510032324,Fc1cc(Cl)cc2[nH]c(C(F)(F)F)nc12
10875,0.5752273314786807,0.751679566762813,0.0609196539915675,0.2905923223157235,0.4559237677459699,0.0861229421631204,0.00377830643975,0.0871849850130334,0.3488881237129902,0.4269051584380754,0.0091894783864338,1.0,0.726351509967491,0.3636940681969795,0.1794993109121214,0.9814442775015476,0.0506798832174627,0.5507092785757968,0.0552719958334081,0.0,0.856026752198354,0.0476848711516552,0.0686074646898161,0.0699763464255091,0.0406773778846502,0.0168258453266553,0.0348390612152332,0.487970071844749,0.2775186513773123,O=C1C(N(CO)C(=O)NCO)N(CO)C(=O)N1CO,2,1.909729331,O=C1C(N(CO)C(=O)NCO)N(CO)C(=O)N1CO
12669,0.9965239880981784,0.936152939910517,0.0348462954531958,0.2754039732287065,0.5182432512215864,0.0931564345311579,0.0111745858383066,0.043136273698564,0.3490887217976324,0.4651837213528237,0.009205005846731,1.0,0.6984115621512016,0.3572144218233818,0.2252007831309362,0.9499072922810204,0.0175777531536891,0.4177198411347654,0.0316158114976383,0.024880933399369,0.9966190927284208,0.0225081183303657,0.0543972021979408,0.2207312664778128,0.0759076061529797,0.0112819549522427,0.0608763729075319,0.4131880198602533,0.0481145104398324,O=C(OCCOCCO)c1cc(O)ccc1Nc1cccc(C(F)(F)F)c1,2,2.585841839,O=C(OCCOCCO)c1cc(O)ccc1Nc1cccc(C(F)(F)F)c1
12944,0.5742608346310278,0.9389113558892928,0.0719016607612977,0.2474670108438705,0.5577244091345787,0.0987570325603943,0.066027649630585,0.0805537746635182,0.3489008373958212,0.4352821418452737,0.0262783708670476,1.0,0.6813513249929889,0.3564548976188864,0.2439162903875383,0.9460334501835732,0.0749108221889605,0.5302586338591467,0.0652358973437976,0.072200950906099,0.8560136777968329,0.0593816990054017,0.0656266343484932,0.0934028889740911,0.5591783060265104,0.0182319258071759,0.2040017916021587,0.4879714848151306,0.0707504460374238,C=C1c2c(Cl)ccc(O)c2C(O)=C2C(=O)C3(O)C(=O)/C(=C(/N)O)C(=O)C(N(C)C)C3C(O)C12,2,2.377369095,C=C1c2c(Cl)ccc(O)c2C(O)=C2C(=O)C3(O)C(=O)C(=C(N)O)C(=O)C(N(C)C)C3C(O)C12
8675,0.4432693026140144,0.9356458679020614,0.0416476969061145,0.2541765385471881,0.5273928340784628,0.0943267795458238,0.1356852666434659,0.0741767882447269,0.348870069500295,0.406249882019847,0.0379892600421372,1.0,0.6589187927467064,0.3607905380959921,0.1932402877978342,0.8506576859867819,0.0290750272425708,0.4112250966324929,0.0935328029309817,0.1006693482965519,0.8574705070051016,0.0,0.0724733306042061,0.1426893823845502,0.0145070877644708,0.0,0.1745247017219927,0.4878635337449324,0.0,O=C(CCS)OCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS,2,2.512925308,O=C(CCS)OCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS
12154,0.4403245010482914,0.9363791990275938,0.0109622122369801,0.2526575979474652,0.5473909889695696,0.035158504085343,0.0660249003409663,0.0255345875254627,0.3524351888655214,0.3697600259641462,0.055728576460387,1.0,0.5221432683798214,0.3568895840414642,0.2126517944545864,0.9482547185130448,0.0055595223406923,0.3753357096542404,0.0099459420628221,0.1283800206768223,0.8541218047866669,0.0422818729152641,0.0255243321380946,0.3867228845843473,0.145213076251479,0.0219656453513169,0.2040017893989041,0.4881773934990128,0.0,COc1ccc2c(c1)OC(C)(C)C(c1ccccc1)C2c1ccc(OCCCCl)cc1,2,2.941490562,COc1ccc2c(c1)OC(C)(C)C(c1ccccc1)C2c1ccc(OCCCCl)cc1
6605,0.5751782028387848,0.767274078641502,0.0191215186365525,0.1126173224534652,0.4383206932034086,0.0235816948864559,0.1358738287008233,0.0173924676856315,0.348839563090709,0.4387592534897833,0.0199652727488814,1.0,0.7556099074160226,0.3574089791589083,0.2757705197061493,0.8449738612485004,0.0059250464290919,0.4117228043329858,0.0274923223361649,0.0,0.8565807397314643,0.0495945536378492,0.0382466038160551,0.1139327158780051,0.0642277731891233,0.0379113217694277,0.2040017873813436,0.4879124367312654,0.0820323940996959,CCOC(=O)Cn1c(=O)sc2cccc(Cl)c21,3,1.559068334,CCOC(=O)Cn1c(=O)sc2cccc(Cl)c21
5145,0.4394216358331302,0.7068636321649059,0.008008867950672,0.272855063549031,0.3152335783079019,0.0126340903972739,0.0075296419203483,0.0119034857091006,0.3524213942928709,0.2404243162436206,0.0496900265284907,1.0,0.4232143842294713,0.3604902038619546,0.0844717834748789,0.96589512749591,0.0,0.6942387331054354,0.0072663924857671,0.0289035036829259,0.7110143776351039,0.0,0.005679184989371,0.0537025518953995,0.0072535438822354,0.0,0.0347353013993672,0.4883122883982047,0.0,CCC(CO)CC(C)C,2,1.5490000000000002,CCC(CO)CC(C)C
7656,0.5736913756385367,0.7354907140865282,0.0127714325303351,0.2726121399281996,0.3722492970470132,0.0126340903972739,0.0109491836734504,0.0184566802541632,0.3525961866782907,0.306831017529911,0.0282301094585504,1.0,0.5276495012900688,0.3572431928162357,0.1547071857554833,0.9500233823556806,0.0060587090966886,0.6102975755494686,0.0115874355704818,0.0264315859727644,0.7113074812728668,0.0051802694592421,0.0119527719335657,0.0759714242132235,0.0345428495674741,0.0069812980203296,0.0347353416014915,0.4883122150218361,0.0959720035674917,CN[C@@H](C)[C@H](O)c1ccccc1,2,2.439953423,CNC(C)C(O)c1ccccc1
6162,0.1400366114054587,0.7111900992872547,0.0,0.1180125257966584,0.413094601933638,0.0,0.1356450998636865,6.257541731269304e-05,0.6191249403403445,0.2937602399178648,0.0170690110340377,1.0,0.460571537607761,0.357276247671525,0.2317740050523984,0.8493926879126875,0.0,0.603393598468704,0.0090874804691007,0.0503346741482759,0.5755719889869284,0.0126890169052664,0.0067351108887966,0.1108643067171259,0.0036267719411177,0.0139625960406593,0.1745016944038104,0.7858572436216391,0.0,c1ccc(CSCc2ccccc2)cc1,2,1.787020998,c1ccc(CSCc2ccccc2)cc1
9118,0.4394262504632851,0.9352020807557008,0.008008867950672,0.2663871025871528,0.3943293181422621,0.0126340903972739,0.0096865472310875,0.0108867060429725,0.3418100910898342,0.2693551877644974,0.0776459182479123,1.0,0.4232818802497174,0.3584800593107929,0.1123920027069815,0.9560769964950778,0.0055595223406923,0.6093247322942559,0.0072663924857671,0.0,0.7121626536018139,0.0,0.0056541890567049,0.0502165690205463,0.0072535438822354,0.0,0.0347353758496018,0.4883122457176132,0.0,C=CC(C)(O)CCC=C(C)CC(C)C,3,1.417934251,C=CC(C)(O)CCC=C(C)CC(C)C
281,0.5759540164087633,0.72961516609103,0.0272372770640749,0.1177444942039136,0.425845169180854,0.0126340903972739,0.135645292945142,0.0279998625492363,0.3491303921020497,0.3635856508955411,0.0180546558295065,1.0,0.6858355287085237,0.357207608871979,0.2492822255146644,0.8493750021139316,0.0,0.561021895535627,0.0337996803218332,0.027187367914746,0.718724224788175,0.0286992689540778,0.031679889288093,0.1090538443391708,0.0491289163391381,0.0259151039287951,0.1745016972454872,0.4883116882096628,0.2251526256426197,Cc1cccc(/N=C(\O)C2C=NC(=N)S2)c1,2,2.21868818,Cc1cccc(N=C(O)C2C=NC(=N)S2)c1
688,0.4422687770136004,0.7078127092388229,0.0104119242265286,0.3322317861044182,0.2677615743295912,0.0235816948864559,0.0053339291581661,0.0127756549743119,0.3490301966068271,0.3892305541008601,0.029998971518738,1.0,0.5193770890361756,0.3624081754260692,0.1178059883370764,0.9749243980816136,0.0,0.4098339269974564,0.0094466694204486,0.0280895348853616,0.8565169988844802,0.0,0.0119591957010758,0.0182557251738753,,0.0,0.0348392451055462,0.4879544407859871,0.0,CCOC(=O)CC,3,1.068052362,CCOC(=O)CC
11546,0.1306454384191608,0.9394157276979356,0.0,0.0849234395082188,0.46793218969879,0.0,0.1405036823277227,0.009659963384765,0.3524195832690746,0.2464440520351156,0.1366995322777351,1.0,0.4480767283274391,0.3595272362990141,0.1201043666365773,0.8291486699432599,0.0,0.6628526206761665,0.0272624414073022,0.041534140218175,0.5733370488937223,0.0,0.0195970998427742,,0.0024178479607451,0.0,0.1757304949046071,0.7894514824909729,0.0,CC(C(C)(C)C)C(C)(C)SSSC(C)(C)C(C)C(C)(C)C,3,1.544896054,CC(C(C)(C)C)C(C)(C)SSSC(C)(C)C(C)C(C)(C)C
8269,0.5762017291071639,0.9347464148574588,0.0091292385043251,0.2711240204469843,0.2082782778593159,0.0114955351320421,0.0003265638076003,0.0261326483823764,0.3523515223384208,0.3564952886859883,9.134120781371808e-05,1.0,0.5572116835898746,0.366923567672234,0.0749787823296634,0.9985193095200064,0.0,0.2190392229266007,0.0082828972180815,0.0,0.9951903301888084,0.0,0.0120445413967862,,,0.0,0.0347619011111127,0.4877010451692229,0.2501695192600719,C[N+](C)(C)[O-],3,0.936184291,C[N+](C)(C)[O-]
8220,0.439427727561404,0.7402864474005677,0.008008867950672,0.3093878127459698,0.3441204107962055,0.0126340903972739,0.0112690705749225,0.0052246875684245,0.3548210601556278,0.3315296703703475,0.0285147803335563,1.0,0.4810624671674383,0.3570685208910616,0.1993293912215254,0.9491395680744208,0.0,0.5976365217652625,0.0072663924857671,0.0,0.7121837411269004,0.0290312157572871,0.0058678112386816,0.129555680522881,0.0239506741958061,0.0274503277877142,0.0347353873536332,0.4883122352214446,0.0,Oc1ccc2c(c1)CCC2,2,1.6157979530000002,Oc1ccc2c(c1)CCC2
11838,0.5776079386219564,0.7467724812783378,0.0359112413151487,0.2962684610378164,0.4268263959322008,0.0,0.066067833476005,0.01517726340069,0.3544869589701812,0.3756808227063283,9.134120781371808e-05,1.0,0.7158552169636843,0.3572561165490419,0.3087022520765966,0.949840953317052,0.0,0.554970611610559,0.032582029776764,0.0463115495032625,0.7227004355716804,0.0308336656798019,0.0435050143316947,0.0922689895642572,0.0864221695984312,0.0076694341023355,0.2040105750533697,0.535011169039661,0.3734948177652387,Nc1nc(N)nc(-c2cc(Cl)ccc2Cl)n1,2,1.946304414,Nc1nc(N)nc(-c2cc(Cl)ccc2Cl)n1
12136,0.4428692775009573,0.7640744589420851,0.0979552247669193,0.2581835531642205,0.6148498272802551,0.1823182312710592,0.0118645482754463,0.1306633093298877,0.3489977063684683,0.4511064122574723,0.100926335904124,1.0,0.5892537280286697,0.3565893113043165,0.2023198898867312,0.9465216027202344,0.072902887579015,0.3741230649525117,0.088874122232,0.1039553957653398,0.8561641953530502,0.0771960042136293,0.1000470235778966,0.3780681830958833,0.4398163432741108,0.0243772373758378,0.0349051975603923,0.4879678275499701,0.0,COc1ccc(-c2cc(=O)c3c(OCCO)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3o2)cc1O,3,1.939587137,COc1ccc(-c2cc(=O)c3c(OCCO)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3o2)cc1O
2921,0.9965238360675228,0.9361532126540028,0.0354401314356974,0.2753717909599817,0.4893420729108083,0.0569486449372152,0.010953407721849,0.0232483710786242,0.3468356849958194,0.5029454595177708,0.0296381564490745,1.0,0.777588860560031,0.3572086715992309,0.2225489045677154,0.9499737947293556,0.0383619749928915,0.4962782803358423,0.03215459492466,0.1103412035345119,0.9967231557733665,0.0109013470455134,0.060408662218324,0.1108974724265001,0.0599266313583953,0.0045344860777466,0.0608763552929554,0.4131881313704565,0.1696284809893899,C=C(C)CN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-],3,1.580782956,C=C(C)CN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
11987,0.5960787846727269,0.9361458234033126,0.0247273303113679,0.2662745654108313,0.5337246474024586,0.0353011962482369,0.0118182032975083,0.028919982212136,0.3488714092186711,0.447797559890373,0.0996544649117978,1.0,0.5604599201929097,0.3565493397722465,0.1697850792217444,0.946633689809508,0.0053748415262029,0.4473057126037381,0.0224349419011871,0.0,0.8567047243445647,0.0620783892592143,0.0403954234012906,0.2382455146413188,0.1641334133204789,0.0193933266303375,0.0348468010699772,0.4879092021356424,0.0979168183518027,CCc1cc(C)cc(CC)c1-c1c(OC(=O)C(C)(C)C)n2n(c1=O)CCOCC2,3,1.72756186,CCc1cc(C)cc(CC)c1-c1c(OC(=O)C(C)(C)C)n2n(c1=O)CCOCC2
2640,0.5743315757715879,0.7457512790557479,0.0177398602505987,0.3115796675308021,0.5328464374136573,0.0235816948864559,0.0114770361379596,0.0507460803363831,0.3491376554615589,0.3554402427558883,0.0292568759261472,1.0,0.5515183747662571,0.3568956021911388,0.1914391159944278,0.948365395808309,0.0,0.3821113318937744,0.0160952569098974,0.1961290655611793,0.8556573637111735,0.0459499049643091,0.034122730153058,0.2653034172054748,0.0431878877343735,0.0289664506554546,0.0348069182120899,0.4880099084510143,0.1406819383402353,CCOc1ccccc1N1CCN(C/C=C/c2ccc3c(c2)CCC(=O)N3)CC1,1,2.894,CCOc1ccccc1N1CCN(CC=Cc2ccc3c(c2)CCC(=O)N3)CC1
12779,0.5756912348445795,0.938669557291026,0.0338882400680931,0.2575666007820461,0.5345919540147694,0.0488498756810038,0.0660275601259559,0.0706484087407032,0.3491291031010053,0.4085049894199504,0.0838673447111238,1.0,0.6349452032335561,0.3571865366520375,0.1890898887825964,0.9495902932302144,0.0110573797469604,0.3823730687125878,0.0307465742353765,0.1602962427544934,0.8556758734023773,0.0901434517942061,0.0519349818699468,0.193415743222962,0.0532989092364614,0.0382834106142928,0.2040017897928894,0.4880009564008359,0.1397363272870172,CC1(C)CC2(N=C(O)N(CCCN3CCC(O)CC3)C2=O)c2cc(Cl)ccc2O1,2,2.6917479710000003,CC1(C)CC2(N=C(O)N(CCCN3CCC(O)CC3)C2=O)c2cc(Cl)ccc2O1
10766,0.5740458801584911,0.7286230907746544,0.0012826857222035,0.3336529428383643,0.3568873244866813,0.0,0.0106808853774715,0.0132945681030514,0.3524658694710767,0.3006052537320455,0.0205244918101572,1.0,0.4554610625132194,0.3574511198817513,0.1494813004084573,0.9510923433660472,0.0,0.4719858376908127,0.001163772202367,0.0821443723099485,0.7128205059233489,0.0051802694592421,0.0070680706366834,0.0519762343261673,,0.0069812980203296,0.0175028592193249,0.5355849375106468,0.1209484594130464,CCN(CC)c1ccccc1,2,2.280669757,CCN(CC)c1ccccc1
1690,0.5772277199316049,0.7547893344256699,0.01821097013005,0.3272002245597983,0.3445773226603101,0.0111906166149052,0.0112680000689954,0.0052753691615886,0.3491100610914937,0.4584465853646869,9.134120781371808e-05,1.0,0.658362055985982,0.3569077960089572,0.2788910627827606,0.9482731561092478,0.0,0.4402959815961538,0.0165226917620013,0.0,0.8560518822289412,0.034062278533337,0.0192749942864607,0.0716843065406138,0.0345428495674741,0.01472595618541,0.0348601543477855,0.4868951410691596,0.1253836035250864,O=c1[nH]oc2ccccc12,2,1.707480191,O=c1[nH]oc2ccccc12
4589,0.5747022688099641,0.727029097649361,0.010574239395079,0.1183519529676353,0.3570240337563438,0.0126340903972739,0.1360067171747018,0.0525999600208828,0.3491161864953658,0.2939515480570143,9.134120781371808e-05,1.0,0.7033366581730207,0.3639862297305229,0.1810302232406299,0.8434908777501856,0.0,0.4973504956370052,0.0302077908083547,0.0594635723931046,0.7131177065021093,0.0161929921688284,0.0323261907693119,0.0172651988994606,,0.0133286125634801,0.1745255374457438,0.4883121871365212,0.2428029834593168,CN1CN(CCO)CSC1=S,2,2.28399961,CN1CN(CCO)CSC1=S
2252,0.5741381933847964,0.9391762357739394,0.0122448979591836,0.2500362458308499,0.4987792448350293,0.035158504085343,0.0117008311950725,0.0454085941465442,0.3524454209695995,0.3953347295091054,0.0449527820979395,1.0,0.5536223829619971,0.3567469114429432,0.205065422760825,0.9475758573245155,0.0,0.3749793260523405,0.0111097142651891,0.0507703348022055,0.8540308881774344,0.098872103864017,0.0270032242561844,0.2595173812370613,0.1700616527906663,0.0397087932830286,0.0347760823288338,0.4881715695067565,0.0590275232002567,COC1=CC=C2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@H]1O5,1,3.4363872580000003,COC1=CC=C2C3Cc4ccc(OC)c5c4C2(CCN3C)C1O5
4733,0.5740807797553813,0.7290633901018426,0.0300045527425325,0.2856178466550869,0.5110542775743201,0.0362157852837298,0.066064692274767,0.0424865832186631,0.3472809884101939,0.4149673936348192,0.0184810815636996,1.0,0.6535725739772005,0.3572349529622499,0.2193284354578406,0.9499523513357092,0.0119220905913562,0.4114984831010659,0.027222930622654,0.1335915457694328,0.8556746850276252,0.0197704806794818,0.0426229164213916,0.2353883092122357,0.0498418839463487,0.012091962873991,0.2040105812026383,0.4879383240591457,0.0946892991228243,NC(Cc1ccc(Oc2ccc(N(CCCl)CCCl)cc2)cc1)C(=O)O,2,2.806729062,NC(Cc1ccc(Oc2ccc(N(CCCl)CCCl)cc2)cc1)C(=O)O
11412,0.4406461189498145,0.5148651006734432,0.0182703537283002,0.3108964583338306,0.4660284542445497,0.0585975068089051,0.0060830655378424,0.0668505568240739,0.3524254231372972,0.2998627806531771,0.0584224106444807,1.0,0.4916478678596406,0.361909451503263,0.1039550036438677,0.9728200209161564,0.0,0.4937487480667131,0.0165765701047035,0.0578070073658518,0.853882092879525,0.0,0.0330873001353707,,,0.0,0.0347919525424536,0.4881879989265446,0.0,CCCCOCCOCCOCCOCCOCCCC,3,1.6734363490000002,CCCCOCCOCCOCCOCCOCCCC
604,0.5766551861833775,0.755527596531098,0.0407925730913121,0.2789258850104311,0.5266314701506668,0.047020697610018,0.0112947593524445,0.0687690042124744,0.3490809570331033,0.4593866959945298,0.0381721365734523,1.0,0.6325086176374719,0.3568686678767299,0.1780213689398148,0.9483044145949524,0.0,0.3763017857629284,0.0370108295468831,0.1646291826758684,0.8565757181375948,0.0362504774206635,0.0591040678944394,0.1859447245461571,0.1084475880318745,0.0213047689745722,0.034844181482153,0.4879279161142219,0.230537480226934,CCOC(=O)N(C)C1CCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1,2,2.590458399,CCOC(=O)N(C)C1CCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1
4202,0.5740549256896383,0.94234649928556,0.0332191848611413,0.0308251524675218,0.5286128955458398,0.0570423078543052,0.1359644942918156,0.043107260800888,0.3468078828617565,0.4081468263294267,0.0801079025955987,1.0,0.6219906403483967,0.3572240365151428,0.2197634538377619,0.8450160476983605,0.0273795913376335,0.3856804790071974,0.0331495483198936,0.0810600031700924,0.85576283135876,0.0452873765176979,0.0450824917578369,0.2526659163824423,0.1084841805237515,0.03287902078531,0.174549483544098,0.4879290399252781,0.0495628644682,CC1(C)Oc2ccc(S(=O)(=O)c3ccccc3)cc2C(N2CCCC2=O)C1O,2,2.059600198,CC1(C)Oc2ccc(S(=O)(=O)c3ccccc3)cc2C(N2CCCC2=O)C1O
1027,0.5739658568001949,0.7552091905648058,0.0147983926839406,0.1183183755934246,0.4500987491531266,0.0237243870493498,0.1355937252199789,0.0216646969118163,0.3489242325067521,0.4026808916466854,0.0552104790712392,1.0,0.6206426962254302,0.357066215315841,0.2270640226376793,0.8507550645590326,0.0,0.5485861781756272,0.0225139634704836,0.0229672035916127,0.8558487700840333,0.0607713055137011,0.0261875005123718,0.1678270858216645,0.071686106072974,0.047703332891926,0.1745021771344235,0.4879716171930649,0.0774700956529217,O=C1c2ccccc2C(=O)N1SC1CCCCC1,2,1.798122527,O=C1c2ccccc2C(=O)N1SC1CCCCC1
10883,0.5750277433251318,0.5175629935063136,0.0048932084958134,0.2863025596384249,0.1572283478293697,0.0,0.1358646261848082,0.0124044039884138,0.3411141144716708,0.2761783524829233,9.134120781371808e-05,1.0,0.7179401516282651,0.3665686194607867,0.2563433322372525,0.8452938826516406,0.0,0.5313625639154325,0.0159659488874122,0.0308318529378149,0.7163785890436538,0.0,0.0114154348039426,,,0.0,0.1745121527692284,0.5353483315576003,0.2783652010695759,CN=C=S,1,3.0127778339999995,CN=C=S
2204,0.5740457698597938,0.7300919221228476,0.0153486806943922,0.2797791940641939,0.5117882121807323,0.0353011962482369,0.0109438052984031,0.0432389079229991,0.3491594044401709,0.4198390905080295,0.1135004268357783,1.0,0.5135130046083135,0.3572562901515148,0.1529301457877342,0.9500306121133114,0.0,0.381454000140671,0.0139257556437563,0.0550633054280542,0.8565438964579529,0.0282607269988802,0.0267276934437746,0.2216790631483957,0.0320334662629205,0.0423099269596401,0.0348413515602305,0.4879394031256114,0.0528709101992368,CC1CCCCN1CCCOC(=O)c1ccc(OC2CCCCC2)cc1,2,2.1864951180000003,CC1CCCCN1CCCOC(=O)c1ccc(OC2CCCCC2)cc1
4164,0.5745128657837613,0.9391189822359528,0.0299728814901324,0.2639460098627845,0.5015190976692085,0.0473060819358058,0.0114548828625953,0.0299224272930533,0.3489074451570115,0.47875368894504,0.0184810815636996,1.0,0.6217239213011533,0.3569728305480357,0.24470683189142,0.948718551034312,0.0233956985848255,0.4295365624918521,0.0271941955065462,0.0,0.8566900452467419,0.0573204127871863,0.038297054094098,0.19384760682761,0.0582272114432204,0.0280553538651903,0.034849972828434,0.487901484553021,0.1109220205380539,CCOC(=O)N1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O,2,1.966927112,CCOC(=O)N1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O
7750,0.5736082259222599,0.7300385650061548,0.0330449929729408,0.1183870304774342,0.4780089713264214,0.0482206709712987,0.1356950582942061,0.0464638228211976,0.3472273160267077,0.4214446283767176,0.0279555612722805,1.0,0.6685971920943358,0.3572688029881915,0.215249889170453,0.8490223516014513,0.0119220905913562,0.5450259561254782,0.048156462707207,0.0775956207889407,0.8559981265086475,0.0051802694592421,0.0425206463366568,0.1432936715650808,0.0413540817641928,0.0069812980203296,0.1745110562403187,0.4879010703070576,0.0568522152024763,CSCC[C@H](NC(=O)CCSC(=O)c1ccccc1)C(=O)O,2,1.931272213,CSCCC(NC(=O)CCSC(=O)c1ccccc1)C(=O)O
6324,0.5736922245377125,0.7106917337773564,0.004762564579663,0.3612030283739673,0.2985561108916494,0.0,0.0106760514962364,0.0071869615932461,0.3527269728762421,0.3001480239145427,9.134120781371808e-05,1.0,0.4883884173433666,0.357451523679802,0.1784464103126765,0.951093136630172,0.0,0.5960707060519677,0.0043210430847147,0.055712786337184,0.5860357216294905,0.0063445084526332,0.0062485226820605,0.0392661070671372,,0.0069812980203296,0.0174683944238289,0.5356694926640397,0.1470210461127093,CNc1ccccc1,2,2.155534676,CNc1ccccc1
10062,0.5743307598788776,0.7404740461226569,0.0140857895049387,0.3115791097397522,0.5200934036663972,0.0118621935246749,0.0114828266927597,0.044067282195707,0.3491607128591629,0.3427990884176892,0.0285147803335563,1.0,0.5310159610983187,0.356892423086264,0.1949737082308121,0.9483489349287008,0.0,0.4758539988289865,0.0127799428889567,0.2210099989605484,0.8556429547425838,0.0417202326625536,0.0275122507670915,0.2216527901845697,0.0326556656115788,0.0299017672387887,0.034805169438382,0.4880206477163261,0.1507656951966621,O=C1CCc2cc(C=CCCN3CCN(c4ccccc4)CC3)ccc2N1,2,2.859125082,O=C1CCc2cc(C=CCCN3CCN(c4ccccc4)CC3)ccc2N1
5466,0.4422524316296716,0.9361355368172448,0.0147667214315406,0.2662946297343661,0.2713724998723041,0.0244962839219488,0.0076637743095103,0.0112589689847476,0.3472372716914616,0.3976448719757707,0.0307410671113289,1.0,0.5193770890361756,0.3602738369281124,0.1178059883370762,0.9646810021106224,0.0112998879552949,0.580162369763342,0.013397747885275,0.0,0.8556581953285729,0.0,0.0110555608438241,,,0.0,0.0348385288653925,0.487953082780183,0.0,CC(C)(C)C(=O)O,2,1.847798087,CC(C)(C)C(=O)O
3306,0.4427792290873666,0.9409821591826678,0.0135157069617371,0.0297596651307179,0.3398833024598953,0.0208265225705754,0.1360859227960495,0.0085720004606992,0.3458203073303485,0.4276181050993885,0.0073150520623366,1.0,0.7659588980118214,0.3574733684471318,0.3126834272561314,0.846050655844553,0.0089837143566139,0.5501923240375687,0.0152727142113108,0.046732858097674,0.8550180504284162,0.0044862449501523,0.023862098277945,0.0392661070671372,,0.0069812980203296,0.2040283804880723,0.4879911184268639,0.0,O=S(=O)(Cl)c1ccccc1,2,1.966016349,O=S(=O)(Cl)c1ccccc1
12240,0.4397648682500221,0.9378675431745952,0.00365407074566,0.0145678514485768,0.4233988265072351,0.0111922302880862,0.143732615752775,0.0119152613855125,0.3514586433991696,0.3370364652356152,0.03675513496694,0.9075574020107088,0.7465306730158462,0.3574705858365418,0.2653806541843767,0.8231187296612107,0.0054260711863822,0.5238313626269586,0.0274528115515166,0.0433893516920389,0.8532647884936908,0.0125062767852494,0.0379727737323438,0.0783895672468206,0.009937452469845,0.0060459814369954,0.204010588704482,0.4882764256306948,0.0,CC(C)OP(=S)(CCl)Sc1ccc(Cl)cc1,0,4.083650061,CC(C)OP(=S)(CCl)Sc1ccc(Cl)cc1
4609,0.5959795672224277,0.936151165186346,0.0201983412181555,0.1191743837279743,0.4251311871568538,0.0118621935246749,0.1356641822460905,0.0466103951756473,0.3490270138356793,0.4161801624501499,0.0463401253038865,1.0,0.6498051797474602,0.360243122068736,0.1617524966967499,0.8490504205676656,0.0,0.5113444458149765,0.0274133007668683,0.085352973795941,0.8556662426126114,0.0352608086389102,0.0395137154705931,,0.0190096627068851,0.0108276579217164,0.1745026076232911,0.4880203198494107,0.3223922582378336,CSc1nc(C(C)(C)C)nn1C(=O)N(C)C,0,4.208348181,CSc1nc(C(C)(C)C)nn1C(=O)N(C)C
2789,0.4426028943137534,0.7501068871044084,0.0208238484530572,0.283946035472811,0.5221042800537249,0.0471633897729119,0.0111745903939368,0.0254887345313112,0.3488873103858658,0.4366881302271609,0.1167534800811477,1.0,0.4810200257651224,0.3570628341721725,0.1425342559654808,0.9490914831654615,0.0118500928581839,0.4137637090986221,0.0188933388408972,0.0,0.8568417415340048,0.0084593446035109,0.0251225537430784,0.2211931912966741,0.0489822519817111,0.0060459814369954,0.0348578530758091,0.4878635238563668,0.0,CC(C)CCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(C)C,3,1.591648783,CC(C)CCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(C)C
7086,0.5769112655635313,0.7644624107331686,0.017466695698648,0.3166107259646665,0.4067280933339415,0.0119687072536806,0.0112791159733096,0.0165615012053061,0.349148301656275,0.4478378965234404,0.0095658209163945,1.0,0.6533954572962782,0.3568749883467353,0.2634278874946785,0.9483111080526008,0.0,0.4442383180233614,0.0158474165334674,0.0280895348853616,0.8557949374984132,0.0425713586979121,0.0270467129213424,0.1194424403234233,0.0512502846513989,0.0181768245610867,0.0348103475272434,0.4877149732190238,0.1923564980201996,O=c1c2ccccc2nc2n1OCC2,1,2.677990216,O=c1c2ccccc2nc2n1OCC2
7440,0.5959622066780026,0.936826276672804,0.0283220174587778,0.2666025630449521,0.516946084467565,0.0460870040075247,0.0660694445213873,0.0411945531883664,0.3526344290371322,0.4059637435496895,0.0375115899470802,1.0,0.7213730538208242,0.3567606469063277,0.2494079771927265,0.9474519952174442,0.0057442031551818,0.3790756955310849,0.0256963775794256,0.0744397268994908,0.8558309893627437,0.0780986549907057,0.0596002268233302,0.1809704927772571,0.0794975898013985,0.0334125268629522,0.2040105833128433,0.4879859195984517,0.149194012840395,CCOCC1COC(Cn2cncn2)(c2cc3cc(Cl)cc(Cl)c3o2)O1,2,2.600151422,CCOCC1COC(Cn2cncn2)(c2cc3cc(Cl)cc(Cl)c3o2)O1
12207,0.5747600867462228,0.7573058275867881,0.0180486549614996,0.2603836965289713,0.5022688107926773,0.0243535917590549,0.0117704708718723,0.0417429495110322,0.3524455165450411,0.3667405297293155,0.056653548584293,1.0,0.5419926743607152,0.3565116855000463,0.1784560917533137,0.9465632726275084,0.0060587090966886,0.3751511354051231,0.0163754242919487,0.1057364132893302,0.8535882140505832,0.0600555914294167,0.0266409626361567,0.3119225232569718,0.1392017962204495,0.0416010217655838,0.0347607474472444,0.4881987253001825,0.1123123311780559,CCC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12,1,2.946777003,CCC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12
2527,0.4428169372707469,0.937874835369431,0.0177200657178487,0.0307396959731011,0.4920183410404229,0.0448711045117825,0.1357305583482199,0.0062329837249247,0.3517502174617157,0.6187879591982509,0.0564706720529779,0.8293153102279947,0.5749385615320389,0.3574632357548727,0.2082535049679266,0.8698205072358937,0.007764696462892,0.4686610919793701,0.0196009410750525,0.0,0.8552096588482174,0.0190335253578997,0.0341596820107685,0.1533106937070545,0.0108803158233531,0.0361769503131263,0.1650821925538084,0.4881068904080574,0.0,O=P(Oc1ccccc1)(Oc1ccccc1)OC1CCCCC1,2,2.131,O=P(Oc1ccccc1)(Oc1ccccc1)OC1CCCCC1
4513,0.5748647585118152,0.9378825556968666,0.0233140006730141,0.024282691276668,0.474733890447521,0.0351207343328839,0.1391550089032659,0.024697681564945,0.3513571733005012,0.4520432013825088,0.124001673011956,0.8598082469788773,0.5809282332795467,0.360945755589419,0.1244816021396257,0.8417352006062385,0.0066715834648809,0.5451103606682031,0.0337637614266984,0.0591931720508128,0.8541553777947795,0.0,0.0377112240499273,0.0292889581640469,,0.0,0.1745780094945407,0.4881193106381832,0.055923787407434,CCCCCCCCCCCCC/C(O)=N/P(=O)(OC)SC,1,3.54591668,CCCCCCCCCCCCCC(O)=NP(=O)(OC)SC
4972,0.5741980203939285,0.7446762417429793,0.0404837783804113,0.1179693341498102,0.5182647132228266,0.0614839660782777,0.1356642665302755,0.0943655163052831,0.3490719557222644,0.3672726458356194,0.118761828891284,1.0,0.6447959226157445,0.3607751074884162,0.1511732577982381,0.8490453111756754,0.0409647941665805,0.5177451061252666,0.0458181426339325,0.0286317194552897,0.8556576943728017,0.0439718113324198,0.0560538582640245,0.1035039379139988,0.2101600550229656,0.0415062550541217,0.2040017908177268,0.4879980819658404,0.0962176584838413,CCC[C@@H]1C[C@@H](C(=O)NC(C(C)Cl)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1,2,2.210244235,CCCC1CC(C(=O)NC(C(C)Cl)C2OC(SC)C(O)C(O)C2O)N(C)C1
2515,0.4440164568135236,0.9400734351696768,0.0208238484530572,0.0330882792132118,0.3525818555516699,0.0415253166469615,0.1358536597112016,0.0209128170759234,0.3468157973485587,0.5085877528591318,0.0589715070170204,1.0,0.6123265621991647,0.3622396627100099,0.133393380427018,0.8476028813987099,0.010321898159035,0.5687644293697326,0.0219033422531922,0.0,0.8559035817747646,0.0,0.0312355044079939,,0.0036267719411177,0.0,0.1745516275891483,0.4879433332510428,0.0,CC(C)OS(=O)(=O)OC(C)C,2,2.129,CC(C)OS(=O)(=O)OC(C)C
12701,0.5749352164406509,0.7489039255901103,0.0195094914784536,0.3106625775678027,0.5132350531732722,0.0468780054471241,0.0114274638819795,0.0412011805791092,0.352443942842964,0.3895068575552353,0.0285147803335563,1.0,0.5574649933929194,0.3569855952583758,0.1937661835906677,0.9487516005647444,0.0,0.3761195090432695,0.0177008315224223,0.0779577027169515,0.8541400607251255,0.0385583542635208,0.0321204127371553,0.2799805781822013,0.1109947883041347,0.0158541110607146,0.0347871392942505,0.488169328730514,0.0496006296514064,COc1ccc(CCC2=NCCc3cc(OC)c(OC)cc32)cc1OC,2,2.59651646,COc1ccc(CCC2=NCCc3cc(OC)c(OC)cc32)cc1OC
7891,0.5742347816757143,0.936369294831772,0.0815732694629743,0.2524476138141019,0.6464332722660205,0.1791070561847697,0.0099206193932362,0.1525862434317367,0.3417082897814058,0.4142544322069145,0.2542666279241337,1.0,0.5611690870195777,0.3583305573693581,0.1503802200620672,0.9553352046669976,0.120526848182069,0.4120171135086706,0.0740108834252257,0.1737514450747847,0.8575538681783986,0.0345881284677442,0.1008979793989925,0.3823570799882518,0.4072769616057147,0.0117461874010321,0.0349323259829609,0.4878635015243174,0.0226370707035274,CCC(=O)OC1C(C)OC(OC2C(C)OC(OC3C(CC=O)CC(C)C(O)/C=C\C=C\CC(C)OC(=O)CC(OC(C)=O)C3OC)C(O)C2N(C)C)CC1(C)O,3,1.921,CCC(=O)OC1C(C)OC(OC2C(C)OC(OC3C(CC=O)CC(C)C(O)C=CC=CCC(C)OC(=O)CC(OC(C)=O)C3OC)C(O)C2N(C)C)CC1(C)O
9790,0.5735990533867061,0.7373315546031046,0.0195292860112037,0.2878884205248716,0.4474452098900995,0.0244962839219488,0.0113685312008413,0.017874965327617,0.3473621975050236,0.4125208438217739,0.0090066018551187,1.0,0.5580526830146767,0.357035207634468,0.2215380910461868,0.949025859463024,0.0059250464290919,0.5836714125833997,0.0177187909699897,0.0,0.8556544506872399,0.0103605389184842,0.0180105395945729,0.1888298815389311,0.0406773778846502,0.0139625960406593,0.0348385856073533,0.487952847529291,0.0703740022610269,O=C(O)CNC(c1ccccc1)c1ccccc1,2,2.382539323,O=C(O)CNC(c1ccccc1)c1ccccc1
8135,0.5736031012607026,0.751982180333253,0.0299412102377323,0.2946199524604662,0.4898036776711131,0.0480779788084048,0.0660693879610773,0.0239720485417469,0.3472479034278137,0.4603000192280097,0.0095658209163945,1.0,0.6928946795142112,0.3572223593241616,0.2794228433032601,0.9499735694331224,0.0184079887108688,0.4245835660713098,0.0271654603904383,0.024880933399369,0.8565882309534271,0.0265535310873126,0.0422793103022317,0.2233968663153015,0.0908318881866178,0.0112819549522427,0.2040105808858174,0.4878618213055599,0.0562270433521249,O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl,1,3.435291717,O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
2678,0.4403957193620131,0.9376494457146052,0.00730814149132,0.0202682611844361,0.4343563748877691,0.0223844605761725,0.2091795715267584,0.0129703562241715,0.3504250196847139,0.383909197769243,0.0295314241124171,0.8921667053212192,0.8148751958161107,0.3574567096748214,0.283721142345725,0.8264914288956967,0.0064435405345243,0.4280544292457524,0.0216806451033566,0.0752629367336474,0.8538200103020991,0.0181055276248427,0.0435734779346319,0.069624159844815,0.0517037519942984,0.0045344860777466,0.5908965430648735,0.4882730813704504,0.0,CC(C)OP(C)(=S)Oc1cc(Cl)c(Br)cc1Cl,1,3.714232126,CC(C)OP(C)(=S)Oc1cc(Cl)c(Br)cc1Cl
5174,0.4421586100096741,0.707827727686124,0.0140659949721886,0.0546725556824075,0.2469459154093756,0.0336788742236962,0.1356941646867124,0.0134201716986649,0.3491645362813333,0.7197564800283269,9.134120781371808e-05,1.0,0.7195255179302908,0.3640407431586741,0.2191329470592904,0.8703375611795695,0.0081936662536493,0.7571862339987108,0.0127619834413893,0.0199709773271202,0.8545674219121504,0.0,0.0255040874399144,,,0.0111071771362334,0.1650763721120829,0.4881267010444898,0.0,O=[P+]1OCCO1,2,1.779,O=[P+]1OCCO1
13007,0.4422721170601005,0.7124290232170096,0.0104119242265286,0.3125176476915909,0.5244215311867525,0.0235816948864559,0.0103629312805509,0.0127756549743119,0.3490563918396215,0.3915184798375639,0.1474032059846629,1.0,0.4337768696942304,0.3582820313785391,0.1325893879379425,0.9551109954263104,0.0,0.4148784422650708,0.0094466694204486,0.0280895348853616,0.856519471020265,0.0,0.0124374014698078,0.2008234973436891,0.0271044078638297,0.0,0.0348393518353558,0.4879541224720037,0.0,CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC(=O)OC/C=C(\C)CCC=C(C)C,3,1.648519386,CC(C)=CCCC(C)=CCCC(C)=CCCC(=O)OCC=C(C)CCC=C(C)C
2062,0.9956572233884312,0.938457786472846,0.0767671569112611,0.2484688744164464,0.6334962547450065,0.16807419970253,0.0086958508552076,0.1550471998997072,0.3488911387790074,0.4047114852019559,0.2728479504538773,1.0,0.569222031849626,0.3599418539203851,0.135516038399604,0.963002294230088,0.1188607959383195,0.4161431679931771,0.0696503295558628,0.1654930957146118,0.9951940247945776,0.0347119811141444,0.093099830354811,0.1586635161347166,0.3612184444761484,0.0130272794573251,0.0608288371620066,0.4132590826487938,0.0242180441895746,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)(F)C(=O)C(C)C(O)C1(C)O,3,1.87617568,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)(F)C(=O)C(C)C(O)C1(C)O
9804,0.5732455255423303,0.711523869842266,0.0103010748431283,0.2821325113985432,0.3713391272190062,0.0,0.0109603254354959,0.006170181927118,0.3417819102961513,0.2850486056519534,0.0279555612722805,1.0,0.4578751225825699,0.3572455638456528,0.1650048284255365,0.9500431959932132,0.0,0.601833648356793,0.0093460965140712,0.0264315859727644,0.5753088706438357,0.0063445084526332,0.0058119292712642,0.096096763811492,0.0072535438822354,0.0069812980203296,0.0174248632971934,0.5357766244709016,0.0911656471854313,C=CCC(N)Cc1ccccc1,2,2.374985424,C=CCC(N)Cc1ccccc1
3611,0.6024038025036462,0.9413851856695644,0.0631366416595736,0.0320217076551136,0.4890428747782526,0.0641810172885227,0.1359579524159236,0.0262860389827854,0.3449565794099244,0.4583014298508364,0.0145387629168595,1.0,0.7981135045715284,0.3574201018023932,0.2795032343836811,0.8461019477565445,0.0249454002656345,0.5326552587869424,0.0633034607855461,0.0,0.8553398484573587,0.0220454353243059,0.0673539836669235,0.1503305423350522,0.0377642063739026,0.0112819549522427,0.1745610744548892,0.4878236837961591,0.1596946411317862,Nc1ccc(N=Nc2ccc(S(=O)(=O)O)cc2)cc1S(=O)(=O)O,3,1.55307345,Nc1ccc(N=Nc2ccc(S(=O)(=O)O)cc2)cc1S(=O)(=O)O
1028,0.5742437088782799,0.7356079637980234,0.0616322571705694,0.3101366183441524,0.4401933217697339,0.0979851356877953,0.0050476196768498,0.0749784810609891,0.3468279774003238,0.485565901862441,0.0095658209163945,1.0,0.7038601102148538,0.3626701925607685,0.1944348360981027,0.9767361568923648,0.0370616951930843,0.5516659314279294,0.0559185359458342,0.0572634389105794,0.8562106638027746,0.0,0.0593875848274957,0.0674522951958373,0.0185761845469142,0.0,0.0348927931555543,0.4878625252069847,0.1486427484216314,O=C(O)CN(CCCN(C(=O)O)C(=O)O)C(=O)O,2,1.7686073619999998,O=C(O)CN(CCCN(C(=O)O)C(=O)O)C(=O)O
9786,0.5760892039280476,0.7521452696696896,0.0144183376551396,0.3091398379307484,0.4181316776917353,0.0,0.0112750249750586,0.0193189926631954,0.634890366555794,0.3183589730222347,0.0285147803335563,1.0,0.5303441805156587,0.3570585862810253,0.1896355861576312,0.9491665150911098,0.0,0.5522599077344408,0.0130816616080889,0.0535126528546587,0.7164794034796738,0.0357385727290172,0.0202059493016051,0.1548776527733022,0.0456588129002588,0.0320458996835133,0.0176899531399073,0.5352395971128586,0.2535596507252234,c1cc2c(c(NC3=NCCN3)c1)CCC2,1,2.621640443,c1cc2c(c(NC3=NCCN3)c1)CCC2
5964,0.4394276949120119,0.7395709601826668,0.008008867950672,0.3365035227266107,0.3209050782801613,0.0126340903972739,0.0111999082501929,0.0052246875684245,0.3543451502614697,0.3296842271562656,0.0205244918101572,1.0,0.4817984274499101,0.3570066411983958,0.1798932246084694,0.9488326567008106,0.0,0.5998755940617293,0.0072663924857671,0.0,0.7122058553509515,0.0179449798006093,0.0058003989619959,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.0347353853407091,0.4883122425203692,0.0,Cc1ccc(O)c(C)c1,2,1.61624948,Cc1ccc(O)c(C)c1
11349,0.5742295256533414,0.7242508414439153,0.0012826857222035,0.2929070299417288,0.2406707098182033,0.0,0.005531937491634,0.0253721997245159,0.352224701796586,0.1984838340295414,0.0294397524574623,1.0,0.4306048670854104,0.3621991745781164,0.0698810160371959,0.9744288011896112,0.0,0.5293083776776086,0.001163772202367,0.0264315859727644,0.7120079806458974,0.0,0.0064341675181197,,,0.0,0.0175202265257396,0.5355401174137897,0.2018520936891137,CC(C)N(C)C,2,2.105291015,CC(C)N(C)C
4998,0.5768354297641907,0.7498501793725992,0.0398226409865595,0.2606987413418327,0.431433184529391,0.0487071835181099,0.0076656387900567,0.0452318648221607,0.3490350196089196,0.4120010666930721,0.0363019469481683,1.0,0.7078370557365538,0.3600248389044747,0.2116353811149031,0.9643357858100235,0.0243578522668197,0.4222664695045857,0.0361308166160808,0.0271096853185327,0.853833273851405,0.0835426890766274,0.0457055708013572,0.0799722170897986,0.0925901242724322,0.0367836500938856,0.034775612041695,0.4881888645025152,0.2377806310987489,N=c1ccn2c(n1)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]12,3,1.50747806,N=c1ccn2c(n1)OC1C(O)C(CO)OC12
12424,0.5741045789142698,0.9354231833840244,0.02182149290366,0.2604170152903718,0.3570811770099825,0.0118621935246749,0.0076339899778963,0.0117585555306591,0.347345495760003,0.3916614342730933,0.065853480106604,1.0,0.5539551042093449,0.3603550271976551,0.1196432256528296,0.9653265135253748,0.0059863973747327,0.5829615282833713,0.0197984949982938,0.0242314524902392,0.8556441733542911,0.0132649096833686,0.0177187102088631,0.0173136086378748,,0.0192381951286237,0.034805235383528,0.4880204084787378,0.2069559199901606,CC1(NC(N)=O)CCCCC1,2,2.176728314,CC1(NC(N)=O)CCCCC1
4810,0.5884806095028432,0.7305081401771176,0.0332191848611413,0.2698181376794247,0.443126742994536,0.0231092936466027,0.135864503813081,0.0346750477594307,0.3472624452323811,0.5108019639157048,0.0205244918101572,1.0,0.7394578333541386,0.3591259006002534,0.2077925579411064,0.8453299932985251,0.0048868076169572,0.4417326567831615,0.0416659183563513,0.0572634389105794,0.995201315964433,0.0213732616280705,0.0508620430472247,0.0661369661432305,0.011975337097903,0.0079775468517719,0.1745121584905937,0.4852855637884362,0.2816988655530107,CCN(CC)C(=S)NN=Cc1ccc([N+](=O)[O-])o1,2,2.556807276,CCN(CC)C(=S)NN=Cc1ccc([N+](=O)[O-])o1
336,0.5751714309168736,0.7730784281516379,0.0234763158415645,0.3140928648885592,0.4857736514909477,0.0363584774466237,0.011782770158746,0.0218472613145836,0.347267147474896,0.4046071005083528,0.0197823962175663,1.0,0.572232001539019,0.3566270479971874,0.2515455913489485,0.9470385197290304,0.0059250464290919,0.4865511960913845,0.0212999048149278,0.0728117232081918,0.8558340527244068,0.0573030703982281,0.0247686936566699,0.2543540068559903,0.1273863596727902,0.0334793434911958,0.0348431471331776,0.4879123547062498,0.064029409411667,Cc1c(CC(=O)O)c2ccccc2n1C(=O)c1ccccc1,1,2.908636067,Cc1c(CC(=O)O)c2ccccc2n1C(=O)c1ccccc1
9406,0.5775930510576399,0.7203069365882727,0.0284882915338783,0.3410528694260273,0.4006579731290588,0.011719501361781,0.0039890653251781,0.0355964440601689,0.3524256199953605,0.4124658857273751,0.0205244918101572,1.0,0.627099607508501,0.3637033574613377,0.1507069731861587,0.9817895558838272,0.0,0.4093338728384863,0.0258472369389917,0.0572634389105794,0.8536019271159917,0.0126890169052664,0.0397199386978297,0.0243960032341917,0.0217606316467063,0.0024334605870882,0.0347572805922331,0.4882208834627752,0.4493293578708088,CCNc1nc(NCC)nc(OC)n1,2,2.566645616,CCNc1nc(NCC)nc(OC)n1
12633,0.576158529376533,0.7456740211697739,0.0107088422177794,0.1184602241429301,0.5060797474189864,0.011719501361781,0.1356454648270491,0.0157211767221745,0.354488807100346,0.3433178127718398,0.0259793406044924,1.0,0.7059124735368258,0.3572429400337119,0.294530731605683,0.8493356419742301,0.0,0.4729514939281388,0.0188035416030602,0.1658930725061884,0.8533597811945942,0.0331033790843925,0.0451169402752582,0.2329415134744629,0.0556383660845314,0.0172057827582339,0.2040193817723916,0.4882402470259502,0.1047110550569368,Clc1ccc(SCOC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1,2,2.031284625,Clc1ccc(SCOC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
6123,0.4394283762477915,0.7400423146074228,0.008008867950672,0.2980086077900882,0.4146368066781282,0.0126340903972739,0.0660273405192054,0.0052246875684245,0.3544960418551239,0.3427832218905156,0.0095658209163945,1.0,0.5403395918664424,0.3570333269011439,0.2606188449022203,0.9489160013464636,0.0,0.6016999488835326,0.0072663924857671,0.0500623355591832,0.7122067260579937,0.0225375006214616,0.0117446700960025,0.1740593853763574,0.0380193254137702,0.0122172715355769,0.204001784144633,0.4883121949265017,0.0,Oc1ccc(Cl)cc1Cc1ccccc1,2,1.722080988,Oc1ccc(Cl)cc1Cc1ccccc1
8132,0.4421568736575263,0.9378651181368812,0.0140659949721886,0.0244086394194816,0.4447776568906214,0.0336788742236962,0.2091795691362387,0.0125568472078431,0.3516079169031736,0.4992988396980775,0.029998971518738,0.8544134759854389,0.7681828775045142,0.3574594786901953,0.2425290126441011,0.841962658900162,0.0067472271147498,0.4570554352041525,0.0253731075232125,0.0447343984645086,0.8547018647701956,0.0161929921688284,0.044909662290218,0.0798108023670371,0.0239506741958061,0.0052359735152472,0.5908965431336284,0.4881261010280755,0.0,CCCSP(=O)(OCC)Oc1ccc(Br)cc1Cl,1,2.8804836110000003,CCCSP(=O)(OCC)Oc1ccc(Br)cc1Cl
10194,0.4416136672226902,0.7109628633376379,0.0119598566875828,0.366718632049799,0.3385826786006519,0.0227906934468565,0.0096305762541297,0.0059087712177403,0.3473630396573965,0.3508802080069012,0.0103079165089854,1.0,0.5424957256426494,0.3585222468357175,0.2218255417096594,0.9562103489844253,0.0,0.3703960067748293,0.0108510982202187,0.0,0.8556997527975158,0.0063445084526332,0.0122533188465245,0.0617265626282744,0.0048356959214902,0.0049365231716593,0.034816015596076,0.4879680131775159,0.0,CC(=O)C=Cc1ccco1,1,2.622134285,CC(=O)C=Cc1ccco1
5771,0.5736070578545791,0.7298781268564147,0.0314891426987865,0.3348199370185802,0.3715535860826457,0.0472869773688054,0.0089234583350775,0.0238464449461334,0.3472815867959582,0.4250092737894916,9.134120781371808e-05,1.0,0.6851781912092504,0.359145845031653,0.2358009512033119,0.959303176462162,0.0182846588420201,0.3794459854540482,0.0285698891902084,0.0,0.8559663568607133,0.0125062767852494,0.0302358584078948,0.0606041432926215,0.0190096627068851,0.0042751544730274,0.0348495804480286,0.4879016580411962,0.1023660591361296,O=C(O)CNC(=O)c1ccco1,3,1.353174792,O=C(O)CNC(=O)c1ccco1
7083,0.5751890744505996,0.9378705121140064,0.0257606049209208,0.0212422189747947,0.474874808577975,0.0575502838055083,0.1429066711471602,0.02997307215637,0.3489242325067523,0.4482992800293263,0.0397479994135888,0.8531639135501732,0.7270681110956826,0.357066215315841,0.2271636476940466,0.8269892627410099,0.0183955557332633,0.5467062648406058,0.0384224421256801,0.0,0.8560604720247117,0.0541183417236946,0.052379488060867,0.0981286577496386,0.0596824975372054,0.0205216979965092,0.1748346650776086,0.4877424143758735,0.0660558097323191,CCOP(=S)(OC(C)C)ON1C(=O)c2ccccc2C1=O,1,3.119670185,CCOP(=S)(OC(C)C)ON1C(=O)c2ccccc2C1=O
3062,0.4400442633840076,0.7463644870133137,0.00365407074566,0.3324270182984663,0.4033906426993822,0.011719501361781,0.0116813997310939,0.0072497633910528,0.3527262151467182,0.3412499582895075,9.134120781371808e-05,1.0,0.4659131556591614,0.3566949344655586,0.2298748374413108,0.9473279637698988,0.0,0.3758611742877369,0.0033153140209407,0.024338748829441,0.8535890437146383,0.0145902112202397,0.0063147451675795,0.1471574503439097,0.0345428495674741,0.0130272794573251,0.0347571702311077,0.4882212767686779,0.0,COc1ccccc1-c1ccccc1,2,1.70907671,COc1ccccc1-c1ccccc1
12774,0.5764447793276568,0.940079129941968,0.0620796136107207,0.0313334150264833,0.5169920616337143,0.0806240027407612,0.1359124600249256,0.0503159920678046,0.3465194132456469,0.4363157399793447,0.0085801761209257,1.0,0.7528538059212896,0.3570710047435251,0.2411734227707254,0.8464657580706972,0.0275706178059744,0.3930183288634923,0.0593344228731523,0.0,0.8560361063111932,0.0220989586662641,0.0756105508659024,0.1266164150334967,0.0730044397322402,0.0091875655461438,0.1745499607167036,0.4878738347068865,0.1874181742121544,COc1cc(OC)nc(NC(=O)NS(=O)(=O)Cc2ccccc2C(=O)O)n1,3,1.723051566,COc1cc(OC)nc(NC(=O)NS(=O)(=O)Cc2ccccc2C(=O)O)n1
3458,0.1422303375067299,0.7310802550910412,0.0,0.3428017392963364,0.3754419151059954,0.0,0.0116736291235479,6.257541731269304e-05,0.618997361810465,0.3050173979429357,9.134120781371808e-05,1.0,0.3873564029143604,0.3567017356070494,0.2455389677391423,0.9473821344923372,0.0,0.5900662921905016,0.0,0.0,0.5883905102122562,0.0103605389184842,0.0,0.1225066638557362,0.0145070877644708,0.0139625960406593,0.0028872040409576,0.7849414752064705,0.0,c1ccc(-c2ccccc2)cc1,2,1.807454773,c1ccc(-c2ccccc2)cc1
506,0.5742239107017333,0.7542675576743728,0.002565371444407,0.1182789131630826,0.4999300291341857,0.0,0.136014952932124,0.0350468468143222,0.3491352268911609,0.3346229481100446,0.034971913519203,1.0,0.5803802721718888,0.3574210342063036,0.2303165451364323,0.8434837709491015,0.0,0.5255602842384545,0.0320288787916883,0.0966321585658624,0.7147330897242592,0.0324013516418952,0.0341699392212841,0.2156004700342418,0.0708467183398627,0.0195428838084158,0.1745308701657229,0.5355375754850792,0.1144360157204887,CCN(CC)CCSC(=S)N1c2ccccc2Sc2ccccc21,2,2.029499729,CCN(CC)CCSC(=S)N1c2ccccc2Sc2ccccc21
5039,0.4420950252872857,0.7669845977659402,0.0199687246382549,0.2717086915517629,0.5646687502950704,0.0235625903194555,0.0124406635808487,0.0052246875684245,0.3491314456635995,0.446043685433763,0.0365050688569554,1.0,0.4796377895509067,0.3565370770438643,0.2601233540702465,0.9463535742234996,0.0,0.4077880402371702,0.0181174907059858,0.0258894014028364,0.8559158194170847,0.0609235382283531,0.0187643909713749,0.6051211928974487,0.2716857727689467,0.0369650087708678,0.0348348873024395,0.4879375533313368,0.0,O=c1c(C2CC(c3ccc(-c4ccccc4)cc3)Cc3ccccc32)c(O)oc2ccccc12,0,5.815392162999999,O=c1c(C2CC(c3ccc(-c4ccccc4)cc3)Cc3ccccc32)c(O)oc2ccccc12
11840,0.5747417197631874,0.7439521940673701,0.01821097013005,0.2980372226228831,0.3614837019612162,0.0109284999221816,0.0660271953185955,0.0051008047451051,0.3490574484295038,0.5026082859454619,9.134120781371808e-05,1.0,0.752136358741792,0.3573878647607123,0.3321806757150038,0.9506043803001542,0.0057133850297982,0.4266873980055966,0.0165226917620013,0.0485116829857878,0.858025288083482,0.0383171819804594,0.0251653414585484,0.0832281087273516,0.0406773778846502,0.0139159482636618,0.2040017827465772,0.4877818062188583,0.1148631648072639,O=c1[nH]c2ccc(Cl)cc2o1,2,2.150160091,O=c1[nH]c2ccc(Cl)cc2o1
798,0.4395921313844069,0.9400133661785248,0.016017735901344,0.2525564098232415,0.4964834049145512,0.0252681807945478,0.0121482747359339,0.0103867997195363,0.3538241599556954,0.3464356753985266,0.0838774673998598,1.0,0.4708354818347491,0.3567587753544197,0.1938384843106425,0.9476314007292488,0.0,0.5907202189754438,0.0145327849715342,0.0236892679203112,0.712367730080753,0.1391924984573246,0.0117883784780071,0.2274635527772343,0.0766917088571814,0.0943852473577609,0.0347446873516573,0.4882607461240783,0.0,CC1(C)CC2(CC(C)(C)c3ccc(O)cc32)c2cc(O)ccc21,3,1.6140826780000002,CC1(C)CC2(CC(C)(C)c3ccc(O)cc32)c2cc(O)ccc21
2482,0.5732472799883472,0.9363636063370622,0.0410855321760129,0.2643371932444451,0.411901724064702,0.0497644647164967,0.010982376717521,0.0271824099637126,0.3472684773727464,0.4148951683213535,0.0279555612722805,1.0,0.630185727142897,0.3572141406736145,0.1904693895774039,0.949808458595454,0.01142290383536,0.5840752041719781,0.0372766293708805,0.0280895348853616,0.8556591725465661,0.0161929921688284,0.0285361075067771,0.1010927870430324,0.0305022958324329,0.0052359735152472,0.0348419582507016,0.4879321956946165,0.0713989116126319,C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O,2,1.626,CC(N)(Cc1ccc(O)c(O)c1)C(=O)O
12628,0.5761574144171904,0.7431325494773464,0.0138126249529879,0.3275878526449393,0.4491628976658738,0.0118621935246749,0.0124668294210393,0.0155638132568524,0.3491775347122654,0.3576755469523957,0.0097486974477096,1.0,0.5661285829396122,0.3559045218683599,0.2593099849194377,0.9434757471608038,0.0,0.4779004267898031,0.0125321025125267,0.0785581194665064,0.8556426551355032,0.0274536659540653,0.0197573971312486,0.1980441750898218,0.0426752498792811,0.0172057827582339,0.0348050626207033,0.4880210552054465,0.1446053741115684,O=C(Cn1ccnc1)c1ccc2ccccc2c1,2,2.670985397,O=C(Cn1ccnc1)c1ccc2ccccc2c1
11319,0.1263311666972222,0.7048175783001782,0.0,0.2774427561286408,0.4063198670395502,0.0,0.0078498342977494,6.257541731269304e-05,0.3524242233244216,0.2038930756395839,0.1174955756737386,1.0,0.3520602445524587,0.3604029115430794,0.0846875722997264,0.9654846085293302,0.0,0.7065569234470795,0.0,0.0,0.4302699063968598,0.0,0.0,0.0966041875691825,0.0086357123918685,0.0,0.0019414762166456,0.7908666650249945,0.0,CCC(C)CCCC(C)CCCC(C)C,3,1.53124795,CCC(C)CCCC(C)CCCC(C)C
12888,0.5732472144071108,0.7395709601826661,0.0183099427938003,0.2980456924198185,0.3209050782801613,0.0126340903972739,0.0660271643603382,0.0052246875684245,0.3543451502614699,0.3605071964878129,9.134120781371808e-05,1.0,0.7165955910718176,0.357428399383747,0.2559470063761674,0.950793759136637,0.0,0.6322843483053014,0.0166124889998383,0.0219728006738215,0.7122061903649255,0.0179449798006093,0.0174063856853451,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.2040017818970529,0.4883121919309778,0.1212510320114853,Nc1cc(Cl)ccc1O,2,2.318223684,Nc1cc(Cl)ccc1O
3194,0.581574827461149,0.7459459763385947,0.0170787228567469,0.3321330020359207,0.3575046308747953,0.012180793724421,0.0111912968771263,0.0050394769050991,0.3473412589144263,0.4185094506457547,0.0205244918101572,1.0,0.6217239213011533,0.3570049909677271,0.2091682970870703,0.9489034333199196,0.0,0.5243414596928793,0.0154954113611465,0.0508776311414073,0.9952007617888168,0.0154168328399009,0.0179907808328476,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.0349585926441838,0.4852884751078907,0.1141329674447581,Cc1ccc(C)c([N+](=O)[O-])c1,2,1.792061422,Cc1ccc(C)c([N+](=O)[O-])c1
4536,0.5740443391443926,0.7430272695025032,0.0012826857222035,0.2643163919101319,0.4851832023359611,0.0,0.066024697959087,0.0308078174106375,0.3527080514786139,0.3011432330714102,0.0277726847409654,1.0,0.4880029656756957,0.356967283639965,0.1945756995896844,0.948681285535704,0.0,0.5422512139560005,0.001163772202367,0.108876427043158,0.7118622453289095,0.0197704806794818,0.0130526624103854,0.2786451120869627,0.0615483608011545,0.0280121872908369,0.2040017857765084,0.535584921674086,0.0627241596203987,ClCCN1CCCC(C(c2ccccc2)c2ccccc2)C1,2,2.50998084,ClCCN1CCCC(C(c2ccccc2)c2ccccc2)C1
2594,0.5747381230971149,0.7182584572618955,0.0249688236109186,0.3710446587706279,0.2987700250050758,0.0109284999221816,0.0076292184938018,0.0051008047451051,0.3488613821119142,0.5100749837206889,9.134120781371808e-05,1.0,0.7277846665169796,0.3601641183034486,0.2774913413041439,0.9640172281048136,0.0112972609623422,0.4567480580262973,0.0226540471615092,0.0536485676304989,0.8590565442381389,0.0146520146520146,0.0246732693768019,0.0277427029091172,0.0072535438822354,0.0037023923787444,0.0349204548557379,0.48770924627585,0.1539752173012786,O=c1cc[nH]c(=O)o1,2,2.124,O=c1cc[nH]c(=O)o1
5555,0.5754793220442196,0.72711106500371,0.0164571745283952,0.2981364691886942,0.3991271023165578,0.0238309007783555,0.066027243046094,0.0255892440573277,0.3491095336560062,0.4123466344586175,9.134120781371808e-05,1.0,0.7094303708718785,0.3574488356574147,0.2183009842050956,0.950930587457252,0.0,0.536217525441337,0.0149314847075303,0.0776855870110055,0.8557259182304408,0.0125062767852494,0.0312110904171419,0.0812565659805728,0.0140064392381388,0.0060459814369954,0.2040017839074889,0.4877040240520899,0.1807182631675936,CON(C)C(=O)Nc1ccc(Cl)cc1,2,2.05757709,CON(C)C(=O)Nc1ccc(Cl)cc1
271,0.5736027694065722,0.751994403389709,0.0275381539618757,0.2946210101399884,0.4657505108771037,0.0371303743192227,0.0660692818199562,0.0164210811358595,0.3473006391984989,0.4035312432238034,0.0095658209163945,1.0,0.6972615826632667,0.3572091143817943,0.2876037844785424,0.9498676315853049,0.0059250464290919,0.5812144397474448,0.0249851834557568,0.024880933399369,0.8556548216787593,0.0306339967058758,0.0358309796128392,0.2065176960328374,0.1028167234747178,0.0104719470304945,0.204010578449582,0.4879407945046579,0.0645973488722574,O=C(O)Cc1cc(O)ccc1Nc1c(Cl)cccc1Cl,2,2.339030084,O=C(O)Cc1cc(O)ccc1Nc1c(Cl)cccc1Cl
10854,0.4426362920849753,0.9382085034362512,0.0281319899443773,0.0243679200961457,0.4505479902113922,0.0673577484473925,0.1392620122707477,0.0319180027549451,0.3514334092021331,0.4632898621061814,0.0409576424125007,0.709122630487926,0.6987014759048973,0.3637467080885989,0.1643299603723872,0.8407558750201308,0.0134944542294996,0.5402255900749829,0.0507462150464251,0.0,0.8550453770413546,0.0,0.065617758930575,,,0.0,0.1745917630986195,0.4879882563333988,0.0,CCOP(=O)(OCC)SCSP(=O)(OCC)OCC,0,4.441465324,CCOP(=O)(OCC)SCSP(=O)(OCC)OCC
8687,0.4407328306621789,0.9378580842332976,0.0067578534808685,0.0266858975094011,0.3533619471592325,0.0112944136475237,0.1358956185333962,0.0187495234158608,0.3516160989151147,0.2880550572901751,0.0591645062370716,0.921357732759229,0.4777511334658098,0.3625063154523806,0.099183268513374,0.8653927554775557,0.0070889398346808,0.4881754514132488,0.0096549990122303,0.0808705786463558,0.8536801349128174,0.0,0.0132057770414074,,,0.0,0.1650785202619616,0.4881799775435566,0.0,CCCP(=O)(CCC)CCC,2,2.096885371,CCCP(=O)(CCC)CCC
3408,0.5769653448581551,0.7034436020315301,0.0094182386824758,0.2155971522717499,0.204328640270571,0.0,0.2092861405106764,0.0038396888343642,0.3253303906959351,0.3446260163353449,0.0056047858859191,1.0,0.7475267506214781,0.3632800056111179,0.5046605881419162,0.97853540678764,0.0,0.5113183459286684,0.0085451051525655,0.0,0.7230422492258824,0.0,0.0165387673265194,0.0129087470659252,,0.0,0.5909067957362858,0.5348788713009609,0.2082107903580994,N#CC(Br)Br,1,2.837616832,N#CC(Br)Br
5080,0.5742348863676414,0.9366092905773044,0.0859280666679862,0.2511613645385472,0.6566761968692837,0.1800216452202626,0.0122148178476719,0.1385406552110528,0.3488571846165654,0.4242172714425057,0.2146099697183585,1.0,0.5810825464800973,0.3564176694987707,0.1895413460527756,0.9458776301376212,0.1013942269166452,0.4062306589252351,0.0779619618900522,0.2398955068878959,0.8570802542919462,0.1032083601187259,0.1014017857526223,0.4584478436401609,0.6577419209533126,0.0403439307176822,0.0349196526633553,0.487879425488176,0.0219064785869588,CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC,1,4.141889705,CCC1(O)CC(OC2CC(N(C)C)C(OC3CC(O)C(OC4CCC(=O)C(C)O4)C(C)O3)C(C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)C1C(=O)OC
9455,0.4414600483620141,0.7391798342109024,0.0052020032067143,0.340906707488442,0.2764992474443263,0.0109284999221816,0.0095818134173332,6.257541731269304e-05,0.3543473061418574,0.3360728127184068,0.0205244918101572,1.0,0.4960293228111505,0.3585338113449758,0.1710030954837686,0.956331632886679,0.0,0.3646431990492154,0.0047197428207108,0.0,0.8551892382673152,0.0103605389184842,0.0064900711360565,0.0307023477131375,0.0145070877644708,0.0148095695149779,0.0348070860738905,0.4880130910943328,0.0,Cc1ccoc1C,1,2.50573317,Cc1ccoc1C
1568,0.6024018842887859,0.7283442337179714,0.0228983154852629,0.2953681899998907,0.4351305052231279,0.0126340903972739,0.0109260720423222,0.0102629168962169,0.3548465493016912,0.3735825012615243,0.0189385062812846,1.0,0.6006361414182789,0.3572735896475884,0.2277524208270494,0.9501846624963972,0.0061817249767537,0.5230778775816907,0.02077548894596,0.0271096853185327,0.7394414091653267,0.0115247779118753,0.0259382131913472,0.1098577222805025,0.0160333704833553,0.0123889882138591,0.0347353914297729,0.488312058394613,0.2219189629483893,OC(N=NCc1ccccc1)c1ccccn1,1,2.976325137,OC(N=NCc1ccccc1)c1ccccn1
9924,0.5769736521769231,0.7608191795704817,0.0301312377521328,0.112654308260456,0.3886364449122403,0.0235816948864559,0.1358736219540458,0.013284044807376,0.3253610023343777,0.4335623266816263,0.0103079165089854,1.0,0.7466815726404314,0.3581440339652664,0.2575787005015515,0.8450203177222805,0.0059250464290919,0.4107006067198129,0.0374813670731488,0.0,0.8565212109786084,0.039161923533751,0.0301755561404902,0.0297581444920154,0.088255949006193,0.0429406289730123,0.174512549222354,0.4879503374887536,0.1678593512837202,COC(=O)c1sc(N)c(C#N)c1C,2,1.853277027,COC(=O)c1sc(N)c(C#N)c1C
6924,0.4423317083387943,0.7079579738597752,0.0171697777073972,0.2273713980805906,0.3497597234318162,0.0354438884111308,0.2091793798105339,0.0240099586621877,0.3472706436237673,0.3915173405702855,0.0292568759261472,1.0,0.6314166640446975,0.3616026819901158,0.1881124133228467,0.9707502074102148,0.0,0.4099380964937436,0.0155780248199565,0.0583792032532485,0.8565745204438928,0.0,0.0234156647952179,0.0443516580794137,0.0029014175528941,0.0,0.5908965419624477,0.4879130940190985,0.0,CC(=O)OCCCC(=O)CBr,2,2.570282129,CC(=O)OCCCC(=O)CBr
2479,0.3455089063916008,0.7469009773970491,0.0,0.24070653076787,0.3738548572876559,0.0,0.0662494288462149,0.0326762815340425,0.3543130021056768,0.3248865673076771,0.0476975008774749,1.0,0.6176325084941635,0.3607983249487608,0.3612174908061485,0.9664856091163252,0.0320233197019388,0.7104496516164622,0.0,0.0,0.455882638795398,0.0195360195360195,0.0347310036455688,,0.1323839235092896,0.0080613085826606,0.2040457539024411,0.7912202568751208,0.0,Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@H]1Cl,1,3.216,ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl
5165,0.4422986611057207,0.7399462136187891,0.0264296601278726,0.3383722428427327,0.3997075047233018,0.0488498756810038,0.0111722180382543,0.0236082691095996,0.3473139992780261,0.4179219685179153,9.134120781371808e-05,1.0,0.5780381147956104,0.3570574870266539,0.2261227081514406,0.9490543845036702,0.0059250464290919,0.3803434215218559,0.0239794543919828,0.0265811120099755,0.855669910338478,0.0144410045370474,0.0234097293625395,0.1212227031438462,0.0305022958324329,0.0052359735152472,0.0348425073390987,0.4879299118916176,0.0,COc1ccc(/C=C/C(=O)O)cc1O,3,1.391,COc1ccc(C=CC(=O)O)cc1O
3026,0.5732460343995915,0.7266041638888315,0.0398345177062095,0.2857877320906659,0.3152030065407961,0.0489925678438977,0.0058647866300138,0.028562969061988,0.3468337698395863,0.4228636491676839,0.0184810815636996,1.0,0.6904329266680664,0.3618835704353393,0.1733980251408842,0.9724145530638224,0.0242203520586436,0.5804991200480872,0.0361415922846213,0.0,0.8558311727434121,0.0,0.0280653872479735,0.0307370380080616,0.0239506741958061,0.0,0.0348563011375489,0.4878636912411972,0.1193538275523503,NC(CC(=O)O)C(=O)O,3,1.224531464,NC(CC(=O)O)C(=O)O
12016,0.5747167302218832,0.9412576360975636,0.0186187375047011,0.0305737759649879,0.4135043127178138,0.0208265225705754,0.1359640827086204,0.0194257034383459,0.3468468408341464,0.4089737481495942,0.0270061070720892,1.0,0.8350568323165576,0.3586788728636847,0.3064375019411475,0.8450816033213803,0.0097643157379881,0.5215160873656458,0.0199026597941847,0.0271096853185327,0.8550191410185939,0.017094017094017,0.0428842084577896,0.0558476524115642,0.0575264994862477,0.0035123978125444,0.204019389574109,0.4879909590460827,0.0825273225440705,CCCS(=O)(=O)c1c(Cl)cnc(Cl)c1Cl,2,2.418878059,CCCS(=O)(=O)c1c(Cl)cnc(Cl)c1Cl
2425,0.5766664653923435,0.7713605336905172,0.0392406817237079,0.3276755326218477,0.4014298966064102,0.0118621935246749,0.0076971977917077,0.0157760702915323,0.3417563617872172,0.4644180667044028,9.134120781371808e-05,1.0,0.7211313816071981,0.3599925083053027,0.1983815183744741,0.9637727990910128,0.0111656055526925,0.4783025474292172,0.0356028088575995,0.0616637058756298,0.8559584125861385,0.0185823582619016,0.0435363757485518,0.0167642240051569,0.0512502846513989,0.0027206916466479,0.0348250417479448,0.4879696105456605,0.3520920993878485,Cn1c(N)c(NC=O)c(=O)n(C)c1=O,2,1.598094203,Cn1c(N)c(NC=O)c(=O)n(C)c1=O
13261,0.4422974546675624,0.935196903938047,0.0140659949721886,0.2653809603366258,0.4750782930252039,0.0353011962482369,0.0102080913108172,0.0251164715895361,0.3490696837020257,0.4135594091157214,0.1165604808610965,1.0,0.464645357656772,0.3579568318172629,0.1221824010975928,0.953484921894188,0.0,0.4148069978868748,0.0127619834413893,0.0576847491754266,0.8565668625311581,0.0,0.0182788260649381,0.0999504972476388,0.0228294064501294,0.0,0.0348414453810933,0.4879386207193199,0.0,COC(C)(C)CCCC(C)C/C=C/C(C)=C/C(=O)OC(C)C,3,1.094,COC(C)(C)CCCC(C)CC=CC(C)=CC(=O)OC(C)C
7428,0.995808848961974,0.7517305750289838,0.0049367564678635,0.2854491091295654,0.5166383626512543,0.0334442063540297,0.0116489674198083,0.0138657597339222,0.3526518893061566,0.3559308818543683,0.0184810815636996,1.0,0.5742647909357326,0.3568925172315278,0.2417772530447741,0.9483124203231996,0.0,0.3750924971553063,0.0044790862233077,0.0535126528546587,0.9953471915873487,0.0475708058465282,0.0257141131542099,0.3935369606153179,0.1258946816530777,0.0243527320143271,0.0608378044354247,0.4132078749576529,0.0553751196534536,COc1ccc2c(c1)CCN(c1cccc(F)c1)C2c1cccc(F)c1,2,2.545796814,COc1ccc2c(c1)CCN(c1cccc(F)c1)C2c1cccc(F)c1
9093,0.5740445643012333,0.7051452093987797,0.0012826857222035,0.2997599931293513,0.5196440287031049,0.0,0.0075054274413874,0.0248638098914518,0.3524254231372966,0.216334442751267,0.2297051409915274,1.0,0.3848301962988709,0.3611020247167019,0.0892061344737913,0.968920389425039,0.0,0.5400501021151891,0.001163772202367,0.0,0.7118612836348779,0.0,0.0073873529137049,,,0.0,0.0175024329196313,0.5355848625791684,0.0496618576280132,CCCCCCCCCN(CCCCCCCCC)CCCCCCCCC,3,1.84924387,CCCCCCCCCN(CCCCCCCCC)CCCCCCCCC
13201,0.4421512285944509,0.7069455370200157,0.0184207921772006,0.0549524899023588,0.204328640270571,0.0345934632591891,0.1357017233557504,0.0121964399760999,0.3472448454013676,0.5196889997780402,9.134120781371808e-05,1.0,0.6568006090729646,0.3673585668622653,0.1480558774505914,0.8702300655776342,0.0081936662536493,0.550598941618391,0.0251432265943499,0.0311036371654511,0.8541257476063373,0.0,0.0233655607377372,,,0.0,0.1650775909480659,0.4881244177880575,0.0,CO[PH](=O)O,2,1.742,CO[PH](=O)O
12521,0.4423144730321202,0.7581813082642285,0.0215245749124091,0.2806138763346426,0.4770668466336862,0.0363584774466237,0.0118362511970677,0.0171051647851753,0.3472855459206946,0.4047493685930343,0.0379892600421372,1.0,0.5153947635970233,0.3567425609025386,0.2387127678515881,0.947537170933142,0.0117990747112911,0.5338874048383091,0.0195291032847829,0.048677497658882,0.8558287490602322,0.0526901619324312,0.0173640269875528,0.2978350925091184,0.1434785131110482,0.0360588476534777,0.034843113101721,0.4879126506257774,0.0,Cc1ccc(C(=O)c2cccc3c2CCC3C(=O)O)cc1,1,3.060268906,Cc1ccc(C(=O)c2cccc3c2CCC3C(=O)O)cc1
996,0.5747170229588126,0.9361499507581752,0.005103030542964,0.2022676820123135,0.4033104232142476,0.0,0.2093930230494488,0.0051008047451051,0.353412920804853,0.3484226846865829,0.0032532205743859,1.0,0.6420922780752287,0.3566446632863669,0.3858118699896816,0.9472400245292322,0.0021269069909714,0.5239762933028802,0.0046299455828738,0.0235634225427433,0.7167540109044342,0.0218107134887634,0.0236992705624509,0.1089770905201943,0.0239506741958061,0.0101017490821426,0.5909170534817975,0.5354240598342357,0.0918581641546673,BrC(Br)(Br)c1ccc2ccccc2n1,3,1.749118485,BrC(Br)(Br)c1ccc2ccccc2n1
840,0.4413980645368813,0.7534699025788896,0.0067578534808685,0.3110850898868432,0.3725179704056648,0.0118621935246749,0.0103824894176777,0.0059087712177403,0.3491435446483655,0.3188758469439131,0.0584224106444807,1.0,0.4530366483505027,0.3580507951432692,0.1525320036737609,0.9539311502956848,0.0,0.5258771042710224,0.0061313553995079,0.0280895348853616,0.8556418086461576,0.0246523367723394,0.0058525931043503,0.0980759449192406,0.0345428495674741,0.0287761443656685,0.0348050396505412,0.4880211920702256,0.0,CCC=CCC1=C(C)CCC1=O,3,1.340438827,CCC=CCC1=C(C)CCC1=O
962,0.4414003474201238,0.9386699926692512,0.0067578534808685,0.2387036691618653,0.3369146361717021,0.0118621935246749,0.0666646806656504,0.0135764069014757,0.3489929063984332,0.419295797618613,0.0112837732283332,1.0,0.5048191033865701,0.3625501803456852,0.5939570203984441,0.9739986930042084,0.0132691986757521,0.544787888275867,0.0061313553995079,0.0,0.8556460326601797,0.0,0.038877634880278,,,0.0,0.204054530890524,0.4880212183745808,0.0,O=C(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl,2,2.382233629,O=C(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
4601,0.442814002149877,0.9378593976081988,0.0177200657178487,0.0307408692251387,0.4089285943662872,0.0448711045117825,0.135730496372505,0.0193641792178506,0.3515603301788663,0.570031797056042,0.0197823962175663,0.8336892073127691,0.7642983065462355,0.3607258308614495,0.2281233151955032,0.8698220543118848,0.007764696462892,0.4680241586626096,0.0196009410750525,0.0257235867297421,0.8550532034834568,0.0,0.0499869342926879,0.016557912901218,,0.0,0.2040224626594469,0.4881070656578413,0.0,CCCOP(=O)(OC=C(Cl)Cl)OCCCl,0,4.0755498810000015,CCCOP(=O)(OC=C(Cl)Cl)OCCCl
3366,0.5759091660297913,0.5357948917192041,0.0113541439854312,0.435492332146373,0.211111965644261,0.0,0.0054487967624042,0.0101390340728975,0.6276019049183381,0.3257124831164234,9.134120781371808e-05,1.0,0.5964067070658906,0.3621072995782002,0.2002837526787841,0.9744457292840386,0.0,0.5667152526384565,0.0103015391246565,0.0542193706370654,0.7136380806276795,0.0,0.0128751994241508,,,0.0,0.017679041369233,0.5352414776407529,0.4847034435663894,c1c[nH]cn1,2,1.848485855,c1c[nH]cn1
13034,0.0,0.4913623220961189,0.0,0.0847036526381024,0.1572283478293697,0.0,0.4200577470501689,6.257541731269304e-05,0.352017521867157,0.1769319110197433,9.134120781371808e-05,1.0,0.7179401516282651,1.0,0.4229244951413379,0.8353154247846465,0.0,0.7227018724539168,0.0090874804691007,0.0237332786774269,0.1043485127410723,0.0,0.0228308696078852,,,0.0,0.999956553805426,1.0,0.0,PSPI,0,3.952197483,PSPI
7299,0.440393919477497,0.93786380304436,0.00730814149132,0.0199833056687681,0.4238051529233276,0.0223844605761725,0.1429330654929026,0.0129703562241715,0.3514694178181405,0.3808671340542209,0.0205244918101572,0.8957729229900472,0.7465306730158462,0.3574576714001866,0.2495050647150428,0.8266033319484135,0.0064435405345243,0.4283715990458085,0.0216806451033566,0.0754685425345731,0.853779534007421,0.0161929921688284,0.0380764294224998,0.0827441123671898,0.0239506741958061,0.0052359735152472,0.2040105832077192,0.4882730727806942,0.0,CCOP(=S)(CC)Oc1cc(Cl)ccc1Cl,0,4.197148472,CCOP(=S)(CC)Oc1cc(Cl)ccc1Cl
1486,0.4425665818586521,0.9671339814920682,0.0295334428630812,0.2363564769533594,0.4152133824708302,0.0489925678438977,0.0094728042151749,0.0224553625521826,0.3468560705102869,0.4062098848739362,0.0599066018296624,1.0,0.5355493326061087,0.359163218930832,0.1472220739019692,0.9593272367592528,0.0279746174367927,0.5802012397121783,0.02679549577055,0.0,0.8558365588825707,0.0728655855143343,0.022509811817795,0.0210798956867775,0.0036267719411177,0.0680172911661994,0.0348563491980005,0.4878636937693335,0.0,CC1(C(=O)O)CCC(C)(C(=O)O)C1(C)C,2,1.795649007,CC1(C(=O)O)CCC(C)(C(=O)O)C1(C)C
3109,0.5886650665009301,0.9409862064416712,0.0277004691304261,0.0322150011449442,0.484463662813544,0.0320905086442613,0.13591669277298,0.0255641604668849,0.3457839064682508,0.4497242977773224,0.0167895317709175,1.0,0.7355088087379672,0.3572277822549066,0.2750419477736327,0.8461931204302658,0.0100431069485116,0.517391704541982,0.0281424543381045,0.0786940550144729,0.8550265554559453,0.039820557772372,0.0441475720017167,0.2067922441531945,0.0355792779908778,0.0229747294605829,0.204001789403187,0.4879631421399394,0.1228873902014806,O=S(=O)(O)c1ccc(N2CCC(c3ccc(Cl)cc3)=N2)cc1,3,1.784646952,O=S(=O)(O)c1ccc(N2CCC(c3ccc(Cl)cc3)=N2)cc1
8623,0.5882325779233952,0.9379807468758694,0.0160810784061442,0.2573604750052989,0.4605571639580439,0.0237243870493498,0.0111429008161827,0.022132404131198,0.3489248906288553,0.3962082271944227,0.0587881637071108,1.0,0.5801824507269845,0.3570743126286609,0.1950528355961325,0.9492158090830868,0.0053748415262029,0.5142499361675312,0.0145902552037499,0.0,0.8558433374158902,0.0809660504864722,0.0268957370331558,0.152230600569811,0.0338713682756883,0.0313207916876838,0.0348149492806141,0.4879708987344241,0.1486079605187623,CCC1(CC)C(=O)N2Cc3ccccc3CN2C1=O,2,2.1050917630000003,CCC1(CC)C(=O)N2Cc3ccccc3CN2C1=O
6196,0.5734010438055728,0.5084062396768333,0.0206021496862566,0.0948916895916134,0.2904098105702824,0.0,0.1390721263469485,0.0249255154027599,0.3524253841525919,0.2200075506760828,9.134120781371808e-05,1.0,0.6121723106584305,0.3640169405629371,0.1367940908008572,0.8350377344227394,0.0,0.692717908500228,0.0368671539663439,0.1075981130588553,0.4281605234749525,0.0,0.0242482585298806,,,0.0,0.1753677496634436,0.5357255774199843,0.2664103270870908,NCCSSCCN,2,2.2303576730000003,NCCSSCCN
12248,0.5751581630975358,0.7301864883442117,0.0051901264870642,0.2753817811725819,0.5262647297169697,0.0230189902985977,0.0112921460539667,0.0067413735579888,0.3524355911954918,0.4492891247093202,0.12371700213695,1.0,0.4563853899450668,0.3570300797475505,0.15159717762593,0.9489836649876476,0.0,0.5085064596861034,0.0047089671521703,0.0530777646239325,0.8533597389025863,0.0251643919746284,0.0142138321017522,0.3002018198660736,0.0437343007299866,0.0287352000030669,0.0347526165249631,0.4882402568188547,0.0495846084342589,CCCCC(CC)COC(C[n+]1ccccc1)c1ccc(C2CCCC2)cc1,1,3.182524211,CCCCC(CC)COC(C[n+]1ccccc1)c1ccc(C2CCCC2)cc1
3859,0.995656530657939,0.761239403436375,0.0259664680615214,0.1126307846776651,0.5067700447612091,0.0344440473825803,0.1358804014671958,0.0285650475543783,0.3488238469959939,0.4494156466691874,0.0455787239592903,1.0,0.8198986028016216,0.3574358606187541,0.2662460661560441,0.8450977030438708,0.0116991360272643,0.4063885749977255,0.0427901797740701,0.0786799899287968,0.9951935258149026,0.0598737413678355,0.0649994056129633,0.1589762009622553,0.089060171975408,0.0456688773600645,0.2040017929264575,0.413259505457069,0.1644673270790767,COC(=O)CSc1cc(N=c2sc(=O)n3n2CCCC3)c(F)cc1Cl,3,1.731199687,COC(=O)CSc1cc(N=c2sc(=O)n3n2CCCC3)c(F)cc1Cl
11651,0.5769658950076495,0.9367686248697576,0.0161760921633444,0.254356048508049,0.3736807666618978,0.0118621935246749,0.0087487229747975,0.0059087712177403,0.3253901215702297,0.3184285768023693,0.0591645062370716,1.0,0.5276495012900688,0.3593660328233422,0.1547071857554833,0.9604678913584868,0.0053748415262029,0.5013475640686142,0.0146764605520734,0.0561790697707233,0.8556372934233709,0.0211172340269259,0.0115046959932005,0.0298114743736508,,0.0096190975643118,0.0348050411611132,0.4880211511490235,0.089260884912654,CC1(C)CC(=O)CC(C)(C#N)C1,1,2.943946824,CC1(C)CC(=O)CC(C)(C#N)C1
9157,0.4423723436766502,0.7400975647113185,0.0177200657178487,0.2928809073279955,0.4816030205135112,0.047020697610018,0.0660693610441023,0.019454453114988,0.3490048919586691,0.446097009163479,0.0193148488112453,1.0,0.6366369141716723,0.3574405794725301,0.2662335524865287,0.950703014588224,0.0119837555257806,0.3945004526926171,0.01607729746233,0.0219728006738215,0.8565697293171615,0.0265535310873126,0.0371204623371027,0.1902313065374404,0.0731219213435424,0.0112819549522427,0.2040105800498286,0.4879244181392631,0.0,COC(=O)C(C)Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1,2,2.801810586,COC(=O)C(C)Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1
7520,0.5815822783744176,0.7644361960694293,0.0426651358894673,0.2811081821359176,0.5129907453873787,0.0593441834973329,0.0113298508133729,0.0309740258521617,0.3471992688817757,0.4338112813422073,0.0394734512273189,1.0,0.6360034061251406,0.3570341158114403,0.213061241920511,0.9490466539431428,0.0226109287573403,0.4094934807962536,0.0387097932867584,0.1029240908186892,0.99520199207089,0.0233419171272157,0.0490188677757052,0.1679206237790164,0.221481910413388,0.0099729615734309,0.0349653591044279,0.4852840286612263,0.0967951185928113,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1,3,1.370069942,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
155,0.4411413806611395,0.9378568085038662,0.0200914507413052,0.0212423642785923,0.3815725530250108,0.0448406769379447,0.1429069315783617,0.0373490035445275,0.3513572414759942,0.4289334769708385,0.0103079165089854,0.8834106784522237,0.7027204813678266,0.3637785048912597,0.1676651775084188,0.8269885750352622,0.0177617848837727,0.261013614923545,0.0332788563423788,0.0622072743309023,0.9948839692341646,0.0,0.0444123421674324,,,0.0,0.1748349878354022,0.4882037251467882,0.0,CC[S+]([O-])CCOP(=S)(OC)OC,2,2.613295528,CC[S+]([O-])CCOP(=S)(OC)OC
2348,0.6024270499345874,0.941420354200068,0.1130426176290108,0.0320187033657607,0.6435524245356539,0.1000861980622936,0.1359585714151278,0.0545030459193603,0.3449565949086872,0.4701489923893726,0.0073150520623366,1.0,0.7395441521606136,0.3566873261903526,0.2947473446203505,0.8460982825432658,0.0684455165305533,0.5243125285803458,0.1085828199924569,0.0530777646239325,0.9952039321251146,0.0685832320371006,0.1250210566648312,0.5141393993100843,0.2701975501951821,0.0320378860208529,0.1745611055109403,0.4852797645990813,0.1872790146374865,Nc1c(N=Nc2ccc([N+](=O)[O-])cc2)c(S(=O)(=O)O)cc2c1C(=O)/C(=N\Nc1ccc(-c3ccc(NN=C4C=CC(=O)C=C4)cc3)cc1)C(S(=O)(=O)O)=C2,3,1.717580122,Nc1c(N=Nc2ccc([N+](=O)[O-])cc2)c(S(=O)(=O)O)cc2c1C(=O)C(=NNc1ccc(-c3ccc(NN=C4C=CC(=O)C=C4)cc3)cc1)C(S(=O)(=O)O)=C2
4893,0.5961255514940154,0.9398562170768112,0.033468595973792,0.031971986761454,0.475079318874814,0.0320905086442613,0.1359162745977657,0.0357049799410735,0.3456644408657957,0.4553109323097895,0.0103079165089854,1.0,0.7083383244456497,0.3574505275100197,0.2075439205701368,0.8462740453222363,0.015876322437322,0.4411741259512843,0.0333758373592428,0.0616637058756298,0.8557663899696936,0.0536778617602788,0.0511110662049205,0.0920370914614516,0.0479013483916122,0.0252396522679045,0.1745516918329075,0.4879039393774004,0.1924731188056477,Cc1c(N(C)CS(=O)(=O)O)c(=O)n(-c2ccccc2)n1C,2,2.016145748,Cc1c(N(C)CS(=O)(=O)O)c(=O)n(-c2ccccc2)n1C
8885,0.5760003097730741,0.935656128871229,0.0038480571666105,0.253631419893893,0.4079960202087249,0.011091493833384,0.0660266310470137,0.0665178178915821,0.3525855028058573,0.4046643805058252,9.134120781371808e-05,1.0,0.6063124569414841,0.3599843134225047,0.1610304719951317,0.96309212597897,0.0,0.5591061601089611,0.0034913166071011,0.024215163854356,0.7131284751830312,0.0566450608613104,0.0362190530196133,,,0.0299687000858698,0.2040017834319696,0.5353721003720076,0.4102537975855629,ClC=CC[N+]12CN3CN(CN(C3)C1)C2,1,2.634896248,ClC=CC[N+]12CN3CN(CN(C3)C1)C2
6887,0.4423315918241681,0.9378566435388516,0.0177200657178487,0.0157241703839999,0.3673302281002547,0.0459661554626285,0.1437060506152483,0.0264747920468659,0.3472866900970804,0.3950884281688005,0.0103079165089854,0.8964180842803697,0.7518934425191766,0.3635618914824569,0.2041141291406841,0.8235012046180336,0.0056513233957859,0.4227531117817483,0.0402147949929059,0.0924969426987891,0.8565487335288329,0.0,0.0439002821399874,0.0064543735329626,,0.0,0.1749161483382082,0.4879268314825739,0.0,COP(=S)(OC)SCOC(C)=O,1,3.393711032,COP(=S)(OC)SCOC(C)=O
10012,0.5769558092546345,0.7663337379018458,0.0432193828064688,0.3123094395519187,0.499756489645808,0.023439002723562,0.0113402845264257,0.0295516393481703,0.3524453676145428,0.3936321743281489,0.0197823962175663,1.0,0.6300376991278469,0.3570426583727847,0.2141863926077559,0.9491106823458704,0.0,0.374007900372834,0.0392126578186454,0.0795379690333354,0.853756109930033,0.0433411335447726,0.044638544922822,0.1756891011016308,0.1661991927708088,0.0114690629744396,0.0347669374011467,0.4881715919239838,0.2510691920945636,COc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1,2,2.444937334,COc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
5085,0.5959620676147332,0.9361321757466984,0.0201666699657554,0.2562407748710669,0.4743098162961694,0.0126340903972739,0.066069327453104,0.0263202709174498,0.352969439555899,0.3551744882978127,0.0397479994135888,1.0,0.662215860498423,0.3570602271741724,0.2293570866108837,0.9489091259056812,0.0060587090966886,0.5150585649089015,0.0182970851816597,0.0439456013476431,0.734163000099829,0.025602933929826,0.038183224963129,0.143327504159581,0.0562755487149115,0.0084805876313649,0.2040105790341423,0.4883120683836768,0.1848398929999709,CC(C)(C)C(O)/C(=C\c1ccc(Cl)cc1Cl)n1cncn1,1,2.837741561,CC(C)(C)C(O)C(=Cc1ccc(Cl)cc1Cl)n1cncn1
2781,0.5741369369813476,0.7631068661426145,0.0012826857222035,0.3035536924032301,0.487361686407452,0.0,0.0124251026042787,0.0253721997245159,0.3548429321836309,0.3223160459071681,0.0190403006249754,1.0,0.4427163042727887,0.3564626197926212,0.216008630253047,0.9462135427685756,0.0,0.5359187849041567,0.001163772202367,0.0572634389105794,0.7118184436135875,0.0331953446842617,0.0070189990018844,0.3748233371443831,0.1197533709790306,0.0242592658094324,0.0175112739348209,0.5355624529717615,0.0600543740673469,CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1,1,2.988673814,CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1
12787,0.5798344639519273,0.4948897997276044,0.011651061976682,0.3420944646897313,0.1572283478293697,0.0,0.003906365667884,0.006678571760182,0.3417001880200047,0.2580003468714906,0.0103079165089854,1.0,0.6459937053042618,0.3637079957764491,0.1166336614016985,0.9817962464878104,0.0,0.5821582273657369,0.0105709308381674,0.0,0.8585551348476829,0.0,0.0114154348039426,,,0.0,0.0348997376992395,0.4858985081227152,0.2783652010695759,CCN=O,2,1.902120546,CCN=O
10407,0.5747348031146873,0.7541851135967778,0.0313189097171361,0.2854679279635444,0.4155716093832334,0.0244962839219488,0.0116387779758734,0.0224048048223454,0.3473295161763415,0.4147657545417462,0.0184810815636996,1.0,0.6250606871739095,0.3566594168928128,0.2146449453660342,0.9472059752767844,0.0119220905913562,0.5667986716849727,0.0284154379411289,0.1028968682959475,0.8556558513017184,0.0340118162426031,0.0238313247873776,0.1466169014773404,0.0654095241471157,0.0206685421606054,0.0348385775157644,0.4879528101183197,0.1581837533750031,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,2,2.009087415,NC(Cc1c[nH]c2ccccc12)C(=O)O
2118,0.574301490677722,0.7439132291764177,0.026932441259724,0.286892132104708,0.5549938049384153,0.0353011962482369,0.012551153628368,0.0629493155534611,0.3491027569708723,0.4016198399947915,0.0286976568648714,1.0,0.558387410055233,0.3558940981830062,0.1898679097908204,0.9434197480669254,0.0,0.3751066635745038,0.0244356243601946,0.1966712501311073,0.856540357698286,0.0474686901853392,0.0394764460116177,0.3103805265734869,0.0749609701596537,0.0274006950540819,0.0348415168728964,0.4879383591482124,0.1178639569952776,COc1ccc2cc(C(C)C(=O)OCCN3CCN(Cc4ccc(N)cc4)CC3)ccc2c1,2,2.446749719,COc1ccc2cc(C(C)C(=O)OCCN3CCN(Cc4ccc(N)cc4)CC3)ccc2c1
5288,0.595902032760377,0.9378647795936228,0.0284289079356281,0.0212424815107417,0.4545230683038851,0.0452961922260398,0.1429066340858069,0.0310026952190899,0.3490265203463717,0.4891992812403606,0.0197823962175663,0.8651322850026577,0.7555678569428302,0.359168309843517,0.1913808745844025,0.8269887119802565,0.0121868409716472,0.3864475060927936,0.0408433756577647,0.1135876174266732,0.8557939627482838,0.0166750357136659,0.0586014403201402,0.0308759867710078,0.0345428495674741,0.0031415841091483,0.1748346639322192,0.4879887239119924,0.1350940642975954,CCCOP(=S)(OC)Oc1cnn(C)c(=O)c1OC,0,4.757,CCCOP(=S)(OC)Oc1cnn(C)c(=O)c1OC
13029,0.4430167682296799,0.9587640853349492,0.0467032205704784,0.2338673049923636,0.5968595280336261,0.0844364562550285,0.0109781023200417,0.0405062480765455,0.3468420113150868,0.4095645455203358,0.1848335774126655,1.0,0.5026962056172601,0.3576573933931846,0.1566957956719051,0.9520038468542544,0.0231499808134788,0.4125249850753921,0.0423735205905066,0.0495786693231476,0.8567735883658507,0.0846553590727346,0.0410653945033282,0.2993880545777285,0.1046837804879966,0.0416335677978375,0.0348823569769154,0.4878635776206312,0.0,CC12CC[C@](C)(C(=O)O)CC1C1=CC(=O)[C@@H]3C4(C)CCC(OC(=O)CCC(=O)O)C(C)(C)[C@@H]4CCC3(C)[C@]1(C)CC2,2,2.367292771,CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC(=O)CCC(=O)O)C(C)(C)C5CCC43C)C2C1
1055,0.5769656556729637,0.7108097220881717,0.0094182386824758,0.3027673948480583,0.3500410104895065,0.0,0.0094824924971556,6.257541731269304e-05,0.3252505949568041,0.3205229990761094,0.0678968903530615,1.0,0.4439570207137334,0.3585304990845421,0.1286501975780391,0.9564800209975494,0.0,0.5109290183451377,0.0085451051525655,0.0265811120099755,0.7230444809429437,0.0,0.0056569531482101,0.0413001809017478,,0.0,0.0177823950866556,0.5348788051941468,0.0968014898856252,CCCCCCC(C)=CC#N,2,1.94417555,CCCCCCC(C)=CC#N
5545,0.442253352040137,0.936148894136331,0.0147667214315406,0.2657570284844459,0.3869169061235802,0.0244962839219488,0.0112708316604431,0.0112589689847476,0.3472975316620303,0.4215396155840609,0.038731355634728,1.0,0.5055086404785324,0.3569865740267182,0.1794735031880835,0.9487524619596428,0.0059250464290919,0.5850228616184385,0.013397747885275,0.0,0.8556587686579977,0.0078926759647591,0.0113424724576172,0.0912074114891395,0.0190096627068851,0.0060459814369954,0.0348385576588847,0.4879529994417343,0.0,CC(C)(C)c1ccc(C(=O)O)cc1,2,2.402794127,CC(C)(C)c1ccc(C(=O)O)cc1
6035,0.5747167253943808,0.7600730163178722,0.0191690255151527,0.286214096251878,0.4891907729739134,0.0353011962482369,0.0660275139952011,0.0239842926097164,0.3491144612828267,0.456527233627549,0.0674293429467405,1.0,0.5993524369343172,0.3566484384329827,0.1993177324479013,0.9471080344926692,0.0,0.3961744355779469,0.0173919290242632,0.050673107861276,0.8565724842808891,0.023703888406,0.0319515670675213,0.1894846299239789,0.0724797404081113,0.0092176831611391,0.2040017873721151,0.4879379448544423,0.0557398301880451,CCCCCC(C)OC(=O)COc1ccc(Cl)c2cccnc12,2,2.1238594,CCCCCC(C)OC(=O)COc1ccc(Cl)c2cccnc12
9559,0.5740454533675738,0.7294650439648678,0.0325184584017894,0.3159595344973429,0.4991976428175763,0.0707450846593678,0.009376198436274,0.0630030485624497,0.3467673001385797,0.4193202404679774,0.0307410671113289,1.0,0.5805708913652017,0.3588567005010862,0.1629438043007074,0.9578133713253956,0.0177751392872759,0.4151131925761665,0.0295037804637129,0.1590380939482201,0.8571592844676414,0.0,0.0443515136326301,0.0990103190228851,0.0376146042005304,0.0,0.034876494733978,0.4878635272904693,0.0554156943688299,C=C(C)C(=O)OCCN(CCOC(=O)C(=C)C)CCOC(=O)C(=C)C,3,1.548241551,C=C(C)C(=O)OCCN(CCOC(=O)C(=C)C)CCOC(=O)C(=C)C
3877,0.574768817383301,0.9376828799960056,0.0268493042221738,0.0311474465876664,0.5528511486493205,0.0685966887424405,0.1357525903582277,0.0714380888125176,0.3503699580408613,0.379574059104068,0.1429506324291177,0.805282419718699,0.5422384474015639,0.3609210920906819,0.1123433848365392,0.8493929299964561,0.007764696462892,0.1223302899428359,0.0369713187622348,0.0821603756424255,0.994889108569437,0.0,0.0518417812757156,0.0422236816297504,,0.0,0.1745017117896817,0.4880561775081187,0.0386621773227005,CCCCCCCCCCCCCCCCSCC(COC)COP(=O)([O-])OCC[N+](C)(C)C,1,3.317681063,CCCCCCCCCCCCCCCCSCC(COC)COP(=O)([O-])OCC[N+](C)(C)C
9696,0.4394219791491194,0.7033572377006153,0.008008867950672,0.2839661671568566,0.392892517688594,0.0126340903972739,0.0074098237566593,0.0119034857091006,0.3524240717497643,0.2288007857551031,0.1057948091873851,1.0,0.4060649659617106,0.3607205513686524,0.0881495129998979,0.9670379554872884,0.0,0.6975907963563709,0.0072663924857671,0.0289035036829259,0.7110141188455131,0.0,0.0056718116820185,0.0285041298671685,,0.0,0.0347353132351875,0.4883122466304728,0.0,CC(C)CCCCCCCCCCO,3,1.301780601,CC(C)CCCCCCCCCCO
7951,0.5760685232466993,0.7117595070787892,0.0256062075654704,0.1174198991737206,0.3554031574933864,0.0238309007783555,0.1356887097847265,0.0287671796503276,0.3473645344707379,0.4857935377579466,9.134120781371808e-05,1.0,0.8019461778667772,0.3637744256208458,0.2344355441743497,0.8489163434102721,0.006048062309157,0.5456553896505569,0.0414073023113808,0.0755020112224139,0.8568365572743413,0.0063445084526332,0.0377179995378616,0.0258710025613917,0.0048356959214902,0.0577145853858713,0.1745106164932109,0.4876758871610221,0.2098686235410534,NC(=O)O/N=C1\CSCCS1,1,3.568,NC(=O)ON=C1CSCCS1
6258,0.6024023010539794,0.7281269570552854,0.0110691027138304,0.3511890401274317,0.4460327799499953,0.0,0.0110866744942282,0.0143113477691795,0.3529526238740634,0.3331459132226018,0.0103079165089854,1.0,0.5197230905005888,0.3572089581299736,0.2031602564829407,0.94990036166251,0.0,0.4637655228812917,0.010042923079686,0.0865446392749989,0.7400909186708707,0.021916218546247,0.0202955289465352,0.1420215849288971,0.0215683802248714,0.012091962873991,0.0191537538572295,0.5251143174426243,0.2122364703151372,Cc1cccc(N=Nc2ccc(N(C)C)cc2)c1,2,2.202891365,Cc1cccc(N=Nc2ccc(N(C)C)cc2)c1
9299,0.5742491786711994,0.7540321353349306,0.0178823808863991,0.283219082264032,0.5325945005867211,0.0360730931208359,0.0124292855971385,0.0632943091503308,0.3526825007257519,0.3640317664928527,0.0090982735100735,1.0,0.5542710743255197,0.355962761715973,0.1965533814296039,0.9437468562188176,0.0060587090966886,0.3777774127124614,0.0162245649323826,0.1667220198191919,0.8537637358586141,0.0409188421882593,0.0338881163532028,0.2794730009143462,0.0482053810302591,0.0282107029758301,0.0347703083705634,0.4881797372326101,0.0965321146973938,COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,3,1.718777291,COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1
1118,0.4422722748317318,0.935431360151455,0.0104119242265286,0.2659757108922589,0.4620428178646368,0.0235816948864559,0.0109878951872001,0.0117588753081838,0.3418270910553669,0.3985834947328436,0.0674293429467406,1.0,0.4704288945375373,0.3572493955053719,0.168285433908896,0.9500567349942712,0.0055595223406923,0.4173856223934705,0.0094466694204486,0.0,0.8566096060156125,0.0063445084526332,0.0124711582616401,0.1092704993784002,0.0095048313534425,0.0069812980203296,0.0348393345009544,0.4879542775970471,0.0,C=CC(C)(CCC=C(C)C)OC(=O)Cc1ccccc1,3,1.560126708,C=CC(C)(CCC=C(C)C)OC(=O)Cc1ccccc1
3744,0.6024075346272755,0.9412403990178672,0.0609592430570676,0.0315718502073885,0.5873946188495,0.0914289150670493,0.1359129325221699,0.0552460342844093,0.3465182434728557,0.4486400991894964,0.0264468880108134,1.0,0.7202417456943907,0.357423120494537,0.2389449855650711,0.8463976145727855,0.0275497656649389,0.3766404203831555,0.0583179181408379,0.1310364626472341,0.8561330709509032,0.034391593615609,0.0889126051828953,0.2243969287640841,0.2022842283848912,0.0160502701758229,0.2040017967099864,0.4879167264903586,0.1273292102023069,COc1cc(NC(=O)C(N=Nc2cc(OC)c(S(=O)(=O)Nc3ccccc3)cc2OC)C(C)=O)c(OC)cc1Cl,3,1.7715749159999998,COc1cc(NC(=O)C(N=Nc2cc(OC)c(S(=O)(=O)Nc3ccccc3)cc2OC)C(C)=O)c(OC)cc1Cl
10431,0.5761595540378932,0.936826276672804,0.0232189869158138,0.2665953851883053,0.516946084467565,0.0460870040075247,0.0660694837156544,0.0359244201860651,0.3526344290371322,0.4041612274691637,0.0375115899470802,1.0,0.6916663913301636,0.3567606433396696,0.2458714796989659,0.9474519836482792,0.0057442031551818,0.379068401882535,0.0210664319965517,0.1286590975365562,0.8558306159418483,0.0780986549907057,0.0529173882124565,0.1928295520415288,0.0794975898013985,0.0347477773812626,0.2040105832410269,0.4879859257193013,0.1008124636909966,CCOC[C@@H]1CO[C@@](Cn2ccnc2)(c2cc3cc(Cl)cc(Cl)c3o2)O1,2,2.599072652,CCOCC1COC(Cn2ccnc2)(c2cc3cc(Cl)cc(Cl)c3o2)O1
9877,0.5732465968320886,0.9361287837736793,0.0103010748431283,0.2571735530519169,0.3724257164919462,0.0,0.0110302424471505,0.0056617920940539,0.3531437021962793,0.286996635959575,0.0476466162820331,1.0,0.4480119519590591,0.3571940089561898,0.1438214513467133,0.949792203074434,0.0,0.600701644738243,0.0093460965140712,0.0242314524902392,0.5765259644360109,0.0051802694592421,0.0055685579928553,0.0612533319278681,0.0145070877644708,0.0069812980203296,0.0174251088004233,0.5357766056142054,0.0873481368430052,CC(c1ccccc1)C(C)(C)N,1,2.957617927,CC(c1ccccc1)C(C)(C)N
7443,0.5815816856428431,0.9389858414069566,0.0256695500702705,0.0205625449896066,0.459800549519316,0.0345652543005936,0.1429084624541501,0.0229927234490078,0.3473425304965105,0.4341696989105293,0.0287893285198262,0.8886035562668633,0.777423564602499,0.3572407813732728,0.2417613873124851,0.8270244261932386,0.0114799567110164,0.4386837539467063,0.0383398286668701,0.134679952363953,0.9952013438424248,0.0427269626812946,0.052753064650301,0.1026657788691471,0.0239506741958061,0.0464878556894246,0.1748346416488242,0.485286320828152,0.138681130060577,O=[N+]([O-])c1ccc2c(c1)COP(=S)(N1CCCC1)O2,1,3.079580613,O=[N+]([O-])c1ccc2c(c1)COP(=S)(N1CCCC1)O2
4025,0.5736088524456162,0.9378572157966344,0.0224826302975118,0.015723404808582,0.4067477565934226,0.0459661554626285,0.1437061279914663,0.0397067847326046,0.3490912019261715,0.4588402712655281,0.0103079165089854,0.8994365196609219,0.7533271190723408,0.3637456616672605,0.1759273457442856,0.8235003445190862,0.011699385704943,0.4283778037313336,0.0445358380776206,0.11600633086033,0.8565551439762098,0.0,0.0506392831085509,0.0169152438915214,,0.0,0.1749161514063046,0.4879264047644902,0.0822956496360531,CCOC(=O)NCCSP(=S)(OC)OC,1,3.4032413010000004,CCOC(=O)NCCSP(=S)(OC)OC
9616,0.5761349709231338,0.7663799171494606,0.017466695698648,0.324569620427758,0.4771123490049329,0.011719501361781,0.0113680212053934,0.0163964155971008,0.3491132550688704,0.4276320014700248,0.0205244918101572,1.0,0.5820270261171093,0.3568735447510675,0.2334728732224563,0.9483082811368708,0.0,0.3794005135010104,0.0158474165334674,0.0,0.8557029480988192,0.0347373351509365,0.0267724415869737,0.2076218930595208,0.0794975898013985,0.0148126545206389,0.0348071539890349,0.488009084937626,0.1278214940929972,CCOc1ccc(-n2c(C)nc3ccccc3c2=O)cc1,2,1.7664236919999998,CCOc1ccc(-n2c(C)nc3ccccc3c2=O)cc1
818,0.4430167682296899,0.9587640853349436,0.0467032205704784,0.2338673049923631,0.5968595280336261,0.0844364562550285,0.0109781023200417,0.0405062480765455,0.3468420113150867,0.4095645455203368,0.1848335774126655,1.0,0.5026962056172601,0.357657393393183,0.156695795671905,0.9520038468542668,0.0231499808134788,0.4125249850753902,0.0423735205905066,0.0495786693231476,0.8567735883658486,0.0846553590727346,0.0410653945033282,0.2993880545777285,0.1046837804879966,0.0416335677978375,0.0348823569769155,0.4878635776206307,0.0,CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC(=O)CCC(=O)O)C(C)(C)C5CCC43C)C2C1,2,2.367292771,CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC(=O)CCC(=O)O)C(C)(C)C5CCC43C)C2C1
2706,0.4423077602588541,0.9363665332274682,0.0140659949721886,0.268815072191613,0.4233368178998079,0.0353011962482369,0.0660273112703869,0.01843767344886,0.3490909244153861,0.4381684083544352,0.0390059038209979,1.0,0.5933521528380961,0.3574603084869738,0.2006457181701564,0.950903544610556,0.0055595223406923,0.3954394073735311,0.0127619834413893,0.0219728006738215,0.8565609242934884,0.0125062767852494,0.0245979638878736,0.0806041407995666,0.011514283189158,0.0060459814369954,0.2040017846715162,0.4879380276881013,0.0,CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1,2,2.411945502,CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1
5983,0.6045494996381569,0.9379739318760044,0.0201666699657554,0.2632926053681407,0.5635603718147898,0.0126340903972739,0.012166374236609,0.0203817662843466,0.3538286221590219,0.3840697212953005,0.0569382194592989,1.0,0.5178795659213394,0.3566482375261796,0.2257871089542256,0.9471154263523924,0.0053748415262029,0.5214989957021707,0.0182970851816597,0.0717172846700635,0.7428532012681531,0.0577901574795567,0.0273870433516932,0.3489387788510323,0.1214715013206641,0.0325963606425608,0.0347354588479777,0.488311920289138,0.1184810490446459,CC(C)(c1ccccc1)c1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)c2ccccc2)c1,3,1.76157091,CC(C)(c1ccccc1)c1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)c2ccccc2)c1
9811,0.5732446773022308,0.7051270753037185,0.0139551455887883,0.2818813786464325,0.2985561108916494,0.011719501361781,0.0082077021694451,0.0128489800677941,0.3527274291212685,0.3172676998525382,0.0280472329272353,1.0,0.5567766273871486,0.3597350938899978,0.1300654918310143,0.9620978700667518,0.0,0.3771492477883906,0.0126614105350119,0.0286317194552897,0.8534779431959755,0.0063445084526332,0.0123577310598443,0.0392661070671372,,0.008550308946055,0.034752615649044,0.488240365871477,0.1349529717108013,NCC1CCC=CO1,2,2.0536929390000003,NCC1CCC=CO1
6206,0.5732449281747816,0.739588386397606,0.0263188107444723,0.3160229959288849,0.3570240337563438,0.0252681807945478,0.010955412443306,0.0170027960624057,0.3526418100416846,0.3819145607900691,0.0095658209163945,1.0,0.6031889676445242,0.3572234200095205,0.1772298937866642,0.9498530414759612,0.0,0.6216664721787435,0.0238788814856054,0.0,0.7126399191122373,0.0161929921688284,0.0173613819173652,0.0991158672616313,0.0239506741958061,0.0052359735152472,0.0347456012756535,0.4882579967420554,0.0976442687966603,NCCc1ccc(O)c(O)c1,2,1.728990745,NCCc1ccc(O)c(O)c1
6497,0.5743384729667065,0.7522863139718721,0.0093232249252756,0.1188469444900597,0.5009291947467565,0.0118621935246749,0.1356458089608802,0.038342781700877,0.3490242171889364,0.3453249660488571,0.043704297635193,1.0,0.5650443219183486,0.3572100513171274,0.2014063533481494,0.8492503817264913,0.0,0.4940211428265985,0.0175463802733427,0.1238931052065271,0.8556428537106945,0.0346455476809275,0.0270344000750697,0.2642630676256987,0.0841173820100242,0.0187328758866676,0.1745017011461938,0.4880210141263523,0.1117238511475101,CCC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2,2,2.833136908,CCC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2
1744,0.5746126487872336,0.744290025819435,0.0128031037827352,0.2524232039514065,0.4305661595562663,0.0118621935246749,0.0090793052734756,0.031468963161121,0.3490549388912099,0.3863616365187845,0.0563790003980231,1.0,0.5251285824281018,0.3601677230526692,0.1373822379386832,0.964348515325506,0.0,0.5107515589794709,0.0116161706865896,0.0880952918483943,0.8556554233599453,0.0930384024998426,0.0190933747629708,0.1728707986110112,0.1063581234407139,0.1225159096477152,0.0348052220544137,0.488020472085149,0.1564633425887857,CN(C)C(=O)NC1CCC2C3CCC(C3)C12,2,2.142881992,CN(C)C(=O)NC1CCC2C3CCC(C3)C12
9079,0.4427602699724109,0.9423169382541292,0.0135157069617371,0.0308261557173399,0.4374658440910969,0.0208265225705754,0.1359644150685219,0.0085720004606992,0.3468936184278736,0.404595486390761,0.0145387629168595,1.0,0.7026268660054381,0.3574678920026107,0.3333071354869433,0.8450166367495141,0.0097643157379881,0.5281372395399304,0.0152727142113108,0.0439456013476431,0.8550209364125163,0.0219780219780219,0.0307712036001176,0.1595779029699106,0.0222338363809502,0.012091962873991,0.2040105804920855,0.487991009063806,0.0,O=S(=O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,2,1.845880625,O=S(=O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
8693,0.5740529856115602,0.9422845659602536,0.0295651141154813,0.0312211839732256,0.452850967281886,0.0453228064925242,0.135912761562728,0.0378608549876176,0.3465310817643877,0.4108895310327199,0.0452129708966601,1.0,0.6420013320651001,0.3574733679244844,0.1825536853384351,0.8463987028201035,0.0158740208224964,0.5353483769492413,0.0298342342989529,0.0875531072784663,0.8557321204317418,0.0044862449501523,0.0370764545722594,0.0686170511536486,0.0018133859705588,0.0069812980203296,0.1745499583541503,0.487874527331174,0.0688507648310879,CN(CCCCCC(=O)O)S(=O)(=O)c1ccccc1,2,1.881022141,CN(CCCCCC(=O)O)S(=O)(=O)c1ccccc1
2312,0.5815905533265175,0.7431412016895464,0.0284328668421781,0.3347900370747906,0.3764593729496104,0.012180793724421,0.0107331695306672,0.015115935560684,0.3473822181916577,0.4352996357189246,9.134120781371808e-05,1.0,0.7213911127701823,0.3573417968704361,0.2852168589477221,0.9507503831896889,0.0048868076169572,0.5244486694549544,0.025796950485803,0.0530777646239325,0.9952008951006338,0.0265030687965787,0.0315813895453178,0.0890468516335389,0.0239506741958061,0.0133475088055415,0.0349586091414298,0.4852883673886804,0.3170675744648015,O=[N+]([O-])c1ccc2nc[nH]c2c1,2,2.008429827,O=[N+]([O-])c1ccc2nc[nH]c2c1
10640,0.577129992885806,0.937970291093684,0.0804212276569211,0.2574390431003617,0.5229811742315503,0.0976997513620076,0.0091354291423445,0.0766843309464875,0.3468505080990116,0.4695343439970596,0.0445667836578373,1.0,0.7390215813618882,0.3589688620007584,0.2525142818874514,0.958348455141576,0.041767467465696,0.4054605135894402,0.0729656435768035,0.0265811120099755,0.8559144080849909,0.1161791461375705,0.0821222204707119,0.103782708569028,0.1839613627656009,0.0440711683684524,0.0348713448573128,0.4878636508824593,0.235855544820457,Nc1ncnc2c1ncn2C1OC2=CC(C(=O)O)(C(O)C(=O)O)OC2C1O,1,3.579,Nc1ncnc2c1ncn2C1OC2=CC(C(=O)O)(C(O)C(=O)O)OC2C1O
10275,0.5736092353151319,0.7419974313979875,0.0262871394920722,0.2733338192411975,0.4374352133771211,0.0363584774466237,0.0660691115145111,0.017230448603264,0.3472702306365519,0.404195477181095,0.0095658209163945,1.0,0.7325056905265561,0.3574459848706132,0.2882375356408017,0.9507684418205264,0.0176731029934903,0.5523816729170913,0.0238501463694976,0.0219728006738215,0.8558262154042124,0.0655431655836517,0.0354904385714441,0.1257982531873175,0.1049618921238522,0.0441882761730651,0.2040105761641698,0.4879123651961803,0.0740507573652189,O=C(O)C1CC1C(=O)Nc1ccc(Cl)cc1Cl,1,3.119850454,O=C(O)C1CC1C(=O)Nc1ccc(Cl)cc1Cl
6804,0.576517836982221,0.7676473277686985,0.025127179872919,0.2877084804556545,0.4502806575647934,0.0118621935246749,0.0095298477519286,0.0216284872176407,0.3489020763011355,0.4465191815283684,0.0381721365734523,1.0,0.6362358100740548,0.3584701892602788,0.2297791235351496,0.9563959963311852,0.0,0.469820479165983,0.0227977227420484,0.0784508231273047,0.8558590445638585,0.0413067713420803,0.0325568649863539,0.1393668405612318,0.0827443628877408,0.022091473174953,0.0348151254992801,0.4879704980349775,0.2167756799459768,Cc1cccc2ncc(C(=O)NC3CC3)c(=O)n12,1,2.988141405,Cc1cccc2ncc(C(=O)NC3CC3)c(=O)n12
1285,0.5741387058287224,0.7516072166903118,0.0049367564678635,0.272229465111873,0.5105193956310032,0.011719501361781,0.0117420263235148,0.0305258283659999,0.3548493512572424,0.3236457247748373,0.0927826053584289,1.0,0.4796018490971442,0.3568972553789815,0.1896780689248839,0.9483273001304788,0.0,0.5052748836252308,0.0044790862233077,0.0528631719455289,0.8534791123759016,0.064213899275228,0.0141619867493412,0.4084089720196974,0.1416624193454071,0.060624314059769,0.0347526340446755,0.4882402858402629,0.0538719954064143,CN1C2CCC1CC(OC1c3ccccc3CCc3ccccc31)C2,1,2.87470327,CN1C2CCC1CC(OC1c3ccccc3CCc3ccccc31)C2
12927,0.5748952856003886,0.9377888818391772,0.0190225459728023,0.2522815890132697,0.5644081805123032,0.0235816948864559,0.0111460618476639,0.0696902759368944,0.3491176434745301,0.4640428740791658,0.1410900987139753,1.0,0.51723867140245,0.3571305539418016,0.1394973879166163,0.9494768861634248,0.0,0.461859602087078,0.0172590291122644,0.1366654931680746,0.856618359549679,0.1120536025786027,0.040874664190868,0.1665566292419061,0.0531290427330158,0.0941202759603615,0.0348395413475235,0.4879534680392486,0.151835734642713,CN1CC[C@@]2(C)c3cc(OC(=O)NCCCCCCCCCCN4CCCCC4)ccc3N(C)[C@@H]12,0,4.500807572,CN1CCC2(C)c3cc(OC(=O)NCCCCCCCCCCN4CCCCC4)ccc3N(C)C12
982,0.5747600923538732,0.7573061316709028,0.0180486549614996,0.2617249352234073,0.5022688107926773,0.0243535917590549,0.0117771471715101,0.0417429495110322,0.3418335952441066,0.3668458557394626,0.0369624935745404,1.0,0.5488075416524344,0.3565116811806315,0.1918148513770934,0.9465632521232148,0.0060587090966886,0.3751513401217318,0.0163754242919487,0.1057364132893302,0.8535882418430915,0.0600555914294167,0.0266409626361567,0.3119225232569718,0.1392017962204495,0.0416010217655838,0.0347607476704944,0.4881987253669656,0.1123123311780559,C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12,2,2.718721285,C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12
10547,0.4422689478047961,0.7268657256704548,0.0104119242265286,0.2823923362038235,0.2991212361387174,0.0235816948864559,0.0069664904397717,0.0127756549743119,0.3491355195665003,0.3926138918480008,0.0292568759261472,1.0,0.5267123638910837,0.3609501913580232,0.1428510199222161,0.9679624945751032,0.0,0.4104602666541014,0.0094466694204486,0.0,0.8565190742601152,0.0146520146520146,0.0123390723731691,0.0379734386122595,0.0145070877644708,0.0090689721554932,0.0348392496994753,0.4879544241653714,0.0,CC1CCCOC1=O,3,1.025,CC1CCCOC1=O
245,0.4426014373788871,0.7100382966929627,0.0208238484530572,0.2797616817032362,0.4796142202011482,0.0471633897729119,0.0074602981375498,0.0244719548651831,0.3488706108535989,0.3937611122759749,0.1507479217324657,1.0,0.4957775764726809,0.3608015713104002,0.1371691281969875,0.9673891285913542,0.0,0.4111434302720451,0.0188933388408972,0.0561790697707233,0.8568650794234143,0.0126890169052664,0.0251310030625727,0.1679406083716471,0.0191493215295859,0.0444287085449339,0.0348578083424662,0.4878635211908921,0.0,O=C(CCCCC(=O)OC1CCCCC1)OC1CCCCC1,3,1.491925854,O=C(CCCCC(=O)OC1CCCCC1)OC1CCCCC1
11766,0.4423342806305943,0.9379373581430566,0.0171697777073972,0.256538555191289,0.4832079935734046,0.0354438884111308,0.0117361513035985,0.0181134609416756,0.3252428229028786,0.3995035776449384,0.079130109433094,1.0,0.4962460399375713,0.3564641468681408,0.1796468663834602,0.9462164610786686,0.0060587090966886,0.4178683327751342,0.0155780248199565,0.0524705134128119,0.856608111423505,0.1660461314261944,0.018493003841415,0.1223470981243403,0.1357217662735702,0.1806471968023237,0.0348439349685017,0.487913100364815,0.0,C#CCC1=C(C)C(OC(=O)C2C(C=C(C)C)C2(C)C)CC1=O,1,2.814939205,C#CCC1=C(C)C(OC(=O)C2C(C=C(C)C)C2(C)C)CC1=O
9013,0.5732571531698365,0.7069572713987177,0.0207129990696569,0.3201105366868053,0.2666720494210046,0.0235816948864559,0.0052647216478302,0.0129009387924007,0.347337394317237,0.4627469641715296,0.0197823962175663,1.0,0.6203426294831259,0.3624941203298724,0.1193062321414399,0.9756510995400202,0.006048062309157,0.4287010649759797,0.0187927659345198,0.0,0.8565203250086654,0.0,0.0175037720758646,0.0105399478433887,,0.0,0.0348393907002537,0.4879539587241139,0.150317448139449,CCCOC(N)=O,2,1.7398828430000002,CCCOC(N)=O
10,0.5734035051908359,0.9349753220672652,0.0206021496862566,0.2642852906196696,0.2941765895923176,0.0,0.0071548212088067,0.0117693986038592,0.3524368514548647,0.2312498844830028,0.0573039725219291,1.0,0.4632243813706226,0.3607402188013682,0.075106407254544,0.9672969964706458,0.0,0.69726052663139,0.0186921930281424,0.0506630384630037,0.5718792787491114,0.0,0.0111092171495135,0.0129087470659252,,0.0,0.0174349160167443,0.5357255362441283,0.2613879807948639,CC(N)CC(C)(C)N,1,2.430758757,CC(N)CC(C)(C)N
11355,0.5751215059758576,0.7402233042553777,0.0258041528929709,0.2881486217277311,0.4718130457326002,0.0252681807945478,0.0111591559041969,0.0356748960862722,0.3545075764685353,0.3519918726362687,0.0192231771562905,1.0,0.5753832140157987,0.3572472517122738,0.2142099495075918,0.950027539526379,0.0,0.5160356119725349,0.0234119358488532,0.1030522334883741,0.7141812255371687,0.0250125535704988,0.0250828214943201,0.1797138466239616,0.0365600736479559,0.012091962873991,0.034744689344543,0.488260746104044,0.1194756264656937,CC(CN=Cc1ccccc1O)N=Cc1ccccc1O,2,1.98021954,CC(CN=Cc1ccccc1O)N=Cc1ccccc1O
4397,0.4427723143650119,0.9378628078457002,0.0312357726795859,0.0188594730990203,0.4515658751500108,0.0696500337085219,0.1406058068879984,0.0443068698047599,0.3488773846598378,0.4237995760413243,0.0377457108392592,0.859794357179591,0.6971379551370597,0.3619474519507634,0.1837272381684425,0.8360812762627844,0.0227908634775406,0.4095289675136677,0.0500386128122698,0.0311036371654511,0.8569019230861548,0.0,0.0565239870793713,0.0489268858153531,0.0239506741958061,0.0,0.1746645605805881,0.48786352382206,0.0,CCOC(=O)CC(SP(=O)(OC)SC)C(=O)OCC,1,3.465914272,CCOC(=O)CC(SP(=O)(OC)SC)C(=O)OCC
11723,0.5749614140399595,0.7153326657595589,0.011651061976682,0.3511872796731936,0.339407085464291,0.0118621935246749,0.0109575934891363,0.0062086952830543,0.3413747410801637,0.3661378441846376,0.0103079165089854,1.0,0.5922119302685604,0.3572077483522368,0.2457114126704734,0.9498977183545092,0.0,0.5633950043783196,0.0105709308381674,0.0,0.8556950809482932,0.0125062767852494,0.0122006440865761,0.0732731466857112,0.0072535438822354,0.0060459814369954,0.0348054442398367,0.488019039495695,0.1222655660045581,Cc1cccc(N=C=O)c1,2,1.6654013090000002,Cc1cccc(N=C=O)c1
3412,0.5750515425279661,0.7106917337773564,0.0127714325303351,0.3612506400260308,0.2985561108916494,0.0128832962891735,0.0106748061480431,0.0053265096008979,0.3527269728762421,0.3088659846048922,9.134120781371808e-05,1.0,0.6089987490459782,0.357451929690086,0.2026573934439241,0.9510939066113352,0.0,0.6279058354646626,0.0115874355704818,0.0,0.7121604079902526,0.0063445084526332,0.0119841416770442,0.0392661070671372,,0.0069812980203296,0.0347616825780153,0.4877040455786772,0.1470210461127093,ONc1ccccc1,1,3.0379361960000004,ONc1ccccc1
10157,0.5740444199177535,0.9388729698679056,0.0092915536728755,0.2500308693473869,0.487696630833842,0.0126340903972739,0.0115161351605614,0.0300259220425637,0.3555684266196486,0.3221291722789354,0.0273051373346444,1.0,0.490592388517777,0.3569593065675772,0.1939116993412175,0.9486239707770456,0.0055595223406923,0.5402414371574253,0.0084301646881341,0.0545211208581261,0.7122739357973691,0.0412827808018607,0.0134465439401976,0.2548419048896114,0.0426752498792811,0.0509550737292413,0.0347353961605325,0.4883121365726444,0.0634247219239686,OC(c1ccccc1)(c1ccccc1)C1CN2CCC1CC2,1,2.824022235,OC(c1ccccc1)(c1ccccc1)C1CN2CCC1CC2
8740,0.5769801360548328,0.4884415295041567,0.0174271066331479,0.6067878089319265,0.0971598494714073,0.0126340903972739,0.0007484026450008,0.0052246875684245,0.3220544867382622,0.4265778403829075,9.134120781371808e-05,1.0,0.7793654527638874,0.3657916663844108,0.2624257381538217,0.9944307123674788,0.0,0.5895646113509685,0.0158114976383326,0.0,0.7245185387239328,0.0,0.0106560359696318,,,0.0,0.0347356572809931,0.4883109339823015,0.3343001506938147,N#CO,2,1.7073784319999998,N#CO
9287,0.5735993501877246,0.7346479694288919,0.0268374275025237,0.2630310751477363,0.4568553889420773,0.0479352866455109,0.0109650814858262,0.0435105764263867,0.3473152943211585,0.393178682041333,0.0467115214693911,1.0,0.5887045017405897,0.3572353364046452,0.1777548500089813,0.9499594424846262,0.0121174181933772,0.3750724376301048,0.0243494190118711,0.0589213878231765,0.8565651253954932,0.0334605570329687,0.0311577616757169,0.1586910185135539,0.0705467826163804,0.0291869507350854,0.0348434452404643,0.4879303193807198,0.0669382477742457,COc1ccc(CC2NCC(O)C2OC(C)=O)cc1,1,3.566419486,COc1ccc(CC2NCC(O)C2OC(C)=O)cc1
2109,0.4403892419221891,0.9378641463987027,0.00730814149132,0.0157345613873657,0.4236292330022336,0.0223844605761725,0.1437062631182447,0.0134201716986649,0.3516287008443093,0.379300267609855,0.0379647779658519,0.8990812509093422,0.6485783628732674,0.357227747231138,0.2021890626240177,0.8234953113304583,0.0056513233957859,0.5308935335380578,0.0307681255724573,0.0214165510182173,0.8535568686807338,0.0125062767852494,0.0329828225733442,0.0705551956097089,0.0048356959214902,0.0060459814369954,0.1749161524351434,0.4882730549941272,0.0,CCOP(=S)(OCC)Sc1ccc(C)cc1,1,2.9417928160000004,CCOP(=S)(OCC)Sc1ccc(C)cc1
979,0.9965237994787092,0.9361525194165636,0.0378115164591539,0.275399976646544,0.490148893785138,0.0686681462989962,0.0110639136392323,0.0100163783928855,0.3468506425489894,0.4830569874345537,0.009205005846731,1.0,0.7934588364683941,0.3572397508711872,0.3062436106040159,0.9500093836868904,0.0327784222491892,0.421519646717539,0.0343061367432337,0.0796166469358987,0.9967237644880352,0.0200839570023493,0.0599474762738204,0.167951697264695,0.0447012572688559,0.0112819549522427,0.0608763593817737,0.413188091381846,0.1099664507318519,O=[N+]([O-])c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1,3,1.561898714,O=[N+]([O-])c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
6996,0.4427599647614073,0.940983575350742,0.0135157069617371,0.0308988481775953,0.2955057826082213,0.0208265225705754,0.1359831365488942,0.0148958639436175,0.3457412268007578,0.4070774423503006,9.134120781371808e-05,1.0,0.8529071077525663,0.3607568171636254,0.3153121610180703,0.8447525014371845,0.0097643157379881,0.5235902321768295,0.0152727142113108,0.0515826344110192,0.8550177643878163,0.0,0.0292063022438291,0.0129087470659252,,0.0,0.2040106130938539,0.4879911504935702,0.0,CS(=O)(=O)C(Cl)=CCl,1,3.457797545,CS(=O)(=O)C(Cl)=CCl
10339,0.4416117848134766,0.95853058752373,0.0215245749124091,0.2389709538043027,0.5030510427252819,0.0363584774466237,0.0109791233915046,0.0225790976438279,0.3472505402186409,0.3370844368336584,0.1053272617810641,1.0,0.485779791734247,0.3574942834640354,0.1698533155867069,0.9512351608306658,0.0055595223406923,0.5259496004022889,0.0195291032847829,0.0754680707259841,0.8558161253224235,0.0995668927772613,0.0174091546965556,0.2396862313951534,0.0673610030641441,0.073875531038659,0.0348172811291286,0.4879714739205946,0.0,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@@]21C,2,2.215441915,CC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3=CCC21C
11576,0.5961244029874095,0.7735610179486926,0.0119440210613828,0.3292002311326325,0.4385406260442449,0.0,0.0106924659572343,0.0237768768663275,0.3490893305390574,0.4431012959017895,0.0103079165089854,1.0,0.580240610663992,0.3574505274687853,0.1842340019982912,0.9510911488160232,0.0,0.4411386257197474,0.0108367306621648,0.0924955588134447,0.8556894056679739,0.0546315230343966,0.0270399106053115,0.075347227356973,0.0479013483916122,0.0252396522679045,0.0348054157928801,0.4880197363342398,0.233885502055876,Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C,1,2.909328895,Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C
4676,0.5818344272628322,0.9378714778902054,0.045119657950474,0.0212421407060073,0.504517722357672,0.0579382783131009,0.1429067298067838,0.0166951765335616,0.3468505762180257,0.5113457061369716,0.0103079165089854,0.8514730121596178,0.7830682161001404,0.3574391946236603,0.2714198599721779,0.8269888050318795,0.0164424079778425,0.4466655048163299,0.0559867818465903,0.1578076565712722,0.995358674676328,0.0188198835219952,0.0697446896703488,0.1410582552802232,0.0170601060039653,0.012091962873991,0.1748346678532176,0.4852275369519974,0.1008603822890112,CCOP(=S)(Oc1ccc([N+](=O)[O-])cc1)Oc1ccc([N+](=O)[O-])cc1,1,3.759251047,CCOP(=S)(Oc1ccc([N+](=O)[O-])cc1)Oc1ccc([N+](=O)[O-])cc1
5992,0.5770298639042883,0.7620081143130262,0.0529503751063956,0.2608310327293119,0.4603069499883034,0.0622558629508767,0.0077298150634209,0.0656325477799693,0.3526360657781444,0.435275272606914,0.0363019469481683,1.0,0.7257100908387399,0.3599308867789459,0.2181889755715375,0.9639092360112396,0.0309157481195045,0.5032228535386714,0.0480415222427757,0.0,0.8534810142426283,0.0797086295808121,0.0580943391885123,0.0850178556683512,0.1196864569740547,0.0329480550120589,0.0347786068669779,0.4881999937582175,0.2760373079498575,OCC1OC(n2cnc3c(O)ncnc32)C(O)C1O,3,1.42850573,OCC1OC(n2cnc3c(O)ncnc32)C(O)C1O
13316,0.5959618398760271,0.9361317362920144,0.0201666699657554,0.2562409767531772,0.465732319340211,0.0126340903972739,0.0660273977011339,0.0263202709174498,0.3530414785932256,0.352998251423545,0.0397479994135888,1.0,0.6255879225898815,0.3570627652326594,0.2083217130849982,0.9490568368124308,0.0060587090966886,0.5149947003202768,0.0182970851816597,0.0219728006738215,0.7341626017504501,0.021916218546247,0.0323037300661366,0.137257343090867,0.0305022958324329,0.0092905955531132,0.2040017861478364,0.4883120747393614,0.1940917554771662,CC(C)(C)[C@H](O)/C(=C\c1ccc(Cl)cc1)n1cncn1,1,2.832,CC(C)(C)C(O)C(=Cc1ccc(Cl)cc1)n1cncn1
4829,0.5736923289999598,0.9379852697790284,0.0115204180605316,0.2609026786608386,0.4277391674064267,0.0118621935246749,0.0660273614991856,0.0130331573936737,0.3491488388184865,0.3342337886290428,0.0461624250968514,1.0,0.5832367198863223,0.3571953685159216,0.199936862548615,0.9496534462559644,0.005497857406268,0.525693693114148,0.0104523984842226,0.0500623355591832,0.8556420943759133,0.0254827680548002,0.0181075398439421,0.1203532677515971,0.0239506741958061,0.0196494396702353,0.2040017845553277,0.4880211122588145,0.0744147749764378,CNC1(c2ccccc2Cl)CCCCC1=O,1,2.725776467,CNC1(c2ccccc2Cl)CCCCC1=O
8830,0.5920428237357964,0.7094131482774721,0.0415843544013143,0.3842536802206011,0.2680811909648863,0.012450478195912,0.000466684043808,0.0111740907581383,0.3468741627618047,0.388920207275077,9.134120781371808e-05,1.0,0.7104181017120292,0.3663707833377612,0.1738001572996415,0.996719060745644,0.0109103702246746,0.5666577824784446,0.0377292074495788,0.0,0.9952005929225276,0.0,0.0350475542421207,,,0.0,0.0349589438752445,0.4852630214031238,0.6427933915532785,N=C(N)N[N+](=O)[O-],3,1.017277954,N=C(N)N[N+](=O)[O-]
148,0.5731426498848198,0.9410251999329068,0.0347789940418456,0.021240674119884,0.434124146091612,0.0544032134348342,0.1429070193306914,0.0229463764081795,0.3457182052829955,0.4687704699737405,0.0073150520623366,0.8716439163016092,0.8096298039474683,0.3574605695026059,0.2372952081582827,0.8269885660308386,0.0166177671373325,0.4477143062091809,0.0496147698496793,0.1138594016543095,0.8551575125664566,0.0088432731222457,0.056061244539044,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.1748350550680606,0.4879416078193876,0.06215834235885,COP(=S)(OC)Oc1ccc(S(N)(=O)=O)cc1,1,3.269066162,COP(=S)(OC)Oc1ccc(S(N)(=O)=O)cc1
11362,0.4422523688975532,0.7131762936582738,0.0147667214315406,0.3549647140432022,0.2680811909648863,0.0244962839219488,0.0094281436739561,0.0112589689847476,0.3473178875083201,0.4152193553110505,0.0205244918101572,1.0,0.5453926297511543,0.3585828294358112,0.1524673386776728,0.9565095295712632,0.0059250464290919,0.5855751222714614,0.013397747885275,0.0265811120099755,0.8556552349844552,0.0,0.0111431844661762,0.0258174941318504,0.0072535438822354,0.0,0.0348385280601621,0.4879530853144146,0.0,CC(C)=CC(=O)O,2,1.44905783,CC(C)=CC(=O)O
10137,0.5753164568007725,0.7729861504835402,0.0241453710485163,0.2802898925096707,0.5509267859649393,0.0252681807945478,0.0117996667543588,0.0518743959546625,0.3526117959030895,0.3801257471550617,0.0864695072402626,1.0,0.533727027478642,0.3566238094525079,0.178453635268376,0.947008751885858,0.0,0.4425164496421207,0.0219069341427057,0.1871340777492194,0.7183774584794385,0.0736796772113347,0.0334976935583012,0.3261514699580419,0.1216942102648138,0.0467189268196253,0.0347448129851954,0.4882603867861613,0.1273177146457386,CCCCn1c(C)c(/C(O)=N/C2CCN(CCc3ccccc3)CC2)c2cc(O)ccc21,3,1.682842758,CCCCn1c(C)c(C(O)=NC2CCN(CCc3ccccc3)CC2)c2cc(O)ccc21
5565,0.4422897443430165,0.7401140494328543,0.0184207921772006,0.2929167004610559,0.3996730999875173,0.0362157852837298,0.0660272666717111,0.0174293772923597,0.3472923138555058,0.448482917835045,0.0295314241124171,1.0,0.6245599134452943,0.3572145492524238,0.2260560282562106,0.9497217302518574,0.0119837555257806,0.3950346640871579,0.0167130619062157,0.0219728006738215,0.8556803980258293,0.0161929921688284,0.0236847153684929,0.0850112728355807,0.0562755487149115,0.0052359735152472,0.2040017839140147,0.4879370290476327,0.0,Cc1cc(Cl)ccc1OC(C)C(=O)O,2,2.306420981,Cc1cc(Cl)ccc1OC(C)C(=O)O
6988,0.5958629728800149,0.7666135349019272,0.0241176587026663,0.3203469488215523,0.4873450128749055,0.0111906166149052,0.0113880241907751,0.0151623148752094,0.3491465274726905,0.4755316663822743,9.134120781371808e-05,1.0,0.6160470879424007,0.357005681431969,0.2933917374394792,0.9489292082942884,0.0,0.4480417573098517,0.0218817909161114,0.024338748829441,0.856781268696037,0.0451644303940627,0.0340631441113133,0.2292753921670324,0.1022709992106836,0.0224190092969084,0.0348578880238448,0.4869003648146709,0.1823495660051622,O=c1c2nocc2c(-c2ccccc2)nn1-c1ccccc1,2,2.461339426,O=c1c2nocc2c(-c2ccccc2)nn1-c1ccccc1
6767,0.4423059974029308,0.736608584537133,0.0104119242265286,0.1154225687774192,0.4370305505088104,0.0235816948864559,0.1358733572007272,0.013284044807376,0.3490221759553669,0.4000876242080819,0.0190403006249754,1.0,0.5653435010682383,0.3568517527473563,0.2355679534218021,0.845071390497344,0.0,0.4060830475227958,0.019590165406512,0.0,0.8565173111401261,0.0188198835219952,0.018487179561574,0.1681263024648113,0.0556857392195269,0.018871444856078,0.1745125489200187,0.4879504394272108,0.0,COC(=O)C(C)c1ccc(-c2ccsc2)cc1,2,2.024163149,COC(=O)C(C)c1ccc(-c2ccsc2)cc1
7265,0.5775920186685772,0.7200952459467099,0.0396009422197588,0.2992863196880327,0.412155581422111,0.0244962839219488,0.0660245221791491,0.0396056496538637,0.3473150911717165,0.4221374012009806,0.0103079165089854,1.0,0.7733799084208534,0.3637039576272322,0.2184170648464165,0.9815100570926812,0.0059250464290919,0.5631802381054702,0.035929670803326,0.0286317194552897,0.855654738046645,0.0144410045370474,0.0505436401555469,0.0340446856681544,0.0299713482818298,0.0024334605870882,0.2040017845231821,0.4879525884927179,0.4191201375400007,CCNc1nc(Cl)nc(NCC(=O)O)n1,3,1.364819181,CCNc1nc(Cl)nc(NCC(=O)O)n1
2066,0.9958093488824736,0.7577515642278161,0.0281438666640273,0.2981309249330279,0.5313844067373769,0.0454490920415985,0.0660275768840482,0.0171690478002266,0.3489164690300172,0.4202004920623032,0.0205244918101572,1.0,0.711299449316538,0.3568367640724761,0.2744647370602602,0.9480293858404047,0.0289201598638067,0.53970498424779,0.0255347425513191,0.0712211013392701,0.9953499881111896,0.0430138167430053,0.049451395421516,0.2355495494427582,0.1897482539349435,0.0147943527647871,0.2040017899758002,0.4132079116402032,0.1304447136526461,Cc1cc(NC(=O)NC(=O)c2c(F)cccc2F)nc(C)c1-c1ccc(Cl)cc1,3,1.743851422,Cc1cc(NC(=O)NC(=O)c2c(F)cccc2F)nc(C)c1-c1ccc(Cl)cc1
12055,0.5818320137888577,0.7336939440431907,0.0341574457134939,0.3390964559719385,0.387264163774181,0.0243615874488421,0.0109666358646711,0.0100163783928855,0.3468508420700092,0.4716894601569429,0.0103079165089854,1.0,0.7291038321368138,0.3571882501213971,0.2607911864350137,0.9498349297761154,0.0097736152339144,0.524411906765744,0.030990822722293,0.0530777646239325,0.9953569362293904,0.0128886858791925,0.0360672223255158,0.0805538278430993,0.0217606316467063,0.0052359735152472,0.0349774846937891,0.4852275402298789,0.1937237285775696,Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,1,2.925939659,Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
12133,0.5751950194593671,0.9380743652605128,0.0173004216235475,0.2516952644679433,0.5484196322020056,0.0353011962482369,0.0119844885312744,0.0491928045176154,0.3490730152311871,0.3597701295698318,0.0939922483573407,1.0,0.5366461774477246,0.356417985290951,0.1767361695372649,0.9460168558198756,0.0,0.3754564547321574,0.0156965571739013,0.2938553116778657,0.8556715976781567,0.0892225495739547,0.0336812481690237,0.3039034594992798,0.109116873338368,0.0477744046859267,0.0348093548629111,0.4880032671338631,0.0889026968510277,COC12CC(COC3=CC(=O)CC3)CN(C)C1Cc1cn(C(C)(C)C)c3cccc2c13,2,2.722807647,COC12CC(COC3=CC(=O)CC3)CN(C)C1Cc1cn(C(C)(C)C)c3cccc2c13
853,0.5818436142024102,0.7570504833659724,0.0444585205566222,0.2978867428344581,0.401011853076114,0.0243615874488421,0.0660271940977119,0.0100163783928855,0.3468508420700092,0.4973355692057798,9.134120781371808e-05,1.0,0.8398526013230355,0.3573956770071095,0.3144763693767582,0.9507663846226724,0.0267092682682943,0.525177822999483,0.0403369192363642,0.0530777646239325,0.9953570630682372,0.0154075728370171,0.0477713304699093,0.0659836393778577,0.0512502846513989,0.0045344860777466,0.204001784103441,0.4852275402298789,0.2587589268546256,Nc1c([N+](=O)[O-])cc(Cl)cc1[N+](=O)[O-],1,2.735535028,Nc1c([N+](=O)[O-])cc(Cl)cc1[N+](=O)[O-]
6959,0.5750732492900756,0.7455271353167882,0.017838832914349,0.336805735601971,0.4241627702452657,0.0243535917590549,0.0115038557979716,0.0322394844189182,0.3252515679937519,0.4429523410853793,9.134120781371808e-05,1.0,0.6089987490459782,0.3565861624163607,0.2026573934439238,0.9468296817163084,0.0,0.4616591138746891,0.0161850541477344,0.0616637058756298,0.853976010803299,0.0094099417609976,0.0255802315036088,0.0848723408583708,0.0239506741958061,0.0060459814369954,0.0347783039617305,0.4882158940817308,0.1547270532573533,C#CCN(C)c1ccccc1O/C(O)=N/C,1,3.5608149410000003,C#CCN(C)c1ccccc1OC(O)=NC
8879,0.4425860986102341,0.7459105204387079,0.0251786456580692,0.3353183540978056,0.3872254408185155,0.0480779788084048,0.0109165875070689,0.0172932504010708,0.3468396147640533,0.4347628781412906,0.0103079165089854,1.0,0.5884086857234758,0.3572540023572217,0.2448874627237989,0.9500119770748876,0.0118500928581839,0.4448051483780975,0.0228444173057236,0.0302896683678868,0.8566687667581252,0.0094099417609976,0.0235780790348874,0.0822734927151941,0.0456588129002588,0.0060459814369954,0.0348570793435349,0.4878636308421247,0.0,CC(=O)Oc1ccccc1C(=O)O,2,2.012121861,CC(=O)Oc1ccccc1C(=O)O
1047,0.1383253119441614,0.7098695985555943,0.0,0.2187815843973284,0.273497521298272,0.0,0.4200407842330025,6.257541731269304e-05,0.3548210810227134,0.2943178019122856,9.134120781371808e-05,1.0,0.5163339811206057,0.3574754818278093,0.3195788025504669,0.8653151613859115,0.0,0.616600803156028,0.0,0.015618680184498,0.575059485264542,0.0089724899003046,0.0057991501845229,0.0392661070671372,,0.0069812980203296,0.9999563728437731,0.7861724006873667,0.0,Ic1ccccc1,2,2.06069784,Ic1ccccc1
11399,0.5740491143236557,0.9367790007528188,0.0085908272135236,0.2572745471164984,0.3466463998650677,0.023439002723562,0.0067166758194673,0.037580797738467,0.352732930739854,0.3112919060074567,0.0279555612722805,1.0,0.5808767303977438,0.3611409926277835,0.132440557739227,0.9691561418331456,0.0,0.511796668449496,0.0077944002442484,0.0,0.8534003495355192,0.0575514664067899,0.0207032939739647,,,0.042148773750533,0.0347622441409644,0.4881906307915649,0.1378862752907366,CCC12COCN1COC2,2,1.5259815209999998,CCC12COCN1COC2
3295,0.4422735092226462,0.9364332756663118,0.0104119242265286,0.2606741204875085,0.5738893147526742,0.0235816948864559,0.0113932445029506,0.0127756549743119,0.3490768236680849,0.3908825296765257,0.2224569480607191,1.0,0.4203437145656118,0.3571649254981865,0.1277766133042631,0.9496473475957088,0.0,0.4148765026320588,0.0094466694204486,0.0280895348853616,0.8565202820048032,0.0192038120407299,0.0124435353174761,0.1984037527613419,0.0285801774574695,0.0096190975643118,0.0348393959983131,0.4879539927061749,0.0,CCCCCCCCCCCCCCCC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C,3,1.821878577,CCCCCCCCCCCCCCCC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
9259,0.4414705361598929,0.937858506749782,0.0104119242265286,0.0188625973162583,0.3832247369061728,0.02248664393561,0.140600991637476,0.0183723208576973,0.3515976185656614,0.4020136016316742,0.0496900265284907,0.8893523681795722,0.6245807612217746,0.362506070522904,0.1463150349234066,0.8362007162224246,0.0057297577666076,0.5355597448222665,0.0311452739713726,0.0503346741482759,0.8541545325246725,0.0,0.0328135241983634,,,0.0,0.1746640990439603,0.4881489570848282,0.0,CCCSP(=O)(OCC)SCCC,0,3.703194619,CCCSP(=O)(OCC)SCCC
12930,0.5747170860587272,0.9861714162451398,0.068370316118688,0.2250567619156264,0.5725381441333316,0.1111057386318805,0.0102313399237476,0.0886087721465071,0.3490617801940465,0.4386007020762022,0.1474750898882187,1.0,0.583962811926917,0.3591465419453831,0.1741128746045607,0.9593005600414888,0.0740820190979173,0.4255628166048883,0.0620319318977747,0.0788884881242056,0.8565796966807889,0.3017390888806107,0.0620696245829207,0.1045454815593935,0.0587513941685041,0.1265169416738596,0.0348608522130304,0.4879053751253615,0.035723614825901,CC(C)[C@@]1(O)[C@@H](OC(=O)c2ccc[nH]2)[C@@]2(O)[C@@]3(C)C[C@]4(O)O[C@@]5([C@H](O)[C@@H](C)CC[C@]35O)[C@@]2(O)[C@@]41C,2,2.818272533,CC1CCC2(O)C3(C)CC4(O)OC2(C1O)C1(O)C3(O)C(OC(=O)c2ccc[nH]2)C(O)(C(C)C)C41C
2433,0.5741223259254478,0.7439362714435525,0.0379817494408044,0.2831595615971903,0.548781339654708,0.0599401723330797,0.0113702074679872,0.0532195931352104,0.3472191703279929,0.4245800912705991,0.085351069117711,1.0,0.5797938953590127,0.3570472963522874,0.1946614746690089,0.9490824179047888,0.0298412253449769,0.4114394738199788,0.0344605879923133,0.0567212543406513,0.8566584847386531,0.0292516363857809,0.0437601065436959,0.3236958412265011,0.1381433951035872,0.020052075082414,0.0348633756022074,0.4878636102391687,0.0833866488782075,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O,2,2.09286744,CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1Cc2ccccc2CC1C(=O)O
11705,0.5738207370944062,0.7668242320747658,0.0310497040717353,0.3160459039496077,0.4863616839409038,0.0363584774466237,0.0118555395450334,0.0373362598287587,0.3489042015515988,0.3904883317275935,9.134120781371808e-05,1.0,0.6068743393443745,0.3565874663106809,0.23497569773708,0.9467651267678208,0.0,0.5313370617909385,0.0281711894542123,0.1579029368507249,0.8558253840723319,0.0358823328066233,0.0307564498593052,0.2464403580649148,0.2098470717991079,0.0139813320730521,0.0348169890098164,0.4879715014724402,0.1116381563411463,CNc1ccc(NCCO)c2c1C(=O)c1ccccc1C2=O,2,2.343047474,CNc1ccc(NCCO)c2c1C(=O)c1ccccc1C2=O
9250,0.3458213356205135,0.742820441847614,0.0,0.2559558269497498,0.4476012006121791,0.0,0.0663123667251347,0.0049514880978393,0.3528823609128758,0.3243616083459851,0.0159600610977008,1.0,0.5578543145596327,0.3569827546881155,0.327423236538047,0.9486437148577814,0.0048004116184471,0.6018954411569135,0.0,0.0698350027504795,0.5781179043178712,0.0231113592555256,0.0231182110811615,0.2301300914294242,0.0770862049367514,0.012091962873991,0.2040304974092335,0.7853574667987109,0.0,Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)Cl)cc1,2,2.376167344,Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)Cl)cc1
6473,0.576115962602912,0.7532325809118636,0.0389595993586571,0.1188829371591935,0.4735810105724422,0.0354438884111308,0.1356455400673375,0.033609989652082,0.3418224362806553,0.4343977450933547,0.039656327758634,1.0,0.715006408821484,0.3591156132823717,0.2181325201699833,0.8493021012461232,0.0,0.4207200572743884,0.0444352651712433,0.1259199128469404,0.8565450679909775,0.0277486717965912,0.0512450411709738,0.1198788019731492,0.0624004672958034,0.0167450423423882,0.1745017007759554,0.4879128085918177,0.2360352106486824,CC(=C1CCOC(=O)S1)N(C=O)Cc1cnc(C)nc1N,3,1.608020154,CC(=C1CCOC(=O)S1)N(C=O)Cc1cnc(C)nc1N
2694,0.5911789785097381,0.7042767653483242,0.0129337476988855,0.3395505352518349,0.2677615743295912,0.0,0.0082063978259263,0.0188663926745417,0.3415785658433546,0.2587928856768389,9.134120781371808e-05,1.0,0.6391669325069643,0.3596922125983285,0.1395422652591476,0.9620343726709896,0.0,0.5626198515918492,0.0117347030405344,0.0308318529378149,0.8585997904183443,0.0,0.0183938563461944,,,0.0,0.0349000305511023,0.48587701790888,0.3435795384933742,C=CCN(C)N=O,1,2.469046262,C=CCN(C)N=O
6542,0.5777889788315276,0.7318168273114947,0.0166907500148458,0.3156289883635654,0.4467410603578309,0.0111906166149052,0.0109127425808532,0.0351148329635202,0.3524658694710764,0.3671540107994016,0.029998971518738,1.0,0.5685291446011804,0.3572616068057098,0.1769801174696403,0.9501484188765048,0.0,0.4690940076424805,0.0151434061888256,0.0810600031700924,0.8572655681087196,0.0230495558237507,0.0274586856042185,0.1078953836481959,0.0239506741958061,0.0123443175567247,0.0348559336682263,0.4869015655761118,0.2161666204937559,CCN(CC)CCc1nc(-c2ccccc2)no1,2,1.950252987,CCN(CC)CCc1nc(-c2ccccc2)no1
2612,0.5760724210262358,0.7288448120325722,0.0237217680476652,0.1184701034147774,0.3716554131909163,0.0355504021401366,0.1356451105852425,0.03061911245006,0.3490295812826768,0.4818439787162113,0.0193148488112453,1.0,0.7549846368958874,0.3623175941859463,0.1944632510516709,0.8493927419976549,0.006048062309157,0.5157167892227308,0.0306100824338643,0.0308318529378149,0.8568554072060316,0.0125062767852494,0.0383097261597551,0.014266869239655,0.0190096627068851,0.0321489155183668,0.1745016950441222,0.4876695655172053,0.2004082401127883,CNC(=O)O/N=C1\SCOC1C,0,4.2,CNC(=O)ON=C1SCOC1C
1287,0.5733017524109905,0.9414044714745478,0.0476335636097309,0.0317442630733839,0.4129229602750738,0.0416530451411508,0.1359624426715725,0.0170814255040857,0.3449567859197945,0.4299586748510061,0.0145387629168595,1.0,0.9024031001060534,0.3574678962576308,0.2910634772601,0.8462747278428134,0.0247571351554202,0.5452167386217839,0.0492376214507641,0.0,0.8553288470583268,0.0119633198670729,0.0536688008263104,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.2040017891945171,0.4878882594188499,0.1408163942959973,NS(=O)(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,1,2.90103982,NS(=O)(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
3567,0.573247686892387,0.7584306684888582,0.0238167818048654,0.3230574299255553,0.4407375121597512,0.0237243870493498,0.0118425191080079,0.011754967018168,0.348904082435009,0.3812627680024087,9.134120781371808e-05,1.0,0.5752187470863299,0.356598465363094,0.2921178954984216,0.9467989390440512,0.0,0.5304967218422288,0.021608807313087,0.1222359287171332,0.8558242812667707,0.0370694049222516,0.0178437718292088,0.2301981584993896,0.1510889036489713,0.0146828195105527,0.0348147630756522,0.4879715014725826,0.0651575645105579,Nc1ccc2c(c1)C(=O)c1ccccc1C2=O,2,1.843604526,Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
9572,0.4430909416513695,0.7081041613043793,0.0140659949721886,0.2753895493425016,0.4587635375813109,0.0353011962482369,0.0074789988079672,0.0196425387308835,0.3490886196966156,0.5409023197443129,0.1167534800811477,1.0,0.4585875280755861,0.3607711898542436,0.1056478027356667,0.967266305570218,0.0061097272435814,0.4356605851396998,0.0127619834413893,0.0,0.8573764945728328,0.0,0.0190955218357614,0.1132949646959864,0.011514283189158,0.0,0.0348719472460324,0.4878958482496001,0.0,CCCCC(CC)COC(=O)OCC(CC)CCCC,2,2.017567333,CCCCC(CC)COC(=O)OCC(CC)CCCC
7655,0.4423783130709182,0.7410771042466193,0.0548110611849007,0.2603752640258745,0.3831097152510814,0.0876667359083184,0.0065290085873025,0.0684299611114313,0.3472620518222039,0.4429702175245832,0.0361190704168532,1.0,0.59100210159718,0.3613543707512875,0.1495964441622352,0.9697677733081744,0.0367177786685314,0.5875786213773432,0.0497297103141107,0.0,0.8556562640018976,0.0,0.0397611331129615,0.0247752386431558,0.0823457121221682,0.0,0.0348496912383025,0.4879147761934906,0.0,O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,3,1.276402029,O=C(O)C(O)C(O)C(O)C(O)CO
12786,0.5732469664732978,0.711622385820905,0.0103010748431283,0.2981377549105328,0.2987411711330998,0.0,0.0660271579119836,6.257541731269304e-05,0.3544878623437216,0.3170872696839635,9.134120781371808e-05,1.0,0.6202473878658852,0.3574440216460101,0.2534732064903111,0.9509154973128052,0.0,0.6260740928394468,0.0093460965140712,0.0468537340731906,0.5768649182367602,0.0146520146520146,0.011613141528932,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.2040017814408283,0.5357765799877486,0.1366223908525117,Nc1ccc(Cl)cc1,1,2.6286409180000003,Nc1ccc(Cl)cc1
8254,0.9965239977103756,0.936185112318203,0.0457412062788257,0.2748974658853753,0.497154552084126,0.0569486449372152,0.0109575769648304,0.0232483710786242,0.3468508864265789,0.5132945006939675,0.0485871158662362,1.0,0.7728279077152013,0.3571798339540127,0.1985489605253224,0.9498828519780126,0.0440071926710181,0.4927982643740573,0.0415006914387313,0.0838023212225456,0.9967233117551034,0.0128886858791925,0.0663876211645247,0.101972637109728,0.088255949006193,0.0039269801364354,0.0608763607744351,0.413188065698892,0.2096278921346276,CCCN(CCC)c1c([N+](=O)[O-])cc(C(F)(F)F)c(N)c1[N+](=O)[O-],3,1.544392991,CCCN(CCC)c1c([N+](=O)[O-])cc(C(F)(F)F)c(N)c1[N+](=O)[O-]
6053,0.4422708066394221,0.7111559170861749,0.0104119242265286,0.2954298377490238,0.3980789498841844,0.0235816948864559,0.0111592746303604,0.0122672651412479,0.3491205986783868,0.4137951328809752,0.0295314241124171,1.0,0.5049650571239144,0.3570778091591601,0.1933714693909945,0.9492158877667032,0.0,0.4148186557339929,0.0094466694204486,0.0265811120099755,0.8565488489497689,0.0063445084526332,0.012226638721808,0.087718823997135,0.0140064392381388,0.0069812980203296,0.0348392950042551,0.4879543523007625,0.0,CC(C)OC(=O)C=Cc1ccccc1,3,1.40424514,CC(C)OC(=O)C=Cc1ccccc1
3369,0.5734059992695888,0.7666883175669819,0.0341178566479938,0.3163224790365503,0.450838635421745,0.0237243870493498,0.0118507591961956,0.011754967018168,0.3489041570885968,0.3904580525449433,9.134120781371808e-05,1.0,0.613523275471339,0.3565835551165544,0.2780561240688035,0.9467528842031706,0.0,0.5316138315546562,0.0309549038271582,0.0984393644576202,0.8558246144938716,0.0387433166289769,0.0237753143055389,0.2045019555299301,0.2098470717991079,0.0139813320730521,0.0348147735006274,0.4879715014724098,0.1236389090217112,Nc1ccc(N)c2c1C(=O)c1ccccc1C2=O,3,1.614347054,Nc1ccc(N)c2c1C(=O)c1ccccc1C2=O
547,0.5815811302032856,0.7310312192283083,0.0366080088679506,0.2788171655305264,0.4338065086569113,0.0366770776463699,0.0660244892041918,0.0349034808443944,0.3472677725490526,0.4243270609554613,0.0090982735100735,1.0,0.7422469074940785,0.35724506181945,0.2359750561269033,0.9500578724892382,0.0168088982083135,0.5243756407730366,0.0332142023311362,0.1060482329086632,0.9952011948589344,0.0084593446035109,0.041895270386748,0.124824553576666,0.0274887336643547,0.0060459814369954,0.2040017842252402,0.485286288253423,0.1470428719560067,O=C(NCC(O)CCl)c1ccc([N+](=O)[O-])cc1,1,3.3335497060000003,O=C(NCC(O)CCl)c1ccc([N+](=O)[O-])cc1
3805,0.587784842382818,0.7301829430912022,0.0162829826401947,0.2909946552660967,0.4454851997805871,0.0118621935246749,0.0111656538447278,0.006034055035829,0.3491607625632509,0.3725472479477499,0.0192231771562905,1.0,0.5543853131158842,0.3572401348622527,0.2120789114915749,0.9500228026516688,0.0,0.5623755472955094,0.0147734415689373,0.0507703348022055,0.8556468504755097,0.0103605389184842,0.0191566924368106,0.1424362200365219,0.0349164124699611,0.0139625960406593,0.0348051457294166,0.4880207252864497,0.1387386867079047,CC(NNC(=O)c1ccccc1)c1ccccc1,2,2.551460842,CC(NNC(=O)c1ccccc1)c1ccccc1
1574,0.5959603405373024,0.7310881215323879,0.0121578020150834,0.3584427864375863,0.3604645793161761,0.0,0.0106774183882776,0.0149877504587259,0.6192035587857262,0.3489120758578062,9.134120781371808e-05,1.0,0.5769962434650833,0.3574509951325702,0.2528796928327646,0.9510921997423528,0.0,0.5152477273298799,0.0110306926958926,0.0,0.7341552981798496,0.0155408083777263,0.020598965145787,0.0490511187960401,,0.0102259121364473,0.0188064135677483,0.5276059686925786,0.3524884268919876,c1ccc(-n2cncn2)cc1,2,2.333202022,c1ccc(-n2cncn2)cc1
5981,0.5788544147344867,0.9414257307667232,0.111300698747006,0.0320192726506622,0.6608968155329105,0.0894491980830705,0.1359586655424618,0.1076780005707215,0.3449566427629495,0.4606620157074174,0.0145387629168595,1.0,0.713383203169413,0.3568426020068798,0.2373977379157075,0.8461013239669052,0.0298045866342459,0.5032713221637809,0.1070023886065263,0.2184508783836856,0.855354277168718,0.0594150811985031,0.1426741135641372,0.510413463844401,0.1972724565194569,0.0293014642453304,0.1745611111063483,0.4878236837962133,0.2611836616155505,CN(CCO)c1nc(Nc2ccccc2)nc(Nc2ccc(C=Cc3ccc(Nc4nc(Nc5ccccc5)nc(N(C)CCO)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)n1,3,2.076104791,CN(CCO)c1nc(Nc2ccccc2)nc(Nc2ccc(C=Cc3ccc(Nc4nc(Nc5ccccc5)nc(N(C)CCO)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)n1
2868,0.5742742238497913,0.7078560360796953,0.0164571745283952,0.3108322626331946,0.3803560933146686,0.0235816948864559,0.0053095126284014,0.0453349492755373,0.3490994038305162,0.4586885430756547,0.0292568759261472,1.0,0.560872934489638,0.3624940321008241,0.1066953726486228,0.9756507212710758,0.0,0.4287720850346966,0.0149314847075303,0.0286317194552897,0.8565234645398087,0.0,0.0254519595549055,0.0238880993846071,,0.0,0.0348393901568251,0.4879539209221351,0.1905005220044776,CCCOC(=O)NCCCN(C)C,2,1.730715385,CCCOC(=O)NCCCN(C)C
400,0.573606841682684,0.9378569248122298,0.0188285595518517,0.0157235982260861,0.3820220915044258,0.0342466541008474,0.143706093310627,0.032839900976033,0.3490910659674452,0.3777724470114679,0.0103079165089854,0.8961917894849052,0.7622530574773535,0.3636702177444462,0.1806984901799966,0.8235003401767648,0.0056513233957859,0.5260183831386919,0.0412205240566799,0.090838993786192,0.8556666467002413,0.0,0.0440181950649037,0.0182557251738753,,0.0,0.174916149137126,0.4880009671200307,0.0920638946861475,CCNC(=O)CSP(=S)(OC)OC,1,3.072257038,CCNC(=O)CSP(=S)(OC)OC
10177,0.4416041682776823,0.7078140714311418,0.0215245749124091,0.3085817305104061,0.3133655797735309,0.0363584774466237,0.0065058889359744,0.02410426714302,0.3417717963054298,0.3352555746247992,0.0285147803335563,1.0,0.5584087694724108,0.3613803640065976,0.1506262401777918,0.9699608665045586,0.0065578958526848,0.5273715948848247,0.0195291032847829,0.0561790697707233,0.8556637123334131,0.0,0.0170188894532495,0.0341831316257422,,0.0,0.0348171120095508,0.4879715418162942,0.0,O=CCCCC(=O)CO,3,0.883971892,O=CCCCC(=O)CO
9328,0.5957514411115972,0.7615440359923163,0.0170510105108968,0.2966822714008993,0.4951055913940053,0.0,0.0660680069897649,0.0207616073826925,0.3544995253583721,0.3579995777882572,0.0199652727488814,1.0,0.6348319879622172,0.3569969692673819,0.3030186636127582,0.9487737921708388,0.0,0.5068248408508247,0.0154702681345521,0.0926230990065251,0.7354569746869893,0.0520862916409157,0.039782425567197,0.2562459793912358,0.1498251422498741,0.0220237696792682,0.2040105803174193,0.5276570872381326,0.2288756960517954,Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2,3,1.660507528,Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2
2053,0.5743309470628108,0.7404954466766606,0.0140857895049387,0.2980665946084772,0.5203885653453075,0.0118621935246749,0.0660275783623804,0.044067282195707,0.3491445341179763,0.3438678409139154,0.0190403006249754,1.0,0.5837004784053299,0.3568956060301731,0.2165414933335824,0.948365414277415,0.0,0.4762552801741212,0.0127799428889567,0.2429827996343699,0.8556429824422463,0.0480956428310744,0.0333891724524576,0.2560798778416961,0.0403096046467456,0.0289664506554546,0.2040017888093865,0.4880206496950989,0.1508531635631214,O=C1CCc2cc(C=CCN3CCN(c4cccc(Cl)c4)CC3)ccc2N1,2,2.882987614,O=C1CCc2cc(C=CCN3CCN(c4cccc(Cl)c4)CC3)ccc2N1
5946,0.5737758358538214,0.5129852047563538,0.0095251291593261,0.311339023401399,0.2706263042305481,0.0,0.0050430829201554,0.0265265607887901,0.6499850639611998,0.2214727112533864,0.0095658209163945,1.0,0.4939009570035041,0.362675415935388,0.0948712512688976,0.976746230832102,0.0,0.6577439661560234,0.0086420861694294,0.0572634389105794,0.5699802122923417,0.0077704041888631,0.0131866961844125,,,0.0,0.0174717530220784,0.5356407451742127,0.3545929569869323,C1CNCCNC1,2,1.54892956,C1CNCCNC1
12122,0.5757731880363088,0.7566654572398325,0.0323007185415388,0.3134807517743079,0.4933158132128185,0.0244962839219488,0.0109265828868178,0.0659846511430798,0.3473336395742583,0.3799462642578132,0.0103079165089854,1.0,0.6231973092165718,0.3571795010186619,0.1899338647006616,0.9500007888269304,0.0,0.49134261356056,0.0293062265404715,0.2241213735056114,0.8556429239980662,0.0320002039749831,0.0466322121151552,0.1660133760227765,0.0635546184823383,0.0190783614825288,0.0348064462283738,0.4880121099990462,0.2885104316073456,CC(=O)Nc1cc2cccnc2c(N2CCN(CCO)CC2)n1,2,2.021708763,CC(=O)Nc1cc2cccnc2c(N2CCN(CCO)CC2)n1
1571,0.4395890691723922,0.7033535022454666,0.016017735901344,0.2720258218507533,0.238286411496581,0.0252681807945478,0.066024531822095,0.0226893011622296,0.352450652307626,0.2977499976847483,0.017774729047608,1.0,0.6504507444933588,0.362701452996772,0.1499323969545814,0.976315783273736,0.0055219007648126,0.6991779009323673,0.0145327849715342,0.0569930385682876,0.7113698840882802,0.0,0.0167241448637522,0.0182557251738753,,0.0,0.2040017803858116,0.4882608715369542,0.0,OCCC(O)Cl,1,3.002126775,OCCC(O)Cl
6670,0.4402578915565207,0.7402797937527237,0.00730814149132,0.2919350753302022,0.3733803648578702,0.023439002723562,0.066024471773185,0.014436951364793,0.3524439300028473,0.3811214008884446,0.0087677967453481,1.0,0.6007696603693202,0.357253645789556,0.2083566932503269,0.9499924770103468,0.0,0.3761286185784386,0.0066306280418814,0.0257235867297421,0.853805817322501,0.0126890169052664,0.0183395008557815,0.0912074114891395,0.0239506741958061,0.0052359735152472,0.2040017820997023,0.4881693287305219,0.0,COc1ccc(CCl)cc1OC,2,1.598902214,COc1ccc(CCl)cc1OC
11414,0.1325125875490531,0.7098932753915289,0.0,0.1140429192535995,0.2469459154093756,0.0,0.1358734876190567,6.257541731269304e-05,0.3548215227624614,0.2887302946397174,0.0103079165089854,1.0,0.5163339811206057,0.3591100066108563,0.2284275207027012,0.8450261436625489,0.0,0.6024733829877318,0.0101434959860634,0.0213363342394311,0.5730583583107223,0.0,0.0064643652354776,0.0243960032341917,,0.025650926838165,0.1745125446943492,0.7887939317294455,0.0,Cc1cccs1,2,1.486828813,Cc1cccs1
5384,0.4422696047093923,0.7069572713987179,0.0227755893822126,0.3099305090623469,0.2666720494210046,0.0371303743192227,0.0057961000567047,0.0230998792765356,0.3473373943172366,0.3938504716186431,0.0190403006249754,1.0,0.5675981276590575,0.3619984482233537,0.1339315818715771,0.9730130914620084,0.0059250464290919,0.580379057660066,0.0206641403710421,0.0569930385682876,0.8556536788203803,0.0,0.0168168336323686,0.0213118718430335,,0.0,0.034840070203523,0.4879409923815656,0.0,O=C(O)CCCO,3,1.031147811,O=C(O)CCCO
6791,0.5732581652919582,0.7464249526473102,0.0311249232961855,0.3334522579684004,0.4655492085002835,0.0471633897729119,0.0112599277797339,0.0122564220680477,0.3472662487584049,0.4686381646010321,0.0103079165089854,1.0,0.6111633990751194,0.3570412767304521,0.2477644149247054,0.9489830615997298,0.011973108738249,0.4482098686356001,0.0282394353549684,0.0,0.8569467314731024,0.0200093536607532,0.0305692371980865,0.1734791370429471,0.0803187759551967,0.0122172715355769,0.0348579521550854,0.4878630737211071,0.0532013155459617,Cc1ccc(OC(N)=O)c(C(=O)Oc2ccccc2)c1,2,2.035464961,Cc1ccc(OC(N)=O)c(C(=O)Oc2ccccc2)c1
2953,0.4394279913276804,0.7394810496152749,0.008008867950672,0.3026038340490503,0.3854706207855898,0.0126340903972739,0.0109658297143118,0.0052246875684245,0.3526671501952267,0.3297964751368591,0.0576803150518898,1.0,0.4462732763673919,0.3572311344380721,0.146942076816132,0.9499242625825732,0.0,0.6148530617821031,0.0072663924857671,0.0,0.7122059884788866,0.0125062767852494,0.0058752637923114,0.0937555110850656,0.0145070877644708,0.0060459814369954,0.0347353950481263,0.4883122087263019,0.0,CCCCCCc1ccccc1O,2,2.1371470930000003,CCCCCCc1ccccc1O
2644,0.9969813449712196,0.9664902118549042,0.024026603852016,0.2417506902726929,0.5694241298730895,0.1030763861685679,0.0111030091537897,0.0460388025113222,0.3490419657355983,0.5152189645069589,0.1597753194879893,1.0,0.5867973010230715,0.3573486272009696,0.1644166364554888,0.9505368197788564,0.0363111654253365,0.5965124566795943,0.0217991774573013,0.0280895348853616,0.9970812326842065,0.0725310766802162,0.0508989894279831,0.3146107443176008,0.1120780122089366,0.0706804762077835,0.0609034510363327,0.4130334780153498,0.0,C=C1/C(=C\C=C2/CCCC3(C)C2CCC3C(C)CCCC(O)(C(F)(F)F)C(F)(F)F)CC(O)CC1O,0,7.1,C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CCCC(O)(C(F)(F)F)C(F)(F)F)CC(O)CC1O
6529,0.5969369641267128,0.7522505994684525,0.0380292563194045,0.3142655736778793,0.437348336371017,0.0472701775725571,0.0109051205445719,0.0113628006173594,0.3473407509715507,0.4545883263653271,0.0192231771562905,1.0,0.6817870499137922,0.3572734447024951,0.2343145785379789,0.9501843872334228,0.0117656009092977,0.3351352307470824,0.034503690666475,0.024338748829441,0.9951975970724511,0.0294445265671178,0.0380324439852366,0.1079794987652641,0.0326348087563877,0.0158835492483607,0.034873545131998,0.4868653789280162,0.2194428702056539,NC(=O)Cc1c([O-])on[n+]1Cc1ccccc1,2,1.719418815,NC(=O)Cc1c([O-])on[n+]1Cc1ccccc1
1785,0.3464775363016439,0.9676409783711902,0.0,0.2262291138500712,0.4307793841256558,0.0,0.0664673807253278,0.0191864666514172,0.3527297654738188,0.3706005372685854,0.0374809255763032,1.0,0.5930690893729846,0.3589498271246627,0.4618918168108577,0.9575609287660592,0.0246517311517509,0.6652420881772109,0.0,0.0258894014028364,0.6057934658487474,0.181399733011228,0.0462859988062731,0.0277427029091172,0.0426752498792811,0.1284620618675483,0.2040656080503387,0.7882954096153436,0.0,ClC1=C(Cl)C2(Cl)C(C(Cl)Cl)CC1(Cl)C2(Cl)Cl,2,2.379921616,ClC1=C(Cl)C2(Cl)C(C(Cl)Cl)CC1(Cl)C2(Cl)Cl
275,0.5769660230354947,0.7078266786059679,0.0234842336546645,0.3221241567831093,0.3329006366812471,0.0353011962482369,0.0052612038861855,0.0266416410887282,0.3252543127289485,0.421200723419353,0.0095658209163945,1.0,0.6545979702992473,0.3622151556808876,0.1756164754094937,0.97487229340358,0.0059250464290919,0.414436286341136,0.0213070885939548,0.0311036371654511,0.8565329305796551,0.0,0.024086620165448,0.0277427029091172,,0.0,0.034841444602841,0.4879383927954233,0.1064479072310335,COCCOC(=O)CC#N,2,1.50274763,COCCOC(=O)CC#N
242,0.9984387422443616,0.9786978099576584,0.0215245749124091,0.031373637928241,0.5276661952329196,0.2167505010783755,0.1359164150199499,0.0606515690562005,0.3454550743953263,0.585764649554823,0.0693938025874741,1.0,0.6360266638204621,0.3611013897688869,0.3279447773632825,0.8462557308999697,0.0566609163305707,0.5797353130604779,0.0225391066970779,0.0,0.9983916115398156,0.0,0.1194301596344903,,,0.0,0.1745517014375574,0.4130473553327205,0.0,O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,1,3.2994057110000004,O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
347,0.5755233142587854,0.9379461825773472,0.0311803479878857,0.2574274297853266,0.3887046729334944,0.0363584774466237,0.007794619301041,0.0232548731634081,0.3489077710698869,0.4150208543433378,0.0394734512273189,1.0,0.659685583096694,0.3601707002758478,0.1752057623620922,0.9641934606908644,0.0230786374556471,0.5538307535679423,0.0282897218081571,0.0,0.8558356110755618,0.0186706768388029,0.0306450315328513,0.0307370380080616,0.0217606316467063,0.0030418257338603,0.0348171556934168,0.4879709916724346,0.1900707909966057,CCC1(CC)C(=O)N=C(O)NC1=O,2,2.487126587,CCC1(CC)C(=O)N=C(O)NC1=O
6250,0.4422156657974758,0.9378587420702432,0.0140659949721886,0.0293710728730119,0.4898580963625034,0.0336788742236962,0.1357856819526794,0.0206659340309757,0.3513584471999682,0.4203610688256857,0.1618995918462795,0.8733291475480999,0.4763734179646491,0.3609004946062466,0.1027226278323441,0.8683000800679493,0.0075394442534882,0.5249656352645122,0.0162856270541118,0.0622072743309023,0.8545924734638479,0.0,0.0253732257548558,,,0.0,0.1650809710895848,0.4881202342560188,0.0,CCCCCCCCCCCCCCCCCCP(=O)(OC)OC,3,1.559306513,CCCCCCCCCCCCCCCCCCP(=O)(OC)OC
4251,0.4394221101011495,0.7120965272444517,0.008008867950672,0.1184377026016475,0.3852988571940055,0.0126340903972739,0.13564539120687,0.0177189593589549,0.3526666369778422,0.310358914929607,0.0262640114794983,1.0,0.6127976005242298,0.3574705809388818,0.2129578583770384,0.8493237152979146,0.0,0.6148121996543768,0.0163538729548678,0.0722928553749648,0.7110144710172848,0.0125062767852494,0.0182298427238462,0.080949825531681,0.0048356959214902,0.0060459814369954,0.2040017856317902,0.4883122614240536,0.0,OCCCCSc1ccc(Cl)cc1,2,2.189797007,OCCCCSc1ccc(Cl)cc1
11343,0.4423225878724379,0.7297733500710851,0.0203329440408559,0.2659971997112989,0.4510189848060154,0.047020697610018,0.00780942158519,0.0374572882047602,0.3491775063102761,0.3941750695464746,0.0929659486683384,1.0,0.5299655822266747,0.3604556830038032,0.1652597323931303,0.9656484677450612,0.0,0.4108335412458606,0.0184479445412259,0.0,0.8565552428761477,0.1109746880850107,0.0258107701012269,0.1977910142625166,0.07951935969773,0.1164611771503256,0.0348437020248642,0.4879298052547345,0.0,O=C(OCC1CCC2OC2C1)C1CCC2OC2C1,3,1.697698126,O=C(OCC1CCC2OC2C1)C1CCC2OC2C1
9515,0.1314190247626649,0.7259003246078427,0.0,0.2609896809196384,0.4374077041836505,0.0,0.0090734783215874,6.257541731269304e-05,0.3418387937067435,0.2352158574016378,0.1050527135947942,1.0,0.367894403226623,0.3591509126327801,0.114933133835343,0.959361074236515,0.0,0.6613131072146912,0.0,0.0,0.4448185692703107,0.0188198835219952,0.0,0.2149275746943813,0.0274887336643547,0.036275888621973,0.0022441164609883,0.7888623476609153,0.0,C=CC1CCC(C2CCC(CCC)CC2)CC1,2,1.930517039,C=CC1CCC(C2CCC(CCC)CC2)CC1
8028,0.573257815306399,0.9378572086866056,0.028021140560977,0.0157210681480851,0.4063077062688374,0.0459661554626285,0.1437070329009327,0.0382310231646632,0.3472857160028658,0.4629541310828592,9.134120781371808e-05,0.901560844626785,0.7970196583953816,0.3640712501976372,0.2041521289319621,0.8234934527481214,0.011699385704943,0.4298419792492675,0.0586483719760779,0.1096197506679546,0.8565526804640434,0.0,0.0562180582253546,0.0124632582607098,,0.0,0.1749167075742353,0.4879262738544568,0.0705013601456954,COP(=S)(OC)SCSCCOC(N)=O,0,3.82097129,COP(=S)(OC)SCSCCOC(N)=O
1388,0.5743540630162569,0.7500462477616815,0.0233892198974643,0.1176500226795754,0.5337368765486689,0.0471633897729119,0.135645638807569,0.0578599432166411,0.3472243725593358,0.4148781170513458,0.0342852989862894,1.0,0.621054053357824,0.357235492450406,0.2071303710972735,0.8493027660159121,0.0119837555257806,0.375068982114206,0.0303083637147321,0.1089696582966836,0.8566431845521547,0.0211222255038805,0.0456907481542601,0.2827177898981612,0.14004901583516,0.012091962873991,0.1745017030277469,0.4879080395318402,0.0916341446552811,COc1ccc(C2Sc3ccccc3N(CCN(C)C)C(=O)C2OC(C)=O)cc1,2,2.869364796,COc1ccc(C2Sc3ccccc3N(CCN(C)C)C(=O)C2OC(C)=O)cc1
8539,0.996524195758734,0.9361547794027688,0.0199568479186048,0.2753931448584972,0.5342556855752443,0.0553777509352296,0.0117958768755872,0.0420680985641572,0.3491009586142297,0.4661124155705536,0.0471029246810545,1.0,0.660197851602922,0.3565852692987265,0.2034064174006024,0.946793740469306,0.0116527067245972,0.3853960675020306,0.0181067150374454,0.1095658772478142,0.9966189691232228,0.0896128975945209,0.0509744921650062,0.1995803961684199,0.1206842954051716,0.0508282160752212,0.0608763687587643,0.4131881540784182,0.1378278346968875,Cn1c2cc(C(F)(F)F)ccc2c2oc(C(=O)NCCCN3CCCCC3)cc21,2,2.6100594,Cn1c2cc(C(F)(F)F)ccc2c2oc(C(=O)NCCCN3CCCCC3)cc21
3779,0.5769662592136438,0.7522266066628581,0.024735248124468,0.3288883579852947,0.3879035212985157,0.0360730931208359,0.0109433056521321,0.0195990635159048,0.3253598081650122,0.4251896929015471,9.134120781371808e-05,1.0,0.6428694789338636,0.3572065149016074,0.2292073956085981,0.9498053907158492,0.0,0.3804612814695985,0.022442125680214,0.0530777646239325,0.8537591744056944,0.015244543802489,0.0241916564451971,0.085247487372134,0.0512502846513989,0.0045344860777466,0.0347726236784687,0.488171652420946,0.0834188348924407,COc1cc(C#N)cc(OC)c1O,3,1.4573279140000002,COc1cc(C#N)cc(OC)c1O
6829,0.5768269303191478,0.7636450777154524,0.0494309071834359,0.3093531291480548,0.4841189111833924,0.0244962839219488,0.0112485054928416,0.026373656968125,0.3472785656777243,0.448313363511057,0.0190403006249754,1.0,0.6652326289254291,0.35706493591687,0.2428186760854034,0.949133861239966,0.0059250464290919,0.5397124078026694,0.0448483324652933,0.0271096853185327,0.8558546577684912,0.0526086474151672,0.0433640519983782,0.2075452439169734,0.107960748147274,0.0224953560118434,0.0348432147901481,0.4879119297405505,0.2232466716104117,Nc1nc(=O)c2c(CCc3ccc(C(=O)O)cc3)c[nH]c2[nH]1,2,2.134608847,Nc1nc(=O)c2c(CCc3ccc(C(=O)O)cc3)c[nH]c2[nH]1
6308,0.5734048104247271,0.7438830853392446,0.0206021496862566,0.2956663953687346,0.3403729217590939,0.0,0.0660676403584124,6.257541731269304e-05,0.3543192997032316,0.3503486480923494,9.134120781371808e-05,1.0,0.7058237977752084,0.3574124811923245,0.2836547047384712,0.9506642476096406,0.0,0.6332103276674869,0.0186921930281424,0.0,0.5964035887931041,0.0195360195360195,0.0231979861636149,0.0730229006955013,0.0479013483916122,0.0045344860777466,0.2040105702752946,0.5357253924771361,0.2183295071185122,Nc1cc(Cl)c(N)cc1Cl,2,2.005018633,Nc1cc(Cl)c(N)cc1Cl
8857,0.5754930515350709,0.9388580904934644,0.0160494071537441,0.2608506111924107,0.3740345873745397,0.0247454898138484,0.0075700345119046,0.0274894698085445,0.3490967903332896,0.3077743282350688,0.0762529319390908,1.0,0.5491201446503857,0.3604251247134108,0.1246465305128213,0.9656227334815348,0.0109957148125361,0.5212881086580567,0.014561520087642,0.1046419747512018,0.855637374168514,0.0219780219780219,0.018420096828467,0.0258174941318504,,0.0060836514677207,0.0348071187963849,0.4876966285923321,0.1075128984786848,CC1(C)CC(=O)CC(C)(C)N1O,2,2.068064142,CC1(C)CC(=O)CC(C)(C)N1O
805,0.5749249725475252,0.7661182930287617,0.0285199627862784,0.3199458352858324,0.470946325876895,0.0252681807945478,0.0118921316626936,0.0204632583751212,0.3545192769558903,0.4028426195174246,9.134120781371808e-05,1.0,0.596463602876319,0.3566712476817042,0.2699530096634654,0.9472145560164668,0.0,0.5706597992875528,0.0258759720550995,0.0953952961841062,0.7124309738657143,0.0885759006438245,0.0258031610840912,0.2226302400487681,0.1785122597132595,0.0406852640040734,0.0347446896890627,0.4882607446324509,0.1302670133757879,Oc1c(-c2[nH]c3ccccc3c2O)[nH]c2ccccc12,2,1.808440436,Oc1c(-c2[nH]c3ccccc3c2O)[nH]c2ccccc12
9366,0.5771276932717113,0.761591912984818,0.0256774678833706,0.2862822170702344,0.4943223895397707,0.011719501361781,0.0109162891020274,0.0264728742526857,0.6191334630099681,0.4092089830205981,0.0473619454070272,1.0,0.6000204747517385,0.3572735498414324,0.2123674923179844,0.9501845727974236,0.0,0.4973119030905299,0.0232969953844219,0.0575352231382156,0.8533614992666466,0.051208167161442,0.0418226315449329,0.1874469909427261,0.0538432400152696,0.0325274367699417,0.034752640752426,0.4882401393707696,0.2868926820847803,c1ccc(CNc2ncnc3c2ncn3C2CCCCO2)cc1,2,2.275638561,c1ccc(CNc2ncnc3c2ncn3C2CCCCO2)cc1
7362,0.5743316476451572,0.7409208619408244,0.0220946574556107,0.2842962860629904,0.5325854444682362,0.0244962839219488,0.0660276058703593,0.0492293943468188,0.3491300470140445,0.3446040360975581,0.046996192344397,1.0,0.59527099565007,0.3570262819813586,0.1988455502594887,0.9490031440934528,0.0060587090966886,0.4762206140059911,0.0200463353747238,0.2143510801790802,0.8556431963818867,0.0473194835021469,0.0392936420483504,0.2853834151212705,0.0585401899960611,0.0289664506554546,0.2040017896419727,0.4880121479742502,0.1403293849485497,O=C1CCc2cc(C(O)CCCN3CCN(c4cccc(Cl)c4)CC3)ccc2N1,2,2.917976833,O=C1CCc2cc(C(O)CCCN3CCN(c4cccc(Cl)c4)CC3)ccc2N1
55,0.6091296915112243,0.7114402908363098,0.0208555197054573,0.3618960143602964,0.4449293372533052,0.0,0.0108891397596327,0.0123605856245676,0.3548423653338685,0.3250767210076823,9.134120781371808e-05,1.0,0.5752095721983672,0.3574517671651131,0.232493970335587,0.95109375199403,0.0,0.5548728328301351,0.018922073957005,0.0,0.7460843969060187,0.0126890169052664,0.0337912334964024,0.0722660148609209,0.0024178479607451,0.0139625960406593,0.0195471788927382,0.52279507536169,0.3533651250856123,CN(N=Nc1ccccc1)N=Nc1ccccc1,1,3.052574169,CN(N=Nc1ccccc1)N=Nc1ccccc1
9862,0.5760724953642271,0.7291706099320497,0.0237217680476652,0.1184696918303225,0.3863791859318919,0.0355504021401366,0.1356451211789962,0.03061911245006,0.349025328272488,0.4818529092394078,0.0287893285198262,1.0,0.7274672388375905,0.3618073467891271,0.1824999920628621,0.8493927579722288,0.006048062309157,0.5161633742822103,0.0306100824338643,0.0308318529378149,0.856855511631966,0.0176865462444915,0.038496625569105,0.0320280385394103,0.0190096627068851,0.0256424817916415,0.1745016954916414,0.4876695559398269,0.1854692591148727,CCC1OCSC1=NOC(=O)NC,0,3.92995295,CCC1OCSC1=NOC(=O)NC
13088,0.5737994016658805,0.9413740712094576,0.0660899859458817,0.0320240696036014,0.528865750275919,0.0879054043378725,0.1359580545162561,0.0379784305836407,0.3449565405431509,0.4573914590302373,0.0145387629168595,1.0,0.760926943510783,0.3571581514085086,0.3202165898713764,0.8461020070787321,0.0412853178634509,0.5400050354353538,0.0659830103626012,0.048677497658882,0.8561126142069275,0.0898365847278841,0.0738021609858921,0.222346355528521,0.2228910169414116,0.0385351852609729,0.1745610795881876,0.4878236837962255,0.0933140007895054,O=C1/C(=C2\Nc3ccc(S(=O)(=O)O)cc3C2=O)Nc2ccc(S(=O)(=O)O)cc21,2,2.324689801,O=C1C(=C2Nc3ccc(S(=O)(=O)O)cc3C2=O)Nc2ccc(S(=O)(=O)O)cc21
5503,0.1215624510381583,0.5095735160954057,0.0,0.118719136689293,0.312211514660581,0.0,0.1356640621338616,0.0122019125500853,0.3524254269887923,0.1902641352528367,0.0576803150518898,1.0,0.4232143842294713,0.3612662823863388,0.1015233425345339,0.8490514979875267,0.0,0.6791156452854343,0.0090874804691007,0.0,0.3103328478090607,0.0,0.0061510730714502,,,0.0,0.1745026027036674,0.7922453850060955,0.0,CCCCCCCSC,1,3.243554882,CCCCCCCSC
3952,0.9965237144419892,0.9410478426305592,0.030578594192284,0.0309040308319932,0.5002275734964396,0.0764663901985286,0.1359830947002488,0.0259548534883211,0.3456541453706831,0.4657082581290203,0.0441100602344056,1.0,0.776545704301514,0.3570413847401358,0.2705972916721783,0.8447486488967016,0.0320165744457992,0.4432551807525625,0.0307537580144034,0.0775956207889406,0.9966189786319584,0.0632633021177414,0.0545808358838408,0.1878823966138023,0.1234157987700592,0.0404867404828542,0.174550391722604,0.4131881835286534,0.0524451859907722,CS(=O)(=O)c1cc(C(F)(F)F)ccc1C(=O)c1cnoc1C1CC1,3,1.680426171,CS(=O)(=O)c1cc(C(F)(F)F)ccc1C(=O)c1cnoc1C1CC1
12326,0.6024056531900686,0.7513646332806088,0.0268493042221738,0.2878469859125044,0.4299746043853424,0.0230528101395801,0.011023400850903,0.011246848780105,0.349176275132655,0.4362316749438085,0.0090066018551187,1.0,0.670623729402721,0.3572100443337238,0.2973410674415151,0.9498781827507402,0.0058633814946676,0.447770972674867,0.0243601946804116,0.0,0.8567752300562466,0.0411391123061103,0.032976777484215,0.1240645377688235,0.0823457121221682,0.0163022633495785,0.0348578185302882,0.4869003790833468,0.2390367618777354,O=C1N=NC(c2ccccc2)c2conc21,2,2.328779052,O=C1N=NC(c2ccccc2)c2conc21
9557,0.995656479516706,0.7167579457434918,0.0304044023040836,0.1184583341172846,0.4891398156443842,0.0344440473825803,0.1356453308126139,0.0280335938510735,0.3491007801995251,0.3891238469300205,0.036855992719303,1.0,0.7405461583198125,0.3574540295610303,0.2443094846708801,0.849359424778057,0.0,0.4313968498486933,0.0366731919326161,0.0265388823119662,0.9951928316442652,0.0228668157037336,0.0518331778223865,0.1465372045870369,0.0432930187147654,0.0096735702991928,0.1745017000049398,0.4132595301425305,0.2171051595334893,CC(C)N=NC(=O)CSc1cc(Oc2ccc(F)cc2)ncn1,1,2.944451502,CC(C)N=NC(=O)CSc1cc(Oc2ccc(F)cc2)ncn1
3179,0.5815756915187833,0.9376445594530132,0.024386864348067,0.0202687246841435,0.4340815880111051,0.0345652543005936,0.1429422218991639,0.018455647545022,0.3472687416166499,0.4282903675649833,0.0197823962175663,0.8945091820168456,0.7423812404791796,0.3574391950448412,0.2159010763783092,0.8264914238605902,0.0113303481514816,0.4258263145495058,0.0371760564645031,0.082234757655243,0.9952011948179824,0.0094099417609976,0.0442526484208438,0.0684889492854413,0.0048356959214902,0.0060459814369954,0.1748346545917373,0.4852863882920897,0.0741318304480307,CCCOP(C)(=S)Oc1ccc([N+](=O)[O-])cc1,0,4.962631317,CCCOP(C)(=S)Oc1ccc([N+](=O)[O-])cc1
11392,0.442692539540038,0.7073278836396986,0.0281319899443773,0.3212659143004161,0.4169322242181454,0.0706023924964739,0.0042037198008101,0.0522039270940157,0.3468281023860435,0.395218782119711,0.0205244918101572,1.0,0.5637337209768397,0.36355901374984,0.1432609497485794,0.980142476016253,0.0,0.4121408806303375,0.0255239668827786,0.0605793367357737,0.8568878892081417,0.0,0.0373614253212268,0.0319617956468334,0.0013188261604064,0.0,0.0348648795130702,0.4878634967390932,0.0,CC(=O)OCCOCCOCCOC(C)=O,3,1.3696324640000002,CC(=O)OCCOCCOCCOC(C)=O
4844,0.5732458151448505,0.727525747970958,0.0354797205011975,0.2714187361491142,0.4817899862799216,0.0480779788084048,0.0109757075739143,0.0239092467439402,0.3472616934559672,0.4002750632990469,0.0569382194592989,1.0,0.56811061888259,0.3572362427872058,0.1753759425351217,0.9499624881358444,0.0059250464290919,0.443815832334774,0.0321905138197948,0.0280895348853616,0.856669602165146,0.0197704806794818,0.0297144592542153,0.2377805366026394,0.0488226291890638,0.024183925747982,0.0348571383771489,0.4878636001393744,0.0492631018232301,NCC1CCC(C(=O)Oc2ccc(CCC(=O)O)cc2)CC1,2,2.307873077,NCC1CCC(C(=O)Oc2ccc(CCC(=O)O)cc2)CC1
9316,0.5760669453798946,0.9398767926649756,0.0539163483045982,0.0318755896437896,0.5349767236347953,0.0570232032873049,0.1359371107744303,0.0574163653175116,0.3457097205303535,0.4247859755183428,0.0272444646630815,1.0,0.6909255919042739,0.3572346176699996,0.1915325107904023,0.8461222481219105,0.016007683490093,0.3664303737673079,0.0610154271654603,0.0824307759847173,0.8557912996788961,0.0270964880054891,0.0697225387148751,0.1845495673826072,0.0381035970969759,0.0165179284674899,0.1745525122161774,0.4879276484369304,0.1648261765878786,CNCc1ccc(CSCCN/C(=N/S(C)(=O)=O)NCC(O)c2ccc(O)cc2)o1,3,1.7844651319999998,CNCc1ccc(CSCCNC(=NS(C)(=O)=O)NCC(O)c2ccc(O)cc2)o1
6432,0.4395896949400906,0.9377193444765132,0.016017735901344,0.2437359165754678,0.5385389681261922,0.0252681807945478,0.0111523548477017,0.0227276163347605,0.3490790045841385,0.3064431874890819,0.1355094402782583,1.0,0.4353841900332044,0.3573484175469234,0.1384816469775595,0.9505358040507652,0.0121174181933772,0.5965166456281461,0.0145327849715342,0.0280895348853616,0.7114691093672078,0.0725310766802162,0.0116864211992417,0.3430939664079094,0.1409484210288091,0.0706804762077835,0.0347446691663827,0.4882608549003815,0.0,C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)C=CC(C)C(C)C)CC(O)CC1O,0,5.071522225,C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)C=CC(C)C(C)C)CC(O)CC1O
3334,0.5734065512114992,0.7690233302619945,0.0377719273936538,0.3140046895644389,0.469316493586345,0.0354438884111308,0.0118564642601178,0.0189421549919081,0.3489041579081538,0.4027572744836382,9.134120781371808e-05,1.0,0.6286337819742953,0.3565795980918024,0.261264373660608,0.9467225914325508,0.0,0.3782271245835359,0.0342702178480989,0.1000973133702174,0.8558506986818283,0.0387357558682828,0.0301080675264849,0.1813643050733977,0.2504346038467251,0.0133738261317409,0.0348178844421083,0.4879715014723981,0.1116536398928151,COc1cc(N)c2c(c1N)C(=O)c1ccccc1C2=O,2,2.4786976430000003,COc1cc(N)c2c(c1N)C(=O)c1ccccc1C2=O
7642,0.4434056676757096,0.9410128820548858,0.0215245749124091,0.0322115397959,0.3733358856639909,0.0320905086442613,0.1359165816201955,0.013174307200049,0.3457646684918081,0.4492487421365148,0.0277482026646801,1.0,0.6400242472983365,0.356987441112805,0.2159138171139124,0.8461926261425813,0.0100431069485116,0.563964098859103,0.0225391066970779,0.0,0.855024747831041,0.0149541498338411,0.0238627326784726,0.0591963696329168,0.0345428495674741,0.0052359735152472,0.1745516884839104,0.4879635660723902,0.0,Cc1cccc(S(=O)(=O)O)c1C,2,2.562484131,Cc1cccc(S(=O)(=O)O)c1C
8497,0.5742383782350038,0.757471685590201,0.0160494071537441,0.3243962794507724,0.4474650529753575,0.0244962839219488,0.0117831748258568,0.0303981849843388,0.3490626967169644,0.3880624451738476,9.134120781371808e-05,1.0,0.5580526830146767,0.3566173741486381,0.2215380910461868,0.94693391469742,0.0,0.4947617373741264,0.014561520087642,0.0860024547050709,0.8556561590271099,0.0180689553384347,0.0183555413584784,0.1762729717462255,0.0823457121221682,0.0122172715355769,0.0348064220824253,0.4880122778931249,0.0690092028755773,CN(C)C(=O)c1cccc(-c2ccccc2)c1O,2,2.103785722,CN(C)C(=O)c1cccc(-c2ccccc2)c1O
2191,0.5798360031661154,0.9399051777223948,0.0251667689384192,0.0306634638086139,0.3689454551446544,0.0208265225705754,0.1359826594941603,0.0268189441032771,0.3417865595208331,0.3714780752543969,0.039656327758634,1.0,0.6548435162337026,0.3600998227312798,0.1408658168049786,0.8448152611132401,0.0157613599002524,0.5108280198375452,0.0258436450494782,0.0273674705566632,0.8585779145560364,0.0,0.0299957196400066,0.0129087470659252,,0.0,0.17455038388153,0.4858969683340486,0.0970439742367446,CC(C)(C)C(CS(C)(=O)=O)N=O,2,2.420463893,CC(C)(C)C(CS(C)(=O)=O)N=O
12212,0.574760314341024,0.7554460226201334,0.0235554939725647,0.2981348510645618,0.5156013997619198,0.0354438884111308,0.0660275406843272,0.021997009427669,0.3489242342492219,0.4043932263107609,0.0097486974477096,1.0,0.6477877892509233,0.357056031050437,0.3004763758214425,0.949037428874188,0.0,0.4116423188473499,0.0213717426051974,0.076192171310887,0.8558831762521607,0.0754374963902329,0.0387909770853866,0.3019849271438709,0.1135240415135484,0.0329835126010118,0.204001788561909,0.4879716171930532,0.1020219727853165,O=C1c2ccc(Oc3ccc(Cl)cc3)cc2C(=O)N1Cc1cccnc1,2,2.017972499,O=C1c2ccc(Oc3ccc(Cl)cc3)cc2C(=O)N1Cc1cccnc1
10284,0.5741329759695637,0.9363785387924108,0.0379817494408044,0.1159550036136553,0.4996307841154958,0.0599401723330797,0.1356454506935887,0.0572802464462035,0.3472192553410904,0.4285805710375907,0.0532892726845338,1.0,0.6848121054380013,0.3574631238413531,0.2240067711345193,0.8493478044572439,0.028494342345041,0.3911895157892833,0.043548068461414,0.0207670701090875,0.8560460553400927,0.1366419066225367,0.0508361115632673,0.0978632197424782,0.0989220627280905,0.1427529034332522,0.1745017009023277,0.4878991679867515,0.111114664501003,CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)O,2,2.5275258,CC1(C)SC2C(NC(=O)COc3ccccc3)C(=O)N2C1C(=O)O
11192,0.5744261664957524,0.7661504813682166,0.0436192323680199,0.1176213916635793,0.5147007817958106,0.0608547613685726,0.1356456174912551,0.0828280051027036,0.3471841142195064,0.4440836994332323,0.0645831644361292,1.0,0.6673957863951565,0.3589973933596372,0.1826369078467167,0.849294836592266,0.0178577838079798,0.4911176029180392,0.0486629191286075,0.1606108110415954,0.8560125114302861,0.158588187400018,0.0565518720728123,0.0805412510515443,0.2544310538818745,0.1235736884457121,0.1745017018737553,0.4878993055193746,0.1506071812981677,CC(O)C1C(=O)N2C(C(=O)O)=C(SC3CNC(C(=O)N(C)C)C3)C(C)C12,3,1.70867013,CC(O)C1C(=O)N2C(C(=O)O)=C(SC3CNC(C(=O)N(C)C)C3)C(C)C12
7608,0.5770353151044356,0.9374222928171408,0.0712682357132959,0.0312695296135573,0.4929891657324365,0.0836879647390972,0.135745633180636,0.0652016766478398,0.3487736555737697,0.53143655959583,0.0363019469481683,0.7833032458704681,0.7879417500541225,0.3598680992661748,0.2290115838117661,0.8696085453863404,0.0441984928101157,0.5034177550472012,0.0681848386343635,0.0,0.8557440063146771,0.0782781376696353,0.0827375798737039,0.0850178556683512,0.1196864569740547,0.0336505345745678,0.1650846317082113,0.4879595841988613,0.2281608135742229,O=c1nc[nH]c2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,3,1.337718762,O=c1nc[nH]c2c1ncn2C1OC(COP(=O)(O)O)C(O)C1O
10098,0.996522952125228,0.9361513293850025,0.0113541439854312,0.2187736413320461,0.41645424172224,0.032587057488373,0.4200408041106283,0.0101390340728975,0.3530980829281162,0.5009649519051524,0.009205005846731,1.0,0.8561951913205198,0.3573612798188388,0.40284156149959,0.8653148022761586,0.0119117249191058,0.5735460720013517,0.0103015391246565,0.015618680184498,0.996616389997015,0.0500414288301921,0.0422558513740636,0.0703616016236294,0.071686106072974,0.0141305353580117,0.999956373489503,0.4131886606898924,0.1709511200158377,FC(F)(F)c1nc2c(Cl)cc(I)cc2[nH]1,0,5.381311918,FC(F)(F)c1nc2c(Cl)cc(I)cc2[nH]1
11587,0.5736647638220964,0.7137902075495282,0.0150636394227914,0.3555010421753853,0.4021477167460177,0.0,0.0109064952292294,6.257541731269304e-05,0.3548194185772816,0.3213596379514947,9.134120781371808e-05,1.0,0.512167990599307,0.3574090290338869,0.2224180643152386,0.950959921225274,0.0,0.5990170186277186,0.0136671395987859,0.0746428001981072,0.5916810025992842,0.0188507852378826,0.0126785349561406,0.1312883519701679,0.0140064392381388,0.0130272794573251,0.0174628770929078,0.5356684956308694,0.1704641988216241,Nc1ccc(Nc2ccccc2)cc1,2,2.517200612,Nc1ccc(Nc2ccccc2)cc1
237,0.6024090832940228,0.7303602916781896,0.0437617530038203,0.3168199319615676,0.4637906409577766,0.0466909885330586,0.0089276743200991,0.0491697872791069,0.3472971344205552,0.510136849450355,0.0097486974477096,1.0,0.7106824901749315,0.3591401591782629,0.2072990153280139,0.9593423773049604,0.0048868076169572,0.4367771980152768,0.039704746681992,0.0572634389105794,0.9952017104759352,0.0277177700807037,0.0579058863551903,0.0797808868215285,0.011975337097903,0.0188729271398915,0.034963135799406,0.4852836019269728,0.2569916192819882,O=C(CN1CCOCC1)N=NCc1ccc([N+](=O)[O-])o1,1,2.827393892,O=C(CN1CCOCC1)N=NCc1ccc([N+](=O)[O-])o1
7470,0.5884634960153055,0.716585389907029,0.0302737583879332,0.1184583343608823,0.4812101037097415,0.0235816948864559,0.1356453271971498,0.0276998442652348,0.3491125902779734,0.3836857155913958,0.0279407320719979,1.0,0.6852046371657637,0.3574630773215825,0.2346725304013264,0.8493594376870212,0.0,0.4313214893209133,0.0365546595786713,0.051526116744187,0.8556612483482576,0.0167050473711174,0.0459766639552593,0.1237256681921995,0.0333590028960697,0.0106088868825269,0.1745016993157082,0.4880098245678881,0.2269624691847701,CC(C)=NNC(=O)CSc1cc(Oc2ccccc2)ncn1,2,2.468808794,CC(C)=NNC(=O)CSc1cc(Oc2ccccc2)ncn1
86,0.4423053906480341,0.7078164782650223,0.0104119242265286,0.3006326413793884,0.3930560110561135,0.0235816948864559,0.0088620059152393,0.013284044807376,0.3490241476754827,0.3896187414196711,0.0766292744690516,1.0,0.4653488765389402,0.3591557409927017,0.1188102230335739,0.9593846839804436,0.0,0.4054717477912721,0.0094466694204486,0.0280895348853616,0.8565146036588086,0.0,0.0118535798054925,0.0280140018283259,,0.0,0.0348406128150698,0.48795047680239,0.0,CC=CCCCCCCCC(=O)OC,2,1.8202146,CC=CCCCCCCCC(=O)OC
8921,0.4422966542592397,0.7069923037539804,0.0140659949721886,0.295412616502065,0.3321336218235425,0.0353011962482369,0.0055346786149886,0.0256248614226001,0.3473064937613052,0.3919956789770399,0.0397479994135888,1.0,0.5249311953998944,0.3622414702882194,0.1192457734740852,0.9743416343432952,0.0,0.4128822813155708,0.0127619834413893,0.0302896683678868,0.8565330831006362,0.0,0.0184535019897097,0.0210798956867775,0.0029014175528941,0.0,0.0348413423656818,0.4879393198625904,0.0,CC(=O)OCCOC(C)C,2,2.104207943,CC(=O)OCCOC(C)C
10606,0.5742343911890273,0.9379817551213724,0.0748154159821057,0.2482302953143692,0.6378484680358819,0.1672448626600947,0.0086940943863108,0.1452148781321169,0.3488759453131266,0.542906601949344,0.2644832032253054,1.0,0.5547158627618064,0.3599509933164863,0.1421033331270576,0.9630583235717896,0.107107197322724,0.4175147060493231,0.0678795280257178,0.1374035608292502,0.8579068905300145,0.0740520147664706,0.0951956268703961,0.1765334299910468,0.4451141505112247,0.0264468116460817,0.0349297653035791,0.4877986173863875,0.0237612046522993,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C2OC(=O)OC12C,3,2.117,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C2OC(=O)OC12C
5974,0.574977562168242,0.7107023486984454,0.010206061085928,0.27067075618135,0.3198848875664945,0.0,0.1355728202529116,0.0159545077227518,0.3527105894430303,0.3265851114470605,0.0095658209163945,1.0,0.6413052936581901,0.3608065275010965,0.2171034816021813,0.8507847604728501,0.0,0.522073707567289,0.0231964224780445,0.1094185908409598,0.7153374457062374,0.0063445084526332,0.0189975342648859,0.0392661070671372,,0.0041887788121977,0.174498262166834,0.5353627474403221,0.2780320642685687,SCCc1cnccn1,1,2.948125,SCCc1cnccn1
1996,0.4416013066644708,0.9352014386457304,0.0215245749124091,0.2661641436862996,0.3515451477567155,0.0363584774466237,0.0073830488316352,0.0235958773099559,0.3416245137240539,0.3543526563082623,0.0477382879369879,1.0,0.5305693726656868,0.3606193880306074,0.1372206048099055,0.9663595909195152,0.0055595223406923,0.5332735502915513,0.0195291032847829,0.0258894014028364,0.854774305370946,0.0,0.0169008933259227,0.0307023477131375,,0.0,0.0348170790475322,0.4879715987900777,0.0,CC(C=O)CCC(C)(O)C=O,3,1.429082949,CC(C=O)CCC(C)(O)C=O
949,0.58352866836366,0.7598925847354431,0.1512579425562659,0.3232449249373692,0.6049701937332013,0.0974463497953685,0.0109802330416628,0.0449160166473965,0.3468502154667438,0.5396240283394882,9.134120781371808e-05,1.0,0.7495783487482202,0.3573795068677487,0.3329401843283547,0.95086716210931,0.1070960912676859,0.5240538823046861,0.1372353226414754,0.0,0.996310304062547,0.0363723041673416,0.1661251603667402,0.190752918796106,0.2379222165569868,0.0125813699680376,0.0350944543704419,0.4852275303885328,0.3203132189906742,O=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2nc(Nc3c([N+](=O)[O-])cc([N+](=O)[O-])cc3[N+](=O)[O-])c([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1,3,1.918242886,O=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2nc(Nc3c([N+](=O)[O-])cc([N+](=O)[O-])cc3[N+](=O)[O-])c([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1
8680,0.4422707613558565,0.7125318237943319,0.0104119242265286,0.3142834194887661,0.4607714474496603,0.0235816948864559,0.0109990558976655,0.0127756549743119,0.3491031188418516,0.3984085014398348,0.0591645062370716,1.0,0.4704288945375373,0.3572493952710566,0.168285433908896,0.950056738748174,0.0,0.4152561816062295,0.0094466694204486,0.0,0.8565187082020405,0.0063445084526332,0.0124775422848573,0.1469625734273392,0.0174582062349805,0.0069812980203296,0.0348393082766726,0.4879542534153459,0.0,CC(C)=CCCC(C)=CCOC(=O)Cc1ccccc1,3,1.560126708,CC(C)=CCCC(C)=CCOC(=O)Cc1ccccc1
6657,0.9965245787984648,0.9366495075353756,0.0382430372731051,0.2688138425013149,0.5479422090774454,0.079750447261285,0.0660275828590838,0.0337055802878223,0.3417246398229439,0.4894287144548461,0.0379029931587435,1.0,0.7671367026786944,0.3572411649895859,0.2510339788872134,0.9498844483290226,0.0403574365734204,0.4182265469442064,0.0346976527002029,0.0573707352497811,0.9966210812092108,0.029148234372663,0.0737204160514081,0.1571714670418365,0.1135975337581692,0.0083775576243955,0.2040017915537578,0.4131878013269416,0.0850376686642348,C=CCOC(=O)C(C)(C)OC(=O)c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)ccc1Cl,3,1.88057859,C=CCOC(=O)C(C)(C)OC(=O)c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)ccc1Cl
12129,0.5736005300791358,0.7683118696058661,0.0320394307092381,0.2834123568426174,0.5624745036383205,0.0470015930430176,0.0124950023175165,0.0379846848431275,0.3490369941314777,0.4658465279254307,0.0384466847597221,1.0,0.5534212722350444,0.3561540504857693,0.2156246810971393,0.944577356767962,0.0116425850292325,0.3753887665629198,0.029069161832582,0.1295043591122048,0.8580561770102691,0.0407350891183811,0.0381861984032472,0.4542895474401957,0.1984778549851031,0.0210400472566308,0.0348883803465292,0.487758206307795,0.0356092871693833,COc1ccc2c(-c3ccc(OCC(O)CNC(C)C)cc3)c(-c3ccccc3)c(=O)oc2c1,2,2.66232521,COc1ccc2c(-c3ccc(OCC(O)CNC(C)C)cc3)c(-c3ccccc3)c(=O)oc2c1
6783,0.4430078842686353,0.9423899800706222,0.0354401314356974,0.0211150521461968,0.530453909247196,0.087979904299093,0.1429805550609275,0.0373207523556599,0.3467928027407281,0.4724631726234457,0.0145387629168595,0.7345551169170285,0.7469767181696593,0.3574578978833492,0.2517201073619384,0.826979191241879,0.0231019012258443,0.4467924422143999,0.0652646324599054,0.2277188033086189,0.8553842462900929,0.0176865462444915,0.0834810947720498,0.1595779029699106,0.0222338363809502,0.012091962873991,0.1748473570070964,0.4879267542861474,0.0,COP(=S)(OC)Oc1ccc(S(=O)(=O)c2ccc(OP(=S)(OC)OC)cc2)cc1,2,2.15357708,COP(=S)(OC)Oc1ccc(S(=O)(=O)c2ccc(OP(=S)(OC)OC)cc2)cc1
4407,0.9965239364098986,0.9361531194781184,0.017094558482947,0.2754039842450703,0.5077477052951584,0.0443065588501541,0.0109848089294072,0.0474845627396693,0.3524231235081221,0.4652331869881749,0.009205005846731,1.0,0.6935304807469298,0.3572495233599959,0.227219833206717,0.9501033991553836,0.0116527067245972,0.4016854581554346,0.0155097789192004,0.0557414047738224,0.9966182866947624,0.0511720060777569,0.0517322570303438,0.1781429036572831,0.0596824975372054,0.0212463502905193,0.0608763487835034,0.4131882801625639,0.2114352225973112,CN(C)CCOc1nn(-c2cccc(C(F)(F)F)c2)c2ncccc12,2,2.544494684,CN(C)CCOc1nn(-c2cccc(C(F)(F)F)c2)c2ncccc12
502,0.5742133281906419,0.9415578723843132,0.0468576179259288,0.0315050859688261,0.5022729769330437,0.0416530451411508,0.1359586583064155,0.0233143158319798,0.34544940926291,0.4343957769402879,0.0425858595126414,1.0,0.7873468114648207,0.3574434267782782,0.2501400507976823,0.8462988470033884,0.0308771951977497,0.5458907457869071,0.0485336111061223,0.0258894014028364,0.8553317458419781,0.0846629859709001,0.0627582975582064,0.2018582350649929,0.1314261012869752,0.0822675278246599,0.2040017926522219,0.487888316219927,0.1518287612627154,NS(=O)(=O)c1cc2c(cc1Cl)NC(C1CC3C=CC1C3)NS2(=O)=O,3,1.7158763769999998,NS(=O)(=O)c1cc2c(cc1Cl)NC(C1CC3C=CC1C3)NS2(=O)=O
1980,0.5754981008240001,0.937417947596722,0.0388249965359567,0.0298967064883617,0.3504906911389081,0.0602535421085305,0.1358006334600141,0.0396630422853611,0.3417920225526487,0.4286802753113297,0.0095658209163945,0.8176746405486737,0.7312998412027167,0.3627095553939426,0.1614027851794737,0.8680925918772889,0.0075394442534882,0.5605492738114404,0.0387493040714067,0.0286317194552897,0.8546437290214581,0.0,0.041815143907679,,,0.0,0.1650834031942017,0.4876811226041119,0.1159569603286229,O=CN(O)CCCP(=O)(O)O,3,1.262644917,O=CN(O)CCCP(=O)(O)O
75,0.576966187648104,0.935641878461908,0.020380450919456,0.0270385300788248,0.3974153363667593,0.0328512176329117,0.6409655427607373,0.0289992416275061,0.3252495583313685,0.5165813232857953,0.0491341348384037,1.0,0.6195975502949123,0.362296781920101,0.1531031743741085,0.4909027338503201,0.00873915549145,0.4864682219154737,0.0184910472153876,0.1412414967556302,0.8539503423518611,0.0,0.0329007805595848,,,0.0,0.1399243082393688,0.4882797866118573,0.0764538434800943,CCO[Si](CCC#N)(OCC)OCC,3,1.588411105,CCO[Si](CCC#N)(OCC)OCC
10415,0.9968862196137188,0.938021616216354,0.0104119242265286,0.2565267521576926,0.5178322034645813,0.0996181623593265,0.066027764395571,0.0123403846090867,0.3490542945646653,0.4773652264863896,0.049603759645097,1.0,0.7149091785165197,0.3570313621618054,0.2556835327619884,0.9489696996463464,0.074872082220729,0.416375381535795,0.0094466694204486,0.024338748829441,0.9968607052057192,0.1476152991068825,0.0583567852245877,0.0786559869037499,0.1952823456159668,0.1531449221147982,0.2040017899391142,0.413090160506068,0.0,Cc1c(F)c(F)c(COC(=O)C2C(/C=C(\Cl)C(F)(F)F)C2(C)C)c(F)c1F,0,4.279517619,Cc1c(F)c(F)c(COC(=O)C2C(C=C(Cl)C(F)(F)F)C2(C)C)c(F)c1F
4943,0.5741392906513532,0.7672353645368962,0.0299649636770324,0.2698151039555103,0.542617377255576,0.0821792016953611,0.0115650975740262,0.0532189324757618,0.3491086334999382,0.459779378601277,0.0274880138659595,1.0,0.6012795574345592,0.3569330671812752,0.2189951096747722,0.9484368795535032,0.0119837555257806,0.3769048483862162,0.0271870117275192,0.0773092171141717,0.8566779963121602,0.0902294449044324,0.0527260603406651,0.2483103419638676,0.3187574376931643,0.0356241574426692,0.0348565654639341,0.4879079131277963,0.045242173436086,COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C,2,2.4345541980000003,COc1ccc2c(c1OC)C(=O)OC2C1c2c(cc3c(c2OC)OCO3)CCN1C
4729,0.5740529736534843,0.7513492030775701,0.0228072606346127,0.1180215606598,0.4269543548506515,0.0363584774466237,0.1356450161943795,0.0405559215094618,0.3473010207038756,0.4275550920018526,9.134120781371808e-05,1.0,0.6858355287085237,0.3570609391398527,0.2461651791882363,0.8494107140456563,0.0059250464290919,0.5118343702464108,0.0297803559562507,0.0537990565294276,0.8558357881676568,0.0200150242312738,0.0311296952570806,0.1283753607489198,0.0575264994862477,0.027120368312262,0.1745016952896314,0.4879123687956087,0.084995946249173,O=C(O)c1ccccc1C(=O)N1CCSC1,3,1.50019987,O=C(O)c1ccccc1C(=O)N1CCSC1
9417,0.5747401165208081,0.7481182606263016,0.0246323165541677,0.2884353361120533,0.4993322413750022,0.0244962839219488,0.0660275126598473,0.0162343965147333,0.3491461763426197,0.3741486752375349,0.0090982735100735,1.0,0.6276560206858233,0.3570241076716757,0.2711557337680439,0.948906073169752,0.0060587090966886,0.5379206140027238,0.0223487365528636,0.1497506023691381,0.85564760697505,0.0240253841266042,0.0311871733475019,0.2881212777315656,0.1129507494227201,0.0176249617291064,0.2040017877184964,0.488012202455183,0.1052500904196004,O=C(Nc1ccc(Cl)cc1C(O)c1ccccc1)c1ccncc1,3,1.529892283,O=C(Nc1ccc(Cl)cc1C(O)c1ccccc1)c1ccncc1
5376,0.5911428652918904,0.705150699829733,0.0129337476988855,0.3100990170644364,0.3145321247483803,0.0,0.0059183618770479,0.0183580028414777,0.3418360504754413,0.2342395672488933,0.0394734512273189,1.0,0.5629929511827954,0.3618995672500113,0.1033670546661744,0.972842478074826,0.0,0.5625889001849622,0.0117347030405344,0.0572634389105794,0.8585998898481568,0.0,0.0188152211063452,,,0.0,0.0349000356523198,0.4858770206864908,0.2745420226842597,CCCCN(CC)N=O,1,2.534797366,CCCCN(CC)N=O
8172,0.5747161545905193,0.7621084202836448,0.013111898493636,0.2930802174386119,0.3579782619818704,0.0126340903972739,0.066068876570608,0.0102629168962169,0.3542251174618501,0.3844366019763747,0.0205244918101572,1.0,0.7307781027006954,0.3583475366173818,0.2734920871144976,0.9551990023274516,0.0,0.5302115602404188,0.011896338068641,0.0,0.7167642240189939,0.0199388664451215,0.0238878519852631,,0.088255949006193,0.0030418257338603,0.2040105713003776,0.4883121848200703,0.1115500668577202,Cc1nc(C)c(Cl)c(O)c1Cl,3,1.283359577,Cc1nc(C)c(Cl)c(O)c1Cl
151,0.578846786091664,0.941427343256862,0.1025911043369821,0.0320192726506629,0.6680490196887952,0.0876200200120847,0.1359587123146883,0.109694592883722,0.3449566427629496,0.460980684172555,0.0145387629168595,1.0,0.7098857381435743,0.3568426020068848,0.2438922245618623,0.8461013239669032,0.0298045866342459,0.4958041583643255,0.0991002316768735,0.2140506114186351,0.8554543227004755,0.0697756201169873,0.1457855966021509,0.0,0.1972724565194569,0.04917058673713,0.1745611130245312,0.487823683796211,0.2562043989044214,O=S(=O)(O)c1cc(Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)ccc1C=Cc1ccc(Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1S(=O)(=O)O,3,2.068108472,O=S(=O)(O)c1cc(Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)ccc1C=Cc1ccc(Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1S(=O)(=O)O
12389,0.574053523068131,0.7552762508728529,0.020000395890655,0.3251650005846477,0.4475376131208268,0.0227906934468565,0.0116079811563345,0.0242192931670989,0.348853946353003,0.437810672705163,0.0205244918101572,1.0,0.5881114212945635,0.3566439157369832,0.2131127470434161,0.946842127143752,0.0,0.3810025620522147,0.0181462258220937,0.0838023212225456,0.8561366962457001,0.0240207541251622,0.0257088783663832,0.1560229913233986,0.0737783374074686,0.0092523472917661,0.0348269261856057,0.4879626861905841,0.0732187741192187,CCN(CC)C(=O)c1cc(=O)c2ccccc2o1,2,1.787598605,CCN(CC)C(=O)c1cc(=O)c2ccccc2o1
10364,0.5884786577963423,0.9409696942403696,0.0562798155149547,0.0315998377016177,0.4667922970048603,0.0558148956936112,0.1359163611548827,0.0484011226173919,0.3455187493957926,0.4516086720740992,0.0174954367682307,1.0,0.7812107048112907,0.3577447515303334,0.2348384544408285,0.8462574087254294,0.027103898670661,0.4887699449360226,0.0540723047359062,0.1104256629305305,0.8559406519451972,0.052169954949327,0.061488212558515,0.1132554467492193,0.0770452667472256,0.03810779347829,0.1745516920705148,0.4878879352526182,0.244487091342035,CN1C2=CC(=O)/C(=N\NC(N)=O)C=C2CC1S(=O)(=O)O,3,1.477549547,CN1C2=CC(=O)C(=NNC(N)=O)C=C2CC1S(=O)(=O)O
8337,0.5755698946496002,0.9390737005676766,0.0325620063738395,0.2505054512013698,0.4143038093504688,0.0371303743192227,0.0082497656480416,0.0284074482358655,0.3490947180770289,0.4468108397671306,0.0496900265284907,1.0,0.6235667434791943,0.3597673651967745,0.1596374392232867,0.962504683506125,0.0113612389009357,0.5779383682582506,0.0295432912483611,0.0,0.8556659915025742,0.0181218493140371,0.0307042704898461,0.0416081845255553,0.0387730376799495,0.0027206916466479,0.0348081459798794,0.4880063748043475,0.1650316995851951,CCC(C)C1(CC)C(O)=NC(=O)N=C1O,1,3.43475105,CCC(C)C1(CC)C(O)=NC(=O)N=C1O
2586,0.5735176965054609,0.9378633533769368,0.0224826302975118,0.0208932247070312,0.4304212954174977,0.0459661554626285,0.1429084083820743,0.0260704494578574,0.3490682222296778,0.4299986422652931,0.0499645747147606,0.8838418795908283,0.6855459838695322,0.3592305282503582,0.1578380684438703,0.8270247131801985,0.0125181955231511,0.4150343082073804,0.0354483576085199,0.0597353566207408,0.8565851476365666,0.0,0.0444827465859532,0.0268512759476997,0.017271424783737,0.0,0.1748346402591697,0.4879274368463512,0.0707012390090218,CCNP(=S)(OC)O/C(C)=C/C(=O)OC(C)C,1,3.654,CCNP(=S)(OC)OC(C)=CC(=O)OC(C)C
3581,0.3457157576713803,0.727958413689237,0.0,0.26303307001052,0.3203385613453064,0.0,0.0662858009312165,6.257541731269304e-05,0.3530655754008465,0.3115788129755814,0.0072276769817108,1.0,0.5570410521950523,0.3572760156056396,0.2961180781543509,0.9501510466230116,0.0048004116184471,0.611952171667987,0.0,0.0,0.575946296578197,0.0051802694592421,0.0113221428482595,0.0612533319278681,0.0145070877644708,0.0069812980203296,0.2040149787355845,0.7858488821065053,0.0,ClC(Cl)c1ccccc1,2,1.695092949,ClC(Cl)c1ccccc1
7673,0.4423132254269992,0.9391493665264984,0.0264296601278726,0.218194882278546,0.5297038052648274,0.0488498756810038,0.4201485970302061,0.0164210811358595,0.3491039870800678,0.4262253106161939,0.0083561779174827,1.0,0.653881489304972,0.3566905288487692,0.4118204870060694,0.8650954498090907,0.0114845687697843,0.4338616707551672,0.0239794543919828,0.0730162464883231,0.856619483624308,0.0879494767827968,0.0479468435783643,0.3204036907699253,0.2312163660505534,0.02934851690902,0.9999825393888953,0.4879329561306308,0.0,O=C1OC(c2cc(I)c(O)c(I)c2)(c2cc(I)c(O)c(I)c2)c2ccccc21,2,2.46766729,O=C1OC(c2cc(I)c(O)c(I)c2)(c2cc(I)c(O)c(I)c2)c2ccccc21
8546,0.5762491659210338,0.7607625048118767,0.0231041786258635,0.2906420888908154,0.4911162371373785,0.0244962839219488,0.066064526570839,0.0460340187479698,0.3472906287619032,0.3943842894571392,0.0285147803335563,1.0,0.6661930677198972,0.3573401894063312,0.2046852158179942,0.9507473275274252,0.0059250464290919,0.4578023344390716,0.0209622672006608,0.2206024684779711,0.8556550869531232,0.0458760592980703,0.0441186996878203,0.1801786109830625,0.0454158939625406,0.0208081640525646,0.2040105788409225,0.4879526470042754,0.175353067195731,Cn1c(CCCC(=O)O)nc2cc(N(CCCl)CCCl)ccc21,1,3.156269223,Cn1c(CCCC(=O)O)nc2cc(N(CCCl)CCCl)ccc21
8731,0.4422524612074856,0.7268090752879601,0.0147667214315406,0.2787182376268672,0.2945034665647071,0.0244962839219488,0.007071569830051,0.0112589689847476,0.3473372444799542,0.3959312911849612,0.0394734512273189,1.0,0.5048191033865701,0.3608518826684058,0.1143505040082547,0.9675230298742225,0.0059250464290919,0.5805657554405098,0.013397747885275,0.0,0.8556551370586287,0.0,0.0112018542570911,0.0365114503477506,0.0145070877644708,0.0,0.0348385322397216,0.487953070555402,0.0,CCC(CC)C(=O)O,2,1.722633923,CCC(CC)C(=O)O
6868,0.5751896939642085,0.7524477837398996,0.0028187414636077,0.1140098309794994,0.5188136075935349,0.0112994889368166,0.1358803895601819,0.0116318172057131,0.3524254231372982,0.4272421949775051,0.1453597957382054,1.0,0.5004317401589915,0.3597435489091135,0.1469914339040858,0.8450795282262707,0.0,0.4979499231370335,0.0217884017887609,0.1119340858059166,0.713766602698684,0.0477523548868239,0.0283646236829002,0.1685808921009151,0.0287632497431238,0.0832578595082416,0.1745175799040166,0.5353096031521055,0.103267520938108,CCCCCCCN1C(C)=CS/C1=C/c1scc(C)[n+]1CCCCCCC,1,2.947596728,CCCCCCCN1C(C)=CSC1=Cc1scc(C)[n+]1CCCCCCC
12238,0.5773065264078168,0.7753737377562815,0.0257566460143708,0.3219587580070344,0.4925503677071272,0.0,0.0109236506096739,0.0332000152309307,0.3488936198224484,0.4714620597633848,0.0097486974477096,1.0,0.6323721972795512,0.357251892845713,0.2057475791729502,0.950117915292114,0.0,0.4635695986573921,0.0233688331746915,0.1768400646059185,0.8559167368676421,0.0552040444132367,0.0468212720544206,0.140486631922068,0.0663310963986106,0.0191610462973207,0.0348156034324184,0.4879707581850283,0.2871087504841816,CN(C)c1ccc(Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1,2,2.454652259,CN(C)c1ccc(Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1
12141,0.4421527122921846,0.9378580842332976,0.0140659949721886,0.0244093071530382,0.3533619471592325,0.0336788742236962,0.1391437328606524,0.0192356453485192,0.3516160989151147,0.457986273383397,0.0307410671113289,0.8718059575068822,0.6496222561234386,0.3637467137501133,0.1405027871564899,0.8419602837395063,0.0067472271147498,0.5414361573143728,0.0253731075232125,0.0251673370741379,0.8545971442977268,0.0,0.0323803803864176,,,0.0,0.1745771059035155,0.4881262110618013,0.0,CCOP(=O)(OCC)SCC,0,3.865792471,CCOP(=O)(OCC)SCC
11318,0.4399128168300656,0.7129244715675366,0.00365407074566,0.2756946545549209,0.3563337529308295,0.011719501361781,0.0095585879737016,0.0129117818656008,0.3528952487845403,0.271361046215704,0.0586969588307505,1.0,0.4381044047802315,0.3585101516946408,0.1178610781917557,0.9562089552025628,0.0,0.4982533408614562,0.0033153140209407,0.0289035036829259,0.8533581552905566,0.0125062767852494,0.0066783243726702,0.0816947581525491,0.017271424783737,0.0104719470304945,0.0347525682000118,0.4882404393099321,0.0,CC(C)=CC1CC(C)CCO1,2,1.554765164,CC(C)=CC1CC(C)CCO1
1652,0.4400891627441505,0.7082385595139774,0.00730814149132,0.0855780245616565,0.3806685086911241,0.023439002723562,0.1405136042293359,0.0222809018403106,0.3488704190880213,0.3574470534683292,0.0205244918101572,1.0,0.7065664262974973,0.3637458006242995,0.2750512980671344,0.8288690597493588,0.0,0.3969307912146756,0.0569458163466891,0.0944413632903825,0.8537610251450584,0.0,0.043956002918405,0.0149057371868254,0.0036267719411177,0.0,0.1757311122151507,0.4881905164671997,0.0,CCOC(=S)SSSC(=S)OCC,1,3.0674412610000004,CCOC(=S)SSSC(=S)OCC
12295,0.5751775690575995,0.9378654866677772,0.019671806647004,0.0212422195591545,0.4635988010804796,0.0335766908642588,0.1429066737716321,0.0180369844099845,0.3490219521235158,0.4693239527336081,0.0600894783609775,0.8707270079039356,0.6704780768448739,0.3584692299293606,0.1728940458237426,0.8269888140986007,0.006668792743928,0.4479376854470508,0.0328981160539501,0.1582711632386368,0.855734374303359,0.0166750357136659,0.0461451560013519,0.0821456129863609,0.0217606316467063,0.0040557676451471,0.1748346643021641,0.4879925599659831,0.0681174310555259,CCCn1c(C)cc(OP(=S)(OCC)OCC)cc1=O,0,4.515279984,CCCn1c(C)cc(OP(=S)(OCC)OCC)cc1=O
3821,0.4399674606095873,0.9679567396577295,0.0049605099071636,0.2258518644414967,0.4562342965182107,0.011719501361781,0.0663961359644033,0.0320739882722363,0.3540184390095618,0.3772177791687675,0.0468183346432885,1.0,0.6702800272703798,0.3588737752366659,0.4289698026413411,0.9572324694652304,0.0139772912511046,0.5123654122979724,0.0045006375603886,0.0517788028056728,0.8535085122938465,0.3143306064817018,0.0476586464385158,,0.150625280507886,0.2494146109926357,0.2040558881420786,0.4882434088737353,0.0,ClC1=C(Cl)C2(Cl)C3C4OC4C(Cl)C3C1(Cl)C2(Cl)Cl,0,4.414215456,ClC1=C(Cl)C2(Cl)C3C4OC4C(Cl)C3C1(Cl)C2(Cl)Cl
8908,0.5769763631773313,0.7293404362583179,0.0107009244046794,0.3193360116803342,0.3999357514004092,0.0,0.0109639889902813,0.0132945681030514,0.3252513384664598,0.3088073747515374,0.029998971518738,1.0,0.4960293228111505,0.3572083783334818,0.1738084371775535,0.9498990001035622,0.0,0.4737801699242387,0.0097088773549325,0.0821443723099485,0.7230297998752682,0.0115556796277628,0.012905321152313,0.0881211209540225,0.0072535438822354,0.0060459814369954,0.017782896880574,0.5348756793728694,0.1735133624172647,CCN(CCC#N)c1cccc(C)c1,2,1.70541644,CCN(CCC#N)c1cccc(C)c1
9444,0.5740449803648893,0.7684222290301658,0.0205506839011065,0.3112698218159296,0.4852130057679092,0.0343675026457437,0.011837800290856,0.0387925978036749,0.3490595296037151,0.4241189164772588,0.0301818480500531,1.0,0.5764028321536766,0.3564682275966267,0.1901447835468668,0.9459653732159392,0.0,0.3671494531653785,0.0186454984644672,0.1102339071953101,0.8559608379775009,0.036610272289083,0.033074533370275,0.1649311678914324,0.146183315662714,0.0172458416077047,0.0348230251441227,0.4879681293309204,0.063152595939951,COc1ccc2c(=O)c(C)c(C)oc2c1CN1CCOCC1,0,3.838502776,COc1ccc2c(=O)c(C)c(C)oc2c1CN1CCOCC1
4574,0.9964026021852904,0.9363382808030348,0.0242562204319167,0.2642455919148159,0.4121520353938607,0.0551689113462784,0.0107054744225126,0.0127330431393084,0.3526698838314778,0.5512146585586786,0.0185863968541636,1.0,0.7800757764220769,0.3574051216714282,0.228860899933397,0.9508849639782114,0.0181479844358862,0.4506704924776166,0.0220075070490831,0.024880933399369,0.9961270956316916,0.0161929921688284,0.0408766901362446,0.0764355217193423,0.0316580526978606,0.0052359735152472,0.0608709611673811,0.4131182014096853,0.1468656811355199,Nc1ccc(OC(F)(F)C(F)F)c(N)c1,2,2.3211685280000003,Nc1ccc(OC(F)(F)C(F)F)c(N)c1
2587,0.4408599689588037,0.938210329425824,0.0146162829826401,0.0156415058192869,0.4671361483161406,0.044768921152345,0.1438061744516074,0.0510564422455624,0.3513117859553881,0.3780054424837969,0.0360179704511994,0.8020225904896608,0.7123865077296039,0.3624997575260873,0.193190958718064,0.8234650243853706,0.0113026467915718,0.5248666898339543,0.0706237316140155,0.2206836299933061,0.8538528389838327,0.0,0.0703483867374922,0.0298114743736508,0.0036267719411177,0.0,0.1749371648156646,0.4881530929932197,0.0,COP(=S)(OC)SC(C)CSCC(C)SP(=S)(OC)OC,1,3.06,COP(=S)(OC)SC(C)CSCC(C)SP(=S)(OC)OC
525,0.9967379926961212,0.9361868327189418,0.0204081632653061,0.118456394544916,0.513248718939925,0.0778934573670777,0.1356453052620235,0.0358523621769323,0.3489778392783022,0.4867337147848712,0.0485939376839908,1.0,0.7633510847583467,0.3574987411243711,0.2278825238990913,0.8493789013445473,0.0407811806248032,0.4099411177371386,0.0276036709110827,0.0781378053588687,0.996742474081182,0.0201800387281829,0.0606285875384322,0.0983633637170398,0.2199683545828052,0.01794366760271,0.1745017022942948,0.413078401674855,0.0982563939580421,COC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C2=NCCS2)c1CC(C)C,3,1.723051566,COC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C2=NCCS2)c1CC(C)C
10342,0.5750081241160439,0.7760314991231849,0.065848492646331,0.3089785800447008,0.522880235640528,0.0711731611480495,0.0126637224541785,0.041180250092381,0.3488182777207468,0.4498312248405783,9.134120781371808e-05,1.0,0.7194902641136399,0.3558055348211367,0.3118127926819586,0.9429857724148266,0.0354263207281361,0.5524906170764743,0.0597438982776889,0.0471268450854866,0.8565452250367529,0.0765543119424734,0.0687740101264496,0.1579814013780817,0.3067019027290133,0.0275033999431062,0.0348541885911141,0.4879694226856775,0.2332516229475544,O=C1NC(=O)C(=c2[nH]c(=C3C(=O)NC(=O)NC3=O)c3ccccc23)C(=O)N1,3,1.5649937319999998,O=C1NC(=O)C(=c2[nH]c(=C3C(=O)NC(=O)NC3=O)c3ccccc23)C(=O)N1
2971,0.5732450825008708,0.7069603768947739,0.0250677962746689,0.2991147914477289,0.3928925176885941,0.0244962839219488,0.0070488198348732,0.017874965327617,0.34733527930083,0.393250497773797,0.0853616585850416,1.0,0.5124233246851331,0.361032826449106,0.1053799368461244,0.9685480726985906,0.0059250464290919,0.5803236742902674,0.0227438443993462,0.0280895348853616,0.855653881285278,0.0,0.0169087982699801,0.0285041298671685,,0.0,0.0348385637623797,0.4879529071929336,0.0762580879878506,NCCCCCCCCCCC(=O)O,3,1.303821922,NCCCCCCCCCCC(=O)O
10421,0.4423129054731345,0.7530064323547107,0.0215245749124091,0.2903578551707999,0.3162115775938173,0.0363584774466237,0.0660914377381789,0.0176135546182394,0.3417925606114266,0.4498458484419976,9.134120781371808e-05,1.0,0.7545270865128632,0.3593440470354228,0.3796616975373225,0.9593503489957848,0.015914996295097,0.5443227534882913,0.0195291032847829,0.0,0.8556856164996471,0.0,0.028167333861493,0.0213118718430335,0.0345428495674741,0.0,0.2040106073268447,0.4879127339779749,0.0,O=C/C(Cl)=C(/Cl)C(=O)O,1,3.227791612,O=CC(Cl)=C(Cl)C(=O)O
933,0.4422697863608744,0.7265326448699584,0.0104119242265286,0.2899757010479804,0.3850492047318057,0.0235816948864559,0.0109032426528162,0.0060968568336358,0.3490547466561389,0.3929849735260119,0.0302735197050079,1.0,0.5055086404785324,0.357275066242808,0.1794735031880835,0.9501811516952144,0.0,0.4158201636788634,0.0094466694204486,0.0,0.8565199204204288,0.0063445084526332,0.0123502395807784,0.0731320031559951,0.0190096627068851,0.0069812980203296,0.0348392751447361,0.487954352038324,0.0,CC(C)C(=O)OCc1ccccc1,2,1.796138384,CC(C)C(=O)OCc1ccccc1
6443,0.588235805483299,0.7534335700040911,0.0240899463568162,0.2806714966883015,0.5013453351068985,0.0363584774466237,0.0109229109921529,0.0171676468054573,0.3489249381300929,0.4014535770115617,0.038731355634728,1.0,0.5872777211369449,0.3574360927412517,0.2158566607017872,0.950970753955364,0.0058740282821991,0.5285615101851795,0.021856647689517,0.0,0.855838426320798,0.0618887595402256,0.032933218518263,0.2578282748473722,0.0766282215307627,0.0288835038977482,0.0348171809217389,0.4879708987326779,0.1185490448405047,CCCCC1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O,1,2.993858172,CCCCC1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O
1208,0.574521398097507,0.935212018450288,0.0270432906431243,0.1201964299144147,0.5236407487342852,0.0588828911346929,0.1355421615158908,0.0531493845932412,0.3488763462139321,0.4746599152024012,0.0873032744878083,1.0,0.6215303599189835,0.3572206560628434,0.1720155335261967,0.85218509893011,0.006048062309157,0.3877774234644102,0.0336236777356728,0.1914065738597949,0.8569451202120215,0.0514704013165773,0.0523837437136719,0.1282423288387149,0.0542657589332198,0.029405360275171,0.1745026621165742,0.4878631310224555,0.095473389152617,CCOC(=O)CCN(SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2)C(C)C,1,3.423019548,CCOC(=O)CCN(SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2)C(C)C
10205,0.5884690175303569,0.7303572673517627,0.0434569171994694,0.2858053225355781,0.4523507883994239,0.0349714871712776,0.0089394753822311,0.0305251959663848,0.3472575937133834,0.5108352878782285,0.0205244918101572,1.0,0.6844070960202073,0.3591258999387188,0.1849508010839862,0.959298902964954,0.0048868076169572,0.4417339405001055,0.0394281711894541,0.0,0.99520148012758,0.0213732616280705,0.0504360015914432,0.0804254161122104,0.0174582062349805,0.0079775468517719,0.0349620024918191,0.4852845189232814,0.2625900087635145,CC(C)CNCC(=O)NN=Cc1ccc([N+](=O)[O-])o1,1,2.930266412,CC(C)CNCC(=O)NN=Cc1ccc([N+](=O)[O-])o1
12206,0.4416393126486351,0.754989039082086,0.0119598566875828,0.3243032410296466,0.390760311722752,0.0109284999221816,0.0116087115286797,6.257541731269304e-05,0.349087707904936,0.4187004272956118,0.0197823962175663,1.0,0.5213090162080205,0.3566428047781881,0.2354087453455588,0.9468371962254966,0.0,0.3669366449023804,0.0108510982202187,0.0546284171973279,0.8558959794644107,0.0246544855634867,0.012728883472906,0.1340696062204998,0.0512502846513989,0.0092523472917661,0.0348163676647648,0.4879681856834279,0.0,CCc1cc(=O)c2ccccc2o1,2,2.094917622,CCc1cc(=O)c2ccccc2o1
77,0.5753872284246266,0.93610986377951,0.0012826857222035,0.2678280234664772,0.2713724998723041,0.0,0.0659562327850634,0.0096426856206206,0.3522656307922158,0.2310696148107973,0.0389142321660431,1.0,0.6203426294831259,0.3610567806523339,0.1651324633899515,0.9688165357399502,0.0,0.6496235128205594,0.001163772202367,0.0242314524902392,0.7126672709750299,0.0,0.0174954670853548,,,0.0,0.2040158135470898,0.5356107002258348,0.1731703957510053,CC(C)(C)N(Cl)Cl,2,2.260282427,CC(C)(C)N(Cl)Cl
13164,0.4422704754917981,0.7078547027603395,0.0104119242265286,0.298613313061597,0.4382625248687823,0.0235816948864559,0.0082706235664224,0.0127756549743119,0.3417151132172725,0.4122226939208601,0.1145271933033751,1.0,0.4454680994001113,0.3596653323915348,0.1128000238114136,0.9617403259491316,0.0,0.4139772921986951,0.0094466694204486,0.0265811120099755,0.8565199139361415,0.0,0.012259687978126,0.0296088312927467,,0.0,0.0348392981245346,0.4879542785616639,0.0,C=CC(=O)OCCCCCCCCCCCCC,3,0.81,C=CC(=O)OCCCCCCCCCCCCC
2341,0.5736086611218909,0.7270192478068899,0.0410538609236128,0.2841339245609906,0.511539312028687,0.0608547613685726,0.007416723049157,0.0345344486805044,0.3468396149331495,0.4224147114968382,0.1708148524935845,1.0,0.5251920544572557,0.3609189987278909,0.1239772366493734,0.96800472747181,0.0178471370204482,0.5503464096324725,0.0372478942547726,0.0561790697707233,0.8560045710716229,0.0,0.0350891620337663,0.1133944662078345,0.0326348087563877,0.0,0.0348625715454942,0.4878636937255469,0.046351411081374,CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O,2,2.28504508,CCCCCCCCCCCCCCCC(=O)NC(CCC(=O)O)C(=O)O
6667,0.5736086460492846,0.7130432557515709,0.0195292860112037,0.3559390049825027,0.3717943699004467,0.0244962839219488,0.0106973887342919,0.0111961671869409,0.3417161293397165,0.3606691968900815,9.134120781371808e-05,1.0,0.6156990018455409,0.3574361628069947,0.226284880886238,0.9509707562514754,0.0,0.5579578986759385,0.0177187909699897,0.024880933399369,0.8556434320443268,0.0125062767852494,0.0182174748120917,0.0953070480613632,0.0140064392381388,0.0060459814369954,0.0348063873307309,0.4880122883597885,0.1038648701567002,C=CC(=O)Nc1ccc(O)cc1,2,2.244173334,C=CC(=O)Nc1ccc(O)cc1
544,0.5741429362196253,0.750315727123856,0.0049367564678635,0.269996102537088,0.4934099734784862,0.011719501361781,0.1358645796183557,0.012417849357084,0.3491209546483086,0.3761772924998777,0.056196123866708,1.0,0.5450046235064,0.3569974526190929,0.2218478874586004,0.8453245684477494,0.0,0.4386975589201097,0.0160054596720604,0.055712786337184,0.8539596858978408,0.0892277115784383,0.0197026890299738,0.2798802296037258,0.1125504655122825,0.0789493677718655,0.1745121605648124,0.4882402479210037,0.0577894825485737,Cc1cccc(N(C)C(=S)Oc2ccc3c(c2)C2CCC3C2)c1,2,2.25454942,Cc1cccc(N(C)C(=S)Oc2ccc3c(c2)C2CCC3C2)c1
4372,0.4426049111325125,0.9379582276766446,0.0208238484530572,0.255801944762396,0.3928518165313874,0.0471633897729119,0.0079215248192807,0.0244719548651831,0.3489076546434583,0.4448541090995756,0.0574873158318387,1.0,0.5696776409951955,0.3601486799642991,0.1829608064132074,0.9640425373223876,0.0172249343843868,0.4125722644914747,0.0188933388408972,0.0561790697707233,0.8568797858178904,0.0786961061001254,0.0249174148786903,0.0554854058182344,0.0338713682756883,0.0474371646430513,0.0348577973799813,0.4878636567622761,0.0,CC1CC2(CC(C)OC2=O)C(=O)O1,2,1.663208414,CC1CC2(CC(C)OC2=O)C(=O)O1
8286,0.1777595121110402,0.2583546176404503,0.0,0.2311687604426094,0.0,0.0,0.2091792893363425,0.0059590731378248,0.317743662977508,0.1354508877784188,9.134120781371808e-05,1.0,0.5342357653820416,0.3674538709928883,0.1984532502579571,0.996560687149432,0.0,0.7784636396782113,0.0,0.0,0.1443599952259556,0.0,0.0049839481641874,,,0.0,0.5908965407320436,0.8020552201134268,0.0,CBr,1,2.9055626460000004,CBr
7776,0.34501222385825,0.7107579390525977,0.0,0.2895920795737031,0.2393144360165433,0.0,0.0661310023886911,0.0060065829364983,0.352411575021067,0.309618449569403,9.134120781371808e-05,1.0,0.6176325084941635,0.3599900077917532,0.3612174908061487,0.9625437484286866,0.0,0.6862891752494347,0.0,0.0462301942261869,0.5750287617677706,0.0,0.0167948324607754,0.0258174941318504,,0.0,0.2040193891120416,0.7899294400415948,0.0,Cl/C=C(\Cl)CCl,2,2.373,ClC=C(Cl)CCl
7471,0.9956564772899104,0.7168097870052966,0.0302737583879332,0.1184582889767113,0.4891398156443842,0.0344440473825803,0.1356453309580753,0.0276998442652348,0.3491012340585435,0.3853475905505041,0.0279407320719979,1.0,0.7405461583198125,0.3574540295610286,0.2443094846708801,0.849359425775294,0.0,0.4313966055991844,0.0365546595786713,0.051526116744187,0.9951928125938608,0.0228668157037336,0.0518331778223865,0.1465372045870369,0.0432930187147654,0.0096735702991928,0.1745017000043965,0.4132595289860503,0.2171051595334893,CC(C)=NNC(=O)CSc1cc(Oc2ccc(F)cc2)ncn1,1,2.944451502,CC(C)=NNC(=O)CSc1cc(Oc2ccc(F)cc2)ncn1
12468,0.9956565715679464,0.9598817009421337,0.0547120885211504,0.0333522912962963,0.5528723448777747,0.1022948260224764,0.135861420499827,0.0594326125235496,0.3455651072364475,0.5132329874114979,0.0942755021861531,1.0,0.6310690281258683,0.3575771929230975,0.191586201220758,0.8474994763752611,0.0682368882890207,0.5323987197574314,0.0526499164885687,0.0732679372434588,0.995193056812565,0.110804599925244,0.0596752458551038,0.2258407484488249,0.0848822163607526,0.0747678556158967,0.1745527749492589,0.4132593746191783,0.0,CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COS(=O)(=O)O,3,1.799369042,CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COS(=O)(=O)O
9346,0.5815759610880586,0.9376500248098324,0.024386864348067,0.0202686614331797,0.4648226550428599,0.0345652543005936,0.1429422844339076,0.0117768494043459,0.3472861563769868,0.430165411426715,9.134120781371808e-05,0.8851151677583575,0.741307255582955,0.3574391950412436,0.271346603649099,0.826491406146325,0.0113303481514816,0.4229687596497045,0.0371760564645031,0.082234757655243,0.9952013786219251,0.0157544502136308,0.0446040322928391,0.1078775849741961,0.009937452469845,0.0130272794573251,0.1748346564164535,0.485286360705778,0.0630176990297477,CP(=S)(Oc1ccccc1)Oc1ccc([N+](=O)[O-])cc1,0,4.587266062,CP(=S)(Oc1ccccc1)Oc1ccc([N+](=O)[O-])cc1
4848,0.6153189201920555,0.7491689220552644,0.0532987588827965,0.2682603024252876,0.4577238666233002,0.0243535917590549,0.00857816882793,0.0338365425656301,0.3413531020357219,0.526399269208868,0.0468943980007062,1.0,0.7124476660830471,0.3592926489951118,0.1976251542330199,0.960107454582376,0.0294030837883992,0.5000285793804651,0.0483576085199618,0.0795379690333354,0.855900213608023,0.0450931211765536,0.0568516067672886,0.0914821786093379,0.0752348684251875,0.0228780871456584,0.0348211988947334,0.4879707578723715,0.3220133483762438,Cc1cn(C2CC(N=[N+]=N)C(CO)O2)c(=O)[nH]c1=O,2,1.939430218,Cc1cn(C2CC(N=[N+]=N)C(CO)O2)c(=O)[nH]c1=O
10250,0.5756097003980385,0.93773198701557,0.0362833785308497,0.256498020723566,0.4930370796042603,0.0363584774466237,0.0116714188916036,0.0337670353498531,0.3472493917620867,0.4328787253869251,0.0389142321660431,1.0,0.627326958981426,0.3565887628163179,0.2279895676244147,0.9469766158799264,0.01142290383536,0.5283911551802617,0.032919667391031,0.0235634225427433,0.8558317578100094,0.0634860039204611,0.0377705808450609,0.1429583863175035,0.1414157866909315,0.0246798945751403,0.0348431685467906,0.4879123162284088,0.1675801776741141,CC(C)C1(C)N=C(c2nc3ccccc3cc2C(=O)O)NC1=O,2,1.883321906,CC(C)C1(C)N=C(c2nc3ccccc3cc2C(=O)O)NC1=O
1148,0.5756851924723809,0.7624684024442202,0.0209426156495575,0.2184431674664224,0.4548346155901056,0.0244962839219488,0.4201126098787058,0.0368685173572649,0.3472552987034447,0.3951969517358389,0.0190403006249754,1.0,0.7321145487093702,0.3572231519803129,0.3007477155925074,0.865274344474125,0.0059250464290919,0.4744739645380686,0.0190010955263016,0.1366092813144857,0.8556546939095102,0.0176028829360802,0.0422314529958422,0.1219476501470433,0.0962106536458378,0.0039269801364354,0.9999738158332384,0.487952797063122,0.1314261871641167,CN(C)C=Nc1c(I)cc(I)c(CCC(=O)O)c1I,2,2.763834909,CN(C)C=Nc1c(I)cc(I)c(CCC(=O)O)c1I
9839,0.4422701613101885,0.7547551804523887,0.0104119242265286,0.2960150864296878,0.3618321207696848,0.0235816948864559,0.0660272388562479,0.0060968568336358,0.3491623866333141,0.4239421710493296,0.0098403691026644,1.0,0.6427417031325725,0.3570708671359185,0.3172820139495196,0.9490308726877192,0.0,0.4204862567916645,0.0094466694204486,0.0463115495032625,0.8565240941110811,0.0405512131570778,0.0184417229109182,0.1017606829483459,0.0575264994862477,0.0169038055841999,0.204001782705657,0.4879543852838814,0.0,O=C1OCc2c(Cl)cccc21,2,2.226803473,O=C1OCc2c(Cl)cccc21
6607,0.4410607628956158,0.9378633834563668,0.0109622122369801,0.0212428082597658,0.3906070339144221,0.0335766908642588,0.142906567098714,0.0072497633910528,0.3514969230555253,0.4692319830127299,0.0098403691026644,0.8859553892849579,0.7230967389215133,0.3572621448747338,0.2565104734141959,0.8269887223432412,0.006668792743928,0.4479832979194779,0.0249959591242973,0.1070945133182993,0.854116167835943,0.0265298193667373,0.0330880683999417,0.0732731466857112,0.0145070877644708,0.0146495638513971,0.1748346598931908,0.4882559628068618,0.0,COP1(=S)OCc2ccccc2O1,1,3.3262515,COP1(=S)OCc2ccccc2O1
1975,0.5911445510907332,0.7071315042524032,0.0233456719254141,0.3183660354824578,0.3513289430693485,0.0235816948864559,0.0052737150300119,0.0245803698736963,0.3418185868386825,0.3978688608652845,0.029998971518738,1.0,0.6566613506635162,0.362476061330667,0.1409961280570922,0.9756932803743822,0.0059250464290919,0.4346812754179286,0.021181372460983,0.0589213878231765,0.8586317911419181,0.0,0.0310645691564489,0.0113236216196605,,0.0,0.0349031659913833,0.4858755765623083,0.2272320809840696,CCCN(COC(C)=O)N=O,2,2.20458931,CCCN(COC(C)=O)N=O
508,0.5732474742818943,0.9409826227696144,0.0318256497555375,0.0322162586326776,0.3570856179477237,0.0320905086442613,0.1359165614600498,0.013174307200049,0.3457896678602566,0.4492867319981506,0.0073150520623366,1.0,0.7608014670156391,0.3574441219280047,0.2428885339224454,0.8461938382738815,0.0100431069485116,0.5660767119487419,0.0318852032111491,0.024880933399369,0.8550246130226443,0.0109890109890109,0.0297010186014334,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.1745516880596256,0.4879634648047235,0.0997565770582347,Nc1ccc(S(=O)(=O)O)cc1,3,1.238486908,Nc1ccc(S(=O)(=O)O)cc1
308,0.4394216482600022,0.7263624478322267,0.008008867950672,0.2627401701284018,0.3275957184952852,0.0126340903972739,0.0085929924852932,0.0119034857091006,0.352727558526228,0.2508959512199693,0.0379892600421372,1.0,0.4530308393938337,0.3604633788549548,0.123884987421362,0.9657620708506136,0.0,0.6943069203549194,0.0072663924857671,0.0289035036829259,0.7110144703120996,0.0567377275546024,0.0057661484271332,0.1267497714227827,0.0274166778706938,0.0921857918858764,0.0347353016193727,0.4883122888795359,0.0,OCC1CC2CCC1C2,2,1.896935931,OCC1CC2CCC1C2
6292,0.4422687093864406,0.7078127092388229,0.0104119242265286,0.2711867847225206,0.2677615743295912,0.0235816948864559,0.1355727983312217,0.0185911286241662,0.3490301966068271,0.4041343692099047,0.0103079165089854,1.0,0.6391669325069643,0.363735166747159,0.1646243881789561,0.850784816380575,0.0,0.4107533587468336,0.0233832007327454,0.0,0.8565169912343941,0.0,0.0175759257676308,0.0182557251738753,,0.0,0.174498261396585,0.4879544472182319,0.0,CCOC(=O)CS,1,2.8293869010000003,CCOC(=O)CS
7570,0.4399849394357251,0.9372723913613802,0.011662938696332,0.2565233587536337,0.444715823820033,0.0243535917590549,0.0111346322906615,0.0185822838497767,0.352424130896389,0.3359558445317068,0.0686389859456524,1.0,0.4605656471975659,0.3571308469742349,0.135977674995851,0.9494516539962392,0.0,0.3827109619153305,0.0105817065067078,0.0,0.8535991228735977,0.0088432731222457,0.0123331854635847,0.086792878520181,0.0048356959214902,0.0060459814369954,0.034757220365004,0.4882128614329879,0.0,CC(C)(C)CC(C)(C)c1ccc(OCCO)cc1,2,2.143330599,CC(C)(C)CC(C)(C)c1ccc(OCCO)cc1
8735,0.4413978827883424,0.7349702153236247,0.0067578534808685,0.2667303959231231,0.3574748821040364,0.0118621935246749,0.0082407140244437,0.0059087712177403,0.3491260868009911,0.2962901246078347,0.0591645062370716,1.0,0.4381044047802315,0.3598707741813881,0.1178610781917557,0.9627432075757624,0.0,0.5206625106535845,0.0061313553995079,0.0539789362881981,0.8556384540242005,0.0154168328399009,0.0058443539862413,0.0881771096099518,0.0456588129002588,0.0128254634190825,0.0348050360565885,0.4880212008208487,0.0,CC1CCC(C(C)C)C(=O)C1,2,2.0220996490000003,CC1CCC(C(C)C)C(=O)C1
11352,0.5756386296358207,0.7291740297858295,0.014184762168689,0.3005778028740885,0.4997989878532813,0.0126340903972739,0.0089589932509699,0.0426038609252951,0.3524255218563514,0.2854284358132539,0.1429506324291177,1.0,0.4643805335682019,0.3591371975069827,0.1118655413305724,0.9592939983665107,0.0,0.4787332077121341,0.0128697401267936,0.085352973795941,0.7179373332230622,0.0155408083777263,0.0197469819487763,0.0475195747163472,,0.015390556102899,0.0347353463420284,0.4883120626002932,0.105640801869,CCCCCCCCC=CCCCCCCCC1=NCCN1CCO,2,2.509371025,CCCCCCCCC=CCCCCCCCC1=NCCN1CCO
1748,0.4435833605742172,0.9378661030167538,0.022922068924563,0.0212422231535308,0.4742904047224527,0.0445051907864404,0.1429066958633359,0.0134201716986649,0.3489974898022709,0.4702898467355355,0.0307410671113289,0.8705822149923002,0.6667857831775953,0.3565319165145744,0.2236541329512364,0.8269888108361209,0.012252668676472,0.4061256720383881,0.035847057344516,0.128293314490083,0.8580588061730492,0.0285878932900049,0.0457088130905324,0.1296720930036152,0.0668855020008918,0.0084423393700178,0.1748346650065294,0.4877542749338419,0.0,CCOP(=S)(OCC)Oc1ccc2c(C)cc(=O)oc2c1,0,4.348987941,CCOP(=S)(OCC)Oc1ccc2c(C)cc(=O)oc2c1
13059,0.4424705029117513,0.9680763370202896,0.0448504523050733,0.2299772678390414,0.5347898495131844,0.0850656609647336,0.0096661320002499,0.0629266694338793,0.3417960630172345,0.3976747558399912,0.1416295391763734,1.0,0.5309329325057489,0.3587933985893735,0.1541330944632796,0.9574777327143128,0.0631438176904426,0.418860164598795,0.0406925162981986,0.1079578725763962,0.8566374464328516,0.0518977160471175,0.0425952742522458,0.0825935721283044,0.0793484287903607,0.0182319258071759,0.0348557164810502,0.4879029198240335,0.0,C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(C)=O)[C@@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@@]12C,2,2.206780387,C=CC1(C)CC(=O)C2(O)C(C)(O1)C(OC(C)=O)C(O)C1C(C)(C)CCC(O)C12C
9561,0.5760611634323565,0.711697344079548,0.0133098438211365,0.3181580876250924,0.3705206325033745,0.0119687072536806,0.0114829939669548,0.0262556130007581,0.3252550197203647,0.3794082405212707,0.0095658209163945,1.0,0.5924837651085177,0.3565896294483323,0.1819833419318994,0.9468229984734154,0.0,0.4760438731332608,0.0120759325443149,0.0286317194552897,0.8543085569970819,0.0063445084526332,0.0198261035755201,0.0455990966464512,,0.0111071771362334,0.034774518108391,0.487734454999435,0.2083098388896617,C#CCON=CC1=CCCNC1,1,3.312304325,C#CCON=CC1=CCCNC1
6121,0.5732471799308156,0.731162382613042,0.0103010748431283,0.3422272402973362,0.3897503728477042,0.0,0.0116790590421754,6.257541731269304e-05,0.3548197112315843,0.3153122939824068,9.134120781371808e-05,1.0,0.470311365606498,0.3566928825588519,0.2330151450511945,0.9473545347923016,0.0,0.5921183257228095,0.0093460965140712,0.024880933399369,0.5884453920938888,0.0167359490870049,0.0058518597655957,0.1511418179779746,0.0190096627068851,0.0130272794573251,0.0174252618674814,0.5357765294700497,0.084731072333212,Nc1ccc(-c2ccccc2)cc1,2,2.529499651,Nc1ccc(-c2ccccc2)cc1
10404,0.5815811283122223,0.729814206360581,0.0446168768186226,0.2858750973488032,0.4232374629624205,0.0493111680436438,0.0106925282954558,0.0341843872741274,0.3468506824553796,0.4313004032624027,0.0090066018551187,1.0,0.7022260519954895,0.3574276418628246,0.223624203996654,0.9510180393526962,0.0233667940609984,0.5244067684041067,0.0404805948169034,0.0779586980233016,0.9952012189328624,0.0094099417609976,0.0418033760131529,0.1086105064064943,0.0305022958324329,0.0060459814369954,0.0349623918520485,0.485285201641435,0.1579920398999454,O=C(O)[C@H](CO)Nc1ccc([N+](=O)[O-])cc1,3,0.974258319,O=C(O)C(CO)Nc1ccc([N+](=O)[O-])cc1
8962,0.5741453785243669,0.9409459050094096,0.0147983926839406,0.0301514148387926,0.2713724998723041,0.0208265225705754,0.1360344105651807,0.0271728512532467,0.3456848380433169,0.4402367597304233,9.134120781371808e-05,1.0,0.8571803370399891,0.3670905059652834,0.2004839517177798,0.8474618996749804,0.0091683730120302,0.5565846256124571,0.0164364864136779,0.1083965639733039,0.8550209576416893,0.0,0.0297897385605113,,,0.0,0.2040283798931231,0.4879910224569702,0.1731703957510053,CN(C)S(=O)(=O)Cl,2,1.997271471,CN(C)S(=O)(=O)Cl
5182,0.602355589421969,0.744125940782344,0.0097864169916269,0.1203570167282279,0.455234057084002,0.0,0.1355939617004419,6.257541731269304e-05,0.3543453227906288,0.3623801290995935,0.0073150520623366,1.0,0.741442772630172,0.3574434728369998,0.4006210810381775,0.8506993627366536,0.0,0.5573231798946339,0.0179666313464197,0.0956586123382859,0.73964664098893,0.0306118044100921,0.0436541704879258,0.1364953380242116,0.0575876370686853,0.0105804675147421,0.2040281808770859,0.5251359156824111,0.1337135277230018,Clc1ccc(S/N=N/c2cc(Cl)c(Cl)cc2Cl)cc1,2,1.945,Clc1ccc(SN=Nc2cc(Cl)c(Cl)cc2Cl)cc1
3671,0.4433929190463332,0.9400646394822884,0.0171697777073972,0.0317073561530575,0.2768765414702917,0.0311759196087684,0.1359086477900313,0.0210662722512296,0.3469219892438555,0.4230875028012693,0.0095658209163945,1.0,0.6920215566217425,0.3627303171875435,0.1904336730021308,0.8463637286614932,0.0100431069485116,0.5407097260029619,0.0185880282322515,0.0,0.8554442644373527,0.0109890109890109,0.0249876812684821,,,0.0314158410914835,0.1745505481832137,0.4879658165897582,0.0,O=S1(=O)CCCO1,1,3.0376576710000003,O=S1(=O)CCCO1
6073,0.5732445556347174,0.7051132433253063,0.0103010748431283,0.2753919495460992,0.3145321247483803,0.0,0.007225911634257,0.006678571760182,0.3524256740174371,0.209647976481093,0.0584224106444807,1.0,0.416060281409977,0.3607632645337935,0.077880862143254,0.9672736482951312,0.0,0.7208711812251556,0.0093460965140712,0.0,0.4312673042686047,0.0,0.0056884112791859,0.0451049125951579,,0.0,0.0174246642503336,0.5357766579463471,0.1189708664184714,CCCCC(CC)CN,1,2.528221697,CCCCC(CC)CN
8385,0.4422713962694435,0.745733010102247,0.0104119242265286,0.333675186823901,0.3993603172484958,0.0235816948864559,0.0111936256123013,0.0060968568336358,0.349119406419371,0.4224143371164551,0.0307410671113289,1.0,0.5049650571239144,0.357026229726553,0.1933714693909945,0.948940992208108,0.0,0.4422812855029948,0.0094466694204486,0.0,0.8565539173465648,0.0115556796277628,0.0124029241266815,0.0970734015958137,0.0391923478606474,0.0060459814369954,0.0348393017656718,0.4879543381598467,0.0,CC(C)=COC(=O)c1ccccc1C,2,1.774156425,CC(C)=COC(=O)c1ccccc1C
4446,0.5734313399956512,0.9414304839195532,0.063651299511075,0.0320140081666847,0.4669301318127329,0.0641810172885227,0.1359579096014761,0.0262860389827854,0.3449566724165113,0.462929325193814,0.0145387629168595,1.0,0.795711096954844,0.3559482078626799,0.2725123554779476,0.84609226217906,0.0354498043123725,0.5618104041737498,0.0637704064222983,0.0471268450854866,0.8553382021498378,0.0257655719803016,0.0597491981497604,0.1296823450316441,0.1174785285572153,0.0091629536516826,0.1745610715077604,0.4878236837945915,0.110755743047523,Nc1cc2c(S(=O)(=O)O)cccc2c(S(=O)(=O)O)c1N,3,1.502836871,Nc1cc2c(S(=O)(=O)O)cccc2c(S(=O)(=O)O)c1N
3370,0.4394214857568972,0.7051010685137383,0.008008867950672,0.2761589482311558,0.2688426195880703,0.0126340903972739,0.0070438973740429,0.0119034857091006,0.3524658694710766,0.2386229578696719,0.0394734512273189,1.0,0.4346989114008482,0.3608880514828911,0.0815295998548637,0.9678279026957942,0.0,0.6952957359283556,0.0072663924857671,0.0289035036829259,0.711014250445973,0.0,0.0056454025516073,0.0387262411977756,,0.0,0.0347352965206913,0.4883123053114095,0.0,CCC(CC)CO,2,1.742181419,CCC(CC)CO
5924,0.44227027029959,0.7069581746031762,0.0104119242265286,0.3062823394676719,0.3126549543831511,0.0235816948864559,0.0062865361609313,0.0127756549743119,0.3473372024412642,0.3913752252393441,0.0489479309358998,1.0,0.4928210976876827,0.3615901848405553,0.1117964503739083,0.9712715014948152,0.0,0.4099133522125796,0.0094466694204486,0.0302896683678868,0.8565168841566058,0.0,0.012026466915699,0.0156008683182751,,0.0,0.0348392708847849,0.4879543920348898,0.0,CCCCCOC(C)=O,3,1.114524192,CCCCCOC(C)=O
1484,0.5961291930934502,0.7865338449096305,0.020364615293256,0.2988253290466164,0.5744392462062298,0.0,0.0143254117310327,0.0097813047638277,0.3488590538604496,0.4355411604668878,9.134120781371808e-05,1.0,0.5108639370960241,0.3546467936989356,0.3445599262008161,0.9373373796761918,0.0,0.4677975382279928,0.0184766796573337,0.21207080288469,0.8558504070228056,0.1267181412979087,0.027005922613398,0.67717124219471,0.5681409452590701,0.0464217425443031,0.0348150679879602,0.4879712213518868,0.0804070560180751,O=c1c2ccccc2c2ccc3c4c(ccc1c24)c1ccc2c(=O)c4ccccc4c4nn3c1c24,3,1.649743991,O=c1c2ccccc2c2ccc3c4c(ccc1c24)c1ccc2c(=O)c4ccccc4c4nn3c1c24
5304,0.5752119085357619,0.761291055242645,0.0204042043587561,0.1126174675923979,0.4761510637153078,0.0235816948864559,0.1358738564940717,0.0411769224936426,0.3488483521666837,0.4315442067619247,0.0481957126545729,1.0,0.6566033045303438,0.3574117831696439,0.2117566005442024,0.8449735561380513,0.0,0.4910900049992436,0.0286560945385319,0.0572634389105794,0.8558667839417555,0.0595661356515572,0.0399691535125884,0.1579333232285968,0.0616465947945753,0.0464970320017526,0.174512555689177,0.4879703604612267,0.1322050073859589,CC1CN(C(=O)Cn2c(=O)sc3ccccc32)CC(C)O1,2,2.282,CC1CN(C(=O)Cn2c(=O)sc3ccccc32)CC(C)O1
3545,0.4422698108776652,0.7094691497793058,0.0104119242265286,0.2807235214690089,0.3212347632695518,0.0235816948864559,0.0067223764798566,0.0122672651412479,0.3491410423817498,0.3918458085034655,0.0572127676455688,1.0,0.511553798562162,0.3612477636470039,0.1359822208111756,0.9695549907686996,0.0,0.412122180741346,0.0094466694204486,0.0280895348853616,0.8565462242858015,0.0125062767852494,0.0124154867387291,0.0583700646296709,0.0072535438822354,0.0143049456707405,0.0348392665708417,0.4879544238309664,0.0,CCCC1CCC(=O)O1,3,1.232728509,CCCC1CCC(=O)O1
967,0.5761344343709702,0.7673884536233359,0.0138126249529879,0.3242835034508898,0.4596319432046319,0.0,0.0114178293474611,0.0097176174564247,0.3491194474324836,0.4272747978455169,0.0205244918101572,1.0,0.5569160961086472,0.3568728801160817,0.2443517523035739,0.9483070899162472,0.0,0.4833923314294124,0.0125321025125267,0.0,0.8556885142005394,0.0368830730177017,0.0202118010090134,0.1861219184738553,0.0962106536458378,0.0148126545206389,0.0348054139871566,0.4880198744858596,0.1410214901248632,Cc1ccccc1-n1c(C)nc2ccccc2c1=O,1,3.131290856,Cc1ccccc1-n1c(C)nc2ccccc2c1=O
6414,0.6008754772309317,0.7295831662077967,0.0327718284209901,0.3174737969173838,0.4371099110398825,0.0583447743703362,0.0054717381767784,0.0448192733410219,0.349145318203918,0.4954559135840292,0.0103079165089854,1.0,0.7007726277260938,0.3621109328736432,0.181301716214036,0.9740116321744078,0.006048062309157,0.3160707842572782,0.0297336613925755,0.0,0.858236037772981,0.0220989586662641,0.0539274587260919,0.0386961584659416,0.0072535438822354,0.0148412524714125,0.0348665560573238,0.4868694769052494,0.3132710072812373,CCOC(=O)[N-]c1c[n+](N2CCOCC2)no1,2,2.363047595,CCOC(=O)[N-]c1c[n+](N2CCOCC2)no1
3327,0.4426070809226397,0.9679598927235388,0.0208238484530572,0.2260867777466177,0.5212403318479232,0.0471633897729119,0.0663742931662054,0.0397237130848891,0.3488880325319953,0.4280553082006086,0.0792011795304922,1.0,0.6768081793006374,0.3588652027088725,0.2538055283009624,0.9571786576777404,0.0375754406736869,0.4098938975791323,0.0188933388408972,0.0,0.8568363426581665,0.178491473335465,0.0601303964021337,0.0950244559543099,0.1042513645624048,0.1179339973395064,0.204047357410198,0.4878635251239901,0.0,CCCCOC(=O)C1C(C(=O)OCCCC)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl,3,1.699890601,CCCCOC(=O)C1C(C(=O)OCCCC)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl
10425,0.5736913756385367,0.7354907140865282,0.0127714325303351,0.2726121399281996,0.3722492970470132,0.0126340903972739,0.0109491836734504,0.0184566802541632,0.3525961866782907,0.306831017529911,0.0282301094585504,1.0,0.5276495012900688,0.3572431928162357,0.1547071857554833,0.9500233823556806,0.0060587090966886,0.6102975755494686,0.0115874355704818,0.0264315859727644,0.7113074812728668,0.0051802694592421,0.0119527719335657,0.0759714242132235,0.0345428495674741,0.0069812980203296,0.0347353416014915,0.4883122150218361,0.0959720035674917,CN[C@@H](C)[C@@H](O)c1ccccc1,2,2.398560738,CNC(C)C(O)c1ccccc1
13084,0.5741223948789751,0.7420148751008354,0.0379817494408044,0.2803334837498444,0.5541423563069487,0.0599401723330797,0.0114419944441541,0.0598355894780797,0.3472003575026714,0.4237648575498062,0.0851681925863959,1.0,0.5733302116587662,0.3570805523407575,0.1900510724294359,0.9492349294432546,0.0238441811827125,0.4114383427346384,0.0344605879923133,0.0264315859727644,0.8566583621101731,0.0425743847293718,0.0435759928179168,0.345761597343396,0.1294821028042998,0.0381900193934005,0.0348633865806517,0.4878636102589498,0.0804531789552683,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N(CC(=O)O)C1Cc2ccccc2C1,3,1.7386874819999998,CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N(CC(=O)O)C1Cc2ccccc2C1
7332,0.5765500604534595,0.9364605993261492,0.0246283576476177,0.0948151993645637,0.4706048480837081,0.0356930943030305,0.1390480897129574,0.0505690063429008,0.3488911322163725,0.4921217103615586,0.0651835051695329,1.0,0.7139957427097068,0.3611224164738052,0.1895428633791798,0.8356139302540565,0.0107598884059099,0.5270465012114425,0.0496075860706524,0.1304653287627848,0.8569025825388099,0.0557994787750089,0.0584410990706779,,0.0140064392381388,0.0574534833560099,0.1753681855705717,0.487665361419211,0.1848301473070422,CN(SSC(C)(C)C)C(=O)ON=C1SC(C)(C)C(=O)N1C,1,3.0702776160000003,CN(SSC(C)(C)C)C(=O)ON=C1SC(C)(C)C(=O)N1C
4052,0.575262344105018,0.7471207466002115,0.0196916011797541,0.2780873178925722,0.4404002104844314,0.0237243870493498,0.0077049217561115,0.0289655273517371,0.3489165576386716,0.4187505008791129,0.0848024395237658,1.0,0.5829713623563751,0.3607863509782086,0.1737063372376491,0.9674165199290808,0.0,0.5332616672027781,0.0178660584400423,0.0514188204049852,0.855852203000808,0.0389922385980589,0.0261120213436854,0.1622158508211809,0.071686106072974,0.0463976767637486,0.0348150418365016,0.487971304039715,0.1572824419294967,O=C1N=C2CCCC2C(=O)N1C1CCCCC1,3,1.369727008,O=C1N=C2CCCC2C(=O)N1C1CCCCC1
4878,0.5735999472251805,0.9349737591294895,0.0164255032759951,0.2695868652936225,0.4428574368929516,0.0243535917590549,0.0112415692109957,0.0302891070363233,0.353034276230073,0.3387660949899165,0.0683543150706465,1.0,0.5131996515597385,0.3569784708618063,0.1369585026127949,0.9487009565825668,0.0060587090966886,0.3832567358919264,0.0149027495914225,0.0528631719455289,0.8536011222473019,0.0161929921688284,0.0189818036744102,0.1007421494859824,0.0391923478606474,0.0052359735152472,0.0347572364047729,0.4882128409119156,0.0673162365434332,Cc1cccc(OCC(O)CNC(C)(C)C)c1C,2,2.6406456,Cc1cccc(OCC(O)CNC(C)(C)C)c1C
2375,0.4403917821605436,0.705271206245256,0.0189710801876521,0.2879081329015852,0.4292427255816438,0.047792594482617,0.0060069364127118,0.0504511050539652,0.3524253761046638,0.2982441989604908,0.086927398736442,1.0,0.4885905687262978,0.361908961124527,0.1016448924517817,0.9728126018787276,0.0,0.4944170295553247,0.0172123345485892,0.0289035036829259,0.8536936415007251,0.0,0.0252649235371194,0.0654034152359279,0.011514283189158,0.0,0.034778940417808,0.4881885243778239,0.0,CCCCOC(C)COC(C)COC(C)CO,2,2.094056901,CCCCOC(C)COC(C)COC(C)CO
2284,0.5799017448224897,0.7107033488264283,0.0215166570993091,0.3452420557679049,0.3385720945021622,0.0,0.0092891950482071,0.0118420849060632,0.3417851626158448,0.3378186660453959,9.134120781371808e-05,1.0,0.6778352537054728,0.3586462211293861,0.2179518565899255,0.9571883638578644,0.0,0.5389769662075126,0.0195219195057559,0.0791003040364345,0.8585558970510437,0.0063445084526332,0.0251107062924317,0.0425829846791367,,0.0054076901935295,0.034899762183269,0.4858983958907249,0.3655969341558774,O=NCNc1ccncc1,1,2.8361404830000003,O=NCNc1ccncc1
1152,0.5959607756553205,0.9579148351982792,0.0201666699657554,0.2441555489740638,0.4850569038126868,0.0126340903972739,0.0660274493249167,0.0258118810843858,0.3541068254508169,0.3473556066229838,0.0573956441768839,1.0,0.6104752339274873,0.357005048046534,0.2087892841079602,0.948772057668574,0.0055595223406923,0.5024195382333776,0.0182970851816597,0.0219728006738215,0.7337534286718059,0.0712960404797743,0.0322816733238112,0.1364106417266354,0.0140064392381388,0.0613981844960596,0.2040017869080583,0.4883120591333794,0.1754509204328912,CC1(C)CCC(=Cc2ccc(Cl)cc2)C1(O)Cn1cncn1,2,1.958113179,CC1(C)CCC(=Cc2ccc(Cl)cc2)C1(O)Cn1cncn1
12217,0.5741332774623407,0.9363793984943192,0.0379817494408044,0.1159547049427681,0.5131451017264647,0.0599401723330797,0.1356454827651635,0.0572802464462035,0.3471997420696891,0.4287432821322219,0.0635058479857055,1.0,0.721573407114583,0.3572159726353746,0.2331541524459612,0.8493476742278895,0.028494342345041,0.391217769056239,0.043548068461414,0.0427398707829091,0.856046578140078,0.146490390338732,0.0566762475910566,0.1135735933075966,0.1267412922527455,0.1410075789281699,0.2040017909621728,0.4878991648666716,0.10257176526506,Cc1cc(OCC(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)ccc1Cl,2,1.998769204,Cc1cc(OCC(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)ccc1Cl
13231,0.4399127675573753,0.7059712010889582,0.00365407074566,0.2788155354851104,0.3397515581940608,0.011719501361781,0.0088443953252878,0.0129117818656008,0.3416237812774887,0.2743643919274972,0.0280472329272353,1.0,0.4579877125762187,0.3592527321059227,0.1424154694817049,0.959832054721154,0.0,0.499073860044935,0.0033153140209407,0.0258894014028364,0.8533582270129526,0.0103605389184842,0.0066695755538966,0.079462659167482,0.0048356959214902,0.0104719470304945,0.0347525660640671,0.4882404471921751,0.0,C=CC1CCC(C=C)OC1,2,1.81,C=CC1CCC(C=C)OC1
9423,0.5741068194441714,0.9365899894577828,0.0438963558265207,0.2635886661012283,0.4633349664946622,0.0597974801701858,0.0109826363134319,0.0373293250455744,0.3468405210353018,0.4233771088510205,0.0279555612722805,1.0,0.6424354412375703,0.3572187466060676,0.1829332215171628,0.9498435891938192,0.0174093012100928,0.3761209218533849,0.0398268709254503,0.0280895348853616,0.855885295822319,0.0126890169052664,0.0415877471360214,0.1074054546896451,0.0415047506247667,0.0052359735152472,0.0348491980466719,0.4879056625262874,0.1137259177594842,COc1ccc(CC(C)(NC(N)=O)C(=O)O)cc1OC,3,1.654755226,COc1ccc(CC(C)(NC(N)=O)C(=O)O)cc1OC
2897,0.9965228236433734,0.936180104158191,0.011651061976682,0.274696990709295,0.4007171922404247,0.044449251013048,0.0660272513885791,0.0062086952830543,0.3413564022190367,0.4681323044850472,0.009205005846731,1.0,0.8246854001908693,0.3572475633067457,0.3573559409476941,0.94994116810862,0.0166381001907826,0.564666202556839,0.0105709308381674,0.0,0.9966165690926094,0.0132021622020601,0.0349358317654081,0.0825005609803619,0.0239506741958061,0.0052359735152472,0.2040017842820858,0.4131886318652964,0.087628458909401,O=C=Nc1ccc(Cl)c(C(F)(F)F)c1,1,2.646531153,O=C=Nc1ccc(Cl)c(C(F)(F)F)c1
7174,0.4423447426435909,0.752439212936056,0.0251786456580692,0.2869253651831255,0.4767353292860727,0.0480779788084048,0.0116549864371173,0.0171051647851753,0.3472604923066897,0.4056425153001836,0.0287893285198262,1.0,0.5426061233686406,0.3568300560870474,0.2525326953386321,0.947951479208246,0.0117990747112911,0.3861891131517321,0.0228444173057236,0.048677497658882,0.8558557491966028,0.0233664215429129,0.0241227319637257,0.2581526937459279,0.1517458810600228,0.0112819549522427,0.034845724400627,0.487909386405711,0.0,CC(C(=O)O)c1ccc2c(c1)C(=O)c1ccccc1CO2,1,3.336759834,CC(C(=O)O)c1ccc2c(c1)C(=O)c1ccccc1CO2
3143,0.573245892523669,0.7264618541729136,0.0250677962746689,0.1180072600089382,0.3658649136885566,0.0244962839219488,0.1356450414060733,0.0289975227942615,0.3472788848965129,0.4155938510520299,0.0294397524574623,1.0,0.6318431710187467,0.358604210263982,0.1511634594750319,0.8493947794554247,0.0119220905913562,0.5843418808382663,0.031831324868447,0.0503346741482759,0.8556554150443081,0.0,0.0234889723470764,0.0464373657779255,0.0140064392381388,0.0,0.1745016933053998,0.4879529303140318,0.0901621720046441,CC(C)=CCSCC(N)C(=O)O,2,1.675044736,CC(C)=CCSCC(N)C(=O)O
1580,0.5759100384253124,0.7376448859304505,0.040764860745462,0.2894117714213974,0.4346581705250197,0.0488498756810038,0.0109414045803515,0.0284702500336723,0.3468278320079832,0.4246227996003002,0.0193148488112453,1.0,0.6692888308714852,0.3572464174928429,0.2198818598082495,0.9500420940367544,0.0238148055259333,0.4285782583822577,0.0369856863202887,0.0546284171973279,0.8565486456834486,0.0051802694592421,0.0357702515574218,0.0950269912791711,0.0628104440521866,0.0069812980203296,0.034842893418237,0.4879324799277548,0.1336142834498206,CC(=O)OC(/C(O)=N/C(=N)O)c1ccccc1,2,2.05111024,CC(=O)OC(C(O)=NC(=N)O)c1ccccc1
9544,0.5911470218259927,0.711631491060945,0.0180367782418496,0.3279263702505616,0.37160280020991,0.0,0.0097390023746902,0.0167802358264008,0.3418410774689865,0.3142407537819798,0.0199652727488814,1.0,0.630833471108872,0.3582760636280024,0.1858173095173185,0.9552673854270554,0.0,0.5366554636265637,0.0163646486234083,0.0828510900923551,0.858600401667844,0.0063445084526332,0.0255968633241497,0.0511884289605477,,0.0054076901935295,0.034900047713839,0.4858769792433602,0.3118920667081163,CCN(Cc1ccncc1)N=O,0,3.615939536,CCN(Cc1ccncc1)N=O
3007,0.5736090091245376,0.7136990486700423,0.0262871394920722,0.3247185351661156,0.3996142506384408,0.0363584774466237,0.0109487609700167,0.017230448603264,0.3468283137327606,0.4014368746449696,0.0197823962175663,1.0,0.6245599134452943,0.3572287978068282,0.2130748392729581,0.9499925160947424,0.0059250464290919,0.5503533738507324,0.0238501463694976,0.0551706017672559,0.8558236137074156,0.0103605389184842,0.0235004835245426,0.1166436971286273,0.024323623532864,0.0060459814369954,0.0348430911268187,0.4879123662125498,0.0882254466885479,CC(=O)Nc1ccc(CC(=O)O)cc1,3,1.285968191,CC(=O)Nc1ccc(CC(=O)O)cc1
6379,0.4414331269179827,0.7718596944056281,0.0104119242265286,0.1124861945284704,0.4693936280402643,0.011719501361781,0.13587424076579,0.0067413735579888,0.3491132207193871,0.4263587309982841,0.0197823962175663,1.0,0.6182882037550533,0.3562410134202105,0.2799752685999611,0.8448393297417421,0.0,0.3817324327297439,0.019590165406512,0.0441244304954768,0.8556826384846478,0.0382527744469647,0.0255941384327227,0.2159434267907821,0.1548092105636334,0.0189108503669172,0.2040017884121465,0.4880101477585941,0.0,CCCOc1ccc(Cl)c2c(=O)c3ccccc3sc12,3,1.688062614,CCCOc1ccc(Cl)c2c(=O)c3ccccc3sc12
3676,0.4415777096723603,0.7623085803316885,0.0135157069617371,0.2771666056683148,0.5512526423278521,0.0237243870493498,0.0116740078327745,0.011754967018168,0.3488993154304515,0.3736671451717856,0.1561355901006529,1.0,0.4357281478914478,0.3567810927472879,0.1477111806140935,0.947671534357462,0.0,0.5279400831818399,0.0122627107990158,0.0974394547137827,0.8558258298411481,0.0251343803171769,0.0118710725857609,0.3421214710370926,0.1321310636546828,0.0094468459953054,0.0348148406273395,0.4879715004923499,0.0,CC(=CCC1=C(C)C(=O)c2ccccc2C1=O)CCCC(C)CCCC(C)CCCC(C)C,3,1.653850876,CC(=CCC1=C(C)C(=O)c2ccccc2C1=O)CCCC(C)CCCC(C)CCCC(C)C
10584,0.4434077870264419,0.9409849191141556,0.0215245749124091,0.0322147062778797,0.477922154038224,0.0320905086442613,0.1359166921970109,0.013174307200049,0.3457780935723579,0.4491671034217295,0.121750904157898,1.0,0.5200961204260092,0.3572444274689904,0.146022822324116,0.8461928872483068,0.0100431069485116,0.565572177659784,0.0225391066970779,0.0,0.8550254686422137,0.0088432731222457,0.0239191381442331,0.0903138284474508,0.0048356959214902,0.0060459814369954,0.1745516932060082,0.4879633443166716,0.0,CCCCCCCCCCCCc1ccc(S(=O)(=O)O)cc1,2,2.701,CCCCCCCCCCCCc1ccc(S(=O)(=O)O)cc1
12935,0.5958001123837133,0.7641181380728197,0.0420198341218155,0.3097765715517034,0.5336504542271998,0.0118621935246749,0.0119544348914677,0.025829243037929,0.3472748963913798,0.4322528675628522,0.038731355634728,1.0,0.6097522079333414,0.3565316423323692,0.2353757877609335,0.946542949957866,0.0058633814946676,0.4914825047094677,0.0381243152960614,0.1016765843802512,0.8558482539749973,0.0492787156696421,0.0451493862309136,0.3483991183210301,0.135836931736086,0.0207641568798228,0.0348151205868533,0.4879702532831859,0.2174134813852406,CCCc1c(Cc2ccc(-c3ccccc3C(N)=O)cc2)c(=O)nc2[nH]ncn12,1,3.111086564,CCCc1c(Cc2ccc(-c3ccccc3C(N)=O)cc2)c(=O)nc2[nH]ncn12
1913,0.5736000252099303,0.9349743884328696,0.0179734357370494,0.2695891841395085,0.4569032396344283,0.0235625903194555,0.0116975936161251,0.0174399005880351,0.3524396406100626,0.3746219049738905,0.0676122194780556,1.0,0.5236167422284076,0.3566267183117166,0.160527153515585,0.9469808319067288,0.0060587090966886,0.3721204840916946,0.0163071783911926,0.0764265944882723,0.8557253186627218,0.0418900404896709,0.0192401961381422,0.1580150419336626,0.0737783374074686,0.0158471241275068,0.0348087315826138,0.48800405133816,0.0639784083814838,CCc1cccc2cc(C(O)CNC(C)(C)C)oc12,2,2.542186166,CCc1cccc2cc(C(O)CNC(C)(C)C)oc12
1586,0.4395137125187567,0.7453800871685471,0.0171381064549971,0.0579475182317167,0.3574748821040364,0.0238980764709598,0.1357081492441632,0.0161508577906926,0.3528866291083238,0.3785376334756186,0.0175316273635084,1.0,0.6127182829892746,0.3572138232575267,0.2123582748441865,0.8483959200052947,0.0110929921398446,0.2668314513964935,0.0155492897038486,0.024338748829441,0.9948838176744892,0.0154168328399009,0.0181603025053984,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.1745091616050539,0.4882778092178373,0.0,Cc1cc(O)ccc1[S+](C)[O-],2,1.686975708,Cc1cc(O)ccc1[S+](C)[O-]
13003,0.5742469250536091,0.9390741675171322,0.0581523783131099,0.2483827296549407,0.5043905741230418,0.0590255832975868,0.0105400007067405,0.061352275467644,0.3471959902280118,0.4634037804295255,0.0365861510445797,1.0,0.6792140446180531,0.3576578540552842,0.2084289569466964,0.9519482110763888,0.0233449944267163,0.4298624537889923,0.0527612650634866,0.134928899648406,0.8566862784976217,0.2040881443850727,0.0561693057173911,0.0889717536435695,0.2352921934011062,0.1392235231994771,0.0348533046815734,0.4878988152952094,0.2019471913728739,CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@@H]1N[C@@H]12,0,4.047056692,COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1CC1NC12
7314,0.5749427755417698,0.7400930955657699,0.0313228686236861,0.2716041616906825,0.4616667953437342,0.0488498756810038,0.066069211006182,0.035169428326203,0.3472765029555243,0.4299038878108008,0.0294397524574623,1.0,0.699378400578737,0.3574575636893236,0.2305446974249654,0.950742015690182,0.0177761076514,0.3932150273798047,0.0284190298306423,0.0219728006738215,0.855670741465172,0.0161929921688284,0.0421817937668918,0.1087021910708601,0.084211589014266,0.0052359735152472,0.2040105785863203,0.4879303485875556,0.0621752322370454,CC(C)C(/N=C(\O)COc1ccc(Cl)cc1Cl)C(=O)O,2,2.630322085,CC(C)C(N=C(O)COc1ccc(Cl)cc1Cl)C(=O)O
6047,0.4423047696409403,0.7078144837297742,0.0104119242265286,0.302996337815849,0.3323938275555202,0.0235816948864559,0.0066981509754406,0.013284044807376,0.3490253980298959,0.3895451277492325,0.0576803150518898,1.0,0.4827784193909291,0.3612516729647531,0.1098317937321032,0.9695792029537312,0.0,0.405475505844883,0.0094466694204486,0.0280895348853616,0.8565142141458831,0.0,0.0118421078538519,0.0247752386431558,,0.0,0.0348405930808563,0.4879505353732842,0.0,CCCCCCC(=O)OC,3,1.283946159,CCCCCCC(=O)OC
1771,0.5755038539462307,0.9351978428084352,0.0133098438211365,0.260152570478445,0.4475084151714826,0.011719501361781,0.0109524418675717,0.0258725069857828,0.3526088869394609,0.3359658251022414,0.0397479994135888,1.0,0.5276914869950755,0.3572462258702987,0.158943953885229,0.9500429538745476,0.0,0.5067934809944274,0.0120759325443149,0.1098562105138165,0.8533600023535194,0.0215322900275122,0.0200612764615861,0.1174414844540879,0.0345428495674741,0.0130649494880503,0.0347525976962094,0.4882402833865146,0.1408927064700065,CCOC(C1=NCC(C)(C)CN1)c1ccccc1,2,2.449551565,CCOC(C1=NCC(C)(C)CN1)c1ccccc1
4240,0.4437616965471089,0.9378670261846374,0.0296799224054316,0.0307399005606106,0.4978031572126411,0.0557996044339642,0.135730563713366,0.0134201716986649,0.348988797144208,0.5705149391652006,0.0496900265284907,0.8293251073164024,0.6577370984975158,0.3565310734374305,0.2137824024633989,0.8698210315602902,0.0133485723954359,0.4081687116561665,0.0304520392952712,0.0501023048547095,0.8581004489032229,0.0295157405124193,0.0519634901481965,0.1228580110560752,0.1035216651109652,0.0080127677993056,0.2040017896367271,0.4877339363192764,0.0,CCCOP(=O)(OCCC)Oc1ccc2c(C)c(Cl)c(=O)oc2c1,1,3.670659767,CCCOP(=O)(OCCC)Oc1ccc2c(C)c(Cl)c(=O)oc2c1
162,0.5911443364414344,0.7345286952508187,0.0129337476988855,0.2761495767586155,0.4151699800457538,0.0,0.0073801822356741,0.0173412231753496,0.341845508684388,0.251998837869742,0.1126666595882326,1.0,0.5226248727568581,0.3607630678042519,0.1257272563459561,0.9673425601218036,0.0,0.5625799338338691,0.0117347030405344,0.0,0.8586004935099908,0.0103605389184842,0.0194855567703053,0.1042948137152223,0.0072535438822354,0.0444287085449339,0.0349000528309325,0.4858769904576848,0.1717060940429551,O=NN(C1CCCCC1)C1CCCCC1,3,1.447821375,O=NN(C1CCCCC1)C1CCCCC1
11298,0.5735981939943395,0.7073413980791781,0.0342960074427443,0.3329914367358155,0.3131462271604935,0.0489925678438977,0.0038324758226391,0.0356873552379214,0.3468285359298805,0.41694533582124,9.134120781371808e-05,1.0,0.6904329266680664,0.3637383160181948,0.1733980251408842,0.9813029031452796,0.0118500928581839,0.5833621414651502,0.0311165388552647,0.0,0.8558301711722818,0.0,0.0288730736285117,0.0298114743736508,0.0036267719411177,0.0,0.0348562995671574,0.4878636938598824,0.1348015109288366,O=C(O)CNCC(=O)O,3,1.217314309,O=C(O)CNCC(=O)O
6080,0.4429324881202074,0.7656884296964868,0.0171697777073972,0.3146040347321739,0.4189550496864711,0.0354438884111308,0.01260683056559,0.012131138249959,0.3489257308131931,0.4434672258288936,9.134120781371808e-05,1.0,0.5372881108321136,0.3557770033349103,0.3258197362602473,0.9428317094642346,0.0118500928581839,0.4848246548159381,0.0155780248199565,0.0235634225427433,0.8573404850611555,0.0381908481237646,0.0185287379760775,0.178609253161432,0.1230345725155868,0.0132487413145528,0.034866709426799,0.4879424211518524,0.0,O=C1OC(=O)c2cccc3cccc1c23,3,1.297009823,O=C1OC(=O)c2cccc3cccc1c23
1539,0.5740449598121209,0.9379505829909508,0.0184524634296007,0.2565727860029191,0.5129761825159459,0.0354438884111308,0.0109348656307722,0.0367442871082027,0.3489075466164625,0.4122468885879419,0.0951106864798923,1.0,0.5197975294329149,0.357275055844866,0.1632839803493177,0.950181098021697,0.0053748415262029,0.4166849418459223,0.0167417970223235,0.0280895348853616,0.8565877196391729,0.0271827739710557,0.0259199438400323,0.1664624745567462,0.0140064392381388,0.0205847562535695,0.0348439867753927,0.4879131577531685,0.0534114901602345,O=C1CCCCC1(CCN1CCCCCC1)C(=O)OCc1ccccc1,1,2.9000562430000003,O=C1CCCCC1(CCN1CCCCCC1)C(=O)OCc1ccccc1
9427,0.5958740415853276,0.7518166708996188,0.035665789109048,0.3202074953905941,0.3410685782263654,0.0126340903972739,0.0076314643740041,0.0217904314227214,0.35264189025566,0.3623241622238943,0.0097486974477096,1.0,0.6548548166397729,0.3600981740976808,0.1521381458845942,0.9645134337885094,0.0,0.4932622777733539,0.0323593326269283,0.0,0.7342147627938698,0.0246523367723394,0.0311306991158228,0.0338304877830428,0.0145070877644708,0.0116980485788879,0.0347353150651611,0.4883121074962531,0.4787270918363167,Nc1cnn(CCO)c1N,2,1.713292934,Nc1cnn(CCO)c1N
1387,0.5736078157555886,0.9378594917558688,0.0188285595518517,0.0157231759666246,0.4196965251873751,0.0342466541008474,0.1437061651840615,0.0313147314768409,0.3490703678894535,0.3780648288590763,0.0498729030598057,0.8935415517233928,0.6970398420858293,0.362201185040437,0.1592162241712304,0.8235005389980269,0.0056513233957859,0.5302086833261149,0.0412205240566799,0.0264315859727644,0.8556671683357185,0.0,0.0449567315642324,0.0197163166511057,0.0072535438822354,0.0,0.1749161521343382,0.4880022077271564,0.0753716440790231,CCOP(=S)(OCC)SCC(=O)NC(C)C,0,4.55231985,CCOP(=S)(OCC)SCC(=O)NC(C)C
12571,0.5736143562079226,0.9349726512126904,0.020376492012906,0.2637953197369622,0.3982734181001919,0.0345101948086376,0.0086899903226956,0.0129009387924007,0.3490961105928008,0.4669322582805399,0.0307410671113289,1.0,0.595326652042019,0.3593554342165412,0.1640777387915296,0.9603995062308962,0.006048062309157,0.3900119492703677,0.0184874553258741,0.0265388823119662,0.8565670699550614,0.0051802694592421,0.0256420922510591,0.0412738685179373,0.0072535438822354,0.0042751544730274,0.0348444541948107,0.4879116703802704,0.0893653724588116,CC(C)(C)COC(=O)Nc1ccco1,1,3.016228182,CC(C)(C)COC(=O)Nc1ccco1
1,0.5747155724899906,0.7439597465230515,0.0259268789960212,0.2837801570909799,0.5209950506469788,0.0471633897729119,0.0115733644199325,0.0171693675777514,0.3468283144509832,0.4009822660368608,0.0292568759261472,1.0,0.5698324714586459,0.3569364710331341,0.2457307990282179,0.9485175731366868,0.0,0.442441655876463,0.0235232844237711,0.0876890220543064,0.8569393470189618,0.0240001529812373,0.0312363342590148,0.3356619526389283,0.1022315053616427,0.0174996530675205,0.0348579245243589,0.4878634762594971,0.0472661778932775,CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,2,1.924011387,CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1
2756,0.4413913182551883,0.4948897997276044,0.0067578534808685,0.3390100447878836,0.1572283478293697,0.0118621935246749,0.0053108569447242,0.0064171610508044,0.3417001880200047,0.3112979398835575,0.0197823962175663,1.0,0.5048191033865701,0.3624288105512533,0.1143505040082547,0.975105906869524,0.0,0.5329728749764262,0.0061313553995079,0.0280895348853616,0.8546090253719845,0.0,0.0055000528951301,,,0.0,0.034804934276814,0.4880213116780419,0.0,CCC=O,2,1.567297885,CCC=O
8273,0.5742351049134966,0.9363660331367591,0.0230408361210633,0.2679746561307203,0.3232894495905824,0.0237243870493498,0.0066333088815928,0.0177300351491755,0.34891487527032,0.4043889469628629,0.0286976568648714,1.0,0.6848611527228993,0.3611650595789987,0.1736665141491155,0.9692084017248084,0.0114842547810008,0.5600229685682809,0.0209047969684452,0.0,0.855828924012852,0.0439560439560439,0.024503635908094,,0.0072535438822354,0.0191570468013566,0.0348149989538702,0.4879712931621762,0.2709220798051624,CC1(C)NC(=O)NC1=O,3,1.22399278,CC1(C)NC(=O)NC1=O
10752,0.5744058345270491,0.7246702037049583,0.002565371444407,0.2847847805709172,0.3336652877546098,0.0,0.0059466090811229,0.0511902138647831,0.3524212477408746,0.2177781724465164,0.0286976568648714,1.0,0.4516183269953444,0.3618377538222927,0.0790390110326216,0.9726574565303776,0.0,0.5293461802944935,0.0023275444047341,0.0264315859727644,0.7120986162438495,0.0,0.0131291025466022,0.0182557251738753,,0.0,0.0175319204103986,0.5354933423055726,0.2471309766020984,CC(CCN(C)C)N(C)C,2,2.284090685,CC(CCN(C)C)N(C)C
6339,0.4440370361316206,0.9398495607223996,0.0251786456580692,0.0333532607753786,0.4571179892647585,0.0424399056824544,0.1358613177078604,0.0198531053407251,0.3457662160296204,0.5122692271814191,0.1334761527205368,1.0,0.5232203002342724,0.3609340819238097,0.1133386349343965,0.8475001344528345,0.010321898159035,0.5831849900944046,0.0258544207180186,0.0,0.8554528946766334,0.0,0.0301555723288443,,,0.0,0.1745527684898281,0.4879403289521032,0.0,CCCCCCCCCCCCCCCOS(=O)(=O)O,2,1.945164599,CCCCCCCCCCCCCCCOS(=O)(=O)O
2748,0.5752750739174017,0.7304486320102422,0.0241216176092163,0.330354147742704,0.4455150019702143,0.0355865805740247,0.008435483152292,0.0530605910923294,0.3415551727129255,0.36936502510015,9.134120781371808e-05,1.0,0.6533954572962782,0.3596564626762885,0.1988123696685884,0.9617508263137066,0.0,0.5132850314395212,0.0218853828056248,0.0,0.8560069869637067,0.0103605389184842,0.0394155034404299,0.0856012154379303,0.0108803158233531,0.0068828659315212,0.0348246091029663,0.4879708780575639,0.230210848141262,C=CC(=O)N1CN(C(=O)C=C)CN(C(=O)C=C)C1,1,2.852601969,C=CC(=O)N1CN(C(=O)C=C)CN(C(=O)C=C)C1
2774,0.5747610606193307,0.7436023325224241,0.0063857162651675,0.1112631111311444,0.4371201730617661,0.0,0.1359566326523172,0.0216680962053964,0.3524415397288255,0.3580101001842859,0.0651917023978543,1.0,0.5829713623563751,0.3574128357258114,0.2000144569296882,0.8441811388893611,0.0,0.5590385995246479,0.0250246942404051,0.0528631719455289,0.71672694783446,0.0349624134000897,0.0276591435603275,0.0743751714184992,0.0496888547503547,0.0415041006689608,0.1745235515549376,0.5354129099958582,0.1550430810079243,CC(C)N(Sc1nc2ccccc2s1)C(C)C,3,1.709587931,CC(C)N(Sc1nc2ccccc2s1)C(C)C
7900,0.9956561338998032,0.7122210607099078,0.0110691027138304,0.3564453519462829,0.371413791999727,0.0108623524961243,0.0106866177298725,0.0193747825076058,0.3529466513999674,0.348723631038371,9.134120781371808e-05,1.0,0.6400242472983365,0.3574427891982193,0.1977010080165094,0.9510439004487996,0.0,0.5183920967540616,0.010042923079686,0.0616637058756298,0.995192031708152,0.0125062767852494,0.025590965210804,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.0608287645365423,0.4132596742032862,0.3097990003912542,CN(C)/N=N/c1ccc(F)cc1,1,2.71,CN(C)N=Nc1ccc(F)cc1
3535,0.5736094007392121,0.7445097082748328,0.0255864130327203,0.2968062962662944,0.4448313640363185,0.0471633897729119,0.066027328820114,0.0262546267837371,0.3472452097698353,0.3913062535306243,0.0197823962175663,1.0,0.6780172695725984,0.3574231220327071,0.2182941230454798,0.9507270870921896,0.0058633814946676,0.3766643614584741,0.0232143819256119,0.0530777646239325,0.855871950214764,0.015244543802489,0.0366329972392659,0.1035684390217323,0.0759076061529797,0.0045344860777466,0.2040017855488942,0.4879712933721253,0.0701381313156977,COc1cc(NC(=O)CC(C)=O)c(OC)cc1Cl,2,2.4358303,COc1cc(NC(=O)CC(C)=O)c(OC)cc1Cl
10199,0.5742749864128267,0.7520186508006744,0.002565371444407,0.1188470091710573,0.4870351583767391,0.0,0.1356457940285131,0.0319881960673852,0.3548431125246381,0.3292574059421294,0.0334877223340213,1.0,0.5260439852849825,0.3574209176771025,0.2066503744885957,0.8492505440192998,0.0,0.4941903549273859,0.0114150248738348,0.1000965409470141,0.713824664615944,0.0454250679797629,0.0216484785781605,0.2594514518332827,0.0616756505584493,0.0335924750585935,0.1745017001356907,0.5355252513878129,0.1256291770718593,CN1CCCC(CN2c3ccccc3Sc3ccccc32)C1,2,2.492014046,CN1CCCC(CN2c3ccccc3Sc3ccccc32)C1
3912,0.5779841942676842,0.7344658961695287,0.0191571487955026,0.370456066555234,0.4130110551518017,0.0,0.0009128861863746,0.0579235804562904,0.3524312514037904,0.3763691986413205,9.134120781371808e-05,1.0,0.5593394369276623,0.3658646431847054,0.138022317788569,0.9953308610434208,0.0,0.4880113189007843,0.0173811533557227,0.1849911176268895,0.7242289825015984,0.0103605389184842,0.040372309710889,,0.0217606316467063,0.0024334605870882,0.0178551771670791,0.5349968390264856,0.506622509859034,CN(C)c1nc(N(C)C)nc(N(C)C)n1,1,2.77874025,CN(C)c1nc(N(C)C)nc(N(C)C)n1
11044,0.5754465175684349,0.7478801196312888,0.0662720956471822,0.2850340471909839,0.5263111334717127,0.1093054719660531,0.0108843904047035,0.0683945992633146,0.3468507234293328,0.511962616320286,0.0368708219195856,1.0,0.669101133034067,0.3573745033809346,0.2674976755524814,0.950602503782658,0.041226057305775,5.0780226250490834e-05,0.0601282304556311,0.1337222723181247,0.9951939935880711,0.0630665086646323,0.060257239367364,0.2860931682810319,0.1885175831437837,0.0318016883263238,0.0348855216038448,0.4878636931333496,0.0963725518612935,O=C(O)C1=NC(C(=O)O)CC(=CC=[N+]2C3=CC(=O)C([O-])=CC3=CC2C(=O)O)C1,2,2.089736515,O=C(O)C1=NC(C(=O)O)CC(=CC=[N+]2C3=CC(=O)C([O-])=CC3=CC2C(=O)O)C1
5135,0.3443853701624344,0.7024466308562987,0.0,0.0454009477839279,0.1611874666934929,0.0,0.6409778399292732,0.0075595849388797,0.3513009997544082,0.3363110741448832,0.0097520248188984,1.0,0.6819447711684015,0.3674346875618174,0.3432204440828637,0.4908688818779784,0.0073612956423394,0.7165622283347398,0.0,0.0,0.1450632753886703,0.0,0.0169787907583816,,,0.0,0.2040345742426003,0.8021285108429796,0.0,C[SiH](Cl)Cl,2,1.5659999999999998,C[SiH](Cl)Cl
5413,0.5740460053294949,0.937639580185416,0.0116946099487321,0.0234562191251689,0.4190855510209413,0.02248664393561,0.1391812443321778,0.0430786745151009,0.3503788924893787,0.372363972009327,0.0690047390082826,0.8893454031573806,0.5957706232774196,0.362122803323808,0.1184414248674309,0.8415862904714783,0.0065219749053461,0.5207896653273444,0.0232215657046389,0.1358192215062671,0.8541552497439193,0.0,0.0328735137022615,0.0222819012361401,0.0072535438822354,0.0,0.1745771058055105,0.4881488249305997,0.0829999434917381,CCOP(C)(=O)SCCN(C(C)C)C(C)C,0,7.427120798,CCOP(C)(=O)SCCN(C(C)C)C(C)C
7771,0.5741380433435472,0.939138918378018,0.0209544923692076,0.2424429495909339,0.4827540592545751,0.0369876821563288,0.0114972126107883,0.0475288508088996,0.3545143926296935,0.3884781952099525,0.0539597144001994,1.0,0.564306816219904,0.3568702981575474,0.204248844154298,0.94816102048395,0.0060587090966886,0.392245952388347,0.019011871194842,0.1003490041253531,0.8537230453721876,0.1035644591718323,0.0261340431095678,0.2595173812370613,0.1700616527906663,0.0443920536426887,0.0347636286076905,0.4882052405844658,0.0645854410841814,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@@H]1C5,1,2.93,CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5
4363,0.5751212286034291,0.9378628871036728,0.033112294384291,0.0157051006237853,0.4422326416577556,0.0476526413707203,0.1437062192935074,0.0552241372492697,0.3513493583351796,0.3940139295357419,0.0282712311306783,0.8799758709158824,0.7531390339157724,0.3623552776822317,0.1755994255228319,0.8234990228306395,0.0108623362485349,0.5261522290019547,0.0541800614213106,0.1194707132414817,0.8535454214654408,0.0,0.056525056134018,0.0268512759476997,0.0345428495674741,0.0,0.1749161548693992,0.4881926962638603,0.1337083108583601,CC/N=C(\O)C(SP(=S)(OC)OC)/C(O)=N/CC,2,2.497439714,CCN=C(O)C(SP(=S)(OC)OC)C(O)=NCC
1266,0.5761898914456458,0.7570698477745565,0.01093845879768,0.2945037502449992,0.4380537784923817,0.0,0.0660691516417482,0.0259349890060648,0.3417747425868145,0.3452990269102972,9.134120781371808e-05,1.0,0.6407236650330715,0.3574455050301677,0.2429251990898746,0.9507657121948336,0.0,0.5157789405884402,0.0099243907257412,0.0572634389105794,0.718214143365652,0.0248267746008985,0.0325748681119088,0.1255811082283491,0.0479013483916122,0.0106773568085432,0.2040105758398909,0.5352223124631408,0.2301158600860466,C=CCN(C1=NCCN1)c1c(Cl)cccc1Cl,1,2.7326558660000004,C=CCN(C1=NCCN1)c1c(Cl)cccc1Cl
2263,0.5959607756553205,0.9579148351982792,0.0201666699657554,0.2441555489740638,0.4850569038126868,0.0126340903972739,0.0660274493249167,0.0258118810843858,0.3541068254508169,0.3473556066229838,0.0573956441768839,1.0,0.6104752339274873,0.357005048046534,0.2087892841079602,0.948772057668574,0.0055595223406923,0.5024195382333776,0.0182970851816597,0.0219728006738215,0.7337534286718059,0.0712960404797743,0.0322816733238112,0.1364106417266354,0.0140064392381388,0.0613981844960596,0.2040017869080583,0.4883120591333794,0.1754509204328912,CC1(C)CC/C(=C\c2ccc(Cl)cc2)C1(O)Cn1cncn1,2,2.201151228,CC1(C)CCC(=Cc2ccc(Cl)cc2)C1(O)Cn1cncn1
386,0.5747140950255856,0.7121075807920623,0.005103030542964,0.3579301854937684,0.3204701572930655,0.0,0.0102557100086558,0.0051008047451051,0.3418391972887821,0.3087573940347769,0.0103079165089854,1.0,0.4877382663668489,0.3578469370176574,0.2001225295658386,0.953141432316751,0.0,0.5265339403651703,0.0046299455828738,0.0520192371545402,0.7151796148970739,0.0125062767852494,0.0065850984346715,0.0669622951843079,0.0048356959214902,0.0046831970833925,0.0175676998487667,0.5354242062930842,0.1377247227341691,C=Cc1ccc(C)nc1,2,2.00908515,C=Cc1ccc(C)nc1
13213,0.4413917068972546,0.7116068941603626,0.0067578534808685,0.3280620125616797,0.2688426195880703,0.0118621935246749,0.009416810742324,0.0064171610508044,0.3418377284428344,0.3388907924304722,0.029998971518738,1.0,0.4758212299714663,0.3586087338032834,0.1341610678718667,0.9566402588766006,0.0,0.5387763520960575,0.0061313553995079,0.0,0.8546115148709442,0.0,0.0056454025516073,0.0387262411977756,,0.0,0.0348049434231582,0.4880212854526472,0.0,C/C=C(/C=O)CC,2,1.642,CC=C(C=O)CC
9291,0.9956563264466822,0.752281321587211,0.020732793602407,0.2958775946627227,0.4563869201579544,0.0347626475823264,0.0660691836151305,0.0050394769050991,0.3473180852912209,0.429547339903766,9.134120781371808e-05,1.0,0.7920253440530943,0.3574301415963375,0.3485322009683307,0.9506619955228872,0.0106608972151296,0.4181115370241491,0.0188107253820872,0.075050565297754,0.9953525735753608,0.0275154693858403,0.042501669733315,0.1642164287303924,0.0746464223348795,0.0105804675147421,0.204010578015081,0.4132595731542287,0.0663668162425624,O=[N+]([O-])c1ccc(Oc2c(F)cc(Cl)cc2Cl)cc1,2,2.019235631,O=[N+]([O-])c1ccc(Oc2c(F)cc(Cl)cc2Cl)cc1
7701,0.5771251571031948,0.7620081143130253,0.0552425819988519,0.2608310308946782,0.4603069499883035,0.0496217725536028,0.0077329237498954,0.0604704356288575,0.352636065778145,0.4121196784717344,0.0363019469481683,1.0,0.7192734810235509,0.3599100214863407,0.2082432571533455,0.9639588560196972,0.0309157481195045,0.5026649089996381,0.0501212262710798,0.0,0.8534808866730038,0.0797086295808121,0.0580943391885123,0.0850178556683512,0.1196864569740547,0.0329480550120589,0.0347709118214477,0.4882020208548293,0.3346428470291582,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O,3,1.727939584,Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O
1994,0.4428216564445855,0.9378786721719834,0.0177200657178487,0.0307386764489402,0.5657965162464142,0.0448711045117825,0.1357306908898286,6.257541731269304e-05,0.3515352518945011,0.668933527732897,0.0898142321405868,0.8164448645626105,0.5169201642668502,0.3572294298747236,0.1814564647987935,0.869819048197951,0.007764696462892,0.4709253282095117,0.0196009410750525,0.0,0.8552626342961763,0.0310816167554526,0.0343024257352177,0.3462054131146208,0.0769165860530727,0.0181379443109865,0.1650821985405709,0.4881065812537463,0.0,CC(C)Cc1ccc(OP(=O)(Oc2ccc(CC(C)C)cc2)Oc2ccc(CC(C)C)cc2)cc1,3,1.819203385,CC(C)Cc1ccc(OP(=O)(Oc2ccc(CC(C)C)cc2)Oc2ccc(CC(C)C)cc2)cc1
10231,0.6024034940811729,0.9409871302357208,0.0360735564836992,0.0322148298899259,0.5053582593098679,0.0320905086442613,0.1359167113522792,0.013174307200049,0.3458115809552103,0.4507415206163813,0.0073150520623366,1.0,0.679074171718861,0.3574125522327301,0.2680869959917454,0.8461929482643488,0.0100431069485116,0.5324805690368094,0.0357393006591117,0.0497618667987381,0.8550271297348239,0.0255483204933632,0.0444393085926082,0.2082628821017991,0.0321901399666966,0.0190732608943206,0.1745516948270178,0.4879629702806209,0.1544036475374605,O=S(=O)(O)c1cccc(N=Nc2ccc(Nc3ccccc3)cc2)c1,3,1.849213377,O=S(=O)(O)c1cccc(N=Nc2ccc(Nc3ccccc3)cc2)c1
11161,0.9965237662484416,0.9361527655661754,0.0158118727607434,0.2754039837225019,0.5008377713702142,0.0443065588501541,0.0109883646782028,0.021666548599402,0.3524256260823315,0.46520623752661,0.0383705405650645,1.0,0.6807804039547263,0.3572495242708426,0.2338181700928644,0.950103403865088,0.0116527067245972,0.4000165335966678,0.0143460067168333,0.0271096853185327,0.9966180514419304,0.0511720060777569,0.04510113911733,0.1863324049473865,0.0596824975372054,0.0212463502905193,0.0608763430859558,0.4131883429619917,0.1683225545125196,CCCCOc1nn(-c2cccc(C(F)(F)F)c2)c2ncccc12,2,2.525471114,CCCCOc1nn(-c2cccc(C(F)(F)F)c2)c2ncccc12
9897,0.4423092629188943,0.9352072275908654,0.0140659949721886,0.2566507638600722,0.4810101572841135,0.0353011962482369,0.0660274667239089,0.01843767344886,0.3490851871638641,0.4462114641256752,0.0873949461427631,1.0,0.5402141270126116,0.3574603079560816,0.1746845789854985,0.950901186395702,0.0060587090966886,0.3967752246367185,0.0127619834413893,0.0,0.8565776665488318,0.0317100888259794,0.025112831674956,0.1439138384989457,0.0692066715822917,0.018871444856078,0.2040017869493083,0.4879379902583378,0.0,CC1CC(OC(=O)C(C)Oc2ccccc2Cl)CC(C)(C)C1,3,1.636618934,CC1CC(OC(=O)C(C)Oc2ccccc2Cl)CC(C)(C)C1
11311,0.4422714605642823,0.9354300296869694,0.0104119242265286,0.2659759507175318,0.4082156400983072,0.0235816948864559,0.0096172784385207,0.0117588753081838,0.3418239142910977,0.3901487935717374,0.0776459182479123,1.0,0.4690575440755698,0.3585024482304177,0.1309671509750878,0.9561866418088816,0.0055595223406923,0.4169840180311711,0.0094466694204486,0.0280895348853616,0.8566088405016807,0.0,0.0122392187788148,0.044991959838136,0.0024178479607451,0.0,0.0348393092884734,0.4879543482577249,0.0,C=CC(C)(CCC=C(C)C)OC(=O)CC,3,1.447813115,C=CC(C)(CCC=C(C)C)OC(=O)CC
52,0.1384886895611756,0.7420469440931966,0.0,0.0547182478998291,0.4595428125283894,0.0,0.135736990406356,0.01150376108355,0.6192068895566273,0.288222099331912,0.1115368134541721,1.0,0.4290172787086585,0.3574732063840101,0.1553893166124294,0.8673852858175902,0.0,0.6020872522359768,0.0048813778488173,0.0,0.575032592177891,0.0155408083777263,0.0076120872413328,0.2047262457697773,0.0217606316467063,0.0514100065652636,0.1650529022595454,0.7861594013658797,0.0,c1ccc(P(C2CCCCC2)C2CCCCC2)cc1,2,2.524551262,c1ccc(P(C2CCCCC2)C2CCCCC2)cc1
9140,0.5737721517693573,0.7132749395760292,0.0279459213365268,0.2834124327798564,0.4529556911858245,0.0362157852837298,0.0106980879190681,0.0367689764879038,0.3472870886738702,0.3500280898096093,0.0486632600608939,1.0,0.5844697256804413,0.3574387996216305,0.1553732197096557,0.950991047394726,0.0060587090966886,0.3831608218553657,0.0253551480756451,0.1102339071953101,0.8556560968192203,0.0103605389184842,0.0312182524226767,0.1261793956886205,0.0297126299247521,0.0060459814369954,0.0348085994325479,0.4880049088376935,0.1287702894369608,CC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1,2,1.886613037,CC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1
12789,0.573244544945785,0.5095735160954057,0.0103010748431283,0.3009066178728142,0.312211514660581,0.0,0.0068119948032778,0.006678571760182,0.3524254269887923,0.1945322786787738,0.0671547947604707,1.0,0.416060281409977,0.3611713353332672,0.077880862143254,0.9692509740844816,0.0,0.7340167272366424,0.0093460965140712,0.0,0.4279845462100947,0.0,0.005666711714497,,,0.0,0.0174246611074227,0.5357766588014233,0.1185170286269989,CCCCCCCCN,1,2.613109918,CCCCCCCCN
3960,0.9965240430915718,0.9410380216225138,0.0374433381500029,0.0309035023388127,0.5248970591480786,0.1007196619947543,0.135983144202783,0.0453567772610276,0.345553669034403,0.4730538326435296,0.0546011837218473,1.0,0.7657572042245532,0.3570557401464991,0.2549047543455827,0.8447483997713231,0.0619503173306971,0.5109405224787559,0.0369820944307752,0.1322240379862686,0.996618795143131,0.02901613467324,0.0653798330943124,0.2137828060271494,0.1705297286981467,0.0156416632139801,0.2040017923204894,0.4131879689847151,0.0,CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1COCC(F)(F)F,2,2.100196201,CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1COCC(F)(F)F
5113,0.4407142198103202,0.7294408352688504,0.00730814149132,0.2846658897658765,0.3765024892077464,0.023439002723562,0.0103799412859062,0.0130998674814963,0.3417860544118613,0.3936370643053144,0.0280472329272353,1.0,0.5163339811206057,0.3577997274886764,0.1900615128184775,0.9527107043247476,0.0,0.4068903169464375,0.0066306280418814,0.0280895348853616,0.8540239407194361,0.0272792281255062,0.0135139314401095,0.1139989639395201,0.0239506741958061,0.0169159127457637,0.0347840408101983,0.4882026250872537,0.0,C=CCC1=CC=C2OCOC2C1,2,1.861275293,C=CCC1=CC=C2OCOC2C1
5010,0.9956563612240996,0.9382004622561037,0.0319364991389378,0.240227313731299,0.5528722640158197,0.0708025248292041,0.0108502262704431,0.0420394213645406,0.3485212126693274,0.4660000573108763,0.1064438160788277,1.0,0.5413797966628486,0.3575775098709484,0.1714266679539837,0.951594571536192,0.0404737485572983,0.417624641295189,0.0289757727052315,0.0754680707259841,0.9950484945460496,0.0950909160340272,0.0360715145236209,0.3031154450040131,0.2418340785472907,0.0772372469827857,0.0608287871086457,0.4132594567119684,0.0,CCCCOC(=O)C(=O)[C@H]1[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,2,2.047818855,CCCCOC(=O)C(=O)C1C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3C(O)CC21C
13202,0.588489366867113,0.7305306394884279,0.0412597240642134,0.3147895140822052,0.4641763922572202,0.0349714871712776,0.0089338763913645,0.0609133495372078,0.3472834860481467,0.5108831108199761,9.134120781371808e-05,1.0,0.7043031892349702,0.3591258992017935,0.1985169287811956,0.959298900182907,0.0048868076169572,0.4417370280097698,0.0374346725094735,0.1145268778211588,0.9952015967368492,0.0329289412558333,0.0583036508625218,0.0763943100938021,0.011975337097903,0.0188603134383639,0.0349620209556141,0.4852844609715416,0.322953968555665,CN1CCN(C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)CC1,2,2.574,CN1CCN(C(=O)NN=Cc2ccc([N+](=O)[O-])o2)CC1
10132,0.5740477596545339,0.7551865901018676,0.0085908272135236,0.2842748741987657,0.5230902765539837,0.023439002723562,0.0660276287764843,0.0210529477076623,0.3524439445600803,0.3847625119831925,0.0184810815636996,1.0,0.5644145662566837,0.3568869557819749,0.2351387865250075,0.9482264012536068,0.0,0.3761353595755555,0.0077944002442484,0.0754854535284803,0.853808251565331,0.0424628585546562,0.0262353983440692,0.368619575416614,0.1538044638847264,0.0245865611601606,0.2040017888221785,0.4881693287305149,0.0533289689984659,COc1cc2c(cc1OC)C(c1ccccc1Cl)N(c1ccccc1)CC2,2,2.579654432,COc1cc2c(cc1OC)C(c1ccccc1Cl)N(c1ccccc1)CC2
10658,0.5784285523621719,0.9386235061523248,0.0479938241057819,0.259926615642634,0.6519292178796953,0.0,0.0085328798244158,0.1104484766898189,0.3524658694710773,0.3844877782820513,0.3608318973244863,1.0,0.4962765333628771,0.3604429647602573,0.125097314376521,0.9659223817658872,0.0,0.5020827045037688,0.0435444765719006,0.3039782307780225,0.7244223029250796,0.093665236032797,0.0831114751716298,0.2391806268354294,0.073091657831357,0.0338493016785717,0.0178797903463946,0.5349428417192609,0.274459507747455,CCN(CC)c1nc(N(/C=N/C2CC(C)(C)NC(C)(C)C2)C2CC(C)(C)NC(C)(C)C2)nc(N(/C=N/C2CC(C)(C)NC(C)(C)C2)C2CC(C)(C)NC(C)(C)C2)n1,2,2.982,CCN(CC)c1nc(N(C=NC2CC(C)(C)NC(C)(C)C2)C2CC(C)(C)NC(C)(C)C2)nc(N(C=NC2CC(C)(C)NC(C)(C)C2)C2CC(C)(C)NC(C)(C)C2)n1
8176,0.5742489775967157,0.7408370606580799,0.0166313664165957,0.306100805450968,0.5244503736088684,0.0353011962482369,0.0111199368030496,0.0578079844920345,0.3473493144213921,0.388000624546219,0.0292568759261472,1.0,0.5493140203310222,0.3572122951577926,0.178458929416949,0.9497804347599408,0.0,0.3779078945032078,0.0150895278461234,0.163746560049969,0.8556742067906663,0.0265030687965787,0.0336524990731787,0.1762671370483221,0.0351318145418462,0.0231000381221688,0.0348094035946732,0.488003356213385,0.0999113516535667,COc1cc(C(C)=O)ccc1OCCCCN1CCN(c2ccccc2)CC1,2,2.824481359,COc1cc(C(C)=O)ccc1OCCCCN1CCN(c2ccccc2)CC1
7426,0.5740812541133351,0.7545680241782079,0.0152378313109919,0.284966328765959,0.5099019001477068,0.011719501361781,0.0116499250290483,0.0138657597339222,0.3526825545436176,0.3442173776315104,0.0184810815636996,1.0,0.5211026853461375,0.3568862763992015,0.2199590224148149,0.948297755564104,0.0,0.3750942477694265,0.0138251827373789,0.1027323350834689,0.853588166648469,0.0411953956780074,0.0198788684228433,0.3660269761556876,0.1192486314362752,0.0252880485976612,0.034757204203536,0.4882211009861626,0.1020929564010875,COc1ccc2c(c1)CCN(c1ccccc1)C2c1ccccc1N,2,2.519080785,COc1ccc2c(c1)CCN(c1ccccc1)C2c1ccccc1N
1919,0.576975169510271,0.9380435605776304,0.0141808032621389,0.260667604441888,0.4860205421902307,0.0,0.0118974948977972,0.0138029579361154,0.325403903806461,0.3354469675721226,0.0459795485655363,1.0,0.4753149184320559,0.3567589969311572,0.2025059257949763,0.9476845410685965,0.0053748415262029,0.5052981422967167,0.0128661482372802,0.0,0.7231001684274261,0.0201285486864939,0.01202083412906,0.2660219798892157,0.0447712474836367,0.012091962873991,0.0177828615644573,0.5348758308690513,0.102849946152477,CNCCCC1(C#N)c2ccccc2CCc2ccccc21,2,2.514109806,CNCCCC1(C#N)c2ccccc2CCc2ccccc21
630,0.5732460727355335,0.7361732558360261,0.0330766642253409,0.289673698799482,0.3724016609959228,0.0371303743192227,0.0109486574683709,0.0164210811358595,0.3473113818341876,0.4217137130431381,0.0090066018551187,1.0,0.6486260326555263,0.3572315088982643,0.2130450545961698,0.9499379165059644,0.0119220905913562,0.5849293363186381,0.0300102368851133,0.0,0.8556557482185988,0.0115556796277628,0.0228670136589618,0.1017606829483459,0.0391923478606474,0.0060459814369954,0.0348401116963234,0.4879408597324395,0.0909577366373071,NC(C(=O)O)c1ccc(O)cc1,2,1.67907471,NC(C(=O)O)c1ccc(O)cc1
5590,0.5742293524971476,0.93763909727414,0.0116946099487321,0.0234563275086851,0.3949489145337338,0.02248664393561,0.1391812032107424,0.0451122338473571,0.3503983082634554,0.3723900080572687,0.0205244918101572,0.8896463612620878,0.6221986093778752,0.3613060247344778,0.1223867579878472,0.8415863229659036,0.0065219749053461,0.521099519316994,0.0232215657046389,0.0829560495607382,0.854155164979969,0.0,0.0325654077568316,0.0124632582607098,,0.0,0.1745771047542669,0.488148854255894,0.0885879677868472,CC(C)COP(C)(=O)SCCN(C)C,0,5.405852955,CC(C)COP(C)(=O)SCCN(C)C
3068,0.574987216139432,0.7557436406866133,0.017838832914349,0.2800022092700516,0.5005733690362957,0.0243535917590549,0.0660275009160656,0.036747141829192,0.3526168637985296,0.4453934907831512,0.0286976568648714,1.0,0.6077673713300293,0.3568544365992653,0.2160477507033184,0.9481350868051912,0.0,0.4273727781969741,0.0161850541477344,0.1051256409872374,0.8536165069979624,0.0374456181299421,0.03196527464631,0.2808424727951176,0.1054898267693675,0.0183067505773315,0.2040017877092662,0.4882157913428467,0.1088767596476227,CCO/C(O)=N/c1cccc2c1CN(C)CC2c1ccc(Cl)cc1,2,2.71479851,CCOC(O)=Nc1cccc2c1CN(C)CC2c1ccc(Cl)cc1
8413,0.574350622872567,0.7523602956793168,0.0093232249252756,0.1188469754206229,0.5008525448224376,0.0118621935246749,0.135645809025894,0.0378343918678129,0.3490178244170264,0.3455496651736472,0.053361653875089,1.0,0.5650443219183486,0.3572100484741266,0.2014063533481494,0.8492503832065373,0.0,0.4954747404094523,0.0175463802733427,0.1503246911792916,0.8556428643581161,0.0346455476809275,0.0269867151451353,0.2581568697389498,0.1037132623321838,0.0187328758866676,0.1745017011466709,0.488021014123976,0.1113687487915516,CCC(=O)c1ccc2c(c1)N(CC(C)N(C)C)c1ccccc1S2,2,2.833136908,CCC(=O)c1ccc2c(c1)N(CC(C)N(C)C)c1ccccc1S2
10762,0.5815761947403499,0.9378652092969166,0.0280409350937271,0.021242328435841,0.4542294853193297,0.0457574845886798,0.1429066608476834,0.0183970731864513,0.3472831195954188,0.4698645745571984,0.0205244918101572,0.8675786392060882,0.8166941626190368,0.3574364101235559,0.2432143052027939,0.8269888328957636,0.0115556003608853,0.4481995935239853,0.0404913704854438,0.1047298919473396,0.9952014121073376,0.01366484520812,0.0569310984907514,0.0755413421975971,0.0239506741958061,0.0052359735152472,0.204001790119617,0.4852853536558501,0.0662742083565095,CCOP(=S)(OCC)Oc1ccc([N+](=O)[O-])c(Cl)c1,1,3.813861088,CCOP(=S)(OCC)Oc1ccc([N+](=O)[O-])c(Cl)c1
7530,0.5742102071546233,0.7518018588272457,0.0175656683623983,0.3159507835815649,0.4459913461241465,0.0118621935246749,0.0112100746973948,0.044067282195707,0.3491318228738788,0.3559403254143559,0.0205244918101572,1.0,0.557887419198895,0.3569952824878436,0.1606142581523561,0.9488618313138076,0.0,0.5489669886234987,0.0159372137713043,0.1394078112205279,0.8556422887793187,0.0225375006214616,0.0265279129988518,0.1145485996121374,0.0479013483916122,0.0174032764506886,0.0348051459490439,0.4880207124736492,0.2158293666336606,Cc1cccc(C)c1NC(=O)CN1CCNCC1,1,2.916176613,Cc1cccc(C)c1NC(=O)CN1CCNCC1
2319,0.6090270983790849,0.7613412736658586,0.0595973792038638,0.1172351627620067,0.5459237332437635,0.0608547613685726,0.1356845227151771,0.0769154189810395,0.347222745689874,0.4425167480987552,0.0335519196783734,1.0,0.7625380526382916,0.3572466130871914,0.2576965535003588,0.8493114314484541,0.0350415914101944,0.5287366363243157,0.0722472656741078,0.0811665270860909,0.8560118545351294,0.1033737490912122,0.0840024343768794,0.17965773314354,0.1855828143076438,0.09370951305926,0.1745105942746076,0.4878994256681026,0.2499231306622272,Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](O)c3ccccc3)[C@H]2SC1,3,1.445015856,Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(O)c3ccccc3)C2SC1
5368,0.5734188426728875,0.9365569822768528,0.0414259981393139,0.2502539276597805,0.4207686488143842,0.0471633897729119,0.0081334857069099,0.0257393021674887,0.3468281064868618,0.4653459830887361,0.0402155468199098,1.0,0.6111465337168585,0.3599068030103303,0.1297423406619572,0.963023281981518,0.0174709661445171,0.4292619069437693,0.0375855318690396,0.0236892679203112,0.8568354514639077,0.0,0.0353775683574922,0.0438750591288837,0.0095048313534425,0.0,0.0348579357168353,0.487862582114105,0.1322250900720857,CCC(C)C(C)(COC(N)=O)COC(N)=O,2,2.3015538280000003,CCC(C)C(C)(COC(N)=O)COC(N)=O
10113,0.5748007562788724,0.7647666131356821,0.0148023515904907,0.2855813578351733,0.526888396236583,0.011719501361781,0.0660276042608698,0.0431968337027898,0.3524385645430384,0.3819876504788819,0.0586052871757957,1.0,0.562751355723503,0.3561796157212323,0.1855053083030673,0.9449963073543792,0.0,0.3751611944527858,0.0134300748908963,0.0955312317320727,0.8535884254254643,0.0396766104569774,0.0330258881875914,0.2855388337389739,0.1525836038904977,0.0135137727643548,0.2040017891861001,0.4882210366940698,0.1398312784924331,CCN(CC)CCCC(C)Nc1c2cc(Cl)ccc2nc2ccc(OC)cc12,2,1.958570398,CCN(CC)CCCC(C)Nc1c2cc(Cl)ccc2nc2ccc(OC)cc12
4367,0.4422697239491699,0.7078812258131255,0.0104119242265286,0.2839720972871649,0.3797164660101589,0.0235816948864559,0.0082554742808553,0.0127756549743119,0.3417111119363507,0.4121561393841302,0.0584224106444807,1.0,0.4720202803063509,0.3596653485257511,0.1209957500234507,0.96174040777631,0.0,0.4139825117297838,0.0094466694204486,0.0265811120099755,0.8565195187074336,0.0,0.0122521141563771,0.0505163185553067,0.0020724411092101,0.0,0.0348392739838108,0.4879543513412275,0.0,C=CC(=O)OCCCCCC(C)C,3,1.390414583,C=CC(=O)OCCCCCC(C)C
2885,0.5735976110775216,0.5121850546890868,0.004762564579663,0.3033653602787596,0.3794758796189357,0.0,0.0067198660924858,0.0132945681030514,0.3524254231376642,0.2017911779913387,0.0963203294788042,1.0,0.4040582315462744,0.3613820812043005,0.0829474313437574,0.9703018839291444,0.0,0.6576952672717186,0.0043210430847147,0.0,0.5697725900458973,0.0,0.0066148524559955,,,0.0,0.0174590267826296,0.53569200625975,0.0957787035871364,CCCCCCNCCCCCC,1,2.688220709,CCCCCCNCCCCCC
4533,0.4394278825635263,0.7194988029674474,0.008008867950672,0.2289892657705763,0.3207102610655415,0.0126340903972739,0.2091794924853141,0.0052246875684245,0.3545202965712821,0.3518979650603382,9.134120781371808e-05,1.0,0.7372779596916988,0.3574567612037137,0.3569973196895968,0.950498786270148,0.0,0.6286939098990546,0.0072663924857671,0.0415398620641922,0.7121838869440976,0.0179449798006093,0.0174167632840595,0.0805538278430993,0.0217606316467063,0.0052359735152472,0.5908965418507819,0.488312249777028,0.0,Oc1cc(Cl)cc(Br)c1,2,1.877431223,Oc1cc(Cl)cc(Br)c1
3541,0.5740437450653892,0.705137246440519,0.0049367564678635,0.3096294044833536,0.3385720945021622,0.011719501361781,0.0059239436229551,0.0382214061728041,0.3527097108651666,0.264365443214749,0.0292568759261472,1.0,0.5036302024994144,0.3618987528262302,0.1020575045638543,0.9728409316596076,0.0,0.4960692657566909,0.0044790862233077,0.0572634389105794,0.8532391730514901,0.0063445084526332,0.0138857020370797,,,0.0099345612458998,0.0347525435883571,0.4882403961667726,0.1366102387942668,CCCCN1CCOCC1,1,2.627117292,CCCCN1CCOCC1
974,0.5736004269575841,0.7114332986734179,0.004762564579663,0.2944520817013172,0.3388082184791351,0.0,0.0106802022447577,0.006170181927118,0.3530590544036404,0.3005780336170822,0.0294397524574623,1.0,0.4643473538548384,0.357451472157316,0.1566176318341345,0.9510930343122808,0.0,0.5969020788068262,0.0043210430847147,0.0513125193721335,0.5863401775784063,0.0063445084526332,0.0065351761719929,0.0521474068576111,0.0072535438822354,0.0069812980203296,0.0174597015507126,0.5356919546307768,0.1230125565642215,CC(C)Nc1ccccc1,2,2.382820786,CC(C)Nc1ccccc1
5233,0.5818345275221224,0.7465228122721622,0.0482234406856826,0.31092258286542,0.4634287066465471,0.0596627836970791,0.0107054404325381,0.0229175435657803,0.3468509028340203,0.5470923127879943,0.0292568759261472,1.0,0.6974738437468422,0.3574150911325333,0.2265098296491786,0.9509160649780414,0.0328806604463,0.4443497021163503,0.0437528061636823,0.0265388823119662,0.9953583250757896,0.0111366982474116,0.0553628820171703,0.0994237485677927,0.0366313342828796,0.0052359735152472,0.0349867937142296,0.4852275401808554,0.1264683099053124,CCCCOC(=O)Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],1,3.0210000000000004,CCCCOC(=O)Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
5952,0.5736086847133646,0.7129032856251786,0.0195292860112037,0.3559358981679348,0.3563158419422922,0.0244962839219488,0.010690537137293,0.0111961671869409,0.3473426951425815,0.3468730688909183,0.0103079165089854,1.0,0.6217239213011533,0.3574362093363138,0.2091682970870703,0.9509708493213436,0.0,0.5504744906889156,0.0177187909699897,0.0551706017672559,0.8556415780035886,0.0125062767852494,0.0180185010057537,0.0812565659805728,0.0140064392381388,0.0060459814369954,0.0348063973008902,0.4880122770522573,0.1119193857060764,CC(=O)Nc1ccc(O)cc1,2,1.854140877,CC(=O)Nc1ccc(O)cc1
7622,0.4434058721083005,0.9409832430589306,0.0215245749124091,0.0322159514423883,0.3869169061235802,0.0320905086442613,0.135916590492276,0.013174307200049,0.3457457153263712,0.4490283820440449,0.0364805867806701,1.0,0.6202602124181179,0.3571984700432617,0.2013764901976346,0.846193602052023,0.0100431069485116,0.5655541077742926,0.0225391066970779,0.0,0.855024746162606,0.0078926759647591,0.0238995260343436,0.0912074114891395,0.0190096627068851,0.0060459814369954,0.1745516889526417,0.4879635438468638,0.0,CC(C)c1ccc(S(=O)(=O)O)cc1,3,1.4564940030000002,CC(C)c1ccc(S(=O)(=O)O)cc1
12686,0.5747753778599856,0.7569140262824471,0.0131435697460361,0.3097206263630757,0.4298810425452352,0.0118621935246749,0.0115692295835588,0.0176882807064909,0.349178211239941,0.3589180473281996,0.0190403006249754,1.0,0.5772964697071787,0.3566437620200904,0.2372166583515696,0.9472641145207702,0.0,0.5088871674392831,0.0119250731847488,0.1073943622019274,0.8556513997672461,0.0349876445454567,0.0200766553848658,0.1719753396184629,0.0456588129002588,0.0255475486381302,0.0348051394562439,0.4880207733016606,0.1670443666324241,O=C1CCCN1c1cccc2cccnc12,2,2.109367847,O=C1CCCN1c1cccc2cccnc12
12194,0.4403697261850297,0.936541256334335,0.0233258773926641,0.2653600615586316,0.5123625895960581,0.0487071835181099,0.0120467618760818,0.0247611756670167,0.3524263303120044,0.3814506276029765,0.0773713700616424,1.0,0.5003085180322869,0.3564729617010402,0.1679868016736023,0.9461911168566576,0.0,0.3746195198804238,0.0211634130134156,0.0973549953177641,0.8537544114258817,0.0271986036666781,0.0245179792865086,0.1645469854303883,0.1650395223141586,0.0090689721554932,0.0347777925530746,0.4881715948528349,0.0,COc1cc(-c2cc(OC)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1,2,2.114971918,COc1cc(-c2cc(OC)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1
2163,0.4424372648146997,0.7722365861830323,0.0347354460697955,0.218130992549371,0.5354921330532767,0.0480588742414044,0.4201486058581738,0.0164210811358595,0.3472384948096408,0.433999037045095,9.134120781371808e-05,1.0,0.6603707996275184,0.3561031234561647,0.438488297011989,0.8650953338561841,0.0059250464290919,0.3766191049484539,0.0315152385912609,0.0722409202016254,0.8560659707311653,0.0551768203850983,0.0536611201150427,0.2896100469707582,0.4324101228040508,0.0166767359939247,0.9999825397055712,0.487898963882918,0.0,O=C(O)c1ccccc1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c(O)c(I)cc12,2,2.657333904,O=C(O)c1ccccc1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c(O)c(I)cc12
9893,0.9956564784187784,0.7483841315689099,0.0128031037827352,0.266062139245641,0.5143695945504638,0.0227245460207992,0.0114292819036255,0.0368176122016848,0.3491451645371279,0.3489985504862621,0.0563790003980231,1.0,0.5584672441337903,0.3569922036369721,0.1987384658601912,0.9488296294844676,0.0,0.5276886998310258,0.0116161706865896,0.1868936434003521,0.9951926930021338,0.0704010492638538,0.0261720006300899,0.3143424087381253,0.0920900625701436,0.0460508086210219,0.0608287846368166,0.4132595619684717,0.104449834899717,Cc1ccc2c(c1)C1CN(CCCC(=O)c3ccc(F)cc3)CCC1N2,2,2.637545182,Cc1ccc2c(c1)C1CN(CCCC(=O)c3ccc(F)cc3)CCC1N2
2148,0.1355343126600967,0.937501023786224,0.0,0.2438090381522849,0.3467985498890343,0.0,0.0100632165134358,6.257541731269304e-05,0.3491453045461858,0.2545068583460863,0.0489479309358998,1.0,0.374577300826533,0.358134336380974,0.1312192054314444,0.9543889935997092,0.0,0.6147152908221027,0.0,0.0,0.5745654944048286,0.1036068764285826,0.0,0.0755652317859933,0.0239506741958061,0.1495045577584412,0.0024889054701947,0.7872349169845363,0.0,C=C1CCC2CC1C2(C)C,2,1.462200402,C=C1CCC2CC1C2(C)C
5272,0.5956304294479138,0.9378581061665524,0.0175142025772481,0.0157233747220829,0.433983323373326,0.0223844605761725,0.143707170222138,0.0305607873447409,0.3417672857239481,0.3759351084298304,0.0149837148116692,0.899711043813775,0.8196456771528389,0.3597047807405568,0.2567423737333649,0.8234994008888264,0.0056513233957859,0.5260370651169752,0.0592589931933693,0.0873746114050403,0.8535448516501132,0.0155408083777263,0.0589615827228603,0.0290392185268768,0.0072535438822354,0.0257489022073329,0.1749170612959811,0.4882535852682894,0.1494299177441769,C=CCSc1nnc(CSP(=S)(OC)OC)s1,2,2.33,C=CCSc1nnc(CSP(=S)(OC)OC)s1
11889,0.4426064169981527,0.7585160935849332,0.0208238484530572,0.2983531142728903,0.5209950506469788,0.0471633897729119,0.0119948315364216,0.012131138249959,0.3468283144509828,0.4007645428540846,0.0678968903530615,1.0,0.5135610880991301,0.356536813389966,0.2123294565861903,0.9465601009552096,0.0,0.4424556079067151,0.0188933388408972,0.0605793367357737,0.8569386070225424,0.0240001529812373,0.0244564527414743,0.3629924523067968,0.1022315053616427,0.0313301580026148,0.0348579125708127,0.4878634762594966,0.0,CC(=O)Oc1ccc(C(=C2CCCCC2)c2ccc(OC(C)=O)cc2)cc1,3,1.561583802,CC(=O)Oc1ccc(C(=C2CCCCC2)c2ccc(OC(C)=O)cc2)cc1
6733,0.576965478061467,0.7052261862108353,0.0094182386824758,0.280833643290449,0.2985561108916494,0.0,0.0090921238354134,6.257541731269304e-05,0.3253672535565733,0.3003724175895906,0.0285147803335563,1.0,0.4883884173433666,0.3589481123567253,0.1784464103126765,0.9584040091261876,0.0,0.501204936008656,0.0085451051525655,0.0,0.7230427744139871,0.0063445084526332,0.0057356189949836,0.0511884289605477,,0.0148095695149779,0.0177823705265445,0.5348788326625323,0.1349529717108013,N#CC1CC=CCC1,1,2.367258662,N#CC1CC=CCC1
6113,0.6045496658497289,0.9410188850738544,0.0336823769274926,0.032209850138803,0.5471583205966599,0.0320905086442613,0.1359167854766996,0.0283313859159711,0.345809463727034,0.4526809994901326,0.0073150520623366,1.0,0.641697500653162,0.3559220016533096,0.2885598104677619,0.8461916211749977,0.0100431069485116,0.5182891908078351,0.0335697993929706,0.0235634225427433,0.8550284290870753,0.0673793175811981,0.0456105236233625,0.3512689391573627,0.1067928111447664,0.0304745784745311,0.1745516977017426,0.4879628653469454,0.1309879642353502,O=S(=O)(O)c1cc(-n2nc3ccc4ccccc4c3n2)ccc1C=Cc1ccccc1,3,1.630877453,O=S(=O)(O)c1cc(-n2nc3ccc4ccccc4c3n2)ccc1C=Cc1ccccc1
10963,0.5737800354931404,0.7405922479954438,0.0401591480433104,0.283440017570903,0.5450646871906707,0.0721461862416719,0.0109303453378756,0.0759067942689424,0.3524256188176147,0.3882878545153071,0.0385383564146769,1.0,0.5746748479557332,0.3574501615370443,0.1608536800306282,0.9509627932329248,0.0121174181933772,0.3817802975678271,0.0364361272247265,0.1145268778211588,0.8541563659062327,0.0207210778369684,0.0515945446855791,0.2187064918587163,0.0362885034802442,0.012091962873991,0.0347967699919286,0.4881882022671608,0.0780005357841794,CCOc1ccccc1OCC(O)CNCCNCC(O)COc1ccccc1OCC,2,2.903632516,CCOc1ccccc1OCC(O)CNCCNCC(O)COc1ccccc1OCC
11007,0.4399139773577971,0.7318858324872709,0.00365407074566,0.2270813717681852,0.4969882605138703,0.011719501361781,0.2091794698689221,0.0121294814454369,0.3524322365813094,0.307384219959784,0.1235341256056349,1.0,0.4586601270141059,0.3570186857568583,0.1470315541588586,0.9489219783764544,0.0,0.5007602960000042,0.0033153140209407,0.0233178474462912,0.8533594050703079,0.0136396140627531,0.0125376144217584,0.2722805084715319,0.0507696226110355,0.0282603357094624,0.5908965436248566,0.4882403369923346,0.0,CCCCC(CC)COC(CBr)c1cccc(C2CCCCC2)c1,1,3.199124115,CCCCC(CC)COC(CBr)c1cccc(C2CCCCC2)c1
8004,0.9956559368567623,0.711622385820905,0.0,0.2289979503897153,0.2987411711330998,0.0108623524961243,0.2091794827672494,6.257541731269304e-05,0.3544878623437216,0.3371565226627255,9.134120781371808e-05,1.0,0.6335518595653682,0.3574659685232206,0.3264370849538323,0.9507254509194508,0.0,0.6268028086123381,0.0,0.0195670613903706,0.9951917359876268,0.0146520146520146,0.011613141528932,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.5908965416604434,0.4132597452238224,0.0,Fc1ccc(Br)cc1,2,1.811674285,Fc1ccc(Br)cc1
12449,0.9965231592620444,0.9361524147486322,0.0113541439854312,0.2282951330174123,0.4386921848738424,0.032587057488373,0.209216166674423,0.0101390340728975,0.3529959437989751,0.5011717726810009,0.009205005846731,1.0,0.8725377813180039,0.3573574074551044,0.4866029821590776,0.9497538007234018,0.0119117249191058,0.5737119890249993,0.0103015391246565,0.0,0.9966166391594304,0.0534290731485759,0.0539079585017937,,0.1578272880352551,0.012526341759891,0.590905276389019,0.4131886293000333,0.1507269510614239,FC(F)(F)c1nc2c(Br)c(Cl)c(Cl)c(Br)c2[nH]1,0,5.079958335,FC(F)(F)c1nc2c(Br)c(Cl)c(Cl)c(Br)c2[nH]1
776,0.5747417309724148,0.7107032480899145,0.0098655951226271,0.3164565394998621,0.3385720945021622,0.0,0.0094618319772135,0.0188411872639079,0.352709798421431,0.3012891199799467,0.0095658209163945,1.0,0.5152304521268286,0.3585308400803291,0.1594728838508107,0.956566056044954,0.0,0.5286932404960483,0.0089509886675885,0.1087404914951916,0.7151701326344023,0.0063445084526332,0.0128678747407183,0.0456037057445697,,0.0054076901935295,0.0175689047720947,0.535415127048683,0.2422138482184523,CNCCc1ccccn1,3,1.34812952,CNCCc1ccccn1
5314,0.4423913996961213,0.735488324820629,0.0251786456580692,0.2668058393111625,0.5087896920713122,0.0480779788084048,0.0119323168092317,0.0304627610665276,0.3488534732326431,0.3902125875206031,0.114801741489645,1.0,0.4892609742263936,0.356274023478789,0.1473107389475356,0.9452763472233272,0.0060587090966886,0.4054591647250477,0.0228444173057236,0.1079578725763962,0.8565744684886601,0.0246523367723394,0.0235928392537406,0.2437611415683294,0.0552489295972365,0.0292992203320647,0.034847306378159,0.4879070077432171,0.0,CCCCC(C)C(O)C#CC1CCC(=O)C1C/C=C\CCCC(=O)OC,1,3.03,CCCCC(C)C(O)C#CC1CCC(=O)C1CC=CCCCC(=O)OC
9835,0.4422954397232912,0.7399427151892388,0.0140659949721886,0.2859506093756597,0.4520144105977274,0.0353011962482369,0.0660692323880063,0.019454453114988,0.3490928989901896,0.3916789501503758,0.0394734512273189,1.0,0.606991595679316,0.3574575626795947,0.2050804868683269,0.9507420026664688,0.0,0.3819656171891471,0.0127619834413893,0.0500623355591832,0.8565360761588877,0.0161929921688284,0.0307825618397179,0.1338563246269248,0.0322225084014376,0.0052359735152472,0.2040105775953887,0.4879395357558759,0.0,CC(C)COC(=O)CCCOc1ccc(Cl)cc1Cl,1,3.007464698,CC(C)COC(=O)CCCOc1ccc(Cl)cc1Cl
6752,0.5742400353175181,0.754003797001739,0.0116946099487321,0.1139764841435757,0.4154219278544044,0.0235816948864559,0.1358737541351343,0.0254241584491224,0.3490550250846424,0.4636826562386825,9.134120781371808e-05,1.0,0.6610208630138686,0.3567865019065438,0.2444569089732395,0.8449757593137722,0.0,0.4611149971253347,0.0207539376088791,0.1057881363711067,0.856627753764324,0.0305583032697751,0.0258377447684083,0.1101840611413963,0.0456588129002588,0.0291686140705632,0.1745125495897427,0.4879539806444469,0.0826657172751949,CN(C)C(=O)Oc1cccc2sccc12,0,3.813465208,CN(C)C(=O)Oc1cccc2sccc12
4031,0.4427175731959927,0.9367274788910158,0.0281319899443773,0.2687572151049763,0.5400193290858575,0.0706023924964739,0.0660682808485854,0.0368127714804073,0.3488880517957821,0.4429070650799442,0.0669617955404196,1.0,0.6064803057141496,0.3574603069975573,0.2182462197640303,0.9509035406008558,0.0229691375395687,0.3950006968364067,0.0255239668827786,0.0720351362330047,0.8569487668532617,0.0250125535704988,0.0498090793238611,0.1614596917224681,0.0295967025269916,0.012091962873991,0.2040105870093237,0.4878634963413729,0.0,CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCCOC(=O)C(C)(C)Oc1ccc(Cl)cc1,3,1.80818414,CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCCOC(=O)C(C)(C)Oc1ccc(Cl)cc1
9992,0.5767028526291054,0.7620081143130253,0.0501395514558878,0.2608309781948108,0.4603069499883035,0.0496217725536028,0.0099423914902807,0.055432206301065,0.352636065778145,0.3914060948552563,0.0363019469481683,1.0,0.6979842211204615,0.3581185464040262,0.2047753429204339,0.9545325785513076,0.0243578522668196,0.4839022623321897,0.045491280688206,0.0271096853185327,0.8534807308942239,0.0797086295808121,0.0512537978965224,0.1175916365364142,0.1196864569740547,0.0357355173814147,0.0347709012677285,0.4882020231503473,0.266874169171547,Nc1ncnc2c1ccn2C1OC(CO)C(O)C1O,0,4.221181052,Nc1ncnc2c1ccn2C1OC(CO)C(O)C1O
11824,0.4423323820763121,0.7395247237754423,0.0220748629228607,0.2945728284445899,0.3617688768985178,0.0479352866455109,0.0100596281160683,0.0242962610489313,0.3491472955303855,0.4296978622480251,0.0093728216963434,1.0,0.603449119259999,0.3580542806825879,0.2523359930526699,0.9539065418583988,0.01216843634027,0.4483182237421439,0.0200283759271564,0.0265811120099755,0.8566287275137014,0.0413273724860053,0.0251237316237614,0.0785568739208263,0.0512502846513989,0.0152587450303598,0.0348444585119644,0.4879243727395276,0.0,O=C1C=C2C(=CCOC2O)O1,0,3.74389514,O=C1C=C2C(=CCOC2O)O1
3077,0.9958095798252152,0.9381148158294448,0.0756230329183079,0.2639536171237122,0.4672731538125345,0.093886882613495,0.0037307909472283,0.0521567256739078,0.3468379371417285,0.670914728524493,0.0175523417902177,1.0,0.8377206738501345,0.3638912655732345,0.2472111690228206,0.9826833298903578,0.0511511210132613,0.5347699940096616,0.0686122734864675,0.0,0.9960043588541476,0.0,0.0961149829394149,,,0.0,0.0608378332524276,0.4132078276366582,0.2365415582593482,O=[N+]([O-])C(F)(COCOCC(F)([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],2,2.125097497,O=[N+]([O-])C(F)(COCOCC(F)([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
3494,0.4422695379293337,0.7108304744153063,0.0104119242265286,0.3310847732164078,0.3708690543713454,0.0235816948864559,0.0109002644446198,0.0060968568336358,0.349039959382815,0.3902442801845365,0.0295314241124171,1.0,0.5163339811206057,0.3572750665269762,0.1900615128184775,0.9501811517492827,0.0,0.4155932935726547,0.0094466694204486,0.0280895348853616,0.8565179050519928,0.0063445084526332,0.0123153466410785,0.0748131023621866,0.0048356959214902,0.0069812980203296,0.0348392692291976,0.4879543682706386,0.0,CCC(=O)OCc1ccccc1,2,1.672433883,CCC(=O)OCc1ccccc1
6962,0.4394216699257789,0.9351938831850068,0.008008867950672,0.2597135718875936,0.3153878416891276,0.0126340903972739,0.0078518738713441,0.0119034857091006,0.3524256988052644,0.2471245973825534,0.0591645062370716,1.0,0.4232143842294713,0.3601651891181988,0.0844717834748789,0.9642947905731252,0.0,0.6870375378264719,0.0072663924857671,0.0289035036829259,0.7110159866854779,0.0,0.0056109477649195,,,0.0,0.0347353017823746,0.4883122877166449,0.0,CCCCC(C)(C)CO,2,1.772291695,CCCCC(C)(C)CO
5704,0.9956562032085604,0.746168547573562,0.0147667214315406,0.324626137964772,0.4371325622214548,0.0353586364180732,0.0117831711997968,0.0112589689847476,0.3473410112195279,0.4015807355667037,0.0095658209163945,1.0,0.5740753193163894,0.3566276056499939,0.2572195284773166,0.9470158523484404,0.0059250464290919,0.580829315846035,0.013397747885275,0.024338748829441,0.9951928614842066,0.0209656213887604,0.0171945756807616,0.2100705467328736,0.0491289163391381,0.012091962873991,0.0608287733245592,0.4132596231608237,0.0,O=C(O)Cc1ccc(-c2ccccc2F)cc1,2,2.557356325,O=C(O)Cc1ccc(-c2ccccc2F)cc1
11080,0.4425864925426312,0.7462549118314438,0.0251786456580692,0.2289928652657657,0.400707346179815,0.0480779788084048,0.2091795120579149,0.0172932504010708,0.3468396139564104,0.435794546277329,0.0103079165089854,1.0,0.669101133034067,0.3572531500569886,0.2921382365947411,0.9496693398729352,0.0118500928581839,0.4448246572423749,0.0228444173057236,0.0498567297582575,0.8566689396056382,0.01366484520812,0.0294404876611842,0.0934965894976043,0.0628104440521866,0.0052359735152472,0.5908965424529101,0.487863630842121,0.0,CC(=O)Oc1ccc(Br)cc1C(=O)O,2,2.360313536,CC(=O)Oc1ccc(Br)cc1C(=O)O
2858,0.5815798338009988,0.7520851354130548,0.0273797976998752,0.2944961786764238,0.3731382734578425,0.012180793724421,0.066068874861016,0.0050394769050991,0.3473216105936165,0.4365815753407994,9.134120781371808e-05,1.0,0.8400153068650337,0.3574174327298813,0.3377464977379157,0.9506784342485378,0.0048868076169572,0.5245049485844984,0.0248415078752177,0.0530777646239325,0.9952008121987982,0.0174717961865183,0.0354559837833724,0.0659836393778577,0.0512502846513989,0.0045344860777466,0.2040105722857068,0.4852884177485344,0.195791014557554,Nc1c(Cl)cc([N+](=O)[O-])cc1Cl,2,1.935792671,Nc1c(Cl)cc([N+](=O)[O-])cc1Cl
7427,0.5742236296970884,0.7516498470053588,0.0098735129357271,0.2854706019876388,0.558326093061988,0.023439002723562,0.0116749692307422,0.0453457923487375,0.3527221831505111,0.3500984126629394,0.0469045206894423,1.0,0.5151535284649194,0.3568920279746849,0.1925838878470574,0.9483042298450154,0.0,0.3750373761466453,0.0089581724466155,0.0821443723099485,0.8537614646029064,0.0453941662638755,0.028097257757843,0.4044584201271711,0.1014178258656448,0.0424952134264645,0.034764937787405,0.488180131006948,0.0854171122148265,COc1ccc2c(c1)CCN(c1ccccc1)C2c1ccc(OCCN2CCCCC2)cc1,2,2.646014353,COc1ccc2c(c1)CCN(c1ccccc1)C2c1ccc(OCCN2CCCCC2)cc1
1893,0.4415038575923231,0.7595554080754989,0.0468021932342287,0.3198268009097894,0.4650298307751415,0.0750326455110445,0.0112903005152953,0.0317193319732995,0.3491151138952376,0.4285339266774115,0.0095658209163945,1.0,0.5865663446288144,0.3571271059694464,0.2499457298198269,0.9493307737708369,0.0228610134522553,0.5307183505231434,0.0424633178283435,0.0280895348853616,0.8556433114752853,0.0336647883553467,0.0351003016553006,0.2047943307039106,0.127380412800083,0.0097704595929938,0.0348157151352516,0.4879968253684772,0.0,O=C(Cc1ccc(O)c(O)c1)c1ccc(O)c(O)c1O,2,1.89722481,O=C(Cc1ccc(O)c(O)c1)c1ccc(O)c(O)c1O
2626,0.5756263413841183,0.7419492854530083,0.009829964963677,0.2891817176965915,0.4743575289527821,0.011719501361781,0.0109551253495063,0.0379501386072473,0.3524354134687106,0.3351705228925539,0.0666872473541497,1.0,0.5046486303188719,0.3572462273120367,0.147156795728848,0.9500429580963486,0.0,0.4769324480933486,0.0089186616619672,0.1169987955313203,0.8533485878461184,0.0115247779118753,0.0205225801549355,0.1570703387308974,0.0345428495674741,0.0069812980203296,0.0347571490835977,0.488221160960762,0.1269474400774568,CCC/N=C(/C(OC)c1ccccc1)N1CCCCCC1,1,3.72,CCCN=C(C(OC)c1ccccc1)N1CCCCCC1
8155,0.574230911746046,0.7280619901981671,0.0012826857222035,0.352864497623672,0.339655642293069,0.0,0.0109576636314137,0.0143113477691795,0.3529552119239409,0.3009083990402882,0.0103079165089854,1.0,0.4643473538548384,0.357209288821075,0.1566176318341345,0.949901888387622,0.0,0.4635667706794937,0.001163772202367,0.0865446392749989,0.712733686687978,0.0115556796277628,0.0066750573033913,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.017520533823573,0.5355400221229932,0.1256455591238403,Cc1ccc(N(C)C)cc1,2,2.019410288,Cc1ccc(N(C)C)cc1
10015,0.5753410727678008,0.7733246777971643,0.051659771571092,0.2839769582484703,0.6472017155762845,0.0827499703469367,0.06602815681925,0.1157448913799215,0.3488754538372187,0.4092715166289727,0.0870287263015384,1.0,0.6080294467711338,0.3566199789769063,0.1982689800483871,0.9469823884120806,0.0119220905913562,0.3751121922821607,0.0468705662613817,0.3476348437838441,0.8569108649625381,0.0804286058782709,0.0846705092688116,0.0,0.1927919226795355,0.049598083593035,0.2040018003859576,0.4878889426302755,0.1216882555393289,CCCN(CCC)C(=O)C(CCC(=O)N1CCN(CCOC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)CC1)NC(=O)c1ccccc1,1,3.397316383,CCCN(CCC)C(=O)C(CCC(=O)N1CCN(CCOC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)CC1)NC(=O)c1ccccc1
8240,0.57324748218944,0.7459459763385947,0.0330766642253409,0.3339606623030312,0.3575046308747953,0.0371303743192227,0.010928667659211,0.0164210811358595,0.3473412589144263,0.4349348949792859,9.134120781371808e-05,1.0,0.6711374319941064,0.3572257093299866,0.2327576593380426,0.9499121983800388,0.0059250464290919,0.5886928467258914,0.0300102368851133,0.024880933399369,0.8556589285435234,0.0154168328399009,0.02300314571448,0.086088332830788,0.0479013483916122,0.0052359735152472,0.0348401187072312,0.4879409119642147,0.0998452754796871,Nc1ccc(O)c(C(=O)O)c1,2,1.737922104,Nc1ccc(O)c(C(=O)O)c1
6833,0.5890350627667138,0.7167067840523578,0.0356816247352481,0.1184585640050399,0.4649864962575831,0.0235816948864559,0.1356453057137575,0.0219259873412682,0.3490284233851063,0.3829410746159443,0.0177241567708261,1.0,0.705612854793515,0.3572191885798733,0.2371950388219418,0.8493596251826779,0.0,0.4313069472902849,0.041461180654083,0.0265388823119662,0.8556607784296565,0.0228668157037336,0.0446856932946122,0.145029101760683,0.034429473411938,0.0096735702991928,0.1745016984140479,0.4880098276860219,0.2386287592886319,Cc1ccc(Oc2cc(SCC(=O)NN)ncn2)cc1,1,2.800161007,Cc1ccc(Oc2cc(SCC(=O)NN)ncn2)cc1
675,0.4403796758533054,0.5095735160954057,0.0109622122369801,0.3215204017680988,0.312211514660581,0.035158504085343,0.0036869168878986,0.0411521439274975,0.3524254269887923,0.2912979314034734,9.134120781371808e-05,1.0,0.5163176436732908,0.3639993795596059,0.0997079133264545,0.9826752910893594,0.0,0.4899124766544532,0.0099459420628221,0.0622072743309023,0.8535550692560377,0.0,0.018825763310133,,,0.0,0.034775650181698,0.4881716845005933,0.0,COCCOCCOC,3,1.421807892,COCCOCCOC
3922,0.5959606475962265,0.9366276068534264,0.0201666699657554,0.2601153626220548,0.4664644345344525,0.0126340903972739,0.0660692708341688,0.0201498626098378,0.3526172146881699,0.3494262793148415,0.056653548584293,1.0,0.6656734090114368,0.3572033823762023,0.2201879117390267,0.9495600170202042,0.0055595223406923,0.5024223937157648,0.0182970851816597,0.0682843501770841,0.7337526081413608,0.0194403947839934,0.0381740120578255,0.1134082792185176,0.0239506741958061,0.0098245508029281,0.2040105782690404,0.4883120786691606,0.1930422235092657,CCCCC(O)(Cn1cncn1)c1ccc(Cl)cc1Cl,2,2.156982534,CCCCC(O)(Cn1cncn1)c1ccc(Cl)cc1Cl
10141,0.5761594382825386,0.9368260646817672,0.0232189869158138,0.2665955099801449,0.5100805526681199,0.0460870040075247,0.066069434724592,0.0364328100191292,0.3526349832446007,0.4040897062355059,0.0272950146459084,1.0,0.7049718257364244,0.356760643933096,0.2569277275199929,0.947451987840688,0.0057442031551818,0.3790689647632723,0.0210664319965517,0.1308592310190815,0.8558302990768274,0.0780986549907057,0.0526362819381262,0.1841635137079385,0.0794975898013985,0.0347477773812626,0.2040105824836159,0.4879857175428717,0.104829699473641,COCC1COC(Cn2ccnc2)(c2cc3cc(Cl)cc(Cl)c3o2)O1,2,2.583460632,COCC1COC(Cn2ccnc2)(c2cc3cc(Cl)cc(Cl)c3o2)O1
7689,0.4407713516879081,0.936115942745219,0.0153170094419921,0.2568565166310769,0.4361022462875926,0.0360730931208359,0.0112089488929515,0.0182619796326082,0.3531401501981963,0.4551950264125451,0.0397479994135888,1.0,0.516701471719629,0.3570529669471718,0.1792456544170171,0.9490437439186736,0.0060587090966886,0.419849638616758,0.0138970205276485,0.0,0.8541646356951217,0.0272792281255062,0.0193007543715042,0.1355510272095801,0.0305022958324329,0.0126407582727362,0.0347877541794419,0.4881678331022396,0.0,CC(C)(C)C(O)/C=C/c1ccc2c(c1)OCO2,2,1.892641766,CC(C)(C)C(O)C=Cc1ccc2c(c1)OCO2
5154,0.441526928608756,0.9371959574693612,0.0227755893822126,0.0170074106867307,0.2082782778593159,0.0295181598925049,0.2093826434504478,0.0226699534717742,0.3484405098988512,,0.0085191215579214,1.0,0.6568006090729646,0.3674533854241387,0.157969858718946,0.7554429411965063,0.0140675148451609,,0.0206641403710421,0.0,0.8536120816094069,0.0,0.0228430957525257,,,0.0,0.5475432951215886,0.4881929587745371,0.0,C[As](=O)(O)O,2,2.1630000000000003,C[As](=O)(O)O
4752,0.9965232474528108,0.9361522281127092,0.0113541439854312,0.2758491103117242,0.459467538664541,0.032587057488373,0.0117012731636747,0.0101390340728975,0.3534097200927027,0.5008820868978229,0.009205005846731,1.0,0.6404540877210279,0.3566637705411786,0.2863826990237318,0.9472663003105324,0.0119117249191058,0.5678207631671082,0.0103015391246565,0.0,0.996616992549419,0.0476766614507232,0.0305798952338571,0.1741240883425625,0.0610292439899824,0.0222838928945261,0.0608763161480569,0.4131885628447755,0.135774323877754,FC(F)(F)c1nc2ccc(-c3ccccc3)cc2[nH]1,1,3.579839909,FC(F)(F)c1nc2ccc(-c3ccccc3)cc2[nH]1
296,0.4422532270813626,0.7069603768947739,0.0147667214315406,0.2990611332324924,0.3928925176885941,0.0244962839219488,0.0071318159773067,0.0112589689847476,0.34733527930083,0.3932471280956798,0.1050527135947942,1.0,0.4549299252087643,0.3609892766881286,0.1050752565993122,0.9683372249891934,0.0059250464290919,0.5803241953516014,0.013397747885275,0.0280895348853616,0.855653856597606,0.0,0.0112369865879616,0.0285041298671685,,0.0,0.0348385591038947,0.487952986351861,0.0,CCCCCCCCCCCC(=O)O,3,1.30168522,CCCCCCCCCCCC(=O)O
189,0.5732462681840504,0.9354184022868308,0.0103010748431283,0.2577196990605812,0.3533619471592325,0.0,0.0075785906086399,0.0056617920940539,0.3524258177424199,0.2244067050012999,0.0957611104175284,1.0,0.4093104798609871,0.360452666089072,0.0808611969670794,0.9658286363843934,0.0,0.6945072141391326,0.0093460965140712,0.0242314524902392,0.5721448765458079,0.0,0.0057863557260767,,,0.0,0.0174250376421956,0.5357766257633138,0.0990158201097489,CCCC(N)(CCC)CCC,1,3.066397715,CCCC(N)(CCC)CCC
11018,0.5747140355202289,0.711622385820905,0.005103030542964,0.3574599720017179,0.2987411711330998,0.0,0.0098634606980058,0.0051008047451051,0.3544878623437216,0.2998312139300719,0.0205244918101572,1.0,0.4883884173433666,0.3581689917086475,0.1784464103126765,0.954771714614554,0.0,0.5249937983363813,0.0046299455828738,0.0520192371545402,0.7151793242097721,0.0146520146520146,0.0065377912479055,0.054767175521626,0.0048356959214902,0.0046831970833925,0.0175676929116443,0.5354242147916547,0.1538272256405764,Cc1ccc(C)nc1,2,2.126926507,Cc1ccc(C)nc1
6408,0.5736087906778702,0.9363621538002148,0.0115204180605316,0.26179441177457,0.4230606496895064,0.0118621935246749,0.0660273328330004,0.006034055035829,0.3490866400957028,0.3436547555797708,0.0496900265284907,1.0,0.5708779763167574,0.3574487548924149,0.1798138624447319,0.9509304260272964,0.0,0.5515522172220049,0.0104523984842226,0.0705430019935018,0.8556465148123097,0.0125062767852494,0.0183332988140395,0.0926233294639345,0.0140064392381388,0.0060459814369954,0.2040017845505188,0.4880208209059091,0.0784540261125356,CCCC(C)(C)C(=O)Nc1ccc(Cl)cc1,2,1.964778022,CCCC(C)(C)C(=O)Nc1ccc(Cl)cc1
12681,0.5742288462677394,0.755538076949714,0.0209861636216077,0.2743157722455556,0.5442778748708623,0.0362157852837298,0.0112573857817325,0.0554626044522376,0.349142236737426,0.3565474537964245,0.0666872473541497,1.0,0.5366461774477246,0.3572070249595982,0.1767361695372649,0.9498623749032294,0.0060587090966886,0.3835357722269599,0.0190406063109498,0.1096917226253821,0.8556667425158098,0.0432287173116212,0.0332775193592381,0.3191233844563084,0.0631440833157826,0.0323505142534753,0.0348086425185363,0.4880048805019136,0.0890831556135061,CCN1C(=O)CCc2c(OCC(O)CN3CCC(Cc4ccccc4)CC3)cccc21,2,2.625897634,CCN1C(=O)CCc2c(OCC(O)CN3CCC(Cc4ccccc4)CC3)cccc21
5418,0.5961255526124176,0.7723960946035164,0.0192086145806528,0.330566266150243,0.4995584992652225,0.011719501361781,0.0110737958176408,0.0229975392452314,0.3491037428329692,0.4507293885111963,0.0103079165089854,1.0,0.590444108220099,0.3572521616379828,0.2251611008256468,0.950065021913056,0.0,0.375089647971781,0.0174278479193979,0.0580192208525609,0.8557042666146195,0.0639176346999908,0.0335349413785427,0.1939787958872217,0.0645621164202634,0.0312856337049,0.034807332357545,0.4880080818572877,0.1670477473979269,COc1ccc(C=Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1,3,1.507018846,COc1ccc(C=Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1
6163,0.3447764453650519,0.7069455370200163,0.0,0.2904505096598412,0.204328640270571,0.0,0.0660776957692467,0.0060065829364983,0.3472448454013676,0.2808776557228241,9.134120781371808e-05,1.0,0.5964067070658906,0.3596964071696055,0.2724014692524097,0.9614836247390114,0.0,0.6746017006124365,0.0,0.0220150303718308,0.5726714400052281,0.0,0.0110347399689586,0.0129087470659252,,0.0,0.2040105841837197,0.7895721629705958,0.0,C=C(Cl)CCl,1,2.540059521,C=C(Cl)CCl
13228,0.4422538317441518,0.7363320925810575,0.0147667214315406,0.276111458515324,0.4369106232782331,0.0244962839219488,0.0112891205407823,0.0112589689847476,0.3473293177344503,0.4033114104222471,0.0751450832838698,1.0,0.481393541769693,0.3569954454883607,0.1693871886014118,0.9488144329093484,0.0117990747112911,0.5806690058504618,0.013397747885275,0.0,0.855655809970916,0.0136396140627531,0.0112418035815692,0.1873763832284407,0.0556857392195269,0.0282603357094624,0.0348385754595632,0.4879529441783249,0.0,CC(C(=O)O)c1ccc(C2CCCCC2)cc1,1,2.9160000000000004,CC(C(=O)O)c1ccc(C2CCCCC2)cc1
4304,0.6024029322610305,0.7304858379793754,0.025835824145371,0.3465691525711702,0.4646017902027534,0.0244962839219488,0.0110562612491244,0.0255077413366145,0.3473222432761886,0.4235136907149339,9.134120781371808e-05,1.0,0.6186302376440738,0.3572455288360184,0.2278879332826867,0.95004897165043,0.0059250464290919,0.4637638211867844,0.0234406709649611,0.0865446392749989,0.8556597924986195,0.0188198835219952,0.0316848973161427,0.1631397823725323,0.0377642063739026,0.012091962873991,0.0348386076214342,0.4879527027716929,0.1912959749577474,CN(C)c1ccc(N=Nc2cccc(C(=O)O)c2)cc1,2,1.855401609,CN(C)c1ccc(N=Nc2cccc(C(=O)O)c2)cc1
3951,0.9965240730857794,0.934979886172084,0.0266949068667234,0.2810192673763665,0.4962367234107423,0.0680309458995039,0.0660274476518705,0.0185624318637806,0.3489164599961302,0.5835669595992514,0.0094795540330008,1.0,0.798177062200431,0.3572629735654116,0.2933561370416885,0.949957573874606,0.0238718472229765,0.4710769753501632,0.0242201109893859,0.024880933399369,0.9966243990159448,0.021916218546247,0.0543229198251871,0.167892461331653,0.0643190882067819,0.012091962873991,0.2040017882737282,0.4131882740871548,0.1046369208754638,O=C(NC(=O)c1ccccc1Cl)Nc1ccc(OC(F)(F)F)cc1,3,1.679673746,O=C(NC(=O)c1ccccc1Cl)Nc1ccc(OC(F)(F)F)cc1
8344,0.4411051676766682,0.9382112673241982,0.0219244244739602,0.0156296450055059,0.4633407035108668,0.0682079238759071,0.1438053180263195,0.053159262458997,0.3513118325939315,0.3879844914646388,0.0161339162213957,0.7766966131409152,0.7676013463748896,0.3639522894662788,0.2168282361590934,0.8234491581394706,0.0113026467915718,0.5095273719053871,0.0681668791867961,0.1244145486618046,0.854167830700779,0.0103605389184842,0.0779334134769634,0.0210798956867775,0.0145070877644708,0.0060459814369954,0.174936341966543,0.4881530929880501,0.0,COP(=S)(OC)SC1OCCOC1SP(=S)(OC)OC,1,3.058471577,COP(=S)(OC)SC1OCCOC1SP(=S)(OC)OC
12671,0.4419164767691401,0.7432083933040783,0.0275817019339258,0.2761261365646117,0.5272669237482427,0.0590255832975868,0.0114443767461266,0.0244680465751673,0.348907546461231,0.4554274520260686,0.0569382194592989,1.0,0.5333489931776119,0.3570094333820472,0.2280738153821731,0.948885446797579,0.0058740282821991,0.4198083634430337,0.0250246942404051,0.0842686046560849,0.8560897171630066,0.0542424805902861,0.0312912621126884,0.3665069742298397,0.1548427701073859,0.027755711865225,0.0348356251825884,0.4879716201579432,0.0,Cc1ccc(C2CC(=O)C(C(=O)CCc3ccc4c(c3)OCO4)C(=O)C2)cc1,2,1.975918681,Cc1ccc(C2CC(=O)C(C(=O)CCc3ccc4c(c3)OCO4)C(=O)C2)cc1
4212,0.4404627008018253,0.9376366425000874,0.00730814149132,0.0192248614582664,0.2946231170265869,0.0223844605761725,0.1429882173148308,0.0139285615317289,0.3503790058383729,0.4015637294211963,0.0103079165089854,0.8916937248535327,0.8096903798144606,0.3637467160090514,0.206806976248115,0.8269047695173283,0.0058010315657621,0.5340608295649043,0.0216806451033566,0.0311036371654511,0.853549680650886,0.0,0.0306308855790856,,,0.0,0.2040209066275515,0.4882567907879255,0.0,CCOP(=S)(Cl)OC,2,2.396918837,CCOP(=S)(Cl)OC
11083,0.5732447411863608,0.5067453982125402,0.0219640135394603,0.3216517547563427,0.2654883583347613,0.0243535917590549,0.0036904476272864,0.0318770783333222,0.3524258177424204,0.285899043233236,9.134120781371808e-05,1.0,0.5846302179521182,0.3639629384816034,0.0902550797682357,0.982670879987439,0.0,0.498214123244028,0.019927803020779,0.0286317194552897,0.853239043466928,0.0,0.0177031369988587,,,0.0,0.0347571075111261,0.4882129175810691,0.151945344251301,NCCOCCO,2,1.490276664,NCCOCCO
11561,0.4399128649693162,0.7136439754649042,0.00365407074566,0.287452969966836,0.3563337529308295,0.011719501361781,0.0098171199581176,0.0129117818656008,0.3528928011607728,0.285965082137384,0.0492224791221697,1.0,0.4497614344806672,0.3583653024227008,0.137121464666508,0.9554828254845056,0.0,0.5028858015037058,0.0033153140209407,0.0,0.8533583706473435,0.0125062767852494,0.0066783243726702,0.0816947581525491,0.017271424783737,0.0074047847574889,0.0347525687105304,0.4882404390838158,0.0,CC(C)=CC1CC(C)=CCO1,3,1.307458954,CC(C)=CC1CC(C)=CCO1
10623,0.5771613668450046,0.7725998237366359,0.0287733328054791,0.2802345827149331,0.4488270661590205,0.0,0.0077966702986616,0.0193726594955367,0.348902268963443,0.4714090920072475,0.0498729030598057,1.0,0.6282454092083,0.3598640419996048,0.1715673863004999,0.9633777269831784,0.0,0.4783274721105743,0.0261058529839621,0.0594635723931046,0.8559151671178923,0.0432399079420196,0.0396589962118217,0.0514644727312337,0.0864221695984312,0.014566860494877,0.034815570012718,0.4879707585439734,0.2914840682304531,CCC(C)Cn1c(=O)n(C)c(=O)c2[nH]c(C)nc21,1,3.451,CCC(C)Cn1c(=O)n(C)c(=O)c2[nH]c(C)nc21
11763,0.573679976778825,0.7458240063054451,0.0371385023456521,0.2855056254407772,0.4446593085578068,0.0479352866455109,0.0109612937362439,0.03880253582016,0.3490043315169149,0.3689587530362766,0.0090982735100735,1.0,0.6282454092083,0.3572235507976466,0.1692296015556788,0.949853764268043,0.0060587090966886,0.3741499564544717,0.0336955155259423,0.0529704682847307,0.8556721784509761,0.011912857576339,0.0364125420453154,0.1286045719123344,0.0562755487149115,0.0052359735152472,0.0348118677179703,0.4879990533927565,0.1273221901094275,COc1ccc(OC)c(C(O)CNC(=O)CN)c1,0,3.803262459,COc1ccc(OC)c(C(O)CNC(=O)CN)c1
12985,0.9956567916373829,0.7527206156312803,0.0382628318058552,0.2969578912237759,0.5506097480192043,0.0699582710888287,0.066027591804445,0.0424196177918186,0.3526349416244437,0.4704070245256728,9.134120781371808e-05,1.0,0.7487582588302136,0.3572187615685901,0.2777346664417811,0.9499046180943485,0.0057740895981724,0.4070047261051208,0.0347156121477703,0.0,0.9951948531174184,0.0415374925425366,0.0722929593003933,0.2635684314100797,0.1521562194145704,0.0192893146282865,0.2040017912278657,0.4132593787760817,0.1586060298053855,CO/N=C(/C1=NOCCO1)c1ccccc1Oc1ncnc(Oc2ccccc2Cl)c1F,2,2.36062465,CON=C(C1=NOCCO1)c1ccccc1Oc1ncnc(Oc2ccccc2Cl)c1F
8947,0.5958730290825398,0.7469736900010725,0.0173558463152477,0.3533672249433646,0.3906769063488692,0.0,0.0106890829753535,0.0099495211309335,0.354524149943883,0.3362900339886304,0.0103079165089854,1.0,0.5522321173152182,0.3574505806799092,0.2133521261608064,0.9510913622802682,0.0,0.5014130536062011,0.01574684362709,0.0265388823119662,0.7352289867510781,0.030314649776419,0.0198956818155108,0.0857363792336275,0.0190096627068851,0.020033639209972,0.0187944696588504,0.5276041467114734,0.288076359064459,Cc1cc(N)n(-c2ccccc2)n1,2,1.840655518,Cc1cc(N)n(-c2ccccc2)n1
10478,0.3448421270941362,0.7099347947204697,0.0,0.2966282074939845,0.204328640270571,0.0,0.0660907857344689,6.257541731269304e-05,0.3518026819031592,0.2921380480904805,0.0103079165089854,1.0,0.5964067070658906,0.3598375258275247,0.2724014692524097,0.9619043050747984,0.0,0.6758606519006578,0.0,0.0462301942261869,0.5749011470177225,0.0,0.0110347399689586,0.0129087470659252,,0.0,0.204010603465483,0.7897172362686966,0.0,C/C(Cl)=C\Cl,2,1.744,CC(Cl)=CCl
7931,0.4403127878327755,0.7268530358616362,0.0135750905599873,0.2651769144567913,0.3803233271596462,0.035158504085343,0.0072469937645816,0.0386101947621772,0.6720082446088824,0.3259978331872261,0.0460610975317551,1.0,0.5339290519817682,0.360788816976221,0.1538127568122012,0.9672836255512088,0.0,0.4977485679181192,0.0123165891417179,0.0258894014028364,0.853704177632163,0.0460991116475014,0.0193888092746097,0.118092352725825,0.0349164124699611,0.0600257324329645,0.0347729127559897,0.4881903436486415,0.0,C1CC(C2CO2)OCC1C1CO1,2,2.009,C1CC(C2CO2)OCC1C1CO1
7319,0.5760212268459755,0.9391374483944214,0.033112294384291,0.2643278355128754,0.5013194281411618,0.0487071835181099,0.0660274719944943,0.0368103445648295,0.3524453586424655,0.4201128162196944,0.0082645062625279,1.0,0.6798510688307388,0.3569616936934929,0.2568974593018164,0.9485906291645232,0.011474890346377,0.3749492593800861,0.0300425638907347,0.0,0.8537559114680328,0.0606954541664106,0.0436770356437484,0.2104168535152949,0.087122096456591,0.0215902594197152,0.2040017878717364,0.488171594846075,0.1052239488179715,COc1ccc(C2(c3ccc(OC)c(Cl)c3)N=C(O)N=C2O)cc1,3,1.664980255,COc1ccc(C2(c3ccc(OC)c(Cl)c3)N=C(O)N=C2O)cc1
10709,0.574045040752581,0.9390970628201668,0.0116946099487321,0.2585135514712656,0.5121544475770518,0.0235816948864559,0.0115812515303244,0.0375768894484511,0.3491233535041662,0.409175797413346,0.0576803150518898,1.0,0.4980604671991513,0.3568994969173049,0.1681618110877639,0.9483384550069668,0.0053748415262029,0.4131650295298613,0.0106104416228156,0.0286317194552897,0.8565254251400977,0.0089724899003046,0.0195912912254811,0.1951840362124287,0.0217606316467063,0.0139625960406593,0.0348393452640324,0.4879540873402896,0.0506574646729126,CCCC(C(=O)OCCN(CC)CC)(c1ccccc1)c1ccccc1,2,2.217983016,CCCC(C(=O)OCCN(CC)CC)(c1ccccc1)c1ccccc1
4418,0.9974939297638128,0.9582729952913857,0.00365407074566,0.2548634478551956,0.4095746147524189,0.1203430263230246,0.0038019654450213,0.0248997944730417,0.3524197064104295,0.5787416994145633,0.0363461787256772,1.0,0.4516183269953444,0.363900592278505,0.3203698441675265,0.9822382888496344,0.0243876057348999,0.6385862875458881,0.0033153140209407,0.0,0.9975504793716572,0.0,0.0622674063978403,,,0.0,0.0609343264757097,0.4130333329148739,0.0,FC(F)(F)C(F)(F)OC(F)(F)C(F)(F)F,3,1.4048296130000002,FC(F)(F)C(F)(F)OC(F)(F)C(F)(F)F
5888,0.5772490611082153,0.9390977809974944,0.1271165304142995,0.0304705886749133,0.6059271499344032,0.1769889325069192,0.1358129450650401,0.1017407270470452,0.3471735143127011,0.5355737368366683,0.0725125526885229,0.4945760970563472,0.7741896082235655,0.3583379246394556,0.2253728973571568,0.8693230132051225,0.0832242706594608,0.1228267346436385,0.1223792676137281,0.0265388823119662,0.994890750710276,0.1233009221411999,0.1473755712293689,0.2020871418127572,0.1824220939131848,0.0597425787485099,0.1650984478584115,0.487953897879462,0.2007798148794497,NC(=O)c1ccc[n+](C2OC(COP(=O)([O-])OP(=O)(O)OCC3OC(n4cnc5c(N)ncnc54)C(O)C3O)C(O)C2O)c1,2,2.382304516,NC(=O)c1ccc[n+](C2OC(COP(=O)([O-])OP(=O)(O)OCC3OC(n4cnc5c(N)ncnc54)C(O)C3O)C(O)C2O)c1
5099,0.5963556817105438,0.9368628535803708,0.0414497515786139,0.2659817569593679,0.6269229703276712,0.035158504085343,0.0660704331662134,0.0754834988441082,0.3490866936986853,0.453908047915141,0.0661179056041379,1.0,0.6610718102479533,0.3572408145585863,0.2257207559804511,0.9497328133917106,0.0057442031551818,0.3832017250377141,0.0376070832061205,0.2106002941231596,0.8557869229046609,0.1002166953761031,0.0954191629264632,0.4078958855003601,0.0798093533674362,0.0553224406827437,0.2040106011822245,0.4879918045616295,0.2192222693252175,CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O,1,3.343437521,CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O
4220,0.5737017258900885,0.7521300792668429,0.0224826302975118,0.3220194012368155,0.4156048958562675,0.047020697610018,0.0106996762665335,0.0267041231090102,0.3490400460204461,0.4647368963489879,9.134120781371808e-05,1.0,0.6435520886604383,0.3574372181941219,0.2160558148693118,0.9508595880794334,0.006048062309157,0.3858622747190596,0.0203983405470447,0.0308318529378149,0.8566593820665196,0.0220989586662641,0.0322047886240494,0.0967391098848919,0.0456588129002588,0.0097704595929938,0.0348439888304707,0.4879291081307723,0.0771503875019593,CNC(=O)Oc1cccc2c1OCCO2,1,3.220193211,CNC(=O)Oc1cccc2c1OCCO2
1848,0.5769772290738124,0.937949535641606,0.0107009244046794,0.2530284304612119,0.5305049154465145,0.0,0.012564323233169,0.0248638098914518,0.325394849669119,0.3360102184427994,0.0788555612468242,1.0,0.4493620078577787,0.3558860008137135,0.1676987489849623,0.9433951725080432,0.0053748415262029,0.5034202445099581,0.0097088773549325,0.0858951583658691,0.7231031061078962,0.0218107134887634,0.0131182159226245,0.2637416445127958,0.0437712402817806,0.0112819549522427,0.0177829979632588,0.5348755481324723,0.0851469159036549,CC(C)=CCN(CC=C(C)C)CCC(C#N)(c1ccc2ccccc2c1)C(C)C,2,2.686411692,CC(C)=CCN(CC=C(C)C)CCC(C#N)(c1ccc2ccccc2c1)C(C)C
2720,0.4394280237231958,0.7461283035217106,0.008008867950672,0.3325889690408154,0.3899922094279663,0.0126340903972739,0.0116808662115197,0.0052246875684245,0.3548298366951569,0.3417393775262579,9.134120781371808e-05,1.0,0.4710602384416982,0.3566935434931114,0.2474972823930125,0.9473171455292398,0.0,0.5995044977102411,0.0072663924857671,0.024338748829441,0.7122071766774387,0.0167359490870049,0.0058928029216778,0.1471574503439097,0.0345428495674741,0.0130272794573251,0.034735395589123,0.4883122098199803,0.0,Oc1ccccc1-c1ccccc1,2,2.13407761,Oc1ccccc1-c1ccccc1
10679,0.4428580827309192,0.9379696441265972,0.0177200657178487,0.0307404868151292,0.3832072773265654,0.0448711045117825,0.2094113832500205,0.0216708739817276,0.3513464293709955,0.5255926838539242,0.0106506831577035,0.841254323427684,0.8336692496018829,0.364068899067604,0.3296564409873799,0.8698219565640476,0.0148676677054749,0.5518498920537309,0.0196009410750525,0.0622072743309023,0.8550465319734102,0.0,0.0541672461624015,,,0.0,0.5909250748596527,0.48810269768226,0.0,COP(=O)(OC)OC(Br)C(Br)(Br)Br,1,3.406989792,COP(=O)(OC)OC(Br)C(Br)(Br)Br
3196,0.5742736053274455,0.7462398882320944,0.0096993210475266,0.2837845763655144,0.4685809786740295,0.011719501361781,0.0111088695928475,0.0258805895575799,0.3530544311159515,0.3569104227620041,0.0185727532186544,1.0,0.5353431444996499,0.3572190318223548,0.1944824886895785,0.9499559414534128,0.0,0.3898531919934981,0.0088001293080224,0.1059409365694615,0.8537203645116834,0.0225902622139854,0.020542528673715,0.2232062736876136,0.0759316326244481,0.012091962873991,0.0347526702782419,0.4882402409325118,0.1279130171501573,CN(C)CCC1Oc2ccccc2Nc2ccccc21,2,2.282589748,CN(C)CCC1Oc2ccccc2Nc2ccccc21
7003,0.5742296000912981,0.7410525260948868,0.0049367564678635,0.2656489158420366,0.4548057253257813,0.011719501361781,0.0660274093158559,0.032559387698256,0.3524237050146155,0.3526883839106167,0.0489479309358998,1.0,0.5275607593116785,0.3571915239567134,0.1484952862220105,0.9496204380001566,0.0,0.3815268141863382,0.0044790862233077,0.0286317194552897,0.8536008417476587,0.01366484520812,0.0190715869075512,0.1592783489854719,0.0654095241471157,0.0052359735152472,0.2040017856861249,0.4882402943702049,0.0658560550056643,CCOc1ccc(C(CN(C)C)C(C)CC)cc1Cl,1,2.798901646,CCOc1ccc(C(CN(C)C)C(C)CC)cc1Cl
9653,0.5732455967572336,0.7125935109843186,0.0103010748431283,0.2874286043387573,0.3563158419422924,0.0,0.0111811757968042,0.006170181927118,0.3529482999276705,0.2851359047131844,0.0389142321660431,1.0,0.4554610625132194,0.3570413391036628,0.1494813004084573,0.9490440684305932,0.0,0.5886989942623087,0.0093460965140712,0.0264315859727644,0.5763158563840876,0.0125062767852494,0.0056411311242738,0.1053592133340531,0.0140064392381388,0.0060459814369954,0.0174248867195429,0.5357766285398525,0.0965307442298094,Cc1ccc(CC(C)N)cc1,1,2.9977852510000003,Cc1ccc(CC(C)N)cc1
2836,0.4427585404027194,0.9398527694398662,0.0135157069617371,0.0313033850232901,0.2419520091259402,0.0208265225705754,0.1359828655242644,0.0148958639436175,0.3415530782268458,0.3788863290953982,9.134120781371808e-05,1.0,0.6739850956327992,0.360439699430025,0.182088128687462,0.8447527289456688,0.0097643157379881,0.517191626211825,0.0152727142113108,0.051026384755415,0.8550163879847126,0.0,0.0177878883952844,,,0.0,0.1745503817318062,0.4879911769309577,0.0,C=CS(C)(=O)=O,2,2.270028777,C=CS(C)(=O)=O
9942,0.4413944357690258,0.9361392775221812,0.0067578534808685,0.0242270625076791,0.3513905348154075,0.0118621935246749,0.6409918345273986,0.0136897014212927,0.3490414633855999,0.3072935256201737,0.0771878861765633,1.0,0.4853711892066821,0.3613783136232641,0.1289170927544172,0.4899011976582234,0.0080140093253016,0.5113591517147615,0.0061313553995079,0.0280895348853616,0.8556355856134119,0.0,0.0126983047242497,0.0233287394257254,,0.0,0.1399223576332345,0.488021246648378,0.0,CCCCCC(=O)[Si](C)(C)C,3,1.361334905,CCCCCC(=O)[Si](C)(C)C
5263,0.5761319581058066,0.7632743128172266,0.0242245491795166,0.2838127484749445,0.438107845477351,0.0235816948864559,0.008470404902731,0.022430697013424,0.3489016871135199,0.4639174144511225,0.0578631915832049,1.0,0.6222001321103616,0.3593886373850588,0.1844240524139722,0.9604732272975894,0.0059250464290919,0.4146507082612282,0.0219787719329753,0.0816308061766588,0.8565940566383891,0.0276419261339603,0.0324376832141314,0.110531509536629,0.0668855020008918,0.0130761453550481,0.0348440209974202,0.4879125685873843,0.1575299621082279,CCOC(=O)c1cnc2n(c1=O)C(C)CCC2,2,2.032,CCOC(=O)c1cnc2n(c1=O)C(C)CCC2
4684,0.5747184431729322,0.7609064861810847,0.0394386270512084,0.3138525431168298,0.4570229179089452,0.0607120692056787,0.0117020878500945,0.0341723900206512,0.347248795568121,0.4602787065798731,0.0197823962175663,1.0,0.6354133273784294,0.3566187954470677,0.2290491494860704,0.946971760348657,0.0184079887108688,0.4245869671885388,0.0357824033332734,0.0726071999280606,0.8565880179801473,0.0477704748204543,0.0362903616001584,0.161822667676769,0.104054559611827,0.024701211686894,0.0348604778713379,0.4878618213004033,0.0671521847556007,Cc1[nH]c2ccc(O)cc2c1CC(=O)OCC(=O)O,2,1.818306739,Cc1[nH]c2ccc(O)cc2c1CC(=O)OCC(=O)O
2162,0.5747815346249763,0.7358514646962445,0.0106059106474791,0.3147782816281977,0.3999613878277164,0.0118621935246749,0.0040874466108711,0.0678394394236606,0.349145265754626,0.3863044567744538,0.0205244918101572,1.0,0.5490303535306458,0.3636201631569179,0.1139854240132436,0.9815405457614148,0.0,0.5043110394801014,0.009622672006609,0.1717903167317382,0.8556645892556614,0.0115556796277628,0.0271260659391188,0.0338304877830428,,0.0108827665865919,0.0348052207354429,0.4880204406396661,0.2857209438554055,CCN(CC)C(=O)N1CCN(C)CC1,2,2.159623854,CCN(CC)C(=O)N1CCN(C)CC1
2794,0.9964016684237562,0.9374783744636884,0.0147667214315406,0.2612482801911376,0.3179238230503187,0.0679456939064463,0.0051692553084631,0.0237413510908479,0.3472625762268641,0.5420919253471393,0.0183118486678937,1.0,0.7545270865128632,0.3625544832400351,0.2635365721666222,0.9755514868310126,0.0181814674379377,0.5968327676709577,0.013397747885275,0.0,0.9961229092016056,0.0,0.0334501950476061,,0.0072535438822354,0.0,0.0608709176125667,0.4131182706105485,0.0,O=C(O)C(F)(F)C(F)F,3,1.231488029,O=C(O)C(F)(F)C(F)F
5798,0.4422695396471514,0.7265058797275425,0.0104119242265286,0.2899752803111471,0.3657742701286567,0.0235816948864559,0.0067282057101724,0.0127756549743119,0.3490427465940787,0.3920722939433639,0.0686389859456524,1.0,0.4669148854654289,0.3612508045394584,0.1070075998095087,0.969399481895055,0.0,0.4104607124725977,0.0094466694204486,0.0,0.8565193577179283,0.0,0.0122759377721564,0.0305499699643194,0.0145070877644708,0.0,0.0348392688472204,0.4879543653156318,0.0,CCCCCCOC(=O)C(C)C,3,1.361143348,CCCCCCOC(=O)C(C)C
1855,0.5815881300019023,0.7296377387019597,0.0373562422059027,0.3314455043100243,0.4641283090399202,0.035762488610877,0.0107276165562761,0.0162372714673034,0.347297217388239,0.4644799226765439,0.0098403691026644,1.0,0.6871707179548714,0.3574277297144372,0.2576974683090564,0.9510181990294332,0.0109348699261143,0.4347387778712498,0.0338930694491837,0.1565168174898081,0.995201504349594,0.0157544502136308,0.0439828913431955,0.137226675475564,0.0222338363809502,0.011453671630525,0.0349615508123027,0.4852860751666523,0.1889401400417955,O=C(Nc1ccc([N+](=O)[O-])cc1)OCc1cccnc1,0,4.290428956,O=C(Nc1ccc([N+](=O)[O-])cc1)OCc1cccnc1
1056,0.5963068017330186,0.7549143453502709,0.0346641857518953,0.3523414098643507,0.4047472522931997,0.023439002723562,0.0076025785444086,0.034232139366893,0.3524456515272257,0.4283700942022662,9.134120781371808e-05,1.0,0.7158552169636843,0.3601642503070905,0.2150169872005026,0.9645539463850612,0.0,0.3928043963418963,0.0314505845800182,0.0,0.8537657572943185,0.0384937686001659,0.0462586798113129,0.0277427029091172,0.036239423814745,0.0105615162635905,0.0347669837567668,0.4881713249291851,0.4520574233715008,COc1cc(OC)n2nc(N)nc2n1,2,2.277602539,COc1cc(OC)n2nc(N)nc2n1
4695,0.5956972502688116,0.7523685450047056,0.0359112413151487,0.2962261040103837,0.4270286665124618,0.0,0.0660678392758781,0.0154091670751988,0.3544889582176479,0.3791871777039317,9.134120781371808e-05,1.0,0.7158552169636843,0.3571842331019912,0.3087022520765966,0.9495049850383698,0.0,0.5620689490294214,0.032582029776764,0.0463115495032625,0.7348952372500919,0.0308336656798019,0.0434800381876324,0.0929560240249584,0.0894159678076787,0.0076694341023355,0.2040105750534444,0.5276515708114198,0.3732120085391709,Nc1nnc(-c2cc(Cl)ccc2Cl)c(N)n1,2,2.602222821,Nc1nnc(-c2cc(Cl)ccc2Cl)c(N)n1
12249,0.4401158147516115,0.936556854760396,0.00730814149132,0.0256551950583255,0.3731523648714655,0.0219008117552745,0.6409743065747631,0.0230910514654237,0.352465869471077,0.3945809598493376,0.0653009157877059,1.0,0.5240272234563631,0.3608117327890054,0.1339690650051593,0.4905682722149583,0.0084974401027339,0.465690874030025,0.0066306280418814,0.0864485916698678,0.8535327683140823,0.0044862449501523,0.0197383390745902,0.0392661070671372,,0.0222143542724669,0.1399236574890542,0.488260885672006,0.0,CO[Si](C)(OC)C1CCCCC1,2,1.704406544,CO[Si](C)(OC)C1CCCCC1
2092,0.9965967993557177,0.9361524147486352,0.0113541439854312,0.2286787133413415,0.4386921848738424,0.0434494099844974,0.2091795315376242,0.0101390340728975,0.352995943798975,0.5013683802043494,0.009205005846731,1.0,0.8455822906063832,0.3573496643250397,0.4518217605453694,0.9500739435036888,0.0276566014496491,0.5767233005604865,0.0103015391246565,0.0,0.9966646731565828,0.0534290731485759,0.0539079585017937,,0.1578272880352551,0.012526341759891,0.590896543011694,0.4131277127430606,0.1507269510614239,Fc1c(Cl)c(Br)c2[nH]c(C(F)(F)F)nc2c1Cl,0,4.749998517,Fc1c(Cl)c(Br)c2[nH]c(C(F)(F)F)nc2c1Cl
1765,0.5755036073218645,0.7376082951458454,0.0133098438211365,0.2892808153130149,0.4472295210889982,0.011719501361781,0.0660273619054619,0.0258725069857828,0.3526663993605312,0.3386125270091188,0.038263808228407,1.0,0.5975435249449266,0.3572439045212248,0.1857511911069732,0.9499056285728408,0.0,0.5068051692007207,0.0120759325443149,0.1081397432673269,0.8533599954942991,0.017900188080396,0.0260055219797465,0.1590316419575795,0.0391923478606474,0.0060459814369954,0.2040017853455244,0.4882402853295265,0.1417746564277338,CCOC(C1=NCCCCN1)c1ccc(Cl)cc1,1,2.8579385210000003,CCOC(C1=NCCCCN1)c1ccc(Cl)cc1
8894,0.4409341285151407,0.9356486580769956,0.0219244244739602,0.027665179354606,0.441984552349447,0.0680097217182548,0.6409655541019814,0.070597199970755,0.3418486966352793,0.5399179049030078,9.134120781371808e-05,1.0,0.5833616189604306,0.3604377521216113,0.1432844632416026,0.4909011147590904,0.00873915549145,0.4888747294734933,0.0198918841256442,0.0933109114963534,0.8542624360983513,0.0,0.0463383641881781,,,0.0,0.1399243125272768,0.4881716635953365,0.0,C=C[Si](OCCOC)(OCCOC)OCCOC,2,1.948492585,C=C[Si](OCCOC)(OCCOC)OCCOC
6546,0.9956567919908974,0.7622115126869584,0.029470100358281,0.2861869975416071,0.4865675448398312,0.0461635487443613,0.0660692662623639,0.0239842926097164,0.3490853937575368,0.4579534454991596,0.0769038226553214,1.0,0.7139880178074847,0.3586165347565445,0.1958977940168411,0.9565900924920298,0.0183865409772035,0.4117995930780894,0.0267380255383344,0.0,0.9951947926598368,0.0187708746906008,0.0491464124658989,0.0887626947425797,0.1041942393836175,0.0030418257338603,0.2040105810992466,0.4132595150433271,0.1022723172273445,CCCCCCC(C)OC(=O)COc1nc(F)c(Cl)c(N)c1Cl,3,1.689898176,CCCCCCC(C)OC(=O)COc1nc(F)c(Cl)c(N)c1Cl
2035,0.5760826507733758,0.7287955993526595,0.0431006156099685,0.3215165574386062,0.4792429599095454,0.0706023924964739,0.0076140486686175,0.0627259737848579,0.3485111143809173,0.5001317890553212,0.0103079165089854,1.0,0.6708115412983986,0.3601464997172711,0.1812816783755583,0.9645975021967544,0.0117884279237596,0.4008398315724519,0.0391049011332411,0.0576425194774174,0.8567509151275404,0.0103605389184842,0.0577586054722779,0.0824214422089224,0.0349164124699611,0.0036275888621972,0.0348551942491362,0.4878983089573377,0.1732785707679101,CCOC(=O)C(=O)Nc1cc(OCCOCCOC)ncn1,2,2.291854274,CCOC(=O)C(=O)Nc1cc(OCCOCCOC)ncn1
6583,0.4432029051018951,0.9391625037892216,0.0317860606900374,0.0289771863019714,0.4726106984397544,0.0785499787354788,0.1358072095447057,0.0288113273122733,0.3513148333396388,0.5263601512000701,0.0087162269743584,0.6500306493388631,0.7201864388331992,0.3572722892058181,0.211351522259494,0.8682734518526846,0.0211058578935543,0.5301867524477917,0.0358865681291643,0.1463873493356261,0.8553946363472273,0.0115556796277628,0.0636331378460335,0.0912074114891395,0.0190096627068851,0.0060459814369954,0.2040017902321044,0.4879502865857588,0.0,COP(=O)(OC)OC(c1ccc(Cl)cc1)P(=O)(OC)OC,2,2.049522068,COP(=O)(OC)OC(c1ccc(Cl)cc1)P(=O)(OC)OC
11788,0.4420422308543723,0.9679467403500636,0.0140659949721886,0.0633676723768648,0.4620162079996424,0.0311120553616738,0.1356943632055864,0.031909862773936,0.3490869050849658,0.3845554174994239,0.0208701100938252,1.0,0.8073079210814509,0.3588731265278979,0.3932190967537105,0.8497756269417359,0.03700242687924,0.5710697726844756,0.0196620031967816,0.0517788028056728,0.8546317923356119,0.1858567502847691,0.0614205548732743,0.0466574788514509,0.0479013483916122,0.1216904886030956,0.2040473526421709,0.488126058669885,0.0,O=S1OCC2C(CO1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl,1,3.669999389,O=S1OCC2C(CO1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl
4415,0.5742293906820841,0.747496597226986,0.0012826857222035,0.2654484422713642,0.4351409102296181,0.0,0.0660692298112093,0.0258805895575799,0.3524245143269713,0.3217945135428259,0.038731355634728,1.0,0.5320154776432555,0.3571992028900002,0.1742746134822728,0.9495508056242188,0.0,0.5315198672178854,0.001163772202367,0.0984667222057692,0.7117734621216606,0.0154168328399009,0.0183736957071032,0.1467754265240016,0.0701041921780055,0.0052359735152472,0.204010575677117,0.5355400358873025,0.0735696812404109,CCC(C)C(CN(C)C)c1ccc(Cl)cc1Cl,2,2.684539823,CCC(C)C(CN(C)C)c1ccc(Cl)cc1Cl
7694,0.4407706892149969,0.7403059533320674,0.0153170094419921,0.3030872995130342,0.4147529668943372,0.0360730931208359,0.0109705664401769,0.0187703694656722,0.3527088344642979,0.4551109446606848,0.0379892600421372,1.0,0.5255141591653913,0.3572247829493891,0.1748604215900388,0.9498737571613536,0.0,0.419839169132939,0.0138970205276485,0.0289035036829259,0.854164297825427,0.0272792281255062,0.0192069190987069,0.123209358662342,0.0239506741958061,0.0126407582727362,0.034787733890516,0.488167860546539,0.0,OCCCCCc1ccc2c(c1)OCO2,2,2.017569612,OCCCCCc1ccc2c(c1)OCO2
9898,0.4434217184726956,0.7578039384126475,0.0379936261604544,0.3287732367325356,0.4355626801502382,0.0826072781840428,0.008647608788161,0.0241997010826053,0.3488290968345469,0.5300925768232102,0.0394734512273189,1.0,0.610386267080494,0.3592992777229392,0.2332846522210754,0.9597162328736598,0.0351331138751039,0.4551498191522083,0.0344713636608537,0.0561790697707233,0.8578156726938208,0.035536121523511,0.0432081210582654,0.0460968860378987,0.0962106536458378,0.0090689721554932,0.0348963964920476,0.4878196065050046,0.0,CCC(=O)OC1=C(OC(=O)CC)C(=O)OC1=O,3,1.509082391,CCC(=O)OC1=C(OC(=O)CC)C(=O)OC1=O
3033,0.442271304994922,0.9349757522103612,0.0104119242265286,0.2704759306881404,0.3155797524488201,0.0235816948864559,0.0660243528197295,0.0177028828273695,0.3490015071764146,0.4146307876213044,0.0390059038209979,1.0,0.6015734704560353,0.3610914684276485,0.1543177137074371,0.9687225308863012,0.0055595223406923,0.4128264005122849,0.0094466694204486,0.0,0.8566078842988338,0.0,0.0176441284245244,0.0129087470659252,,0.0,0.2040017809567827,0.4879544407707918,0.0,CC(C)(C)OC(=O)CCl,1,2.576866495,CC(C)(C)OC(=O)CCl
3429,0.4423052382756538,0.7078159425287927,0.0104119242265286,0.3006411556724005,0.3797070212097563,0.0235816948864559,0.0084807906377806,0.013284044807376,0.3417711136985646,0.3896024312037632,0.0664126991678798,1.0,0.4720202803063509,0.3595032454700345,0.1209957500234507,0.9610843204520276,0.0,0.4054727706297137,0.0094466694204486,0.0280895348853616,0.8565145080808857,0.0,0.0118528150087164,0.0274336764861999,,0.0,0.0348406079374997,0.4879504915646101,0.0,C=CCCCCCCCC(=O)OC,2,1.825985256,C=CCCCCCCCC(=O)OC
7702,0.5737758294345741,0.9425964171825214,0.1461786654526019,0.0307642061966817,0.6142996655181389,0.2113484438318373,0.1360208492513364,0.1600021835492972,0.3449568045162345,0.4671193619817353,0.102453453038611,1.0,0.7096842431062819,0.3574462517418037,0.2009389108143026,0.8450052531909532,0.1021040515795186,0.528058293710113,0.1416569386325675,0.0497618667987381,0.8556613774629519,0.0176865462444915,0.1381823671096791,0.3062338102055102,0.2091528672476638,0.012091962873991,0.174569770092032,0.487823683709362,0.0545123148192618,O=S(=O)(c1ccc(N[C@H]([C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)S(=O)(=O)O)cc1)c1ccc(N[C@H]([C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)S(=O)(=O)O)cc1,2,2.3901983,O=S(=O)(c1ccc(NC(C(O)C(O)C(O)C(O)CO)S(=O)(=O)O)cc1)c1ccc(NC(C(O)C(O)C(O)C(O)CO)S(=O)(=O)O)cc1
3549,0.4422708192953211,0.7121898505676482,0.0104119242265286,0.3310611934995783,0.371413791999727,0.0235816948864559,0.0111417254865958,0.0060968568336358,0.3473416117028758,0.3922919908852234,0.0302735197050079,1.0,0.5163339811206057,0.3570642996217658,0.1900615128184775,0.949151306945764,0.0,0.4152675832511741,0.0094466694204486,0.0302896683678868,0.8565176594687034,0.0125062767852494,0.012122800619274,0.0939775285529416,0.011514283189158,0.0060459814369954,0.0348392868599108,0.4879543496319792,0.0,CC(=O)OCc1ccc(C)cc1,3,1.340322469,CC(=O)OCc1ccc(C)cc1
10071,0.5747446804714202,0.7471908951433774,0.0202775193491557,0.1126681705511699,0.4478925018338806,0.0235816948864559,0.1358735299155892,0.0253838585132951,0.3490326894698724,0.386093030912169,0.0103079165089854,1.0,0.6647903865826018,0.3572572901226465,0.2312284581117549,0.8450404129584025,0.0,0.375096239725515,0.0285411540741006,0.0551706017672559,0.8556609360706114,0.0372422768660001,0.0318140134221881,0.1086790814303701,0.0812578129010178,0.0358496651746949,0.1745125514405027,0.4880091072719468,0.1350605913337076,CNC(=O)c1sc(-c2ccc(OC)cc2)nc1C,3,1.515764594,CNC(=O)c1sc(-c2ccc(OC)cc2)nc1C
12126,0.582371410806944,0.936186888334931,0.0730774560066509,0.2654181802157453,0.5313204279602552,0.0487231748976842,0.0112496774345889,0.0199701813684584,0.3468503790540606,0.4913483581575801,0.038731355634728,1.0,0.7262445394964997,0.3570764441089335,0.2489430934273281,0.9493277433262882,0.0475029427065383,0.5239546657642042,0.0663026885293007,0.0530777646239325,0.9956727085453522,0.0226717767312494,0.079427007204151,0.161053293552056,0.1048211832590887,0.0097704595929938,0.0350160082114412,0.4852275336741076,0.2198032340586991,CC(C)(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,5.306771253,CC(C)(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
8825,0.439582343855907,0.5427379193456099,0.016017735901344,0.3453021145255682,0.2363822512865371,0.0252681807945478,0.0116516664206357,0.0237443960008886,0.3524087962907183,0.3257099638902886,9.134120781371808e-05,1.0,0.5686047385017109,0.3564396786929619,0.166891816810858,0.9460773268616992,0.0,0.5223641245515595,0.0145327849715342,0.0,0.7111716425346619,0.0,0.0112581581557316,,,0.0,0.0347444947705971,0.4882608532693028,0.0,OCC#CCO,1,2.841531023,OCC#CCO
12402,0.5763827662681511,0.7665042793308633,0.0206575743779568,0.2837005528808332,0.4664795973072042,0.0348811838232726,0.0084797103133757,0.0173924676856315,0.3489020034368463,0.5149061744923217,0.0768121510003667,1.0,0.5793513959919244,0.3593871345659797,0.1580642889708854,0.960471010442284,0.0059250464290919,0.4153255236868592,0.0187424794813311,0.0280895348853616,0.8565940956856156,0.0282886979555156,0.0329782614581341,0.1295573010808634,0.0668855020008918,0.0134469590584442,0.0348440404700931,0.4879125600853916,0.1368966103720404,CCCCOC(=O)c1c[n+](C)c2n(c1=O)C(C)CCC2,2,2.310395707,CCCCOC(=O)c1c[n+](C)c2n(c1=O)C(C)CCC2
12559,0.5742327260059155,0.7278985006109253,0.0481165502088323,0.3045885354682543,0.4757072134721875,0.0742607486384455,0.0065057182084676,0.0957396520840369,0.348888812847397,0.337147234341784,0.0379892600421372,1.0,0.5983510284065835,0.3614100453957602,0.1277823557425192,0.9703075877345744,0.0,0.5008519816929646,0.0436558251468184,0.1707059475918821,0.8558290163289277,0.0,0.0488489993750664,0.0901615114071408,0.0029014175528941,0.0,0.0348262455004342,0.4879708767778249,0.1225583469432296,O=C(CCCCC(=O)N(CCO)CCO)N(CCO)CCO,3,1.709724031,O=C(CCCCC(=O)N(CCO)CCO)N(CCO)CCO
5088,0.5761634382507952,0.7513259839767571,0.0493992359310358,0.2310189607899495,0.4668196658959456,0.0496217725536028,0.2091795054175307,0.0503939769732726,0.3489024408604042,0.4591355105285248,0.0363019469481683,1.0,0.7415280487696122,0.3586002099678484,0.2322937065712284,0.9563309010422224,0.0420813536721971,0.5035562198935349,0.0448195973491855,0.0271096853185327,0.8559004873073335,0.0535177965019536,0.05588771739603,0.1090946378393686,0.1135860380075992,0.0237397774940738,0.590896543209352,0.4879707559041495,0.1325159670858054,O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1/C=C/Br,3,1.639905889,O=c1[nH]c(=O)n(C2OC(CO)C(O)C2O)cc1C=CBr
8756,0.4400401760109615,0.7051280754096201,0.00365407074566,0.2816324508525877,0.2754659032859279,0.011719501361781,0.00712257626707,0.0134201716986649,0.3527276283994804,0.2436543483851159,0.046996192344397,1.0,0.4549299252087643,0.3620454551592855,0.1050752565993125,0.9734120661157812,0.0,0.4889998204000019,0.0033153140209407,0.0311036371654511,0.8533460120069393,0.0089724899003046,0.0062139119309204,0.0365114503477506,,0.0128254634190825,0.034757104589704,0.4882213699488453,0.0,COC1CCCC1,2,1.959305967,COC1CCCC1
9062,0.5740459365277049,0.7286343345714575,0.0049367564678635,0.3174372353756649,0.3754419151059954,0.011719501361781,0.0106807347602739,0.0266521643844036,0.6192056285812871,0.3035088307332372,9.134120781371808e-05,1.0,0.5419926743607152,0.3574511407145447,0.1784560917533137,0.9510923821129944,0.0,0.4775602952152681,0.0044790862233077,0.0821443723099485,0.8532394115130368,0.0103605389184842,0.0140338354360216,0.0591963696329168,,0.0169158592662294,0.0347525492209925,0.4882403807748677,0.1157715782140247,c1ccc(N2CCOCC2)cc1,2,2.244290425,c1ccc(N2CCOCC2)cc1
31,0.574714428454788,0.7299663980441046,0.0209901225281577,0.057668158084152,0.3718093961342937,0.0231261795983608,0.1357078344608335,0.0276886444176552,0.3491376037340739,0.427464084252134,9.134120781371808e-05,1.0,0.6997466075468884,0.3585223543646126,0.2349684876728691,0.8484672793508382,0.0110929921398446,0.2611975028876265,0.0190441982004633,0.0271096853185327,0.9948838522415222,0.0051802694592421,0.0247375521028329,0.0612533319278681,0.0145070877644708,0.0054076901935295,0.1745091608683358,0.4880135956496959,0.1048309664800103,C[S+]([O-])CC(=O)c1ccccn1,3,1.446760022,C[S+]([O-])CC(=O)c1ccccn1
9420,0.4422528555195202,0.9365780890228348,0.0147667214315406,0.2578611823041761,0.340581398112223,0.0244962839219488,0.0081484354713914,0.0112589689847476,0.3473508059225596,0.3980777855810093,0.0576803150518898,1.0,0.499055807033069,0.3599021891904339,0.1308306214778949,0.9629269679088852,0.0112998879552949,0.5804312625535025,0.013397747885275,0.0,0.8556583680074901,0.0122566491390155,0.0112604672274099,0.0238880993846071,,0.0192381951286237,0.0348385428116014,0.4879530406521536,0.0,CC1(C(=O)O)CCCCC1,2,2.277832225,CC1(C(=O)O)CCCCC1
5192,0.574185642698567,0.9368587742508586,0.0446287535382727,0.115954865048247,0.4929782607100392,0.0482206709712987,0.1356454388969231,0.0562006649822686,0.3472123199622008,0.4274127452269302,0.1088348362821524,1.0,0.666558051745681,0.3604045297520918,0.1776299404369565,0.8493478702257128,0.0281288182566415,0.5215811291144816,0.0495788509545446,0.0207670701090875,0.8560067389689436,0.1417281524189275,0.0499836726419725,0.0699177428795546,0.0911474096230867,0.1550098005415464,0.1745017003781219,0.4879009149534791,0.1640181214260662,CC1(C)SC2[C@H](NC(=O)C3(N)CCCCC3)C(=O)N2[C@H]1C(=O)O,3,1.833,CC1(C)SC2C(NC(=O)C3(N)CCCCC3)C(=O)N2C1C(=O)O
182,0.5735988295998584,0.7452035558200235,0.0127714325303351,0.2848019523508965,0.3993603172484958,0.0126340903972739,0.0660273085321225,0.0179482904210992,0.352877323791524,0.3213442871207162,0.0384466847597222,1.0,0.5865110826162571,0.3572448772664304,0.1753582162605495,0.9498814876955718,0.0060587090966886,0.6153968625490284,0.0115874355704818,0.1013748549313168,0.7113069004222342,0.0115556796277628,0.018175876585405,0.1004966877101135,0.0391923478606474,0.0060459814369954,0.2040017837915271,0.4883122006338789,0.0866016489342505,CC(C)NCC(O)c1ccccc1Cl,1,2.681460769,CC(C)NCC(O)c1ccccc1Cl
6091,0.4400436976636341,0.7106917337773564,0.00365407074566,0.3622777696848103,0.2985561108916494,0.011719501361781,0.0106741706944298,0.0072497633910528,0.3527269728762421,0.329621618383037,9.134120781371808e-05,1.0,0.4955915634770945,0.3574631153159102,0.1958539368203825,0.951066137998625,0.0,0.3750940722071525,0.0033153140209407,0.0,0.8535867982146339,0.0063445084526332,0.0062485226820605,0.0392661070671372,,0.0069812980203296,0.0347571538411004,0.4882213254849232,0.0,COc1ccccc1,2,1.465784641,COc1ccccc1
348,0.4402219593481795,0.9361491807009912,0.00730814149132,0.2369059595811466,0.4750114299979321,0.023439002723562,0.0665460569663568,0.0182707692066607,0.352438447334563,0.3497297498089117,0.0144199413340634,1.0,0.6143895211055109,0.35697578060373,0.2643967609863215,0.9486788599782644,0.0037644165305748,0.3745163181703165,0.0066306280418814,0.0,0.8537529471457166,0.0188198835219952,0.029495053798663,0.2016879282172615,0.0484772516451202,0.012091962873991,0.204028189450666,0.4881715948536009,0.0,COc1ccc(C(c2ccc(OC)cc2)C(Cl)(Cl)Cl)cc1,2,1.912299963,COc1ccc(C(c2ccc(OC)cc2)C(Cl)(Cl)Cl)cc1
3974,0.995656148505384,0.7130779510718718,0.0,0.1184420926977223,0.4252229987745918,0.0108623524961243,0.1356454282851871,6.257541731269304e-05,0.3544952100901741,0.3374004920990997,0.0158038869754486,1.0,0.6127976005242298,0.3572739706685085,0.2924110124735172,0.8493221269249006,0.0,0.6085378547080169,0.0090874804691007,0.0685566887661769,0.9951920777723912,0.0250125535704988,0.0184812420641561,0.1648114455428066,0.0191754998287492,0.012091962873991,0.2040017868640288,0.4132596911626987,0.0,Fc1ccc(SCc2ccc(Cl)cc2)cc1,2,1.925554445,Fc1ccc(SCc2ccc(Cl)cc2)cc1
9436,0.5815749916611639,0.7430873693311746,0.0170787228567469,0.329734891979701,0.3902961695763217,0.012180793724421,0.0123715968888707,0.0050394769050991,0.3473818225320235,0.4244863447657828,9.134120781371808e-05,1.0,0.6150712501917793,0.3559620760072096,0.2802453666957695,0.9437777492944642,0.0,0.5243268656144997,0.0154954113611465,0.0530777646239325,0.9952008745596592,0.0222733964948232,0.0180890308775431,0.1370634694369293,0.0239506741958061,0.0112819549522427,0.0349586033141535,0.4852884561731372,0.0972342784259718,O=[N+]([O-])c1ccc2ccccc2c1,2,1.595022488,O=[N+]([O-])c1ccc2ccccc2c1
6350,0.5818330782838197,0.9362183319911572,0.0341574457134939,0.2649937948115943,0.4560307913357354,0.0243615874488421,0.0117529463268024,0.0100163783928855,0.3468509313177099,0.4666073236355566,0.0693810815382433,1.0,0.6275514677538658,0.3565466956367191,0.18002384359119,0.9466890789718082,0.0151484567601174,0.5245531477148764,0.030990822722293,0.0723667655791933,0.9953574510985214,0.0151557201086829,0.0361170767885678,,0.1323839235092896,0.0034008645583099,0.0349775452206776,0.4852275402287722,0.1327770359571102,Cc1c(C)c([N+](=O)[O-])c(C(C)(C)C)c([N+](=O)[O-])c1C,3,1.6472150230000002,Cc1c(C)c([N+](=O)[O-])c(C(C)(C)C)c([N+](=O)[O-])c1C
5922,0.4422967051232689,0.7069590525133349,0.0140659949721886,0.3109094423038622,0.3491861812274848,0.0353011962482369,0.0059216573871216,0.0261332512556642,0.3473364347149673,0.3920032864292164,0.0394734512273189,1.0,0.5141946570716189,0.3619094690080795,0.1165261793264015,0.972820111098517,0.0,0.4128812956398231,0.0127619834413893,0.0591931720508128,0.8565323286459433,0.0,0.0186141006823111,0.0154803218788839,,0.0,0.0348413446221002,0.487939320172932,0.0,CCCCOCCOC(C)=O,2,1.7733339890000002,CCCCOCCOC(C)=O
9162,0.4422532922002187,0.7134962862119335,0.0147667214315406,0.2849747344761785,0.3996142506384408,0.0244962839219488,0.0111874059770095,0.0112589689847476,0.3473061137521291,0.4011662337470136,0.0394734512273189,1.0,0.4960293228111505,0.3570547738317475,0.1710030954837681,0.9491055808438112,0.0059250464290919,0.580742523929626,0.013397747885275,0.0,0.8556540825687672,0.0103605389184842,0.0112923875160887,0.1399724365543528,0.024323623532864,0.0060459814369954,0.0348385601982857,0.487952988267735,0.0,CC(C)Cc1ccc(CC(=O)O)cc1,2,1.922156584,CC(C)Cc1ccc(CC(=O)O)cc1
6346,0.1378637919170808,0.7285524233596581,0.0,0.2879683441884862,0.339655642293069,0.0,0.0106234627574932,6.257541731269304e-05,0.3529546783702704,0.2618103827852066,0.0496900265284907,1.0,0.374577300826533,0.3575753232549533,0.1312192054314444,0.9516548569969004,0.0,0.5925570791326296,0.0,0.0,0.5763318709490042,0.0115556796277628,0.0,0.0912074114891395,0.0190096627068851,0.0090689721554932,0.0026274695107902,0.786339996305282,0.0,CC1=CC=C(C(C)C)CC1,2,1.908988978,CC1=CC=C(C(C)C)CC1
2150,0.575259383575754,0.7566708955147545,0.0224667946713117,0.1157415605174976,0.5399521397281325,0.0237243870493498,0.1357582047699619,0.0660291497428077,0.3489248901126848,0.3725896963368182,0.0569382194592989,1.0,0.6050785081979349,0.3569410897092412,0.1912721776860599,0.8479432459664761,0.0,0.4939012055894308,0.0305274689750543,0.1667220198191919,0.8558467213027655,0.1002671889322601,0.0479468490695928,0.268285101221991,0.0662542441886836,0.0827683691045204,0.1745136363881086,0.4879716182367954,0.1830804338613048,O=C1C2CCCCC2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1,2,2.6904873460000003,O=C1C2CCCCC2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1
9537,0.5765167360059757,0.7620702794036023,0.025127179872919,0.2809530881013491,0.4680191256492825,0.0118621935246749,0.0098909087141774,0.0216284872176407,0.3489019190164555,0.4466496367585305,0.057121095990614,1.0,0.6098498837153592,0.3581534822858125,0.2078856590934928,0.9547407179023804,0.0,0.4743488529138063,0.0227977227420484,0.0806509566098299,0.8558589780140282,0.0334559270315268,0.0328515014539239,0.1753643042351487,0.0729140408028952,0.0235327017382826,0.0348151357322038,0.4879704980336575,0.1973201746029058,Cc1ccn2c(=O)c(C(=O)NC3CCCC3)cnc2c1,1,3.0355418,Cc1ccn2c(=O)c(C(=O)NC3CCCC3)cnc2c1
1368,0.9959616427285184,0.9412087003457604,0.0389873117045072,0.0315899014186831,0.4997904446937382,0.0651330814207295,0.1359124984648401,0.0355543764365394,0.3468365611520272,0.4798264486925558,0.0077001108769722,1.0,0.8750938702965644,0.3574336739318289,0.3013853282006509,0.8464662932972328,0.0436399721796695,0.4083996171717038,0.0383829313410319,0.0,0.9955044123658184,0.0658360407625943,0.0777424544237425,0.0909320492538785,0.08914589208676,0.019205215546112,0.1745499611058704,0.4132078626367935,0.271811153753009,COc1ncc(F)c2nc(S(=O)(=O)Nc3c(F)cccc3F)nn12,3,1.680382658,COc1ncc(F)c2nc(S(=O)(=O)Nc3c(F)cccc3F)nn12
7409,0.9965968287612604,0.9361524147486334,0.0113541439854312,0.2758463940327192,0.4386921848738423,0.0434494099844974,0.0661330122378314,0.0101390340728975,0.3529959437989744,0.5016009332311169,0.009205005846731,1.0,0.7859416198997943,0.3573476303049532,0.4411038684728064,0.9502974591722496,0.0336228032899575,0.5763567592684952,0.0103015391246565,0.0,0.9966646884028896,0.0534290731485759,0.0539079585017937,,0.1578272880352551,0.012526341759891,0.2040194049657946,0.4131277123020982,0.1507269510614239,Fc1c(Cl)c(Cl)c(Cl)c2nc(C(F)(F)F)[nH]c12,0,5.55837111,Fc1c(Cl)c(Cl)c(Cl)c2nc(C(F)(F)F)[nH]c12
3763,0.575058342802137,0.7078140150284686,0.0195292860112037,0.3052053694285518,0.3133655797735309,0.0247454898138484,0.006533830731185,0.0112979892194143,0.3490255823116599,0.3501200372265797,0.0482058353433089,1.0,0.5755260367951167,0.3613709708530065,0.1126143759605741,0.970169258586272,0.0,0.559275894502332,0.0177187909699897,0.0280895348853616,0.8556416335569335,0.0,0.0174681055357796,0.0233287394257254,,0.0,0.034808276545204,0.4876901640080094,0.1278049613351207,CCCCCC(=O)NO,2,1.612701095,CCCCCC(=O)NO
9238,0.4425700533879551,0.7727372715479218,0.0295334428630812,0.2862610462264022,0.4253054020759138,0.0489925678438977,0.0661677097715187,0.0224553625521826,0.3468507355439631,0.4458761404895834,9.134120781371808e-05,1.0,0.7156880484790688,0.3570796030565864,0.4475391785944209,0.9486430576522292,0.0428360703190487,0.586738823114366,0.02679549577055,0.0,0.8558372863785961,0.0167837217366845,0.0460465629399562,,0.206053380450918,0.0034008645583099,0.2040281823438386,0.4878636936709103,0.0,O=C(O)c1c(Cl)c(Cl)c(C(=O)O)c(Cl)c1Cl,2,2.005626594,O=C(O)c1c(Cl)c(Cl)c(C(=O)O)c(Cl)c1Cl
453,0.9965234374954977,0.9361816475331396,0.026924523446624,0.2750082304694983,0.465375768310784,0.044449251013048,0.0109620516599868,0.0110722843636215,0.3491021213283984,0.4684892757435767,0.009205005846731,1.0,0.7322391148255104,0.357223517012432,0.2643728470513529,0.9500196569709884,0.0175160882192648,0.5391478262679805,0.0244284405811677,0.0791003040364345,0.9966174417867218,0.0183824316613022,0.0420711282165188,0.1476040293615154,0.0586042165137669,0.0106436637087767,0.0608763267222382,0.41318841668994,0.1814772011914424,Nc1ccc(C(F)(F)F)c(NC(=O)c2cccnc2)c1,2,2.54598247,Nc1ccc(C(F)(F)F)c(NC(=O)c2cccnc2)c1
5965,0.5741725491865031,0.7051363929333019,0.0163463251449949,0.3150140923798173,0.3198848875664945,0.0,0.00382949693549,0.0447117989200599,0.3527104769359503,0.2330930958084645,9.134120781371808e-05,1.0,0.5061179535012578,0.3637479240801715,0.0948903434796412,0.9825340348817224,0.0,0.5457431249018598,0.0148309118011529,0.1717903167317382,0.7118603799438927,0.0063445084526332,0.0195297559820968,,,0.0121673029354414,0.0175098820213237,0.535559301909808,0.4084571027121496,NCCN1CCNCC1,2,1.78087227,NCCN1CCNCC1
1631,0.6089652219181245,0.7641322642261026,0.0516241414121419,0.3098351921336215,0.5465542996380074,0.0,0.0114636605235149,0.0457446210819012,0.3490855109169074,0.4344807358135744,0.038731355634728,1.0,0.6290585578685262,0.3569145294030645,0.2504908445114692,0.948469986091471,0.0,0.4986950580346525,0.0468382392557604,0.1282154666922174,0.855689828395903,0.0586886574306397,0.0673512673401503,0.3153288700498141,0.135836931736086,0.0218348331133081,0.0348054646053016,0.4880195324425916,0.3727712264196477,CCCc1c(Cc2ccc(-c3ncccc3-c3nn[nH]n3)cc2)c(=O)nc2nc[nH]n12,1,3.139296489,CCCc1c(Cc2ccc(-c3ncccc3-c3nn[nH]n3)cc2)c(=O)nc2nc[nH]n12
399,0.5735990112443663,0.7033606471863579,0.004762564579663,0.2943801079949154,0.4742899890699754,0.0,0.0074540454119779,0.0127861782699873,0.3524240717204639,0.209634831786951,0.191248003095928,1.0,0.3900079692387098,0.3609001024867896,0.0877115188009475,0.9679172142682492,0.0,0.6512740584367855,0.0043210430847147,0.0264315859727644,0.5704763955730867,0.0,0.0064453257897394,0.0257957551963231,,0.0,0.0174592857628998,0.5356919102718563,0.0551460408897349,CCCCCCCCCCCCCCCCCCNC(C)C,2,2.389790941,CCCCCCCCCCCCCCCCCCNC(C)C
920,0.4427423672573995,0.7387687451266766,0.0404956551000613,0.2598965751889039,0.620432265447932,0.0841510719292407,0.0093462971393696,0.0604945920639832,0.3488705413385398,0.403337403342207,0.3218376528594613,1.0,0.4668452942704938,0.3591371986824965,0.1208979379315819,0.9592939945682064,0.0301598828158465,0.4141503841566648,0.0367414378333722,0.0561790697707233,0.8568880547360718,0.0251343803171769,0.0435912663543957,0.2687524475396484,0.0813009894371691,0.0177966784073887,0.0348682805906705,0.4878631498419702,0.0,CCCCCCCCC=CCCCCCCCC(=O)OCC(OC(=O)CCCCCCCC=CCCCCCCCC)C1OCC(O)C1O,3,1.840729287,CCCCCCCCC=CCCCCCCCC(=O)OCC(OC(=O)CCCCCCCC=CCCCCCCCC)C1OCC(O)C1O
11725,0.4399754889874843,0.7161038182558882,0.011662938696332,0.3535838016254017,0.402108096538469,0.0243535917590549,0.0109017393011027,0.0052246875684245,0.3548201656354139,0.3669165567266226,9.134120781371808e-05,1.0,0.5163339811206057,0.3574403940664936,0.2492924041590602,0.9508862478360524,0.0,0.4119339706283476,0.0105817065067078,0.0265388823119662,0.8539573338118354,0.0188507852378826,0.0126851786139753,0.1301863014135157,0.017271424783737,0.0130272794573251,0.0347568854519259,0.4882141917448976,0.0,Oc1cccc(Oc2ccccc2)c1,2,2.186858857,Oc1cccc(Oc2ccccc2)c1
1366,0.5736106776364764,0.7396068341176145,0.0151744888061917,0.2928123887713979,0.3864366309841879,0.0235816948864559,0.0660854166187687,0.0134093286254647,0.3490208285643581,0.4633346556039492,9.134120781371808e-05,1.0,0.7557327043254943,0.3574460786109998,0.2891027164854353,0.9507666732195592,0.006048062309157,0.4243939561396661,0.0137677125051633,0.024880933399369,0.8565206377480548,0.0161929921688284,0.0301810503355054,0.0832281087273516,0.0349164124699611,0.0052359735152472,0.2040106008283193,0.4879501471281161,0.0958955576052523,COC(=O)Nc1ccc(Cl)c(Cl)c1,2,2.063549124,COC(=O)Nc1ccc(Cl)c(Cl)c1
11259,0.6089581219684723,0.7638697380136471,0.0335121439458421,0.3077887642645981,0.5574612119352308,0.0,0.0119850131157674,0.0356681624263163,0.3524256205277707,0.3679023306326027,0.0678968903530615,1.0,0.5466505399664147,0.3565296844423899,0.2212415171839036,0.9465532987917116,0.0,0.4747929604816536,0.030405344731596,0.1287862696987839,0.7360455845333345,0.0575206656761191,0.0479440190992978,0.4148704128957711,0.135836931736086,0.0241183180860422,0.0195481992667955,0.5229658383791039,0.2734718589272955,CCCc1nc2ccnn2c(CCC)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,1,3.163907426,CCCc1nc2ccnn2c(CCC)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
11058,0.574697926494846,0.938876730757166,0.0277519349155763,0.262411254281589,0.4480249354881455,0.0126340903972739,0.0115627531404235,0.0111866301082865,0.3473292426281073,0.3520691961049311,0.0182982050323845,1.0,0.5543853131158842,0.356880297966346,0.2120789114915749,0.9482793485374964,0.0053748415262029,0.6005524669223178,0.0251791454894847,0.024880933399369,0.712246234319863,0.0154752559391633,0.0171751288690623,0.1621233194462439,0.0299713482818298,0.0130272794573251,0.0347355274071831,0.4883116527216908,0.1203725684123086,CC(C(=N)O)(c1ccccc1)c1ccc(N)cc1,2,2.176644632,CC(C(=N)O)(c1ccccc1)c1ccc(N)cc1
3303,0.5749856032520972,0.7457373436023247,0.010206061085928,0.293986064150167,0.3762123301193594,0.0,0.0660835523202879,0.0101390340728975,0.3543469693451672,0.3794492709869173,9.134120781371808e-05,1.0,0.6819447711684015,0.3573567192002516,0.3725010417493452,0.9508074461157976,0.0,0.5306164994102734,0.0092598911657477,0.0,0.7178505312509071,0.0270355746321501,0.0251676289588885,0.0763097468806806,0.0479013483916122,0.0087666730836434,0.2040105999607033,0.5353624842775657,0.2109361385299105,Clc1nc2ccccc2nc1Cl,1,3.008905752,Clc1nc2ccccc2nc1Cl
919,0.1341083466522419,0.5284397398141959,0.0,0.3361087812738627,0.364918723312859,0.0,0.0097202677201982,6.257541731269304e-05,0.3417789183281476,0.2493619032839952,0.038731355634728,1.0,0.3783626748292641,0.3585360908993314,0.1421541392173981,0.9563539773949956,0.0,0.6364925285794991,0.0,0.0,0.4573109507267408,0.0,0.0,,,0.0,0.0024040849631182,0.7878780833248733,0.0,C=CCC=CCC=CCC=CC,3,1.335193031,C=CCC=CCC=CCC=CC
2467,0.4425648627477794,0.7078193647098365,0.0295334428630812,0.377629431999363,0.2919750110318114,0.0489925678438977,0.0085786305674551,0.0224553625521826,0.3468175166469633,0.4360094360949921,9.134120781371808e-05,1.0,0.6176325084941635,0.3593508610481233,0.2390142074767838,0.9601214999242677,0.0118500928581839,0.5851362521948218,0.02679549577055,0.053162224019951,0.8558322623222401,0.0,0.0223806190617168,0.0365114503477506,0.0048356959214902,0.0,0.0348562846042766,0.4878636888450749,0.0,O=C(O)/C=C\C(=O)O,2,2.215,O=C(O)C=CC(=O)O
11137,0.5787915197529163,0.9414230660719912,0.1022427205605811,0.0320192726506615,0.649050711230578,0.0641810172885227,0.1359586026387124,0.0697474076352788,0.3449566427629493,0.4602639432330733,0.034971913519203,1.0,0.7090691237656856,0.3568426020069348,0.2455434437515746,0.8461013239669074,0.0298045866342459,0.5632548156468504,0.0987841453996874,0.1567871725080558,0.8553517406170931,0.0609673998563579,0.130310818354645,0.4771868855248343,0.1972724565194569,0.0293014642453304,0.1745611068333648,0.4878236837962093,0.2764561612843331,CCNc1nc(Nc2ccccc2)nc(Nc2ccc(C=Cc3ccc(Nc4nc(NCC)nc(Nc5ccccc5)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)n1,3,2.026340384,CCNc1nc(Nc2ccccc2)nc(Nc2ccc(C=Cc3ccc(Nc4nc(NCC)nc(Nc5ccccc5)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)n1
9617,0.4395938269641744,0.7399255165477376,0.016017735901344,0.3013150638155403,0.4109958038183787,0.0252681807945478,0.0109789179324585,0.0103867997195363,0.3526355144968037,0.3635149170486199,0.0671547947604707,1.0,0.4785373728872386,0.3572182003893048,0.1465740818432301,0.9498221346873708,0.0,0.6215180328339639,0.0145327849715342,0.0265388823119662,0.7123964146965387,0.0161929921688284,0.0117157485801902,0.1147965251736925,0.0239506741958061,0.0052359735152472,0.0347446831425007,0.4882608159780638,0.0,CCCCCCCc1ccc(O)cc1O,2,2.204748003,CCCCCCCc1ccc(O)cc1O
6635,0.5760757399150076,0.937799156293879,0.0858647241631861,0.248555153823346,0.6531717424043629,0.1807573636589734,0.0087152174752928,0.1766560645373248,0.3489997070341449,0.4223141341846366,0.2644832032253054,1.0,0.5576257141158161,0.3599209615466222,0.1308476715162184,0.9631404020400716,0.1009974700791426,0.4161318596396854,0.0779044916578365,0.1943965993975377,0.8568041146572813,0.0347119811141444,0.1078124795366776,0.2287070711573507,0.4099544086328304,0.0130272794573251,0.0349103142066767,0.4876986480878156,0.0435494083012206,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=NOCOCCOC)C(C)C(O)C1(C)O,2,3.003677459,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=NOCOCCOC)C(C)C(O)C1(C)O
4842,0.575842559464548,0.9349743798823728,0.0315683208297868,0.119061778987857,0.4732364696197055,0.0360730931208359,0.1356417313102326,0.0657209882837821,0.3532107471325988,0.4206423206258197,0.047921164468303,1.0,0.6601544533290404,0.3610529760815333,0.1540815585011155,0.851207294297926,0.0060587090966886,0.4061551559923387,0.0387852229665415,0.1101266108561084,0.8536709181904929,0.0230495558237507,0.0534009990643057,0.0730996365311597,0.0190096627068851,0.0213366812867356,0.1745147106695956,0.4881903482404359,0.24568956331516,CC(C)(C)NCC(O)COc1nsnc1N1CCOCC1,2,2.488280419,CC(C)(C)NCC(O)COc1nsnc1N1CCOCC1
4613,0.57424774284323,0.7422345748385191,0.0142283101407391,0.2694372948579397,0.5190364657920208,0.0243535917590549,0.0112193403123138,0.0610603666221217,0.352588628946172,0.3327913512201465,0.047921164468303,1.0,0.5220032273240748,0.3572169577633797,0.1656903292028826,0.9498621708724344,0.0,0.3815269316756366,0.0129092509114419,0.1431585972764485,0.853601679965801,0.0270964880054891,0.0274833187393871,0.2274691241796433,0.0358835570726473,0.023910046043917,0.0347568468614705,0.4882141771784284,0.1038230844591929,CCC(O)C(c1ccccc1)N1CCN(CCOc2ccccc2C)CC1,2,2.721364201,CCC(O)C(c1ccccc1)N1CCN(CCOc2ccccc2C)CC1
8883,0.4395880271886454,0.9349753220672652,0.016017735901344,0.2646818042560668,0.2941765895923176,0.0252681807945478,0.007148419022432,0.0222192265016964,0.3524368514548647,0.2637097522630188,0.0574873158318387,1.0,0.4834678753255075,0.3607831886824809,0.0910319000786499,0.96719696793747,0.011618231437381,0.6746203093394747,0.0145327849715342,0.0280895348853616,0.7121903103412816,0.0,0.0111092171495135,0.0129087470659252,,0.0,0.0347445875982662,0.4882608297412025,0.0,CC(O)CC(C)(C)O,2,1.4128031909999998,CC(O)CC(C)(C)O
10167,0.5742308536387448,0.727958413689237,0.0012826857222035,0.3585988638120983,0.3203385613453064,0.0,0.0106773894252621,0.0143113477691795,0.3530655754008465,0.3002945074117866,9.134120781371808e-05,1.0,0.4751170418987293,0.3574510747080608,0.165894862687515,0.9510922557414224,0.0,0.4636230758352473,0.001163772202367,0.0865446392749989,0.7127334581807829,0.0051802694592421,0.0066707730295636,0.0392661070671372,,0.0069812980203296,0.0175205271049164,0.535540031125272,0.1395165729158984,CN(C)c1ccccc1,2,2.105261183,CN(C)c1ccccc1
6059,0.4422717258081377,0.7118342831792551,0.0104119242265286,0.2874113801522538,0.3854135866480576,0.0235816948864559,0.0109482348418507,0.0122672651412479,0.3473444092137137,0.3917509751044593,0.0390059038209979,1.0,0.5055086404785324,0.3572461061875004,0.1794735031880835,0.9500437420666428,0.0,0.4116287453128758,0.0094466694204486,0.0583792032532485,0.8565464516159935,0.0063445084526332,0.0120359170228889,0.0812606285304371,0.017271424783737,0.0069812980203296,0.0348393050258688,0.4879543481990123,0.0,CC(=O)OC(C)Cc1ccccc1,3,1.37592198,CC(=O)OC(C)Cc1ccccc1
6503,0.5759318922870558,0.9378244421431,0.0459708228587264,0.2504540622861623,0.5121754600376421,0.0839271056995019,0.0096658388396242,0.0716818992485025,0.3488903297384608,0.4360696043964097,0.0656604808865529,1.0,0.5997076049234406,0.3585627433098888,0.1774111040558774,0.9563960936245478,0.0465091815972563,0.2235119342101081,0.041709021030513,0.1027408933430987,0.9951920753414938,0.0744129104564117,0.050428893723641,0.2198382461365578,0.1040940492167672,0.0665450174858056,0.0348683614617141,0.4876793897553885,0.0560949751569468,CC=C1CC(C)C(O)(CO)C(=O)OCC2=CC[N+]3([O-])CCC(OC1=O)C23,0,3.88389555,CC=C1CC(C)C(O)(CO)C(=O)OCC2=CC[N+]3([O-])CCC(OC1=O)C23
9512,0.4423114410674844,0.937856536871695,0.0220748629228607,0.0157236838773956,0.3523074010284736,0.0468807444981213,0.1437060420159959,0.0314488185820823,0.347286540469241,0.4116870439918244,9.134120781371808e-05,0.8917854874002964,0.7775970118539306,0.3638788751457618,0.2205158345900469,0.8235003868908156,0.0115763698248778,0.526088537206925,0.0441658734577324,0.0622072743309023,0.8556790053807334,0.0,0.0429899003213659,0.0129087470659252,,0.0,0.1749161472554515,0.487926088532021,0.0,COP(=S)(OC)SCC(=O)O,2,1.936955854,COP(=S)(OC)SCC(=O)O
7484,0.3448377506612325,0.5144258157396895,0.0,0.3021630606815653,0.1572283478293697,0.0,0.066089966892334,6.257541731269304e-05,0.3514574203671539,0.2978519396318385,9.134120781371808e-05,1.0,0.6176325084941635,0.3607649351373956,0.3612174908061487,0.9663228248902096,0.0,0.7116965969390686,0.0,0.0484303277087121,0.455403235142522,0.0,0.0110001057902603,,,0.0,0.2040106022770309,0.7911669494338305,0.0,ClC=CCl,2,1.894853978,ClC=CCl
8450,0.5750536723200848,0.9412224896604204,0.0103327460955284,0.0285576700229503,0.4105700928849626,0.0112944136475237,0.1357414804560694,0.0523971455498465,0.351695341552909,0.3808466137919499,0.0574868490532442,0.8961583256864544,0.6290591925646464,0.3625012151447242,0.1436971250198428,0.870169473964619,0.0075377655132853,0.5365997402753877,0.0128984752429015,0.1651899162841626,0.8536881093858182,0.2401017170452898,0.0340490441868659,0.0461055570120924,0.0108803158233531,0.4824974538825149,0.1650801435039072,0.4881797331951385,0.2784154396737545,CC1CN1P(=O)(N1CC1C)N1CC1C,1,3.199378022,CC1CN1P(=O)(N1CC1C)N1CC1C
3534,0.1298922262311284,0.9378337092287332,0.0,0.0803767384551937,0.5427897800579892,0.0,0.1413630234273585,0.0202741310183455,0.3524195928034357,0.2542002335620359,0.1925607657337515,1.0,0.4993991092077653,0.3598864812068819,0.1530105951111104,0.8261858408698793,0.0,0.6744447654362365,0.0726998437528061,0.0874685474014006,0.5723575500927612,0.0,0.052875570110453,,,0.0,0.1759460559677049,0.7900272568281321,0.0,CC(C)(C)CC(C)(C)SSSSCC(C)(CC(C)(C)C)SSSSC(C)(C)CC(C)(C)C,2,2.213442244,CC(C)(C)CC(C)(C)SSSSCC(C)(CC(C)(C)C)SSSSC(C)(C)CC(C)(C)C
11782,0.9956565492723148,0.7726654219685928,0.0321859102515885,0.2289900452111049,0.5142369057562418,0.0353586364180732,0.2091795837553806,0.0204925944073868,0.347187623295712,0.4584342639990584,0.0194060536876056,1.0,0.7921002676426613,0.3568723440939934,0.3151832352632016,0.9482035889451184,0.0293609724982174,0.474481907862181,0.0292020617445807,0.0658786108936332,0.9951936450536404,0.044803052487569,0.0557627002717637,0.2676930781501038,0.1392998047737882,0.0131926386771424,0.5908965440956448,0.4132594826654489,0.1075929926358865,O=C(O)Cn1c(=O)n(Cc2ccc(Br)cc2F)c(=O)c2ccc(Cl)cc21,2,2.016679471,O=C(O)Cn1c(=O)n(Cc2ccc(Br)cc2F)c(=O)c2ccc(Cl)cc21
9558,0.5912023476274089,0.7270460778999811,0.0415130940834141,0.3802508288404814,0.3346336520253554,0.0237243870493498,0.000547599119083,0.0244439232048826,0.3417918369292166,0.4257551149913851,9.134120781371808e-05,1.0,0.7545341385729514,0.3665959313494312,0.1909566731486626,0.9955627522901546,0.0119727947494655,0.5808288222686886,0.0376645534383362,0.0308318529378149,0.8586299968765108,0.0,0.0417778464430811,,0.0072535438822354,0.0,0.0349024608304116,0.4858756406593197,0.4668846434707602,CN(N=O)C(=O)NC(N)=O,1,2.511455537,CN(N=O)C(=O)NC(N)=O
8493,0.5736087522135398,0.9378571145795032,0.0224826302975118,0.0157235782270644,0.3951354266635917,0.0459661554626285,0.1437061029586573,0.0402151745656687,0.3490861235061338,0.3783507615760155,9.134120781371808e-05,0.8939379259503617,0.7764872826519292,0.3638436282217569,0.1846228371299307,0.8235003284245562,0.0056513233957859,0.510812495000512,0.0445358380776206,0.0933109114963534,0.8556813896441258,0.0,0.0503343190441567,0.0182557251738753,,0.0,0.1749161503999803,0.4879968945195494,0.0871234592564471,COCNC(=O)CSP(=S)(OC)OC,2,2.635632842,COCNC(=O)CSP(=S)(OC)OC
5342,0.5742213706812838,0.7279675636546487,0.002565371444407,0.0951778117567613,0.4191781412443091,0.0,0.1390933511756876,0.0451681782258845,0.3488850522256192,0.3043337075153035,0.0409576424125007,1.0,0.6111465337168585,0.3636214090344246,0.180897017840922,0.8341032487041048,0.0,0.489594340978735,0.043555252240441,0.1145268778211588,0.712997984542022,0.0,0.0387092756339439,0.0326568339738715,0.0048356959214902,0.0,0.1753685912259276,0.5355376703903794,0.1637724966935933,CCN(CC)C(=S)SSC(=S)N(CC)CC,2,1.854995627,CCN(CC)C(=S)SSC(=S)N(CC)CC
5694,0.4414729216673667,0.7403031232034318,0.0140659949721886,0.3382247490976369,0.3612066877861666,0.0353011962482369,0.0109209534332279,0.013284044807376,0.3418442034823728,0.4552617610010495,9.134120781371808e-05,1.0,0.5781563482041545,0.357246788027753,0.2686910725874602,0.9499566191756154,0.0,0.4198633222270997,0.0127619834413893,0.024338748829441,0.8547109126566176,0.0272792281255062,0.0192669855383275,0.1053592133340531,0.0239506741958061,0.0126407582727362,0.0348117319135185,0.4879972414727426,0.0,O=Cc1ccc2c(c1)OCO2,2,1.745112399,O=Cc1ccc2c(c1)OCO2
6054,0.5815761807740325,0.7359265293122588,0.0379025713098042,0.3376437385967309,0.4353188244314804,0.0593441834973329,0.0111274692046687,0.0314824156852257,0.3472272725136838,0.4517302802640391,9.134120781371808e-05,1.0,0.6737472210685641,0.3570660897376218,0.2493430720997391,0.9491466537801742,0.0167369004751411,0.4091733957105387,0.0343887502020437,0.0530777646239325,0.995201581951366,0.0103605389184842,0.0420136808547628,0.1073993785537312,0.0661023255532077,0.0052359735152472,0.0349653298655775,0.4852841451995218,0.0743338476516378,COC(=O)c1cc(C(=O)OC)cc([N+](=O)[O-])c1,3,1.378730309,COC(=O)c1cc(C(=O)OC)cc([N+](=O)[O-])c1
3843,0.5741991043281367,0.937428351251629,0.0589045705576119,0.0312674681575396,0.5425967377884775,0.0955501582637721,0.1357616501345383,0.0990967573242655,0.3488187519522779,0.5318096047465094,0.118761828891284,0.7743793447119502,0.7039559772968025,0.3607751065844515,0.162322372960003,0.8490447720288999,0.0487294906294725,0.5177171745838753,0.0660548481528707,0.0286317194552897,0.8557013640003829,0.0428038195778991,0.0807831235047818,0.1035039379139988,0.2101600550229656,0.0415062550541217,0.2040017942547025,0.4879603276097957,0.0838280457033209,CCCC1CC(C(=O)NC(C(C)Cl)C2OC(SC)C(OP(=O)(O)O)C(O)C2O)N(C)C1,2,2.440340108,CCCC1CC(C(=O)NC(C(C)Cl)C2OC(SC)C(OP(=O)(O)O)C(O)C2O)N(C)C1
8083,0.4422526547685173,0.7069586131441568,0.0147667214315406,0.3015778198188751,0.3318543912398896,0.0244962839219488,0.0068202662134346,0.0112589689847476,0.3473368216284622,0.3931935932008408,0.0671547947604707,1.0,0.4827784193909291,0.3611643618914798,0.1098317937321032,0.9691661837176114,0.0059250464290919,0.5803299026145416,0.013397747885275,0.0280895348853616,0.8556536715557643,0.0,0.0112302664742774,0.0258710025613917,,0.0,0.0348385405069057,0.4879530434637458,0.0,CCCCCCCC(=O)O,2,1.774654009,CCCCCCCC(=O)O
4268,0.9961877678975296,0.9378595056230332,0.0140659949721886,0.0244088998046806,0.4193895065387268,0.0662659317120693,0.1391437861660232,0.0192356453485192,0.3515767545201504,0.4594210070279099,0.029998971518738,0.8479931732698726,0.7844829475957368,0.359768412777252,0.186820336270074,0.8419627549623089,0.0249396720830351,0.5414269348689074,0.0253731075232125,0.0532568719594996,0.9959996402046092,0.0,0.0497217413297778,0.0297347368891403,0.0145070877644708,0.0,0.1745771093140377,0.4131632208176977,0.0,CCOP(=O)(OCC)SCCC(F)=C(F)F,1,3.611898165,CCOP(=O)(OCC)SCCC(F)=C(F)F
10791,0.6057676104588323,0.7296047089494955,0.025835824145371,0.348683408507168,0.3993929781233188,0.0244962839219488,0.0109151929611719,0.0305711760750408,0.3473235654288895,0.4222993927800269,9.134120781371808e-05,1.0,0.6664890879631344,0.3572462315632914,0.205319795221843,0.950051188728282,0.0059250464290919,0.5183539807440203,0.0234406709649611,0.0616637058756298,0.8556593225694907,0.0094099417609976,0.0311271885581947,0.0912074114891395,0.0190096627068851,0.0060459814369954,0.0348385788470598,0.4879527965153795,0.2659068803424028,CN(C)N=Nc1ccc(C(=O)O)cc1,1,2.7808706310000004,CN(C)N=Nc1ccc(C(=O)O)cc1
1101,0.4422708861468649,0.7114497063148315,0.0104119242265286,0.3091403127692574,0.4629360563241064,0.0235816948864559,0.0113395693020632,0.0127756549743119,0.3491599407735718,0.4138449782411997,0.0190403006249754,1.0,0.4850929061857836,0.357077808146455,0.2173022086130476,0.9492158924898124,0.0,0.414045690879753,0.0094466694204486,0.0265811120099755,0.8565207008256939,0.0126890169052664,0.0124875764699264,0.1512828659597824,0.0088235038151023,0.0139625960406593,0.0348393097864572,0.4879542533591349,0.0,O=C(C=Cc1ccccc1)OCCCc1ccccc1,3,1.550375132,O=C(C=Cc1ccccc1)OCCCc1ccccc1
9658,0.574156998822944,0.9352100469946004,0.0257606049209208,0.2731986946410348,0.4569158886550978,0.0588828911346929,0.0107053648278883,0.0301213559821489,0.3472405967447139,0.4720135943269838,0.0392804520072678,1.0,0.6264152217191581,0.3574375165727314,0.207213661915278,0.950863432845054,0.0176556469590065,0.4186939338264444,0.023372425064205,0.1217008580414755,0.8567797412647957,0.0514704013165773,0.038435845132116,0.0688522913127859,0.056942298091203,0.0191901754672374,0.0348518531786977,0.4879041873241722,0.0675847829621505,CC(=O)N(C)C(=O)Oc1cccc2c1OC(C)(C)O2,1,2.918529973,CC(=O)N(C)C(=O)Oc1cccc2c1OC(C)(C)O2
9304,0.574079991402715,0.7290108861568669,0.0263504819968724,0.2856178327301757,0.4540288624447808,0.0244962839219488,0.0660643727791318,0.0424865832186631,0.3472827522961833,0.4145058496074046,0.0184810815636996,1.0,0.6696793300654273,0.3572256589579924,0.1998405922391952,0.9499825435167064,0.0119220905913562,0.4761806558654677,0.0239076166017133,0.1335915457694328,0.8556560295379386,0.0094099417609976,0.0357269416193368,0.1415205185594665,0.0305022958324329,0.0060459814369954,0.2040105757190685,0.4879527591414885,0.1295221336516948,NC(Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O,0,4.370648292,NC(Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O
6526,0.5745861083711332,0.7548554470643386,0.0177398602505987,0.2907139373694988,0.5273296476012965,0.0235816948864559,0.0112631184644284,0.0490833294390448,0.3491716200887763,0.3755524939538023,0.0478294928133482,1.0,0.5523682193004095,0.357070206072011,0.1848219679088984,0.9491674595240146,0.0,0.3814237613177216,0.0160952569098974,0.1308218699688306,0.8556711255231463,0.0699638526776647,0.0343397395021404,0.2484600346341237,0.0798640831359795,0.0487582022333834,0.034806917386784,0.4880099064509247,0.1451348703149188,CCN1C(=O)c2ccccc2C1Nc1ccc(OCCN2CCCCC2)cc1,2,2.737231553,CCN1C(=O)c2ccccc2C1Nc1ccc(OCCN2CCCCC2)cc1
5261,0.5736782908897136,0.7589738731690098,0.0647202042795779,0.2628452027986381,0.5843561359902537,0.1069608699430977,0.0106082978573762,0.0752913211738769,0.3471170191303696,0.4645513367898516,0.0959343310387019,1.0,0.5916667300246884,0.3579278546456824,0.1760532135486943,0.9531664892397346,0.0535010397019835,0.3809595819885724,0.0587202097663475,0.1634397447986149,0.8568936856785864,0.0164348911815596,0.0670258533612208,0.314195305536375,0.3319391814822758,0.0039269801364354,0.0348756018658166,0.4878891584664416,0.0581688374402528,COC1=C2CC(C)CC(OC)C(O)C(C)/C=C(\C)C(OC(N)=O)C(OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O,2,2.351,COC1=C2CC(C)CC(OC)C(O)C(C)C=C(C)C(OC(N)=O)C(OC)C=CC=C(C)C(=O)NC(=CC1=O)C2=O
7758,0.5744800519989786,0.7258699012285337,0.0140541182525386,0.2857206615116944,0.4997989878532813,0.0126340903972739,0.0074467084272806,0.0429376105111338,0.3524255218593231,0.260572092849861,0.1709977290248996,1.0,0.4524748831039812,0.3608996522868333,0.0975545734123771,0.967915892462976,0.0,0.5598961374113967,0.0127512077728488,0.0858951583658691,0.7121314590852935,0.0155408083777263,0.0197469819487763,0.0475195747163472,,0.0198691224917996,0.03473534591789,0.4883120609859583,0.105640801869,CCCCCCCCCCCCCCCCCC1NCCN1CCO,2,1.969983303,CCCCCCCCCCCCCCCCCC1NCCN1CCO
8535,0.5760915778906452,0.94049313091937,0.0286585245155288,0.0205482573820594,0.5019836758410787,0.0462153613545281,0.1429097636502047,0.0466622794630391,0.3490423110535448,0.4831591047416909,0.0695639580695584,0.880423141560533,0.7217299243911652,0.3604705534096807,0.1725378661379233,0.8270219907110498,0.0126412114032163,0.5339558887770092,0.059226666187748,0.0479207204105504,0.8568736994712371,0.0196557707098331,0.0724412692933057,0.0128037148962707,0.0048356959214902,0.0121673029354414,0.1748353560791538,0.4876635130250787,0.153423345414682,CSC(C)=NOC(=O)NCSN(C(C)(C)C)P1(=S)OCC(C)(C)CO1,3,1.729943957,CSC(C)=NOC(=O)NCSN(C(C)(C)C)P1(=S)OCC(C)(C)CO1
9442,0.5742430870852167,0.7370761051688294,0.0295967853678813,0.3018525498503719,0.4632475041703273,0.0474487740986997,0.0087406841688488,0.0470869774681791,0.3488766081427614,0.396270565355152,0.0379892600421372,1.0,0.6366369141716723,0.3593655268903984,0.2087168624494006,0.9602435322961854,0.0,0.5300602411111914,0.0268529660027657,0.1635878869504815,0.8561989771671569,0.0493046735446788,0.037933257099703,0.1295979194370125,0.0159671161305374,0.0247175248804019,0.0348344582570077,0.4879701371692063,0.1364816221987391,O=C1C=CC(=O)N1CCCCCCN1C(=O)C=CC1=O,2,2.701005621,O=C1C=CC(=O)N1CCCCCCN1C(=O)C=CC1=O
2810,0.442333142621836,0.7520958875927309,0.0344385280785447,0.3201079417911348,0.4124214414821116,0.0614839660782777,0.0109407920017233,0.0282619914276474,0.3491179522855139,0.4389734280792043,0.0197823962175663,1.0,0.585007456738263,0.3572264777646451,0.201230256369553,0.9497955645992838,0.0230456942667448,0.4145980316577995,0.03124584687775,0.0,0.8565248408882434,0.0174717961865183,0.0298669821885762,0.0959963559846312,0.0737783374074686,0.0045344860777466,0.0348449423944562,0.4879263209926456,0.0,CCCOC(=O)c1cc(O)c(O)c(O)c1,2,1.864349428,CCCOC(=O)c1cc(O)c(O)c(O)c1
4391,0.5818504600870023,0.7307781371162605,0.0427047249549674,0.3303687099115503,0.4805403272668733,0.0363302947025227,0.0111447459007486,0.0162986251499161,0.3468505775752808,0.4287585010368748,0.0098403691026644,1.0,0.6936796679154892,0.3572428908179242,0.268115705431167,0.9500887587420382,0.0097736152339144,0.4683725425991461,0.0387457121818932,0.106155529247865,0.9953581058924016,0.0188198835219952,0.0495689393841442,0.1551963354908528,0.0171993991431168,0.012091962873991,0.0349794551552001,0.485227536951996,0.172217544935305,O=[N+]([O-])c1ccc(C=NOCc2cccc([N+](=O)[O-])c2)cc1,2,2.478938589,O=[N+]([O-])c1ccc(C=NOCc2cccc([N+](=O)[O-])c2)cc1
4664,0.4421268053437568,0.9376366425000874,0.0184207921772006,0.0296364359750283,0.2946231170265869,0.0345934632591891,0.1357930758708755,0.0179170328092186,0.3503790058383729,0.4238796746976652,0.0205244918101572,0.8548475329992234,0.6132783154249699,0.3637467146396482,0.1228149268321213,0.8681919695601344,0.0075394442534882,0.5429545000784273,0.0202367055189382,0.0269568595487852,0.854158720993798,0.0,0.0245738805228799,,,0.0,0.1650821822523958,0.4881275800974298,0.0,CCOP(=O)(O)CC,2,1.815509199,CCOP(=O)(O)CC
1670,0.5736088482688773,0.7283771431861326,0.0151744888061917,0.2985563196215599,0.3993984594613206,0.0235816948864559,0.0660278195404323,0.0132212430095692,0.3470573426091444,0.3822464685183648,9.134120781371808e-05,1.0,0.6754587963910964,0.3574387453555516,0.2431514571262269,0.9509908502703344,0.0058633814946676,0.3751181303908405,0.0137677125051633,0.024880933399369,0.8556603838763717,0.0103605389184842,0.0243163008311745,0.0875427469283028,0.0305022958324329,0.0060459814369954,0.2040017839824942,0.4880091486211406,0.0894030839189963,C=C(Cl)C(=O)Nc1ccc(OC)cc1,1,3.411800317,C=C(Cl)C(=O)Nc1ccc(OC)cc1
1689,0.5755130871431822,0.9377844721836032,0.0133098438211366,0.2659099550390171,0.4779633677767291,0.011719501361781,0.0660274495407347,0.0127657981181328,0.3526431408814988,0.3775657595098411,0.0287893285198262,1.0,0.5993680163588606,0.3569519857836509,0.2332355794737258,0.9485566295402912,0.0055595223406923,0.4238345008198058,0.0120759325443149,0.0749432689585523,0.853970562604226,0.0333325717962751,0.026192826708346,0.18105347295693,0.0562755487149115,0.0147009118470518,0.2040017864947934,0.4882399801949031,0.1205625363527928,CCNC1=Nc2ccc(Cl)cc2C(C)(c2ccccc2)O1,2,2.302170691,CCNC1=Nc2ccc(Cl)cc2C(C)(c2ccccc2)O1
10229,0.9969804264811216,0.936500725692488,0.0288604287495793,0.275274130367897,0.5166263871912175,0.0651741149767461,0.0111508603025941,0.0059617161593679,0.3253522167665341,0.4684155250529691,0.0183186704856483,1.0,0.7194902641136399,0.3572519525127853,0.3007244457232054,0.950107787917296,0.0290977655748138,0.5297232566396175,0.0261848745532587,0.0,0.9970785686414516,0.0176865462444915,0.0665349310216628,0.1562295914673647,0.0274485707073894,0.012091962873991,0.0609033561795861,0.4130334295721245,0.2289900760759737,N#CC(N=Nc1ccc(C(F)(F)F)cc1)=NNc1ccc(C(F)(F)F)cc1,2,2.7983058460000003,N#CC(N=Nc1ccc(C(F)(F)F)cc1)=NNc1ccc(C(F)(F)F)cc1
4925,0.5740579180777152,0.9377379686809152,0.0706110572259941,0.2561627748271576,0.6492223356043086,0.1439485520994266,0.0103102021803498,0.1275284389694974,0.3417151616157791,0.4509874577312608,0.2358966661671252,1.0,0.5394153499764655,0.3583449591278454,0.1510326641570195,0.9553953069425088,0.0832443802825377,0.4192896245657124,0.0640649413624036,0.2277003700455141,0.8569762132087095,0.0392345285948425,0.0811202374606174,0.6113458867922512,0.4339157010011477,0.0349051422021511,0.0348955939943429,0.4878872495572568,0.0244416138321642,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,1,3.778167995,C=CCC1C=C(C)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(O)C(OC)C3)C(C)C(O)CC1=O)C(C)CC2OC
8758,0.1327918701605475,0.4978838152615735,0.0,0.4457166715117086,0.1572283478293697,0.0,0.0094036514602973,6.257541731269304e-05,0.3401928509771507,0.2456627136384769,9.134120781371808e-05,1.0,0.3783626748292641,0.3586019220781014,0.1421541392173982,0.9566759580911622,0.0,0.6509998286120262,0.0,0.0,0.4460311062662142,0.0,0.0,,,0.0,0.0023257772033512,0.7879834720545467,0.0,C=CC=C,3,0.994352481,C=CC=C
12522,0.5740456552463093,0.7275685822268477,0.0116946099487321,0.2762312650032381,0.5030325832006695,0.0235816948864559,0.0109862787653973,0.0373888038325556,0.3491231881634682,0.3321710995182445,0.1052355901261093,1.0,0.4856812903107352,0.3572350146309515,0.1407998353043895,0.9499581567914194,0.0,0.3750764224922388,0.0106104416228156,0.0804105222609625,0.8556533280765077,0.0155408083777263,0.0193493046471964,0.2201614935144407,0.0307042091896288,0.0282603357094624,0.034806970673541,0.4880094542568872,0.0540339510950573,CCN(CCCC(=O)C1CCCCC1)C(C)Cc1ccc(OC)cc1,1,2.971455623,CCN(CCCC(=O)C1CCCCC1)C(C)Cc1ccc(OC)cc1
10441,0.3438732381127363,0.9347464148574588,0.0,0.0231856479366678,0.2082782778593159,0.0,0.6409985460428851,0.007526592162325,0.3523515223384208,0.276445478085566,0.029073392041068,1.0,0.5572116835898746,0.36742643136851,0.1796454225392038,0.4900156422678591,0.0073289001142849,0.6976615736584906,0.0,0.0,0.1513495404577289,0.0,0.0120445413967862,,,0.0,0.2040115882044604,0.8021105747658739,0.0,C[Si](C)(C)Cl,2,1.351,C[Si](C)(C)Cl
13104,0.5815829145356621,0.7644651585388308,0.0426651358894673,0.2811077884245592,0.5550620334569085,0.0593441834973329,0.0116091276649912,0.0309740258521617,0.3472107682461119,0.4347546554039659,0.0292568759261472,1.0,0.6072860116634958,0.3570341096234153,0.2317985345537032,0.9490466248317664,0.0226109287573403,0.4095460404146156,0.0387097932867584,0.1029240908186892,0.995202325952582,0.0296864255798489,0.0493406835597287,0.2884196803773809,0.2195846647258761,0.0169542595937606,0.0349654216359601,0.4852839707289115,0.0762942459152046,COC(=O)C1=C(C)NC(C)=C(C(=O)OC/C=C/c2ccccc2)C1c1cccc([N+](=O)[O-])c1,2,2.179274342,COC(=O)C1=C(C)NC(C)=C(C(=O)OCC=Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1
4556,0.5742306615822266,0.7413004009352666,0.0085908272135236,0.2821631546028667,0.4893735904492179,0.023439002723562,0.0112272096041498,0.0336389691621909,0.3524395591498264,0.381747867554436,0.0374300409808614,1.0,0.5094890052262296,0.3572164116813427,0.1689598023652671,0.9498445731225456,0.0,0.376129741562887,0.0077944002442484,0.0264315859727644,0.8538073801298336,0.0182573660289723,0.0193496471128742,0.1923589556240982,0.0468732629249813,0.0122172715355769,0.0347677048135893,0.4881693287305209,0.0551248783820425,COc1ccc(C(CCCc2ccccc2)N(C)C)cc1OC,1,2.7971858,COc1ccc(C(CCCc2ccccc2)N(C)C)cc1OC
9070,0.5749775575281506,0.7107023486984454,0.010206061085928,0.1187244484523202,0.3198848875664945,0.0,0.1356640526821321,0.0164628975558159,0.3527105894430303,0.3296246839338491,0.0085801761209257,1.0,0.6413052936581901,0.3610695160599615,0.2171034816021813,0.8490510018894067,0.0,0.523552912207046,0.0183473716348484,0.1064963930297361,0.7153373932746941,0.0063445084526332,0.0194972802117924,0.0329918196889288,,0.0041887788121977,0.174502602827051,0.5353627474490817,0.2780320642685687,CSCc1cnccn1,2,1.814343627,CSCc1cnccn1
1450,0.5920422724199692,0.7289679243847957,0.031671252400087,0.3421596947730751,0.3566966470951285,0.0241699795576931,0.0005972939703731,0.0368598862971325,0.3473428851863091,0.3856766228102069,9.134120781371808e-05,1.0,0.7374383653978704,0.366316408552902,0.175769213095442,0.9965145987001082,0.00499500221899,0.5175773513332442,0.0287351161078285,0.0308318529378149,0.9952009329346868,0.0125062767852494,0.0447547018550572,0.0129087470659252,,0.0044428708544933,0.0349598385853332,0.4852619418120628,0.4596389104201599,CN1COCN=C1N[N+](=O)[O-],2,2.028389581,CN1COCN=C1N[N+](=O)[O-]
8646,0.5750512956129874,0.5175629935063136,0.011651061976682,0.4789850562492578,0.1572283478293697,0.0118621935246749,0.0006145002586042,0.0133330814589877,0.3411141144716708,0.355540760788309,9.134120781371808e-05,1.0,0.7179401516282651,0.3663202985029762,0.1905730330071548,0.9948195907708,0.0,0.5515655083981723,0.0105709308381674,0.0308318529378149,0.8556942131808509,0.0,0.0114154348039426,,,0.0,0.0348054284948921,0.4880190853185324,0.2783652010695759,CN=C=O,1,2.610142838,CN=C=O
3220,0.5815820554570326,0.9409865086150542,0.0501237158296878,0.032215197181791,0.4893789450648269,0.0561334958933573,0.1359166726177514,0.0241226883063519,0.3455196558829716,0.4509042390228625,0.0175316273635084,1.0,0.7314078862633496,0.357034610616498,0.2689873232569476,0.8461931530008754,0.0207932960601364,0.5243940299133554,0.0484869165424471,0.1000973133702174,0.9952017673042594,0.0217319590014383,0.0546491686177653,0.1814658528467139,0.0644752196489447,0.0112819549522427,0.1745516941712604,0.4852839435285557,0.1100892943353793,Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)cc2)cc1[N+](=O)[O-],2,2.08726856,Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)cc2)cc1[N+](=O)[O-]
12342,0.5740528982476298,0.7373094738764454,0.0080405392030721,0.3337153621201277,0.3999613878277164,0.0118621935246749,0.0111505590004878,0.0242192931670989,0.3491447889816474,0.3621554541599355,0.0307410671113289,1.0,0.5163128600218585,0.3570567580176438,0.1622586726033041,0.9491037938645268,0.0,0.5011938454471118,0.0072951276018749,0.0816021877400204,0.8556555620993349,0.0115556796277628,0.0128649135804487,0.1096168434046578,0.0190096627068851,0.0060459814369954,0.0348051322332125,0.4880208293957269,0.0939782922396223,CCN(CC)C(=O)c1ccc(C)cc1,2,1.919928104,CCN(CC)C(=O)c1ccc(C)cc1
12753,0.5788104805559875,0.9422021402118922,0.1613096062867435,0.0320192726506618,0.6773878035782946,0.1536302153715932,0.1360419761200604,0.1196526917843274,0.3449565404411324,0.4715825495961026,0.0289861846259054,1.0,0.7794810810262167,0.3568426020069357,0.2589861084524295,0.8461013239669039,0.0596091732684918,0.5632692345374657,0.1583951437653776,0.1567871725080558,0.8559961314652661,0.0659649291955829,0.19001654927311,0.529947543905732,0.2321176959192707,0.027430831078662,0.1745799192047477,0.4878236837962094,0.2357848359722524,O=S(=O)(O)c1cccc(Nc2nc(NCCO)nc(Nc3ccc(C=Cc4ccc(Nc5nc(NCCO)nc(Nc6cccc(S(=O)(=O)O)c6)n5)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)n2)c1,3,1.995205952,O=S(=O)(O)c1cccc(Nc2nc(NCCO)nc(Nc3ccc(C=Cc4ccc(Nc5nc(NCCO)nc(Nc6cccc(S(=O)(=O)O)c6)n5)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)n2)c1
4596,0.4423651199726737,0.7264658675811722,0.0171697777073972,0.2690132633286388,0.3509819606924546,0.0354438884111308,0.0660252764581588,0.0245658582939253,0.3472496438910945,0.3906398304914639,0.0371912358710907,1.0,0.6314166640446975,0.3612975745625228,0.1793432288998405,0.969285246619329,0.0053372199503231,0.405477229566159,0.0155780248199565,0.0280895348853616,0.8565719564697601,0.0,0.0231694450473299,0.0456037057445697,0.0190096627068851,0.0,0.204001782219979,0.4879099377862392,0.0,COC(=O)CCC(Cl)C(C)=O,2,1.94037597,COC(=O)CCC(Cl)C(C)=O
10195,0.5890724157811882,0.7131686634734065,0.028753538272729,0.2980014778594108,0.4798968105843049,0.0,0.0660678919760108,0.0186514934915179,0.3491305083894936,0.3528171214445186,9.134120781371808e-05,1.0,0.6591894136833899,0.3572607773070502,0.2759693229621398,0.9500116904497168,0.0,0.588138993138251,0.0260878935363947,0.0439456013476431,0.7148848576439787,0.0250125535704988,0.0441706105261914,0.1565882086642279,0.0230953230780676,0.012091962873991,0.2040105796108494,0.530239904326968,0.2779123502120006,N=C(NN=Cc1ccc(Cl)cc1)NN=Cc1ccc(Cl)cc1,2,2.393685672,N=C(NN=Cc1ccc(Cl)cc1)NN=Cc1ccc(Cl)cc1
1719,0.5956527293611857,0.9361495890970916,0.0264890437261228,0.1127096784341507,0.4001937155288838,0.0118621935246749,0.1358731080850045,0.0235920873599449,0.3489969400307408,0.3965019067383664,0.038731355634728,1.0,0.6861612622538537,0.3602817504227431,0.1761060118149965,0.845137817547824,0.0,0.5810620701958569,0.0341768287207485,0.0545211208581261,0.8556466665950414,0.0234334843424854,0.0386375401109862,,0.017271424783737,0.0133286125634801,0.1745125498567374,0.4880204236061872,0.3515977729319496,CNC(=O)Nc1nnc(C(C)(C)C)s1,2,1.786941967,CNC(=O)Nc1nnc(C(C)(C)C)s1
12349,0.5746000512233798,0.740128153087921,0.0060452503018666,0.269848287083664,0.3996730999875173,0.0,0.1358645046709871,0.0244326791807417,0.349038464569307,0.3240059616126203,0.0103079165089854,1.0,0.6502933729760833,0.3572030501787082,0.2189498064220262,0.845329912298265,0.0,0.4897535406891912,0.0170111887358344,0.1085174399488205,0.7127309925897123,0.0161929921688284,0.024822783358435,0.0812565659805728,0.0366313342828796,0.0052359735152472,0.2040017860114029,0.53552098917694,0.1776172916819804,Cc1cc(Cl)ccc1NC(=S)N(C)C,2,1.961417297,Cc1cc(Cl)ccc1NC(=S)N(C)C
12323,0.9965997115674032,0.957051889749954,0.0,0.2087760580301532,0.2971241360767507,0.0434494099844974,0.2092861991000661,0.0098313584156839,0.3522903059842364,0.5095892005220348,0.0143508136374182,1.0,0.5845240895729156,0.3640026495339829,0.4667072287483133,0.9799768779197974,0.0095919445626952,0.6802649781895509,0.0,0.0,0.9966741512574115,0.0,0.0330186565877417,,,0.0,0.5909067967286667,0.4131258861234329,0.0,FC(F)(F)C(F)(Br)Br,3,1.414632494,FC(F)(F)C(F)(Br)Br
4981,0.4423342806305943,0.9379373581430566,0.0171697777073972,0.256538555191289,0.4832079935734046,0.0354438884111308,0.0117361513035985,0.0181134609416756,0.3252428229028786,0.3995035776449384,0.079130109433094,1.0,0.4962460399375713,0.3564641468681408,0.1796468663834602,0.9462164610786686,0.0060587090966886,0.4178683327751342,0.0155780248199565,0.0524705134128119,0.856608111423505,0.1660461314261944,0.018493003841415,0.1223470981243403,0.1357217662735702,0.1806471968023237,0.0348439349685017,0.487913100364815,0.0,C#CCC1=C(C)C(OC(=O)[C@H]2[C@H](C=C(C)C)C2(C)C)CC1=O,1,2.814939205,C#CCC1=C(C)C(OC(=O)C2C(C=C(C)C)C2(C)C)CC1=O
11765,0.5769670798672026,0.9603107417078304,0.0234842336546645,0.2499397281418492,0.5129724031467224,0.0353011962482369,0.0111612229993111,0.0060968568336358,0.325357000117999,0.4085934639408209,0.0499645747147606,1.0,0.5425057484461,0.3572319504245604,0.2131514284418427,0.94993839230001,0.0060587090966886,0.4115126963966908,0.0213070885939548,0.024338748829441,0.8565728698080942,0.1723019774425245,0.0252107965229854,0.1982779536349483,0.0692066715822917,0.2905603999104081,0.034841371012756,0.4879393996381939,0.0418903631219124,CC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C,0,4.2880876830000005,CC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C
8792,0.4413977106103657,0.7350795390260896,0.0067578534808685,0.2843181990011196,0.2946672938135876,0.0118621935246749,0.0075775307984202,0.0059087712177403,0.3489847396743732,0.2953031606311677,0.0409576424125007,1.0,0.4455320945244301,0.3604002669534116,0.103669916082806,0.9652039299535556,0.0,0.5204184206022824,0.0061313553995079,0.0517788028056728,0.8556397897139704,0.0,0.0056595969194605,,0.0345428495674741,0.0,0.0348050291211944,0.4880212235166495,0.0,CC(C)C(=O)C(C)C,2,1.5025260180000002,CC(C)C(=O)C(C)C
2344,0.573671513964322,0.7500083413603795,0.0285793463845285,0.2843836145159824,0.4340547808543773,0.0237243870493498,0.0111485514574141,0.0186215309972148,0.3472590925939141,0.3858113219548855,0.029998971518738,1.0,0.5829713623563751,0.3570591952804258,0.1737063372376491,0.9490966959342156,0.0058633814946676,0.5551784530336519,0.0259298503978017,0.0286317194552897,0.8558217417479009,0.0084593446035109,0.023861372276178,0.1304085485433886,0.0577077557853382,0.0060459814369954,0.0348148862492632,0.4879707970834437,0.1360014890499558,CC(C)CCNC(=O)c1ccccc1C(N)=O,2,1.825702391,CC(C)CCNC(=O)c1ccccc1C(N)=O
2857,0.5737779565753705,0.7073245047381828,0.0095251291593261,0.2616349962387237,0.3321336218235425,0.0,0.1360756043385267,0.0220296946490836,0.3468280602225567,0.295184064431599,9.134120781371808e-05,1.0,0.7156880484790688,0.3639573832989697,0.2670246095369122,0.8433165802024986,0.0,0.627136068440131,0.0595678956915284,0.0572634389105794,0.5844344194403085,0.0,0.0352919819837647,0.0210798956867775,0.0029014175528941,0.0,0.1745424981893279,0.5356406125180674,0.2417018697233852,S=C(S)NCCNC(=S)S,2,1.6469799230000002,S=C(S)NCCNC(=S)S
1589,0.441417216733283,0.9379338445682924,0.0067578534808685,0.2564628837893726,0.3755058557195262,0.0118621935246749,0.0660252762766713,0.0053620662121454,0.3472878973357656,0.3479287306191846,0.0409576424125007,1.0,0.5276495012900688,0.3584648701737024,0.1667268051844208,0.9560041617794404,0.0,0.5490352730678665,0.0061313553995079,0.0258894014028364,0.8556382108063768,0.1263383754534498,0.0112736990246445,0.0329918196889288,0.0456588129002588,0.1876375179641492,0.2040017833223597,0.4880211949529183,0.0,CC(C)=CC1C(C(=O)Cl)C1(C)C,1,2.669042454,CC(C)=CC1C(C(=O)Cl)C1(C)C
11822,0.6027286240414227,0.9421931153583712,0.1252004196440942,0.0320170524647395,0.6329705338067313,0.1528583184989942,0.1360414791138385,0.0636430943178864,0.3449565394241654,0.4762593106004185,0.0392027599270771,1.0,0.7819491955041602,0.3559383066428392,0.3009908386688537,0.8460933028652201,0.0875172321658223,0.5304316412702765,0.1256335195129397,0.1009799359961169,0.856319687332609,0.0581301162799555,0.1418663301803652,0.419966806252488,0.3086566565763144,0.0242779072441714,0.1745798891973974,0.4878236837946165,0.1261505859483607,CC(=O)Nc1ccc(S(=O)(=O)O)c2cc(S(=O)(=O)O)c(N=Nc3ccc(N=Nc4ccc(S(=O)(=O)O)cc4)c4ccc(S(=O)(=O)O)cc34)c(O)c12,3,2.096014239,CC(=O)Nc1ccc(S(=O)(=O)O)c2cc(S(=O)(=O)O)c(N=Nc3ccc(N=Nc4ccc(S(=O)(=O)O)cc4)c4ccc(S(=O)(=O)O)cc34)c(O)c12
10462,0.4422958123921543,0.727827809208352,0.0153724341336922,0.2694356057947996,0.4936979115935181,0.0353011962482369,0.0082767914768039,0.0251164715895361,0.3417684511103651,0.3904331513652619,0.1609644970336375,1.0,0.457219597258641,0.3596989204118915,0.1195295325537871,0.9620179497736118,0.0,0.4148348030095935,0.0139473069808372,0.0280895348853616,0.8565353258412667,0.0259013472962105,0.0189113907558605,0.1271226968857584,0.0104614205473599,0.041887788121978,0.0348413500685973,0.4879396231234066,0.0,C=CCOC(=O)CCCCCCCC1OC1CCCCCCCC,2,2.414,C=CCOC(=O)CCCCCCCC1OC1CCCCCCCC
6966,0.4414702389125189,0.9378580842332976,0.0104119242265286,0.0188629844194637,0.3533619471592325,0.02248664393561,0.1406009459408301,0.0183723208576973,0.3516160989151147,0.4019316210751369,0.0307410671113289,0.8908643326039386,0.6609363568909277,0.3637467159835482,0.1582101754107469,0.8361989893461753,0.0057297577666076,0.5355556435673309,0.0311452739713726,0.0503346741482759,0.854154375852985,0.0,0.0323803803864176,,,0.0,0.1746640970763015,0.4881489871334415,0.0,CCOP(=O)(SCC)SCC,1,3.184877922,CCOP(=O)(SCC)SCC
9740,0.3466613358541592,0.9406615057865776,0.0,0.2434423655557407,0.4030957112510066,0.0,0.0665082419532101,0.008823621112238,0.3526780912757404,0.3877125777293154,0.0128798215704261,1.0,0.3839263861580276,0.3591584586225552,0.6192299842391118,0.9584542544610494,0.0086024497249017,0.6810326173995835,0.0,0.0243809785274503,0.6088362096536979,0.082981104062352,0.0457448566033034,,0.0479013483916122,0.0496754798583759,0.2040666766317467,0.7885914508189891,0.0,ClC(Cl)=C1C(Cl)(Cl)C(Cl)=C(Cl)C1(Cl)Cl,2,1.982869931,ClC(Cl)=C1C(Cl)(Cl)C(Cl)=C(Cl)C1(Cl)Cl
753,0.5736093863956524,0.7488974324346468,0.0231833567568637,0.3256239397171449,0.4841060741825479,0.0362157852837298,0.012496053515921,0.0183833551606811,0.3491424868441716,0.3934444750665463,9.134120781371808e-05,1.0,0.572232001539019,0.3559045595239208,0.2515455913489485,0.9434621228397324,0.0,0.3751126205128534,0.0210341049909304,0.024880933399369,0.8556614868062016,0.0353318902011331,0.0249134228966336,0.2609721512493126,0.0968625186908881,0.0166264489517376,0.034808773242445,0.4880042504626154,0.0578422147726411,COc1ccc(NC(=O)c2cc3ccccc3cc2O)cc1,3,1.671395139,COc1ccc(NC(=O)c2cc3ccccc3cc2O)cc1
1472,0.5740456052110814,0.9381513363748198,0.0130010491102357,0.2403532525265342,0.519866065060756,0.0235816948864559,0.0096809815928639,0.0425424324740396,0.3491549968061642,0.3247221797152637,0.1327239344392099,1.0,0.4868360409666225,0.3588952875576662,0.1478132241825074,0.9580970532812322,0.0,0.5097934147108512,0.0117957651622636,0.0236892679203112,0.8556575097617891,0.1664730517331686,0.0199461090821245,0.3098950715692624,0.1270871457886929,0.1388516417896544,0.0348068495912386,0.4880104525414843,0.0531131930116284,CC12CCC3C(CCC4CC5OC5CC43C)C1CC(N1CCCC1)C2=O,2,2.113831616,CC12CCC3C(CCC4CC5OC5CC43C)C1CC(N1CCCC1)C2=O
4409,0.5911992102489181,0.735276151188598,0.0209742869019576,0.3768494735755233,0.3162115775938172,0.0118621935246749,0.0005309605019434,0.0375491775656754,0.3418006694567964,0.4073589339167658,9.134120781371808e-05,1.0,0.6878860799148889,0.3666344000385731,0.1430122430351616,0.9958501279929632,0.0059863973747327,0.513106063212448,0.0190298306424094,0.0924955588134447,0.8586165207876693,0.0,0.0306498591834667,,,0.0,0.0349011632576292,0.4858763910333371,0.4043050768508961,CN(C)C(=O)N(C)N=O,1,2.737507379,CN(C)C(=O)N(C)N=O
3762,0.5818321871283867,0.7303980792222619,0.0341574457134939,0.118875021229226,0.4561238342238448,0.0243615874488421,0.1356457333769605,0.0100163783928855,0.346850576219215,0.4272657248210817,0.0145387629168595,1.0,0.7412979613312797,0.3574465295263774,0.3061029387987875,0.8492518171086111,0.0097736152339144,0.5238375948183261,0.0400783031913938,0.1489886312842997,0.9953574732174604,0.0188198835219952,0.0429775650354506,0.1595779029699106,0.0222338363809502,0.012091962873991,0.174501699235418,0.485227536951996,0.1327457065081557,O=[N+]([O-])c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1,2,2.268152175,O=[N+]([O-])c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1
8504,0.5887585426199566,0.9363820555875138,0.0262435915200221,0.1159670970546261,0.4350492852755503,0.0238309007783555,0.1357760853488495,0.0469794251248313,0.3489922693675527,0.4818839596680424,0.0275291355380874,1.0,0.7313716667729291,0.3612105299974544,0.1896008822249,0.8479610909301943,0.006048062309157,0.5060020614156089,0.0419855965230509,0.0924955588134447,0.8568403759812172,0.0383639224557513,0.0517687470762563,,0.0140064392381388,0.1181226582057636,0.1745148577491816,0.4876757610812003,0.287951261384907,CNC(=O)ON=C1SC(=NN(C)C)SC1(C)C,0,5.186245107,CNC(=O)ON=C1SC(=NN(C)C)SC1(C)C
697,0.4422693203289336,0.7078258472515029,0.0104119242265286,0.3052224323163644,0.350328500824466,0.0235816948864559,0.008217044664326,0.0127756549743119,0.3417703575707286,0.3901374480584315,0.0482058353433089,1.0,0.4885847442194082,0.3596989666051864,0.1268238219964547,0.9620181700867226,0.0,0.4148517314661192,0.0094466694204486,0.0280895348853616,0.856517461268718,0.0,0.0122808297156445,0.0338304877830428,,0.0,0.0348392633569141,0.4879543819016555,0.0,C=CCOC(=O)CCCCC,1,2.85529404,C=CCOC(=O)CCCCC
3753,0.5744051460699977,0.7037156571316141,0.002565371444407,0.3103449319277931,0.3131462271604935,0.0,0.0050387408135214,0.0516986036978472,0.3524212595796746,0.2082311519606829,0.0095658209163945,1.0,0.45710978944275,0.3626713920348459,0.0772911871312538,0.976739837806255,0.0,0.5298799992268834,0.0023275444047341,0.0,0.7119404366207985,0.0,0.0131540155584278,,,0.0,0.0175317879877816,0.5354933673616556,0.2751110197665212,CN(C)CCCN(C)C,2,2.375947156,CN(C)CCCN(C)C
4096,0.4395921272572125,0.7530444094247302,0.016017735901344,0.3033221331486709,0.48050928579022,0.0252681807945478,0.0117204313037001,0.0103867997195363,0.3543510039224716,0.3369816677771982,0.0788555612468242,1.0,0.4662245766021149,0.3568258234871983,0.1720309151519962,0.947948099624798,0.0,0.5920934244006176,0.0145327849715342,0.0,0.7124190948247406,0.0362110552496854,0.0117411565091038,0.2359627155670287,0.1031247070486734,0.0090689721554932,0.0347446839159077,0.4882607460800872,0.0,Cc1cc(C)c(O)c(CCCCc2cc(C)cc(C)c2O)c1,3,1.734473968,Cc1cc(C)c(O)c(CCCCc2cc(C)cc(C)c2O)c1
7610,0.5815834009374361,0.7644719278810398,0.0463192066351273,0.2811074895241975,0.5706605392531607,0.071063684859114,0.0116160909687563,0.0443316221335139,0.3472051964942007,0.435241900342728,0.0292568759261472,1.0,0.6049861783478941,0.3570341053791457,0.2198705192376379,0.9490466021724148,0.0226109287573403,0.4171134678425149,0.0420251073076991,0.1340277279841404,0.9952025638278188,0.0296864255798489,0.0560400943263975,0.3368878497338825,0.2195846647258761,0.0169542595937606,0.0349669174745706,0.4852830780074898,0.0699845789749326,COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC/C=C/c2ccccc2)C1c1cccc([N+](=O)[O-])c1,2,2.047795421,COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1
7333,0.442253981007999,0.745075149808753,0.0147667214315406,0.2591637351044195,0.4479672791880024,0.0244962839219488,0.0114196356747001,0.0112589689847476,0.3473351341799601,0.3982385983507741,0.0394734512273189,1.0,0.4817984274499101,0.3569238596139039,0.179893224608469,0.9484679911442364,0.0059250464290919,0.5805115927009956,0.013397747885275,0.0,0.855655883579046,0.0191573503850823,0.0113561167970934,0.2026610291385686,0.108417631455319,0.0155316069663846,0.0348385803013149,0.4879529305889822,0.0,CCC1C(c2ccccc2)=CCC(C(=O)O)C1C,2,2.016916043,CCC1C(c2ccccc2)=CCC(C(=O)O)C1C
12478,0.574052075206253,0.9352109665390124,0.0153486806943922,0.119537215088427,0.4914430595532808,0.0353011962482369,0.1355939815839375,0.0233606237428866,0.3491046610794077,0.4737902712719063,0.04548751908293,1.0,0.6119240874570183,0.3572206600720787,0.2259414910102464,0.8506986186731812,0.006048062309157,0.3878003080459089,0.0230132361128571,0.1046766876708349,0.8566550120982116,0.0578149097692106,0.0330823314731269,0.1452103971957765,0.0517037519942984,0.0363866582955007,0.1745021802744558,0.4879386595688195,0.0574670951590315,CN(Sc1ccccc1)C(=O)Oc1cccc2c1OC(C)(C)C2,0,4.119811273,CN(Sc1ccccc1)C(=O)Oc1cccc2c1OC(C)(C)C2
989,0.4422710579790296,0.7125051232247773,0.0104119242265286,0.3314494277117193,0.2761059578687784,0.0235816948864559,0.0088273988971374,0.0060968568336358,0.3491498217433272,0.4033232063230246,0.0197823962175663,1.0,0.5691256524531575,0.3591619854982171,0.1977937198922991,0.959336023764738,0.0,0.4380987702843046,0.0094466694204486,0.0,0.8566090313171636,0.0103605389184842,0.0122406937051595,0.0365114503477506,0.0072535438822354,0.0127713645342377,0.0348392799307609,0.4879544567748889,0.0,CC1=CCC(=O)O1,2,1.400608827,CC1=CCC(=O)O1
3725,0.589040253384044,0.7069455370200157,0.0253647142659197,0.2702477730208609,0.204328640270571,0.0,0.1358644159284505,0.0052306613833438,0.3472448454013674,0.3203444290029126,9.134120781371808e-05,1.0,0.6568006090729646,0.3670190601564553,0.1606799150726249,0.8453274746033869,0.0,0.6818962310457233,0.0345396095616098,0.0,0.5850758390983365,0.0,0.0224975086218961,,,0.0,0.1745121524504649,0.5299736532162078,0.6397414607461515,NNC(N)=S,0,3.915164499,NNC(N)=S
90,0.5769820990366743,0.7033553089475543,0.0107009244046794,0.341846303105122,0.238286411496581,0.0,0.0039067629264694,0.0258805895575799,0.3252548211409743,0.316797354926525,9.134120781371808e-05,1.0,0.5372881108321136,0.3632183960230302,0.1287538410077898,0.9809875168014928,0.0,0.5057944519989779,0.0097088773549325,0.0,0.7230329376545842,0.0,0.0120994893374399,,,0.0,0.0177835235647116,0.5348745862531294,0.3795840329698272,CN(C)CC#N,1,3.225939585,CN(C)CC#N
9523,0.4399672156493792,0.936557397341692,0.0049605099071636,0.258285111598629,0.2801700763944824,0.011719501361781,0.0071821627979006,0.0118950021994728,0.3526312334371535,0.2928363151968027,0.0574873158318387,1.0,0.4549299252087643,0.3608289151356439,0.1050752565993125,0.9675637284092,0.0,0.5100743114724771,0.0045006375603886,0.0,0.8537602055352598,0.0126890169052664,0.0063275651855953,0.0129087470659252,,0.0544138329329595,0.0347536755116743,0.4882434845838886,0.0,CCC1OC1(C)C,2,1.4566306080000002,CCC1OC1(C)C
6839,0.5818345577616759,0.7574044028726828,0.0445693699400225,0.1184877167405112,0.4891728795550643,0.047943282335298,0.1356452073315697,0.0211908945841366,0.3468509031661618,0.500909694876906,0.0584224106444807,1.0,0.701317118445767,0.3571504394368495,0.2088202799680191,0.8493842084672699,0.0263260815898095,0.4638627861273114,0.0495249726118424,0.0760449682155452,0.9953582525247856,0.011912857576339,0.0553794541579001,0.124839356108915,0.0980736670750325,0.0045344860777466,0.1745017006070062,0.4852275401809129,0.1101872039532601,CCCSC(=O)Oc1c(C(C)CC)cc([N+](=O)[O-])cc1[N+](=O)[O-],2,2.7680866610000003,CCCSC(=O)Oc1c(C(C)CC)cc([N+](=O)[O-])cc1[N+](=O)[O-]
10224,0.5742295702209057,0.751526189063853,0.0012826857222035,0.273581644805041,0.4851317164946561,0.0,0.0118148093489347,0.0258805895575799,0.3529538630755608,0.3030932676232692,0.047463739750718,1.0,0.4334238483608548,0.356838141557381,0.1721519646036048,0.948049328207508,0.0,0.5308785614188922,0.001163772202367,0.0545211208581261,0.7117741574165168,0.0216396650564988,0.0065970055195813,0.3266435119747165,0.1042513645624048,0.012091962873991,0.0175201352144538,0.5355399876017306,0.0564438087383859,CC(CC1c2ccccc2CCc2ccccc21)CN(C)C,2,2.622441994,CC(CC1c2ccccc2CCc2ccccc21)CN(C)C
2830,0.3462732529089303,0.9679449490736964,0.0,0.2260341891065535,0.4416853209189205,0.0,0.0664206828888772,0.0261855690092619,0.3524447216325433,0.371052513204316,0.0208701100938252,1.0,0.6099860431540115,0.3588744333026289,0.4140062875935629,0.9572290031141928,0.0139772912511046,0.6646014561435982,0.0,0.1032259762651572,0.6058705737264142,0.1831443437792521,0.0465233123945221,0.0466574788514509,0.0479013483916122,0.1216904886030956,0.2040644942419641,0.7881857908519914,0.0,ClCC1C(CCl)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl,1,3.298603121,ClCC1C(CCl)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl
7577,0.5732470368469997,0.7395709601826661,0.0103010748431283,0.2980407206605949,0.3209050782801613,0.0,0.0660271832992627,6.257541731269304e-05,0.3543451502614699,0.3188305431806598,0.0103079165089854,1.0,0.5922119302685604,0.3571982378162667,0.2254666570175971,0.9497380180368264,0.0,0.6094715339357099,0.0093460965140712,0.0468537340731906,0.5937847752032982,0.0179449798006093,0.0116059867233491,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.2040017818194323,0.535776568654675,0.1212510320114853,Cc1ccc(Cl)cc1N,1,2.48454834,Cc1ccc(Cl)cc1N
4986,0.9965241130787136,0.9361544432972768,0.010574239395079,0.1188454159846032,0.5402207215850314,0.045221147885647,0.1356458563688503,0.0615059546573789,0.3524257792463554,0.4645102123280914,0.0331269072643577,1.0,0.6453256973604065,0.3565758249786567,0.2164245611123541,0.8492474688921668,0.0116527067245972,0.5379228455073182,0.018681417359602,0.2146234187681729,0.9966182488614757,0.0445434035933519,0.044265741156046,0.2960261478644457,0.1055262482315027,0.0304951043910097,0.1745017045598419,0.4131882624122319,0.0921306963469587,OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,2,2.739840284,OCCN1CCN(CCC=C2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
1984,0.5755703426265086,0.939075742180392,0.0325620063738395,0.1172283669532272,0.4556415109002139,0.0371303743192227,0.1356452320618016,0.0395300057025101,0.3417574578357696,0.4474953856454887,0.0566946702564209,1.0,0.6477877892509233,0.3592852620141011,0.1753068212576902,0.8493725603354997,0.0113612389009357,0.5781904353754725,0.0386307717174619,0.0229672035916127,0.8556661985169832,0.0181218493140371,0.037379780737879,0.0671265379573761,0.0387730376799495,0.0027206916466479,0.1745016972169,0.4880063602930338,0.1306592130281701,C=CCC1(C(C)SCCCC)C(O)=NC(=O)N=C1O,2,2.648399719,C=CCC1(C(C)SCCCC)C(O)=NC(=O)N=C1O
7762,0.5959617486655848,0.9368252807690292,0.0283220174587778,0.2666030677566487,0.5031562925231587,0.0460870040075247,0.0115263585234207,0.0411945531883664,0.3527071647632346,0.3986024592786958,0.0375115899470802,1.0,0.6377838030492085,0.3567641480381326,0.2122291774725569,0.947656886875159,0.0057442031551818,0.3764207899185618,0.0256963775794256,0.0524669262256692,0.855827068632023,0.0697774588230671,0.0478123073507968,0.1654618534447718,0.0336417009830163,0.035420048746175,0.0348183048147317,0.4879859223004498,0.1616268911116337,CCOC[C@H]1CO[C@@](Cn2cncn2)(c2cc3ccccc3o2)O1,2,2.51766558,CCOCC1COC(Cn2cncn2)(c2cc3ccccc3o2)O1
10235,0.5747983095742242,0.9361502533277718,0.0151744888061917,0.2657438728839478,0.423970305623313,0.0235816948864559,0.0109719187455168,0.0347196853554582,0.3489900708820733,0.4639146032076684,0.0103079165089854,1.0,0.5766717914578826,0.3571960817654444,0.1533986030637351,0.9497984255166084,0.006048062309157,0.462717247552304,0.0137677125051633,0.0573707352497811,0.8566164170749877,0.0132021622020601,0.0256089066032404,0.0797595380646682,0.0380193254137702,0.0052359735152472,0.0348394379204552,0.4879538956747272,0.1554794704799162,CNC(=O)Oc1cc([N+](C)(C)C)ccc1C,0,4.950940935,CNC(=O)Oc1cc([N+](C)(C)C)ccc1C
9694,0.4413916112719365,0.7042503003476055,0.0067578534808685,0.1172644440335777,0.2924617834393019,0.0118621935246749,0.1356451515312227,0.0175397185174489,0.341776910075161,0.3162085285311045,0.0377457108392592,1.0,0.5437873760247645,0.3618683136177558,0.1373701087387888,0.8493708448147178,0.0,0.5333390622972741,0.0152188358686086,0.0510567384769744,0.854609198639814,0.0,0.0119680913864284,0.0243960032341917,,0.0,0.1745016920080235,0.4880212822795722,0.0,CCSC(C)CC=O,2,1.644636686,CCSC(C)CC=O
8994,0.142791887845946,0.7315740817624213,0.0,0.2890304786856366,0.4150377210660352,0.0,0.0118086835428806,6.257541731269304e-05,0.3530630799426431,0.3065242107364828,0.0292568759261472,1.0,0.3893901712940543,0.3566167047850103,0.201767165340823,0.9469662482240504,0.0,0.5840059151548629,0.0,0.0,0.588444593875342,0.0136396140627531,0.0,0.1724019634679384,0.0349164124699611,0.0130272794573251,0.0029206066496166,0.784805349885838,0.0,CC(C)c1ccc(-c2ccccc2)cc1,2,1.623123197,CC(C)c1ccc(-c2ccccc2)cc1
6191,0.5740461515732334,0.9400665533108692,0.0147983926839406,0.0303407721286465,0.4028619740141198,0.0208265225705754,0.1359637084991247,0.0334349404461465,0.3469189405700347,0.3698151382018086,9.134120781371808e-05,1.0,0.6502933729760833,0.3574511420078894,0.2038131406666606,0.8451488039611909,0.0097643157379881,0.4758698685014078,0.0164364864136779,0.0821443723099485,0.8550171104925813,0.0215322900275122,0.0262252730794945,0.0591963696329168,,0.0367849817580291,0.1745494740337022,0.487990967048968,0.0994115729005129,O=S1(=O)CCN(c2ccccc2)CC1,2,2.421780734,O=S1(=O)CCN(c2ccccc2)CC1
7753,0.5885208070514734,0.746194400900098,0.0198618341614046,0.3326957256744843,0.4553070855683643,0.0,0.0112411262816076,0.0159128909968641,0.3544816749890367,0.3488141876590143,0.0409576424125007,1.0,0.5380545884154228,0.3569894353722656,0.1973274369694719,0.9488188334577482,0.0,0.5389201558186947,0.0180205096891219,0.074157852501456,0.7199135266510815,0.0277486717965912,0.0268001830489334,0.1024046731181011,0.0674876298351431,0.0091875655461438,0.0183588751428322,0.53029415487438,0.2655072009717902,C/C(=N/Nc1nc(C)cc(C)n1)c1ccccc1C,2,2.6852502410000003,CC(=NNc1nc(C)cc(C)n1)c1ccccc1C
12900,0.5769660654298343,0.5247018533841181,0.0094182386824758,0.3007609240292944,0.448041941413395,0.0,0.0089506878889428,6.257541731269304e-05,0.3252522821116651,0.2921723919199105,0.1429506324291177,1.0,0.411409107439328,0.3591371946185127,0.1130129184550666,0.9592939904786618,0.0,0.5004050205165487,0.0085451051525655,0.0280895348853616,0.7230254301198288,0.0,0.0056720825553555,,,0.0,0.0177824288986774,0.5348787358694964,0.0561928536160992,CCCCCCCC/C=C\CCCCCCCC#N,3,1.420729523,CCCCCCCCC=CCCCCCCCC#N
2301,0.5896446209687107,0.7133592322741724,0.0297432649102317,0.2980014778894769,0.4798968105843049,0.0,0.0660678919904427,0.0186514934915179,0.3544919299307505,0.3522612935491029,9.134120781371808e-05,1.0,0.6591894136833899,0.3572607771039109,0.2759693229621398,0.9500116902978608,0.0,0.5824617359003725,0.0269858659147644,0.0439456013476431,0.728663242368651,0.0250125535704988,0.0441706105261914,0.1565882086642279,0.0230953230780676,0.012091962873991,0.2040105796108796,0.5300875865746981,0.2779123502120006,N/C(=N\N=C\c1ccc(Cl)cc1)N/N=C/c1ccc(Cl)cc1,2,2.393685672,NC(=NN=Cc1ccc(Cl)cc1)NN=Cc1ccc(Cl)cc1
5598,0.5828577721859676,0.7392108578976799,0.0487737286961341,0.2598212247132706,0.4282655590881772,0.0725460872770817,0.0065280365359705,0.0483857791210966,0.3468283177147043,0.3948053435101336,0.0361190704168532,1.0,0.7230128656252518,0.3614288890859956,0.2193511885863957,0.9703722354801336,0.0343326459450321,0.5029345959894835,0.0442520788060559,0.0,0.9953608830868906,0.0514538189353027,0.062818102845934,0.0554854058182344,0.0575264994862477,0.0337086887272966,0.0350437340270148,0.4847040816103443,0.1567433726514353,O=[N+]([O-])OC1COC2C(O[N+](=O)[O-])COC12,2,2.4998416,O=[N+]([O-])OC1COC2C(O[N+](=O)[O-])COC12
331,0.4426041698186866,0.7082068916882972,0.0208238484530572,0.271081244436924,0.3656878562313235,0.0471633897729119,0.1356101364924146,0.0371196818310198,0.3488289475206675,0.4090726282878413,9.134120781371808e-05,1.0,0.6975044420971118,0.3638667593766559,0.2115646984969947,0.8506575315545427,0.0118500928581839,0.4132042923515214,0.0467664014654908,0.0,0.8568322826794245,0.0,0.0357702617037322,0.042159791373555,0.0029014175528941,0.0,0.1745070667051177,0.4878631540096598,0.0,O=C(CS)OCCOC(=O)CS,1,2.820362587,O=C(CS)OCCOC(=O)CS
3149,0.4414708415036763,0.9378675779602068,0.0104119242265286,0.0188237434213838,0.409272694901163,0.02248664393561,0.1406011668479736,0.0173555411915692,0.3515928758114316,0.4028089691354004,0.0856166557718764,0.8842171948895319,0.5964200733463235,0.3617705859542323,0.1381762545899632,0.8361893297089494,0.0057297577666076,0.5356378755198548,0.0311452739713726,0.0459344071832255,0.8541547213208404,0.0,0.032823530968527,0.0285337384793101,0.0036267719411177,0.0,0.1746641022605543,0.4881489271676384,0.0,CCOP(=O)(SC(C)CC)SC(C)CC,1,2.950564059,CCOP(=O)(SC(C)CC)SC(C)CC
8875,0.6027301668647402,0.7665626269172285,0.0586314060056612,0.2956171223427895,0.6498332460904143,0.0489925678438977,0.0662342009551497,0.0223297589565691,0.3488888541253457,0.426178489573887,9.134120781371808e-05,1.0,0.700715506612833,0.3558915225852124,0.3425473633438552,0.9434210246627238,0.0231405282144371,0.5367276978550386,0.0531958836946175,0.0910724464331297,0.8558310582120664,0.0973798233221593,0.1000990999798641,0.0,0.505255184186881,0.034952356255103,0.2040458226070523,0.487970878026072,0.1374507313283501,O=C(Nc1cc(Cl)c(NC(=O)c2cc3ccccc3c(N=Nc3cc(Cl)ccc3Cl)c2O)cc1Cl)c1cc2ccccc2c(N=Nc2cc(Cl)ccc2Cl)c1O,2,2.49670737,O=C(Nc1cc(Cl)c(NC(=O)c2cc3ccccc3c(N=Nc3cc(Cl)ccc3Cl)c2O)cc1Cl)c1cc2ccccc2c(N=Nc2cc(Cl)ccc2Cl)c1O
11614,0.4408274432249801,0.5155454757419788,0.0219244244739602,0.3209192299548136,0.4376802297928575,0.0703170081706861,0.0040006483719974,0.0802081531054261,0.6429846483398786,0.3051828281175052,9.134120781371808e-05,1.0,0.5372881108321136,0.3639608102002123,0.1227423945211071,0.9823698311234188,0.0,0.4939581452239968,0.0198918841256442,0.0,0.854041832667284,0.0,0.0398714332154719,,,0.0,0.0348017359144316,0.4881875731726464,0.0,C1COCCOCCOCCOCCOCCO1,2,2.7019674360000003,C1COCCOCCOCCOCCOCCO1
3873,0.5765430009451207,0.7411316658008271,0.0381163522635048,0.319668171634274,0.4564532556903303,0.023439002723562,0.0110259803369179,0.0245134100203779,0.3524439428433133,0.3825117282844746,0.0095658209163945,1.0,0.6392933204686271,0.3571974969675925,0.2008385926320681,0.949746478778418,0.0,0.3761222130412031,0.0345827122357716,0.0795379690333354,0.8538075555489613,0.0288820090740949,0.037584857357579,0.153221042430893,0.0681847567205208,0.0083775576243955,0.0347677003961447,0.4881693287305207,0.2474026612744786,COc1ccc(Cc2cnc(N)nc2N)cc1OC,2,1.849739375,COc1ccc(Cc2cnc(N)nc2N)cc1OC
7124,0.5740523217628388,0.935211750098192,0.0153486806943922,0.1195221045800387,0.5057461800336376,0.0353011962482369,0.1355940273610956,0.0233606237428866,0.3490848871528825,0.4738569093131837,0.04548751908293,1.0,0.6975035584851011,0.3572206600469549,0.264005500247563,0.850698085928442,0.006048062309157,0.3877983952802715,0.0230132361128571,0.1266494883446565,0.8566553315991334,0.0676633934854057,0.0448083421596054,0.1643461140434878,0.0836451619160598,0.0346413337904183,0.2040105866018858,0.4879386448716992,0.0528659972592941,CN(Sc1cc(Cl)ccc1Cl)C(=O)Oc1cccc2c1OC(C)(C)C2,0,4.202282292,CN(Sc1cc(Cl)ccc1Cl)C(=O)Oc1cccc2c1OC(C)(C)C2
11629,0.1782322779040901,0.4779311584761416,0.0,0.2310937166078118,0.0971598494714073,0.0,0.2091794307903672,6.257541731269304e-05,0.3382445661492917,0.2421668743400711,9.134120781371808e-05,1.0,0.5686047385017109,0.3604448991900055,0.2601471346932297,0.964422544556835,0.0,0.7021599727606008,0.0,0.0,0.4328708486787991,0.0,0.0053280179848159,,,0.0,0.5908965409623083,0.7908868173821286,0.0,C=CBr,1,2.330210785,C=CBr
1007,0.4422715085137265,0.707828502353351,0.0104119242265286,0.2990601356342115,0.4172653292298245,0.0235816948864559,0.0075014589663284,0.0060968568336358,0.3417750495880173,0.3940704682262517,0.1050527135947942,1.0,0.4542859076838868,0.3604080114898986,0.1153758234780538,0.9653813448857834,0.0,0.4378048204025989,0.0094466694204486,0.0280895348853616,0.8565470163967791,0.0,0.0121546012773533,0.0337728972973525,,0.0,0.0348393097095136,0.4879543110388393,0.0,C=COC(=O)CCCCCCCCCCC,2,1.915309095,C=COC(=O)CCCCCCCCCCC
12965,0.1378282066740481,0.7110508181875773,0.0,0.3560433398458459,0.3327143809122252,0.0,0.0106149044075132,6.257541731269304e-05,0.3523128843267162,0.2641944709499004,0.0409576424125007,1.0,0.374577300826533,0.3576039254550464,0.1312192054314444,0.9517947505316924,0.0,0.5970348964725769,0.0,0.0,0.5758505234355151,0.0,0.0,0.0539591394899582,0.0036267719411177,0.0,0.0026253527994931,0.7863857853916973,0.0,C/C=C(C)/C=C/C=C(C)C,2,1.855544659,CC=C(C)C=CC=C(C)C
7736,0.574136964096225,0.9350006697475916,0.0012826857222035,0.2695535345587654,0.4807834563947746,0.0,0.0126448997524026,0.0187562033816465,0.3532095803692724,0.3271312337333757,0.0403984233512249,1.0,0.4371958740091484,0.3558740670628032,0.1855266924257749,0.9433363296387344,0.0,0.4994941182936564,0.001163772202367,0.0809527068308906,0.7118208237692372,0.0220989586662641,0.0070561954375277,0.1655510695548829,0.0345428495674741,0.0112819549522427,0.0175112830190523,0.5355624502334616,0.0603726258094391,CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12,2,1.862486187,CN(CC=CC#CC(C)(C)C)Cc1cccc2ccccc12
3188,0.5740540601142168,0.9423291780860856,0.0319681703913379,0.031215624879724,0.4581612049633521,0.0562704109817062,0.1359127581721512,0.0447153469445455,0.3467579633456724,0.4453190001476232,0.0264468880108134,1.0,0.697350551166169,0.3572339042413949,0.2347477664397967,0.8463976116873878,0.0276114305993632,0.4121169959346837,0.0320145112336344,0.0551706017672559,0.8566624348506948,0.0247875770197997,0.0442251187824082,0.1065536916663341,0.0823457121221682,0.0146495638513971,0.1745499584894611,0.4878741316676456,0.0697415172965792,CCOC(=O)C1C(=O)c2ccccc2S(=O)(=O)N1C,2,1.771013002,CCOC(=O)C1C(=O)c2ccccc2S(=O)(=O)N1C
10261,0.4434072222783647,0.9410157532303776,0.0215245749124091,0.032210827879896,0.4581024384809877,0.0320905086442613,0.1359166626594969,0.013174307200049,0.3457154246102121,0.4509317524368544,0.0561716417904227,1.0,0.572232001539019,0.3576024671370099,0.2052212638068657,0.8461926564088703,0.0100431069485116,0.566314545419154,0.0225391066970779,0.024338748829441,0.8550256214948985,0.0434340568560678,0.0240180322228379,0.1988864060610945,0.0988467927540311,0.0242416582879219,0.1745516918063696,0.4879634130126187,0.0,CCc1cc(S(=O)(=O)O)c2cc(C(C)C)cccc1-2,2,2.404816556,CCc1cc(S(=O)(=O)O)c2cc(C(C)C)cccc1-2
7551,0.5732552134580666,0.7277594399110312,0.0318256497555375,0.3644273395999692,0.2406707098182033,0.0363584774466237,0.0038599913288679,0.017230448603264,0.3463792544348395,0.5004799777620419,9.134120781371808e-05,1.0,0.7369138499073417,0.3636225162449337,0.2127968489562663,0.9801129072389696,0.0117884279237596,0.5761611144925931,0.0288751997988541,0.0,0.8559765286030556,0.0,0.0220978686736236,,0.0145070877644708,0.0,0.034844764888442,0.4879055210585381,0.1733130605193462,NC(=O)C(=O)O,3,0.624487855,NC(=O)C(=O)O
12560,0.5769853547258317,0.7521946067301698,0.0404679427542112,0.3292753322673714,0.4239957634384813,0.0363584774466237,0.0109406007073596,0.0243548347791975,0.3253588947133963,0.5015576376418622,9.134120781371808e-05,1.0,0.6989041340584892,0.357193374566615,0.2510599968251448,0.9499393455729862,0.0117884279237596,0.5157362782881421,0.0367162946067778,0.0308318529378149,0.8559798770162714,0.0126890169052664,0.0357640112737139,0.0982016478596554,0.0654095241471157,0.0052359735152472,0.034844843499686,0.487905528145113,0.2206654097173569,CNc1cccc(NC(=O)C(=O)O)c1C#N,2,1.7387805580000002,CNc1cccc(NC(=O)C(=O)O)c1C#N
9183,0.5735984074130778,0.7268342978907932,0.0195292860112037,0.2787175579440151,0.2770684343906357,0.0244962839219488,0.0062360760880054,0.0244909616704864,0.3473844737546585,0.4025397020873623,9.134120781371808e-05,1.0,0.6583267817980005,0.3615306211212366,0.156657713764131,0.9709174677985754,0.0059250464290919,0.5812497912438109,0.0177187909699897,0.0572634389105794,0.855655160960389,0.0103605389184842,0.0176504395861409,0.0365114503477506,0.0145070877644708,0.01343752733463,0.0348385326889588,0.4879530084303707,0.1728015827125216,O=C(O)C1CNC1,3,1.12971137,O=C(O)C1CNC1
8016,0.5958564919421245,0.7473340621527905,0.0187493814208515,0.3533403523858088,0.4477876286181881,0.0235816948864559,0.0106917650843688,0.0353111041627433,0.3490460892699915,0.4652794066352939,0.0103079165089854,1.0,0.6258663940087307,0.3574506005190858,0.2072377136713593,0.9510913565391652,0.006048062309157,0.4763556634290549,0.0170111887358344,0.0882025881875961,0.8566309525510283,0.0298599861680957,0.03327941609763,0.097311872901127,0.0322856562227008,0.0189711430315912,0.0348394801605684,0.4879538516768622,0.2176203766535683,Cc1cc(OC(=O)N(C)C)n(-c2ccccc2)n1,1,3.597273989,Cc1cc(OC(=O)N(C)C)n(-c2ccccc2)n1
4210,0.5911446914260432,0.7074650821169722,0.0337575961519428,0.3182678936686954,0.4069183712697511,0.0471633897729119,0.0041738365472813,0.0437841619554762,0.3418048871679701,0.3950211980970759,0.0205244918101572,1.0,0.6714480552047418,0.3635580921044759,0.161275730695649,0.9801415493771344,0.0118500928581839,0.4115940513854674,0.0306280418814316,0.0605793367357737,0.8586715412603859,0.0,0.0433170680377341,0.0281939517408935,0.0018133859705588,0.0,0.0349079752360869,0.4858741176645075,0.1683920976471102,CC(=O)OCCN(CCOC(C)=O)N=O,3,1.463811396,CC(=O)OCCN(CCOC(C)=O)N=O
12755,0.3445570629182144,0.7598080012404382,0.0,0.2853046668339765,0.437194341909051,0.0,0.0660274365497955,6.257541731269304e-05,0.3542934603117943,0.3103850292332425,0.0394734512273189,1.0,0.4525691322328851,0.3566831933304553,0.2158363117054106,0.9472031102864674,0.0,0.5752222895432451,0.0,0.0478622020766579,0.6045800737491348,0.0226520656457604,0.005828641752235,0.1673647751277593,0.108417631455319,0.0115157840980762,0.204001784827039,0.7848852765816572,0.0,Cc1c(Cl)ccc(C(C)c2ccccc2)c1C,2,2.060573655,Cc1c(Cl)ccc(C(C)c2ccccc2)c1C
9096,0.5736092368958878,0.9378569248122294,0.0335952809833923,0.0293727437987747,0.3820220915044257,0.0581751581456451,0.1357855407445319,0.0386036077593688,0.3490910659674452,0.4230246179787522,0.0095658209163945,0.8581528285769026,0.6921858954719343,0.3626132720947652,0.1465953720606868,0.8683012658208685,0.0200837374809059,0.5250479989501083,0.0340044180241015,0.090296809216264,0.8557114238541893,0.0,0.043139979556017,0.0243960032341917,,0.0,0.1650809659734158,0.487973068548332,0.0920638946861475,COP(=O)(CCC(=O)NCO)OC,3,1.418102653,COP(=O)(CCC(=O)NCO)OC
4551,0.9965234372861672,0.9361514679337882,0.026924523446624,0.2754010052612213,0.4650858780376093,0.044449251013048,0.0109607714172452,0.0110722843636215,0.3491020759704889,0.465018219785984,0.009205005846731,1.0,0.7322391148255104,0.3572259118478321,0.2643728470513529,0.9500276296221768,0.0175160882192648,0.5391467733171472,0.0244284405811677,0.0542193706370654,0.996617425092229,0.0183824316613022,0.0420587801679075,0.1476040293615154,0.0586042165137669,0.0106436637087767,0.0608763267172679,0.4131884166346482,0.1815819941358861,Nc1ccc(C(F)(F)F)cc1NC(=O)c1cccnc1,2,2.519653531,Nc1ccc(C(F)(F)F)cc1NC(=O)c1cccnc1
3926,0.5740661304552839,0.9363850085860808,0.0184524634296007,0.2687318784030131,0.4381466397471483,0.0354438884111308,0.0660690990189234,0.017855638744789,0.3489148759833968,0.4738437936015999,0.0287893285198262,1.0,0.7325056905265561,0.3574456228906958,0.2882375356408017,0.9507687698172714,0.0174709661445171,0.4438569792084694,0.0167417970223235,0.0439456013476431,0.8567098151285701,0.0700048492164368,0.0373381898705082,0.0935670127463398,0.054971583141072,0.0217099427177691,0.2040105761643041,0.4879118363092358,0.0812508655894211,CC1(C)OC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O,2,1.960792534,CC1(C)OC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O
5017,0.4397720138518732,0.9377153436843764,0.024026603852016,0.2427918410818158,0.4798441657161505,0.0379022711918217,0.0113903339025505,0.0278897284858723,0.3544236066105411,0.3342178344272546,0.0844265637723996,1.0,0.4960293228111505,0.3569429717101132,0.1710030954837684,0.9485300500668212,0.0121174181933772,0.5946245797537546,0.0217991774573013,0.0,0.7122622340085234,0.0928037599000501,0.017639021521036,0.2968830685634647,0.141336270972714,0.0718547998539623,0.0347543100754934,0.4882589993225285,0.0,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O,2,2.158945684,CC12CCC3c4ccc(O)cc4CCC3C1CC(O)C2O
6303,0.5883074488127991,0.7113899839071847,0.0190502583186523,0.2700937032566489,0.4449293372533052,0.0,0.1358645246598175,0.0052306613833438,0.3491619260091352,0.3378627730661361,9.134120781371808e-05,1.0,0.6160800457848589,0.3574519067665007,0.2338584659496785,0.8453301889621957,0.0,0.6220625595656888,0.0288105457876115,0.0,0.5961857215389674,0.0126890169052664,0.0326291168504704,0.0986289953347055,0.011514283189158,0.0139625960406593,0.1745121581554229,0.5304060125542129,0.279835748873836,S=C(NNc1ccccc1)NNc1ccccc1,2,2.236117207,S=C(NNc1ccccc1)NNc1ccccc1
3740,0.1283484625174651,0.5093754335764791,0.0,0.0949014398059887,0.2904098105702824,0.0,0.1390721546852154,0.0116935227170212,0.3415587539033361,0.2378395631656622,9.134120781371808e-05,1.0,0.5267123638910837,0.3597029922004808,0.1940056971011809,0.8350370858279194,0.0,0.6706339968431232,0.0181749609382015,0.0503346741482759,0.4338162826162794,0.0,0.012925587282781,,,0.0,0.175367749490851,0.78973638426947,0.0,C=CCSSCC=C,1,2.750211604,C=CCSSCC=C
250,0.4410190131190898,0.9378656538561292,0.0109622122369801,0.0212420867896776,0.4633640202152619,0.0335766908642588,0.1429067467134515,0.0134201716986649,0.351589529427396,0.4691035996984745,0.0205244918101572,0.8667346506612809,0.7695253069718127,0.3571031885003872,0.2699557679647776,0.8269888182150512,0.006668792743928,0.4502245614357538,0.0249959591242973,0.1221788406810258,0.8541194245962467,0.0154168328399009,0.050466897236694,0.1154346181920987,0.0479013483916122,0.0052359735152472,0.2040193813818904,0.4882696295079937,0.0,CCOP(=S)(OCC)OC(=CCl)c1cc(Cl)ccc1Cl,0,3.951523698,CCOP(=S)(OCC)OC(=CCl)c1cc(Cl)ccc1Cl
10084,0.9961792635270788,0.9422684621596428,0.0441734792850214,0.03063462298053,0.5184880478186447,0.0887147763071855,0.1359124639280212,0.0568517934625738,0.3466922921146366,0.5349887398255726,0.0085869979386802,1.0,0.8485722337776036,0.3572065032163345,0.25798232498611,0.8464779590822124,0.0441268575279084,0.408520102197312,0.0430883066036888,0.0308318529378149,0.9957117388510096,0.0248015434555316,0.0815622716619145,0.0923626381986105,0.1345090440293275,0.0076694341023355,0.1745499632589524,0.4131665144965311,0.1907702951857581,COc1nc(OC)nc(C(=O)c2cccc(F)c2N(C)S(=O)(=O)C(F)F)n1,2,1.955582701,COc1nc(OC)nc(C(=O)c2cccc(F)c2N(C)S(=O)(=O)C(F)F)n1
12611,0.4429491182224396,0.7098433071378081,0.0312357726795858,0.2831934632234343,0.5646359534135469,0.0707450846593678,0.0075613271721141,0.0376934242552464,0.3488704733454209,0.4071588213277484,0.2387120732937872,1.0,0.4754100944185129,0.3609894275781268,0.1178407188976352,0.9683385613402412,0.0060587090966886,0.4140195247769757,0.0283400082613458,0.0842686046560849,0.8571686548908034,0.0,0.0376349553145481,0.1950633820096227,0.0233258526649072,0.0,0.0348768794481326,0.4878630223331975,0.0,CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCC)OC(=O)CCCCCCC,3,1.834863039,CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCC)OC(=O)CCCCCCC
8540,0.5747719533425293,0.7436055102116955,0.0167976404916961,0.1126605525318936,0.475102757459568,0.0235816948864559,0.1358736462501202,0.024875468680231,0.3491339363925773,0.4136900881445026,9.134120781371808e-05,1.0,0.6482309434960631,0.3574128260660614,0.2601474380052838,0.8450129673860886,0.0,0.4181939710852488,0.025383883191753,0.055712786337184,0.8556726321014789,0.0409188421882593,0.0334287854506428,0.1564379995995672,0.0441416441100811,0.0363180957538491,0.1745125536541231,0.488008570872627,0.1248121295637656,CN(C(=O)COc1nc2ccccc2s1)c1ccccc1,3,1.599689524,CN(C(=O)COc1nc2ccccc2s1)c1ccccc1
2969,0.4423913996961213,0.735488324820629,0.0251786456580692,0.2668058393111625,0.5087896920713122,0.0480779788084048,0.0119323168092317,0.0304627610665276,0.3488534732326431,0.3902125875206031,0.114801741489645,1.0,0.4892609742263936,0.356274023478789,0.1473107389475356,0.9452763472233272,0.0060587090966886,0.4054591647250477,0.0228444173057236,0.1079578725763962,0.8565744684886601,0.0246523367723394,0.0235928392537406,0.2437611415683294,0.0552489295972365,0.0292992203320647,0.034847306378159,0.4879070077432171,0.0,CCCCC(C)C(O)C#CC1CCC(=O)C1CC=CCCCC(=O)OC,1,3.0304032910000003,CCCCC(C)C(O)C#CC1CCC(=O)C1CC=CCCCC(=O)OC
1010,0.5890295838752071,0.7298471477601691,0.026924523446624,0.3500554288679785,0.3394917832241124,0.0118621935246749,0.0097501780675343,0.0110722843636215,0.349055512001137,0.3763752879544986,9.134120781371808e-05,1.0,0.6778352537054728,0.3582593656121079,0.2179518565899255,0.9551297987576398,0.0,0.5381256639375023,0.0244284405811677,0.0785581194665064,0.85564639960588,0.0051802694592421,0.0242116925467968,0.0554854058182344,0.0145070877644708,0.0054076901935295,0.0348051276254933,0.4880207401050946,0.3470221716616058,NNC(=O)c1ccncc1,2,2.024481709,NNC(=O)c1ccncc1
8185,0.574055567379774,0.7559146838960148,0.0228072606346127,0.2869655257962335,0.4766691887964261,0.0363584774466237,0.0111046673998655,0.0238464449461334,0.3472604334096238,0.4040277261907014,0.0379892600421372,1.0,0.5711171723399502,0.3571876259803136,0.2224805801212291,0.9497887933356848,0.0117990747112911,0.5196289506683489,0.02069287548715,0.0778936313821091,0.8558342344175683,0.0532647344780415,0.0247212228292393,0.2412927975067115,0.09109523229289,0.0350964455476754,0.0348431393580461,0.487912355839826,0.0672250873121265,CC(C(=O)O)c1ccc(N2CC3=C(CC=CC3)C2=O)cc1,1,2.936414119,CC(C(=O)O)c1ccc(N2CC3=C(CC=CC3)C2=O)cc1
6708,0.5753163580690261,0.7731824500968192,0.0318929511668877,0.2981315621002093,0.5150614174556759,0.0483271847003044,0.0660275190855201,0.0290734695229905,0.3488601926619729,0.3862891153473989,0.0197823962175663,1.0,0.662749665205455,0.3566198866315176,0.2528354825133777,0.9469826699602802,0.0058633814946676,0.3751466667903662,0.0289362619205833,0.0947845238820134,0.8558537363051687,0.0658383946580312,0.043231364650915,0.277642587847788,0.1628460608695784,0.0317340189861134,0.2040017886343608,0.4876848227615667,0.0988395250178143,COc1ccc2c(c1)c(CC(=O)NO)c(C)n2C(=O)c1ccc(Cl)cc1,1,3.679390621,COc1ccc2c(c1)c(CC(=O)NO)c(C)n2C(=O)c1ccc(Cl)cc1
1451,0.576071070636716,0.7490939010705397,0.0237217680476652,0.3230357715232542,0.4971849689138767,0.0355504021401366,0.0114512266609505,0.0261194861094692,0.3490220062388495,0.4002783873075901,0.0302735197050079,1.0,0.5803802721718888,0.3570143097644792,0.200290973748779,0.948872716056221,0.0,0.3851549751934924,0.0215226019647635,0.0551706017672559,0.8556931204008854,0.025602933929826,0.0315327863888994,0.213009471293402,0.0956728887406726,0.0112819549522427,0.0348112640224545,0.4877066857219762,0.0996178354356199,CNC(=O)C(=NOC)c1ccccc1COc1cc(C)ccc1C,3,1.638683564,CNC(=O)C(=NOC)c1ccccc1COc1cc(C)ccc1C
1795,0.9965964246615464,0.9361508087448126,0.0113541439854312,0.2758498462319899,0.4040892244557159,0.0434494099844974,0.0107339650433716,0.0101390340728975,0.3532138127829592,0.5008668977734736,0.009205005846731,1.0,0.7156880484790688,0.3573559852722444,0.3078798361421982,0.95077483452647,0.0176858145172782,0.5705735003283378,0.0103015391246565,0.0,0.9966641028799296,0.0450245389521894,0.0363721212695271,0.0832281087273516,0.0406773778846502,0.0153025948741964,0.0608809435214296,0.4131277235588662,0.1832604949270201,Fc1ccc2nc(C(F)(F)F)[nH]c2c1,0,4.090025762,Fc1ccc2nc(C(F)(F)F)[nH]c2c1
3947,0.4423380931169889,0.7516225280018364,0.0171697777073972,0.2661253889382681,0.4768635476118128,0.0354438884111308,0.0113137593014455,0.0119430526340635,0.3489167003317482,0.4230827211936479,0.0285147803335563,1.0,0.5153947635970233,0.3571664502600681,0.2387127678515881,0.949610227973638,0.0117990747112911,0.4455493526157988,0.0155780248199565,0.0258894014028364,0.8566729069357182,0.030507662849181,0.0187093088137544,0.2562169466300042,0.1510889036489713,0.0162336453120958,0.0348439919423306,0.4879132243924666,0.0,CCC(c1ccccc1)C1C(=O)Oc2ccccc2C1=O,1,3.146628737,CCC(c1ccccc1)C1C(=O)Oc2ccccc2C1=O
13275,0.4397522308544241,0.9377192967832728,0.024026603852016,0.2435464381587621,0.5385389681261922,0.0379022711918217,0.0111032688597708,0.0340601367934844,0.3490789773247038,0.3064095831742936,0.1532487566965082,1.0,0.4536523464550955,0.3573486273692766,0.1347243989763238,0.9505368202225858,0.0121174181933772,0.5965126380641004,0.0217991774573013,0.0280895348853616,0.7116294836743876,0.0725310766802162,0.0174414720152077,0.3430939664079094,0.1409484210288091,0.0706804762077835,0.0347539287584518,0.4882608138542268,0.0,C=C1/C(=C\C=C2/CCCC3(C)C2CCC3C(C)CCC(O)C(C)C)CC(O)CC1O,0,5.104,C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CCC(O)C(C)C)CC(O)CC1O
10981,0.5745850944108242,0.9377234280695672,0.0233813020843642,0.2431318404587218,0.5467886238532261,0.0590267804788949,0.0110271350830923,0.0669364164157317,0.3491263240669578,0.4116779611769621,0.1491619362035931,1.0,0.5134124202209136,0.3572155330027017,0.1491950149184657,0.9498888748906412,0.0058740282821991,0.4135757591836938,0.0212136994666043,0.0561790697707233,0.8565677432090268,0.1827950070444841,0.0330374624702096,0.307817533072607,0.1401111639669332,0.1589615326860063,0.0348433353331395,0.4879312494190515,0.0475176323701111,CCCCCCCCC[N+]1(C)C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12,2,2.52013975,CCCCCCCCC[N+]1(C)C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12
1645,0.575157980198781,0.7301560748951125,0.0051901264870642,0.2774706250979354,0.5067592596813846,0.0230189902985977,0.0112803742772462,0.0067413735579888,0.3527068343365543,0.4491882221913154,0.1040259471271974,1.0,0.4678435499150028,0.3570300799872795,0.1605699804913508,0.9489836680492816,0.0,0.5082087815224821,0.0047089671521703,0.0819812683068584,0.8533594612153426,0.0251643919746284,0.0141690232779891,0.2451280059981123,0.0349164124699611,0.0287352000030669,0.0347526084984203,0.4882402817287188,0.055513268263959,CCCCCOC(C[n+]1ccccc1)c1ccc(C2CCCC2)cc1,1,3.131637909,CCCCCOC(C[n+]1ccccc1)c1ccc(C2CCCC2)cc1
2412,0.5815811544608518,0.941228160911131,0.0433658623488192,0.0315735190725913,0.4352401357938751,0.0456414066922704,0.1359126901173053,0.032005808583143,0.346534596508658,0.4395320754702686,0.0175316273635084,1.0,0.7487677446464925,0.3572071094409342,0.2165825284436912,0.8463983213884566,0.0148357820103616,0.5244448556790039,0.0423555611429392,0.0817094840792222,0.995201295706268,0.0124260028731327,0.0490793304103102,0.0827441123671898,0.0239506741958061,0.0052359735152472,0.174549956890104,0.485285148989759,0.1458963851183989,Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCCO,2,1.7651182580000002,Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCCO
8606,0.5760795190124208,0.7287845001949671,0.0321384033729883,0.2986992083958655,0.411345096922926,0.0354438884111308,0.0660258760795348,0.0288235932484132,0.348511114412565,0.499949823014927,0.0103079165089854,1.0,0.7883815248070531,0.3601623148214589,0.2582004782988298,0.96450033978177,0.0117884279237596,0.4192192037410485,0.0291589590704189,0.0265388823119662,0.8566780653393076,0.0125062767852494,0.0438035261265385,0.0559789128684531,0.0349164124699611,0.0036275888621972,0.2040017844686195,0.4879060558122957,0.2507761394050487,CCOC(=O)C(=O)Nc1cc(Cl)ncn1,2,2.156895404,CCOC(=O)C(=O)Nc1cc(Cl)ncn1
2332,0.5741343519560005,0.9363823468042748,0.044739602921673,0.1159539179815014,0.5677717865831801,0.0718023658577546,0.135645566609637,0.0566357297218505,0.3471811755945746,0.4388297392905997,0.0904450959262664,1.0,0.6378169538599954,0.3570705353064473,0.2335704433997494,0.8493469160970829,0.051490827283814,0.4449202815145108,0.049679423860922,0.0207670701090875,0.8568309777434747,0.1622394562020335,0.0569686734827295,0.3179848102483561,0.2317730455104294,0.1702032312209665,0.1745017059766887,0.4878635999817058,0.0764417736328517,CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)Oc3ccc4c(c3)CCC4)c3ccccc3)C(=O)N2[C@H]1C(=O)O,2,2.393196895,CC1(C)SC2C(NC(=O)C(C(=O)Oc3ccc4c(c3)CCC4)c3ccccc3)C(=O)N2C1C(=O)O
12209,0.5882357001654641,0.7547585034017543,0.0240899463568162,0.2694584377886133,0.4937171685965807,0.0363584774466237,0.0109214388998677,0.0171676468054573,0.3489249381300924,0.4024831861270758,0.0205244918101572,1.0,0.596760551415156,0.357436090767413,0.2247167022547279,0.9509707484698744,0.0058740282821991,0.5285944087120997,0.021856647689517,0.0,0.8558383714339013,0.0632724692005871,0.0328536866911772,0.2146115192896394,0.1080873340811446,0.0280682219054521,0.0348171747777065,0.4879708987326794,0.1234279238466744,CC(C)C1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O,2,2.315764689,CC(C)C1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O
6178,0.4394278490799361,0.7400086157558551,0.008008867950672,0.2889883449928316,0.3572010455893621,0.0126340903972739,0.0112406505725298,0.0052246875684245,0.352895579827446,0.3305467214787932,0.0394734512273189,1.0,0.460981492267459,0.3569924210672489,0.1594635129772204,0.9487626122149704,0.0,0.602231750211856,0.0072663924857671,0.0,0.7122063246160554,0.0154168328399009,0.0058237091631635,0.0912074114891395,0.0426752498792811,0.0052359735152472,0.0347353902564678,0.4883122256210398,0.0,Cc1ccc(C(C)C)cc1O,2,2.257129625,Cc1ccc(C(C)C)cc1O
10398,0.4402821411748465,0.7381872504313841,0.0480532077040321,0.2599921599433034,0.3686470853775571,0.0758045423836435,0.0065123019240349,0.0690744778357842,0.3524252994539285,0.3541329646343363,0.0361190704168532,1.0,0.5678713542842355,0.3613746826986068,0.1217316392631894,0.9699392760496068,0.0373506280921243,0.6893157393849143,0.0435983549146027,0.0,0.7120804779915503,0.0,0.034179012472321,0.0466574788514509,0.0575264994862477,0.0,0.0347824719302833,0.4882574973658665,0.0,OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,3,1.130147858,OCC(O)C(O)C(O)C(O)CO
2318,0.4423084727013613,0.739939734647099,0.0140659949721886,0.2929521298779036,0.4430777012070056,0.0353011962482369,0.066107777482625,0.0253984606341737,0.3491127271068686,0.4563795584453997,9.134120781371808e-05,1.0,0.6758761485561215,0.3574575641096962,0.2794142734371362,0.9507420132953918,0.0059250464290919,0.3954322869548261,0.0127619834413893,0.0476963874035637,0.8565425600624536,0.0161929921688284,0.0365366791166988,0.1144106808332449,0.0316580526978606,0.0052359735152472,0.2040193664590999,0.487938035269184,0.0,O=C(COc1ccc(Cl)cc1Cl)OC/C=C/CCl,2,2.752779958,O=C(COc1ccc(Cl)cc1Cl)OCC=CCCl
8081,0.4399165995005032,0.7427470591529327,0.00365407074566,0.2859511539835333,0.4150083225668366,0.011719501361781,0.0123788540937397,0.0067413735579888,0.3530565011481261,0.3485566705029039,0.0205244918101572,1.0,0.4560182498732438,0.3559656017317062,0.1927982507572282,0.94376930357515,0.0,0.380097787592825,0.0033153140209407,0.0,0.8535990698840361,0.0230495558237507,0.0066897758799366,0.1609798427396158,0.0305022958324329,0.0112819549522427,0.034752625449507,0.4882403707615234,0.0,CC(C)COc1ccc2ccccc2c1,3,1.5285850580000002,CC(C)COc1ccc2ccccc2c1
12788,0.5735976196142947,0.5067453982125402,0.0207803004810071,0.3206243244579139,0.2654883583347613,0.0252681807945478,0.0036977029944833,0.0369763886866273,0.3524258177424204,0.2591877529843978,9.134120781371808e-05,1.0,0.5846302179521182,0.3639148207633975,0.0902550797682357,0.982800672606586,0.0,0.6671122587500354,0.0188538280562489,0.0572634389105794,0.7111669816773966,0.0,0.0177031369988587,,,0.0,0.0347445022050644,0.4882608549198948,0.1721502855656678,OCCNCCO,1,2.6995362860000003,OCCNCCO
8555,0.441424185172417,0.9365974135234998,0.0147667214315406,0.2601112712790469,0.4152415055783162,0.0244962839219488,0.0109864375753502,0.0167329018434002,0.3491680036097068,0.352385364132686,0.055728576460387,1.0,0.4962090272786476,0.3572302150233962,0.1838293361736334,0.9499319424555174,0.0055595223406923,0.5348250641220267,0.013397747885275,0.024338748829441,0.8556468769880431,0.0174369185982576,0.0117778851887174,0.099827949499693,0.0145070877644708,0.0262194931489534,0.034806650679662,0.488011463504525,0.0,O=C(c1ccccc1)C1(O)CCCCC1,2,1.815352441,O=C(c1ccccc1)C1(O)CCCCC1
9997,0.5735991435234638,0.7412590129651706,0.0127714325303351,0.1184216618909436,0.4890670354243528,0.0126340903972739,0.1356454852021054,0.0237637640709535,0.352639528535649,0.3140617968247506,0.1214662332828921,1.0,0.503166045054331,0.3570461411924427,0.1438474531708866,0.8493209539707468,0.0060587090966886,0.5918001821972392,0.0206749160395826,0.0478481369909818,0.711308389425748,0.0222733964948232,0.0192913953647266,0.1926450188339059,0.0654095241471157,0.0287978543338598,0.1745016993747465,0.4883121256006726,0.0540731432700639,CCCCCCCCNC(C)C(O)c1ccc2c(c1)CCCS2,2,1.923706312,CCCCCCCCNC(C)C(O)c1ccc2c(c1)CCCS2
3356,0.5742361715119093,0.9391012775978808,0.0230408361210633,0.2639887951749755,0.4607021302845576,0.0237243870493498,0.0114482534406342,0.0121308184724342,0.3489184632219493,0.4120581063230382,0.0082645062625279,1.0,0.602841398643087,0.3569728515482072,0.2603187016890737,0.9487186086920056,0.0114842547810008,0.562156340956635,0.0209047969684452,0.0,0.8558306329731673,0.0476225087424093,0.0251897414013934,0.1600446675270602,0.0380193254137702,0.026317913725396,0.0348150524543741,0.4879712931678348,0.1327731613916172,O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1,2,2.217179341,O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1
5159,0.4399648589599041,0.727806581869622,0.0049605099071636,0.269070785362244,0.2811986358378464,0.011719501361781,0.0071843596153491,0.0124033920325368,0.6555480471704437,0.2964543354727227,0.0560031246466569,1.0,0.4758212299714663,0.3608151081424098,0.1341610678718667,0.9675006646062344,0.0,0.5097522970168077,0.0045006375603886,0.0,0.8535073008181145,0.0414421556739368,0.0065439335530707,0.0554854058182344,0.0145070877644708,0.0600257324329645,0.0347536418883228,0.4882434852573756,0.0,C1CCC2OC2C1,2,1.968,C1CCC2OC2C1
12107,0.4421738088267224,0.9376435760158842,0.0140659949721886,0.0285482729453823,0.3878065433432872,0.0336788742236962,0.1359079669226693,0.0129117818656008,0.3504912877443871,0.4907041463103169,0.0579548632381597,0.8513093809557422,0.6466927462345825,0.360755528252057,0.1570472136540666,0.8695545504365557,0.006896935284726,0.548891156186243,0.0162856270541118,0.0750652721327651,0.8546287525636068,0.0176865462444915,0.032098288608406,0.0636530068348269,0.0145070877644708,0.0114714432192021,0.2040208280159223,0.4881261682862018,0.0,CCCC1OP(=O)(Cl)OCC1CC,0,3.957396553,CCCC1OP(=O)(Cl)OCC1CC
2542,0.6057669080253205,0.7122210607099078,0.0110691027138304,0.2981370246785993,0.371413791999727,0.0,0.0660272147477785,0.0193747825076058,0.3529466513999674,0.3298639559896845,9.134120781371808e-05,1.0,0.6400242472983365,0.3574490252803395,0.2173891867319917,0.9509310805906992,0.0,0.5183488066431883,0.010042923079686,0.0836365065494514,0.7428538740691513,0.0125062767852494,0.025590965210804,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.2040017830299224,0.5239096127032552,0.3097990003912542,CN(C)/N=N/c1ccc(Cl)cc1,1,2.705,CN(C)N=Nc1ccc(Cl)cc1
8755,0.6024036059635203,0.7286966676593571,0.0201983412181555,0.2855223542590964,0.3897503728477042,0.0235816948864559,0.0109370066415527,0.0129009387924007,0.3491614944262096,0.4990871635130092,0.0090066018551187,1.0,0.6626339669390842,0.3572464422028209,0.2488950937149207,0.950052679491376,0.006048062309157,0.4356231036694356,0.0183258202977676,0.0,0.8565369707054189,0.0167359490870049,0.0258895536268216,0.087452212851544,0.0190096627068851,0.0106088868825269,0.0348394004793839,0.4879538026356363,0.1938467812548528,O=C1N=NC(c2ccccc2)CO1,1,2.601505691,O=C1N=NC(c2ccccc2)CO1
7851,0.1332408451050568,0.5284159657830099,0.0,0.3172450011826426,0.3659626106181126,0.0,0.0095116311839124,6.257541731269304e-05,0.6208818731450768,0.2412740652635314,0.0569382194592989,1.0,0.3783626748292641,0.3587479051958969,0.1421541392173981,0.9573899624090846,0.0,0.6399386310881855,0.0,0.0,0.4566614146963236,0.0,0.0,,,0.0,0.0023524835078829,0.7882171755310057,0.0,C1=C/CC/C=C/CC/C=C/CC/1,2,1.96,C1=CCCC=CCCC=CCC1
5706,0.9956570738991276,0.7670698177928464,0.0631762307250737,0.3351281249937377,0.5932208630790229,0.0816074371554922,0.0113667378854023,0.0390532707595831,0.3253508475372977,0.4884014897831564,0.0202398209351513,1.0,0.6955633716781282,0.3570838855680144,0.2849944671534778,0.9492098079588404,0.0471704729462718,0.4668406733977756,0.0573193728560909,0.0797811348243332,0.9951952834147546,0.0434140743514815,0.0828691334453475,0.3933958315980184,0.1998095230677367,0.0202246312116206,0.0608288198573343,0.413259230913846,0.1254547754552367,CCOCn1cc(F)c(=O)n(C(=O)c2cccc(C(=O)Oc3nc(OC(=O)c4ccccc4)ccc3C#N)c2)c1=O,2,2.479834341,CCOCn1cc(F)c(=O)n(C(=O)c2cccc(C(=O)Oc3nc(OC(=O)c4ccccc4)ccc3C#N)c2)c1=O
12909,0.5736514984580128,0.942441277829606,0.0420950533462657,0.030139020325727,0.4587145474718497,0.0416530451411508,0.1361839590841435,0.0290045056637454,0.3454480003189125,0.4309286930225459,0.0590829900534157,1.0,0.752095869103397,0.3587509110484965,0.2140645062533306,0.842028066655465,0.0249243029841416,0.5236585043015173,0.054356064007471,0.0507703348022055,0.8553292830563681,0.0551827771758102,0.0563379746799154,0.086285374076197,0.071686106072974,0.0739388593192005,0.1745682853996082,0.4878885454869935,0.1206997305958254,CCN[C@@H]1C[C@@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21,2,2.226264725,CCNC1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
1563,0.5765177015840408,0.7668968306814615,0.025127179872919,0.3194018033392768,0.4569805929430414,0.0118621935246749,0.0095365201907129,0.0221368770507047,0.3488620947986056,0.4201407379524317,0.0394734512273189,1.0,0.6123709832450348,0.3584686462069675,0.1978653563774902,0.956392793866102,0.0,0.4676370768807848,0.0227977227420484,0.1049897054392709,0.8558455244553245,0.0282756575722847,0.0325587458393417,0.1414133042128233,0.0573109837035973,0.0078247811925409,0.0348150431979709,0.4879703244153927,0.2055585847181979,CCCNC(=O)Cc1cnc2cccc(C)n2c1=O,1,3.015877582,CCCNC(=O)Cc1cnc2cccc(C)n2c1=O
6574,0.5740544192540014,0.7412902665998942,0.0080405392030721,0.1184836299491453,0.4531399838774864,0.0118621935246749,0.1356452106286874,0.0225272746260444,0.3491173792287306,0.3626119443916321,0.0862259580373846,1.0,0.5324357882742929,0.3572763827651915,0.1572323696325104,0.8493839353730138,0.0,0.5086790040713698,0.0163826080709757,0.0780305090196669,0.8556500020146128,0.0063445084526332,0.0197207843658147,0.115350165534334,0.0299713482818298,0.0069812980203296,0.174501698123736,0.4880208149356009,0.0710647863473901,CCC(C)N(C(=O)SCc1ccccc1)C(C)CC,3,1.44630256,CCC(C)N(C(=O)SCc1ccccc1)C(C)CC
13021,0.5772891227068937,0.937422669865966,0.0815693105564242,0.0312694560140315,0.5004394080091443,0.0836879647390972,0.1357456379057907,0.0652016766478398,0.3487732932857408,0.5314671301650333,0.0363019469481683,0.7822481574243236,0.7925875433250934,0.3598676393353773,0.2219716633734504,0.8696085247729705,0.0441984928101157,0.5044508773956786,0.0775309351484347,0.0,0.8557445293316692,0.0798784374079294,0.0885416348613836,0.0645093520262892,0.145825207000516,0.0331799624958837,0.1650846322654325,0.4879595823961977,0.2642228342927066,Nc1nc(=O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,3,1.322127238,Nc1nc(=O)c2ncn(C3OC(COP(=O)(O)O)C(O)C3O)c2[nH]1
11175,0.1390063133862442,0.7571790314487116,0.0,0.2787448882741581,0.4158715312606946,0.0,0.0108982423503722,6.257541731269304e-05,0.3528590988600054,0.2624330328937735,0.0883300409554051,1.0,0.374577300826533,0.3577322829283806,0.1312192054314442,0.9524225477152458,0.0,0.5758707922192344,0.0,0.0,0.5990499376823382,0.0295637215928585,0.0,0.1759123907783508,0.0995435401486161,0.0358840698374685,0.0026954299318843,0.7865912720822179,0.0,CC(C)=C1CCC(C)C2=C(C1)C(C)CC2,3,1.435328255,CC(C)=C1CCC(C)C2=C(C1)C(C)CC2
8929,0.5734049511191783,0.7143202839410485,0.0206021496862566,0.3222576852136973,0.4144234112673308,0.0,0.0113716157488554,6.257541731269304e-05,0.3544952102289387,0.3132023430430833,0.0095658209163945,1.0,0.5035340927652615,0.3570212298670316,0.2092130327803791,0.9489820564173344,0.0,0.6007748226222924,0.0186921930281424,0.0497618667987381,0.5776831765033823,0.0250125535704988,0.0116970727645728,0.184745215781872,0.0222338363809502,0.012091962873991,0.0174351631220791,0.5357253993595509,0.1467837833512243,Nc1ccc(Cc2ccc(N)cc2)cc1,1,2.686594653,Nc1ccc(Cc2ccc(N)cc2)cc1
11331,0.4417513443341669,0.9368044829668276,0.0750331558423563,0.2533221394852126,0.4908653907193344,0.1362312272635344,0.0067418823791982,0.1167973232154714,0.3524456209616914,0.3931504389690997,0.0809607327081015,1.0,0.588443396430838,0.3613568522418812,0.1531642193824905,0.9697929786376408,0.074072244301235,0.5261440735204929,0.0680770819489592,0.0,0.8548190299033979,0.0688364136259678,0.0669850244297329,0.0833481614507303,0.1380968484195996,0.0289304466609939,0.0348481088704422,0.4881021226484798,0.0,OCC1OC(OC2(CO)OC(CO)C(O)C2O)C(O)C(O)C1O,3,1.5343596659999998,OCC1OC(OC2(CO)OC(CO)C(O)C2O)C(O)C(O)C1O
10355,0.5743187991996501,0.7655645587520257,0.0244897959183673,0.2814968156167248,0.6129510659515892,0.0703170081706861,0.0119853967760983,0.0586910910500323,0.3524454776997687,0.4590157275488675,0.0558197813367473,1.0,0.5608026360520082,0.3569652378967846,0.2174187614813569,0.9485769220822744,0.0,0.3795728065273904,0.0222194285303783,0.1344653596855494,0.8547901765862591,0.095809230441387,0.0547392873695179,0.7280081771035579,0.3901566918916254,0.0407017706501176,0.0348126451013957,0.4881249550800834,0.0601473403985658,COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc4c(c3Oc3cc5c(cc3OC)CCN(C)[C@@H]5C2)OCO4)CCN1C,2,2.4819576,COc1ccc2cc1Oc1ccc(cc1)CC1c3c(cc4c(c3Oc3cc5c(cc3OC)CCN(C)C5C2)OCO4)CCN1C
1767,0.581850464249343,0.7310714700869321,0.0427047249549674,0.3303687093322945,0.4804541227554413,0.0363302947025227,0.0111449560812563,0.0162986251499161,0.346850578932178,0.4296563133674426,0.0098403691026644,1.0,0.6936796679154892,0.3572421970588113,0.268115705431167,0.9500865918144876,0.0097736152339144,0.46839047076051,0.0387457121818932,0.1304942780773061,0.9953581061127008,0.0188198835219952,0.0495800609198514,0.1545313797366336,0.0191493215295859,0.012091962873991,0.0349794551590049,0.485227536951996,0.1722648379544038,O=[N+]([O-])c1cccc(C=NOCc2cccc([N+](=O)[O-])c2)c1,2,2.478938589,O=[N+]([O-])c1cccc(C=NOCc2cccc([N+](=O)[O-])c2)c1
6633,0.5956543048208405,0.9411985456203866,0.0365248718304004,0.0305224794687033,0.4242713976086527,0.0326887160952503,0.1360995610811758,0.0450413722291191,0.3467423319229786,0.4276031146736112,0.0167114551997289,1.0,0.795788016854393,0.3637786888450268,0.213528312904652,0.8428180937858837,0.0097643157379881,0.5304023100067742,0.0462922720497117,0.0616637058756298,0.8557330652344326,0.0264495454546206,0.0576164417940511,0.0106559359215167,0.017271424783737,0.0222848866274277,0.1745551550806321,0.4879325392161265,0.3119547856700144,CCS(=O)(=O)c1nnc(N(C)C(=O)NC)s1,3,1.547088479,CCS(=O)(=O)c1nnc(N(C)C(=O)NC)s1
7605,0.575259383575754,0.7566708955147545,0.0224667946713117,0.1157415605174976,0.5399521397281325,0.0237243870493498,0.1357582047699619,0.0660291497428077,0.3489248901126848,0.3725896963368182,0.0569382194592989,1.0,0.6050785081979349,0.3569410897092412,0.1912721776860599,0.8479432459664761,0.0,0.4939012055894308,0.0305274689750543,0.1667220198191919,0.8558467213027655,0.1002671889322601,0.0479468490695928,0.268285101221991,0.0662542441886836,0.0827683691045204,0.1745136363881086,0.4879716182367954,0.1830804338613048,O=C1[C@H]2CCCC[C@H]2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1,2,2.6904873460000003,O=C1C2CCCCC2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1
11740,0.5747663534483085,0.9349707934160894,0.0,0.2272540363344199,0.2693948746824149,0.011091493833384,0.2091793599383026,0.0379716670044886,0.3524437865333862,0.3684194869863393,9.134120781371808e-05,1.0,0.5206785708075784,0.3640233972091632,0.1088925708389554,0.9819018772666334,0.0,0.5164589225449547,0.0,0.0,0.5707714927132483,0.0,0.0125072017329386,,,0.0,0.590896541425235,0.5354108501747366,0.1856315946346415,C[N+](C)(C)CCBr,1,2.944144872,C[N+](C)(C)CCBr
12862,0.4422115345944313,0.9378568085038662,0.0140659949721886,0.0244090345698205,0.3815725530250108,0.0336788742236962,0.139144706328734,0.0382072357972742,0.3513572414759942,0.4585842735519627,0.0103079165089854,0.8707050950541859,0.6551077446643596,0.363778480041842,0.1466515775701601,0.8419564606163922,0.0067472271147498,0.538331097694539,0.0253731075232125,0.0873746114050403,0.8545907820003137,0.0,0.0386831339176718,,,0.0,0.1745784217877923,0.488120485677803,0.0,CC[S+](C)CCSP(=O)(OC)OC,0,4.398517502,CC[S+](C)CCSP(=O)(OC)OC
11826,0.4395916324242508,0.7407056353047023,0.016017735901344,0.264695344564252,0.4658311965093149,0.0252681807945478,0.0113956972823655,0.0103867997195363,0.3524447209061827,0.3387584971869606,0.0569382194592989,1.0,0.4760734024146611,0.3570860691364417,0.1830682707244339,0.949227985892784,0.0,0.6072245748968914,0.0145327849715342,0.0,0.7123649999990439,0.0231113592555256,0.011700346132892,0.2732653442923673,0.0726556814345314,0.012091962873991,0.0347446719594832,0.4882607461240771,0.0,CCC(c1ccc(O)cc1)C(CC)c1ccc(O)cc1,2,1.887893669,CCC(c1ccc(O)cc1)C(CC)c1ccc(O)cc1
3381,0.5747140126070815,0.7148673976223818,0.005103030542964,0.3531789780675913,0.2987700250050758,0.0,0.0099751288877304,0.0051008047451051,0.3545202965712822,0.3001778515273801,0.0205244918101572,1.0,0.4883884173433666,0.3580683421859508,0.1784464103126765,0.9542548521614168,0.0,0.5255446685556736,0.0046299455828738,0.0520192371545402,0.7151696373995119,0.0146520146520146,0.0065440810225542,0.0511884289605477,0.0072535438822354,0.0046831970833925,0.0175676859330601,0.5354242169315655,0.1539752173012786,Cc1ccnc(C)c1,1,2.7289864980000003,Cc1ccnc(C)c1
7060,0.9965234626339968,0.9361520166422616,0.0200637383954551,0.2754051143252327,0.4684619889033188,0.032587057488373,0.0109806987420308,0.0149877504587259,0.3490443086579031,0.4659210303985516,0.009205005846731,1.0,0.7374807734117811,0.3572494645938037,0.2934104889276923,0.950103227113526,0.0171707549523163,0.5062990136023164,0.0182036960543093,0.0271096853185327,0.9966176105157952,0.0517474686818031,0.0439994882211737,0.1504352161365193,0.0596824975372054,0.0224877340249157,0.0608763272958926,0.4131884259334143,0.1994759779690183,O=c1[nH]n(-c2cccc(C(F)(F)F)c2)c2ncccc12,2,2.445948078,O=c1[nH]n(-c2cccc(C(F)(F)F)c2)c2ncccc12
5711,0.5764954035865386,0.748666763940047,0.0292404837783804,0.0579524945517933,0.4685955086746757,0.0229834874354669,0.1357082292972359,0.0332906215966983,0.3524411691455559,0.4005834205973531,0.0073150520623366,1.0,0.6884564072194843,0.3572462134139919,0.2558406571469115,0.8483965969646302,0.0110929921398446,0.2668131858467917,0.0265296959465526,0.0536485676304989,0.9948844194380002,0.0473665745241502,0.0393859987771889,0.152884449723909,0.0866576849488682,0.0191940857916925,0.1745091658764128,0.4882041201951737,0.1943439351031604,COc1cc([S+](C)[O-])ccc1-c1nc2ncccc2[nH]1,1,2.960091579,COc1cc([S+](C)[O-])ccc1-c1nc2ncccc2[nH]1
1290,0.5957044289744438,0.7288724019122307,0.0394346681446584,0.2884788861805896,0.4627459146506827,0.0362157852837298,0.008661076924549,0.047773814266957,0.3490896594462768,0.4770299504023361,0.0397479994135888,1.0,0.6466536618857461,0.3592324954316294,0.1554440005885097,0.960029996064674,0.0121067714058457,0.4301372626420612,0.0357788114437599,0.0572634389105794,0.8565254274033466,0.0094099417609976,0.051983355769409,0.0776817306982259,0.0191754998287492,0.0036275888621972,0.0348410550482868,0.4879412894461736,0.3215486299902907,CCOC(=O)NNc1ccc(N(CC)CC(C)O)nn1,2,2.138428407,CCOC(=O)NNc1ccc(N(CC)CC(C)O)nn1
4327,0.5737016710529221,0.7521367958333428,0.0224826302975118,0.3304270129663903,0.403635107087295,0.047020697610018,0.0106979094463567,0.0202134105842296,0.3490402011120943,0.466112796478728,9.134120781371808e-05,1.0,0.6604829943919595,0.3574375166215151,0.2318757786159702,0.9508634332479404,0.006048062309157,0.4217312176707374,0.0203983405470447,0.0308318529378149,0.8566649096009887,0.0305583032697751,0.0321411417119358,0.0847261424322829,0.0456588129002588,0.0121447317487623,0.0348454192011036,0.4879217016907822,0.0826417645440221,CNC(=O)Oc1cccc2c1OCO2,1,3.317294109,CNC(=O)Oc1cccc2c1OCO2
11462,0.4422951960687973,0.729948203054433,0.0140659949721886,0.3424419109625191,0.3868030667907602,0.0353011962482369,0.0109154376439629,0.0199628429480521,0.3491410334225379,0.4194710116159283,0.0103079165089854,1.0,0.5471564197897221,0.3572563180774303,0.1940822604968647,0.9500308394110478,0.0,0.3751010967890406,0.0127619834413893,0.0,0.8565410671482592,0.0094099417609976,0.01851883956376,0.0998145112980487,0.0190096627068851,0.0060459814369954,0.0348413795013197,0.4879386965776424,0.0,CCOC(=O)c1ccc(OC)cc1,2,1.946131849,CCOC(=O)c1ccc(OC)cc1
1190,0.4422545017323025,0.7508198413816534,0.0147667214315406,0.2755663637880663,0.459919541895928,0.0244962839219488,0.0660274407364751,0.0112589689847476,0.3473584110152151,0.4042061089198613,0.0838774673998598,1.0,0.540537346963825,0.3568584234434968,0.2009285981343545,0.948027422398688,0.0059250464290919,0.5802257228555149,0.013397747885275,0.0219728006738215,0.8556559914164351,0.0469690843461599,0.0173484248636783,0.2592407979767955,0.1284971402685741,0.052740744934071,0.2040017857363086,0.4879529197329511,0.0,O=C(O)C1CCc2cc(C3CCCCC3)c(Cl)cc21,0,3.832476199,O=C(O)C1CCc2cc(C3CCCCC3)c(Cl)cc21
7829,0.5754619070136349,0.7647704936183894,0.0167105445475959,0.2949667664909519,0.5589032955465469,0.0,0.0660685092533301,0.01582522396623,0.3528718928373539,0.3784966352872357,0.0294397524574623,1.0,0.5773349822762212,0.3573197608572226,0.2703686800539729,0.9506963882169078,0.0,0.464359064390228,0.015161365636393,0.1201390541191457,0.7186739199747932,0.0602336867468977,0.0400666666572915,0.4521066848714927,0.1913477315872872,0.0253931220353811,0.2040105879311866,0.5352828522529016,0.1617135925186844,CC(C)/N=c1/cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1,3,1.751,CC(C)N=c1cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1
4206,0.5736089603170409,0.7403198828418944,0.0188285595518517,0.3384312051506013,0.3902519394634645,0.0353011962482369,0.0107007108699314,0.0129009387924007,0.3473648190571635,0.45532233974929,0.0103079165089854,1.0,0.6428694789338636,0.3574262121636288,0.2292073956085981,0.9508912853138192,0.0,0.4199169021313463,0.017083026526104,0.0817094840792222,0.8556796335429344,0.0272792281255062,0.0257520072475894,0.0974463638374634,0.0349164124699611,0.0126407582727362,0.0348119211451181,0.4879967279441695,0.0953280256027941,CC(=O)Nc1ccc2c(c1)OCO2,2,2.253277413,CC(=O)Nc1ccc2c(c1)OCO2
6486,0.9984389637468684,0.9786978099576602,0.0238167818048654,0.031074940526319,0.5276661952329196,0.2054865150046896,0.1359208081379157,0.0560492623168507,0.3454550743953259,0.5820061117508263,0.0693938025874741,1.0,0.7051147695832193,0.3611013897158515,0.3141377195834792,0.8463827598888675,0.0565667837754635,0.5595201888369974,0.024618810725382,0.0,0.998390931581738,0.0,0.1194301596344903,,,0.0,0.1745509783706863,0.4130473556309328,0.0359438827339042,NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,1,3.4626956680000003,NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
3965,0.5742023416499815,0.7741620568328463,0.0791345830281676,0.2183044542147969,0.5583052800868363,0.1113911229576683,0.4201127241158169,0.1073452955530056,0.3471544872262732,0.400425178696586,0.0373287134157651,1.0,0.7368398983079443,0.3570610817711957,0.2353826791808875,0.8652740052512345,0.0554399593321235,0.5146104473893731,0.0717982794849229,0.1031717874629643,0.8560060512797796,0.0154075728370171,0.0899568574356505,0.1918782209598193,0.2846933504638422,0.0034008645583099,0.999973819317928,0.4879708611854905,0.113240489806968,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,3,1.91437431,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I
1058,0.5775906119747785,0.7202308252723212,0.0248342207882182,0.2944553182751835,0.400200091132613,0.0,0.0660245342365031,0.0279008662533647,0.3524242363963365,0.3778831816707392,0.039656327758634,1.0,0.6359250286346697,0.3622026926283792,0.174259507557289,0.9744361206499372,0.0,0.5626438949871546,0.022531922918051,0.0550633054280542,0.722698705369998,0.0144410045370474,0.0391307898984812,0.0138713514545586,0.0345428495674741,0.0024334605870882,0.2040017839854589,0.5350171888684893,0.4471345214774286,CCNc1nc(Cl)nc(NC(C)C)n1,2,2.0286896640000003,CCNc1nc(Cl)nc(NC(C)C)n1
4469,0.5739595092790573,0.9409523066315536,0.0147983926839406,0.0313042100632904,0.353263156349361,0.0208265225705754,0.4200766358014889,0.041431428046912,0.3457528168832938,0.3889191717544332,9.134120781371808e-05,1.0,0.7872318598267997,0.3639595646335404,0.2369188301380341,0.8461268441952384,0.0099489743934044,0.5269728602430688,0.0164364864136779,0.0960023713914168,0.8550213523640365,0.0,0.0365871696749385,,,0.0,0.999965093625858,0.487990970599503,0.1203971469279703,CS(=O)(=O)N(CCI)CCI,2,2.173966067,CS(=O)(=O)N(CCI)CCI
8299,0.5755038244859552,0.7376073017354411,0.0133098438211365,0.2892737925666979,0.4375312339880196,0.011719501361781,0.0660273376246937,0.0258725069857828,0.3526665634654917,0.3387885801879222,0.0287893285198262,1.0,0.6118150833910098,0.3572438994230232,0.1937789938977416,0.9499056194945136,0.0,0.5067748298512504,0.0120759325443149,0.1081397432673269,0.8533599528848784,0.0167359490870049,0.0259402658602942,0.1499363478238038,0.0391923478606474,0.0146495638513971,0.2040017849669887,0.4882402934880935,0.1494606868848584,CCOC(C1=NCCCN1)c1ccc(Cl)cc1,2,2.46067452,CCOC(C1=NCCCN1)c1ccc(Cl)cc1
7256,0.9965233159154094,0.9361520143558162,0.0284328668421781,0.275848677463378,0.4386278730561312,0.0447678512127941,0.066027253347207,0.015115935560684,0.3472834426991727,0.5039934057088338,0.009205005846731,1.0,0.8996585501235268,0.3573381397660557,0.3515475930629414,0.950589966285548,0.0279195478674366,0.5257664165146455,0.025796950485803,0.0,0.9966659332560944,0.0460554100217927,0.0545595898768613,0.0612533319278681,0.0768312661215753,0.0141305353580117,0.2040017855746825,0.4131884088541659,0.2259048484627078,O=[N+]([O-])c1c(Cl)ccc2[nH]c(C(F)(F)F)nc12,0,4.430095006,O=[N+]([O-])c1c(Cl)ccc2[nH]c(C(F)(F)F)nc12
1355,0.4394270230670918,0.9375292357181968,0.008008867950672,0.2666275167539524,0.4374658440910969,0.0126340903972739,0.0660677953561184,0.0052246875684245,0.3540847136602361,0.328045374408105,0.0185727532186544,1.0,0.5718786155655258,0.3569631663218799,0.2710256013750404,0.9485430331886874,0.0055595223406923,0.6071261613173755,0.0072663924857671,0.0439456013476431,0.7121887504539718,0.0219780219780219,0.0174927283029134,0.1595779029699106,0.0222338363809502,0.012091962873991,0.2040105756050099,0.4883122244572118,0.0,CC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,2,2.727793302,CC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
7803,0.5732454798636597,0.7033551402354553,0.0103010748431283,0.2862064288048536,0.3126549543831511,0.0,0.0068586183473512,0.006170181927118,0.3524240461507875,0.2069773644613326,0.0768121510003666,1.0,0.416060281409977,0.3611222332972769,0.077880862143254,0.969039612522035,0.0,0.725127040659759,0.0093460965140712,0.0264315859727644,0.4430006658999902,0.0,0.0056115491765071,0.0247752386431558,,0.0,0.0174248728695358,0.5357766467358999,0.1173633260171838,CCCCCCC(C)N,1,3.007,CCCCCCC(C)N
7149,0.4423062485829512,0.9349728939628762,0.0104119242265286,0.0228833988608033,0.4381442511201929,0.0235816948864559,0.6409945174422373,0.0207480615523883,0.3489958831413426,0.3897087202371591,0.113601613825705,1.0,0.5379384172419385,0.3610348858077657,0.1384658652409089,0.4901242316841675,0.0073289001142849,0.4054666036388833,0.0094466694204486,0.0280895348853616,0.8565148045701831,0.0,0.0244147160383048,0.0285041298671685,,0.0,0.2040115931074606,0.4879504309963459,0.0,COC(=O)CCCCCCCCCC[Si](C)(C)Cl,3,1.466753473,COC(=O)CCCCCCCCCC[Si](C)(C)Cl
7980,0.5884635919938168,0.7455740118558919,0.0314218412874364,0.2828212885095604,0.5089851331244635,0.0235816948864559,0.0112513054276082,0.0290715585891207,0.3491271800782245,0.3718008787850776,0.0197823962175663,1.0,0.6122560118731653,0.357129477939446,0.2362032977884918,0.9496727974763702,0.0,0.375092972954878,0.0285088270684793,0.1026564339470801,0.8556572780866604,0.062466541644889,0.0394752088765792,0.257833055289864,0.1376319420119693,0.0263158569341418,0.0348070698522205,0.4880090007235236,0.2058171607619725,COc1ccc(-c2nc3cc(C4=NNC(=O)CC4C)ccc3[nH]2)cc1,2,2.547,COc1ccc(-c2nc3cc(C4=NNC(=O)CC4C)ccc3[nH]2)cc1
12068,0.996523621679738,0.9361527933031216,0.015305132722342,0.2753895243004896,0.5002565589355035,0.056168752374829,0.0113977637218301,0.0189950999335358,0.3491138896325175,0.4645347025893195,0.0269443222649808,1.0,0.6594327905685917,0.3570359184823306,0.258708189037559,0.9490127850612146,0.023585444103485,0.4089082803220898,0.0138862448591081,0.0308318529378149,0.9966182278536732,0.050037532958967,0.0360553261376233,0.2299959783420598,0.1368447954425626,0.0267665753486118,0.0608763451153965,0.413188339623155,0.0497631969185236,CN=C1OC(c2ccccc2)C(=O)C1c1cccc(C(F)(F)F)c1,2,1.971031218,CN=C1OC(c2ccccc2)C(=O)C1c1cccc(C(F)(F)F)c1
9285,0.9968862196137188,0.938021616216354,0.0104119242265286,0.2565267521576926,0.5178322034645813,0.0996181623593265,0.066027764395571,0.0123403846090867,0.3490542945646653,0.4773652264863896,0.049603759645097,1.0,0.7149091785165197,0.3570313621618054,0.2556835327619884,0.9489696996463464,0.074872082220729,0.416375381535795,0.0094466694204486,0.024338748829441,0.9968607052057192,0.1476152991068825,0.0583567852245877,0.0786559869037499,0.1952823456159668,0.1531449221147982,0.2040017899391142,0.413090160506068,0.0,Cc1c(F)c(F)c(COC(=O)C2C(C=C(Cl)C(F)(F)F)C2(C)C)c(F)c1F,0,4.16709544,Cc1c(F)c(F)c(COC(=O)C2C(C=C(Cl)C(F)(F)F)C2(C)C)c(F)c1F
12622,0.9967360795609392,0.9386699926692512,0.0067578534808685,0.2590097030257584,0.3369146361717021,0.0661739560052967,0.0660247322305409,0.0175925901241144,0.3489929063984332,0.5386138064459988,0.0171461876094291,1.0,0.6568006090729646,0.3625027151358199,0.3773870545281371,0.9749003696725056,0.0172126793356869,0.5636192461007218,0.0061313553995079,0.0,0.9967778269617056,0.0,0.038877634880278,,,0.0,0.2040017834161872,0.4130784443838726,0.0,O=C(C(F)(F)F)C(F)(F)Cl,1,3.331784447,O=C(C(F)(F)F)C(F)(F)Cl
12806,0.5815769718250212,0.766065056796616,0.0438053009758704,0.2794732651201337,0.5141632417637179,0.0476055775685515,0.0118636021369267,0.0160477848566386,0.3468393630758444,0.4715277954798427,0.0285147803335563,1.0,0.6162297739129403,0.3565930129646675,0.2621352207589064,0.9466695664155336,0.0163447118317003,0.4070036623512649,0.0397442574666403,0.1070567009121306,0.9952019559784602,0.0337867379934499,0.0424619490829231,0.2966284567414502,0.1853835809591267,0.0148687571580493,0.0349663147244759,0.4852840667595635,0.0485276125607623,CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O,2,2.8380631480000003,CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O
10675,0.5740461573337357,0.7287306319630783,0.0080405392030721,0.3336204415658246,0.3870251202404182,0.0118621935246749,0.0109175877080724,0.0196491537365431,0.3418329907864448,0.3527126246659098,0.0205244918101572,1.0,0.5281429984881401,0.3572478658250113,0.1694896632952727,0.9500679350115828,0.0,0.4720377874755485,0.0072951276018749,0.1064831211393895,0.8546120410969484,0.0094099417609976,0.0128403527160413,0.0966367084189254,0.0048356959214902,0.0060459814369954,0.034804961933697,0.4880211946446767,0.1025628322322611,CCN(CC)c1ccc(C=O)cc1,3,1.4423989190000002,CCN(CC)c1ccc(C=O)cc1
358,0.1372380715849064,0.7251677526359596,0.0,0.2689866124128279,0.339655642293069,0.0,0.0104729752762762,6.257541731269304e-05,0.3529551261204806,0.2621168710087004,0.0402155468199098,1.0,0.374577300826533,0.3577047505451657,0.1312192054314444,0.9522878866613216,0.0,0.6015397968011091,0.0,0.0,0.5757647638128857,0.0115556796277628,0.0,0.0912074114891395,0.0190096627068851,0.008550308946055,0.0025902498887443,0.7865471956590708,0.0,CC1=CCC(C(C)C)C=C1,3,1.378423404,CC1=CCC(C(C)C)C=C1
3963,0.4410597767439461,0.9378647210179608,0.0200914507413052,0.0212417877632962,0.4444906487425835,0.0448406769379447,0.1429070306730038,0.024346341920933,0.3515800991676109,0.4689410122362162,0.0277482026646801,0.875468151049507,0.6901201977161973,0.3574605674705286,0.2072399850328256,0.8269887870986302,0.0177617848837727,0.266805897785862,0.0332788563423788,0.0516521273234071,0.9948843376551372,0.0094099417609976,0.0453842190089709,0.0705551956097089,0.0048356959214902,0.0060459814369954,0.1748349922531655,0.4882139519369862,0.0,CCOP(=S)(OCC)Oc1ccc([S+](C)[O-])cc1,0,5.146636765,CCOP(=S)(OCC)Oc1ccc([S+](C)[O-])cc1
5887,0.441675424670098,0.4978838152615735,0.0135157069617371,0.4536280965585983,0.1572283478293697,0.0237243870493498,0.0037811270379312,0.0127717466842961,0.3401928509771507,0.420545436185922,9.134120781371808e-05,1.0,0.6176325084941635,0.3637648272498249,0.2390142074767838,0.9807856831557994,0.0,0.5399112332603676,0.0122627107990158,0.0,0.8548394492170764,0.0,0.0110001057902603,,,0.0,0.0348169154690581,0.4879649337327151,0.0,O=CC=O,2,1.219629428,O=CC=O
9292,0.5737018940479006,0.74576652398498,0.0224826302975118,0.2740654607921096,0.4479257359074684,0.047020697610018,0.0109177837085612,0.0256873434428821,0.349020282482941,0.4638116912163449,0.0478198369032067,1.0,0.6004712534352521,0.3572603636505762,0.1848678863401856,0.9500640596671114,0.0122914522203351,0.4627413559460921,0.0203983405470447,0.0308318529378149,0.8566585114465178,0.0339105906398501,0.0320077268862293,0.0984207422311412,0.0866576849488682,0.0234992264878196,0.0348452554867807,0.4879220550069205,0.0642778395288052,CNC(=O)Oc1ccccc1C1OC(C)C(C)O1,1,3.358768695,CNC(=O)Oc1ccccc1C1OC(C)C(C)O1
6568,0.5760709773836219,0.9596661438946305,0.0335834042637423,0.0300632602556393,0.3952698380184645,0.044657423348931,0.1359829251132169,0.0392607560947196,0.3456476194614765,0.4818353880139215,0.0275291355380874,1.0,0.7188461172809439,0.3612133421951561,0.1631704188541039,0.8447749212624663,0.020524204143898,0.5120840694235991,0.0334800021551336,0.0581993234944781,0.8568925918682306,0.0,0.0428909149718745,0.0043029156886417,,0.0,0.174550386224252,0.487653413272557,0.169973813398065,CNC(=O)ON=CC(C)(C)S(C)(=O)=O,0,4.045843038,CNC(=O)ON=CC(C)(C)S(C)(=O)=O
11847,0.5959738547128468,0.941225844073845,0.0317821017834873,0.0285522315568245,0.466383918627024,0.0112944136475237,0.135741559107268,0.0526958112914383,0.3514197979648321,0.4217273830070462,9.134120781371808e-05,0.8596646723558484,0.6683632167310813,0.3572616384689687,0.18358934673285,0.8701672799233396,0.0075377655132853,0.5348100865166923,0.0323593326269283,0.024338748829441,0.8536892091951921,0.0327566522184214,0.0533699195721058,0.0701118917017546,0.0239506741958061,0.0187543368094086,0.1650801481007059,0.4881795178580552,0.3772146071017033,CN(C)P(=O)(N(C)C)n1nc(-c2ccccc2)nc1N,0,4.167758791,CN(C)P(=O)(N(C)C)n1nc(-c2ccccc2)nc1N
1705,0.9965236418649684,0.9361524879501542,0.0455115896989251,0.2758493310249857,0.4579338154391492,0.0569486449372152,0.0107483226656579,0.0200928370484704,0.3468489626087171,0.5398369853222277,0.009205005846731,1.0,0.8608041937079385,0.3573189277105753,0.3312537521015375,0.950677290781538,0.0329757755092735,0.5257266022419524,0.0412923618469495,0.0265388823119662,0.9967228670360913,0.042353964100878,0.0668282971556568,0.0785322141342744,0.0668855020008918,0.0146011074366958,0.0608763414422886,0.4131881664013584,0.2691180419275736,O=[N+]([O-])c1cc2nc(C(F)(F)F)[nH]c2cc1[N+](=O)[O-],0,4.2600135130000005,O=[N+]([O-])c1cc2nc(C(F)(F)F)[nH]c2cc1[N+](=O)[O-]
1897,0.99652409465271,0.9361860729213856,0.038920010293157,0.2286752642815895,0.512291581257678,0.0569486449372152,0.2092529747369829,0.0100163783928855,0.3468509031757906,0.4989827839415477,0.009205005846731,1.0,0.9000422273209882,0.3572036006000927,0.3891623567154583,0.9498873069454482,0.0383619749928915,0.5245821993385062,0.0353118658070077,0.0852400664830781,0.9967238002528752,0.0296406061086805,0.0776665560300992,0.1455887805273287,0.1418691036351799,0.0090689721554932,0.5909140127244609,0.4131880977933884,0.1473741773653821,O=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2c(Br)cc(Br)cc2Br)c(C(F)(F)F)c1,0,5.104802989,O=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2c(Br)cc(Br)cc2Br)c(C(F)(F)F)c1
563,0.5815751570154675,0.7318334561622067,0.0170787228567469,0.3416091798717847,0.4150377210660352,0.012180793724421,0.0116784090644621,0.0050394769050991,0.3473810774214883,0.4211054557371519,9.134120781371808e-05,1.0,0.5924837651085177,0.3566944310820168,0.2690763403841574,0.9473593130466224,0.0048868076169572,0.5243861951471318,0.0154954113611465,0.0530777646239325,0.9952009566501304,0.0136396140627531,0.0180584874893597,0.1511418179779746,0.0190096627068851,0.0130272794573251,0.0349586133130767,0.485288436588686,0.0840918263076102,O=[N+]([O-])c1ccc(-c2ccccc2)cc1,2,1.951004092,O=[N+]([O-])c1ccc(-c2ccccc2)cc1
5527,0.5734182581364153,0.7250522875278583,0.0206021496862566,0.268120802799745,0.2991212361387174,0.0,0.0071737698654986,0.0122777884369233,0.354422822601409,0.2427691629200813,0.0558197813367473,1.0,0.4834678753255075,0.360753034504615,0.0948573660247206,0.9673108282372166,0.0,0.7147932141354552,0.0186921930281424,0.0528631719455289,0.4516195544546079,0.0146520146520146,0.0115931275885542,0.0554854058182344,0.0145070877644708,0.0181379443109865,0.0174371793827291,0.5357229935423841,0.2727738751242364,NC1CCCCC1N,2,1.798998397,NC1CCCCC1N
193,0.9967786038245332,0.9361526191859342,0.0150082147310912,0.2758492373355272,0.4488341674430943,0.0768936163385272,0.0107659008636483,0.0173262220466377,0.3524409659721499,0.5031790812737142,0.009205005846731,1.0,0.7805769337202887,0.3573259744462924,0.3113242753753906,0.9505765471593508,0.0458924716326678,0.3836611512624297,0.0136168531455972,0.0,0.9967852864228126,0.052475411874458,0.0544614998025949,,0.1578272880352551,0.012526341759891,0.0608923695989962,0.4130980738910554,0.1425486707784869,COc1c(F)c(F)c2[nH]c(C(F)(F)F)nc2c1F,0,4.970077507,COc1c(F)c(F)c2[nH]c(C(F)(F)F)nc2c1F
12251,0.5747615229944676,0.7435375235393634,0.0063857162651675,0.1112626387491086,0.5081640854017069,0.0,0.1359567967983653,0.0094528831857857,0.6191388968900823,0.3595187617002652,0.0258095923783491,1.0,0.5621587347638929,0.3572708944572371,0.2685915918022286,0.8441803543190946,0.0,0.5597258497827192,0.0250246942404051,0.0572634389105794,0.716726939652443,0.0476514303053563,0.0282798585585928,0.2367683048994742,0.0406907544069692,0.0554666967096202,0.1745235586396168,0.5354128921750959,0.108656815945639,c1ccc(CN(Cc2ccccc2)Sc2nc3ccccc3s2)cc1,3,1.684274302,c1ccc(CN(Cc2ccccc2)Sc2nc3ccccc3s2)cc1
13012,0.4422986141649323,0.7268792828802723,0.0184207921772006,0.285473407546965,0.2764992474443263,0.0362157852837298,0.0058355207156931,0.0241081754330358,0.3491357894269348,0.4297175473085611,0.0185727532186544,1.0,0.5947473808084303,0.3619909032344621,0.1764063081929579,0.9729556844485168,0.0119837555257806,0.4132963967400939,0.0167130619062157,0.0280895348853616,0.8565194405324302,0.0103605389184842,0.0180157122952358,0.0307023477131375,0.0145070877644708,0.0109716951248483,0.0348411807637348,0.4879406674757911,0.0,O=C1OCC[C@@H]1O,2,1.707948954,O=C1OCCC1O
4512,0.5748643861992278,0.9378806238311038,0.0269680714186741,0.0242834550018352,0.3683718712999875,0.0468402356946649,0.1391547941619617,0.0385636676793613,0.3513573259832589,0.4535134957489825,9.134120781371808e-05,0.8585557986870896,0.7697842835339588,0.3637020687226053,0.1722566192422679,0.8417353627872733,0.0066715834648809,0.5002125999244957,0.0370790754476392,0.0622072743309023,0.854202657552568,0.0,0.0437156833662597,0.0129087470659252,,0.0,0.1745780043668859,0.4880974835746117,0.1018915147597728,COC/C(O)=N/P(=O)(OC)SC,1,3.0277470189999995,COCC(O)=NP(=O)(OC)SC
2845,0.5747720411569224,0.7618496505685238,0.0063857162651675,0.2844068878468623,0.4856482302718076,0.0,0.0119385536951678,0.0309188188853724,0.3529486197682693,0.3164296734668116,0.0379892600421372,1.0,0.4710602384416982,0.3569074624863281,0.1875207055770471,0.9483919805511944,0.0,0.5292694058315837,0.0057937177852409,0.1065403580126663,0.7151888145330184,0.0500607489316288,0.0133536027245958,0.2731591107233031,0.1206974001869901,0.0349161664514952,0.0175704772221931,0.5354074806607115,0.1142530798129927,CC(C1=C(CCN(C)C)Cc2ccccc21)c1ccccn1,2,2.675027509,CC(C1=C(CCN(C)C)Cc2ccccc21)c1ccccn1
8996,0.5769505307940002,0.7464476124118539,0.0263227696510223,0.3303147351012173,0.43897595476608,0.0,0.0109044300525292,0.0202154927284824,0.6191335402112961,0.3850070905142246,0.0097486974477096,1.0,0.5834524555274702,0.3572735583998269,0.2472501714988715,0.9501846007954592,0.0,0.5587115352533747,0.0238824733751189,0.0286317194552897,0.7191150083350623,0.0369028117224083,0.0340207988221894,0.1179053606612231,0.0391923478606474,0.0164451981920579,0.0177655908773635,0.5351672101700452,0.3766931565544439,c1ccc(CNc2[nH]cnc3ncnc2-3)cc1,2,2.146118396,c1ccc(CNc2[nH]cnc3ncnc2-3)cc1
3127,0.5734063036543244,0.7662289654839896,0.0206021496862566,0.2853485089017852,0.4358999618201133,0.0,0.0115637669102066,6.257541731269304e-05,0.3524312510139005,0.3220860072201455,0.0875879453628142,1.0,0.4577828898245734,0.3567348951527451,0.1278735207851492,0.947629627589217,0.0,0.5888799351179738,0.0186921930281424,0.0741006156281792,0.6078489615270548,0.0148825725237047,0.0117891921460586,0.0535255852675261,0.1900634588049392,0.0039269801364354,0.0174354934609504,0.5357255137008259,0.1305350890182266,CC(C)c1cc(C(C)C)c(N)c(C(C)C)c1N,2,2.272676211,CC(C)c1cc(C(C)C)c(N)c(C(C)C)c1N
10131,0.5740474827712163,0.7516767769962445,0.0049367564678635,0.2854276489350535,0.5098954069311725,0.011719501361781,0.0660275761349352,0.0138657597339222,0.3526820163965716,0.3432492375663625,0.0184810815636996,1.0,0.5419822689631799,0.3568937433486803,0.2432647123669425,0.9482901207773736,0.0,0.3750941841710024,0.0044790862233077,0.0754854535284803,0.8535881378823618,0.0411953956780074,0.0198394394314253,0.3693291218622875,0.1084841805237515,0.0252880485976612,0.2040017879835967,0.488221148323449,0.0575675338145766,COc1ccc2c(c1)CCN(c1ccccc1)C2c1cccc(Cl)c1,2,2.543895533,COc1ccc2c(c1)CCN(c1ccccc1)C2c1cccc(Cl)c1
4166,0.4399850605873368,0.7124773391499105,0.011662938696332,0.2998701655608813,0.4527896355330022,0.0243535917590549,0.010972937134419,0.0185822838497767,0.3524254240867476,0.3351474635222926,0.0861037541776324,1.0,0.455786762203426,0.3572358671816346,0.1333473612394092,0.9499613314223446,0.0,0.3827085306999865,0.0105817065067078,0.0,0.8535990977608471,0.0103605389184842,0.0123392963171121,0.1062504514789788,0.0048356959214902,0.0060459814369954,0.0347572246629451,0.4882128600257051,0.0,CCCCCCCCCc1ccc(OCCO)cc1,2,2.100056939,CCCCCCCCCc1ccc(OCCO)cc1
2540,0.4446346631340303,0.9587920430793008,0.1536214097666224,0.2331657403487262,0.7108800855123181,0.2935857666328341,0.0111666890891626,0.2297900848857564,0.3468394297617542,0.4511841033158101,0.330317235180173,1.0,0.5544606864384366,0.3576782779885634,0.1577126034533765,0.952150671268846,0.1977993154179847,0.4160859763202746,0.1393796806810221,0.1020491827359596,0.8573102701560208,0.1311163898431771,0.1478647301976332,0.0,0.6741889512040157,0.055468810379668,0.0349946138263577,0.4878631327668964,0.0,C/C=C(/C)C(=O)OC1C(OC(C)=O)C2(CO)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC43C)C2CC1(C)C,2,3.133,CC=C(C)C(=O)OC1C(OC(C)=O)C2(CO)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC43C)C2CC1(C)C
12688,0.1364492648312354,0.9375013929529686,0.0,0.2438585185745367,0.3467985498890343,0.0,0.0102832650568329,6.257541731269304e-05,0.3541686078540559,0.2573992212649815,0.0496900265284907,1.0,0.374577300826533,0.3579200881616169,0.1312192054314444,0.9533411042544214,0.0,0.6015613668245449,0.0,0.0,0.5763019176908168,0.1036068764285826,0.0,0.0755652317859933,0.0239506741958061,0.1452256414488459,0.0025433294232753,0.7868919283263593,0.0,CC1=CCC2CC1C2(C)C,2,1.566096535,CC1=CCC2CC1C2(C)C
5124,0.5959615074569993,0.9368248566872664,0.0326768146637898,0.266603285114987,0.4879099922180385,0.0470015930430176,0.0115235102081069,0.0396778671988021,0.3527248520136151,0.3984674562060938,0.0272950146459084,1.0,0.6612828362692563,0.3567641497434233,0.2312767047148742,0.9476568946406771,0.0118029122518704,0.3764226119151217,0.029647456044252,0.0235634225427433,0.8558069370817961,0.071635722325548,0.0469972280235198,0.1585906661538335,0.0336417009830163,0.035420048746175,0.0348174490348095,0.4879864512058668,0.1762499172244227,OC[C@H]1CO[C@@](Cn2cncn2)(c2cc3ccccc3o2)O1,2,2.479002014,OCC1COC(Cn2cncn2)(c2cc3ccccc3o2)O1
12542,0.574685620438071,0.7455132053158388,0.021104930818108,0.2825179169984792,0.4005488075524178,0.0243535917590549,0.0110200380264287,0.011374715724182,0.3473182770299058,0.4592327019998878,0.038731355634728,1.0,0.5673826467874029,0.3571907579361967,0.1736651992084755,0.9497350310853504,0.0060386978745332,0.4617165414181327,0.0191483629963542,0.0,0.8539674609370171,0.0094099417609976,0.0178761550996164,0.1042948137152223,0.0456588129002588,0.0060459814369954,0.0347783129910254,0.4882159177630306,0.0759607448939485,CCC(C)c1ccccc1OC(=N)O,1,2.673326656,CCC(C)c1ccccc1OC(=N)O
9973,0.574247511784675,0.7418378309332792,0.0142283101407391,0.2717238497609723,0.5056789597400978,0.0243535917590549,0.0110964140827659,0.0610603666221217,0.3530591914107545,0.3330543521332973,0.0282301094585504,1.0,0.5347857245386803,0.357241836166206,0.173719110681141,0.950030241796895,0.0,0.3813983855104509,0.0129092509114419,0.1431585972764485,0.8535998027144869,0.0209347196728729,0.0273445511903133,0.1827128643563284,0.0263611279188432,0.0248453626272512,0.0347568384776581,0.4882141783224657,0.1119366866545636,CC(O)C(c1ccccc1)N1CCN(CCOc2ccccc2)CC1,1,3.134135015,CC(O)C(c1ccccc1)N1CCN(CCOc2ccccc2)CC1
6679,0.5958995861380474,0.9412086906692618,0.0309824026603852,0.0319506757518543,0.5265357244861633,0.0430381131334434,0.1359092102199218,0.0243051419747477,0.3467708939663781,0.4773292841497215,0.0277482026646801,1.0,0.7395502265475632,0.3571960115156006,0.2823236873056301,0.8462933023035516,0.0157834725631141,0.487929461735911,0.0311201307447782,0.0771434024410775,0.855881636002799,0.0626083253680422,0.0571458998444039,0.1962362218087838,0.1474675600889318,0.0271068486127293,0.2040105895054262,0.4879058287699132,0.0921517009589751,Cc1ccc(S(=O)(=O)Oc2c(C(=O)c3ccc(Cl)cc3Cl)c(C)nn2C)cc1,3,1.662777603,Cc1ccc(S(=O)(=O)Oc2c(C(=O)c3ccc(Cl)cc3Cl)c(C)nn2C)cc1
8369,0.4428574729994452,0.937856753598092,0.0177200657178487,0.0307416685244302,0.3523074010284736,0.0448711045117825,0.2092863860017019,0.014436951364793,0.3513504620218909,0.5694737490947733,9.134120781371808e-05,0.8457912754993999,0.8098292370080918,0.3607367395727898,0.2718280330890458,0.8698220276572278,0.007764696462892,0.4666890284202434,0.0196009410750525,0.0622072743309023,0.8550470407876923,0.0,0.0429899003213659,0.0129087470659252,,0.0,0.5909067975448407,0.4881027268487615,0.0,COP(=O)(OC)OC=C(Br)Br,1,3.0880702230000003,COP(=O)(OC)OC=C(Br)Br
6276,0.57410162881593,0.9372886126669868,0.0190502583186523,0.2600632014357447,0.5216370887001942,0.0,0.0079313186242225,0.0479066478296271,0.3538103266786529,0.2576575258669871,0.2081429627993017,1.0,0.4497811130358389,0.360444770101612,0.1008939964710266,0.965925743601274,0.0,0.6273225124103853,0.0172841723388588,0.149788981906486,0.589972713892692,0.0422344680538519,0.0264973147794784,0.0694498054262532,0.0016118986404967,0.0157079205457417,0.0174922343585212,0.5356425535418797,0.178129553234402,CC1(C)CC(NCCCCCCNC2CC(C)(C)NC(C)(C)C2)CC(C)(C)N1,2,2.666839398,CC1(C)CC(NCCCCCCNC2CC(C)(C)NC(C)(C)C2)CC(C)(C)N1
3809,0.5732462314610098,0.752558929213591,0.0212632870801084,0.2874126398725001,0.4161646721250626,0.035158504085343,0.0109762425836144,0.0202242536574297,0.3524378757737292,0.4573325577809791,0.0286976568648714,1.0,0.5948470918953022,0.3572126067089298,0.1775623660607981,0.9497809044181466,0.0,0.3804652462903553,0.0192920385768933,0.0264315859727644,0.8542747746021998,0.0307327410983342,0.0255403732073863,0.1217873237484388,0.0635546184823383,0.0114432443112617,0.0347904520323616,0.4881397974627608,0.0709481340817054,COc1cc(CC(C)N)cc2c1OCO2,1,3.090206168,COc1cc(CC(C)N)cc2c1OCO2
10731,0.5958571437251445,0.9378604143900422,0.021120766444308,0.0157232926148385,0.4439880942077197,0.0223844605761725,0.2091795383923385,0.0233071174122857,0.3490301188524543,0.4164090846304599,0.0291962032545843,0.8909200815923178,0.8452805121428156,0.3592224146724031,0.2427337921164378,0.8235014336130896,0.0056513233957859,0.4956886453527908,0.043300228084984,0.0265388823119662,0.8557076677475782,0.0161929921688284,0.0586140910610521,0.0444849502353617,0.0048356959214902,0.0036275888621972,0.5908965431302866,0.488001210448982,0.1462886138530694,CCOP(=S)(OCC)SCn1nc(Br)ccc1=O,0,4.094859945,CCOP(=S)(OCC)SCn1nc(Br)ccc1=O
11552,0.4394280511940904,0.9361815158194536,0.008008867950672,0.2654294436502782,0.3877789302872654,0.0126340903972739,0.0115258800843169,0.0052246875684245,0.3530385031680331,0.33146168541836,0.0591645062370716,1.0,0.4462732763673919,0.3567611863344301,0.146942076816132,0.9476323354157627,0.0,0.5907440536365658,0.0072663924857671,0.0,0.7122303116734224,0.017094017094017,0.0058385251755175,0.0659836393778577,0.0512502846513989,0.0045344860777466,0.0347353956965934,0.4883122079060303,0.0,Cc1cc(C)c(O)c(C(C)(C)C)c1,2,2.270632553,Cc1cc(C)c(O)c(C(C)(C)C)c1
5715,0.5748042021124962,0.9377850785731248,0.0177398602505987,0.2522816063656404,0.4696328802850764,0.0235816948864559,0.0111094580683946,0.0453974312958193,0.3490120182792806,0.4637059055088512,0.0368708219195856,1.0,0.5898724362792797,0.3571305541668896,0.1737354348680402,0.949476886820568,0.006048062309157,0.4618442594049246,0.0160952569098974,0.1388656266505999,0.8566167506422233,0.1057090941259694,0.0328827191098178,0.1263931039903919,0.0531290427330158,0.0769131111315583,0.0348394625776077,0.4879537596418845,0.1923387772950265,CNC(=O)Oc1ccc2c(c1)C1(C)CCN(C)C1N2C,0,4.786675722,CNC(=O)Oc1ccc2c(c1)C1(C)CCN(C)C1N2C
6179,0.4405413247771153,0.9356382834340156,0.0109622122369801,0.027039208162383,0.3366353679160727,0.0328512176329117,0.6409655357219541,0.0305244111266983,0.3524235959698509,0.5140813841405009,0.0287009842360602,1.0,0.5687384944367522,0.3625078878008394,0.1323214296616947,0.4909028340959404,0.00873915549145,0.4816640373826009,0.0099459420628221,0.1197523623178442,0.853935593891821,0.0,0.0259553776389997,,,0.0,0.1399243062947176,0.4882608856720066,0.0,CCC[Si](OC)(OC)OC,3,1.479100581,CCC[Si](OC)(OC)OC
2049,0.6090078340754388,0.7396855386555149,0.0253013717611195,0.2781649697929319,0.4641396498834041,0.0118621935246749,0.0071950480875935,0.0441381150522581,0.3491438144682759,0.3324733763067565,0.1054184666574244,1.0,0.5726117069123031,0.3607877126359943,0.1413480038098261,0.9674188936067426,0.0,0.4964320658370077,0.0229557658806414,0.1117845597687055,0.855651849197315,0.0176865462444915,0.0402274290227232,0.1053024746403477,0.0105601190229257,0.0296455721276835,0.0348051586210263,0.4880206411867879,0.3232027178157208,CCN(C(=O)CCCn1nnnc1C)C1CCCCC1,2,2.747237744,CCN(C(=O)CCCn1nnnc1C)C1CCCCC1
11997,0.4423444067975794,0.7522477103223478,0.0251786456580692,0.3223258111039478,0.4684154730716641,0.0480779788084048,0.0116233761581457,0.0171051647851753,0.3472833850382922,0.4036225878829874,0.0193148488112453,1.0,0.5477532620785761,0.3568452286918052,0.2673230018255416,0.9480261896554356,0.0059250464290919,0.3861891901511489,0.0228444173057236,0.048677497658882,0.8558546543069782,0.0241425808718403,0.0241825339876568,0.2690803582380411,0.1158873244293071,0.0112819549522427,0.0348457151620821,0.4879093899574666,0.0,O=C(O)Cc1ccc2c(c1)C(=O)c1ccccc1CO2,1,3.273232834,O=C(O)Cc1ccc2c(c1)C(=O)c1ccccc1CO2
12043,0.5770112478572573,0.9368515756773458,0.0223519863813614,0.2601007067443225,0.534163591382671,0.0118621935246749,0.0119211774190424,0.0224856579001567,0.3253605288672538,0.37447741646811,0.0944597957636617,1.0,0.52870635914078,0.3565331370104808,0.2083180956821971,0.9465886309742176,0.005497857406268,0.5129722750807958,0.0202798081930999,0.0280895348853616,0.8556573169073411,0.0840780468878752,0.0261714457648232,0.3206379394954866,0.0600522582753104,0.055474715572818,0.0348051786762386,0.4880206185774656,0.1310556963235981,CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2C#N)cc1,2,2.146546184,CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2C#N)cc1
10337,0.4434073661641107,0.9409547314668344,0.0215245749124091,0.0315940906021004,0.4684967725623629,0.0320905086442613,0.135916471659226,0.0184813910168393,0.3456934636664886,0.4278963398488714,0.1434491788188305,1.0,0.4930216285997899,0.360430682393483,0.1082744801522817,0.8462436031222808,0.0152541198012606,0.558523150443736,0.0225391066970779,0.0,0.8550239013361737,0.0,0.0239211233158414,0.1352357278179299,0.011514283189158,0.0,0.1745516919973259,0.4879633653060703,0.0,CCCCC(CC)CCC(CCC(CC)CC)S(=O)(=O)O,2,2.35054484,CCCCC(CC)CCC(CCC(CC)CC)S(=O)(=O)O
2327,0.4429331955894453,0.7587418509781291,0.063671094043825,0.2554028270073423,0.6027130752556386,0.1552399769725259,0.0117441302100813,0.0935806703498389,0.3490937198967551,0.4566504104281049,0.0826379231133344,1.0,0.5819563113826403,0.356788096513952,0.2124120318429391,0.947740664759967,0.0663274565814889,0.3802177710735852,0.0577683590452757,0.0517788028056728,0.8567645914314547,0.1083664773503264,0.0841059041016029,0.3909561930029684,0.5793205232283335,0.0495235848326922,0.0348947456379528,0.4878924515845659,0.0,COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)C3COC(=O)[C@@H]32)OCO4)cc(OC)c1O,2,2.518397369,COc1cc(C2c3cc4c(cc3C(OC3OC5COC(C)OC5C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1O
2502,0.5749323676984035,0.7108943976635096,0.0048932084958134,0.2795539550506687,0.4014008761876494,0.0,0.0109152791026563,0.0124524286841486,0.6190305171817935,0.2999713266284995,0.0563790003980231,1.0,0.452377661273224,0.3572633752131838,0.1712275871868987,0.9501536857205148,0.0,0.5153698606345637,0.0044395754386595,0.0536189538875105,0.7139719762951338,0.0126890169052664,0.0067800342237367,0.1081992557420813,0.0048356959214902,0.0291956522927966,0.0175881818371703,0.5353709028750523,0.0911582533731706,C(=N/C1CCCCC1)\c1ccccc1,2,1.784,C(=NC1CCCCC1)c1ccccc1
8159,0.4394237870380215,0.7033547211507681,0.008008867950672,0.286580166726077,0.2911396765264202,0.0126340903972739,0.0067449628747927,0.0113950958760366,0.3524243310680358,0.2360338529410246,0.0674293429467405,1.0,0.4284499156363017,0.3612080870787689,0.0831845781411222,0.9693800685122466,0.0,0.6893609497131834,0.0072663924857671,0.0,0.7113011759021047,0.0,0.0056043810552441,0.0233287394257254,,0.0,0.0347353317078689,0.4883122955693599,0.0,CCCCCC(C)O,2,1.6536013719999998,CCCCCC(C)O
8437,0.573765517821893,0.5067453982125402,0.0253647142659197,0.3203834202366301,0.2654883583347613,0.0,0.0037042207392807,0.0265265607887901,0.3524258177424204,0.2215923770671442,9.134120781371808e-05,1.0,0.4983644216003113,0.3638702219365682,0.07122217041035,0.9829064694240588,0.0,0.6638836842980362,0.0230132361128571,0.1145268778211588,0.5697723745456594,0.0,0.0177031369988587,,,0.0,0.0174681321634344,0.5356593638456695,0.47604097406827,NCCNCCN,2,1.860649625,NCCNCCN
10041,0.5883688016838835,0.9349715049673218,0.0206496565648567,0.2696072418057657,0.3331273529208275,0.0358574622268238,0.0051024312707881,0.0387280298262589,0.3472796716765711,0.3851472828734807,0.0095658209163945,1.0,0.6044361641641572,0.3625981805222444,0.1111676025875069,0.9758763743107396,0.0059250464290919,0.2648677850129002,0.0187352957023041,0.0828355149406658,0.9952002281108246,0.0,0.024588736811843,0.0182557251738753,,0.0,0.0348385511673929,0.4879529081017688,0.2517414022495355,C[N+](C)(C)NCCC(=O)[O-],3,1.164874239,C[N+](C)(C)NCCC(=O)[O-]
637,0.9956564265774543,0.7545680241782079,0.0049367564678635,0.2849747778272095,0.5099019001477068,0.0225818538579053,0.0116481154524382,0.0138657597339222,0.3526825545436176,0.3528666681318423,0.0184810815636996,1.0,0.5419822689631799,0.3568918434688472,0.2336393805504844,0.9483087539566104,0.0,0.3750938997287194,0.0044790862233077,0.0778514016840998,0.9951931825174088,0.0411953956780074,0.0198788684228433,0.3660269761556876,0.1192486314362752,0.0252880485976612,0.0608287829151971,0.4132595834443742,0.0575559295824074,COc1ccc2c(c1)CCN(c1ccccc1)C2c1ccccc1F,2,2.522973411,COc1ccc2c(c1)CCN(c1ccccc1)C2c1ccccc1F
8699,0.4407288605127846,0.740305340093893,0.00730814149132,0.3381551579319261,0.3765024892077464,0.023439002723562,0.0111801569326164,0.0069294591738843,0.3525875539129405,0.4551312975429332,0.0103079165089854,1.0,0.5255214080838099,0.3570526007049929,0.22026293573083,0.9490434717383668,0.0,0.419860117888968,0.0066306280418814,0.0,0.8541638291931717,0.0272792281255062,0.0135139314401095,0.1139989639395201,0.0239506741958061,0.0126407582727362,0.0347843349886227,0.4882033879624277,0.0,CC=Cc1ccc2c(c1)OCO2,2,2.089444787,CC=Cc1ccc2c(c1)OCO2
11569,0.4426045017734641,0.708361479961803,0.0208238484530572,0.2839396641433524,0.5628265393599758,0.0471633897729119,0.0079433167829509,0.0254887345313112,0.3488704354452238,0.3939675764405418,0.24939619600128,1.0,0.4416989822583745,0.3607181047810357,0.1075968776271522,0.9670260028467128,0.0,0.4094963292315804,0.0188933388408972,0.0561790697707233,0.856834240524959,0.0,0.0249069634715594,0.1478324987477988,0.0064509959014645,0.0,0.0348579230926938,0.4878635274696382,0.0,CC(C)CCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCCCCC(C)C,3,1.70824487,CC(C)CCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCCCCC(C)C
11328,0.4429318372759321,0.7504764821941495,0.0171697777073972,0.3314646728818312,0.3620439320990506,0.0354438884111308,0.0111397428076592,0.012131138249959,0.3489242325067528,0.4484299029990092,9.134120781371808e-05,1.0,0.5675981276590575,0.3570662153158412,0.3234704341614412,0.9491195514329216,0.0118500928581839,0.4859415751836564,0.0155780248199565,0.0,0.8573401485869677,0.0452629290036708,0.0183927747758717,0.0887033161588275,0.0615483608011545,0.0169931992242833,0.0348666805060163,0.4879425204772818,0.0,O=C1OC(=O)c2ccccc21,2,1.641046234,O=C1OC(=O)c2ccccc21
3629,0.4421541014287196,0.9378569754812828,0.0140659949721886,0.0293743500696958,0.3359598030778676,0.0336788742236962,0.1357855369066354,0.0196491543648476,0.3514707009987518,0.4201476846579511,0.0307410671113289,0.8764911413849085,0.5802903161838924,0.3637467110113286,0.1160840066671958,0.8682963933541764,0.0075394442534882,0.5279602591287578,0.0162856270541118,0.0269568595487852,0.8545973811079888,0.0,0.0257989962295032,,,0.0,0.16508096402932,0.4881262280204154,0.0,CCOP(=O)(CC)OCC,2,1.853162721,CCOP(=O)(CC)OCC
11884,0.5740561338786694,0.7582866150970718,0.0116946099487321,0.2862818855292628,0.4553268815211846,0.0235816948864559,0.0660245832238644,0.0319516551792364,0.349013893903251,0.3629571859018586,0.0491308074672149,1.0,0.5792850205469687,0.3570083020391143,0.1700699532870398,0.9489264729922384,0.0,0.490587288020208,0.0106104416228156,0.0311036371654511,0.855662658950715,0.01366484520812,0.0249563569444617,0.1456520767934347,0.0708467183398627,0.0052359735152472,0.2040017847898479,0.4880091345741238,0.0725355780643394,CCc1cccc(C)c1N(C(=O)CCl)C(C)COC,2,2.008966065,CCc1cccc(C)c1N(C(=O)CCl)C(C)COC
4290,0.6089365451772093,0.7154193396326343,0.0215602050713592,0.1184429190894269,0.4017881087980414,0.0,0.1356453850446117,0.0209112037520088,0.3548201445272045,0.3369437966387571,0.0158038869754486,1.0,0.7531487387354145,0.3574705797101896,0.2996503407299899,0.8493239729712351,0.0,0.6163229783425639,0.028648910759505,0.0433893516920389,0.7353748694333104,0.0188507852378826,0.0391431197991303,0.0879561953891754,0.0140064392381388,0.0094874144027561,0.2040017860874133,0.5229658383791038,0.3566074802874572,Clc1cccc(SCc2nn[nH]n2)c1,2,2.013013513,Clc1cccc(SCc2nn[nH]n2)c1
5934,0.4423049848841502,0.7121066158463554,0.0104119242265286,0.3247407428595315,0.3558880310832987,0.0235816948864559,0.0109356580718266,0.013284044807376,0.3490405585395104,0.3976412731239607,0.0095658209163945,1.0,0.5286706772879272,0.3572493989538786,0.2036746680575554,0.9500567553057804,0.0,0.4058576125769939,0.0094466694204486,0.0,0.8565146164355949,0.0063445084526332,0.0118904961104283,0.072781755316891,0.0072535438822354,0.0069812980203296,0.0348405990157943,0.4879505225126411,0.0,COC(=O)Cc1ccccc1,2,1.763806996,COC(=O)Cc1ccccc1
7408,0.9965233634120664,0.9361524653754107,0.0284328668421781,0.27584916952655,0.4487526131662313,0.0447678512127941,0.0112772303043202,0.015115935560684,0.34726929011013,0.5028959784359134,0.0296381564490745,1.0,0.8015830143476438,0.3568871450301722,0.2615470855440295,0.9484718355410764,0.0224437502141896,0.525125819651453,0.025796950485803,0.024338748829441,0.9966660896597408,0.0465858899576419,0.0486495649607921,0.042623743686067,0.1100425340609896,0.0135230294167005,0.0608763245970949,0.4131883840206481,0.2133015886520415,Cc1cc2[nH]c(C(F)(F)F)nc2c([N+](=O)[O-])c1C,1,3.587538412,Cc1cc2[nH]c(C(F)(F)F)nc2c([N+](=O)[O-])c1C
7553,0.5741897935346592,0.7401693428227987,0.0164571745283952,0.2785883145770123,0.5127500344982541,0.0235816948864559,0.0112090060028967,0.0380224774837084,0.3491401817201606,0.3732975385443738,0.0563790003980231,1.0,0.5343740276179356,0.3572200283888326,0.1810320263512977,0.9499612577472965,0.0,0.3750954418761216,0.0149314847075303,0.0756512682015746,0.8556614571293609,0.0322767574647312,0.0260627321292522,0.2721040826885359,0.0612151041700302,0.0261415541241686,0.0348070645231181,0.4880090698176815,0.1002582917191269,COc1ccc(C(=O)Nc2ccccc2CCC2CCCCN2C)cc1,1,3.79125716,COc1ccc(C(=O)Nc2ccccc2CCC2CCCCN2C)cc1
1383,0.5736092968215802,0.941267673350652,0.0286901957679288,0.0305696729415339,0.44682701335444,0.0444082174570313,0.1359640919630547,0.027037751869746,0.3468420487751231,0.4404097571637637,0.0103079165089854,1.0,0.6845194335707805,0.357451472962054,0.2329467200417848,0.8450728113175644,0.0156276972326558,0.3782370373817587,0.0290404267164741,0.024880933399369,0.8557538971663953,0.0248761467971278,0.0381338991956023,0.1033144414523145,0.0456588129002588,0.0205847562535695,0.1745494774911317,0.4879308367202595,0.0702985898015628,CC1=C(C(=O)Nc2ccccc2)S(=O)(=O)CCO1,2,2.05779285,CC1=C(C(=O)Nc2ccccc2)S(=O)(=O)CCO1
8408,0.5732470433595298,0.711622385820905,0.0183099427938003,0.3565667751687919,0.2987411711330998,0.0126340903972739,0.0106897657517731,0.0052246875684245,0.3544878623437216,0.3405982981642549,9.134120781371808e-05,1.0,0.6089987490459782,0.3574314844380134,0.2026573934439241,0.950955798048524,0.0,0.6284326542757795,0.0166124889998383,0.024880933399369,0.7121831131711283,0.0146520146520146,0.011613141528932,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.0347353848020149,0.4883122044553565,0.1366223908525117,Nc1ccc(O)cc1,2,2.261961865,Nc1ccc(O)cc1
12846,0.5747338081339535,0.9363758316339458,0.0323442665135889,0.2524702834266119,0.4891922603687855,0.0592747891894864,0.0098956332266119,0.0316552345489074,0.3417427440847738,0.4191287924566148,0.0591645062370716,1.0,0.5754744106116029,0.3582867059641417,0.1645456112588301,0.9550058439068008,0.0229142818520966,0.4063420664863455,0.0293457373251198,0.0280895348853616,0.8566828093576877,0.0178018251803365,0.0370457950063098,0.1070298751812797,0.115246899182363,0.0055535885681167,0.0348551091887418,0.4877168874934285,0.0548404807334152,C=CCONC(CCC)=C1C(=O)CC(C)(C)C(C(=O)OC)C1=O,2,2.155616804,C=CCONC(CCC)=C1C(=O)CC(C)(C)C(C(=O)OC)C1=O
5070,0.4422703485937116,0.7141240539023574,0.0104119242265286,0.2844130077074008,0.4292453120089603,0.0235816948864559,0.0098323094877202,0.0127756549743119,0.3490755665165787,0.4120014475610487,0.079597656839415,1.0,0.4577828898245734,0.3583694384383338,0.1259163056499501,0.9555135659263956,0.0,0.4140194797393547,0.0094466694204486,0.0265811120099755,0.8565201285061488,0.0,0.0123753209646865,0.1010989546178396,0.0183156671414398,0.0,0.0348392936470116,0.4879542939371718,0.0,CC(C)=CCC/C(C)=C/C(=O)OCCC(C)C,3,1.678283414,CC(C)=CCCC(C)=CC(=O)OCCC(C)C
2381,0.5736066741494172,0.7154314893332534,0.0115204180605316,0.2289927079785106,0.3985792117928707,0.0118621935246749,0.2091795187600679,0.0126500513786984,0.3491295864905433,0.3571894487943964,0.0103079165089854,1.0,0.6165700211436602,0.3570768024093362,0.2316263500766238,0.948928643822504,0.0,0.5559526690664852,0.0104523984842226,0.0747798928556359,0.8556433362131028,0.0125062767852494,0.0180240110468038,0.1157163352470655,0.0140064392381388,0.0060459814369954,0.5908965424325433,0.4880208407606352,0.0856725265002233,CCNC(=O)/C=C/c1cccc(Br)c1,2,1.757961381,CCNC(=O)C=Cc1cccc(Br)c1
4594,0.5751688972860316,0.7438786112762709,0.02182545181021,0.2922222732896959,0.4158314885031553,0.0227906934468565,0.0660659059695811,0.0170162918828072,0.349029517978442,0.4088534415166441,9.134120781371808e-05,1.0,0.7830686608031852,0.3573878600720101,0.325023112189554,0.9506047889579196,0.0,0.4129130292969581,0.0198020868878073,0.0219728006738215,0.8558867140197858,0.0382667196897256,0.0377023806697469,0.1012102207150161,0.0543279092817142,0.0134553354363232,0.2040105735564724,0.4879676599478085,0.1697702115137678,O=C(CCl)Nc1nc2cc(Cl)ccc2o1,2,2.38928129,O=C(CCl)Nc1nc2cc(Cl)ccc2o1
12718,0.9966831802986966,0.9361868766590492,0.0354401314356974,0.2748964932113387,0.5125500438577106,0.0786733499294639,0.0110827463822252,0.0171407645688189,0.3468509032879188,0.4991805197973625,0.009205005846731,1.0,0.8172591147354659,0.3572030010693234,0.2971750325656095,0.9499580482600553,0.0555553718673629,0.5046030080882309,0.03215459492466,0.0839096175617474,0.9968580800301304,0.0263181798854144,0.0720615255989943,0.161053293552056,0.1048211832590887,0.0097704595929938,0.0608864018367734,0.4131090596994453,0.1495728902415508,CN(c1ccc(F)cc1F)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1C(F)(F)F,1,3.178660459,CN(c1ccc(F)cc1F)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1C(F)(F)F
11195,0.4421834057276455,0.9378558676257808,0.0140659949721886,0.0293746077034157,0.3168551800567042,0.0336788742236962,0.135785529290052,0.0201575441979117,0.3513620089621612,0.4200224646628535,0.0205244918101572,0.8773646502435236,0.5958116269835413,0.3637467146133198,0.1189905403747773,0.8682963141890542,0.0075394442534882,0.5263984660694696,0.0162856270541118,0.0580604967142364,0.8545940002221847,0.0,0.0253962641804784,,,0.0,0.165080963636412,0.4881233203203086,0.0,CCOP(=O)(CC)OC,2,2.182214865,CCOP(=O)(CC)OC
2533,0.4430766115504965,0.9378641201113956,0.0281319899443773,0.0307407693398611,0.4308814070378839,0.0684527993982385,0.1357304747820371,0.0261332512556642,0.3490783375973295,0.5700425642133142,0.0409576424125007,0.834114673292201,0.6135080558305129,0.3592305475795652,0.1522136236561982,0.8698215162512261,0.0136897428919839,0.4138368518374955,0.0290476104955011,0.0,0.8566456340028985,0.0,0.0448622062856369,0.0359778344854748,0.0072535438822354,0.0,0.1650821897986502,0.4878812449219096,0.0,CCOC(=O)/C=C(\C)OP(=O)(OCC)OCC,0,4.083,CCOC(=O)C=C(C)OP(=O)(OCC)OCC
1695,0.4423682500180157,0.709890012530891,0.0208238484530572,0.3221150254710806,0.3505428552765658,0.0471633897729119,0.0060500918964261,0.0324878368891559,0.3472780356004442,0.409029009556994,0.0197823962175663,1.0,0.5653938957419178,0.3617310632540981,0.149425523764826,0.9713713425082608,0.0059250464290919,0.4138019011575724,0.0188933388408972,0.0311036371654511,0.8565964025313567,0.0,0.0240572416773606,0.034874270678358,0.0072535438822354,0.0,0.0348467416709161,0.4879095811865348,0.0,COCCOC(=O)CC(C)=O,3,1.329517201,COCCOC(=O)CC(C)=O
1430,0.4395912782382667,0.765556022799705,0.016017735901344,0.2286614272730616,0.4040748767925634,0.0252681807945478,0.2092161331528672,0.0103867997195363,0.3543527718016123,0.386953058906111,9.134120781371808e-05,1.0,0.6568006090729647,0.3559524205162701,0.3557312683546312,0.9434308733836088,0.0,0.5945627187652842,0.0145327849715342,0.0471268450854866,0.7124260450534,0.032082608550683,0.0234880151518097,0.1433686130812277,0.108417631455319,0.0090689721554932,0.590905275270013,0.4882607442894358,0.0,Oc1c(Br)ccc2c(O)c(Br)ccc12,2,1.997227973,Oc1c(Br)ccc2c(O)c(Br)ccc12
371,0.4405421862363265,0.9349720873917104,0.0276806745976761,0.0291837431176842,0.3817201132873977,0.0465453906170277,0.6409700310564466,0.0304314286008095,0.3524240448421155,0.6676978380786956,0.0584224106444807,1.0,0.5671235046169265,0.3607715861755343,0.1302895131167216,0.4909404799137097,0.0089808708801662,0.5304411511792807,0.0251144914782421,0.0289035036829259,0.8531434042702405,0.0,0.0301773728883392,0.0451049125951579,,0.0,0.1399306255376335,0.488293929465983,0.0,CCCCC(CC)CO[Si](O)(O)O,3,1.318708387,CCCCC(CC)CO[Si](O)(O)O
3430,0.4413919602404859,0.512079667111259,0.0067578534808685,0.3000886764487525,0.364918723312859,0.0118621935246749,0.0084844110121642,0.0064171610508044,0.3415588701588151,0.3118646348210855,0.0758871788764607,1.0,0.4323979238298481,0.3595032417569245,0.1156962358123661,0.961084313152498,0.0,0.5330618072200449,0.0061313553995079,0.0280895348853616,0.8546093950655185,0.0,0.0056714157940759,,,0.0,0.0348049547042996,0.4880212467399089,0.0,C=CCCCCCCCCC=O,3,1.35097124,C=CCCCCCCCCC=O
6540,0.5735988656324837,0.742503706942509,0.0151744888061917,0.2675323807292438,0.4376374421657613,0.0235816948864559,0.0110103364403667,0.0260076476600507,0.3490553437318852,0.4042413065736269,0.0461624250968514,1.0,0.5423486023988993,0.3572099638332801,0.1714867747440272,0.9498638385924748,0.0,0.4062032672033779,0.0137677125051633,0.0264315859727644,0.8565172173054848,0.0103605389184842,0.0187516371754574,0.1602176447867623,0.0615483608011545,0.0226892185660714,0.034840634660457,0.4879503536192556,0.0747271581835295,COC(=O)C(c1ccccc1)C1CCCCN1,1,2.8032691510000003,COC(=O)C(c1ccccc1)C1CCCCN1
5441,0.4407160135532504,0.9361169877166624,0.00730814149132,0.2377065331245203,0.3580640561145644,0.023439002723562,0.0665539629734839,0.0290481011501618,0.3524413545089709,0.3930269725270006,0.0239759700088631,1.0,0.7419433683475076,0.362690403833407,0.3058869751567584,0.9762387078576868,0.0100078064417529,0.5239837987503946,0.0066306280418814,0.0,0.8540548106397347,0.0265298193667373,0.0358587421792231,0.0329918196889288,0.0072535438822354,0.010321135910023,0.204035124120218,0.488202654299291,0.0,ClCC1COC(C(Cl)(Cl)Cl)O1,2,2.380053781,ClCC1COC(C(Cl)(Cl)Cl)O1
11261,0.996739453083004,0.9413605822248208,0.0462954531958273,0.0315683468562693,0.54998754098061,0.1102967891365403,0.135912805275338,0.0559157485205378,0.3467572525525088,0.4788964168384766,0.0259100182275893,1.0,0.8636721216311356,0.3572589277984095,0.2629376641348345,0.8463975427110296,0.0510076857069051,0.3824700026682995,0.0450135593829133,0.0,0.996745632205364,0.0505570734648445,0.1015925348709847,0.1233541303953494,0.102157083502734,0.0156779393856604,0.174549965433959,0.4130783779610575,0.2052475047553149,COc1cnc(OC)n2nc(NS(=O)(=O)c3c(OCC(F)F)cccc3C(F)(F)F)nc12,3,1.809222922,COc1cnc(OC)n2nc(NS(=O)(=O)c3c(OCC(F)F)cccc3C(F)(F)F)nc12
4947,0.5788544147344867,0.9414257307667232,0.111300698747006,0.0320192726506622,0.6608968155329105,0.0894491980830705,0.1359586655424618,0.1076780005707215,0.3449566427629495,0.4606620157074174,0.0145387629168595,1.0,0.713383203169413,0.3568426020068798,0.2373977379157075,0.8461013239669052,0.0298045866342459,0.5032713221637809,0.1070023886065263,0.2184508783836856,0.855354277168718,0.0594150811985031,0.1426741135641372,0.510413463844401,0.1972724565194569,0.0293014642453304,0.1745611111063483,0.4878236837962133,0.2611836616155505,CN(CCO)c1nc(Nc2ccccc2)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(Nc5ccccc5)nc(N(C)CCO)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)n1,2,2.631924474,CN(CCO)c1nc(Nc2ccccc2)nc(Nc2ccc(C=Cc3ccc(Nc4nc(Nc5ccccc5)nc(N(C)CCO)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)n1
11214,0.5807073736228523,0.763567331008957,0.041125121241513,0.2666622150974043,0.5213787334548146,0.0586161230805407,0.011231486788457,0.0416881789438296,0.3488643381160209,0.427364853610622,0.0586969588307505,1.0,0.6394399932197488,0.35703736168807,0.2139449931542186,0.9491943056060652,0.0235981494225823,0.4061767484774635,0.0373125482660153,0.0757997989324356,0.8588201866127383,0.043888557135625,0.051343502478298,0.1178598426433358,0.2966319294294319,0.0140782692714576,0.0349122568448048,0.4858449241400815,0.1412108326880238,COC(=O)C1C(C)=NC(C)=C(C(=O)OC(C)C)C1c1cccc2nonc12,2,2.092712459,COC(=O)C1C(C)=NC(C)=C(C(=O)OC(C)C)C1c1cccc2nonc12
8327,0.5740452442055204,0.9377617275578716,0.0092915536728755,0.2486100545970755,0.5020585217006527,0.0126340903972739,0.0115622005387162,0.0295175322094996,0.3545132001893616,0.3354581638655906,0.065853480106604,1.0,0.4798769654801361,0.3568892888796303,0.1822479024945957,0.9482720177564092,0.0,0.5406433750907875,0.0084301646881341,0.0550633054280542,0.7123286609364202,0.0526565975499189,0.0134142998276071,0.2608738222768423,0.0686653747585148,0.0267415385354124,0.034735425089636,0.4883120739144724,0.0589891436234064,CC1C2Cc3ccc(O)cc3C1(C)CCN2CCc1ccccc1,1,3.552889835,CC1C2Cc3ccc(O)cc3C1(C)CCN2CCc1ccccc1
4082,0.44231738098483,0.7078149512023251,0.0220748629228607,0.2922416089981808,0.3495909769276072,0.0479352866455109,0.0660243612643517,0.0439181690666378,0.3490252688667878,0.4147561696522698,9.134120781371808e-05,1.0,0.6472979524453579,0.3638763608443708,0.1667052128956843,0.9812525568820925,0.0059250464290919,0.4145701220458987,0.0200283759271564,0.0,0.8565329087054839,0.0,0.0300628797966334,0.0228454435617018,,0.0,0.2040017818684426,0.4879311685771167,0.0,O=C(CCl)OCCOCCO,2,2.375017183,O=C(CCl)OCCOCCO
6194,0.5732470292686813,0.7450875663682968,0.0103010748431283,0.2883785430310229,0.3401581854073326,0.0,0.0110188763080067,6.257541731269304e-05,0.3529615845228582,0.3031718867118344,0.0292568759261472,1.0,0.4643473538548384,0.357171884847003,0.1566176318341345,0.9497322675864456,0.0,0.6057405347936371,0.0093460965140712,0.024880933399369,0.5938507893559397,0.0115556796277628,0.0058444222477756,0.0716843065406138,0.0345428495674741,0.0060459814369954,0.0174252480272703,0.5357765562861467,0.1100103965706027,CC(C)c1ccccc1N,2,2.059126805,CC(C)c1ccccc1N
7756,0.4422706580359887,0.7298868063165044,0.0104119242265286,0.3260793023640265,0.4423782098296738,0.0235816948864559,0.0109693415063162,0.0127756549743119,0.3491183605534462,0.4187019990902823,0.0402155468199098,1.0,0.4817984274499101,0.3572673782683457,0.179893224608469,0.9501184924208124,0.0,0.4192259923845769,0.0094466694204486,0.0,0.8565243888518377,0.0051802694592421,0.0125111202536266,0.1335218500287921,0.0224909746425996,0.0069812980203296,0.0348393006453443,0.4879542793818375,0.0,CC(C)=CC/C(C)=C/COC(=O)c1ccccc1,2,1.689013901,CC(C)=CCC(C)=CCOC(=O)c1ccccc1
9788,0.6057405493753316,0.7295935439071276,0.0316277044280369,0.3486424719904266,0.3865449517105728,0.012180793724421,0.010687997989028,0.0121638630810325,0.3473528511838401,0.4237496406434628,9.134120781371808e-05,1.0,0.7160360981276103,0.3574280472616228,0.2264230721259056,0.9510188884965896,0.0048868076169572,0.5244228578274677,0.0286956053231802,0.0530777646239325,0.995200948734313,0.0094099417609976,0.037322307660525,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.034958619542176,0.4852883285703345,0.3760707180056054,C/N=N/Nc1ccc([N+](=O)[O-])cc1,1,2.58561503,CN=NNc1ccc([N+](=O)[O-])cc1
8314,0.4397458850237747,0.9356371674861738,0.024026603852016,0.2541031053009019,0.3177786891312647,0.0379022711918217,0.0074682645513798,0.0355853062926765,0.3524658694710763,0.2959313365212387,0.0197823962175663,1.0,0.5163176436732908,0.3604847926212172,0.0997079133264545,0.9657916503361578,0.0053748415262029,0.6898859087784454,0.0217991774573013,0.0236892679203112,0.711327624920231,0.0,0.0169941260231782,,,0.0,0.0347537399305429,0.488260885672006,0.0,CCC(CO)(CO)CO,3,1.127628177,CCC(CO)(CO)CO
2725,0.5750296283289267,0.7431674670673466,0.0154674478908925,0.1176489865390781,0.5157133229156238,0.0126340903972739,0.1356456212181802,0.0612974888896289,0.3545091538596734,0.3471093083636699,0.0150617913828577,1.0,0.5822603715414107,0.3572418962127979,0.2044436805597705,0.8493025564110771,0.0,0.5339732640431507,0.0231209927982615,0.1875423518862786,0.7187378482265744,0.0308668666974794,0.0341759477507608,0.2905222127858213,0.106270077509794,0.023910046043917,0.174501701391788,0.4883116064317603,0.1536041251079423,CN1CCN(CC2C(O)=Nc3ccccc3SC2c2ccccc2)CC1,2,2.646200522,CN1CCN(CC2C(O)=Nc3ccccc3SC2c2ccccc2)CC1
1306,0.4394215547129481,0.5188487976634923,0.008008867950672,0.3037382880488787,0.2013510263114029,0.0126340903972739,0.0660264763444514,0.0119034857091006,0.3524357286305581,0.2879936059258092,9.134120781371808e-05,1.0,0.6568006090729647,0.3599905174794944,0.1942849234066195,0.9630641368274114,0.0,0.6911302146900292,0.0072663924857671,0.024215163854356,0.7110142177216893,0.0,0.0111721407005745,,,0.0,0.2040017799523659,0.4883123245397892,0.0,OCC=CCl,1,2.957658922,OCC=CCl
2680,0.575172786298993,0.7732497033133374,0.0375423108137532,0.2981304423480849,0.5620089533449545,0.0716596736948607,0.0660277081205061,0.035068730704647,0.3472065592750611,0.4369714479740749,0.0197823962175663,1.0,0.6249656194080587,0.3566199823119341,0.2717459131089182,0.9469823886173252,0.0118500928581839,0.375135725003049,0.0340618882563172,0.0947845238820134,0.856774697074426,0.0752483364190288,0.0496999459206842,0.4018010055877838,0.2318727977688395,0.0377800004231089,0.2040017918040001,0.4878636452293516,0.0415692332668137,COc1ccc2c(c1)c(CC(=O)Oc1ccccc1C(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1,1,3.904820065,COc1ccc2c(c1)c(CC(=O)Oc1ccccc1C(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
4851,0.4394237594185695,0.7424847947496261,0.008008867950672,0.2538670993692369,0.3668921176082287,0.0126340903972739,0.009831900634695,0.0113950958760366,0.3548492527767761,0.2737966029212319,0.0375217126358162,1.0,0.460981492267459,0.3592010085684343,0.1594635129772204,0.9596052820193358,0.0,0.6516557847926472,0.0072663924857671,0.0,0.7113028786540642,0.0953515684208215,0.0059181030612911,0.1635674945670235,0.0919079575818766,0.1070994773793424,0.034735335499401,0.4883122734661105,0.0,OC1CC2CC1C1CC=CC21,2,1.67158067,OC1CC2CC1C1CC=CC21
10989,0.9956565486950868,0.7551828672427404,0.014216433421089,0.2980210055375818,0.5209234587530152,0.0227245460207992,0.0660275558511586,0.0498411391196735,0.3491124398309231,0.3791597345457588,0.0205244918101572,1.0,0.6325122011259605,0.3569943946030542,0.2168240773077227,0.9488280230873406,0.0,0.5158752636352626,0.0128984752429015,0.127913737243283,0.995193327960662,0.027264147041459,0.0391397381301949,0.2982785181354934,0.1230109969378057,0.0112819549522427,0.2040017889685346,0.4132595422521605,0.1490300806078897,CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21,2,2.64471523,CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21
12983,0.9958092084621676,0.959987875430232,0.0392446406302579,0.2341219313155149,0.5702240104952221,0.1051038800488905,0.0108386855540387,0.0654524167347295,0.3471524526980076,0.4060954339212463,0.1318873330992773,1.0,0.5965348011978284,0.3575751012192111,0.1898098463156873,0.9515813819730912,0.0816352022256616,0.4192285219340053,0.0356064007471129,0.1035576056113457,0.99529119149961,0.1541832013503886,0.0552708156612153,0.2319000190334316,0.1306239667025729,0.0846477019788643,0.0608378391082433,0.4132079073738024,0.0,CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C,0,4.548065485,CC(=O)OCC(=O)C12OC(C)(C)OC1CC1C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC12C
8667,0.4399803438331255,0.7051280754096201,0.011662938696332,0.2818766657419079,0.2754659032859279,0.0243535917590549,0.0062075980280592,0.0247526921573888,0.3527276283994804,0.2894990206200089,0.0280472329272353,1.0,0.5193770890361756,0.3616897264436806,0.1178059883370762,0.9717385071753636,0.0,0.4977724276794965,0.0105817065067078,0.0289035036829259,0.8533578428221974,0.0089724899003046,0.012266746022391,0.0365114503477506,,0.0128254634190825,0.0347571288929124,0.4882129174124167,0.0,OCC1CCCO1,2,1.642743132,OCC1CCCO1
811,0.4422692426808732,0.7268590917206009,0.0104119242265286,0.2229668729498135,0.3154004750684419,0.0235816948864559,0.2091794121606714,0.017655373028696,0.3491097053842306,0.4078267805387905,0.0371218859157858,1.0,0.6015734704560353,0.3618611623672043,0.1639638165727439,0.9714686378859267,0.0,0.411048252548299,0.0094466694204486,0.0,0.8565190861737163,0.0,0.0177558533777177,0.0277427029091172,0.0145070877644708,0.0,0.5908965417401482,0.4879544183068368,0.0,CCOC(=O)C(Br)CC,1,2.6880993230000003,CCOC(=O)C(Br)CC
4743,0.5773488636245647,0.7753839016164049,0.0270393317365743,0.2981316635832292,0.5385762445711235,0.0,0.0660275620162118,0.0569844700389418,0.3488936810985487,0.4715397740827751,0.0286976568648714,1.0,0.6449886790661183,0.3574483939007543,0.1988964628214717,0.950929764818178,0.0,0.4695236577669783,0.0245326053770585,0.251676037225269,0.8559177580446581,0.067535883369927,0.0607907151546146,0.1727304895413551,0.0423362891943787,0.0300438128839126,0.2040017901411462,0.4879707581743316,0.2710555342066933,Cn1c(=O)c2c(ncn2CCCCN2CCN(c3ccc(Cl)cc3)CC2)n(C)c1=O,2,2.931125429,Cn1c(=O)c2c(ncn2CCCCN2CCN(c3ccc(Cl)cc3)CC2)n(C)c1=O
3433,0.5769657308143639,0.7395125458799343,0.0174271066331479,0.3403418524258073,0.3209322736647308,0.0126340903972739,0.0109236686967355,0.0052246875684245,0.3253650728594973,0.3703281608927921,9.134120781371808e-05,1.0,0.613523275471339,0.3572265072579902,0.2780561240688037,0.9499677395807216,0.0,0.5157950470329211,0.0158114976383326,0.0,0.7231047453596817,0.0125062767852494,0.011571508947962,0.0732731466857112,0.0145070877644708,0.0060459814369954,0.0347353883618454,0.4883121983958117,0.1199311504130313,N#Cc1ccccc1O,1,2.377025618,N#Cc1ccccc1O
12638,0.4553821040185319,0.936748077269246,0.0233258773926641,0.267937112553231,0.4241259476153814,0.0501986538199388,0.0112947207902093,0.010691496643731,0.3524254512573757,0.31790516837978,0.0574873158318387,1.0,0.5374817807329962,0.3569713508065137,0.1596160292833697,0.94868609348654,0.0111190446813847,0.5966153750380683,0.0211634130134156,0.0,0.855120940575721,0.0073260073260073,0.0235190721632353,0.0659836393778577,0.0072535438822354,0.0060459814369954,0.0356951462595608,0.4824984767321427,0.0,CC(C)(OO)c1cccc(C(C)(C)OO)c1,2,2.178539557,CC(C)(OO)c1cccc(C(C)(C)OO)c1
947,0.442823116110614,0.9409837675302334,0.0202735604426057,0.0297593393910192,0.3870313751630202,0.0326887160952503,0.1360859638725371,0.0138714912555319,0.3455648521712612,0.4292925817202009,0.0073150520623366,1.0,0.804133144613544,0.3572664140033604,0.3734583743807865,0.8460505780157964,0.0141872716393404,0.5502368037293452,0.0214040696108187,0.0710716069271151,0.855718204847697,0.0078926759647591,0.0352486199108005,0.0832281087273516,0.0239506741958061,0.0060459814369954,0.2040311602921437,0.4879332936886288,0.0,O=C(Cl)c1cccc(S(=O)(=O)Cl)c1,2,2.128121428,O=C(Cl)c1cccc(S(=O)(=O)Cl)c1
3470,0.4416521661096182,0.7642954278862459,0.0199687246382549,0.2286967297698522,0.4850809544261476,0.0354247838441305,0.2092162747338171,0.0110708833688522,0.3491336861775157,0.3946619533127872,0.0197823962175663,1.0,0.6156119550299857,0.356589814145241,0.3097822539603982,0.9467487290164376,0.0,0.3690767152448398,0.0181174907059858,0.075991706257546,0.8558833477413271,0.0637827675700818,0.0303415392322924,0.2404863572573031,0.1946229780591867,0.0236969736447772,0.590905277361727,0.4879680557142448,0.0,CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1,1,3.233004303,CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1
3265,0.573607993264502,0.7269976410803998,0.0410538609236128,0.2841382369801318,0.3823265448422838,0.0608547613685726,0.0062521654020332,0.0345344486805044,0.3468280556400168,0.4221156614952951,0.0381721365734523,1.0,0.6612303299006512,0.3615828153936974,0.1750909050321453,0.9710585412999811,0.0237105185151159,0.5492923895321852,0.0372478942547726,0.0583792032532485,0.8560024727749237,0.0,0.034665753612087,0.0508803414741729,0.0326348087563877,0.0,0.03486240965815,0.487863693725546,0.0939199664921231,CC(=O)NC(CCC(=O)O)C(=O)O,3,1.431747336,CC(=O)NC(CCC(=O)O)C(=O)O
12945,0.5751718436775322,0.7729082733660032,0.0271303865872246,0.313863804335928,0.5143227359114408,0.0480779788084048,0.0118394565133239,0.0290344492883238,0.3472474308264761,0.4055748369432008,0.0197823962175663,1.0,0.5731289067627455,0.3566199888761477,0.2385555599650765,0.946982280956574,0.0059250464290919,0.3751466483511103,0.0246152188358685,0.0750540863887263,0.8558585621437758,0.0610497111084512,0.0310523216969457,0.2754863531043776,0.1337492760794729,0.0326693355694476,0.0348459310345164,0.4879089271053176,0.054135907813116,COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)/C=C/c1ccccc1,2,2.589062989,COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)C=Cc1ccccc1
5698,0.4421541287917732,0.937920419312272,0.0140659949721886,0.024408191662965,0.4415608248460831,0.0336788742236962,0.1391456665303424,0.0349900477570276,0.3515783224576488,0.4583532316826933,0.0571932166461338,0.864009187779015,0.6313717188314164,0.3624924603121184,0.1529432199307069,0.841949816026155,0.0067472271147498,0.5414462153655022,0.043548068461414,0.0251673370741379,0.854597985174572,0.0,0.0456468226963256,,,0.0,0.1745799663946739,0.4881260798616125,0.0,CCOP(=O)(OCC)SCC(C)(SCC)SCC,0,4.345691247,CCOP(=O)(OCC)SCC(C)(SCC)SCC
7338,0.5742821378074432,0.7478975530506327,0.0129772956709356,0.2743223934899951,0.5323418954363771,0.0235816948864559,0.0112522480731508,0.0446384738265778,0.3491325084617112,0.3534468507465777,0.0569382194592989,1.0,0.5217824418687322,0.3572090789101394,0.1789010251919554,0.9498788365701656,0.0,0.3800647721400521,0.0117742138251827,0.1140919895904325,0.855666367682741,0.0452929406611224,0.0271600593560618,0.2622230949687857,0.0413222754327609,0.0323505142534753,0.03480691568799,0.4880099277553609,0.09406819829927,CN1C(=O)CCc2ccc(OCCCN3CCC(Cc4ccccc4)CC3)cc21,2,2.593887237,CN1C(=O)CCc2ccc(OCCCN3CCC(Cc4ccccc4)CC3)cc21
8134,0.5746757645239644,0.9373749893348222,0.00730814149132,0.2565178366705515,0.5402737858465277,0.034530496556946,0.011505266747274,0.0454955673631354,0.3528191944176553,0.3794219676601083,0.0885129174867201,1.0,0.4693882896489773,0.3569385275391219,0.1410706960869912,0.9485092809474506,0.0,0.3828225029898725,0.0066306280418814,0.024338748829441,0.8536698181855401,0.0195466706546934,0.0207624641765179,0.1472435906240013,0.020159000138668,0.0122172715355769,0.0347628489350046,0.488189031760615,0.0447284756541853,Cc1cc(C(C)(C)CC(C)(C)C)ccc1OCCOCC[N+](C)(C)Cc1ccccc1,2,2.726997031,Cc1cc(C(C)(C)CC(C)(C)C)ccc1OCCOCC[N+](C)(C)Cc1ccccc1
2478,0.574079991402715,0.7290108861568669,0.0263504819968724,0.2856178327301757,0.4540288624447808,0.0244962839219488,0.0660643727791318,0.0424865832186631,0.3472827522961833,0.4145058496074046,0.0184810815636996,1.0,0.6696793300654273,0.3572256589579924,0.1998405922391952,0.9499825435167064,0.0119220905913562,0.4761806558654677,0.0239076166017133,0.1335915457694328,0.8556560295379386,0.0094099417609976,0.0357269416193368,0.1415205185594665,0.0305022958324329,0.0060459814369954,0.2040105757190685,0.4879527591414885,0.1295221336516948,N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O,0,4.435,NC(Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O
8263,0.4422523694041242,0.7069577347932756,0.0147667214315406,0.3052317781542606,0.2911396765264202,0.0244962839219488,0.0065338603080206,0.0112589689847476,0.3473376525079238,0.3931662745679912,0.0482058353433089,1.0,0.5048191033865701,0.3613741495294362,0.1143505040082547,0.9701500226249684,0.0059250464290919,0.5803329910403057,0.013397747885275,0.0280895348853616,0.855653579180278,0.0,0.0112087621104882,0.0233287394257254,,0.0,0.034838531223214,0.4879530720469399,0.0,CCCCCC(=O)O,2,1.450792316,CCCCCC(=O)O
5537,0.5820899749025259,0.7572220472583945,0.0512361685702408,0.3223748182139027,0.424848565359897,0.0365423811732632,0.0109801339127102,0.0149932798806719,0.3468508420700092,0.5075619028827009,0.0103079165089854,1.0,0.7554812128825745,0.3571617816466028,0.2862384486297097,0.9497514800597257,0.0315960758852515,0.5245605704598733,0.0464862340834395,0.0,0.9955136635468224,0.0133433494875158,0.0541580193164429,0.0659836393778577,0.0512502846513989,0.0045344860777466,0.0349965584118271,0.4852275402291416,0.2364130235051342,Cc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-],2,2.366383761,Cc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
12640,0.5755020922106986,0.7126710428631978,0.0096557730754765,0.1184677379100899,0.4018340822884895,0.0,0.1356451590568518,0.0177179472771652,0.3548193369054397,0.2992443465305057,0.0199652727488814,1.0,0.5740753193163894,0.3570631056879165,0.202889897724309,0.8493949955931225,0.0,0.5397786419490181,0.0178480989924749,0.0537990565294276,0.7164351367979556,0.0188507852378826,0.020059548759605,0.1065628360158975,0.011514283189158,0.0209478233058452,0.1745016955383364,0.5353030175734276,0.1802154332802989,Cc1ccc(CNC2=NCCS2)cc1,1,3.013498704,Cc1ccc(CNC2=NCCS2)cc1
6429,0.9965233980058296,0.9361513734821832,0.0246323165541677,0.2754056286375783,0.4652115065526958,0.0570833414103219,0.0109492280744314,0.0162971983125401,0.3472962043366841,0.4650467940516017,0.009205005846731,1.0,0.7456581657823081,0.3572510922636662,0.2769399801845245,0.9501063888866618,0.0175777531536891,0.5556778939347561,0.0223487365528636,0.0519906187179018,0.9966175541136442,0.0182532148832433,0.0418904497020828,0.1471081427683796,0.056942298091203,0.010729178520388,0.060876330433076,0.4131883750284635,0.1285251102853563,O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1,1,3.0526493180000003,O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1
4058,0.5815909170397877,0.761117588926659,0.0440784655278212,0.2668339874145922,0.5649294895156126,0.0593441834973329,0.0113900195604227,0.0554415107404621,0.3472007437121744,0.4318842870334669,0.0389142321660431,1.0,0.6127910410858082,0.3571115259946587,0.2094222290707596,0.9494241049272012,0.0284849570395395,0.409435552907209,0.0399920978430703,0.1861410024669475,0.995202437125374,0.0296864255798489,0.056352522262971,0.2719256162510033,0.2140673082060459,0.0170830471024723,0.0349654482945942,0.4852839130830528,0.1097576268936975,COC(=O)C1=C(C)N=C(C)C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1,1,3.4160006760000003,COC(=O)C1=C(C)N=C(C)C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1
10863,0.5736098102080984,0.7460647152842694,0.0335952809833923,0.334859236985081,0.4962059299774172,0.0597974801701858,0.0113388569120415,0.0316048245507444,0.3472614825073684,0.4281764412335169,9.134120781371808e-05,1.0,0.6035755201747206,0.3570591155769485,0.2342448539276249,0.9490704157009844,0.0117884279237596,0.3761474693436727,0.030480774411379,0.0265811120099755,0.8558854838463444,0.0220989586662641,0.0366107204132978,0.2201441835852978,0.0791213969153528,0.0112819549522427,0.0348491971606366,0.4879059176001797,0.0528591382143074,COc1ccc(C=CC(=O)Nc2ccccc2C(=O)O)cc1OC,2,2.473601086,COc1ccc(C=CC(=O)Nc2ccccc2C(=O)O)cc1OC
6434,0.5748172121397175,0.7161143704662427,0.0213860131831588,0.298690228467963,0.4356895865192997,0.0118621935246749,0.0660259782465882,0.0111975681817102,0.3491467980059242,0.3972228384062152,9.134120781371808e-05,1.0,0.6839400058830855,0.3574515821029324,0.2721336496429756,0.9510932397406534,0.0,0.5532042676640568,0.0194033871518111,0.0768715521172709,0.8556468565338132,0.0188507852378826,0.0317813964706185,0.1215752227548973,0.0287632497431238,0.0116644951037222,0.2040017850778125,0.488020431781094,0.2218812587510542,O=C(Nc1ccccc1)Nc1ccnc(Cl)c1,2,1.702199498,O=C(Nc1ccccc1)Nc1ccnc(Cl)c1
8186,0.4422694704416816,0.7078263220857123,0.0104119242265286,0.3029960184406065,0.3659719118380564,0.0235816948864559,0.0082203565411465,0.0127756549743119,0.3417701999127654,0.390153874674739,0.0576803150518898,1.0,0.4796836786201938,0.3596989637306228,0.1236183824113024,0.9620181603383,0.0,0.4148506254028439,0.0094466694204486,0.0280895348853616,0.8565175427468549,0.0,0.0122930664640611,0.0353013874421876,,0.0,0.0348392681809932,0.4879543673346983,0.0,C=CCOC(=O)CCCCCC,1,2.8637363010000003,C=CCOC(=O)CCCCCC
12333,0.4410627231262007,0.937864237727181,0.0109622122369801,0.0212424309657916,0.4346556719781904,0.0335766908642588,0.1429066910722803,0.0139285615317289,0.351464815494155,0.4689168363676551,0.0103079165089854,0.8702407506378,0.8244471487245364,0.357454905724731,0.2978245554467872,0.8269887225672198,0.006668792743928,0.450210055984315,0.0249959591242973,0.1092946468008246,0.8541155823706013,0.0181055276248427,0.0500796599032506,0.0701507090407144,0.0479013483916122,0.0045344860777466,0.2040193971379128,0.4882559168902344,0.0,CCOP(=S)(OC)Oc1cc(Cl)c(Cl)cc1Cl,1,3.028861245,CCOP(=S)(OC)Oc1cc(Cl)c(Cl)cc1Cl
3641,0.1340111129958894,0.5258163820538736,0.0,0.3186227169038906,0.3315946112636264,0.0,0.0096968827552501,6.257541731269304e-05,0.3417748182310557,0.2493989239497355,0.038731355634728,1.0,0.374577300826533,0.3584335088509876,0.1312192054314444,0.9558522479719912,0.0,0.6390903656362439,0.0,0.0,0.4592300671307616,0.0,0.0,,,0.0,0.0023983012291506,0.7877138603538729,0.0,C=CC=CCCC=CCC,3,1.2592369959999998,C=CC=CCCC=CCC
984,0.44069858085381,0.5129937598890505,0.0182703537283002,0.3211462350515063,0.4054099697048289,0.0585975068089051,0.003849612622727,0.0678673364902019,0.3524254231373009,0.2989653981987178,9.134120781371808e-05,1.0,0.5246325664558571,0.3639755585483958,0.1084236629676742,0.982486735279196,0.0,0.4902192247694659,0.0165765701047035,0.0622072743309023,0.8538746356058899,0.0,0.0321141534208858,,,0.0,0.0347938279776226,0.4881715656537562,0.0,COCCOCCOCCOCCOC,2,1.726558042,COCCOCCOCCOCCOC
10283,0.5770222859522265,0.7491664428060073,0.0409984362319127,0.330711224613856,0.5377373977876541,0.058740198971799,0.0113997324879262,0.030547691436701,0.3253588876905997,0.4408959055938263,9.134120781371808e-05,1.0,0.6393017418425133,0.3570130180325826,0.2668899127421458,0.9488468336960184,0.0059250464290919,0.3710136884678169,0.0371976078015839,0.024338748829441,0.8565913408066274,0.030131019597966,0.0514181857550859,0.2860290564617157,0.1121908309492069,0.0157195517361883,0.0348480406365641,0.4879176564352427,0.1217651065961177,CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1,2,1.90675943,COC=C(C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1
7735,0.4422704758723661,0.729936547854989,0.0104119242265286,0.3142835377003367,0.4289604621481,0.0235816948864559,0.0099027318066207,0.0127756549743119,0.3490790234959119,0.4119126773865111,0.0701231771308342,1.0,0.4658816026069078,0.3583753938609614,0.1389929127166501,0.9555635854627732,0.0,0.4187907659779271,0.0094466694204486,0.0243809785274503,0.8565241038946697,0.0,0.0123457583999538,0.0968534466613123,0.0205586412557332,0.0,0.0348392951684297,0.4879542923702773,0.0,C/C=C(\C)C(=O)OC/C=C(\C)CCC=C(C)C,2,1.67459479,CC=C(C)C(=O)OCC=C(C)CCC=C(C)C
4425,0.4422740414169701,0.9361141133996111,0.0104119242265286,0.2365194624213168,0.3677734435806296,0.0235816948864559,0.0665597942478942,0.0155543779775206,0.3490811831798764,0.4087801872721426,0.0430620000676204,1.0,0.7195255179302908,0.3618631659672237,0.2742193428049845,0.9724236185391054,0.0152113637244793,0.4354188851196455,0.0094466694204486,0.0280895348853616,0.8565466947898631,0.0,0.0346304134735968,0.0233287394257254,0.0072535438822354,0.0,0.2040351503590459,0.4879543904179803,0.0,CCCC(=O)OC(Cl)C(Cl)(Cl)Cl,2,2.2344694,CCCC(=O)OC(Cl)C(Cl)(Cl)Cl
1143,0.5736068450306331,0.937856829280906,0.0188285595518517,0.0157234680886936,0.381238918548974,0.0342466541008474,0.1437060928351418,0.032839900976033,0.3472863336495846,0.3740355404114376,0.0103079165089854,0.9020075325958716,0.7622530574773535,0.3635094960360313,0.1806984901799966,0.8235003812833998,0.0056513233957859,0.5259163168601344,0.0412205240566799,0.1462959992282169,0.8556664094834786,0.0,0.0439557827571712,0.0105399478433887,,0.0,0.1749161491334667,0.4880009488430749,0.0931951496823426,COP(=S)(OC)SCCNC(C)=O,1,3.0437015780000003,COP(=S)(OC)SCCNC(C)=O
835,0.4426265693549149,0.7073413980791781,0.0331875136087412,0.3349522080341392,0.3131462271604935,0.0607120692056787,0.0038222946662577,0.0358129588335349,0.3468285359298805,0.438470978164232,9.134120781371808e-05,1.0,0.610085807459044,0.3638111790460261,0.1916294944043178,0.9811425356808032,0.0249658845635537,0.5226291997024785,0.0301108097914907,0.0,0.8558611368113653,0.0,0.0288730736285117,0.0298114743736508,0.0036267719411177,0.0,0.0348601087633563,0.4878636938598819,0.0,O=C(O)COCC(=O)O,1,2.42841667,O=C(O)COCC(=O)O
3364,0.5736085428981148,0.7281518854979253,0.0195292860112037,0.3462859723535955,0.2934762985034055,0.0244962839219488,0.0091114056274203,0.0180002491457057,0.3470566749986617,0.3572349622448051,0.0103079165089854,1.0,0.6268826664308753,0.3588571507624755,0.1457362512430958,0.9578575814664622,0.0,0.5566682913347083,0.0177187909699897,0.0243809785274503,0.8556461030895955,0.0,0.0176292712869604,0.0105399478433887,0.0145070877644708,0.0,0.0348063875887824,0.4880124183777442,0.1481754666582113,C=C(C)C(=O)NCO,2,2.093180335,C=C(C)C(=O)NCO
10281,0.5741376794114437,0.9379814486344704,0.0049367564678635,0.2455908522490857,0.4720537443369652,0.011719501361781,0.0114350213046949,0.032050997865192,0.3526837848640789,0.3341889334321142,0.0738437686300031,1.0,0.4847508895870477,0.3568946356212781,0.16232189062624,0.9483030727159506,0.0,0.375092623309277,0.0044790862233077,0.0501208538930757,0.8535876569559108,0.0531104903450258,0.0135147502653696,0.2452570764521492,0.0628104440521866,0.0354681610608245,0.0347571878902941,0.4882211856517479,0.0676797454084418,COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3,1,2.889548200000001,COc1ccc2c(c1)C13CCCCC1C(C2)N(C)CC3
12813,0.6153170093099554,0.939139489252288,0.0285080860666283,0.2414699019862183,0.5062583454889047,0.023439002723562,0.0114497752453924,0.0443290126826094,0.3413675349472321,0.5264793474827599,0.0728170021624063,1.0,0.5966714205813253,0.3568880329798712,0.1888798840840119,0.9482509304313236,0.0,0.3789880754970528,0.0258651963865591,0.0744596027225167,0.8538869080141964,0.0988721038640169,0.0392763813823128,0.2595173812370613,0.1700616527906663,0.0478827026528535,0.0347656999873717,0.488177892065733,0.2026757013722812,COc1ccc2c3c1OC1C(N=[N+]=N)CCC4C(C2)N(C)CCC341,1,3.435908041,COc1ccc2c3c1OC1C(N=[N+]=N)CCC4C(C2)N(C)CCC341
9133,0.4426033045807063,0.7085643287091916,0.0208238484530572,0.2753900720754166,0.5414076412968511,0.0471633897729119,0.0077843273257158,0.0254887345313112,0.3488704716375424,0.393389364246957,0.2114982771669565,1.0,0.4498973439284504,0.3607710337280283,0.1093867545781597,0.96726404210246,0.0,0.409828968488473,0.0188933388408972,0.0561790697707233,0.8568336911479703,0.0,0.0249397152420809,0.1681464217242159,0.0104714813666951,0.0,0.0348578840610361,0.4878635274685123,0.0,CCCCC(CC)COC(=O)CCCCCCCCCCC(=O)OCC(CC)CCCC,3,1.65771591,CCCCC(CC)COC(=O)CCCCCCCCCCC(=O)OCC(CC)CCCC
8858,0.4413919063117852,0.7282939933805388,0.0067578534808685,0.2830702422486894,0.3564702122510518,0.0118621935246749,0.0110063011162432,0.0064171610508044,0.3417820946206701,0.3164795882675632,0.0285147803335563,1.0,0.4710602384416982,0.3572044343612204,0.1856911349071873,0.9498402449671208,0.0,0.5331941686963615,0.0061313553995079,0.0280895348853616,0.8546094897633243,0.0051802694592421,0.0056693337101157,0.0888535181043874,0.0145070877644708,0.0069812980203296,0.0348049525915577,0.48802125569733,0.0,CC(CC=O)c1ccccc1,2,1.731372265,CC(CC=O)c1ccccc1
7467,0.5740460969933701,0.9391408342510056,0.0153486806943922,0.2580451069600666,0.4721668042347926,0.0353011962482369,0.0105834057826089,0.0499177060636753,0.3491396118459965,0.3993663549549164,0.0646438371076921,1.0,0.5575892082039148,0.3577092319149376,0.1784641202650617,0.9523256730105728,0.0,0.4154257306778687,0.0139257556437563,0.0883670760760305,0.8565346710039251,0.0766263223615412,0.0265228823424928,0.2169761207355073,0.0525069435678492,0.0510218241129435,0.0348414206476332,0.4879385930235494,0.0713181360656125,COC1CC=C2CCN3CCC4=C(CC(=O)OC4)C23C1,1,2.934731948,COC1CC=C2CCN3CCC4=C(CC(=O)OC4)C23C1
4035,0.5880993768355218,0.7091132901447272,0.0275698252142758,0.3143145595306261,0.3507691524222135,0.0363584774466237,0.005835906322173,0.0365426556935572,0.3472389719509639,0.3974117376629469,0.0190403006249754,1.0,0.6566613506635162,0.3619401460438463,0.1409961280570922,0.9726558018142736,0.0059250464290919,0.5522634686748717,0.0250139185718647,0.0897532407609915,0.8558235642664047,0.0,0.0299642294175855,0.0365114503477506,0.0048356959214902,0.0,0.0348430769425683,0.4879123773433813,0.2218758234437529,CN(C)NC(=O)CCC(=O)O,3,1.304222181,CN(C)NC(=O)CCC(=O)O
7672,0.5884531384078933,0.9413852688543292,0.0594627763811635,0.032020908882502,0.532970227556164,0.0760432108131976,0.1359581050670459,0.0379060917071796,0.3449564976612433,0.4662120729229387,0.0277482026646801,1.0,0.7310729804828384,0.356792919826788,0.2702657441948653,0.8460967216666976,0.0412238699612198,0.5422640121236125,0.059970187317038,0.024338748829441,0.8558642147666148,0.0413080119472276,0.0676101340556984,0.2324513821939313,0.1551142342632744,0.0143989271669299,0.1745610803196885,0.487823683753856,0.0888037945445942,Cc1ccc(N/N=C2/C(=O)C(S(=O)(=O)O)=Cc3ccc(S(=O)(=O)O)cc32)c(C)c1,3,1.275212858,Cc1ccc(NN=C2C(=O)C(S(=O)(=O)O)=Cc3ccc(S(=O)(=O)O)cc32)c(C)c1
6954,0.5759120919963803,0.7391798342109024,0.0113541439854312,0.2275168065426423,0.2764992474443263,0.0,0.2092177523156245,0.0101390340728975,0.3543473061418574,0.3513436676608723,9.134120781371808e-05,1.0,0.7695990299023101,0.3621014977909715,0.4207873640765141,0.9717756300080764,0.0,0.578713281418767,0.0103015391246565,0.0,0.7152255726770244,0.0103605389184842,0.0245057834312923,0.0129087470659252,0.0145070877644708,0.0275928494516264,0.5909052767902832,0.5352414691776635,0.3490386800463522,Brc1nc[nH]c1Br,2,2.65489047,Brc1nc[nH]c1Br
23,0.58158168299675,0.9389855838006296,0.0256695500702705,0.0205626223405583,0.4576606174066249,0.0345652543005936,0.1429084617741403,0.0229927234490078,0.3472978766005672,0.4341282776234757,0.0302735197050079,0.8857448000023048,0.7600719155771061,0.3572407810415864,0.2191781210460213,0.8270244267279786,0.0114799567110164,0.4386769819862437,0.0383398286668701,0.134679952363953,0.9952013318158482,0.0274099643283567,0.0523772683794448,0.0979636616828622,0.0239506741958061,0.0138395559296488,0.17483464164418,0.4852863205804744,0.136417527415106,CCN(CC)P1(=S)OCc2cc([N+](=O)[O-])ccc2O1,1,3.304335395,CCN(CC)P1(=S)OCc2cc([N+](=O)[O-])ccc2O1
11990,0.9956564170482982,0.7478145956035267,0.0184524634296007,0.2903862889131129,0.4906115407920399,0.0463062409072552,0.0660274612195283,0.0253631309356977,0.3488648510105807,0.4201438349861126,0.0192231771562905,1.0,0.68272547767642,0.3572652348157671,0.2531529079166681,0.9501212076184434,0.0235595616841963,0.4075737822733407,0.0167417970223235,0.0492196822288101,0.9951933548988984,0.020597102299143,0.0369080908100127,0.2020899033844063,0.1046176188081829,0.0122172715355769,0.2040017875389249,0.4132595419014361,0.060571890963169,COC(=O)C(C)N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1,2,2.446850297,COC(=O)C(C)N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1
2215,0.5746754436765709,0.938887821204391,0.0184207921772006,0.2535138872138397,0.4925558482486171,0.0473072791171139,0.011047183805224,0.0494419711590235,0.3491224164491533,0.4348277853998508,0.0647355087626469,1.0,0.5289159394228141,0.3572007871502982,0.1574078358226375,0.9498062280117392,0.0114845687697843,0.4229555280585895,0.0167130619062157,0.0539789362881981,0.8565542364113603,0.0434812711973677,0.0258726792491377,0.1896913971083925,0.0345428495674741,0.0761868992664986,0.034841295343219,0.4879404458985232,0.0597490014738289,C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1,2,2.652377289,C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1
6913,0.5732555389130691,0.7399522068248173,0.0287218670203289,0.3383547690732827,0.3996697022692002,0.0362157852837298,0.0111722476915894,0.0183833551606811,0.3473140332057789,0.384975803147573,9.134120781371808e-05,1.0,0.6245599134452943,0.3570572449576706,0.2130748392729581,0.949056001647577,0.0058633814946676,0.380386356775081,0.0260591584202869,0.0265811120099755,0.8556555663659956,0.0144410045370474,0.0234083107149979,0.1212227031438462,0.0305022958324329,0.0052359735152472,0.0348088053183836,0.4880042592063588,0.075722113770625,COc1cc(C=CC(N)=O)ccc1O,3,1.410950354,COc1cc(C=CC(N)=O)ccc1O
10822,0.5815826857373343,0.9352119205985796,0.0324274035511391,0.1195369991067923,0.5126387882456503,0.047481989972658,0.1355939943902425,0.028337525230673,0.3472539799908153,0.4740620718893077,0.04548751908293,1.0,0.677410730226226,0.3572206597426691,0.2396708523042953,0.8506985147313099,0.0109348699261143,0.3877962315723865,0.0385086474740036,0.1577544522947675,0.9952018725519944,0.060880343077575,0.0511627313078979,0.1646983410049139,0.0581825000111834,0.0354513417121665,0.1745021819021743,0.4852851327061666,0.0993770302437704,CN(Sc1ccc([N+](=O)[O-])cc1)C(=O)Oc1cccc2c1OC(C)(C)C2,0,4.17541671,CN(Sc1ccc([N+](=O)[O-])cc1)C(=O)Oc1cccc2c1OC(C)(C)C2
12265,0.4414260659928715,0.9354250649896868,0.0104119242265286,0.265990489007889,0.3403995769671417,0.0235816948864559,0.0090554886985525,0.0120791795253524,0.3418418939114825,0.3711857175843976,0.0477382879369879,1.0,0.5152304521268286,0.35896672469773,0.1556474179047399,0.9583550601855448,0.0055595223406923,0.3851301035734934,0.0094466694204486,0.0,0.8546600245971199,0.0171752618554188,0.0122706999884834,0.0307023477131375,,0.0064127317095412,0.0348070785271374,0.4880091348303053,0.0,CC1=COC(C)(C=O)CC1,2,1.755757145,CC1=COC(C)(C=O)CC1
120,0.5769656955935936,0.9349875735325724,0.0094182386824758,0.2432740033504438,0.2419520091259402,0.0,0.0665449536602842,0.0038963932591804,0.3253728647668773,0.390476438804376,0.0056875572180734,1.0,0.5686047385017109,0.363265009529007,0.5735772680371458,0.9797689535713882,0.0037644165305748,0.5225932750015605,0.0085451051525655,0.0,0.7230942637163809,0.0,0.0219915663907375,,,0.0,0.2040281720143055,0.5348788563098503,0.1736649065776384,N#CC(Cl)(Cl)Cl,1,2.761591092,N#CC(Cl)(Cl)Cl
11015,0.4399652539063294,0.7270291692626087,0.0049605099071636,0.2751805619952516,0.2190343830754675,0.011719501361781,0.0061372348819797,0.0124033920325368,0.3544343252530378,0.2941629264645505,0.0385383564146769,1.0,0.4827784193909291,0.3617763144376907,0.1098317937321033,0.9722019304485644,0.0,0.5088323657464344,0.0045006375603886,0.0,0.8535070972770734,0.0,0.0061754464790432,,0.0145070877644708,0.0,0.0347536443989352,0.488243497665874,0.0,CC1OC1C,2,1.525538967,CC1OC1C
2967,0.3475421677693302,0.957051889749954,0.0,0.2266313470230049,0.2971241360767507,0.0,0.0666968425689499,0.0077302111010481,0.3522903059842364,0.3816658069375221,0.0112837732283332,1.0,0.3161410713932647,0.3640702105831978,0.6350466802920867,0.98048058806932,0.0075288330611496,0.7332936235115495,0.0,0.0,0.5841388946645932,0.0,0.0330186565877417,,,0.0,0.2040545814591126,0.7958595470824334,0.0,ClC(Cl)(Cl)C(Cl)(Cl)Cl,3,1.587520221,ClC(Cl)(Cl)C(Cl)(Cl)Cl
8303,0.4424135469794665,0.7432468579581741,0.0504562639798887,0.2585181011645597,0.3879157823126941,0.0867521468728255,0.0065421753168087,0.0629475447431509,0.3473068289140781,0.4445536323085754,0.045400550905383,1.0,0.6042011117545562,0.3613377032209522,0.1749660601082902,0.969633670910316,0.0364032727270246,0.5458826626492105,0.0457786318492842,0.0,0.8556776819074381,0.0182534351379825,0.0412055465077724,,0.1174785285572153,0.0057002059640366,0.0348522889591356,0.4879099564707284,0.0,O=C(O)C1OC(O)C(O)C(O)C1O,3,1.413051525,O=C(O)C1OC(O)C(O)C(O)C1O
2622,0.5749394369346603,0.7417564802599529,0.0284130723094281,0.3377861600454566,0.4029552775040158,0.0,0.0107059340125607,0.0101390340728975,0.3490453524090574,0.4267329413231985,9.134120781371808e-05,1.0,0.6360034061251406,0.3574754364796542,0.2476234570031438,0.9513179074626924,0.0,0.536592101995254,0.0257789910382356,0.1056678047850391,0.8556675046834271,0.020597102299143,0.0249885338881856,0.1257764231700813,0.0426752498792811,0.0099421762712761,0.034805400895805,0.4880198678484643,0.2574790066273024,Nc1cc(-c2ccncc2)c[nH]c1=O,1,3.264,Nc1cc(-c2ccncc2)c[nH]c1=O
10506,0.4414800975539297,0.7403157911289739,0.0140659949721886,0.3381487669046606,0.4028993257209665,0.0353011962482369,0.0111864907639536,0.0127756549743119,0.3473616592893767,0.4551844533923204,0.0103079165089854,1.0,0.5522321173152182,0.3570536381982061,0.2377075561552503,0.9490426283209216,0.0,0.4198525609978077,0.0127619834413893,0.0,0.8556766480635851,0.0272792281255062,0.0191589122701611,0.1355510272095801,0.0305022958324329,0.0126407582727362,0.0348118413813585,0.4879971454378623,0.0,CC(=O)/C=C/c1ccc2c(c1)OCO2,2,1.6769999999999998,CC(=O)C=Cc1ccc2c(c1)OCO2
5577,0.4422689917596727,0.7078140150284686,0.0104119242265286,0.3109208539417651,0.3133655797735309,0.0235816948864559,0.0059378645506686,0.0127756549743119,0.3490255823116599,0.3892828053127001,0.0489479309358998,1.0,0.4928210976876827,0.3619091978302948,0.1117964503739083,0.9728152640280492,0.0,0.4102353570414639,0.0094466694204486,0.0280895348853616,0.8565171804813744,0.0,0.0121846750061804,0.0233287394257254,,0.0,0.0348392532955433,0.4879544107004121,0.0,CCCCOC(=O)CC,3,1.340854294,CCCCOC(=O)CC
6243,0.5815750211344046,0.7459459763385956,0.0170787228567469,0.2962812298389218,0.3575046308747952,0.012180793724421,0.0660676408444206,0.0050394769050991,0.347341258914426,0.4442243440879806,9.134120781371808e-05,1.0,0.8082661720263407,0.3574462648479588,0.372388412345651,0.9507692818278812,0.0048868076169572,0.5250308834441217,0.0154954113611465,0.0485116829857878,0.9952007597653834,0.0154168328399009,0.0296729278662221,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.2040105712790681,0.4852884797933888,0.1141329674447581,O=[N+]([O-])c1cc(Cl)ccc1Cl,2,2.2399412130000003,O=[N+]([O-])c1cc(Cl)ccc1Cl
2272,0.4399856007032965,0.9355238985642756,0.011662938696332,0.2566987048389077,0.42326481005128,0.0243535917590549,0.0084981963653262,0.0237359124912607,0.3525006528110224,0.2864896899990707,0.1063439055599248,1.0,0.4455320945244301,0.3596494258066444,0.103669916082806,0.9617886939179088,0.0055595223406923,0.4969282932910004,0.0105817065067078,0.0,0.8537142862984551,0.0163520205682701,0.0121272955384324,0.0571513795302558,0.0145070877644708,0.0157079205457417,0.0347572294395203,0.4882128755788492,0.0,CC(OC(C)(C)CO)C1CCCC(C)(C)C1,2,2.057620466,CC(OC(C)(C)CO)C1CCCC(C)(C)C1
4390,0.5755041559399048,0.7375815468730569,0.0169639145667966,0.2829923483071008,0.4476435801722864,0.023439002723562,0.0109459265927034,0.039230103267135,0.3524355013245622,0.3391375954725245,0.0283217811135052,1.0,0.5709848165826688,0.3572462355292811,0.1674744758355924,0.9500429793065728,0.0,0.4941782690177593,0.0153912465652556,0.0886388603036668,0.8535137947327792,0.0145902112202397,0.0264668806294817,0.1399867238055311,0.0391923478606474,0.0140060936454184,0.0347648044609686,0.4881801945013203,0.1420851670268222,CCOC(C1=NCC(OC)CN1)c1ccccc1,2,2.45301414,CCOC(C1=NCC(OC)CN1)c1ccccc1
13297,0.5757760761904278,0.934999849032843,0.014216433421089,0.1184681405267234,0.4748677112639694,0.0118621935246749,0.135645158236808,0.0339840668210674,0.3491023194567128,0.3991907736728667,0.0682626434156917,1.0,0.5970840839693837,0.3574512134910085,0.1788148455144346,0.8494059448419536,0.0,0.519081261718267,0.0219859557120022,0.0513125193721335,0.8556655694353925,0.0191573503850823,0.0341253761555891,0.0886640636928133,0.0345428495674741,0.0164060503477747,0.1745016989059866,0.4880203885502066,0.1914326186887527,CC(C)N1C(=O)N(c2ccccc2)CS/C1=N\C(C)(C)C,2,2.143,CC(C)N1C(=O)N(c2ccccc2)CSC1=NC(C)(C)C
11944,0.5740619784104648,0.7530620651129316,0.0147983926839406,0.2581549462699387,0.4693313616466189,0.0237243870493498,0.0098972855756179,0.0235747764427459,0.3489249389412815,0.3699895690701495,0.0678968903530615,1.0,0.5156811482653716,0.3588809551380914,0.1561433050242082,0.958014769024234,0.0,0.5229443160559011,0.0134264830013828,0.0286317194552897,0.8558444903907421,0.1109717623596099,0.0193631362592451,0.2126402060451624,0.1426703024635111,0.0863792684550314,0.0348149975040104,0.4879716182367953,0.0696737277493956,CCCCC(CC)CN1C(=O)C2C3C=CC(C3)C2C1=O,2,1.992793289,CCCCC(CC)CN1C(=O)C2C3C=CC(C3)C2C1=O
12886,0.5885208070514734,0.746194400900098,0.0198618341614046,0.3326957256744843,0.4553070855683643,0.0,0.0112411262816076,0.0159128909968641,0.3544816749890367,0.3488141876590143,0.0409576424125007,1.0,0.5380545884154228,0.3569894353722656,0.1973274369694719,0.9488188334577482,0.0,0.5389201558186947,0.0180205096891219,0.074157852501456,0.7199135266510815,0.0277486717965912,0.0268001830489334,0.1024046731181011,0.0674876298351431,0.0091875655461438,0.0183588751428322,0.53029415487438,0.2655072009717902,CC(=NNc1nc(C)cc(C)n1)c1ccccc1C,2,2.6852502410000003,CC(=NNc1nc(C)cc(C)n1)c1ccccc1C
4776,0.5740479993902332,0.7516532509983297,0.0085908272135236,0.2854711681566098,0.5532310348605862,0.023439002723562,0.0118177755694801,0.0138657597339222,0.3527224938340956,0.3525996090417987,0.0282301094585504,1.0,0.5007259796259682,0.3568920224493804,0.2299243920354186,0.9483041402787404,0.0,0.3750570256975664,0.0077944002442484,0.0535126528546587,0.8537617024876685,0.0453941662638755,0.0207989404321336,0.4570732672775926,0.1091076292543537,0.0322693466179909,0.0347649281645585,0.4881801317798399,0.045023811562627,COc1ccc2c(c1)CCN(c1ccccc1)C2c1ccc(OCc2ccccc2)cc1,2,2.624838791,COc1ccc2c(c1)CCN(c1ccccc1)C2c1ccc(OCc2ccccc2)cc1
5875,0.4423055425833608,0.7078169560787415,0.0104119242265286,0.3006314892087991,0.4054766471647938,0.0235816948864559,0.0088984208670641,0.013284044807376,0.3490247709164443,0.3896347324941619,0.0861037541776324,1.0,0.4594845966091582,0.3591415925097838,0.1169609309652168,0.959315484968948,0.0,0.4054707372644195,0.0094466694204486,0.0280895348853616,0.8565146852370185,0.0,0.0118539622038805,0.0285041298671685,,0.0,0.034840617688895,0.4879504620530679,0.0,CCC=CCCCCCCCC(=O)OC,2,1.887526905,CCC=CCCCCCCCC(=O)OC
13013,0.5740565903737191,0.9380595662428368,0.0381242700766048,0.031267349629971,0.5573026976752493,0.0702819774692243,0.1357457955860648,0.052359155299072,0.3488218360162501,0.5314990094376277,0.0848941111787206,0.7939995213533728,0.6588767998712992,0.3569447637147921,0.1949344972433711,0.8696071449891379,0.0198714678687377,0.4607952253903347,0.038113539627521,0.1087106123700637,0.8566714342747223,0.076109360766799,0.0617150275735435,0.3471642546523775,0.126298244746842,0.0736170322192875,0.2040105902674857,0.4878817649381562,0.0409788475173611,C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2OP(=O)(O)O,3,1.983935183,CC12CCC3c4ccc(OC(=O)N(CCCl)CCCl)cc4CCC3C1CCC2OP(=O)(O)O
5591,0.4431159348361655,0.9378636433137236,0.0281319899443773,0.0307406748387582,0.4700776730217878,0.0684527993982385,0.1357305268723082,0.0204712327811161,0.3490856567985986,0.5697126692334192,0.0295314241124171,0.8325086541142992,0.6171966200940684,0.3572420737033313,0.1938539169775379,0.8698208262389221,0.0197484519886726,0.4208428587340429,0.0290476104955011,0.0622072743309023,0.8566746516885765,0.0051802694592421,0.0442944995384713,0.0994237485677927,0.0349164124699611,0.0069812980203296,0.1650821920095272,0.4878795771118517,0.0,COP(=O)(OC)OC(C)=CC(=O)OC(C)c1ccccc1,0,3.912977229,COP(=O)(OC)OC(C)=CC(=O)OC(C)c1ccccc1
1303,0.5815760587201455,0.9378625236525646,0.0347987885745956,0.0307413028673279,0.4234196637640808,0.0570518982362036,0.1357304663639713,0.0194138528525794,0.3473038132012618,0.5699873166583764,9.134120781371808e-05,0.8347989399048952,0.7416318256734986,0.3574391950565718,0.2290194200394412,0.8698215327036743,0.0126515040798492,0.4689870684346957,0.035096352436199,0.1152850389548348,0.9952014411983522,0.0094099417609976,0.0501911105905553,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.1650821895806366,0.4852841707617099,0.0787691271371276,COP(=O)(OC)Oc1ccc([N+](=O)[O-])cc1,0,4.878400561,COP(=O)(OC)Oc1ccc([N+](=O)[O-])cc1
10573,0.5958579613017434,0.9378604143900422,0.021120766444308,0.0157233096937323,0.4439880942077197,0.0223844605761725,0.143706212002265,0.0233071174122857,0.3490301188524543,0.4173604125115359,0.0291962032545843,0.889649523252514,0.8452805121428156,0.3592208914749559,0.2367049778256212,0.8235014405938631,0.0056513233957859,0.4976587501029935,0.043300228084984,0.0265388823119662,0.855707672479975,0.0161929921688284,0.0586140910610521,0.0444849502353617,0.0048356959214902,0.0036275888621972,0.20400179203009,0.488001209645644,0.1462886138530694,CCOP(=S)(OCC)SCn1nc(Cl)ccc1=O,0,3.973,CCOP(=S)(OCC)SCn1nc(Cl)ccc1=O
2253,0.4427967679848692,0.9374661758804028,0.0264296601278726,0.0312694227136612,0.4396635741870675,0.0467002825827683,0.1357456485428629,0.0210152495755457,0.349351820845157,0.5309678250540851,0.0924979943589387,0.7981337355159023,0.642158729322202,0.3610196366554163,0.1515343939414472,0.8696085635999059,0.0120659213253428,0.5768600356525695,0.0275030980047053,0.0280895348853616,0.8541636335749999,0.0,0.0415885749660391,,,0.0,0.2040149903524916,0.4881067646603713,0.0,CCCCCCCCC(Cl)(Cl)CCOP(=O)(O)O,3,1.493912621,CCCCCCCCC(Cl)(Cl)CCOP(=O)(O)O
6765,0.5769820478659697,0.7442768791257517,0.0143549951503394,0.2797075131768988,0.4408323489901481,0.011719501361781,0.0109486251720986,0.024097917639026,0.3253668426186367,0.3258300787742599,0.0555351104617414,1.0,0.5569160961086472,0.357246365815469,0.2012747404195138,0.9500525953950046,0.0,0.5068382576891177,0.0130241913758732,0.0,0.8533608704440948,0.0448636587088087,0.0202263146824331,0.1869456907314189,0.0426752498792811,0.0351666693470537,0.0347526172890334,0.4882403217048182,0.1479639209203327,N#CC1CCCC2OCC(c3ccccc3)N12,2,1.863646378,N#CC1CCCC2OCC(c3ccccc3)N12
1927,0.4422528677109048,0.7070367188681155,0.0147667214315406,0.0946169005046622,0.3701871714263582,0.0244962839219488,0.1390723365211187,0.0223815264513922,0.3473640904573093,0.3932440906773135,0.0552104790712392,1.0,0.6131277573541919,0.3611979114608368,0.1785338274710448,0.8350453376153056,0.0059250464290919,0.5803269269743188,0.0315727088234765,0.0762240755511124,0.8556537680675542,0.0063445084526332,0.0244798795465156,0.0630483206514907,0.0029014175528941,0.0666430628174009,0.1753677540308907,0.487953026325115,0.0,O=C(O)CCCCC1CCSS1,2,2.261488144,O=C(O)CCCCC1CCSS1
11530,0.4394216788922662,0.5104469559172412,0.008008867950672,0.3001560231247374,0.3315946112636264,0.0126340903972739,0.0069111885962757,0.0119034857091006,0.352425422756789,0.2282979679176312,0.0766292744690516,1.0,0.4187638514298641,0.3611084548863936,0.0855015477418843,0.9689300733350064,0.0,0.6975944374068397,0.0072663924857671,0.0289035036829259,0.7110138823158312,0.0,0.0056693997599707,,,0.0,0.0347353034730103,0.4883122804326446,0.0,CCCCCCCCCO,2,1.6302232069999998,CCCCCCCCCO
378,0.5737014517049512,0.7456271810176408,0.0151744888061917,0.1142434102173296,0.4270425366424512,0.0235816948864559,0.1357757428578229,0.0249774741273665,0.349039899883671,0.4636613381326066,0.0068524357328659,1.0,0.6815683204261057,0.3572630271926172,0.2352601260089058,0.8479766333000239,0.006048062309157,0.462285601076683,0.0319426734433648,0.1055052759155319,0.8566162966261145,0.0188198835219952,0.0319914159250932,0.11085000041942,0.0456588129002588,0.0531697430742207,0.1745148524781931,0.4879539801615551,0.0723075502076832,CNC(=O)Oc1ccccc1C1SCCS1,1,3.452917163,CNC(=O)Oc1ccccc1C1SCCS1
8578,0.6090393462811405,0.9380106450766794,0.0908529464161998,0.1172241382104901,0.5980833782668464,0.1081608433043784,0.1356846664866461,0.1438545201483368,0.347112831998815,0.4596550670125022,0.0624327835217009,1.0,0.7606192492392503,0.3587595045388529,0.2182845581305919,0.8493113951667303,0.05843728999502,0.5108553845471933,0.100605233383021,0.1981653226174111,0.8566829469655547,0.1510759323309262,0.1290109052846272,0.1351879392200967,0.201092245337764,0.1043156515238658,0.17451060536081,0.4878854861790602,0.279407321631604,CCN1CCN(C(=O)NC(C(=O)NC2(OC)C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CSC32)C(C)O)C(=O)C1=O,3,1.797725836,CCN1CCN(C(=O)NC(C(=O)NC2(OC)C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CSC32)C(C)O)C(=O)C1=O
7468,0.5772371231653632,0.9363813089932002,0.0446327124448227,0.115954319887733,0.540201750869665,0.0594112875862039,0.1356455317510715,0.0558142420498032,0.3471904317398231,0.4296607415303034,0.0635058479857055,1.0,0.766959090602805,0.3571151894225786,0.2745389071743283,0.8493474634282386,0.0396917525725229,0.4439647292371426,0.049582442844058,0.0451058189385285,0.8573420606701794,0.1717616636855399,0.0694873055463587,0.095341603264422,0.2741067457857214,0.1509421401740696,0.2040105910290769,0.4868961914152099,0.1316946354390657,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O,2,2.118644676,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O
6628,0.4422694071575559,0.7078499284116955,0.0104119242265286,0.2909591836302768,0.2920513742951754,0.0235816948864559,0.066024322363883,0.0187196624934976,0.3417163412391122,0.4122911318090213,9.134120781371808e-05,1.0,0.658362055985982,0.3596653745976317,0.205756951609916,0.9617405620850208,0.0059250464290919,0.415603316146849,0.0094466694204486,0.0265811120099755,0.8565190941205101,0.0,0.0177605954872711,0.0213118718430335,,0.0,0.2040017805773921,0.48795442771077,0.0,C=CC(=O)OCCCl,1,2.8736499280000003,C=CC(=O)OCCCl
9759,0.4428196293339737,0.937871774974289,0.0177200657178487,0.0307398287136758,0.4899402428312037,0.0448711045117825,0.1357305987362946,0.0067413735579888,0.3516200722327628,0.6186756286992237,0.0103079165089854,0.8169334671116981,0.7520535060966124,0.3574576749096442,0.3217349883043937,0.869820920564388,0.007764696462892,0.4709042605744935,0.0196009410750525,0.0439456013476431,0.8551895734824502,0.0323859843376568,0.0570118837804177,0.1559764027476227,0.0560982754398276,0.0104719470304945,0.204028171638014,0.4881069025074639,0.0,CCOP(=O)(Oc1ccc(Cl)cc1Cl)Oc1ccc(Cl)cc1Cl,3,1.826726696,CCOP(=O)(Oc1ccc(Cl)cc1Cl)Oc1ccc(Cl)cc1Cl
6122,0.4394216246601621,0.7106917337773564,0.008008867950672,0.3316513874516495,0.2985561108916494,0.0126340903972739,0.0108958117941514,0.0052246875684245,0.3527269728762421,0.2984081233946359,0.0098403691026644,1.0,0.4955915634770945,0.3572747241722003,0.1958539368203825,0.9501784926352608,0.0,0.610263470063062,0.0072663924857671,0.0,0.7110162941988807,0.0063445084526332,0.0057356189949836,0.0511884289605477,,0.0069812980203296,0.0347352998184441,0.4883122973466125,0.0,OCc1ccccc1,2,1.867852395,OCc1ccccc1
10616,0.5765906027196366,0.7442761456518272,0.0068449494249688,0.1139971569756509,0.4150556770662956,0.0,0.1358733836203699,0.0046793881286322,0.3544968691974781,0.3564521450411439,0.0205244918101572,1.0,0.5718786155655258,0.3569981731198267,0.215501161832767,0.8450864426084727,0.0,0.4610248695895204,0.0163538729548678,0.081478005978304,0.7205612374861149,0.0277486717965912,0.0204922013903818,0.0997870445593464,0.0366313342828796,0.0339908377160336,0.1745125505860539,0.5350596899710274,0.1732988575284547,Cc1ccc(/N=c2\sccn2C)c(C)c1,2,2.479,Cc1ccc(N=c2sccn2C)c(C)c1
11457,0.6024109689233492,0.9413920255718228,0.0657693145153308,0.0320216845269203,0.5436021205466491,0.0760432108131976,0.1359581299358123,0.0441389820350737,0.3449565914273365,0.4605660633219838,0.0438871741665081,1.0,0.8161492850839082,0.3572046161356731,0.2838697127446277,0.8461019510856104,0.0416650122911779,0.5291888316252948,0.0656920673120094,0.0219728006738215,0.8558688605376286,0.060119641015653,0.0875727988255166,0.165553845623959,0.1346030426389151,0.0253802307760392,0.2040017955871156,0.4878236837961677,0.169091211341358,CC1=NN(c2cccc(S(=O)(=O)O)c2)C(=O)C1N=Nc1cc(Cl)c(C)cc1S(=O)(=O)O,2,2.247962563,CC1=NN(c2cccc(S(=O)(=O)O)c2)C(=O)C1N=Nc1cc(Cl)c(C)cc1S(=O)(=O)O
2236,0.9965248854091008,0.936157559088557,0.0236227953839149,0.2717086627171844,0.5919562413024002,0.0678691491696097,0.0123018384810679,0.0052246875684245,0.3490350110778765,0.4739801178113548,0.0553677613907235,1.0,0.576356397549725,0.3565714138623925,0.2622302166838637,0.946574496984132,0.0172365826571411,0.3849536099017425,0.0214328047269265,0.0258894014028364,0.9966209363195526,0.0655371390488433,0.0424425983714237,0.6082418191178735,0.2592888833221853,0.0360296921875336,0.0608764196684258,0.4131878902508055,0.0,O=c1oc2ccccc2c(O)c1C1CC(c2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)Cc2ccccc21,0,6.336502161,O=c1oc2ccccc2c(O)c1C1CC(c2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)Cc2ccccc21
4515,0.4422973778080135,0.7084161783859529,0.0140659949721886,0.2885127513935249,0.3334798293444476,0.0353011962482369,0.0053128618730642,0.0256248614226001,0.3473195899509979,0.3920005188433312,0.0397479994135888,1.0,0.5249311953998944,0.3624525671716974,0.1192457734740852,0.9753029260859896,0.0,0.4141999543815918,0.0127619834413893,0.0591931720508128,0.8565614517521886,0.0,0.0183587993764586,0.019936134464432,0.0072535438822354,0.0,0.0348413538477247,0.4879393381224561,0.0,CCOCC(C)OC(C)=O,3,1.28984452,CCOCC(C)OC(C)=O
8768,0.4394282027161278,0.9375287477948648,0.008008867950672,0.2638122037333688,0.4267533335600001,0.0126340903972739,0.0115776649809249,0.0052246875684245,0.3541627655729226,0.3340128708155072,0.0285147803335563,1.0,0.4554007827523764,0.3568725942964942,0.20454257282324,0.9482031367371972,0.0,0.594484848931476,0.0072663924857671,0.0236892679203112,0.7121841551555612,0.0154752559391633,0.0058409668488419,0.1312883519701679,0.0140064392381388,0.0130272794573251,0.0347354024408895,0.4883121852800979,0.0,CC(C)(c1ccccc1)c1ccc(O)cc1,2,2.01879625,CC(C)(c1ccccc1)c1ccc(O)cc1
12984,0.4422532018470215,0.9390584920916142,0.0220748629228607,0.0296074239976497,0.3541839424807471,0.0463129646209702,0.135785848022558,0.0195990635159048,0.3513519162865364,0.4992046958317041,9.134120781371808e-05,0.832727465236112,0.8098292370080918,0.3607089304225067,0.2503922489439198,0.868197135802122,0.0174570830144681,0.5372201035659658,0.0235520195398789,0.0622072743309023,0.8545931332916819,0.0,0.0421100390904107,,0.0145070877644708,0.0,0.2040149854165262,0.488087589448781,0.0,COP(=O)(OC)C(O)=C(Cl)Cl,1,2.867223853,COP(=O)(OC)C(O)=C(Cl)Cl
4542,0.4423096882579624,0.936461168880246,0.0140659949721886,0.256650334193906,0.4891866926544067,0.0353011962482369,0.0660274856069599,0.0179292836157959,0.3490705958308756,0.438519413065714,0.0968694258513439,1.0,0.5326599426024329,0.3574603084603743,0.1698896698150646,0.9509035445568778,0.0055595223406923,0.3954793322643803,0.0127619834413893,0.0219728006738215,0.856590678430054,0.0317100888259794,0.0250267923330482,0.1312999185659349,0.0333590028960697,0.018871444856078,0.2040017873257146,0.4879379694516801,0.0,CC1CC(OC(=O)C(C)(C)Oc2ccc(Cl)cc2)CC(C)(C)C1,3,1.654978267,CC1CC(OC(=O)C(C)(C)Oc2ccc(Cl)cc2)CC(C)(C)C1
3780,0.4422702476424742,0.7300156518200488,0.0104119242265286,0.2954292519918934,0.3346336520253554,0.0235816948864559,0.0094116584646107,0.0122672651412479,0.3490945914591589,0.4114311324800859,0.0499645747147606,1.0,0.499055807033069,0.3586007540539438,0.1308306214778949,0.9565804556359488,0.0,0.4149587243861959,0.0094466694204486,0.0243809785274503,0.8565521448007726,0.0,0.0121129305909843,0.0193631205988878,0.0239506741958061,0.0,0.034839275772586,0.4879544070643818,0.0,CC=C(C)C(=O)OC(C)C,3,1.277832225,CC=C(C)C(=O)OC(C)C
4912,0.4394214636320133,0.5230539225492459,0.008008867950672,0.3205118168675631,0.2654883583347613,0.0126340903972739,0.0088245805578554,0.0119034857091006,0.3524256089843599,0.2462568316934537,0.0292568759261472,1.0,0.4549299252087643,0.3591703759024539,0.1050752565993124,0.95945206545615,0.0,0.6511280699154668,0.0072663924857671,0.0289035036829259,0.7110137951272707,0.0,0.0056505834416551,,,0.0,0.0347352963169073,0.4883123061137361,0.0,CCC=CCCO,2,1.328600794,CCC=CCCO
8015,0.4400880674649685,0.7152869217517338,0.011662938696332,0.3536283142539437,0.3204995855191523,0.0243535917590549,0.0106867715029316,0.0124118755421647,0.3526833900002047,0.3631942940807151,9.134120781371808e-05,1.0,0.5463669036353905,0.3574476453094408,0.2014260702296634,0.9509438648815342,0.0,0.3754782899041056,0.0105817065067078,0.0265388823119662,0.8535870480977247,0.0125062767852494,0.0120804381116531,0.0659836393778577,0.0072535438822354,0.0060459814369954,0.0347607062107247,0.4881988041506837,0.0,COc1cccc(O)c1,2,2.317933911,COc1cccc(O)c1
13276,0.5740531147494858,0.7275127466674302,0.0116946099487321,0.3172582407072665,0.4455835501200829,0.0235816948864559,0.0112688583353375,0.0375768894484511,0.3491635064354677,0.3409166061665207,0.0197823962175663,1.0,0.5417199996488489,0.3570083354213068,0.1822200120987721,0.9488810134922806,0.0,0.4943283777843347,0.0106104416228156,0.085352973795941,0.8556625772875138,0.0115247779118753,0.0197897538165115,0.1385708991522688,0.017271424783737,0.0169158592662294,0.0348068672676391,0.48801001442136,0.0760592891085697,C/C(=C\c1ccccc1)CC(=O)N1CCOCC1,2,2.39,CC(=Cc1ccccc1)CC(=O)N1CCOCC1
208,0.5751234561205611,0.5248747879530121,0.0097864169916269,0.2861136497165443,0.2904098105702824,0.0,0.1359037850807815,0.0237294528933868,0.341143069871442,0.3007624239425326,9.134120781371808e-05,1.0,0.7475267506214778,0.3639298971871866,0.3227595774796942,0.8451979465742038,0.0,0.5347169620516798,0.0319318977748244,0.0,0.7166439696259218,0.0,0.0240657879523545,,,0.0,0.1745210437225664,0.5353214134381802,0.2998318873230222,S=C=NCCN=C=S,1,3.109819514,S=C=NCCN=C=S
4208,0.4434274082922675,0.7578366094474501,0.0379936261604544,0.3246912856502763,0.51938399509634,0.0826072781840428,0.0112088487324176,0.0241997010826053,0.3488606996161659,0.5304418644754887,0.0190403006249754,1.0,0.5728014535236358,0.3572491525375267,0.278444746873058,0.9500554676533662,0.0351331138751039,0.4555922663923481,0.0344713636608537,0.0,0.8578207806464725,0.0482251384287775,0.0437236397660232,0.2376808531588395,0.1271948365930305,0.0230315681961525,0.0348965763984552,0.4878196011819122,0.0,O=C(Cc1ccccc1)OC1=C(OC(=O)Cc2ccccc2)C(=O)OC1=O,3,1.660776571,O=C(Cc1ccccc1)OC1=C(OC(=O)Cc2ccccc2)C(=O)OC1=O
5318,0.5815820093719666,0.7298005105111822,0.0183614085789504,0.1184334641345604,0.4264277881196369,0.012180793724421,0.1356453603399462,0.0224241923433538,0.3473625807036298,0.5043371280869208,0.0097486974477096,1.0,0.6893576500583604,0.3572735015493792,0.2337994937239915,0.8493319127586844,0.0,0.4960595020792112,0.0257466640326143,0.0824307759847173,0.9952007188394648,0.0199841225153863,0.0320821246377639,0.0943710120272105,0.0048356959214902,0.0452628497243994,0.1745016965228816,0.485288390496257,0.1652918137164787,O=[N+]([O-])/C=C1/SCCN1Cc1ccccc1,2,2.373,O=[N+]([O-])C=C1SCCN1Cc1ccccc1
1042,0.440843511396515,0.9356609668459605,0.0146162829826401,0.0283914036785772,0.470336876864681,0.043801623510549,0.6409608475237671,0.0338906521234605,0.35242534303417,0.6650913066567233,0.1557495916605507,1.0,0.5083474797113506,0.3617482961204155,0.1153336870233367,0.4911276814803037,0.0089808708801662,0.5066092123060113,0.0132612560837628,0.1068134808016028,0.8544807333124435,0.0,0.0344690778175575,0.0617698534147976,0.0217606316467063,0.0,0.1399260989022887,0.4882797612111299,0.0,CCC(C)O[Si](OC(C)CC)(OC(C)CC)OC(C)CC,3,1.505890362,CCC(C)O[Si](OC(C)CC)(OC(C)CC)OC(C)CC
8810,0.4422610764222312,0.5053384601487221,0.0104119242265286,0.3201159861335028,0.2363822512865371,0.0235816948864559,0.0052646241540481,0.013284044807376,0.3417796831515982,0.4761286198628777,0.0197823962175663,1.0,0.5372881108321136,0.3624941362956776,0.1227423945211071,0.9756512405795382,0.0,0.4112908501976761,0.0094466694204486,0.0,0.855273552433678,0.0,0.0119094021417303,,,0.0,0.0348391313215644,0.4879545042637601,0.0,CCCOC=O,2,1.345122413,CCCOC=O
4383,0.4428307827127855,0.9382145902084988,0.0354401314356974,0.0156290662259805,0.5082016256856272,0.091932310925257,0.1438055956661172,0.0648516540598524,0.3488875699491846,0.4337814125110055,0.0360179704511994,0.7360806264342399,0.741442772630172,0.3619417988920277,0.2048434955155171,0.8234478097652601,0.0335747653552538,0.4103485868217056,0.080429589985812,0.1244145486618046,0.8569598974732227,0.0,0.0888849150993071,0.0312017366365502,0.0575264994862477,0.0,0.1749363551096905,0.487863523809921,0.0,CCOC(=O)C(SP(=S)(OC)OC)C(SP(=S)(OC)OC)C(=O)OCC,2,2.511020151,CCOC(=O)C(SP(=S)(OC)OC)C(SP(=S)(OC)OC)C(=O)OCC
3636,0.4425979669443474,0.7087101459461792,0.0208238484530572,0.3423295253676619,0.3665534693680611,0.0471633897729119,0.0085815172055694,0.0254887345313112,0.3488614873612083,0.4332654008562733,0.0205244918101572,1.0,0.5686047385017109,0.3593532986793691,0.1668918168108579,0.9601411001063954,0.0118500928581839,0.4127371216855672,0.0188933388408972,0.053162224019951,0.8568331551226881,0.0,0.0242784668276662,0.0488333568813725,0.0048356959214902,0.0,0.0348576956494242,0.4878635213825568,0.0,CCOC(=O)C=CC(=O)OCC,2,1.985562701,CCOC(=O)C=CC(=O)OCC
12009,0.5825757660552895,0.7390409244433025,0.0360498030443991,0.2598962434306158,0.3916680912161508,0.0606266353975958,0.0065301395999483,0.0484059041762167,0.3473424910455631,0.3895211851594931,0.0361190704168532,1.0,0.6829831089276884,0.3614259738722747,0.1912933475961296,0.970348736589704,0.0292837411658933,0.5033239309995212,0.0327077459097358,0.0,0.9952032384261034,0.0526132774166092,0.0439830328254837,0.0554854058182344,0.0575264994862477,0.0341798557491668,0.0350151763326949,0.4847918860677443,0.0963851602605376,O=[N+]([O-])OC1COC2C(O)COC12,2,1.978153252,O=[N+]([O-])OC1COC2C(O)COC12
11168,0.5737711332114712,0.7502822132821687,0.0390585720224074,0.327317676379422,0.5137550088051609,0.0489925678438977,0.0113777542722289,0.0224553625521826,0.3468506709124926,0.4379854993790817,9.134120781371808e-05,1.0,0.6127182829892746,0.357043189950089,0.260131104509428,0.9490858648620704,0.0118500928581839,0.5842229481395902,0.0354375819399795,0.0497618667987381,0.8558388707845377,0.0252356059199299,0.0366317203024311,0.2884420962432442,0.1438734218639995,0.0184970821184059,0.0348564787761539,0.4878636936707788,0.0998396578191951,O=C(O)c1cc(Nc2ccccc2)c(C(=O)O)cc1Nc1ccccc1,2,2.102535198,O=C(O)c1cc(Nc2ccccc2)c(C(=O)O)cc1Nc1ccccc1
1244,0.577016876279494,0.7443280005385593,0.029485935984481,0.2591524837931899,0.4280484876514906,0.0238309007783555,0.06602538308445,0.0245560014377462,0.3253617251585048,0.4818250714843854,0.026974660569919,1.0,0.7182996555006412,0.3602794682667464,0.2220231197487326,0.965155247124326,0.006048062309157,0.5014247959355116,0.0267523930963883,0.0567212543406513,0.8568401074933316,0.0797141644417841,0.0369499074333099,0.1065497318716011,0.1000555842394354,0.0840239360998509,0.2040017841544227,0.4876758151918168,0.2194132847393769,CNC(=O)ON=C1C(Cl)C2CC(C#N)C1C2,0,3.947870612,CNC(=O)ON=C1C(Cl)C2CC(C#N)C1C2
5058,0.574227035876792,0.7464927949043431,0.0093232249252756,0.2546955319763784,0.4528070391599795,0.0118621935246749,0.0088723740982251,0.0480037479751099,0.3491762485642655,0.3545419945212621,0.0652942610453282,1.0,0.5276914869950755,0.3591906374966457,0.158943953885229,0.95954465150536,0.0,0.5022532545490397,0.008458899804242,0.0814948914008186,0.8556527659767688,0.0497784295991525,0.021016043112768,0.231481398189929,0.0737783374074686,0.0372135560818056,0.0348051448019181,0.4880207550749756,0.1576737960391978,O=C1C=CC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@@H]34,1,3.099303547,O=C1C=CCC2C3CCCN4CCCC(CN12)C34
2493,0.5741409161168318,0.9363590144468176,0.0790712405233674,0.2517927557774528,0.5546837133984468,0.0847802766389458,0.0074791964981927,0.1162455627718413,0.3524338081404495,0.3702658908799431,0.1653866933704531,1.0,0.605101982047859,0.3607121501264998,0.1253379314774358,0.9669677370164554,0.0602722710365961,0.5161735172294728,0.0717408092527073,0.0792947579182934,0.854402841176085,0.0499384049830032,0.0750690726177326,0.1446839579495844,0.2536229465835163,0.0244693367263691,0.0348201363519359,0.4881013906740221,0.171988568509509,CNC(C)[C@@H]1CC[C@@H](N)[C@@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3OC[C@](C)(O)[C@H](NC)[C@H]3O)[C@H]2O)O1,3,1.86,CNC(C)C1CCC(N)C(OC2C(N)CC(N)C(OC3OCC(C)(O)C(NC)C3O)C2O)O1
11837,0.4422767674789072,0.739932659417693,0.0184207921772006,0.2980373144952014,0.4109129182426191,0.0362157852837298,0.0660272905545377,0.0179377671254238,0.3473199370907428,0.3947551528442162,0.0292568759261472,1.0,0.6080663007311323,0.3572145756415255,0.2119896066014308,0.9497220320215248,0.0059250464290919,0.3799681976801022,0.0167130619062157,0.0500623355591832,0.8556682934115593,0.0161929921688284,0.0237933759247439,0.1141340599476332,0.0259022648753354,0.0052359735152472,0.204001784292118,0.4879385544328141,0.0,Cc1cc(Cl)ccc1OCCCC(=O)O,2,2.514120648,Cc1cc(Cl)ccc1OCCCC(=O)O
4071,0.4426034528637963,0.9377051965300442,0.0208238484530572,0.2426434730565341,0.5297613271642555,0.0471633897729119,0.0101891150381532,0.0244719548651831,0.3488291573588324,0.3937313610344501,0.1434997288016574,1.0,0.4861511203933007,0.3581816380790145,0.1514307683149456,0.9546075010920352,0.0,0.4123868135038813,0.0188933388408972,0.0798683376910345,0.8568670693220268,0.0765100560039461,0.0249047802455736,0.359481723883956,0.1415309515882005,0.080255980609536,0.0348578700035872,0.4878635211786573,0.0,CCC(=O)OC1C=C2CCC3C(CCC4(C)C(OC(=O)CC)CCC34)C2CC1,2,2.045376633,CCC(=O)OC1C=C2CCC3C(CCC4(C)C(OC(=O)CC)CCC34)C2CC1
1780,0.9965241683834009,0.9361538679439932,0.017094558482947,0.2754027366231986,0.5283503957229695,0.0443065588501541,0.0109952785519953,0.0464677830735412,0.3534032483425622,0.4652951595616353,0.0376284449724736,1.0,0.6655515909453582,0.3572495217114804,0.2179686960902306,0.9501033906797396,0.0116527067245972,0.4016857743835756,0.0155097789192004,0.0557414047738224,0.9966186128032328,0.0575165145303901,0.0525358880542183,0.2031207899639563,0.0596824975372054,0.0384535151193226,0.0608763608426508,0.4131882184934273,0.1936956501192491,FC(F)(F)c1cccc(-n2nc(OCCN3CCCCC3)c3cccnc32)c1,2,2.591519821,FC(F)(F)c1cccc(-n2nc(OCCN3CCCCC3)c3cccnc32)c1
9901,0.5815832664678744,0.7643544077487399,0.0256695500702705,0.3071677817370397,0.5567562124477361,0.0356197964479831,0.0121794044815388,0.0437066974936545,0.3473487498210176,0.4365010278311505,0.0190403006249754,1.0,0.5671932838810813,0.3564694533917772,0.2163929937192519,0.9462583882436976,0.0,0.3750309858744506,0.023289811605395,0.0286317194552897,0.9952020371083868,0.0303446614338705,0.038544015169403,0.3847851049811059,0.1066571878836282,0.0362804257231239,0.0349605752026177,0.4852862272898938,0.0799374348888645,COc1ccc(C(=C(c2ccccc2)[N+](=O)[O-])c2ccc(OCCN3CCCC3)cc2)cc1,2,2.397970296,COc1ccc(C(=C(c2ccccc2)[N+](=O)[O-])c2ccc(OCCN3CCCC3)cc2)cc1
975,0.5732433818956861,0.2583546176404503,0.0103010748431283,0.4807983358178192,0.0,0.0,8.544198376880807e-05,0.0071869615932461,0.317743662977508,0.1357702857305186,9.134120781371808e-05,1.0,0.4476810981787905,0.3672580154641056,0.0272151701382197,0.9993970724155856,0.0,0.7781001477430518,0.0093460965140712,0.0,0.4271211393680862,0.0,0.0049839481641874,,,0.0,0.0174244423495891,0.5357767344241948,0.4690678486126349,CN,1,1.978955886,CN
6180,0.442269582733928,0.7121112485437507,0.0104119242265286,0.3247311385210175,0.3713391272190062,0.0235816948864559,0.010937361955435,0.0127756549743119,0.349146196180084,0.3976513716026427,0.0197823962175663,1.0,0.5163339811206057,0.3572493995645305,0.1900615128184775,0.9500567621902364,0.0,0.4102358709183431,0.0094466694204486,0.0,0.8565177320353372,0.0063445084526332,0.0121911351839011,0.0815316340151719,0.0072535438822354,0.0069812980203296,0.0348392701827873,0.4879543699696668,0.0,CCOC(=O)Cc1ccccc1,2,1.696869792,CCOC(=O)Cc1ccccc1
1284,0.4414217071531827,0.7431547350117945,0.0104119242265286,0.3128396396652034,0.4376521728929898,0.0235816948864559,0.0124718479928227,0.0130959591914805,0.3473353029387966,0.3493833440504307,0.0292568759261472,1.0,0.4943260828978935,0.3559025328652344,0.2071497737915708,0.9434617163997344,0.0,0.3751280496308082,0.0094466694204486,0.0280895348853616,0.855651102363596,0.025378033810533,0.0119456085384739,0.2091202131432125,0.0447012572688559,0.0104719470304945,0.0348069523213301,0.4880094976318052,0.0,COc1ccc2cc(CCC(C)=O)ccc2c1,2,1.769657065,COc1ccc2cc(CCC(C)=O)ccc2c1
7309,0.4424455271488574,0.7545554456987206,0.0303806488647835,0.3136684282973811,0.4476012254005129,0.0590064787305864,0.0116598006491539,0.0242923527589155,0.3472614533299346,0.4110345551942071,0.0190403006249754,1.0,0.5776632192281941,0.3566375797017492,0.2379688864195566,0.946992538856608,0.0059250464290919,0.3724562986952222,0.0275641601264344,0.075991706257546,0.8559560611815068,0.0300990096600098,0.0302511397921382,0.178024712618769,0.0812578129010178,0.0125120329295186,0.0348528756288179,0.4878988398522627,0.0,COc1cc(C(=O)CCC(=O)O)cc2ccoc12,2,1.850793221,COc1cc(C(=O)CCC(=O)O)cc2ccoc12
13133,0.5755421329407484,0.7287765521564085,0.0253924266117698,0.2945833240173819,0.4673076236199796,0.032785499766545,0.0092469354146533,0.0126270689313738,0.6276019049183384,0.3874199723268151,0.0091894783864338,1.0,0.6286337819742953,0.3591328439553989,0.261264373660608,0.9593236563830522,0.0061200600423294,0.3718524142722084,0.0230383793394515,0.0,0.8555525872197111,0.0230495558237507,0.0336589914203045,0.1589168419624955,0.0282041185673433,0.0148095695149779,0.034827408342019,0.487964872280188,0.1283805102861401,C(=N/C(/N=C/c1ccco1)c1ccco1)\c1ccco1,1,2.827,C(=NC(N=Cc1ccco1)c1ccco1)c1ccco1
2681,0.5746826742308515,0.9400721246310568,0.0093232249252756,0.0230828720713885,0.3833477830414485,0.0112944136475237,0.1391475405376656,0.0438181014872405,0.3514105811556386,0.3678065983675695,0.0292568759261472,0.8943583680383991,0.6273326937793596,0.361917358143859,0.1182806175093261,0.8420118670739717,0.006595939815012,0.5297798061928817,0.0210700238860652,0.0251673370741379,0.8536851215823728,0.0,0.0328544061887131,,,0.0,0.1745770947462712,0.4881798177022821,0.1908821865923997,CCCCSP(=O)(N(C)C)N(C)C,1,3.0327853,CCCCSP(=O)(N(C)C)N(C)C
9277,0.5732451645029062,0.7288681758422966,0.0250677962746689,0.2782068897328778,0.3999421502289064,0.0244962839219488,0.0660272674511084,0.017874965327617,0.3473162459978943,0.3957097069994688,0.0182982050323845,1.0,0.6590524354643752,0.3572099341777224,0.2135125650997941,0.949746889344824,0.0059250464290919,0.5804597375507015,0.0227438443993462,0.0478622020766579,0.8556540892178109,0.0115556796277628,0.0228773500638951,0.1460310398204944,0.0316580526978606,0.0060459814369954,0.2040017838706451,0.4879529125106572,0.0774295880345598,NCC(CC(=O)O)c1ccc(Cl)cc1,1,3.168363352,NCC(CC(=O)O)c1ccc(Cl)cc1
13175,0.4419194845532914,0.7421176873232374,0.0781369385775648,0.2581840807697887,0.4881126110813151,0.1363739194264283,0.0067454991684919,0.1167934149254555,0.3489773274580966,0.3910513374534598,0.0724213478121626,1.0,0.588443396430838,0.3613286990142907,0.1531642193824905,0.9695559431042594,0.0740684067606557,0.5223159389804319,0.0708931233275264,0.0,0.8556772077993572,0.0176028829360802,0.0655883214381619,0.0930054655293902,0.1861136730584806,0.0057002059640366,0.0348512514718315,0.4879856440369488,0.0,O=C(CO)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO,3,1.275,O=C(CO)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO
10994,0.5769655831169416,0.7153377465243894,0.0094182386824758,0.3509118691197042,0.3204995855191521,0.0,0.0111596813190654,6.257541731269304e-05,0.325363387360123,0.3349493894867058,0.0103079165089854,1.0,0.4955915634770945,0.3570312629425192,0.2429071131637432,0.9490496295784036,0.0,0.512969459227117,0.0085451051525655,0.0,0.7230970775197586,0.0125062767852494,0.0057382173993786,0.0808242560400198,0.0072535438822354,0.0060459814369954,0.0177823933638525,0.5348788217198899,0.1200125416739081,Cc1cccc(C#N)c1,2,1.591624745,Cc1cccc(C#N)c1
3686,0.4429314151480297,0.74040373700305,0.0171697777073972,0.2644418113776238,0.3620439320990506,0.0354438884111308,0.0079108181999988,0.012131138249959,0.3489248901126844,0.4202327887300744,0.0379892600421372,1.0,0.5615977080979124,0.36013998156117,0.1904348417674872,0.9640804173543726,0.0,0.4771404628850534,0.0155780248199565,0.0,0.8573336037598673,0.0452629290036708,0.0183927747758717,0.0887033161588275,0.0615483608011545,0.0346558727784765,0.0348666760773132,0.4879425196725129,0.0,O=C1OC(=O)C2CCCCC12,2,1.657146009,O=C1OC(=O)C2CCCCC12
376,0.9969808763515708,0.9365045141268152,0.0197034778994041,0.2752742220794159,0.554886183974837,0.101389900260476,0.0116011435136484,0.0427390015995629,0.3472337508983517,0.468433491436191,0.036800082496489,1.0,0.6799146089031421,0.3568960460317715,0.2341045475390463,0.9483210019698182,0.035289168974975,0.5060215573126443,0.0178768341085828,0.1102761368933195,0.99708059020522,0.0251952936905159,0.0593232614590459,0.3079957824701848,0.0659026251023136,0.0220265241198908,0.0609034227727543,0.4130334295721243,0.0421254801512997,O=C(O)C1=CCCN(CCOC(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)C1,2,2.7239026610000003,O=C(O)C1=CCCN(CCOC(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)C1
1059,0.5739659222194267,0.9349783504617571,0.0147983926839406,0.1176224111916396,0.4278033789546731,0.0237243870493498,0.1355942520663144,0.0195161920619675,0.3489248899867139,0.3767921207596117,0.0236508718397663,1.0,0.8240959557938295,0.3588809551380911,0.3173616292298329,0.8507694302625414,0.0031014011011246,0.5410467146807076,0.0225139634704836,0.052269260646247,0.8558439726425376,0.0541183417236946,0.0425186458210756,0.0887033161588275,0.0615483608011545,0.0401210081696928,0.2040281981565475,0.4879716182367954,0.0857958455474729,O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)Cl,3,1.59574046,O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)Cl
8495,0.4394277961076891,0.9361482822500296,0.008008867950672,0.2657574239866785,0.3570856179477237,0.0126340903972739,0.0111013442110193,0.0052246875684245,0.3532152214672137,0.331632974322752,0.038731355634728,1.0,0.460981492267459,0.3571279841481377,0.1594635129772204,0.9494319471019788,0.0,0.6067656455695051,0.0072663924857671,0.0,0.7121833974179239,0.0109890109890109,0.0058296445985594,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.0347353896957285,0.488312226525841,0.0,CC(C)(C)c1ccc(O)cc1,2,1.5853320969999998,CC(C)(C)c1ccc(O)cc1
3378,0.4401093023470848,0.7399399359806179,0.011662938696332,0.3146629250054719,0.3729123903357624,0.0243535917590549,0.0109660711753343,0.0124118755421647,0.352435248352887,0.3807974404988212,0.0292568759261472,1.0,0.5049266387897957,0.3572220712266803,0.1645064626618718,0.9498525039171144,0.0,0.3803519026499665,0.0105817065067078,0.0,0.853589081628943,0.0144410045370474,0.0121350782983591,0.0991158672616313,0.0239506741958061,0.0052359735152472,0.0347612887689102,0.4881968746909917,0.0,CCCc1ccc(O)c(OC)c1,2,1.80570993,CCCc1ccc(O)c(OC)c1
12392,0.5737862100329962,0.7445318776843635,0.0439636572378708,0.1179691601836808,0.5246617789400554,0.0614839660782777,0.1356642776396832,0.0822878846838186,0.3490778118947156,0.3672435372589155,0.1377107883084458,1.0,0.6353898481526394,0.3607198773159058,0.1484873610528428,0.8490452407530932,0.0409647941665805,0.5177442408234955,0.0489754135162802,0.0,0.8556575693407706,0.0367067173797515,0.0557483741041117,0.1308257685080829,0.2101600550229656,0.0275946415386124,0.2040017911961254,0.4879980791461228,0.090698299087469,CCCCCC1CNC(C(=O)NC(C(C)Cl)C2OC(SC)C(O)C(O)C2O)C1,2,2.6030682080000003,CCCCCC1CNC(C(=O)NC(C(C)Cl)C2OC(SC)C(O)C(O)C2O)C1
10107,0.4414722079329567,0.9376381559053716,0.0104119242265286,0.0234564949276363,0.3519096407906331,0.02248664393561,0.1391811550615288,0.0192942197070898,0.3504885510998409,0.3720255956471492,0.0394734512273189,0.8943904849297662,0.6049488234350446,0.3624938029145297,0.1302428764187633,0.8415861463859268,0.0065219749053461,0.521019291836953,0.0220577935022718,0.0543243301054484,0.8541546008822468,0.0,0.0258220288613725,,,0.0,0.1745771031180383,0.4881489776610319,0.0,CCCOP(C)(=O)SCCC,0,5.213632845,CCCOP(C)(=O)SCCC
1917,0.5769663643740979,0.7406435241040514,0.0241849601140165,0.2961998354081117,0.4120251302861329,0.0244962839219488,0.066069076761866,0.0112589689847476,0.3253585318040914,0.442994799101518,9.134120781371808e-05,1.0,0.7327913619161618,0.3570134554401438,0.3601797860941344,0.9486932630187118,0.0059250464290919,0.5178610664962386,0.0219428530378405,0.0439456013476431,0.8556592478696382,0.0161929921688284,0.0287310538715325,0.1444859114803577,0.0562755487149115,0.0052359735152472,0.2040105745008532,0.487952904379095,0.0718248479578654,N#CC(=Cc1ccc(Cl)cc1Cl)C(=O)O,0,3.684954819,N#CC(=Cc1ccc(Cl)cc1Cl)C(=O)O
5566,0.574038184424922,0.942339933589189,0.0299728814901324,0.0312174724983362,0.5259939703786145,0.0444082174570313,0.13591286100078,0.0449139558561164,0.3468686818194615,0.4377189382707449,0.05421990319892,1.0,0.6305748416240348,0.3572323595678828,0.2136127333060624,0.846398632703795,0.015812355888072,0.3832457921951858,0.0302041989188412,0.0572634389105794,0.8557681952745743,0.0913278778479918,0.0460666766674525,0.235602432483397,0.0456511487933967,0.0645000072531309,0.1745499626188754,0.4879311146918205,0.094574636335315,O=C1c2ccccc2S(=O)(=O)N1CCCCNCC1CCc2ccccc2O1,1,3.09205751,O=C1c2ccccc2S(=O)(=O)N1CCCCNCC1CCc2ccccc2O1
4962,0.995656526152741,0.7511878024282114,0.0485916189948336,0.2611685117300675,0.4914737688438662,0.0697452436308173,0.0076451618402307,0.0402974052119072,0.3468283074675108,0.4610075024802548,0.0669516728516835,1.0,0.7370030205307024,0.3601291343326543,0.2072579834378387,0.96458032362894,0.0534043188235304,0.4185132952819484,0.0440868518884358,0.0605793367357737,0.9951938421210308,0.0510823418707841,0.0629588466045528,0.0411011622634505,0.1624261978837105,0.0254912995888609,0.0608287905157372,0.4132594231545016,0.1625150620996328,CC(=O)O[C@@H]1[C@@H](C)O[C@@H](n2cc(F)c(N)nc2=O)[C@@H]1OC(C)=O,2,2.216540633,CC(=O)OC1C(C)OC(n2cc(F)c(N)nc2=O)C1OC(C)=O
12630,0.5751571145856278,0.9349742894776938,0.0202775193491557,0.1140732794471668,0.4648098499616743,0.0235816948864559,0.1358732470579914,0.0217729859620608,0.3490954418285019,0.4667703564993564,0.0056875572180734,1.0,0.8140026885825723,0.3571938740456765,0.3280356883824931,0.8451123240951929,0.0098124788397319,0.4350053488618418,0.0285411540741006,0.0478752165513974,0.8565249501686826,0.0220989586662641,0.0494273080305055,0.1097143541605402,0.0349164124699611,0.0241884628491329,0.2040281953565124,0.4879538381425305,0.1275617700251297,O=C(Nc1nc(-c2ccccc2)cs1)OCC(Cl)(Cl)Cl,2,2.805738052,O=C(Nc1nc(-c2ccccc2)cs1)OCC(Cl)(Cl)Cl
8195,0.5815748274699233,0.7543739239873234,0.0170787228567469,0.3251633280879875,0.3575809971143407,0.012180793724421,0.0112299776106655,0.0050394769050991,0.3473425426119895,0.4184553172413089,0.0205244918101572,1.0,0.6217239213011533,0.3569686202902533,0.2091682970870703,0.9487246804288026,0.0,0.5243270662417419,0.0154954113611465,0.0508776311414073,0.9952007623002416,0.0154168328399009,0.0179935472418235,0.0591963696329168,0.0345428495674741,0.0052359735152472,0.0349585926444579,0.4852884751080563,0.1141549373874797,Cc1cccc([N+](=O)[O-])c1C,2,1.828234903,Cc1cccc([N+](=O)[O-])c1C
4937,0.57519537387106,0.7737764810216146,0.0221382054276608,0.3037893504885756,0.502954585185239,0.0112994889368166,0.0127955550639845,6.257541731269304e-05,0.3526527581530551,0.4382653953111352,0.0199652727488814,1.0,0.5028933161090705,0.3557139868656962,0.2294510431924611,0.9426859735520582,0.0,0.5738976922371605,0.0200858461593721,0.1242029204828888,0.6143796040199514,0.0443492054833899,0.0193002005068843,0.3798346440682121,0.1590808959431657,0.0208541096091341,0.0176127923448438,0.5353083234672361,0.1513710153630235,CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21,2,2.196469118,CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21
2866,0.5742095410809267,0.710341218561989,0.0175656683623983,0.2791865029847898,0.4249563039930407,0.0118621935246749,0.0071721476638215,0.0501748887055123,0.3491632024447131,0.3510396028523295,0.0563790003980231,1.0,0.5427013813268103,0.3607888352459956,0.1241644788658438,0.9674210281208588,0.0,0.5480071772854762,0.0159372137713043,0.1409584637939233,0.8556419554615651,0.0126890169052664,0.0265371090188787,0.0862188224391334,0.0072535438822354,0.0343816572079084,0.0348051402994412,0.4880207278978821,0.2428968710161426,O=C(CN1CCNCC1)NC1CCCCC1,2,1.761765974,O=C(CN1CCNCC1)NC1CCCCC1
6856,0.441192921174546,0.9378632955272532,0.0146162829826401,0.0212426753244429,0.4451266913769178,0.0452961922260398,0.1429066523133292,0.0216241393385331,0.3513525465660667,0.4690267753421996,0.0103079165089854,0.8747472842575772,0.6570995723268998,0.357052495420219,0.2020298209608471,0.8269885886308975,0.006668792743928,0.3802662002262484,0.028311273145238,0.1138594016543095,0.8542582646241667,0.0126890169052664,0.0385121341728326,0.0991158672616313,0.0239506741958061,0.0052359735152472,0.1748346630574229,0.4881490972204882,0.0,CC=Cc1ccc(OP(=S)(OC)OC)c(OC)c1,1,3.0619121660000004,CC=Cc1ccc(OP(=S)(OC)OC)c(OC)c1
10390,0.4422690513001448,0.7078929453652124,0.0104119242265286,0.3424791457382639,0.2924617834393019,0.0235816948864559,0.0086833360661646,0.0127756549743119,0.3491342286184318,0.4114535887983501,0.0205244918101572,1.0,0.5267123638910837,0.3592636083541032,0.1428510199222161,0.9598111792819888,0.0,0.4135992668685292,0.0094466694204486,0.0265811120099755,0.8565191223754514,0.0,0.0120570896884085,0.0243960032341917,,0.0,0.0348392512222416,0.4879544252896679,0.0,C/C=C/C(=O)OCC,2,1.580331833,CC=CC(=O)OCC
10469,0.5740450723198631,0.9377608148512094,0.0092915536728755,0.248610700215761,0.4780524931291208,0.0126340903972739,0.0114449550814321,0.0295175322094996,0.3527854493260442,0.3346796523641718,0.0768121510003666,1.0,0.478868232535542,0.3568892876684351,0.1580998615961584,0.9482720163784456,0.0,0.5434059390300541,0.0084301646881341,0.0550633054280542,0.712328177028969,0.0463120890972857,0.0133546796192324,0.2116189362311437,0.0686653747585148,0.0197602405150827,0.0347354173467975,0.4883120984133772,0.0668859665921264,CC(C)=CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C,2,2.41,CC(C)=CCN1CCC2(C)c3cc(O)ccc3CC1C2C
1835,0.996187674458488,0.747756574217641,0.010206061085928,0.1184696366697063,0.397764698654709,0.032587057488373,0.1356451227311199,0.0159545077227518,0.3527635111976603,0.4490740330238231,0.017174590585553,1.0,0.7762534450596608,0.359768406514014,0.2686808004414561,0.8493950585093671,0.0118192299300899,0.5381719638354019,0.0183473716348484,0.107476242596565,0.9959988782345772,0.0063445084526332,0.037080855241806,0.0573097693186287,0.0160333704833553,0.0041887788121977,0.1745016961958877,0.4131632371019368,0.1802627231662251,FC(F)=C(F)CCSc1ncccn1,2,2.459193351,FC(F)=C(F)CCSc1ncccn1
5474,0.4395926124914997,0.9379470677117449,0.016017735901344,0.263509955201733,0.5134171214816937,0.0252681807945478,0.0120470425888866,0.0103867997195363,0.3538286476782109,0.3424774929112836,0.0569382194592989,1.0,0.4659131556591614,0.3566630626695098,0.2025375029764267,0.9471845452419526,0.0,0.5836479111231461,0.0145327849715342,0.0473785358406224,0.7123674460462373,0.0293040293040293,0.0116832759405663,0.2547807246667805,0.0474946208760884,0.0181379443109865,0.0347447025933303,0.4882607461240774,0.0,CC(C)(c1ccc(O)cc1)c1cccc(C(C)(C)c2ccc(O)cc2)c1,3,1.754691926,CC(C)(c1ccc(O)cc1)c1cccc(C(C)(C)c2ccc(O)cc2)c1
11612,0.5741410696688483,0.9375859065775302,0.0080405392030721,0.2635827526768606,0.4175129665237719,0.0118621935246749,0.0112103829452429,0.0135415472267378,0.3417668834551912,0.3530670238318061,0.0285147803335563,1.0,0.5260410593248196,0.3570874913636782,0.196098122866894,0.9492828433243002,0.0,0.4859936582176245,0.0072951276018749,0.1043252173548736,0.8546107596001336,0.0682783220242411,0.0128498888815093,0.0976575052758,0.0274166778706938,0.0348341292777908,0.0348049667681376,0.4880211802483859,0.0896101866179524,CN1C(=CC=O)C(C)(C)c2ccccc21,1,2.971338429,CN1C(=CC=O)C(C)(C)c2ccccc21
3120,0.5744597427878697,0.9388932622934444,0.0626734495932223,0.249323876752051,0.5576082486083943,0.0845791484179224,0.0113666078253029,0.0849634776733815,0.3471304394556097,0.4215882346841812,0.0362203979819495,1.0,0.6337746360530162,0.3569426072421268,0.2045343578855467,0.948523243054022,0.0638775235848311,0.4637153141511347,0.0568632028878791,0.1124340406778353,0.8563607872180532,0.0583595861482474,0.0605293153581671,0.2043095910420859,0.4095389930759165,0.0235879760600241,0.0348529948753442,0.4879709072537131,0.1092541536743186,CN(C)c1ccc(O)c2c1CC1CC3C(N(C)C)C(=O)C(C(N)=O)C(=O)C3(O)C(=O)C1C2=O,2,2.283798003,CN(C)c1ccc(O)c2c1CC1CC3C(N(C)C)C(=O)C(C(N)=O)C(=O)C3(O)C(=O)C1C2=O
5094,0.5760757399150076,0.937799156293879,0.0858647241631861,0.248555153823346,0.6531717424043629,0.1807573636589734,0.0087152174752928,0.1766560645373248,0.3489997070341449,0.4223141341846366,0.2644832032253054,1.0,0.5576257141158161,0.3599209615466222,0.1308476715162184,0.9631404020400716,0.1009974700791426,0.4161318596396854,0.0779044916578365,0.1943965993975377,0.8568041146572813,0.0347119811141444,0.1078124795366776,0.2287070711573507,0.4099544086328304,0.0130272794573251,0.0349103142066767,0.4876986480878156,0.0435494083012206,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N/OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O,2,3.003677459,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=NOCOCCOC)C(C)C(O)C1(C)O
5839,0.1416687746311302,0.7344658961695287,0.0,0.2877458460387593,0.4130110551518017,0.0,0.0115385716891825,6.257541731269304e-05,0.3524312514037904,0.2893428745844973,0.0875879453628142,1.0,0.374577300826533,0.3567836221959833,0.1312192054314442,0.9477826422973678,0.0,0.5764164323666536,0.0,0.0,0.5818112312315435,0.0103605389184842,0.0,0.1218848489708593,0.092513475837674,0.0052359735152472,0.0028538006865991,0.7850725669436396,0.0,CC(C)c1cc(C(C)C)cc(C(C)C)c1,2,1.713133236,CC(C)c1cc(C(C)C)cc(C(C)C)c1
11048,0.5957499892444946,0.7678126638473087,0.0119519388744828,0.1126059622587635,0.3947623667239862,0.0,0.1358736636575095,0.0148195340916202,0.3548302391027742,0.3869286201730347,0.0103079165089854,1.0,0.6527743873413437,0.3571655614038301,0.2935711663624097,0.8450045391863491,0.0,0.4976500928633235,0.0209874104272552,0.0,0.7345306586290706,0.0650191930212945,0.0279036261784686,0.0887033161588275,0.0512502846513989,0.0462511497417722,0.1745125504399182,0.5276571271921565,0.3041105220507251,Cc1cccc2sc3nncn3c12,1,2.879079815,Cc1cccc2sc3nncn3c12
3154,0.4414204550466121,0.7373891759175016,0.0104119242265286,0.2836915712939872,0.3906695229907323,0.0235816948864559,0.010992636218377,0.0130959591914805,0.3491708214331244,0.3478797613658801,0.0190403006249754,1.0,0.5147413736943673,0.357224434836192,0.2052037145805222,0.9498741940570008,0.0,0.3751020069539895,0.0094466694204486,0.0502281502322774,0.855657252080027,0.034062278533337,0.0121033241284424,0.1433686130812277,0.0391923478606474,0.0305966574575232,0.0348069260620734,0.48800953070052,0.0,COc1ccc(C(=O)C2CC2)cc1,1,2.54707287,COc1ccc(C(=O)C2CC2)cc1
11406,0.5815809126641571,0.745957570351684,0.0310338684455353,0.3338065138623871,0.3731696460369978,0.0239002950862021,0.010701339970477,0.0122266648788392,0.3473368089184489,0.4535984243397086,9.134120781371808e-05,1.0,0.7020561006895641,0.3574098611392041,0.2190072029526151,0.9509005923813416,0.0048868076169572,0.3758023379377276,0.0281568218961584,0.0,0.9952009478855742,0.01366484520812,0.0301555223262503,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.0349594972120666,0.4852873965043047,0.196794482553577,COc1ccc(N)c([N+](=O)[O-])c1,3,1.22565861,COc1ccc(N)c([N+](=O)[O-])c1
1923,0.5815807653949274,0.7407589279665274,0.0254953581820701,0.2272987041150151,0.4351901711913384,0.0239002950862021,0.2091794121971691,0.0237223792760927,0.3473278264593046,0.428390748156807,0.0199652727488814,1.0,0.6891052613927111,0.3572392166378091,0.20342635700254,0.9500144385740278,0.0048868076169572,0.3798227720753075,0.0231317684668019,0.1579977998102442,0.995201111444268,0.011912857576339,0.0369287636944892,0.1153367875311612,0.0239506741958061,0.0052359735152472,0.5908965427454727,0.4852873567442931,0.1474016060246805,CCOc1ccc([N+](=O)[O-])cc1CNCCBr,0,4.083726158999999,CCOc1ccc([N+](=O)[O-])cc1CNCCBr
1920,0.4428166965125586,0.9378665717504088,0.0177200657178487,0.030739922428053,0.4722254782665905,0.0448711045117825,0.209179616287559,0.0134201716986649,0.3515662900161086,0.5705375011350862,0.0205244918101572,0.8266240908377185,0.7918992854058816,0.3571031689799788,0.285599125514163,0.8698213183133184,0.007764696462892,0.4728842265146032,0.0196009410750525,0.0463115495032625,0.8551127517526594,0.0154168328399009,0.0560822807445869,0.1070568847784113,0.0701041921780055,0.0052359735152472,0.5908965436434716,0.4881069378314684,0.0,CCOP(=O)(OCC)OC(=C(Cl)Br)c1ccc(Cl)cc1Cl,0,4.356381585,CCOP(=O)(OCC)OC(=C(Cl)Br)c1ccc(Cl)cc1Cl
54,0.574077473801341,0.935642558409236,0.022545972802312,0.0270380815519368,0.414616565513355,0.0328512176329117,0.6409655443417666,0.0604164724445147,0.352708648775449,0.5151281078057639,0.0184844089348884,1.0,0.643556916256577,0.3627014521237041,0.1497974555803748,0.4909027147422072,0.00873915549145,0.4883017029596402,0.0204558107792604,0.1123366091873598,0.8539504752175063,0.0,0.0415499501746459,,,0.0,0.1399243089012475,0.4882797919987671,0.1645205883254792,NCCC[Si]12OCCN(CCO1)CCO2,3,1.602725898,NCCC[Si]12OCCN(CCO1)CCO2
10123,0.5763370262715657,0.7626171259042267,0.0150953106751915,0.2274504638747806,0.3883838410269093,0.0118621935246749,0.2092538163820149,0.0350163986904277,0.3490497274730019,0.4060629732812831,9.134120781371808e-05,1.0,0.8241030344127108,0.3620959479014226,0.3367195809191206,0.971765858158088,0.0,0.5075939635464194,0.0136958747148937,0.0616637058756298,0.8556654340104838,0.038974512974951,0.0435889966100375,,0.0456588129002588,0.0347806855668152,0.5909140097107597,0.4880204540238155,0.2940910986358231,CN(C)C(=O)n1c(Br)nc(Br)c1Br,1,3.876039928,CN(C)C(=O)n1c(Br)nc(Br)c1Br
7732,0.4422896584332727,0.7373288368067054,0.0184207921772006,0.2810084011767371,0.4567631450401598,0.0362157852837298,0.0114424751790785,0.0246165652660999,0.3473618082087818,0.4332966041775061,0.0088237253238037,1.0,0.5207276617885366,0.3569843878735259,0.2198611227648452,0.9487631600344868,0.0059250464290919,0.5091177420535078,0.0167130619062157,0.0258894014028364,0.8556713005537848,0.0103605389184842,0.0178966355253141,0.2031252097845942,0.0359936997481002,0.0139625960406593,0.0348408967269907,0.4879370098349634,0.0,O=C(O)COCC(c1ccccc1)c1ccccc1,2,2.408750301,O=C(O)COCC(c1ccccc1)c1ccccc1
5127,0.5749400692248001,0.9389178764888602,0.0364932005780003,0.2569008512634368,0.590643413388554,0.0363584774466237,0.012241082030642,0.0272441054610422,0.3489249390289359,0.3829385252883046,0.0083561779174827,1.0,0.559735484286642,0.3567999778419388,0.2668783515804826,0.9478892333495148,0.0231816071872899,0.5330244121138814,0.0331100375352453,0.1303791519701886,0.8558304879678861,0.1411651548327758,0.0381802305613466,0.6407247940338903,0.4126901670679685,0.1033651399088288,0.0348173308320444,0.4879716182367969,0.0976628591547719,O=C1NC(=O)C2C3C(C(O)(c4ccccc4)c4ccccn4)=CC(/C3=C(\c3ccccc3)c3ccccn3)C12,0,5.12913081,O=C1NC(=O)C2C3C(C(O)(c4ccccc4)c4ccccn4)=CC(C3=C(c3ccccc3)c3ccccn3)C12
2565,0.1370723948520742,0.7296136902160071,0.0,0.2773206333205577,0.3275957184952852,0.0,0.0104331295609653,6.257541731269304e-05,0.3526669155928138,0.2658051530520948,0.0292568759261472,1.0,0.3839263861580276,0.3581629373178745,0.1624618733913121,0.954528880956223,0.0,0.6087944751094856,0.0,0.0,0.5758566227496437,0.0567377275546024,0.0,0.1267497714227827,0.0274166778706938,0.0606084218575845,0.002580394966248,0.7872807040487186,0.0,C/C=C1\CC2C=CC1C2,2,1.6769999999999998,CC=C1CC2C=CC1C2
4824,0.5740447648589997,0.7373834351677349,0.0085908272135236,0.2887084386658256,0.4916912140711361,0.023439002723562,0.0660274922286322,0.0449002043134802,0.3548172840077844,0.3268195978141576,0.0090982735100735,1.0,0.5742647909357326,0.357037559728426,0.2054963180499332,0.9489569398273282,0.0,0.4961127847906585,0.0077944002442484,0.1078679590396907,0.8534706667734727,0.0230804575396381,0.0266794291601456,0.2176321487596186,0.0391923478606474,0.0229618407032249,0.2040017872908828,0.4881905673657362,0.0599576381650573,Clc1ccc(C(OCCN2CCOCC2)c2ccccc2)cc1,2,2.669674312,Clc1ccc(C(OCCN2CCOCC2)c2ccccc2)cc1
6896,0.6024121364559367,0.9413976710723272,0.0809160909756725,0.0320218279538015,0.5721852516494542,0.0768151076857966,0.1359582437960884,0.0465628391172746,0.3449565952528626,0.4668510689632828,0.0145387629168595,1.0,0.853947217921,0.3559390555996168,0.3321711048495913,0.8461032772237845,0.0411566869249235,0.5371509793677989,0.0794346365905784,0.0235634225427433,0.85534597205625,0.048629875528053,0.1064300715645161,0.2261488072903628,0.2244389856027243,0.0178762248216,0.204010601352827,0.4878236837962036,0.2124136388522585,O=S(=O)(O)c1cc(Nc2nc(Cl)nc(Cl)n2)c2c(O)c(N=Nc3ccccc3)c(S(=O)(=O)O)cc2c1,3,1.884186207,O=S(=O)(O)c1cc(Nc2nc(Cl)nc(Cl)n2)c2c(O)c(N=Nc3ccccc3)c(S(=O)(=O)O)cc2c1
7924,0.595642888787842,0.9378604746932132,0.0227162057839624,0.0157230793706312,0.453687667083391,0.0333129604983542,0.1437062286100263,0.0237285340287586,0.3515791224274084,0.3803450888504704,0.0589209570341935,0.8956742052247829,0.7192551640736782,0.3609667585111857,0.1764880843717757,0.8235004907646738,0.0056513233957859,0.413751238658395,0.0447477595589159,0.0280895348853616,0.8557734334083043,0.0145902112202397,0.0531708018670762,0.043242673400332,0.017271424783737,0.0062831682182966,0.174916155307255,0.4879946563379848,0.1335621144570261,CCOP(=S)(OCC)SCc1nnc(CC(C)C)o1,1,3.776,CCOP(=S)(OCC)SCc1nnc(CC(C)C)o1
10958,0.5740449619895285,0.7108271675705281,0.0455828500168253,0.3259754815248321,0.3826088113813076,0.0734888517658465,0.0039411619513931,0.0584529905937568,0.3468285359298806,0.4219498815570555,9.134120781371808e-05,1.0,0.6829831089276884,0.3636618182404206,0.1912933475961296,0.98108630659544,0.0372638320420576,0.5746605440659798,0.0413570158581921,0.0,0.8560078832628248,0.0,0.040941202756022,0.055852904727113,0.0108803158233531,0.0,0.0348743151134603,0.487863693859882,0.1034858724163744,O=C(O)CN(CC(=O)O)CC(=O)O,2,2.116996454,O=C(O)CN(CC(=O)O)CC(=O)O
2522,0.5884579693776468,0.7420693035340769,0.0559551851778538,0.2610404084081534,0.4725367509773628,0.0733461596029526,0.0097630554689877,0.0635567822207591,0.3488852905120756,0.4457232758372246,0.0361190704168532,1.0,0.7058278266352611,0.3582593659595667,0.2269663850539025,0.9551297969876974,0.0360232643105141,0.4224872034170746,0.050767766383506,0.0785581194665064,0.8566099517509747,0.0446722219868114,0.0558011355783692,0.0963131789255634,0.1011429851049294,0.0214824911881551,0.034851992264588,0.4879045476704972,0.1783861193978007,O=C(N/N=C/C(O)C1OC(=O)C(O)C1O)c1ccncc1,3,1.662,O=C(NN=CC(O)C1OC(=O)C(O)C1O)c1ccncc1
7176,0.5815806559008865,0.7404335274959875,0.029850155387082,0.2909008114747386,0.4123007457285031,0.0248148841216949,0.0660244443353338,0.022761592918266,0.3473333405401804,0.4284060204397276,0.0097486974477096,1.0,0.7325056905265561,0.3572365909391796,0.2210809542271364,0.949993982767974,0.0048868076169572,0.5244350469560821,0.0270828469316283,0.1604035390936951,0.9952009644963086,0.01366484520812,0.0362092527179583,0.1035684390217323,0.0239506741958061,0.0052359735152472,0.2040017833845536,0.4852873668920506,0.1666170218033136,O=[N+]([O-])c1ccc(O)c(CNCCCl)c1,0,3.965015333,O=[N+]([O-])c1ccc(O)c(CNCCCl)c1
6929,0.4427760449631064,0.94098361470281,0.0215245749124091,0.0309093515269367,0.3729213191785103,0.0334606129678493,0.1359829981890064,0.0200579760947294,0.3457623335513076,0.3926608510830325,0.0073150520623366,1.0,0.7517342062394115,0.3574550324067742,0.2771126258976275,0.8447499705888136,0.0097643157379881,0.5186625708471324,0.0225391066970779,0.0273674705566632,0.8550186609898388,0.0149541498338411,0.0299124037640006,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.2040017855233866,0.4879754579831137,0.0,CS(=O)(=O)c1ccc(O)c(Cl)c1,2,2.616265405,CS(=O)(=O)c1ccc(O)c(Cl)c1
4186,0.9956568742162236,0.7632524393385626,0.0343078841623943,0.2666705317892384,0.5807475969470869,0.0814647449925983,0.0114118865184452,0.0563147133431192,0.3488888590446241,0.4563359674007382,0.0683543150706465,1.0,0.6134803464634939,0.3571082925070661,0.2032626136212467,0.9493124850615954,0.0235981494225823,0.412417795019019,0.0311273145238052,0.1574019866724561,0.9951939241533152,0.0563948339208744,0.0580847863943751,0.3169872804650779,0.2873554118085541,0.022246480830905,0.0608288100224574,0.4132593407291612,0.0679044732781399,CC1=NC(C)=C(C(=O)OC(C)C)C(c2cccc3c2OCO3)C1C(=O)OCCN(C)Cc1ccc(F)cc1,1,3.913639206,CC1=NC(C)=C(C(=O)OC(C)C)C(c2cccc3c2OCO3)C1C(=O)OCCN(C)Cc1ccc(F)cc1
650,0.4422692876916831,0.7078574689314856,0.0104119242265286,0.2844131588444244,0.3502365945512978,0.0235816948864559,0.0069285378196913,0.0127756549743119,0.3491049219942574,0.3895147690687723,0.0591645062370716,1.0,0.4742502448818179,0.3609949280123582,0.1082736177748097,0.9683646364527452,0.0,0.4102729464384455,0.0094466694204486,0.0280895348853616,0.8565173620293461,0.0,0.0122959638165098,0.045374046967281,0.0036267719411177,0.0,0.0348392628947331,0.4879543817828418,0.0,CCCC(=O)OCCC(C)C,3,1.40336952,CCCC(=O)OCCC(C)C
6572,0.9956564639709982,0.7400999835444075,0.0228230962608127,0.2928823116919657,0.4968093499663072,0.0578830501061423,0.0660274309461633,0.0239842926097164,0.3252464831949357,0.4479588008858505,0.0193148488112453,1.0,0.7072972122417673,0.3565896047617803,0.2755324049742255,0.9468226878571212,0.017757845123953,0.3947719758601546,0.0207072430452039,0.0271096853185327,0.9951936309675248,0.0265535310873126,0.0443186947238245,0.1825754143494035,0.0731219213435424,0.0101017490821426,0.2040017879956873,0.413259503781189,0.0527547727947934,C#CCOC(=O)C(C)Oc1ccc(Oc2ncc(Cl)cc2F)cc1,2,2.19437684,C#CCOC(=O)C(C)Oc1ccc(Oc2ncc(Cl)cc2F)cc1
7009,0.5747748376680877,0.7305844039542597,0.030578594192284,0.3507876124181343,0.4466612236432404,0.0235816948864559,0.0107255158387913,0.0181966705395549,0.3490440542134384,0.3952662213150208,9.134120781371808e-05,1.0,0.6362358100740548,0.3574338563691667,0.2297791235351496,0.9509732582434006,0.0,0.4119928848396592,0.0277437546021084,0.109361353967683,0.8556652804327272,0.021916218546247,0.0314143082071667,0.1578961679714544,0.0427692057931648,0.010729178520388,0.0348068886174309,0.488009936057493,0.1961780521608849,CNC(=O)c1cc(Oc2ccc(N)cc2)ccn1,2,1.84201337,CNC(=O)c1cc(Oc2ccc(N)cc2)ccn1
7429,0.9956564694232986,0.7551888933646467,0.0085908272135236,0.2849289537561507,0.5180514540182225,0.0343013552196864,0.0116535345269542,0.0135454555167536,0.3548271472115977,0.4554396180404767,0.0184810815636996,1.0,0.5761002612544123,0.3568854279501954,0.2520150138178353,0.948257391672238,0.0,0.4198308224392975,0.0077944002442484,0.0778514016840998,0.9951933787360742,0.0561024726174093,0.02718369990911,0.393054250752316,0.1538044638847264,0.0319913459176496,0.0608287861071121,0.4132595485205278,0.055427084871549,Fc1ccccc1C1c2cc3c(cc2CCN1c1ccccc1)OCO3,2,2.540816062,Fc1ccccc1C1c2cc3c(cc2CCN1c1ccccc1)OCO3
7423,0.5878195980047571,0.7093903244426548,0.0190502583186523,0.2699744781152307,0.3811680465237812,0.0,0.1359036291300545,0.0236307400351137,0.3417955748889788,0.3272156850026739,0.0192231771562905,1.0,0.6556413198491814,0.359496928410241,0.178620143280037,0.8452341382168663,0.0,0.6343535260885554,0.0403369192363642,0.0572634389105794,0.5951413819511862,0.0,0.0371535916601938,0.0147768266198831,0.0140064392381388,0.0,0.174521047310716,0.5304558101066936,0.3709735141364515,C=CC(C)NC(=S)NNC(=S)NC,2,2.339155185,C=CC(C)NC(=S)NNC(=S)NC
13277,0.5760723781957797,0.7125233466400974,0.0291969358063302,0.0572523550350801,0.3855195680402088,0.0350948868520415,0.1357161324439573,0.0404938725656108,0.3490293412301253,0.4819670788860369,9.134120781371808e-05,1.0,0.7888191816951637,0.3637744245751425,0.2186592966315478,0.8485498517187277,0.0171410544490017,0.2615468194906419,0.0355776656310051,0.0559991900119529,0.9948840122469066,0.0125062767852494,0.0446743017420874,0.0258710025613917,0.0048356959214902,0.0632231606257995,0.1745145354329551,0.4876703239551634,0.1854528178180826,CNC(=O)O/N=C1\C[S+]([O-])CCS1,0,4.257,CNC(=O)ON=C1C[S+]([O-])CCS1
8360,0.5740484476642707,0.9377094055490274,0.0301154021259328,0.2430064697879656,0.5981195561196359,0.0597974801701858,0.0660654496150711,0.0552624645734691,0.348866951318568,0.4584876852671501,0.1133175503044632,1.0,0.5725377608507324,0.356942973138825,0.1920032518920738,0.9485300606596015,0.0059250464290919,0.415440624112384,0.0273235035290314,0.1853703485751057,0.8568750692408759,0.0876719853967247,0.0497198315788111,0.4625446633550502,0.1425272164218986,0.0796630136562831,0.2040105936008704,0.487861773905976,0.0326843979048184,CC12CCC3c4ccc(O)cc4CCC3C1CCC2OC(=O)COC(=O)CCCc1ccc(N(CCCl)CCCl)cc1,2,2.956237458,CC12CCC3c4ccc(O)cc4CCC3C1CCC2OC(=O)COC(=O)CCCc1ccc(N(CCCl)CCCl)cc1
6045,0.573598979953384,0.707827727686124,0.004762564579663,0.1183500016685814,0.2469459154093756,0.0,0.1360066703649295,0.0168616086830524,0.3491645362813333,0.2893832371862842,9.134120781371808e-05,1.0,0.6975044420971118,0.3640307307648071,0.257243991225855,0.8434907656730982,0.0,0.6303870234771927,0.0249348970025681,0.0537990565294276,0.5840585905807799,0.0,0.0186789336618117,0.0129087470659252,,0.0408103746997196,0.1745255326872522,0.5356920256286091,0.2027994536165859,S=C1NCCS1,1,2.599206005,S=C1NCCS1
2637,0.5959018696856846,0.9378658973625752,0.0247748371899681,0.0157230235316454,0.4636731762262123,0.0341039619379535,0.1437062412616251,0.0296309808952041,0.3490238289781838,0.4873535901661156,0.029998971518738,0.8833171512410991,0.7530500381173024,0.359168309843801,0.1957541502072812,0.8235004895840196,0.0056513233957859,0.3863949946908356,0.0466155421059247,0.0559991900119529,0.8557652583618852,0.0166750357136659,0.0590415326834879,0.0384743168816912,0.0345428495674741,0.0031415841091483,0.174916156584595,0.4879953351838401,0.1283790450202457,CCCSP(=S)(OCC)Oc1cnn(C)c(=O)c1OC,0,4.353,CCCSP(=S)(OCC)Oc1cnn(C)c(=O)c1OC
4924,0.5751628288942194,0.7411652018826639,0.0201666699657554,0.1126878095269554,0.4037764178815367,0.0,0.1358733799610754,0.0178244075977798,0.3526664944534544,0.3303092735723236,0.057121095990614,1.0,0.579735377473771,0.359969273427829,0.1618870481272191,0.8450711764774684,0.0,0.569014136912174,0.0284405811677232,0.0477679202121956,0.7166979574674367,0.0365651943486784,0.0260250759174038,0.097962376104984,0.0406773778846502,0.0407851464259016,0.1745125496425375,0.5353727462251472,0.2592684686503487,CCCN[C@@H]1CCc2nc(N)sc2C1,2,2.586188815,CCCNC1CCc2nc(N)sc2C1
10988,0.4423121023283398,0.7079212067556191,0.0264296601278726,0.2836370581310901,0.4484354151783214,0.0488498756810038,0.0071524593215144,0.0359490857248238,0.3491088743493446,0.390815947054406,0.1140596458970541,1.0,0.4875861816068114,0.3609894276606351,0.1107539795027465,0.9683385610017716,0.0060587090966886,0.4137406330415802,0.0239794543919828,0.0280895348853616,0.8565186107240289,0.0,0.0237539274479827,0.0637486628094685,0.0048356959214902,0.0,0.0348428507993694,0.4879328731940481,0.0,CCCCCCCCCCCC(=O)OCC(O)CO,3,1.438342262,CCCCCCCCCCCC(=O)OCC(O)CO
13064,0.440425715480589,0.9365518041061874,0.019671806647004,0.2520611455514672,0.3683369440967028,0.0369876821563288,0.0082370445223726,0.0301028899243961,0.3417631768770838,0.3294572447989239,0.0392804520072678,1.0,0.5048191033865701,0.3596989753473378,0.1143505040082547,0.9620180957463816,0.011618231437381,0.4986078149148737,0.0178480989924749,0.0236892679203112,0.85323998797259,0.0,0.0177138351269014,0.0172651988994606,,0.0,0.0347775072333205,0.4881760352565166,0.0,C=CCOCC(C)(CC)C(O)O,2,1.548300943,C=CCOCC(C)(CC)C(O)O
4385,0.4428151471883956,0.9378598104856484,0.0177200657178487,0.030740697255921,0.4201859202869304,0.0448711045117825,0.1357305174209745,0.0247997969039722,0.3515648591323834,0.5700509278092399,0.018242276453929,0.8294511893837792,0.7891324937986891,0.3607258308618449,0.2577286557134162,0.86982199881267,0.0131019164132151,0.4680232810094263,0.0196009410750525,0.0257235867297421,0.8550534290942027,0.0,0.055583433341246,0.0362119424203455,0.0024178479607451,0.0,0.2040305103126412,0.4881070464693111,0.0,CCOP(=O)(OC=C(Cl)Cl)OCC(Cl)CCl,1,3.701524812,CCOP(=O)(OC=C(Cl)Cl)OCC(Cl)CCl
403,0.5737013606257702,0.7539733733772305,0.0151744888061917,0.1139766037987974,0.4036351070872951,0.0235816948864559,0.1358737431459441,0.0133465268276579,0.3490402369808749,0.463781267554927,9.134120781371808e-05,1.0,0.682678713634645,0.3567865023752358,0.2639813632551928,0.8449758434921574,0.006048062309157,0.4626234578179602,0.0239112084912267,0.0749562834332917,0.8566163131823032,0.0305583032697751,0.0253613225513176,0.1101840611413963,0.0456588129002588,0.0291686140705632,0.1745125491364816,0.4879540043421051,0.0826417645440221,CNC(=O)Oc1cccc2sccc12,1,3.471404881,CNC(=O)Oc1cccc2sccc12
10393,0.4426026967882728,0.9584104134371398,0.0251786456580692,0.2405376478725307,0.4146581246625023,0.0480779788084048,0.009187223998986,0.024480438374811,0.3472400787127027,0.4040531696801545,0.0496900265284907,1.0,0.5355493326061087,0.3593915886566781,0.1472220739019691,0.9604429657013416,0.0166747294814978,0.4057568767741786,0.0228444173057236,0.0,0.8565772495519333,0.0567055292054315,0.0231807469882502,0.0379734386122595,0.0190096627068851,0.062831682182967,0.0348578015990276,0.4878611817626846,0.0,COC(=O)C1CCC(C)(C(=O)O)C1(C)C,2,1.795649007,COC(=O)C1CCC(C)(C(=O)O)C1(C)C
8217,0.6045529564612842,0.9418086156109216,0.0767315267523109,0.0320191852318655,0.590657722427872,0.0962715259327841,0.1359997857231201,0.0545548494814439,0.3449566412958694,0.4642997617356088,0.0217624737713825,1.0,0.787254270601004,0.3559206056470116,0.3195650164979079,0.846100982566692,0.0398476935827575,0.5183364494463416,0.0786480127871265,0.0690996457593082,0.85566102500917,0.0748673133726548,0.0994908463016849,0.3925161112648834,0.1648209054836805,0.0279192460477005,0.2040018015260137,0.4878236837961953,0.1015974424144754,O=S(=O)(O)c1cc(Cl)ccc1C=Cc1ccc(-n2nc3ccc4c(S(=O)(=O)O)cccc4c3n2)cc1S(=O)(=O)O,3,1.793787452,O=S(=O)(O)c1cc(Cl)ccc1C=Cc1ccc(-n2nc3ccc4c(S(=O)(=O)O)cccc4c3n2)cc1S(=O)(=O)O
12112,0.178114130753177,0.9354325118482916,0.0,0.2173976269323917,0.3650174588305584,0.0,0.2091794738333861,0.0044339036386327,0.3555681161654785,0.2477340819335158,0.0633190382637558,1.0,0.4554610625132194,0.3593318331872883,0.1693832920195131,0.9599261708463476,0.0,0.672698977248888,0.0,0.0189175804812408,0.5709417728789515,0.0611968582500257,0.0059417907988952,0.1341516346814289,0.0217606316467063,0.0532859597722255,0.5908965420266935,0.7891403349055828,0.0,BrC12CC3CC(CC(C3)C1)C2,3,1.404620592,BrC12CC3CC(CC(C3)C1)C2
12226,0.5911790881074819,0.7042760176328833,0.0129337476988855,0.2908117590184527,0.2677615743295913,0.0,0.0660242784640366,0.0248104001937274,0.341809996090824,0.2572260127800952,9.134120781371808e-05,1.0,0.7486528021960762,0.3640287287572327,0.1659901154286622,0.9828850875739178,0.0,0.5610915565477993,0.0117347030405344,0.0565554396675571,0.858599754105603,0.0,0.0240239290396679,,,0.0,0.2040017801894069,0.4858770190063519,0.3435795384933742,CN(CCCl)N=O,0,3.745908353,CN(CCCl)N=O
8302,0.5742294483673389,0.9380096222729812,0.0012826857222035,0.2599826636652654,0.4696547505392967,0.0,0.012057106226343,0.0258805895575799,0.3530543891644803,0.3154575803905795,0.0175561094397937,1.0,0.443956439682137,0.3568672424321352,0.1988082435888252,0.9481918193292168,0.0,0.5308422482779629,0.001163772202367,0.0236892679203112,0.7117736995840868,0.0502616898842612,0.0066413895435514,0.1937677176947559,0.0239506741958061,0.0344464442751075,0.0175201199523658,0.5355400067379226,0.0625059130304988,CN(C)CCC1(c2ccccc2)C=Cc2ccccc21,1,2.835128659,CN(C)CCC1(c2ccccc2)C=Cc2ccccc21
6171,0.4427478278451315,0.7082352836822788,0.0317860606900374,0.3029947597719994,0.523881416328887,0.082321893858255,0.0069728627974504,0.0655615233753679,0.3488704699683627,0.3943087419897492,0.1152692888959659,1.0,0.5071129774666314,0.3612512861166123,0.120748617428837,0.9695772737136596,0.0,0.4124977557241351,0.0288392809037193,0.0561790697707233,0.8569226180771898,0.0,0.0448103320676841,0.0731168284507122,0.001036220554605,0.0,0.0348691732322302,0.4878635257631742,0.0,CCCCCCC(=O)OCCOCCOCCOCCOC(=O)CCCCCC,3,1.621725708,CCCCCCC(=O)OCCOCCOCCOCCOC(=O)CCCCCC
6764,0.5760725702115794,0.7291578328538839,0.0237217680476652,0.1184431571128615,0.3993994833628368,0.0355504021401366,0.1356451966040506,0.0371098249748406,0.3490251942898467,0.4818548290549562,0.0287893285198262,1.0,0.7034897919970383,0.361806930568234,0.1731002885716553,0.8493788703367352,0.006048062309157,0.5039413984665382,0.0306100824338643,0.0559991900119529,0.8568556115905477,0.0103605389184842,0.0386003180802079,0.0413969558035082,0.0190096627068851,0.0157079205457417,0.1745016958053779,0.4876695451591473,0.1725443801155695,CCC1OCCSC1=NOC(=O)NC,0,4.060256365,CCC1OCCSC1=NOC(=O)NC
7681,0.5742309291953467,0.9390801367824188,0.0116946099487321,0.2500855789907801,0.5129817614177778,0.0235816948864559,0.0116039477560049,0.0375768894484511,0.3472669565466092,0.3924159200123674,0.0756025080014548,1.0,0.4980604671991513,0.3568914125263678,0.1681618110877639,0.9483077802633464,0.0053748415262029,0.4131371395176235,0.0106104416228156,0.0567212543406513,0.856548492842026,0.0089724899003046,0.0187980826933419,0.2313551537633574,0.0510179336975878,0.0139625960406593,0.0348393736317505,0.4879540845520169,0.0477562384261783,CC[C@H](OC(C)=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1,0,4.085998792,CCC(OC(C)=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1
5661,0.5735155217261332,0.9398523036288998,0.0262871394920722,0.0329762006663747,0.3560832140225183,0.0320905086442613,0.135864857552023,0.0192819137098544,0.3458077865150811,0.4665844652803257,0.0563790003980231,1.0,0.6765658696798525,0.3607897035097261,0.1466278656374844,0.8476079836607441,0.0102277656039278,0.5841180291285691,0.0268601497817926,0.0264315859727644,0.8550242664770416,0.0063445084526332,0.0303248889350798,0.0392661070671372,,0.0222143542724669,0.1745521665396101,0.4879634520217965,0.1119498677272822,O=S(=O)(O)NC1CCCCC1,3,1.253393931,O=S(=O)(O)NC1CCCCC1
2742,0.5767506762062153,0.7396007235889646,0.0279657158692769,0.2928123068332208,0.3990859982998707,0.0128832962891735,0.0660854343539145,0.0178416466858226,0.3524176605767474,0.3408013533281598,9.134120781371808e-05,1.0,0.7583177140675015,0.357446046705791,0.2553255002985055,0.950766635972476,0.0,0.6080766677500368,0.0253731075232125,0.024880933399369,0.7288425269837814,0.0161929921688284,0.0358768122567514,0.0979162162929936,0.0305022958324329,0.0052359735152472,0.2040106015694537,0.4877000687140854,0.2494886504222544,N/C(CNc1ccc(Cl)c(Cl)c1)=N\O,1,2.980209356,NC(CNc1ccc(Cl)c(Cl)c1)=NO
5401,0.4424189675103813,0.7483516899648909,0.0324867871493893,0.3134661831125338,0.4812448294598501,0.0715169815319668,0.0109957550574483,0.0371415592072037,0.3472266103408657,0.4108112654841356,0.0496900265284907,1.0,0.554392055248224,0.3572021784298261,0.1753171608136287,0.9496933445089496,0.0059250464290919,0.3796505472162563,0.029475045347605,0.0546284171973279,0.8559158477131601,0.0131803204529878,0.0368690283362818,0.1839512002378338,0.0822515098093409,0.0045344860777466,0.0348523634005916,0.487903839796505,0.0,CCOc1cc(OCC)c(C(=O)CCC(=O)O)cc1OCC,2,2.102680068,CCOc1cc(OCC)c(C(=O)CCC(=O)O)cc1OCC
10438,0.4401805922741075,0.7538699139509681,0.0109622122369801,0.0392788571791802,0.5376249087294727,0.030156590431539,0.2093238906552593,0.0303748384379333,0.6254160919795949,,9.134120781371808e-05,1.0,0.5744737547990747,0.3574484903894425,0.3098732439082466,0.7567015060080405,0.0297635382536501,,0.0099459420628221,0.0,0.8541864287268387,0.0658375823890271,0.0364530842779507,0.3957255023442801,0.1260941839583674,0.0499946729911868,0.5475460193940005,0.4881904007306843,0.0,c1ccc2c(c1)Oc1ccccc1[As]2O[As]1c2ccccc2Oc2ccccc21,0,4.099,c1ccc2c(c1)Oc1ccccc1[As]2O[As]1c2ccccc2Oc2ccccc21
9489,0.5959218794234695,0.7772926845432379,0.039648449098359,0.3095960963528388,0.4999479201905744,0.0235816948864559,0.0093646633269059,0.0396542859376582,0.3488383275596535,0.4906211160528677,0.0682626434156917,1.0,0.6534295439099532,0.3585043789740869,0.1720282047038516,0.9564707537852056,0.0172136678618496,0.4260309811739022,0.0359727734774878,0.0880952918483943,0.8566870243956969,0.0537690558579971,0.0593926463679564,0.0981763905095171,0.0988467927540311,0.0133162271736801,0.0348511123069604,0.487896317204423,0.278175419126074,CCCCn1c(=O)n(CCC)c(=O)c2c(NC)n(C(=O)OC)nc21,2,2.151542377,CCCCn1c(=O)n(CCC)c(=O)c2c(NC)n(C(=O)OC)nc21
553,0.5958557190514833,0.9378578041169584,0.021120766444308,0.0157237523297716,0.411305640295429,0.0223844605761725,0.1437061183387656,0.0243238970784138,0.3490479287189667,0.4147321377278704,0.0087630526522408,0.8940586632055235,0.8355893697760494,0.3592232246389648,0.2387153284448703,0.8235012258733939,0.0056513233957859,0.4920590009882334,0.043300228084984,0.1158558419614012,0.8557070921943043,0.0125062767852494,0.0518938968833008,0.0277427029091172,,0.0041887788121977,0.1749161513462356,0.4879999757155663,0.175600872852221,COP(=S)(OC)SCn1ncccc1=O,0,4.881277028,COP(=S)(OC)SCn1ncccc1=O
11429,0.5735996205502658,0.7152941819903027,0.004762564579663,0.3410396914869398,0.3394070854642911,0.0,0.0109585755337596,0.006678571760182,0.3526676193017711,0.3009236459470432,0.0205244918101572,1.0,0.4643473538548384,0.3572087774804335,0.1566176318341345,0.9498998445743044,0.0,0.5899976746241729,0.0043210430847147,0.0535126528546587,0.5865616890522818,0.0125062767852494,0.0064954914841645,0.0732731466857112,0.0072535438822354,0.0060459814369954,0.0174595209921853,0.5356919613093079,0.1222655660045581,CCNc1cccc(C)c1,2,2.367580819,CCNc1cccc(C)c1
11818,0.5762227942198141,0.9409868446148912,0.1005166373047764,0.032613050622522,0.5371274079008916,0.1158615817556966,0.1359099680636201,0.0832101992323312,0.3453981592882741,0.489889623052138,0.0179218625024238,1.0,0.8250948655018776,0.3607738026122004,0.2553852127513726,0.8451070100356933,0.064706853606965,0.4316390637437869,0.1043515741455791,0.0235364677219564,0.8569494049630362,0.1066138441930701,0.1113949096431664,0.0889763193122639,0.1343313618777575,0.0982120475730818,0.1745542024457077,0.487704000621464,0.2443368240745009,NC(=O)OCC1C(NC(=O)C(=NOCC(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O,3,1.668767853,NC(=O)OCC1C(NC(=O)C(=NOCC(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O
5348,0.4422890855085175,0.7457209658243664,0.0184207921772006,0.3109218486949808,0.3993936626529147,0.0362157852837298,0.0109218463752587,0.0179377671254238,0.3491428554281994,0.43058775934431,0.0292568759261472,1.0,0.5357348881478681,0.3572517166043668,0.1834415996734432,0.949994491521435,0.0059250464290919,0.4148428481693554,0.0167130619062157,0.0,0.8565241891462848,0.0115556796277628,0.018321103592972,0.0982817702748234,0.0345428495674741,0.0060459814369954,0.0348408945390933,0.4879420157869972,0.0,CCCCOC(=O)c1ccccc1O,2,2.057867389,CCCCOC(=O)c1ccccc1O
6940,0.6024015757395007,0.739176212993835,0.0268453453156238,0.2950122125631414,0.4461001630418676,0.0118621935246749,0.0108235154211375,0.0120163777275456,0.3490976907824128,0.3490322651219702,0.0294397524574623,1.0,0.5881114212945635,0.3574229197431368,0.21566305767413,0.9510031456322712,0.0,0.5213078585548414,0.0243566027908981,0.024880933399369,0.8556472621380548,0.0306118044100921,0.0252417315248534,0.1446600090173806,0.063250444399495,0.0112819549522427,0.0348050658047447,0.4880210249911829,0.2031216255653327,CC1=CC(N=Nc2ccc(N)cc2)C=C(C)C1=O,2,1.838478479,CC1=CC(N=Nc2ccc(N)cc2)C=C(C)C1=O
4318,0.9965230631364068,0.9411374506018784,0.0222728082503612,0.0297508767416747,0.4252243952940764,0.0651330814207295,0.1360859578597452,0.0207974177622318,0.3456841217550438,0.4803644205937497,0.0164287167012539,1.0,0.9550523502051532,0.3582656497103227,0.3121075652262651,0.8460506897095216,0.0313319991596277,0.3941467513023301,0.0232179738151254,0.0738425434162067,0.9966173882456912,0.0102113322352919,0.0538221144740295,0.0379734386122595,0.0345428495674741,0.0040557676451471,0.2040283835185746,0.4131884250941818,0.0788907388255076,COc1nccc(C(F)(F)F)c1S(=O)(=O)Cl,2,1.9449288,COc1nccc(C(F)(F)F)c1S(=O)(=O)Cl
10367,0.5746187171590844,0.9367457025665444,0.0356103644173479,0.1159543559754191,0.5232927407383,0.0482206709712987,0.1356454839933483,0.0612791942458884,0.3471981427329599,0.4278342085330958,0.0909937255202116,1.0,0.6600085503846569,0.357245169522415,0.2089088697515675,0.8493475347886471,0.0342488782989709,0.5152873327798637,0.0413965266428404,0.0207670701090875,0.8560113401123544,0.1935390713927648,0.0516672182519964,0.1038713239578815,0.1392017962204495,0.1685450867047574,0.1745017021910109,0.4879009085681917,0.1506641361904545,CC1(C)S[C@@H]2C(N3C(=O)[C@@H](c4ccccc4)NC3(C)C)C(=O)N2[C@H]1C(=O)O,3,1.590481816,CC1(C)SC2C(N3C(=O)C(c4ccccc4)NC3(C)C)C(=O)N2C1C(=O)O
5843,0.5743650350737755,0.7292359019834905,0.1257507076545457,0.0948850803172264,0.5830000756645947,0.1454339097864951,0.1390725795128568,0.1180274341857869,0.346828096794942,0.4315359741808018,0.0736503026313575,1.0,0.7429231533136486,0.3615696311028546,0.191781496106393,0.8350375889633469,0.0841343501806168,0.5494305414996594,0.1322677394443346,0.1065137439189993,0.8568920810912988,0.0,0.1198102573288876,0.2235130547604487,0.1436894155722761,0.0,0.1753677810380189,0.487863693496152,0.1788752183070809,NC(CCC(=O)NC(CSSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O,3,1.912144086,NC(CCC(=O)NC(CSSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O
6501,0.573966094241156,0.9363392359043946,0.0147983926839406,0.117633451659246,0.4480324046469143,0.0237243870493498,0.135594150870512,0.0249518097480891,0.3489248899867139,0.3776507708729951,0.0315852317847099,1.0,0.8173718815817789,0.3588809551380932,0.3222345027383125,0.8507585163258126,0.0084386210514478,0.5406157796178437,0.0225139634704836,0.052269260646247,0.8558441734658974,0.0541183417236946,0.0484260613447361,0.0903520027670059,0.0647239838136754,0.0401210081696928,0.2040326158530341,0.4879716182367963,0.0765689173384141,O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)C(Cl)Cl,2,2.144967541,O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)C(Cl)Cl
723,0.5737739461428262,0.9414159126481918,0.0660899859458817,0.0320193088204862,0.5915313380896103,0.0879054043378725,0.1359583375460321,0.0379784305836407,0.3449566423935234,0.4611403765510987,0.034971913519203,1.0,0.681610007411358,0.3565868588347485,0.2788028939828815,0.8461018832157489,0.0412853178634509,0.531520683597556,0.0659830103626012,0.048677497658882,0.8561172187863437,0.0622866572107436,0.0739195613970913,0.4746451613120279,0.3446110401191399,0.0244532791035466,0.1745610910176006,0.4878236837961157,0.0655183249935104,Cc1ccc(Nc2ccc(Nc3ccc(C)cc3S(=O)(=O)O)c3c2C(=O)c2ccccc2C3=O)c(S(=O)(=O)O)c1,3,1.929249331,Cc1ccc(Nc2ccc(Nc3ccc(C)cc3S(=O)(=O)O)c3c2C(=O)c2ccccc2C3=O)c(S(=O)(=O)O)c1
4809,0.5741409161168318,0.9363590144468176,0.0790712405233674,0.2517927557774528,0.5546837133984468,0.0847802766389458,0.0074791964981927,0.1162455627718413,0.3524338081404495,0.3702658908799431,0.1653866933704531,1.0,0.605101982047859,0.3607121501264998,0.1253379314774358,0.9669677370164554,0.0602722710365961,0.5161735172294728,0.0717408092527073,0.0792947579182934,0.854402841176085,0.0499384049830032,0.0750690726177326,0.1446839579495844,0.2536229465835163,0.0244693367263691,0.0348201363519359,0.4881013906740221,0.171988568509509,CNC(C)C1CCC(N)C(OC2C(N)CC(N)C(OC3OCC(C)(O)C(NC)C3O)C2O)O1,3,1.859523111,CNC(C)C1CCC(N)C(OC2C(N)CC(N)C(OC3OCC(C)(O)C(NC)C3O)C2O)O1
5785,0.5766555792028594,0.7555059800930116,0.0451473702963241,0.2879673820309835,0.5204038078147145,0.0479352866455109,0.0112934429942028,0.0732346409146267,0.3490972354487074,0.4097162924997775,0.0287893285198262,1.0,0.6419136396326757,0.3568686700685543,0.1828243656395196,0.9483044271180416,0.0060587090966886,0.3763017969072914,0.0409619080117095,0.1646291826758684,0.8556838806375414,0.0362504774206635,0.0587365104560057,0.1849268043121472,0.1025505261610143,0.0181379443109865,0.0348120468321711,0.4879991177821074,0.2412343016953623,COc1cc2nc(N3CCN(C(=O)CC(C)O)CC3)nc(N)c2cc1OC,3,1.6994665530000002,COc1cc2nc(N3CCN(C(=O)CC(C)O)CC3)nc(N)c2cc1OC
3283,0.4540102611444709,0.9349724608535224,0.0140659949721886,0.2704827092204756,0.4063734450384223,0.0360469313991514,0.0069836597402325,0.0117588753081838,0.3490819146613991,0.4187403030116662,0.1060693573736549,1.0,0.4827784193909291,0.3610922203355007,0.109831793732103,0.9687332095716412,0.0055595223406923,0.5316179480743959,0.0127619834413893,0.0280895348853616,0.8675532870756582,0.0,0.0187625385271168,0.0258710025613917,,0.0,0.0356035023963874,0.4829858212266495,0.0,CCCCCCCC(=O)OOC(C)(C)C,3,1.335098682,CCCCCCCC(=O)OOC(C)(C)C
8224,0.5959022405279242,0.9378661130998917,0.0284289079356281,0.0212421599968988,0.4723328894669818,0.0452961922260398,0.1429066696974302,0.0304943053860259,0.3490239952497382,0.4892681828464064,0.0394734512273189,0.8635027939318594,0.7200731420261565,0.3591683098434904,0.1775792390930496,0.8269888140601828,0.0121868409716472,0.3864463062610408,0.0408433756577647,0.0824839802612221,0.8557944525340784,0.0166750357136659,0.0592615788651618,0.0444882369219986,0.0345428495674741,0.0031415841091483,0.1748346651203715,0.4879891572851845,0.1222846542752483,CCCOP(=S)(OCCC)Oc1cnn(C)c(=O)c1OC,0,4.111818083999999,CCCOP(=S)(OCCC)Oc1cnn(C)c(=O)c1OC
8073,0.3467420304547277,0.983233720718088,0.0,0.2205472968256206,0.4518089399368632,0.0,0.0665248642685114,0.0230585996658158,0.3490580191419784,0.3877112448975247,0.0540917410587812,1.0,0.6143820555231136,0.3582772456349749,0.3771712651187212,0.954902482755395,0.0279545825022093,0.6364153073607808,0.0,0.0236892679203112,0.6032648814351559,0.2207217639383221,0.0459950257150911,,,0.1279665604070776,0.204066716954775,0.7874082517126428,0.0,C=C1C(C)(C)C2(Cl)C(Cl)(Cl)C(Cl)(Cl)C1(Cl)C2(Cl)Cl,0,4.012624242,C=C1C(C)(C)C2(Cl)C(Cl)(Cl)C(Cl)(Cl)C1(Cl)C2(Cl)Cl
7779,0.4422707363251459,0.7114534380891533,0.0104119242265286,0.3162307934520662,0.4541575830673602,0.0235816948864559,0.0113317012131853,0.0127756549743119,0.3491601793635678,0.4138941963003084,0.0095658209163945,1.0,0.4903103553252962,0.3570778072792817,0.2278050185388861,0.9492158813857302,0.0,0.4144857471602086,0.0094466694204486,0.0546706468953372,0.8565206221620731,0.0126890169052664,0.0125014544365589,0.1502884383855581,0.009937452469845,0.0139625960406593,0.0348393049513858,0.4879542678992941,0.0,O=C(/C=C/c1ccccc1)OCCc1ccccc1,2,1.703,O=C(C=Cc1ccccc1)OCCc1ccccc1
9891,0.576986305127756,0.7732289947836779,0.0389516815455571,0.2888952411211918,0.5505941277871776,0.0590255832975868,0.0660276490656237,0.0363973310783158,0.3253554297939782,0.4481892431489269,0.029998971518738,1.0,0.6447585817646633,0.3566179635386888,0.253527776987392,0.9469723630909144,0.0175394403258936,0.3751313588074386,0.0353406009231155,0.1228740587673751,0.8566900837310287,0.0658383946580312,0.0494726744430424,0.3506125650509284,0.2205380293297859,0.0317340189861134,0.2040017909977801,0.4878993543909903,0.0779238331970482,CCOC(=O)C(C#N)C(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12,1,3.742182715,CCOC(=O)C(C#N)C(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
9090,0.4426044937207716,0.7082440286875715,0.0208238484530572,0.2986132416509822,0.5629503334669481,0.0471633897729119,0.0077525032359604,0.0254887345313112,0.3488704354452242,0.393954248964899,0.2668609642332601,1.0,0.4416989822583745,0.3609689926371609,0.1075968776271522,0.9682514838418363,0.0,0.4094963292315799,0.0188933388408972,0.0561790697707233,0.8568341852832392,0.0,0.0249071536991095,0.0994302528834579,0.0029014175528941,0.0,0.0348579229618018,0.4878635274696379,0.0,CCCCCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCCCCCCC,3,1.70824487,CCCCCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCCCCCCC
10311,0.4414583893469155,0.9354184022868308,0.0109622122369801,0.2170727627278859,0.3533619471592325,0.035158504085343,0.6409257560602917,0.0361102880205451,0.3524258177424199,0.3306381885077123,0.0389991085034507,1.0,0.55652641869327,0.3637438932971411,0.1284367396427194,0.4916854268997216,0.0055549513224082,0.5136028350137168,0.0099459420628221,0.0867105110487778,0.8552962020785688,0.0,0.0249609590710869,,,0.0,0.1399038412502154,0.4881618569667941,0.0,CCOC([SiH3])(OCC)OCC,2,1.948613714,CCOC([SiH3])(OCC)OCC
5832,0.5747350783468284,0.7470863730161847,0.0258160296126209,0.1126684514064784,0.4378182181079125,0.0235816948864559,0.1358735190286653,0.0182594723373617,0.347335380890624,0.3886354227947989,0.0103079165089854,1.0,0.6831856935232908,0.3572572911878758,0.2453449096945294,0.845040455007864,0.0058633814946676,0.3750971489189935,0.0335662075034571,0.024338748829441,0.8556589610623652,0.0386727687771769,0.0311707029145157,0.1086790814303701,0.0812578129010178,0.0358496651746949,0.1745125509879623,0.4880089968572351,0.1374718556602889,COc1ccc(-c2nc(C)c(C(N)=O)s2)cc1,3,1.491898976,COc1ccc(-c2nc(C)c(C(N)=O)s2)cc1
11388,0.4394263856355516,0.9349721415037064,0.008008867950672,0.2658584151585717,0.37094766956177,0.0126340903972739,0.0109555292537191,0.0108867060429725,0.353410691054982,0.2839543701227434,0.0477382879369879,1.0,0.4530366483505027,0.3572456784261149,0.1525320036737609,0.9500423303314576,0.0055595223406923,0.6010545744837036,0.0072663924857671,0.0,0.7121584686809317,0.0063445084526332,0.0055792534868763,0.0573864152797742,,0.0069812980203296,0.0347353751517803,0.4883122609554569,0.0,CC(C)(O)CCc1ccccc1,2,1.873077409,CC(C)(O)CCc1ccccc1
485,0.5737883501687489,0.7829375086578519,0.0365565430828005,0.2980154374088714,0.5458467845342819,0.0474487740986997,0.014289616486243,0.0239484938913783,0.3488520695799912,0.414596719086321,9.134120781371808e-05,1.0,0.5808098562297673,0.3544750165087341,0.3513224363044685,0.9364879418362664,0.0234535259786705,0.5240012175834621,0.033167507767461,0.1444818404032508,0.8561866820103574,0.0899204844501544,0.0371932245020701,0.4842758554485868,0.5343957064045685,0.0283405379859164,0.0348345633782468,0.4879701360108094,0.0840753065682171,O=c1[nH]c(=O)c2ccc3c4ccc5c(=O)[nH]c(=O)c6ccc(c7ccc1c2c73)c4c65,3,1.591458634,O=C1NC(=O)c2ccc3c4ccc5c6c(ccc(c7ccc1c2c73)c64)C(=O)NC5=O
9697,0.5742296578365578,0.7477780191406965,0.0049367564678635,0.2655062395291446,0.4642764424731032,0.011719501361781,0.0660274276761211,0.032559387698256,0.35242363927856,0.3419043426061087,0.0584224106444807,1.0,0.5194583906189759,0.3571891651253941,0.1451374199671932,0.9496041257693272,0.0,0.3799890744508913,0.0044790862233077,0.1008326703613887,0.8536009377671172,0.01366484520812,0.0192132001556169,0.1716292259539608,0.0737783374074686,0.0052359735152472,0.2040017860620632,0.4882402880820823,0.0625946571783811,CCCOc1ccc(Cl)cc1C(CN(C)C)C(C)CC,2,2.725063904,CCCOc1ccc(Cl)cc1C(CN(C)C)C(C)CC
8998,0.5746127397101828,0.7267344439782958,0.0128031037827352,0.3610173362587753,0.3714005694636541,0.0118621935246749,0.0106777354083859,0.0253613566513157,0.3490552861064437,0.3910079639580054,9.134120781371808e-05,1.0,0.5924837651085177,0.3574515821030799,0.1819833419318994,0.9510932397173594,0.0,0.5115220084846033,0.0116161706865896,0.0865446392749989,0.8556553382289841,0.0063445084526332,0.0189845780842622,0.0521474068576111,0.0072535438822354,0.0069812980203296,0.0348052119376422,0.4880205053988856,0.2072044377528666,CN(C)C(=O)Nc1ccccc1,3,1.4151585219999998,CN(C)C(=O)Nc1ccccc1
5403,0.5732474324531538,0.773774628481742,0.0103010748431283,0.3054173965198837,0.443093605688769,0.0,0.0137500237234844,6.257541731269304e-05,0.3548291439182505,0.363877682637127,9.134120781371808e-05,1.0,0.4530366483505027,0.3548236361125171,0.280958203882394,0.9382053117149676,0.0,0.531881097241376,0.0093460965140712,0.0484443559421124,0.6144814143098557,0.0509831165315063,0.0059531652037963,0.3061947759838915,0.1548092105636334,0.0188394317484871,0.0174252969002873,0.5357764901066362,0.0659160475281224,Nc1ccc2ccc3cccc4ccc1c2c34,2,2.307617986,Nc1ccc2ccc3cccc4ccc1c2c34
9841,0.5741765032940254,0.9412035720734914,0.0297986896019319,0.0315781082903374,0.4439979257055727,0.0326887160952503,0.1359127237918784,0.0212847602401737,0.3467999050843534,0.4350294383432442,0.0277482026646801,1.0,0.7445657425722753,0.3574705826387455,0.2141725353383025,0.8463993098970007,0.0159353717681372,0.5549193180089822,0.0300461557802481,0.0506045201291112,0.855726116723371,0.0109890109890109,0.0436111468094017,0.0894605958042114,0.0191754998287492,0.0060459814369954,0.2040017878676526,0.4879330032446985,0.1363948222645513,CC(C)CNC(=O)NS(=O)(=O)c1ccc(Cl)cc1,2,2.4221598980000003,CC(C)CNC(=O)NS(=O)(=O)c1ccc(Cl)cc1
11731,0.4413917312122288,0.5294984254701515,0.0067578534808685,0.3383618277336544,0.2904098105702824,0.0118621935246749,0.009692442669104,0.0064171610508044,0.3417751354431518,0.3413993543176916,0.0197823962175663,1.0,0.4803464095786558,0.3583820636767221,0.1582974839272957,0.955571451436895,0.0,0.5397476804938839,0.0061313553995079,0.0,0.8546100413208976,0.0,0.0056613356235497,,,0.0,0.0348049454254264,0.488021278564729,0.0,CCC=CC=CC=O,2,1.981310317,CCC=CC=CC=O
788,0.4422706238117595,0.7115100297843497,0.0104119242265286,0.3312561706268842,0.4449293372533052,0.0235816948864559,0.0113141051647525,0.0060968568336358,0.349160383217331,0.4144122189968134,0.0098403691026644,1.0,0.4955915634770945,0.3570778091066151,0.2402771053258195,0.949215882946994,0.0,0.4193992190263447,0.0094466694204486,0.0265811120099755,0.8565207326363772,0.0126890169052664,0.0125292103698239,0.148110841664428,0.011514283189158,0.0139625960406593,0.0348393005535037,0.4879542818776665,0.0,O=C(C=Cc1ccccc1)OCc1ccccc1,2,1.736915335,O=C(C=Cc1ccccc1)OCc1ccccc1
8062,0.4422697716043784,0.7281555423564517,0.0104119242265286,0.1180043067359112,0.3800699411840353,0.0235816948864559,0.1356450547146984,0.0244066022740205,0.3470572341175764,0.4119620198360457,0.0394734512273189,1.0,0.5443258606811947,0.3588628985199331,0.1438556055396099,0.849396019472675,0.0,0.4152590672890629,0.0185341498895493,0.0495483156015883,0.8565233852219222,0.0,0.0188567254920904,0.0275610008482421,0.0145070877644708,0.0,0.1745016936996861,0.4879543553056966,0.0,C=C(C)C(=O)OCCSCCCC,3,1.5817608,C=C(C)C(=O)OCCSCCCC
5906,0.4394213064318157,0.4998472771394976,0.008008867950672,0.3110497866768859,0.2013510263114029,0.0126340903972739,0.0059118699909166,0.0119034857091006,0.3524658694710767,0.2271300758096479,0.0292568759261472,1.0,0.4516183269953444,0.3619076226997135,0.0762336693388365,0.972806194681178,0.0,0.6976545357923896,0.0072663924857671,0.0289035036829259,0.7110136089405651,0.0,0.0055860703502872,,,0.0,0.0347352913200939,0.4883123227771619,0.0,CCCCO,2,1.477256035,CCCCO
3114,0.9969806644980734,0.9365237005757004,0.038920010293157,0.2748690213456795,0.5250242577481966,0.0895357024255883,0.0660274348640189,0.0100163783928855,0.3468509031753887,0.4998258200520059,0.0183186704856483,1.0,0.8698673196485852,0.3571956551566031,0.3314558695134533,0.9498908265732734,0.0606452928618008,0.5245798222532179,0.0353118658070077,0.0265388823119662,0.997232637377382,0.024737240685898,0.0828455446011077,0.1591639573113291,0.1084841805237515,0.0097704595929938,0.2040017903889209,0.4130334295721191,0.1370153041630041,O=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2cc(C(F)(F)F)ccc2Cl)c(C(F)(F)F)c1,1,3.659997071,O=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2cc(C(F)(F)F)ccc2Cl)c(C(F)(F)F)c1
11294,0.1370723948520742,0.7296136902160071,0.0,0.2773206333205577,0.3275957184952852,0.0,0.0104331295609653,6.257541731269304e-05,0.3526669155928138,0.2658051530520948,0.0292568759261472,1.0,0.3839263861580276,0.3581629373178745,0.1624618733913121,0.954528880956223,0.0,0.6087944751094856,0.0,0.0,0.5758566227496437,0.0567377275546024,0.0,0.1267497714227827,0.0274166778706938,0.0606084218575845,0.002580394966248,0.7872807040487186,0.0,CC=C1CC2C=CC1C2,2,1.622989214,CC=C1CC2C=CC1C2
2198,0.5741333056332152,0.9363792038998894,0.049094400126685,0.115379587496743,0.507193078355603,0.0727169548932475,0.1358802773622788,0.0617978418729623,0.3468508766309431,0.4376683732052606,0.0620216568005238,1.0,0.7370373380433699,0.3586585709829307,0.2479397222776101,0.8450691471445239,0.051490827283814,0.5215688297006171,0.0637739983118118,0.0207670701090875,0.8561873294062989,0.1382393032207962,0.0621372312114669,0.0807997882543429,0.1719108080460279,0.1505811749279006,0.1745175780560689,0.4878636935887307,0.1068175055386105,CC1(C)SC2C(NC(=O)C(C(=O)O)c3ccsc3)C(=O)N2C1C(=O)O,3,1.380702937,CC1(C)SC2C(NC(=O)C(C(=O)O)c3ccsc3)C(=O)N2C1C(=O)O
1145,0.5750372463269537,0.9411781980428972,0.0035748926146598,0.0192160369498487,0.3687553791526345,0.0,0.1429119744468807,0.0539223150490387,0.3517708628890783,0.3118086171911366,9.134120781371808e-05,0.9419778358156278,0.6905468051315112,0.3641207697554599,0.1828597939104899,0.8270957223150744,0.0064418617943214,0.5500612032455625,0.0182934932921463,0.1717903167317382,0.7126999647313227,0.1766762759514565,0.0331859071209657,,,0.5015476561579337,0.1748345920418464,0.5356135503454005,0.3435750043762575,S=P(N1CC1)(N1CC1)N1CC1,0,3.915248383,S=P(N1CC1)(N1CC1)N1CC1
2270,0.5911432800965544,0.725464302387917,0.0129337476988855,0.284076652951015,0.3209322736647308,0.0,0.0065474315634695,0.0178496130084136,0.3418414813856972,0.2460672993499596,0.0476466162820331,1.0,0.5884086857234758,0.3613279759057449,0.1267500255122289,0.9701369353892488,0.0,0.5621965848514574,0.0117347030405344,0.0550633054280542,0.8586000303387243,0.0125062767852494,0.0190851211300963,0.0277427029091172,,0.0140495912501776,0.0349000358505678,0.4858770213386308,0.2792265906696416,C[C@@H]1CCCCN1N=O,2,2.329652076,CC1CCCCN1N=O
6061,0.3445556884889613,0.7098695985555943,0.0,0.2981482040320549,0.273497521298272,0.0,0.066027151099731,6.257541731269304e-05,0.3548210810227134,0.3016587722244802,9.134120781371808e-05,1.0,0.5163339811206057,0.3574732660676221,0.2798432249914015,0.9510050540964292,0.0,0.6222507079427912,0.0,0.0219728006738215,0.5751404255702008,0.0089724899003046,0.0057991501845229,0.0392661070671372,,0.0069812980203296,0.20400178102704,0.7861314039241287,0.0,Clc1ccccc1,2,1.756693602,Clc1ccccc1
9528,0.4400246109422967,0.9596457660072892,0.0129693778578356,0.2312671173685159,0.4307743656477882,0.0243535917590549,0.0664717381351487,0.031441863347527,0.3526696995672239,0.4032960214624032,0.0383604987135684,1.0,0.7107149718834174,0.3589650703162935,0.4597549617555275,0.9577117550258696,0.0257425819270953,0.5406925471971411,0.0117670300461557,0.0243809785274503,0.85376386431628,0.2681093689067022,0.0523079182160727,,0.0398866469927158,0.2149407837491068,0.2040583302396356,0.4882166181161256,0.0,OC1C(Cl)(Cl)C(=C(Cl)Cl)C2(OC2Cl)C1(Cl)Cl,1,3.0878642000000003,OC1C(Cl)(Cl)C(=C(Cl)Cl)C2(OC2Cl)C1(Cl)Cl
1219,0.6090270983790849,0.7613412736658586,0.0595973792038638,0.1172351627620067,0.5459237332437635,0.0608547613685726,0.1356845227151771,0.0769154189810395,0.347222745689874,0.4425167480987552,0.0335519196783734,1.0,0.7625380526382916,0.3572466130871914,0.2576965535003588,0.8493114314484541,0.0350415914101944,0.5287366363243157,0.0722472656741078,0.0811665270860909,0.8560118545351294,0.1033737490912122,0.0840024343768794,0.17965773314354,0.1855828143076438,0.09370951305926,0.1745105942746076,0.4878994256681026,0.2499231306622272,Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(O)c3ccccc3)C2SC1,3,1.6650805169999998,Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(O)c3ccccc3)C2SC1
1498,0.5757030969672623,0.935418486818845,0.00365407074566,0.2611913150030613,0.3220543262995644,0.0234642423857228,0.0660243422065631,0.0377386743761101,0.3526805820017898,0.3908920290853155,0.0095658209163945,1.0,0.6109517391934752,0.3626932888035056,0.129278460050942,0.9767070484846146,0.0,0.590591588353578,0.0033153140209407,0.0280895348853616,0.8535952226346225,0.0132649096833686,0.0196800677988976,,,0.0268150976819752,0.2040017809097481,0.4877356158686449,0.1557011760117359,C[N+]1(CCCl)CCCO1,0,4.7007873380000005,C[N+]1(CCCl)CCCO1
3176,0.5740452139775927,0.7516893646174658,0.0221065341752607,0.3024990281991536,0.5191272599303074,0.0471633897729119,0.0115370342478929,0.0506102732226189,0.3488704658851382,0.4234551851773021,0.0285147803335563,1.0,0.5561893966565256,0.3569023573082303,0.2009748446152625,0.9482871587425618,0.0059250464290919,0.3813959576283302,0.0200571110432642,0.0773092171141717,0.8566053633971853,0.0242137948171418,0.0320495445903963,0.2436565453462564,0.0885017711728458,0.0292991277027942,0.0348478262124057,0.4879064073751272,0.0510297430922501,COC(=O)c1ccccc1C(=O)c1ccc(OCCN2CCCCC2)cc1,2,2.008889841,COC(=O)c1ccccc1C(=O)c1ccc(OCCN2CCCCC2)cc1
10454,0.4426024820655634,0.710289079263934,0.0208238484530572,0.3276701841713146,0.3512568996112948,0.0471633897729119,0.0051798908959109,0.0254887345313112,0.3489071412869302,0.4418781603367464,0.029998971518738,1.0,0.5653938957419178,0.3625313133914852,0.149425523764826,0.9751548314214314,0.0118500928581839,0.4102218952442352,0.0188933388408972,0.0,0.8568344677078834,0.0,0.0242469663038497,0.0387262411977756,0.0072535438822354,0.0,0.0348577489950478,0.4878636630406761,0.0,CCOC(=O)CC(=O)OCC,3,1.008,CCOC(=O)CC(=O)OCC
13134,0.4425652545103247,0.7300132602169915,0.0295334428630812,0.3480052105789796,0.3152030065407961,0.0489925678438977,0.0093263174914515,0.0224553625521826,0.3468300981593057,0.4345939945542645,0.0103079165089854,1.0,0.610085807459044,0.3586709893041804,0.2101652512104135,0.9568422496994587,0.0118500928581839,0.584069756366979,0.02679549577055,0.0509620905374258,0.8558345111288005,0.0,0.0223586652638308,0.0307370380080616,0.0239506741958061,0.0,0.0348562951792243,0.4878636888187085,0.0,C/C(=C\C(=O)O)C(=O)O,2,1.994,CC(=CC(=O)O)C(=O)O
3806,0.5956511028017955,0.9412048232511616,0.0321384033729883,0.0315769061085259,0.474232664945832,0.0325460239323564,0.1359400114932435,0.026067550764533,0.3468425171848853,0.42925980401202,0.037222682373261,1.0,0.7211067147827331,0.3574604492061311,0.2196595020072602,0.8451235751315495,0.0099489743934044,0.3751108647500184,0.0423124584687774,0.0280895348853616,0.8550567652694182,0.021916218546247,0.0522739000650307,0.0976674294523721,0.0333590028960697,0.0221350400461806,0.1745520980640258,0.4879704525685591,0.1808152122210971,COc1ccc(S(=O)(=O)Nc2nnc(CC(C)C)s2)cc1,2,2.787578537,COc1ccc(S(=O)(=O)Nc2nnc(CC(C)C)s2)cc1
12577,0.5751447743888052,0.7543370435284317,0.0206061085928066,0.2965364904253976,0.3617688768985178,0.0109284999221816,0.0660272069090583,0.0051008047451051,0.3544999953886275,0.4098430784810194,9.134120781371808e-05,1.0,0.7486505402277234,0.3573877505958711,0.3051647576196523,0.9506000001023496,0.0,0.4122964930255949,0.0186957849176559,0.0,0.8557379003880334,0.0413273724860053,0.0251795458441819,0.0676609755660857,0.0512502846513989,0.0134553354363232,0.2040017827038628,0.4880124284980491,0.215182270508455,Nc1nc2c(Cl)cccc2o1,1,2.527843774,Nc1nc2c(Cl)cccc2o1
13311,0.5743307736630017,0.7404954466766582,0.0140857895049387,0.3115796777372796,0.5203885653453075,0.0118621935246749,0.0115222644229238,0.044067282195707,0.3491445341179773,0.3429711572240971,0.0292568759261472,1.0,0.5310159610983187,0.3568956026856026,0.1949737082308121,0.9483653984151154,0.0,0.4757558257982943,0.0127799428889567,0.2210099989605484,0.8556429841315634,0.0480956428310744,0.0275249451242444,0.2560798778416961,0.0403096046467456,0.0289664506554546,0.0348051694593039,0.4880206477341057,0.1508531635631214,Cc1cccc(N2CCN(C/C=C/c3ccc4c(c3)CCC(=O)N4)CC2)c1,2,2.859,Cc1cccc(N2CCN(CC=Cc3ccc4c(c3)CCC(=O)N4)CC2)c1
1386,0.5742336965189694,0.7497400155764029,0.044030958649221,0.2542415387134092,0.6372914372838673,0.117480397943598,0.0107339188003789,0.1208944951703989,0.3488856411576692,0.3964456425085524,0.2257616398321722,1.0,0.5312336485089224,0.3584218354804104,0.1479634372691363,0.9557168166127455,0.0123020990078667,0.4118734733053961,0.0399489951689085,0.1715213002747908,0.8568417826193848,0.1019257575048323,0.0715591244138815,0.569452049338745,0.5053167093761928,0.0836049446104992,0.03487920571492,0.4878930494996024,0.0242242906370723,CCC1CCCC(OC2CCC(N(C)C)C(C)O2)C(C)C(=O)C2=CC3C(C=CC4CC(OC5OC(C)C(OC)C(OC)C5OC)CC43)C2CC(=O)O1,2,2.2918527980000003,CCC1CCCC(OC2CCC(N(C)C)C(C)O2)C(C)C(=O)C2=CC3C(C=CC4CC(OC5OC(C)C(OC)C(OC)C5OC)CC43)C2CC(=O)O1
339,0.5748169805201797,0.7388199220810173,0.012007363566183,0.3405274804666957,0.4655303343095068,0.0,0.0113941584368016,0.0343339770450128,0.3491136423847057,0.3293912712593218,9.134120781371808e-05,1.0,0.5054395057909389,0.356992065103947,0.1872981837505494,0.948892673488459,0.0,0.4634444729133133,0.0108942008943804,0.2217667762088799,0.7129301068015835,0.0169186892070219,0.0193469592495995,0.2016879282172615,0.0484772516451202,0.012091962873991,0.0175701015370899,0.535408083815455,0.182085291689336,CN(C)c1ccc(C(=N)c2ccc(N(C)C)cc2)cc1,2,1.950001167,CN(C)c1ccc(C(=N)c2ccc(N(C)C)cc2)cc1
3540,0.4399116248967365,0.7055447620354305,0.00365407074566,0.2752906151533421,0.4296790385234458,0.011719501361781,0.0074794398305968,0.0134201716986649,0.3524254231295928,0.2478800518610577,0.1167534800811477,1.0,0.3997682948068288,0.3607657094858667,0.0893177329666687,0.967218619090916,0.0,0.4936122778489826,0.0033153140209407,0.0578070073658518,0.8532395814926734,0.0,0.0066683490968668,0.0964423771640257,0.0036267719411177,0.0,0.0347525584480732,0.4882403861555052,0.0,CCCCC(CC)COCC(CC)CCCC,3,1.384573387,CCCCC(CC)COCC(CC)CCCC
6015,0.9956564212043816,0.959856411658202,0.0375423108137532,0.2342289471468794,0.5299890227776962,0.072489010737296,0.0108364426298999,0.0514829928919251,0.3488583940888972,0.3690150389682124,0.0942755021861531,1.0,0.5597494692284236,0.3575771928918074,0.1765621993112794,0.9515928011918,0.0520409618477865,0.5323926314568195,0.0340618882563172,0.0732679372434588,0.9951925229924016,0.110804599925244,0.03507933892514,0.2258407484488249,0.0848822163607526,0.0747678556158967,0.0608287888358955,0.4132594853456529,0.0,CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO,2,2.116681891,CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO
1861,0.5735297294988186,0.9378618040683412,0.0323442665135889,0.0240876955461097,0.396158589040042,0.0579305323467409,0.1391547844335288,0.0322581860494868,0.348511022998176,0.5019813623144893,0.0103079165089854,0.8491250145854911,0.780451576222813,0.3636332307770691,0.19205213936393,0.8417361208978068,0.0184600113886405,0.4192199861879492,0.041956861406943,0.0311036371654511,0.8567302425931979,0.0,0.0497430425572954,0.0105399478433887,0.0145070877644708,0.0,0.1745780055050569,0.4878964870148318,0.0875299078750399,CCOC(=O)C(=O)NP(=O)(OC)SC,2,2.68254858,CCOC(=O)C(=O)NP(=O)(OC)SC
12343,0.4426021099350017,0.9380401785147108,0.0208238484530572,0.2559530456235763,0.5219641636085021,0.0471633897729119,0.0123182195041822,0.0254887345313112,0.3488700695002958,0.3946926401500356,0.0664126991678798,1.0,0.5097228464509171,0.3567017356070495,0.198952717121904,0.9473821344923372,0.0,0.4090908990021972,0.0188933388408972,0.0798683376910345,0.8568342723925819,0.0670674032115696,0.0244052814676719,0.3220842716433431,0.0756218706328965,0.0374189809840446,0.0348578413253047,0.4878635261403093,0.0,CCOC(=O)CCC1(CCC(=O)OCC)c2ccccc2-c2ccccc21,3,1.773737858,CCOC(=O)CCC1(CCC(=O)OCC)c2ccccc2-c2ccccc21
7369,0.5773466475896141,0.7754448533567567,0.0270393317365743,0.2928084991473739,0.538668821388248,0.0,0.0660860613984911,0.0569844700389418,0.3488938033298255,0.4716147928653049,0.0192231771562905,1.0,0.6839400058830855,0.3574456346039384,0.219483968451347,0.9507658591338816,0.0,0.468324842421379,0.0245326053770585,0.2297032365514474,0.8559178602494972,0.0690746868285454,0.0667032014195714,0.1942310665200348,0.060105550429546,0.0310741023259677,0.2040106141231981,0.4879707581743101,0.27074218351126,Cn1cnc2c1c(=O)n(CCCN1CCN(c3ccc(Cl)c(Cl)c3)CC1)c(=O)n2C,2,2.1104531000000004,Cn1cnc2c1c(=O)n(CCCN1CCN(c3ccc(Cl)c(Cl)c3)CC1)c(=O)n2C
6625,0.9965235369570482,0.9361830960269942,0.0151744888061917,0.2749698335839178,0.4896074318001101,0.056168752374829,0.0112454438852561,0.0122044633434411,0.3490835154919718,0.46729640452818,0.0386450887513343,1.0,0.6583532863107185,0.3570665943872416,0.2302047781569962,0.9491476510763762,0.0230382900173263,0.3808383556290629,0.0137677125051633,0.0514198157113353,0.9966179783330438,0.0182532148832433,0.0361418566290503,0.1801969694137401,0.0689095448289181,0.012091962873991,0.0608763408555063,0.4131883579497153,0.0553956248572796,CC(C)Oc1cccc(NC(=O)c2ccccc2C(F)(F)F)c1,3,1.509624511,CC(C)Oc1cccc(NC(=O)c2ccccc2C(F)(F)F)c1
6883,0.6089624202311936,0.7641277426294367,0.0545299788198499,0.3134457469774412,0.5408253829986439,0.0126340903972739,0.0119443742420258,0.0458685039052206,0.3490856753446495,0.4366222189118103,0.0193148488112453,1.0,0.6577614684797162,0.3565303345922176,0.2682675643684625,0.9465556669290142,0.0055180482277191,0.5027454267807925,0.0494746861586537,0.0767670325442437,0.8556897745735145,0.0586886574306397,0.0662557786228578,0.3238808884817622,0.135836931736086,0.0231976174669111,0.0348067353375375,0.4880111494761938,0.3418702468861535,O=c1nc2nc[nH]n2c(CO)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,1,3.125374983,O=c1nc2nc[nH]n2c(CO)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
13279,0.5760721357527834,0.7288448120325722,0.0200676973020051,0.1154620609171718,0.3716554131909163,0.0238309007783555,0.1357756103945787,0.0288924634684163,0.3490295812826768,0.4818123396112028,0.0180546558295065,1.0,0.768355846893829,0.3623484873919694,0.2153901644430655,0.8480010325575794,0.006048062309157,0.5454730643267579,0.0363822488820243,0.0530769922007292,0.8568390498333219,0.0125062767852494,0.0383097261597551,0.014266869239655,0.0190096627068851,0.0964467465551004,0.1745148496428281,0.4876759347164759,0.2004082401127883,CNC(=O)O/N=C1/SCSC1C,0,5.37,CNC(=O)ON=C1SCSC1C
1081,0.4399845656500352,0.7107497866887372,0.011662938696332,0.2889379194912564,0.3554031574933864,0.0243535917590549,0.0106778990633207,0.0180738940167127,0.3530580489898808,0.334417236306799,0.0193148488112453,1.0,0.5166354281350026,0.3574631220808469,0.1736025978597336,0.95106622470967,0.0060587090966886,0.3830323737756493,0.0105817065067078,0.0,0.8535988746607104,0.0063445084526332,0.0122644493597549,0.0621388860868567,0.0048356959214902,0.0069812980203296,0.0347572010486686,0.488212855716436,0.0,CC(O)COc1ccccc1,2,1.653221075,CC(O)COc1ccccc1
5425,0.5740441365754754,0.9361504946813712,0.0012826857222035,0.2657560896524667,0.4644124645090388,0.0,0.0113279702904808,0.0248638098914518,0.3532151402492822,0.2884985499512358,0.0868458497702233,1.0,0.4202688782129638,0.3569692529108504,0.1319528744111344,0.9486906577194036,0.0,0.5400967019245959,0.001163772202367,0.0286317194552897,0.7118619357062055,0.015187781574879,0.0072994037813873,0.133855376135152,0.0140064392381388,0.0232531462657987,0.0175023883879931,0.53558493578914,0.0686988611256657,CC(Cc1ccc(C(C)(C)C)cc1)CN1CCCCC1,2,2.275681942,CC(Cc1ccc(C(C)(C)C)cc1)CN1CCCCC1
6442,0.5751447169374926,0.7438235970408733,0.0206061085928066,0.2980378042650685,0.3614837019612164,0.0109284999221816,0.0660271955029658,0.0051008047451051,0.3544958691563604,0.4049027554105336,9.134120781371808e-05,1.0,0.7486505402277234,0.3573878587974414,0.3051647576196523,0.950604788156561,0.0,0.4121200673532216,0.0186957849176559,0.0219728006738215,0.8557378181111597,0.0383171819804594,0.0251653414585484,0.0832281087273516,0.0406773778846502,0.0138395559296488,0.2040017827002126,0.4880124284767675,0.2153077951855383,Nc1nc2cc(Cl)ccc2o1,2,2.333607025,Nc1nc2cc(Cl)ccc2o1
6844,0.5732553619304575,0.7458497792055615,0.0207129990696569,0.3352123676772412,0.3871671712156204,0.0235816948864559,0.0109232918797143,0.0127128531765052,0.3417627775644558,0.3868221235343622,9.134120781371808e-05,1.0,0.59696262034516,0.3572520968040228,0.2098454490435748,0.950016635023026,0.0058633814946676,0.385528400865787,0.0187927659345198,0.0,0.8556595465743316,0.0094099417609976,0.0180132838542609,0.0928106571013377,0.0345428495674741,0.0060459814369954,0.0348068976238761,0.4880099506110081,0.0822991823500766,C=CCOc1ccccc1C(N)=O,2,2.356376467,C=CCOc1ccccc1C(N)=O
4262,0.4431658755220993,0.7752858718770975,0.058916447277262,0.3104310851572409,0.5962449803845172,0.1203668572129706,0.0122472340661232,0.048026132067098,0.347130668745557,0.4509825437768594,0.0920405189183594,1.0,0.5541727615046984,0.3566329612623367,0.2049228571254129,0.946940550112076,0.0234820218998268,0.3765201125036044,0.0534544997395879,0.0730162464883231,0.857123980156127,0.0506649668125846,0.0609623344434581,,0.6351330605189273,0.0102025936749299,0.0348941462606542,0.487863505165513,0.0,COc1c(C)c(O)c(C)c(C)c1C(=O)Oc1c(C)c(C)c(C(=O)Oc2c(C)c(C)c(C(=O)O)c(OC)c2C)c(O)c1C,1,3.286778216,COc1c(C)c(O)c(C)c(C)c1C(=O)Oc1c(C)c(C)c(C(=O)Oc2c(C)c(C)c(C(=O)O)c(OC)c2C)c(O)c1C
1641,0.5732475740377165,0.9584059657441562,0.0139551455887883,0.2384293661861083,0.4505459492638324,0.011719501361781,0.0107445503079633,0.0062329837249247,0.3541098020781924,0.3413431319723103,0.0681714385393314,1.0,0.4905982651534787,0.3574340400289639,0.1573551278750346,0.9509755989115036,0.0,0.3821658084811922,0.0126614105350119,0.0485702013196803,0.8537181995422795,0.1439449806263316,0.0127163327494182,0.1380927282402473,0.0252452654658065,0.1480216638685114,0.0347526608286635,0.4882403025739751,0.0611726946720964,CC1(C)C2CCC1(C)C(Oc1ccc(N)cc1)C2,2,2.570270447,CC1(C)C2CCC1(C)C(Oc1ccc(N)cc1)C2
7679,0.5736004519919751,0.9349749375142186,0.0324432391773392,0.26892698159788,0.4816424449689626,0.0496217725536028,0.0112591964648786,0.0529541479537712,0.3530304393424257,0.3442935309178515,0.0848839884899845,1.0,0.5507405973175522,0.3569944962672084,0.1494551195349162,0.9487764837008552,0.0181761272900659,0.3833231900021575,0.0294355345629568,0.1333809905456933,0.8536016296595272,0.028730321180608,0.0308104647660698,0.1962026182953877,0.0822515098093409,0.0143049456707405,0.0347702021072098,0.4882033841976567,0.0551029680680266,CC(C)(C)NCC(O)COc1cccc2c1C[C@H](O)[C@H](O)C2,3,1.766252862,CC(C)(C)NCC(O)COc1cccc2c1CC(O)C(O)C2
5468,0.5754893810891415,0.7042267289127924,0.0092915536728755,0.334778676196049,0.2393144360165433,0.0128832962891735,0.0040123985022244,0.023676833340373,0.3524658694710766,0.2100754940230116,0.0205244918101572,1.0,0.5371460166243266,0.363628220617368,0.0784712488852991,0.9815558190240796,0.0,0.6167656428805028,0.0084301646881341,0.0572634389105794,0.7265433106809683,0.0,0.0122161308285691,,,0.0,0.0347617660341724,0.4877029390918215,0.2069734321300018,CCN(O)CC,2,1.6096187709999998,CCN(O)CC
3795,0.5815759653510673,0.752281321587211,0.020732793602407,0.2939894932348484,0.4563869201579544,0.0239002950862021,0.0661110024354613,0.0050394769050991,0.3473180852912209,0.4286376317713398,9.134120781371808e-05,1.0,0.7490840611443501,0.3574319284399984,0.3658577982379552,0.9505587316553842,0.0048868076169572,0.4159643222574963,0.0188107253820872,0.075050565297754,0.9952012617127284,0.0275154693858403,0.042501669733315,0.1642164287303924,0.0746464223348795,0.0105804675147421,0.2040193687648541,0.4852873886663709,0.0663668162425624,O=[N+]([O-])c1ccc(Oc2c(Cl)cc(Cl)cc2Cl)cc1,3,1.5031246390000002,O=[N+]([O-])c1ccc(Oc2c(Cl)cc(Cl)cc2Cl)cc1
8567,0.4415740732469848,0.735411621385749,0.0135157069617371,0.2636857903857355,0.4128866685088999,0.0237243870493498,0.0083266543140917,0.011754967018168,0.3472636714277702,0.3047425592255591,0.0868458497702233,1.0,0.4690575440755698,0.3603118384488336,0.1309671509750878,0.9649083704418424,0.0,0.5191053632725624,0.0122627107990158,0.0820684711735597,0.8558113440770856,0.0238761774434119,0.0115368330549982,0.1401069836896031,0.0456588129002588,0.033055711595654,0.0348147443736367,0.4879714954947479,0.0,CCCCCC1C(=O)CCC1CC(C)=O,3,1.447813115,CCCCCC1C(=O)CCC1CC(C)=O
1514,0.5747358294718976,0.7609533806399704,0.0165521882855955,0.30105471232784,0.4071028462603533,0.0,0.0117163551944411,0.0051008047451051,0.354820246188738,0.3448095461014482,0.0379892600421372,1.0,0.5049650571239144,0.3566082281323576,0.1963771926343359,0.9469755401788108,0.0,0.5618988859016462,0.0150176900558538,0.0974881333274297,0.6126803396658224,0.0569761852590739,0.0128213076283628,0.1850286102216562,0.0768312661215753,0.0363124895856699,0.0175692426757777,0.5354173203586492,0.172383791997662,Nc1ccc2[nH]c3c(c2c1)CCCC3,1,2.6972433330000003,Nc1ccc2[nH]c3c(c2c1)CCCC3
10473,0.4413985971451677,0.7332293153666604,0.0067578534808685,0.3404380116086289,0.4359623303524699,0.0118621935246749,0.0115603882668878,0.0059087712177403,0.3491645763073958,0.3450188999184048,0.0103079165089854,1.0,0.4560182498732438,0.3569073047340159,0.2386544246983243,0.948366119457036,0.0,0.5335912557823768,0.0061313553995079,0.024338748829441,0.8556438294581296,0.0103605389184842,0.0058886152409963,0.1849904223561023,0.0426752498792811,0.0139625960406593,0.0348050540272584,0.4880211517823688,0.0,C/C(=C\C(=O)c1ccccc1)c1ccccc1,2,1.791,CC(=CC(=O)c1ccccc1)c1ccccc1
5167,0.5749339292956421,0.7126289642246946,0.0129020764464854,0.3562807177345894,0.4137412801008328,0.0126340903972739,0.0110498317702186,0.0115069343254551,0.3548192002239985,0.3463017309186274,9.134120781371808e-05,1.0,0.5403395918664424,0.3572615127523209,0.2481369324183237,0.9501500279447944,0.0,0.5357728048501404,0.0117059679244266,0.027187367914746,0.7146926917855455,0.0188507852378826,0.0126318468659356,0.1351446875481033,0.011514283189158,0.0130272794573251,0.0347354028198543,0.4883121492647582,0.0851468816232676,Oc1ccc(/N=C/c2ccccc2)cc1,2,1.751,Oc1ccc(N=Cc2ccccc2)cc1
9599,0.5815964618347815,0.7712278256641218,0.0295057305172311,0.3098503479305754,0.5141362606553743,0.012180793724421,0.0122212995666806,0.0414949370499001,0.3473264836245526,0.4504307351905426,0.029998971518738,1.0,0.5900977026984663,0.3561132794719706,0.197448670529407,0.9448401145415244,0.0,0.4958500261829939,0.0267703525439557,0.1028682498593091,0.9952015180079168,0.0341281081283092,0.039027429665201,0.2508274621306628,0.1206974001869901,0.0146828195105527,0.0349586856027275,0.4852881832485444,0.1998758963124018,CCN(CC)CCC/N=c1\c2ccccc2[nH]c2cccc([N+](=O)[O-])c12,1,3.74636565,CCN(CC)CCCN=c1c2ccccc2[nH]c2cccc([N+](=O)[O-])c12
859,0.4422620245426851,0.7107044383608487,0.0104119242265286,0.3091421053284605,0.3705206325033745,0.0235816948864559,0.0109441240479998,0.013284044807376,0.3417848429872826,0.4761885787513042,0.0190403006249754,1.0,0.5163339811206057,0.357247220555122,0.1900615128184775,0.9500500087464604,0.0,0.4113321417994274,0.0094466694204486,0.0,0.8552743035521302,0.0063445084526332,0.0120892594540741,0.0604077958512095,,0.0069812980203296,0.034839161163826,0.4879544187416801,0.0,O=COCCCc1ccccc1,2,1.603660424,O=COCCCc1ccccc1
7322,0.9956566909929944,0.7644711953855512,0.0293909222272808,0.294825863740589,0.5402771565153779,0.0463062409072552,0.066027605134655,0.0631878923278256,0.3488853936017042,0.3967492448185891,9.134120781371808e-05,1.0,0.7073574953650889,0.3569842933489368,0.2436297404555918,0.9487759477527956,0.0057740895981724,0.4970759952019708,0.0266661877480648,0.1367727895072764,0.9951937831753216,0.0335328115473488,0.0583597708528587,0.2931971109285459,0.1900958064445282,0.0205150287606419,0.2040017903088667,0.4132594514033378,0.1758005340445943,CN1C(=O)CN=C(c2ccccc2F)c2c1ccc(NC(=O)N1CCOCC1)c2Cl,2,2.53743322,CN1C(=O)CN=C(c2ccccc2F)c2c1ccc(NC(=O)N1CCOCC1)c2Cl
2269,0.5911728887663059,0.7258677858577018,0.0293473742552306,0.2884017165110266,0.340340789041227,0.0,0.0037502924924244,0.0312068895122411,0.3416207172110252,0.3492677389007705,0.0091894783864338,1.0,0.7156880484790688,0.3637651394539198,0.1693908246686246,0.9825861537326952,0.0061200600423294,0.5818473399890189,0.0266266769634165,0.0572634389105794,0.8587857951143698,0.0103605389184842,0.0378770352747214,0.0213118718430335,,0.0099345612458998,0.0349105161904447,0.4858540154452263,0.496324202235172,O=NC1CNCCN1N=O,1,2.954646457,O=NC1CNCCN1N=O
13215,0.5884548042723521,0.7460129320807067,0.0348344187335457,0.3350732596042717,0.4440453001857012,0.0480779788084048,0.0109213705645232,0.0296831036679067,0.347241096222824,0.4399511165627226,0.0205244918101572,1.0,0.653662099173727,0.3572528120745,0.2081525691523136,0.9500190358024384,0.0117884279237596,0.3806714953368307,0.0316050358290978,0.0,0.8558576779480557,0.0094099417609976,0.0367847656897028,0.0920848139963177,0.0556857392195269,0.0060459814369954,0.0348457421155491,0.4879091340814554,0.1374392262630122,CCOc1ccccc1C(=O)N/N=C(/C)C(=O)O,2,2.693,CCOc1ccccc1C(=O)NN=C(C)C(=O)O
13218,0.5770175729534912,0.9366132164212956,0.029485935984481,0.2632039954220968,0.4000986629398743,0.0238309007783555,0.0082631116382876,0.0191203837516245,0.3253922503551232,0.4817975800585232,0.038731355634728,1.0,0.6493562355770981,0.360110095848871,0.1795809852633806,0.9645602201899658,0.01142290383536,0.5039984741187005,0.0267523930963883,0.0308318529378149,0.8568399303991661,0.0280060152582044,0.0308188321671891,0.0366198515476065,0.0048356959214902,0.0374608751073373,0.0348466782777771,0.4876758359503383,0.2488137635039955,CNC(=O)O/N=C1\CCCC1(C)C#N,0,4.035,CNC(=O)ON=C1CCCC1(C)C#N
4048,0.5741122007002575,0.7299587451026197,0.0164571745283952,0.2981315704475984,0.4453814963479245,0.0235816948864559,0.0660273411787453,0.0508088821341898,0.3491606624975439,0.3647420748447166,9.134120781371808e-05,1.0,0.645006422164617,0.3572633917304288,0.1965447427800391,0.9499824782638748,0.0,0.4961024699540339,0.0149314847075303,0.1608384273244214,0.8556581781793382,0.017900188080396,0.0323467932318334,0.1104072688182446,0.0190096627068851,0.0159805426828953,0.2040017854238602,0.4880099985913032,0.1460707145448667,O=C(NCCN1CCOCC1)c1ccc(Cl)cc1,2,2.579919363,O=C(NCCN1CCOCC1)c1ccc(Cl)cc1
7529,0.5759607559621445,0.757080328505008,0.027300619568875,0.2906369672972278,0.4247241105346543,0.0,0.0660641793598951,0.0352590417970076,0.3488807165720098,0.4651357870086405,0.0103079165089854,1.0,0.7456581657823081,0.3595602266674942,0.2125195417808198,0.9616108583071622,0.0111656055526925,0.4855332870705692,0.0247696700849481,0.1336201642060712,0.855862437410859,0.0174717961865183,0.0435875010537129,0.0579828688429814,0.0512502846513989,0.0034008645583099,0.2040105735291629,0.4879707604794632,0.2405233348995945,Cc1[nH]c(=O)[nH]c(=O)c1N(CCCl)CCCl,0,5.044879328,Cc1[nH]c(=O)[nH]c(=O)c1N(CCCl)CCCl
350,0.4439641198149995,0.9401979661990304,0.0442605752291217,0.0318500234468336,0.4479732231677926,0.085790841941099,0.1359689343382323,0.067768381981723,0.3449387333034474,0.4294306171022055,0.0361190704168532,1.0,0.6904329266680664,0.3614596201203675,0.1995425232161282,0.8459384872638506,0.0200862138970232,0.5143625609153026,0.0461773315852804,0.0,0.8560171818349586,0.1125698596874103,0.0623383074204369,0.0466574788514509,0.0575264994862477,0.092799104576927,0.1745608395698547,0.4878245502705255,0.0,CS(=O)(=O)OCC1OC1C1OC1COS(C)(=O)=O,1,3.12829298,CS(=O)(=O)OCC1OC1C1OC1COS(C)(=O)=O
10053,0.574105366539966,0.9365951460918022,0.0244660424790672,0.2600395178944882,0.5264351262221064,0.0362157852837298,0.011273862836422,0.0426761998017562,0.3491457957608782,0.3550498820442522,0.055728576460387,1.0,0.5553613847722813,0.3572047228703069,0.1899093961538897,0.9498321477045244,0.0055595223406923,0.3802682290175692,0.0221978771932975,0.1632043754800409,0.8556572821612639,0.0453338641293281,0.0328081242741394,0.210364773243302,0.0382382721646762,0.0311863035876382,0.0348085958220421,0.4880048157026383,0.0951250186749698,O=C1CCc2c(cccc2OCCCN2CCC(O)(c3ccccc3)CC2)N1,2,2.580340964,O=C1CCc2c(cccc2OCCCN2CCC(O)(c3ccccc3)CC2)N1
10371,0.4422974528782175,0.7624017920948603,0.0140659949721886,0.3169750243203937,0.5078731771864691,0.0353011962482369,0.0119872743217063,0.0199628429480521,0.3490765967529692,0.4137952611387685,0.0613907930148442,1.0,0.4815945834881786,0.3564730362892326,0.1729517365323779,0.9462410671386462,0.0,0.3752216144252526,0.0127619834413893,0.0265811120099755,0.8565390512831625,0.0176028829360802,0.0184023462377671,0.198449803484379,0.1030586821268862,0.0039269801364354,0.0348414565799411,0.4879385763930798,0.0,CCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/c1c(C)cc(OC)c(C)c1C,2,1.947543997,CCOC(=O)C=C(C)C=CC=C(C)C=Cc1c(C)cc(OC)c(C)c1C
1524,0.5736004073339671,0.9364584373937996,0.0237336447673152,0.2673294653253074,0.5675802849989601,0.047792594482617,0.0123708791804161,0.0436467033176756,0.3524376844713837,0.3769926421096211,0.0671446720717346,1.0,0.5250595505715879,0.356332292310096,0.1939726140396632,0.9455380973404556,0.011618231437381,0.3753957388220168,0.0215333776333039,0.1547028936243621,0.8541240780772642,0.0422818729152641,0.0321464844304943,0.4141170326233055,0.1561064926562014,0.0210400472566308,0.0347801105524272,0.4881771689446345,0.034591834358961,COc1ccc2c(c1)OC(C)(C)C(c1ccccc1)=C2c1ccc(OCC(O)CNC(C)C)cc1,2,2.675423615,COc1ccc2c(c1)OC(C)(C)C(c1ccccc1)=C2c1ccc(OCC(O)CNC(C)C)cc1
10192,0.5884738570013692,0.7303764513590957,0.0412597240642134,0.3142879007636613,0.4724325098558967,0.0349714871712776,0.0089355916319981,0.0674040620619885,0.3472818118984332,0.5108686368687542,9.134120781371808e-05,1.0,0.6902018069271616,0.3591258990579654,0.1903263364678063,0.959298898051082,0.0048868076169572,0.441732365745376,0.0374346725094735,0.1145268778211588,0.9952016273993376,0.0338795384133199,0.0582725913397842,0.0797808868215285,0.011975337097903,0.0188603134383639,0.0349620232016428,0.4852844587475358,0.3075055209300163,CN1CCN(CC(=O)NN=Cc2ccc([N+](=O)[O-])o2)CC1,2,2.487990743,CN1CCN(CC(=O)NN=Cc2ccc([N+](=O)[O-])o2)CC1
928,0.5741892041302974,0.9411962220325868,0.0182782715414002,0.0315772631804467,0.3572683526100558,0.0208265225705754,0.1359126968019883,0.0085720004606992,0.3468294035123203,0.4219321215484443,0.0073150520623366,1.0,0.835922589182308,0.357473367940239,0.2871033882240886,0.8464000086912081,0.0099489743934044,0.5501391139498313,0.0195937572960255,0.0,0.855020030440491,0.0044862449501523,0.0303505516464156,0.0392661070671372,,0.0069812980203296,0.2040022051874261,0.4879909667303549,0.1045519248660965,O=S(=O)(NCl)c1ccccc1,2,2.221786056,O=S(=O)(NCl)c1ccccc1
567,0.5755039554005654,0.9354204105492474,0.0133098438211365,0.2568142342070139,0.4570419881430765,0.011719501361781,0.0109552579332545,0.0258725069857828,0.3524360148098829,0.3360655222550141,0.0492224791221697,1.0,0.5191868426460937,0.3572462267890471,0.154466661252185,0.9500429560272028,0.0,0.5067951577121477,0.0120759325443149,0.1098562105138165,0.8533600453193769,0.0196740265250313,0.0201356163265041,0.1232467687269112,0.0345428495674741,0.0130649494880503,0.0347526002551054,0.4882402752322472,0.1341803034570781,CCOC(C1=NCC(C)(CC)CN1)c1ccccc1,1,3.07318661,CCOC(C1=NCC(C)(CC)CN1)c1ccccc1
11190,0.5740450953784311,0.765922496317112,0.0092915536728755,0.2289871870255461,0.5552638255211756,0.0126340903972739,0.2091796417155258,0.0300259220425637,0.3524254231373009,0.3537492699207408,0.1242762211982258,1.0,0.4856867926072256,0.3552463439356917,0.1674850067465673,0.940210524709498,0.0060587090966886,0.5425294434347909,0.0084301646881341,0.0481987808456603,0.7119250455382803,0.0358800957600902,0.0192667057867894,0.383416358847369,0.1387323517525577,0.0152089350886782,0.5908965448867177,0.4883120463596572,0.0421593599133551,CCCCCCCN(CCCCCCC)CC(O)c1cc2ccccc2c2cc(Br)ccc12,3,1.709758268,CCCCCCCN(CCCCCCC)CC(O)c1cc2ccccc2c2cc(Br)ccc12
5862,0.5956316267709096,0.9363999601316866,0.0182149290366,0.2616952052221305,0.3877163973310492,0.0126340903972739,0.0660659839255316,0.0222118480391943,0.3525147231981851,0.3497913624553777,0.0285147803335563,1.0,0.7255323774157062,0.3583691981130509,0.2346813929331866,0.9554828362992028,0.0053748415262029,0.564115078986628,0.0165262836515148,0.0480280167497522,0.7345861092937522,0.0149541498338411,0.0305066557359193,0.0406282829902864,0.0239506741958061,0.0031415841091483,0.2040105728152348,0.4883121810310595,0.1906902390045489,CC(C)(CO)c1cc(Cl)nnc1Cl,2,2.645593202,CC(C)(CO)c1cc(Cl)nnc1Cl
8279,0.5735990192195188,0.7076322323415251,0.004762564579663,0.2779145726899594,0.3888966969920191,0.0,0.0073799576845002,0.0122777884369233,0.6512834619196406,0.2254690323242212,0.1126666595882326,1.0,0.422760566336739,0.3607631797707137,0.1079587169616635,0.9673426939936276,0.0,0.6477513198312048,0.0043210430847147,0.0528631719455289,0.5711762840002355,0.0126890169052664,0.0068249575586767,0.1042948137152223,0.0072535438822354,0.0444287085449339,0.0174593401207003,0.5356920017063186,0.0988208869896716,C1CCC(NC2CCCCC2)CC1,2,2.292311163,C1CCC(NC2CCCCC2)CC1
12356,0.5749613022723994,0.9363804555355916,0.011651061976682,0.2679627744444366,0.4125873764637744,0.0118621935246749,0.0115009864598204,0.0062086952830543,0.3413532379653142,0.3587836756678531,0.0389142321660431,1.0,0.5260410593248196,0.3568022076885123,0.196098122866894,0.9478798648362164,0.005497857406268,0.5548923718203298,0.0105709308381674,0.0,0.8556954111026279,0.0078926759647591,0.0120151723366771,0.0918168695864743,0.0190096627068851,0.0060459814369954,0.0348054573006172,0.4880189985808032,0.0797908730439459,C=C(C)c1ccc(C(C)(C)N=C=O)cc1,2,1.660324212,C=C(C)c1ccc(C(C)(C)N=C=O)cc1
10598,0.5956331647343085,0.937860510871764,0.0248223440685682,0.0157230504475857,0.4628309425528685,0.0458234632997346,0.1437067398451552,0.044273318283851,0.3516070973239231,0.3946977932657543,0.0290133267232692,0.8960103654385785,0.7738289138194531,0.3637467135989365,0.2004299384770054,0.8234998018177734,0.0056513233957859,0.4114780618439897,0.0568021407661499,0.0311036371654511,0.8539208454081415,0.0155408083777263,0.0661076271670156,0.0351916988357081,0.0072535438822354,0.014866135620741,0.1749166028036843,0.4881716847222128,0.1272658747555073,CCOP(=S)(OCC)SCc1nnc(OCCOC)s1,0,3.988,CCOP(=S)(OCC)SCc1nnc(OCCOC)s1
6601,0.5925460564692597,0.714357295771614,0.0351511312575466,0.2758035741943058,0.3985807528740884,0.0241699795576931,0.0065988714004542,0.0382720695582933,0.3473350979736493,0.4120478698445262,0.0095658209163945,1.0,0.6805056861124225,0.3613006293949057,0.149733567289921,0.969910407317476,0.00499500221899,0.4938651852939776,0.0318923869901761,0.114256477478867,0.9952015448305036,0.0063445084526332,0.0439084549246237,0.0502146374023231,0.0048356959214902,0.0128254634190825,0.0349598587790204,0.4852617090687614,0.3502129015128855,CN/C(=N/[N+](=O)[O-])NCC1CCOC1,2,1.901319602,CNC(=N[N+](=O)[O-])NCC1CCOC1
6361,0.5749616268629707,0.753908250550115,0.011651061976682,0.3235818665254678,0.3908069381597212,0.0118621935246749,0.0123760481197068,0.0062086952830543,0.3413797180430475,0.3702709898230173,9.134120781371808e-05,1.0,0.55984411157485,0.3559561748128164,0.2941471843003413,0.943759940118158,0.0,0.5583633460721782,0.0105709308381674,0.0235634225427433,0.8556953732888681,0.0220989586662641,0.0122942293539751,0.1433686130812277,0.0345428495674741,0.0112819549522427,0.0348054524334004,0.4880190156037136,0.095051543284948,O=C=Nc1cccc2ccccc12,2,1.788866131,O=C=Nc1cccc2ccccc12
2732,0.5956320467379557,0.7521343734514641,0.0182149290366,0.2942716144234167,0.426667096330654,0.0126340903972739,0.0660691605049971,0.0155330498985182,0.3542892606828415,0.374431013954607,0.0103079165089854,1.0,0.7141804987899225,0.3569579152241207,0.3078262494377861,0.9484124281718072,0.0,0.5677993247124642,0.0165262836515148,0.0948232324890504,0.734694360027637,0.0290274758142811,0.030941100524052,0.130449186515477,0.0812578129010178,0.0081620749399439,0.2040105751746734,0.4883119314547804,0.157539924792945,Cc1c(Cl)cc(-c2ccc(O)nn2)cc1Cl,3,1.406673841,Cc1c(Cl)cc(-c2ccc(O)nn2)cc1Cl
11880,0.6024148912287666,0.7444684256017352,0.0428947524693679,0.2851879005561657,0.4380726863405659,0.0363584774466237,0.0103714390589173,0.0481392895872085,0.3472507052304048,0.4302882808873151,0.0180135341573786,1.0,0.6972328361261015,0.3577655758382163,0.2131964770055639,0.9525748703528564,0.0180421506336857,0.4735354335645333,0.0389181228785402,0.1353488260279088,0.8558251802469037,0.0495132024493513,0.0433588452378784,0.1087571327962022,0.0831011431271958,0.0310848488348426,0.0348170996376199,0.4879707814527491,0.2867549603648622,CN1CC(O)C2=CC(N=NC(N)=O)C(=O)C=C21,3,1.373293461,CN1CC(O)C2=CC(N=NC(N)=O)C(=O)C=C21
1783,0.996523728631667,0.9361534310089736,0.0174191888200479,0.2754039532410317,0.5003684661372841,0.032587057488373,0.0114133447620663,0.0092962008399518,0.348902316349398,0.4675955075724234,0.0290789373877987,1.0,0.6993467630538021,0.3568706979091016,0.2631651107016213,0.948302542231672,0.0228183122772897,0.4764316962653609,0.0158043138593056,0.0286317194552897,0.9966184649549592,0.0316509073822686,0.0435606107275171,0.2232028470732658,0.086051131112037,0.0148126545206389,0.0608763472713781,0.4131882997563133,0.1160173653945024,CCn1c(=O)c2ccccc2n(-c2cccc(C(F)(F)F)c2)c1=O,2,2.34804122,CCn1c(=O)c2ccccc2n(-c2cccc(C(F)(F)F)c2)c1=O
12378,0.4403905079097072,0.9378604625968044,0.00730814149132,0.0157205422197861,0.4528229134461263,0.0223844605761725,0.1437072279664502,0.0185604064735928,0.3516189734273007,0.3757044180620899,0.0277482026646801,0.8990251557906519,0.7743424694832581,0.3574677935727229,0.2653499927631977,0.8234936337368112,0.0056513233957859,0.5303366428745752,0.0398556060415581,0.0214165510182173,0.8535571371844408,0.0161929921688284,0.0512697110746072,0.0777892250834933,0.0239506741958061,0.0052359735152472,0.2040106227372804,0.4882730195502198,0.0,CCOP(=S)(OCC)SCSc1ccc(Cl)c(Cl)c1,1,3.627319819,CCOP(=S)(OCC)SCSc1ccc(Cl)c(Cl)c1
794,0.5755140903572615,0.9361516236084088,0.0096557730754765,0.2657270447628134,0.4474260515934942,0.0,0.0117286971649689,0.0191937088451067,0.3530988560698326,0.3024108836557121,0.0686389859456524,1.0,0.467973991859375,0.3566017008512863,0.1512258625968047,0.94689542462304,0.0,0.5257092735006008,0.0087606185233742,0.0567212543406513,0.7164423966107669,0.0208437946420823,0.0133293072564344,0.1254735421736021,0.0673185671052542,0.0131380684921482,0.0176401548177904,0.5353043813036111,0.1393885880631129,Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1,1,3.026341379,Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1
355,0.9978893849399582,0.9682987623538252,0.0199568479186048,0.2419770042730985,0.4825485364599096,0.1303482299534923,0.0063246546428756,0.0422595444327429,0.3524241532787482,0.5358664118116518,0.0530752064042264,1.0,0.6845259559288466,0.3614360475971422,0.2896174378918959,0.9709103118436732,0.0467104702937734,0.5726680719997209,0.0181067150374454,0.0,0.9979937953872088,0.0602728303000159,0.0866500901051215,,,0.0156797007479858,0.060957199433954,0.4130333811532573,0.165325551361033,NC1=NC(C(F)(F)F)(C(F)(F)F)NC1(C(F)(F)F)C(F)(F)F,0,4.274033817,NC1=NC(C(F)(F)F)(C(F)(F)F)NC1(C(F)(F)F)C(F)(F)F
5708,0.5775910712883678,0.9349775276466042,0.0248342207882182,0.2696273014998512,0.4123572466330075,0.0,0.0660245585003153,0.0273924764203006,0.3524242828045741,0.3780219949793588,0.0491308074672149,1.0,0.6214951770780192,0.3610539337543528,0.1665669190335123,0.9688111790459234,0.0,0.5625088537478569,0.022531922918051,0.0528631719455289,0.722699907351364,0.0144410045370474,0.0391411666401109,0.0121980016170958,0.0217606316467063,0.0024334605870882,0.2040017843642617,0.5350171641242151,0.4174517264102876,CCNc1nc(Cl)nc(NC(C)(C)C)n1,2,2.15979223,CCNc1nc(Cl)nc(NC(C)(C)C)n1
8863,0.4429421669666757,0.7098168197216531,0.0312357726795858,0.283193743116774,0.4686069536552653,0.0707450846593678,0.006264462035196,0.0376934242552464,0.3488700695002952,0.4063369576581711,0.0965948776650741,1.0,0.5367764261123579,0.3618623241390662,0.139930254511925,0.9724117877965662,0.0060587090966886,0.4140290602299193,0.0283400082613458,0.0842686046560849,0.8571648761859463,0.0,0.0373404624832873,0.1186704538423013,0.0233258526649072,0.0,0.0348766563333036,0.487863022333467,0.0,CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC,2,1.975384413,CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC
6926,0.5815807788978604,0.7291478118293829,0.0299807993032324,0.1176771994276255,0.4902088268014227,0.0248148841216949,0.1356455788452227,0.0227795279389423,0.347284931629556,0.4643794082034985,0.0354949419852012,1.0,0.6497173097880455,0.3572272701036653,0.2291644032917827,0.8493040248498905,0.0,0.5105671604443132,0.0362888597546739,0.0732445092777691,0.9952009310059472,0.021916218546247,0.0370851040414708,0.2159033710202988,0.0524684198321776,0.012091962873991,0.174501700212856,0.4852873077583708,0.1083882122918748,C/C(O)=N/c1ccc(C(C[N+](=O)[O-])Sc2ccc(C)cc2)cc1,3,1.615961882,CC(O)=Nc1ccc(C(C[N+](=O)[O-])Sc2ccc(C)cc2)cc1
13233,0.4400404719729618,0.7043108348579347,0.00365407074566,0.2958801324982621,0.2677615743295912,0.011719501361781,0.0088252278680304,0.0134201716986649,0.3523538340054392,0.263660525515631,0.0295314241124171,1.0,0.4549299252087643,0.3591530183481986,0.1050752565993125,0.959346625067208,0.0,0.4930047444425245,0.0033153140209407,0.0311036371654511,0.8533462089743383,0.0,0.0060803883470607,0.0182557251738753,,0.0,0.0347571086490664,0.4882213674678002,0.0,C/C=C/C(C)OC,2,1.918,CC=CC(C)OC
896,0.4422725908918636,0.9375725894219382,0.0104119242265286,0.2458948809516266,0.4088163235753261,0.0235816948864559,0.0664061520654295,0.0171561778217746,0.3490641920819859,0.4518054166541771,0.0356511161074534,1.0,0.7127968380059038,0.3597986789462664,0.2973606618911553,0.9611398821459226,0.0102262712915428,0.4138723128515481,0.0094466694204486,0.0,0.8565237268580971,0.0,0.0405714590459286,0.0264682538740975,0.0239506741958061,0.0,0.2040405758255605,0.4879543390811686,0.0,CCCCOC(=O)C(Cl)(Cl)C(Cl)=C(Cl)Cl,2,2.177368021,CCCCOC(=O)C(Cl)(Cl)C(Cl)=C(Cl)Cl
9461,0.5732483435701641,0.9414119745499532,0.0533502246679467,0.0320164070539918,0.4579564477521057,0.0641810172885227,0.1359578986688753,0.0262860389827854,0.3449566326559706,0.4595911575909339,0.0145387629168595,1.0,0.7702852447301954,0.3559512176936925,0.2851737311918177,0.8460923362457248,0.0298045866342459,0.5613666226799097,0.0544243099082271,0.0720077784848557,0.8553377952592095,0.0234971577457634,0.0539290048580136,0.143364772834196,0.088255949006193,0.0097704595929938,0.1745610704526593,0.4878236837946601,0.0587613084682793,Nc1ccc(S(=O)(=O)O)c2cccc(S(=O)(=O)O)c12,3,1.481853325,Nc1ccc(S(=O)(=O)O)c2cccc(S(=O)(=O)O)c12
11868,0.9965238397037532,0.9388868827722764,0.0218689997822601,0.2554859598812624,0.4826568150293402,0.056940649247428,0.0111272062998845,0.0217327596153558,0.3524268821741482,0.5835307454195204,0.0381775413450134,1.0,0.7034106985808178,0.3571462433936447,0.2247450730752975,0.9495187948457028,0.0118747080817175,0.4710075456450689,0.0198415976724555,0.0785581194665064,0.9966235088030222,0.0133295180723981,0.0425928646699791,0.1373747734432123,0.0299713482818298,0.0102347602491933,0.0608763657633773,0.4131883948898099,0.1139654812200034,CC(C)C(O)(c1ccc(OC(F)(F)F)cc1)c1cncnc1,2,2.643913233,CC(C)C(O)(c1ccc(OC(F)(F)F)cc1)c1cncnc1
12144,0.5736912586779923,0.7126540897559033,0.004762564579663,0.2866574522266972,0.3717943699004467,0.0,0.0660272532265495,0.0132945681030514,0.3525888093471615,0.303745937221819,0.0286976568648714,1.0,0.5349022331268682,0.3572435039864821,0.1802253078693669,0.9499070057025216,0.0,0.6057981218325831,0.0043210430847147,0.048404386646586,0.5763184018193498,0.0125062767852494,0.011976918731763,0.1053592133340531,0.0140064392381388,0.0060459814369954,0.2040017829545873,0.535669521651504,0.0962613396644306,CNC(C)Cc1ccc(Cl)cc1,1,3.222673914,CNC(C)Cc1ccc(Cl)cc1
4957,0.5739304718802922,0.7246549738971662,0.0206021496862566,0.2705662975123075,0.2934762985034055,0.0,0.0069917628005177,0.0062954657452067,0.3524212524744479,0.2421338904399392,0.0485715884059391,1.0,0.4632243813706226,0.3609249327141008,0.075106407254544,0.9681062497395976,0.0,0.7238598846538701,0.0186921930281424,0.0,0.4530210834702826,0.0,0.0111636242770213,0.0277427029091172,0.0145070877644708,0.0,0.017485797930843,0.5357003591030423,0.2626681222313599,CCCC(C)C(N)N,2,1.837349322,CCCC(C)C(N)N
12695,0.609020528059536,0.7395785699223519,0.0253013717611195,0.1180083408459113,0.4322598985969401,0.0118621935246749,0.1356450741508036,0.0504619785351765,0.3491291497392045,0.3343398990192434,0.0384878064318501,1.0,0.6557251407434003,0.3626073810610156,0.158058085518251,0.8493956319992789,0.0,0.4957592109678909,0.0320432463497422,0.1413521638078939,0.8556516195771128,0.0125062767852494,0.0463157856773351,0.0482426727733842,0.0029014175528941,0.0074312178552165,0.1745016956477088,0.4880206685553739,0.3744568124723539,CCN(CC)C(=O)CCSCc1nnnn1C,2,2.7115761060000003,CCN(CC)C(=O)CCSCc1nnnn1C
1953,0.6044487576703343,0.7576797586818106,0.0201983412181555,0.3363797887516406,0.4378080161685965,0.0118621935246749,0.0106883270311114,0.040393151549149,0.3490628027133156,0.4019271220846515,0.0103079165089854,1.0,0.6191878351084772,0.3574503871433316,0.2082084599648202,0.9510910139745312,0.0,0.4974064574188706,0.0183258202977676,0.0616637058756298,0.8556567084374046,0.0323788731259202,0.0333381502078402,0.0717977459952981,0.0456588129002588,0.0167151403686828,0.0348051511008575,0.4880206887414969,0.3048508483617567,Cc1c(C(=O)N(C)C)nnn1-c1ccccc1,1,2.663269243,Cc1c(C(=O)N(C)C)nnn1-c1ccccc1
2304,0.1788619842400032,0.9376819939291458,0.0,0.2138126513010835,0.4262911998057921,0.0,0.2092172751166708,0.0093136216930168,0.3546739685165423,0.2573754884140809,0.1178143512037079,1.0,0.463089744505385,0.3601562599864182,0.1562289169775381,0.9633419937334888,0.0,0.6925260407952304,0.0,0.0400352944450068,0.5723157049524342,0.0108307534027855,0.0118006479370851,0.1092405920758934,0.0072535438822354,0.0,0.5909052779214891,0.7904385936827609,0.0,BrC1CCCCCC1(Br)C1CCCCCC1,1,3.2245133310000003,BrC1CCCCCC1(Br)C1CCCCCC1
833,0.4422691760392401,0.708909395187147,0.0104119242265286,0.2851344986478044,0.3334798293444476,0.0235816948864559,0.0082178470397619,0.0127756549743119,0.3417643325971298,0.3907752832331036,0.029998971518738,1.0,0.499055807033069,0.3596989471289674,0.1308306214778949,0.962017977613208,0.0,0.4148698167774053,0.0094466694204486,0.0280895348853616,0.8565174050031205,0.0,0.0122248556949949,0.034874270678358,0.0072535438822354,0.0,0.0348392585939707,0.4879543965428733,0.0,C=CCOC(=O)CC(C)C,1,2.791165652,C=CCOC(=O)CC(C)C
12530,0.5956827334196337,0.9382161671031356,0.0416041489340644,0.2668355665588786,0.4930113248560928,0.0356038253216769,0.0109392605863206,0.0153478392351927,0.3472764552875369,0.4660164617068092,0.0574873158318387,1.0,0.6747239262830556,0.357240717485391,0.2243011350107149,0.9500830813859455,0.016005852298342,0.1573675234037478,0.0377471668971462,0.0530777646239325,0.9953534367743304,0.0881666445142457,0.0514789810242082,0.0991009545726234,0.0507696226110355,0.0362414619516438,0.0349605626949534,0.4852862192739803,0.2257781435039551,CC1(C)OC(C)(C)c2c1nnc(-c1ccc([N+](=O)[O-])cc1)[n+]2[O-],2,2.597032546,CC1(C)OC(C)(C)c2c1nnc(-c1ccc([N+](=O)[O-])cc1)[n+]2[O-]
3488,0.4422706405701824,0.7078300757239603,0.0104119242265286,0.2985405655099368,0.4575104038664176,0.0235816948864559,0.0072863104983289,0.0127756549743119,0.3491190678886096,0.3896901741663466,0.1531672077302894,1.0,0.4316844393716414,0.3609477163364109,0.101762668238976,0.9681394438505372,0.0,0.4102452391825316,0.0094466694204486,0.0280895348853616,0.8565180819692848,0.0,0.0123803673812489,0.0413306406015538,,0.0,0.0348393063625452,0.4879542508013208,0.0,CCCCCCCCCCCCCC(=O)OCCCC,3,1.550967859,CCCCCCCCCCCCCC(=O)OCCCC
5161,0.3453226027438374,0.7423234377552486,0.0,0.2476185925133283,0.3579782619818704,0.0,0.0662057724639799,0.0218050461617992,0.3543389854704095,0.3280508689726178,0.0318287809875879,1.0,0.6154781484001471,0.3590216047166276,0.3741799324351137,0.958141585766662,0.0106744399006462,0.6654025693207347,0.0,0.0220150303718308,0.5757200953353675,0.0199388664451215,0.0289668010376395,0.0392661070671372,0.088255949006193,0.0069812980203296,0.2040369596861051,0.7884792753300225,0.0,ClC1=CC(Cl)C(Cl)C(Cl)C1Cl,2,1.939,ClC1=CC(Cl)C(Cl)C(Cl)C1Cl
11808,0.5815760335154014,0.937862979005904,0.0280409350937271,0.021242771754384,0.4344458611257763,0.0457574845886798,0.142906627389062,0.0194138528525794,0.3472894236728308,0.4703179679014707,9.134120781371808e-05,0.8673268143990849,0.8703783592340306,0.357436368563537,0.2774708157546079,0.8269886112087118,0.0115556003608853,0.448577911350951,0.0404913704854438,0.1138594016543095,0.9952013457316392,0.01366484520812,0.0560711553230575,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.2040017893618806,0.4852853658898155,0.0741149897259166,COP(=S)(OC)Oc1ccc(Cl)c([N+](=O)[O-])c1,1,2.774744637,COP(=S)(OC)Oc1ccc(Cl)c([N+](=O)[O-])c1
2821,0.4550734132605958,0.935192583590578,0.011662938696332,0.2659411431806689,0.2707471917108931,0.0250993269099694,0.0070129226940833,0.0110390545050698,0.3524658694710765,0.256603104084374,0.0484803835295788,1.0,0.4939009570035041,0.3608852703681457,0.0904417643839736,0.9677385943364591,0.0,0.6111797946988025,0.0105817065067078,0.0,0.854928711684723,0.0,0.0116052845125203,,,0.0,0.0356771963142014,0.4824984785290249,0.0,CCC(C)(C)OO,2,2.316951387,CCC(C)(C)OO
3722,0.5911804054039929,0.7283028704336874,0.0129337476988855,0.3587911777813254,0.3394917832241123,0.0,0.0106761626072862,0.0071869615932461,0.3418154452942153,0.309237170412144,9.134120781371808e-05,1.0,0.6366369141716723,0.3574514758658772,0.2110546471942216,0.9510930760889296,0.0,0.5693077672522319,0.0117347030405344,0.0308318529378149,0.8586004369800816,0.0051802694592421,0.0186868877021594,0.0392661070671372,,0.0069812980203296,0.0349000395078985,0.4858770036104524,0.2450831229226143,CN(N=O)c1ccccc1,1,2.781847887,CN(N=O)c1ccccc1
11882,0.4414063547329578,0.5195603901276755,0.0147667214315406,0.4227155788976123,0.2013510263114029,0.0244962839219488,0.0079388863309229,0.0115792732019162,0.3417803128016325,0.3735391887686363,9.134120781371808e-05,1.0,0.5964067070658906,0.3599333343943762,0.1909326136994999,0.9629558783364116,0.0,0.5410065170609599,0.013397747885275,0.0265811120099755,0.8546100207767721,0.0,0.0111721407005745,,,0.0,0.034806204910887,0.4880128039420914,0.0,O=CC=CO,2,1.941785126,O=CC=CO
2342,0.5785492810816428,0.7529776578072787,0.0360893921098992,0.3026383514885715,0.4152761391166015,0.0128832962891735,0.0076264305229661,0.028378629933954,0.34903862263334,0.4147807595993698,0.0285147803335563,1.0,0.6295245656920406,0.3601173068206911,0.1646372926422729,0.964613422590408,0.0,0.489149266468193,0.0327436648048705,0.0838023212225456,0.729779372119204,0.0226520656457604,0.0385702983870001,0.069849259420623,0.0217606316467063,0.0203487489379515,0.0347620024456409,0.4876993964036291,0.4109595365482199,N=c1nc(N2CCCCC2)cc(N)n1O,2,2.199768875,N=c1nc(N2CCCCC2)cc(N)n1O
12041,0.5736702235251971,0.7394803451558782,0.0230725073734634,0.3212169776992515,0.3716291027581967,0.0126340903972739,0.0109111584823047,0.0184566802541632,0.3526673140015832,0.3346735267675845,0.0097486974477096,1.0,0.5752187470863299,0.3572578923099256,0.1570496895357996,0.9500603054214946,0.0,0.6178019674394566,0.020933532084553,0.1102339071953101,0.7122061246648118,0.0125062767852494,0.0181202187125757,0.0815316340151719,0.0145070877644708,0.0060459814369954,0.0347353976532226,0.4883121240558272,0.1921136048037991,NCCNCc1ccccc1O,2,1.652492005,NCCNCc1ccccc1O
2193,0.098171029123603,0.3049049991972882,0.0,0.2478093624996923,0.0,0.0,0.6410879786175172,0.0098501514193333,0.2463405926454837,0.2900846122241985,9.134120781371808e-05,1.0,0.5845240895729156,0.3672602675481105,0.4289229303913011,0.4873217466865968,0.0,0.6024821990641576,0.0,0.0,0.4313171996565461,0.0,0.0049839481641874,,,0.0,0.1399492948354415,0.801882057946051,0.0,C#[SiH],2,1.323169092,C#[SiH]
8841,0.5788659200809241,0.9422085642311404,0.1703675844731684,0.0320192726506624,0.6925071594347703,0.1788983961661411,0.1360421943807453,0.1565665050536422,0.3449565383228469,0.4721067987026658,0.0289861846259054,1.0,0.7639599858291807,0.3568426020068843,0.2425429015986491,0.8461013239669085,0.0596091732684918,0.510335632455493,0.1666133869722166,0.2140506114186351,0.8560019398972305,0.0644126105377281,0.2029424129020876,0.0,0.2258098458470488,0.027430831078662,0.1745799315591657,0.4878236837962122,0.219964272206997,O=S(=O)(O)c1ccc(Nc2nc(Nc3ccc(C=Cc4ccc(Nc5nc(Nc6ccc(S(=O)(=O)O)cc6)nc(N(CCO)CCO)n5)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)nc(N(CCO)CCO)n2)cc1,3,2.06168801,O=S(=O)(O)c1ccc(Nc2nc(Nc3ccc(C=Cc4ccc(Nc5nc(Nc6ccc(S(=O)(=O)O)cc6)nc(N(CCO)CCO)n5)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)nc(N(CCO)CCO)n2)cc1
11752,0.5769656906104854,0.7043392678381807,0.0174271066331479,0.118719291051302,0.2920513742951754,0.0126340903972739,0.1356640394150807,0.0235344330088092,0.3253480452625506,0.3440852626561373,0.0185727532186544,1.0,0.6727276930640452,0.3617741799281604,0.1728181391613714,0.8490517290932046,0.0060587090966886,0.5132435885526125,0.0248989781074333,0.0,0.7230551879308875,0.0,0.0174647679036021,0.0307370380080616,,0.0,0.1745026024272568,0.4883122460725306,0.1324929589946101,CSCCC(O)C#N,0,3.427737755,CSCCC(O)C#N
1639,0.5772128328356942,0.7596395940661829,0.0274748114570755,0.3256490991737303,0.4574677169567154,0.0466345050260361,0.0110574449075367,0.0238346445190155,0.348896135493265,0.4602018995587394,0.0205244918101572,1.0,0.6160800457848589,0.3571959587863157,0.2377377854889277,0.9497570732018672,0.0059250464290919,0.4160934265110946,0.0249277132235412,0.024338748829441,0.8573883120795306,0.033809365037097,0.031595193978322,0.127576752527203,0.1174785285572153,0.0169158592662294,0.0348680332787359,0.4868975371783905,0.0666282596539272,CCOC(=O)c1noc(C)c1C(=O)c1ccccc1,2,2.413737192,CCOC(=O)c1noc(C)c1C(=O)c1ccccc1
11945,0.5740644243834019,0.9379382053744668,0.0252103169104693,0.256538621345919,0.4995988577775907,0.0473060819358058,0.0103619572966927,0.0297971434749645,0.3488896677907705,0.4084484140965829,0.0788555612468242,1.0,0.5591848101370805,0.3581077268033696,0.1784661683547933,0.9541559166074268,0.0,0.4341879900539465,0.0228731524218314,0.0487619570549006,0.8566615733683715,0.185703933945081,0.0318361222188197,0.1586374228001468,0.1173244065789978,0.185054018757738,0.0348497365724466,0.4879012726394384,0.057775002313553,CC(C)=CC1C(C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C,2,1.850586614,CC(C)=CC1C(C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C
5558,0.4422725520939914,0.9354315687108332,0.0104119242265286,0.2659764347197806,0.4703524095703409,0.0235816948864559,0.0112074161728904,0.0117588753081838,0.3418269992327378,0.4145116740511386,0.0579548632381597,1.0,0.4709416768125661,0.3570778037134764,0.1771816810858004,0.9492158513407964,0.0055595223406923,0.4207371696256482,0.0094466694204486,0.0265811120099755,0.8566116979485132,0.0063445084526332,0.0124530825075602,0.1130793074436241,0.0079835580652687,0.0069812980203296,0.0348393406935808,0.4879542619175704,0.0,C=CC(C)(CCC=C(C)C)OC(=O)C=Cc1ccccc1,3,1.455668727,C=CC(C)(CCC=C(C)C)OC(=O)C=Cc1ccccc1
2434,0.573600370601042,0.9365758645414608,0.0608246402343672,0.2482416837251337,0.4454071482318134,0.0884386327809174,0.0075987455645931,0.0926222113141188,0.352439127201635,0.3539196333605156,0.0626819758274534,1.0,0.6097161311442564,0.3603957835934016,0.1299397540708356,0.9652748417556408,0.0554034255133416,0.6639356615681204,0.0551857904850846,0.0264315859727644,0.7125593811440273,0.0186980567753171,0.047178316758303,0.0892593226461427,0.0701041921780055,0.008550308946055,0.0347914600445774,0.4882576375183104,0.0701114563391806,OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O,3,1.125933217,OCC(CO)NC1CC(O)(CO)C(O)C(O)C1O
7634,0.574054514435492,0.741033054573879,0.0080405392030721,0.1184831352875593,0.4082188304013362,0.0118621935246749,0.1356451879780114,0.0283427482758987,0.3490854292994739,0.3630094348015751,0.0587881637071108,1.0,0.6733455785114331,0.3599900326446653,0.1861918170588936,0.849384517936273,0.0,0.5078878167969025,0.0163826080709757,0.1242607032458538,0.855649715319037,0.0,0.0307733270651788,0.0359778344854748,0.0299713482818298,0.0,0.2040106157468967,0.4880208509104582,0.0881753504821014,CC(C)N(C(=O)SC/C(Cl)=C/Cl)C(C)C,1,2.83512843,CC(C)N(C(=O)SCC(Cl)=CCl)C(C)C
6283,0.9965223642019844,0.9361388983789454,0.0104119242265286,0.2761034512486667,0.3162752289574645,0.056168752374829,0.0039579539742296,0.0190191827497628,0.3490451971046647,0.5661150887854574,0.0194215811479027,1.0,0.7498175076386465,0.3637275674552134,0.201214736430329,0.9811683756676308,0.0120555513556276,0.4191492855098978,0.0094466694204486,0.0,0.9966162803214054,0.0,0.0286306443745215,0.0064543735329626,,0.0,0.0608762832670348,0.4131886754955449,0.0,CCOC(=O)C(F)(F)F,3,1.4020123269999998,CCOC(=O)C(F)(F)F
6210,0.442252226926926,0.7069572713987183,0.0147667214315406,0.3090189623643106,0.2666720494210046,0.0244962839219488,0.0063029498937823,0.0112589689847476,0.3473373943172366,0.3931473215427267,0.038731355634728,1.0,0.5193770890361756,0.3615608923530419,0.1178059883370762,0.9710191948179622,0.0059250464290919,0.5803323693446445,0.013397747885275,0.0280895348853616,0.8556535330271523,0.0,0.0111800896254358,0.0213118718430335,,0.0,0.034838526585104,0.4879530863453069,0.0,CCCCC(=O)O,2,1.758258389,CCCCC(=O)O
429,0.5740451440895387,0.9380949420116192,0.0696094538688414,0.0297202484272183,0.4204205144864384,0.1065241568840462,0.1358812125446103,0.0537586798259409,0.3486663708208997,0.4544129178993077,9.134120781371808e-05,0.36127973459448,0.74523046775033,0.3670097475745157,0.1857428239769593,0.8680324034392038,0.0413360497567027,0.5717896343966067,0.0737271241536609,0.0,0.854001258301245,0.0,0.0784250696550895,,,0.0,0.1651020159591934,0.4879983101308642,0.084183540849775,O=P(O)(O)CN(CP(=O)(O)O)CP(=O)(O)O,3,1.4756989269999998,O=P(O)(O)CN(CP(=O)(O)O)CP(=O)(O)O
10620,0.4422707602967186,0.7281816614833628,0.0104119242265286,0.3575345860202028,0.3336652877546098,0.0235816948864559,0.009190224666459,0.0060968568336358,0.3470441877658164,0.4159543067571735,0.0307410671113289,1.0,0.5152304521268286,0.3588626996324299,0.1556474179047399,0.95783627855862,0.0,0.4418074752210552,0.0094466694204486,0.0243809785274503,0.8565531725445359,0.0,0.0121711978235055,0.0213118718430335,0.0190096627068851,0.0,0.0348392817995365,0.4879543945905743,0.0,C=C(C)C(=O)OC=C(C)C,3,1.446,C=C(C)C(=O)OC=C(C)C
7747,0.4435251957111155,0.9413191379474672,0.0362912963439497,0.0322098088394014,0.5147399819076356,0.0565867925662102,0.1359167280540634,0.024370700767484,0.3455116614327391,0.4500844214579587,0.1122764244493171,1.0,0.5636672953235635,0.3567266825600912,0.177701640047858,0.846191853611927,0.0267178364300094,0.5632559696613306,0.035936854582353,0.0,0.8557378904040859,0.0437993113301379,0.0353309893239873,0.2123765961492214,0.1026388203260879,0.023495623486851,0.174551695354376,0.4878463912418758,0.0,CC(C)c1cc2c(cc1S(=O)(=O)O)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2,2,2.279331514,CC(C)c1cc2c(cc1S(=O)(=O)O)C1(C)CCCC(C)(C(=O)O)C1CC2
4521,0.4415813214938073,0.9595710661129456,0.0135157069617371,0.2320798328752457,0.4432056425799373,0.0237243870493498,0.0663174006072437,0.0216094227242832,0.3489286306021956,0.4073083407284592,0.0239503496210999,1.0,0.6858145270033529,0.3588784787152586,0.3744251269079321,0.957860135956292,0.0211567976178588,0.5333510536588518,0.0122627107990158,0.0517788028056728,0.8558305568101059,0.1707386005373501,0.0350137246423584,0.0876895792837468,0.1022709992106836,0.1121003345629082,0.2040305056372879,0.4879716182063462,0.0,O=C1C(=C(Cl)Cl)C(=O)C2(Cl)C3C=CC(C3)C12Cl,2,2.05321628,O=C1C(=C(Cl)Cl)C(=O)C2(Cl)C3C=CC(C3)C12Cl
9167,0.5740467299399812,0.7528874858956788,0.0158989687048437,0.2690337587249052,0.4660002909098325,0.0468780054471241,0.1358647532977622,0.0582097758990976,0.3491345768494307,0.4205574268657859,9.134120781371808e-05,1.0,0.6406493419788256,0.3572377988494867,0.1924527333264135,0.8452659010447606,0.0,0.3766297940791641,0.0259514017348826,0.0816021877400204,0.8540867085158286,0.0183605899122299,0.0388555663482653,0.1222001230481923,0.0737783374074686,0.0144690473236464,0.1745121592013233,0.4881685309970562,0.0688285214117335,COc1cc(C(=S)N2CCOCC2)cc(OC)c1OC,2,2.647231113,COc1cc(C(=S)N2CCOCC2)cc(OC)c1OC
4731,0.9965241340515576,0.9361868766590492,0.0354401314356974,0.2748949679446735,0.5125500438577106,0.0569486449372152,0.0660693355583963,0.0171407645688189,0.3468509032879188,0.4990386375767592,0.009205005846731,1.0,0.8729006845632988,0.3572031233504892,0.3226538520797635,0.9499566709398434,0.0383619749928915,0.5017232566290659,0.03215459492466,0.0793435359236027,0.9967238951061038,0.0263181798854144,0.0720615255989943,0.161053293552056,0.1048211832590887,0.0097704595929938,0.2040105842706299,0.4131880797909567,0.1495728902415508,CN(c1ccc(Cl)cc1Cl)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1C(F)(F)F,0,4.959714319,CN(c1ccc(Cl)cc1Cl)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1C(F)(F)F
12439,0.9956563636630528,0.7551027679638853,0.0129337476988855,0.2980232040509486,0.4770714614165685,0.0227245460207992,0.0660274305081349,0.0255482944785984,0.3491089605372085,0.378527654611229,9.134120781371808e-05,1.0,0.6783485419734674,0.3569943956951006,0.2796714024922612,0.9488280679158252,0.0,0.5116947158504045,0.0117347030405344,0.1014821512705185,0.9951930857359088,0.027264147041459,0.0316000588891746,0.2381123744593389,0.1230109969378057,0.0112819549522427,0.204001786659781,0.4132595978017843,0.1248202314397236,CN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21,2,2.24051482,CN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21
1769,0.5755040446768833,0.7569875461915605,0.0133098438211365,0.2883257836256366,0.46847896651757,0.011719501361781,0.0125140131976867,0.0258725069857828,0.3527084665221037,0.3475451706912118,0.0287893285198262,1.0,0.5353431444996499,0.3558644892477097,0.1944824886895785,0.943285867317732,0.0,0.5066614941803649,0.0120759325443149,0.0861669425935053,0.8533602283691293,0.0265030687965787,0.0201249958580273,0.2327438443273842,0.0823457121221682,0.0198855373666443,0.0347526032941907,0.4882402679616024,0.1271917318581955,CCOC(C1=NCCCN1)c1cccc2ccccc12,1,2.854686515,CCOC(C1=NCCCN1)c1cccc2ccccc12
226,0.9965226519459204,0.9361803244539342,0.0067578534808685,0.2749638642825388,0.3878090256647543,0.044449251013048,0.0660252672231467,0.0053620662121454,0.3472977013067916,0.4668404824702716,0.009205005846731,1.0,0.7502992657453954,0.3570696300673659,0.3294256780416746,0.9491360196586864,0.0223784658053851,0.5556833267832579,0.0061313553995079,0.024338748829441,0.9966162527140804,0.0078926759647591,0.0281962936160284,0.0716843065406138,0.0345428495674741,0.0060459814369954,0.2040017841910358,0.4131886951386767,0.0,O=C(Cl)c1ccccc1C(F)(F)F,3,1.40542966,O=C(Cl)c1ccccc1C(F)(F)F
1157,0.5732461168798728,0.9374182190746264,0.0398345177062095,0.0285995986525238,0.3513042268645642,0.0478975168930517,0.1358671355576739,0.0352796072450296,0.3471582572194133,0.4135434944132863,0.0184810815636996,0.8580860450342345,0.7016446647528541,0.3619407865143212,0.1470950679315474,0.8663464910207476,0.0192362826354408,0.5290703071935003,0.0396652358973437,0.0561138525800957,0.855669210575722,0.0,0.0350128639976285,0.0277427029091172,0.0145070877644708,0.0,0.1650819248401901,0.487917872256838,0.0980705065249905,CP(=O)(O)CCC(N)C(=O)O,2,2.079008644,CP(=O)(O)CCC(N)C(=O)O
11559,0.4413982465577777,0.9364281343401007,0.0067578534808685,0.2606749232276545,0.4122331530508919,0.0118621935246749,0.0108660399265612,0.0059087712177403,0.3490068435906362,0.3159247244847777,0.0788555612468242,1.0,0.4353841900332044,0.3573966747853545,0.1384816469775591,0.9507686638033438,0.0,0.5266991365510192,0.0061313553995079,0.0280895348853616,0.8556387981740232,0.0192038120407299,0.0057422702402867,0.0984282247782216,0.0190096627068851,0.0096190975643118,0.0348050467227161,0.4880211684990487,0.0,CCC(=O)C=CC1=C(C)CCCC1(C)C,2,1.770492229,CCC(=O)C=CC1=C(C)CCCC1(C)C
9050,0.4422697835324816,0.7079537259124877,0.0104119242265286,0.2735938750945151,0.3981419379414462,0.0235816948864559,0.0082602122745947,0.0127756549743119,0.3417752255921493,0.3902967050907929,0.0664126991678798,1.0,0.4758212299714663,0.3596989589234385,0.1341610678718666,0.9620181308934672,0.0,0.4148491918433935,0.0094466694204486,0.0280895348853616,0.8565177559830413,0.0063445084526332,0.0123233789665576,0.0911322042974847,0.0048356959214902,0.0222143542724669,0.0348392780639094,0.4879543386400471,0.0,C=CCOC(=O)CCC1CCCCC1,2,2.525742309,C=CCOC(=O)CCC1CCCCC1
4284,0.5750391629628917,0.9396827768796276,0.0165561471921455,0.2437234995291356,0.4175709205100383,0.0243535917590549,0.0093205661911646,0.0246695102077275,0.3523988016662315,0.4378072174013706,0.0681714385393314,1.0,0.5288761423863635,0.3596549193487116,0.1319995138503054,0.9617879589504742,0.0,0.4297181933906417,0.0150212819453673,0.0782103887784373,0.8537353260803314,0.1124051784831823,0.0185259019090226,0.0501551291569527,0.017271424783737,0.1170662750667576,0.0347782578011817,0.4882160072481475,0.0770266299521237,C/N=C(\O)OC1C2(C)CCC(C2)C1(C)C,2,2.625939769,CN=C(O)OC1C2(C)CCC(C2)C1(C)C
467,0.5744186059473775,0.711598975399931,0.0776816643243136,0.3153168606882773,0.5130773115949684,0.1224814196097442,0.0042228230641044,0.1304482466769052,0.346828098502338,0.4258745739191368,9.134120781371808e-05,1.0,0.6770639727273531,0.3636598870721755,0.1718973926502103,0.9812282719234914,0.0621063867367626,0.5551307811068866,0.0704800560334763,0.1145268778211588,0.8563674448607292,0.0,0.0782679937822916,0.1335134614235713,0.0200968978089458,0.0,0.0349110369631602,0.4878636933253087,0.1521933776453019,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,2,2.15528746,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
2474,0.57471453546447,0.7125432366704484,0.0155149547694926,0.3168468876075709,0.4109220997315987,0.0235816948864559,0.0098881195389978,0.0178138843021044,0.3417156524913767,0.4124014396809674,0.0292568759261472,1.0,0.5661285829396122,0.3581851949764144,0.186830244463846,0.9548454132755968,0.0,0.4145523455064255,0.0140766150033224,0.1066898840498774,0.856520275138799,0.0103605389184842,0.019042282057937,0.1050508087338609,0.009937452469845,0.0046831970833925,0.034839290044128,0.4879542478219635,0.084690275650408,C=CC(=O)OCCc1ccc(CC)cn1,2,1.634,C=CC(=O)OCCc1ccc(CC)cn1
36,0.4422698787710462,0.9349723004282972,0.0104119242265286,0.2020043142189326,0.3819541330654888,0.0235816948864559,0.2093929872841333,0.014941773920967,0.3490906290842536,0.3936217445307387,0.0426353305938912,1.0,0.6497334296469918,0.3608535652606073,0.2243240534963093,0.9675367041252256,0.0021269069909714,0.4146021655799312,0.0094466694204486,0.0,0.8565196668457715,0.0,0.029006659326992,0.0456037057445697,0.0145070877644708,0.0,0.5909170531239806,0.4879543729277495,0.0,CCC(CC)C(=O)OCC(Br)(Br)Br,2,1.978753262,CCC(CC)C(=O)OCC(Br)(Br)Br
3550,0.4550744626221952,0.9363692286310036,0.011662938696332,0.2682666969779298,0.400255760323411,0.0250993269099694,0.0112811941370389,0.0053770360305218,0.352426647680222,0.3065484724707167,0.0579548632381597,1.0,0.4861511203933007,0.3569835120825202,0.1514307683149456,0.9487531812079544,0.0055595223406923,0.592777559525085,0.0105817065067078,0.0,0.8549306066477763,0.0078926759647591,0.0117564970905063,0.0912074114891395,0.0190096627068851,0.0060459814369954,0.0356772300431462,0.4824984785195445,0.0,CC(C)c1ccc(C(C)(C)OO)cc1,2,1.744346638,CC(C)c1ccc(C(C)(C)OO)cc1
7248,0.5958784717316921,0.7678616983087913,0.0208673964251073,0.324563212100754,0.5022166519831917,0.0,0.0113748981767665,0.0196045631700455,0.3491186859918049,0.4298067418538578,0.0205244918101572,1.0,0.5861461540538778,0.3568744320781163,0.2537617469640448,0.94831005732003,0.0,0.4858353669295399,0.0189328496255455,0.0265388823119662,0.8556892922929109,0.0556420431663579,0.0345723036907359,0.2257490121771278,0.1074657787921595,0.0279826416814537,0.0348054336748175,0.4880197612751447,0.2242044349598803,Cc1cc(-n2c(C)nc3ccccc3c2=O)n(-c2ccccc2)n1,2,2.244914553,Cc1cc(-n2c(C)nc3ccccc3c2=O)n(-c2ccccc2)n1
1772,0.4429682698816364,0.9410251999329068,0.0275817019339258,0.0293541327339381,0.434124146091612,0.0545053967942716,0.1359913421823906,0.0283120345835404,0.3457182052829955,0.4576344722935624,0.0175316273635084,0.8578265943562432,0.6888582254850909,0.3574605652209845,0.2033968469719819,0.844749427073468,0.0173037599914764,0.4459189745198994,0.0315583412654226,0.0584711077221143,0.8552680054794881,0.0088432731222457,0.0442852875178842,0.0732731466857112,0.0048356959214902,0.0060459814369954,0.1745503963379651,0.4879199649183368,0.0,CCP(=O)(OC)Oc1ccc(S(C)(=O)=O)cc1,0,5.541370157999999,CCP(=O)(OC)Oc1ccc(S(C)(=O)=O)cc1
12917,0.5742355797248047,0.93636900168234,0.0944872226291098,0.2525721794209693,0.6700474569674302,0.2042325448164237,0.0104555336498066,0.1892533973548897,0.341706520464324,0.4046035990262057,0.2823040686097741,1.0,0.5542986909785378,0.3578733019792491,0.1452696220402496,0.9530818217367396,0.1387856199928388,0.4129214281915028,0.0857276270181928,0.1960545483101349,0.8569887012435162,0.0522618619842911,0.1135371682186483,0.4623193409535223,0.5468914002139019,0.0174463933650688,0.0349313497006996,0.4878839338854427,0.0198034296581405,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,2,2.2629785680000003,CCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(OC3CC(C)(O)C(O)C(C)O3)C(N(C)C)C2O)C(CC=O)CC(C)C(=O)C=CC(C)=CC1COC1OC(C)C(O)C(OC)C1OC
6687,0.57473955093468,0.7119106624019023,0.0166234486034957,0.3615463620861436,0.3388082184791351,0.0118621935246749,0.0092913845712115,0.0110722843636215,0.3473657992491203,0.340223231856351,0.0103079165089854,1.0,0.6366369141716723,0.3586459938638792,0.2110546471942216,0.957187781451856,0.0,0.539057536442509,0.0150823440670964,0.1093899724043213,0.8556414899560503,0.0063445084526332,0.0187966807336889,0.0466574788514509,0.0072535438822354,0.0054076901935295,0.0348051361207242,0.4880208104470145,0.2476520732242752,CC(=O)Nc1ccncc1,1,2.484695546,CC(=O)Nc1ccncc1
9022,0.5735977495137223,0.7037156571316141,0.0207803004810071,0.2884691832211816,0.3131462271604935,0.0252681807945478,0.0054223998457897,0.0359596090204992,0.3524212595796746,0.2637193172515178,0.0385383564146769,1.0,0.5508484565311995,0.3623961038354001,0.0913836663624096,0.9752154867817698,0.0,0.665151066907528,0.0188538280562489,0.0572634389105794,0.7114604571561073,0.0,0.0176592015653123,0.0298114743736508,0.0036267719411177,0.0,0.0347445587965318,0.4882608176180329,0.1348015109288366,CC(O)CNCC(C)O,3,1.362321687,CC(O)CNCC(C)O
8486,0.4399111678027088,0.7069591699600652,0.00365407074566,0.3202249197229352,0.3491861812274848,0.011719501361781,0.009151708346392,0.0134201716986649,0.3473365278372786,0.2681288142335223,0.0394734512273189,1.0,0.4381044047802315,0.3588902549924101,0.1178610781917557,0.958067219193256,0.0,0.4980570718836261,0.0033153140209407,0.0,0.8532395478382275,0.0,0.0065300909790541,0.0209959365459228,,0.0,0.0347525435174031,0.4882404356915326,0.0,C=C(C)COCCC=CCC,2,1.748743029,C=C(C)COCCC=CCC
12739,0.9965967440447734,0.9361524147486352,0.0113541439854312,0.227060183622671,0.4386921848738424,0.0434494099844974,0.209253962448896,0.0101390340728975,0.352995943798975,0.5012568796180537,0.009205005846731,1.0,0.7859416198997943,0.3573531667447661,0.4732575446904957,0.9496453984302968,0.0176858145172782,0.5738222418613617,0.0103015391246565,0.0,0.9966646578774256,0.0534290731485759,0.0539079585017937,,0.1578272880352551,0.012526341759891,0.5909140113909556,0.4131277151893634,0.1507269510614239,Fc1c(Br)c(Br)c2nc(C(F)(F)F)[nH]c2c1Br,0,4.659998177,Fc1c(Br)c(Br)c2nc(C(F)(F)F)[nH]c2c1Br
332,0.4415751708018429,0.7584366422080406,0.0135157069617371,0.3221801479335341,0.4508358462972754,0.0237243870493498,0.0119393294273945,0.011754967018168,0.3489040830736274,0.3789904532546957,0.0197823962175663,1.0,0.4960293228111505,0.3565390685961794,0.2657725216287003,0.9464995466520908,0.0,0.5301070077030413,0.0122627107990158,0.0973549953177641,0.8558243220089322,0.0353174172904706,0.0119723533288176,0.2547329619328591,0.1510889036489713,0.0146828195105527,0.0348147630482846,0.4879715014725825,0.0,CCc1ccc2c(c1)C(=O)c1ccccc1C2=O,2,1.876755642,CCc1ccc2c(c1)C(=O)c1ccccc1C2=O
4307,0.5958584127483582,0.7627557520919768,0.0224034521665116,0.3109216927592921,0.5274147167929936,0.0353011962482369,0.0114133735087063,0.0551594129688761,0.3491136579869863,0.4207424632589885,0.0292568759261472,1.0,0.5808082952372113,0.3568968179882367,0.1916568017663741,0.9484517819068432,0.0,0.4014761227808684,0.0203265027567751,0.0286317194552897,0.8565445360103935,0.0517386747165087,0.0405158467137948,0.2553470484666414,0.0703176894610858,0.0233172581661823,0.0348413812888544,0.4879392439859313,0.1427907237721538,CCCCOC(=O)c1ccc(-n2nc(OCCN(C)C)c3ccccc32)cc1,2,2.58146722,CCCCOC(=O)c1ccc(-n2nc(OCCN(C)C)c3ccccc32)cc1
11409,0.5737717613457576,0.7672858734175717,0.0230408361210633,0.3160563509315529,0.5736261682145908,0.0237243870493498,0.0123100023666028,0.011754967018168,0.3489042018887298,0.3936090657716577,0.0613907930148442,1.0,0.5179432178301324,0.3565856373904951,0.2299634350489578,0.9467618413948066,0.0,0.5314798684266043,0.0209047969684452,0.0984393644576202,0.8558274424919144,0.0720933880563087,0.0258754003123129,0.4409210912848904,0.4343652328000411,0.0230503042285453,0.0348148692223981,0.4879715014724404,0.0723653467567035,Cc1cc(C)c(Nc2ccc(Nc3c(C)cc(C)cc3C)c3c2C(=O)c2ccccc2C3=O)c(C)c1,3,1.880381895,Cc1cc(C)c(Nc2ccc(Nc3c(C)cc(C)cc3C)c3c2C(=O)c2ccccc2C3=O)c(C)c1
11365,0.4422719264100636,0.7069630545392535,0.0104119242265286,0.2981233109050654,0.4571758178609632,0.0235816948864559,0.0073442930010046,0.0127756549743119,0.3473329839778816,0.3915215184758027,0.1531672077302894,1.0,0.4316844393716414,0.3609208549195854,0.101762668238976,0.968016875622824,0.0,0.4099016135716095,0.0094466694204486,0.0302896683678868,0.8565177809056583,0.0,0.0120640284503302,0.0250572868156203,,0.0,0.0348393240400278,0.4879542319345431,0.0,CCCCCCCCCCCCCCCCOC(C)=O,3,1.5789965819999998,CCCCCCCCCCCCCCCCOC(C)=O
5236,0.5958626599539112,0.7646803624627418,0.0242522615253666,0.2909231403549305,0.4664802021241029,0.0126340903972739,0.0107032236464416,0.0332968714133151,0.3490869299252431,0.4330718202970649,0.0399308759449039,1.0,0.5898724362792797,0.3574503876899971,0.1737354348680402,0.9510908308989816,0.0061817249767537,0.5070597270724746,0.0220039151595696,0.0249095518360074,0.8556884391448812,0.0422704088827978,0.0329755517556616,0.1210693948367459,0.0768312661215753,0.0221028133459301,0.0348067041366692,0.4880112107498421,0.1991113955977566,CCN(CC)C(O)c1c(C)[nH]n(-c2ccccc2)c1=O,2,2.571,CCN(CC)C(O)c1c(C)[nH]n(-c2ccccc2)c1=O
6578,0.4410995746930839,0.9378564568539156,0.0109622122369801,0.0212427528767311,0.3671619734446011,0.0335766908642588,0.1429069136421388,0.0327466968051777,0.3513586776932793,0.4280285492124738,0.0103079165089854,0.8901629901625363,0.6857541524419879,0.3637785061283817,0.1631127690910214,0.8269885752862774,0.006668792743928,0.5325686043184155,0.034083439593398,0.0873746114050403,0.8539570369141432,0.0,0.0382861563143955,,,0.0,0.1748349763460728,0.4882528147725447,0.0,CCSCCOP(=S)(OC)OC,1,3.487215702,CCSCCOP(=S)(OC)OC
3586,0.581579517194694,0.7301463332564524,0.0273797976998752,0.3466875059761919,0.3397011527746409,0.012180793724421,0.0106896270053137,0.0050394769050991,0.3473598246578392,0.4268267189296018,9.134120781371808e-05,1.0,0.7058237977752084,0.3574228645624004,0.2378284734899595,0.9510027202711672,0.0048868076169572,0.5244561353233329,0.0248415078752177,0.0779586980233016,0.9952007264080538,0.0115556796277628,0.023831879820753,0.0659836393778577,0.0072535438822354,0.0060459814369954,0.0349585925141033,0.4852884326969043,0.2354073562243006,Nc1cccc([N+](=O)[O-])c1,2,2.407881675,Nc1cccc([N+](=O)[O-])c1
5334,0.5960815423795871,0.7740841053220041,0.0278311130465765,0.3103058172733105,0.5522797327850716,0.0354438884111308,0.0112705728717745,0.0214085817312115,0.3472225502293584,0.4455864816965569,0.0292568759261472,1.0,0.5805189942685842,0.3572673710443421,0.2497089054686883,0.9501184343963466,0.0059250464290919,0.4612106801864856,0.0252509832797543,0.0280895348853616,0.8567554679091748,0.0582688567300929,0.0397607177526403,0.3888918975057688,0.1275459676320468,0.0346757872345031,0.0348498670853047,0.4879011547332488,0.0900381315384572,CC(=O)CCc1c(OC(=O)c2ccccc2)n(-c2ccccc2)n(-c2ccccc2)c1=O,2,2.264589774,CC(=O)CCc1c(OC(=O)c2ccccc2)n(-c2ccccc2)n(-c2ccccc2)c1=O
2360,0.4422741386804085,0.958750734715082,0.0227755893822126,0.2336064963183605,0.5592353532272532,0.0371303743192227,0.0109380476419114,0.0225914894434716,0.3472450416065623,0.4006499340320344,0.1753590977040846,1.0,0.4497614344806672,0.3576782596491703,0.137121464666508,0.9521524776644512,0.0112998879552949,0.5804376725500323,0.0206641403710421,0.0,0.8556599962874541,0.0846836401685053,0.0172662145469574,0.2402265239413924,0.0549293716364737,0.0435118134296321,0.0348402186310467,0.4879407167404047,0.0,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,2,2.358611476,CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1
1905,0.5882406206811057,0.9379872246030244,0.0211841089491082,0.2567469062126416,0.5469358259224679,0.0237243870493498,0.0109982917925098,0.0170437639821379,0.348924938129921,0.4017259323844476,0.0576803150518898,1.0,0.5537164113988426,0.3574504482457594,0.215948450342255,0.9510910306578734,0.0053748415262029,0.5283422688465558,0.0192202007866237,0.0520192371545402,0.8558456379924468,0.0715873323945554,0.0339145319183966,0.2988952010135734,0.0448841096828695,0.0369498184334277,0.0348150190819074,0.4879708987326794,0.1329222922272354,CCCCC1(CCc2ccccn2)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,2,1.963285056,CCCCC1(CCc2ccccn2)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
6105,0.4414173558156384,0.729584568835532,0.0067578534808685,0.2981340760402615,0.339655642293069,0.0118621935246749,0.066066278796676,0.0053620662121454,0.3473602658162273,0.3684424780577721,9.134120781371808e-05,1.0,0.6583267817980005,0.3572664012224821,0.3583328325377298,0.9499699864015008,0.0052035572827264,0.5552165506193536,0.0061313553995079,0.0463115495032625,0.8556412656981566,0.0115556796277628,0.0171561822911967,0.0912074114891395,0.0190096627068851,0.0060459814369954,0.2040105705454037,0.4880212126162321,0.0,O=C(Cl)c1ccc(Cl)cc1,2,1.7379228130000002,O=C(Cl)c1ccc(Cl)cc1
1812,0.996523648511842,0.9377245452854732,0.024386864348067,0.0202683831072023,0.4879733558389206,0.0671523117889666,0.1429423168727113,0.0243996550642077,0.3472156697880515,0.4922060336273052,0.0281539652638927,0.8713537604637394,0.8812345007408459,0.3572375503756124,0.2475542406840523,0.8264913970188007,0.0286282725542054,0.4259042392556368,0.0371760564645031,0.0814194620730189,0.9966670074458216,0.0106740152413517,0.0670221304881194,0.0744294276007062,0.0239506741958061,0.0052359735152472,0.2040017910578396,0.4131882186784562,0.0549653968966888,CP(=S)(OCCCCCl)Oc1ccc([N+](=O)[O-])c(C(F)(F)F)c1,1,3.695365285,CP(=S)(OCCCCCl)Oc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
13303,0.5958573900729245,0.9378709939299416,0.0284289079356281,0.0212416908321801,0.4961270653702699,0.0452961922260398,0.142906727205458,0.0299859155529618,0.3490449941751748,0.4894256673895299,0.0880453700803991,0.8612562876233627,0.67773261014818,0.3591682689793118,0.1629657426904406,0.826988801919592,0.006668792743928,0.3864502597592788,0.0408433756577647,0.0802838467786968,0.8557966609510385,0.015244543802489,0.0595546377922519,0.0692457654323305,0.0349164124699611,0.0031415841091483,0.174834666922862,0.4879891515742027,0.1111078209398246,CCCCCn1ncc(OP(=S)(OCC)OC(C)C)c(OC)c1=O,0,4.624,CCCCCn1ncc(OP(=S)(OCC)OC(C)C)c(OC)c1=O
9409,0.5815841543405107,0.76245384639173,0.0495536332864862,0.26667567513388,0.5259791132408255,0.0712063770220079,0.0111991825315114,0.0425940785765559,0.3468392644543027,0.4348231133864108,0.0394734512273189,1.0,0.6436059248432624,0.3571075169651035,0.2220836227081514,0.9494115533490184,0.0350428528922244,0.4062014148390187,0.0449596810402111,0.1266774300738429,0.9952022552931188,0.0233419171272157,0.0548698350785716,0.168141894281412,0.2486310773873676,0.0101017490821426,0.0349673799279264,0.4852830770896588,0.0900519514174682,COC(=O)C1C(C)=NC(C)=C(C(=O)OCC(C)=O)C1c1ccccc1[N+](=O)[O-],2,2.425197093,COC(=O)C1C(C)=NC(C)=C(C(=O)OCC(C)=O)C1c1ccccc1[N+](=O)[O-]
5396,0.5734013244187037,0.5067453982125402,0.0242562204319167,0.3215382904888905,0.2654883583347613,0.011719501361781,0.0036936664822496,0.0266521643844036,0.3524258177424204,0.2594800156032732,9.134120781371808e-05,1.0,0.5679333012844068,0.3639463394798315,0.0802377590535591,0.9827274824486272,0.0,0.4967022225913843,0.0220075070490831,0.0572634389105794,0.8532389190878255,0.0,0.0177031369988587,,,0.0,0.0347525381801587,0.4882403712858061,0.3038906885026021,NCCOCCN,2,2.034948396,NCCOCCN
10637,0.4413972034341236,0.739871693911284,0.0067578534808685,0.2753151239983239,0.3864689851085133,0.0118621935246749,0.1355730437903085,0.005233532342814,0.3473344913023556,0.3424800630052451,0.0197823962175663,1.0,0.5459159918049229,0.3568757018837707,0.2236193983649495,0.850752888018579,0.0,0.5447752082632596,0.0200678867118047,0.0,0.85563816796282,0.0103605389184842,0.0112649504859834,0.1215312348287954,0.0190096627068851,0.0060459814369954,0.1744982659164857,0.4880211994898958,0.0,CCc1ccccc1/C=C/C(=O)S,2,2.33,CCc1ccccc1C=CC(=O)S
10437,0.5748042021124962,0.9377850785731248,0.0177398602505987,0.2522816063656404,0.4696328802850764,0.0235816948864559,0.0111094580683946,0.0453974312958193,0.3490120182792806,0.4637059055088512,0.0368708219195856,1.0,0.5898724362792797,0.3571305541668896,0.1737354348680402,0.949476886820568,0.006048062309157,0.4618442594049246,0.0160952569098974,0.1388656266505999,0.8566167506422233,0.1057090941259694,0.0328827191098178,0.1263931039903919,0.0531290427330158,0.0769131111315583,0.0348394625776077,0.4879537596418845,0.1923387772950265,CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)C1N2C,0,4.787,CNC(=O)Oc1ccc2c(c1)C1(C)CCN(C)C1N2C
3180,0.575194277759697,0.9380715281953912,0.0148973653476909,0.2516963633398279,0.5104797522905038,0.0243535917590549,0.0119609551890722,0.0485087208682995,0.3524398821356652,0.3488243918614617,0.075043288940179,1.0,0.5280512723887073,0.3564179849678563,0.1622328106848306,0.9460168523245392,0.0,0.4458222010677559,0.0135162802392198,0.2141092321772564,0.8535870175303054,0.0767162727887053,0.0267875737474025,0.2266399008854595,0.0929893578341662,0.0349489412668441,0.0347607263440015,0.4881987649523844,0.1099391855141891,COC12CC(CO)CN(C)C1Cc1cn(C(C)(C)C)c3cccc2c13,2,2.631549032,COC12CC(CO)CN(C)C1Cc1cn(C(C)(C)C)c3cccc2c13
9682,0.5735222887398195,0.937859413929132,0.0188285595518517,0.0303664700820672,0.4089285943662872,0.0336788742236962,0.1357341377820429,0.0193013774200438,0.3417605167188162,0.5136470426373164,9.134120781371808e-05,0.8418652502294063,0.8242752690085602,0.359692451881078,0.243983222111645,0.8699380526768931,0.0076890528130231,0.4579179225985015,0.0206066701388265,0.0543553061850318,0.854631407830941,0.0,0.0499869342926879,0.016557912901218,,0.0,0.2040224625370124,0.4881260861540518,0.0821480017788444,C=CCNP(=O)(OC=C(Cl)Cl)OCCCl,0,4.07114824,C=CCNP(=O)(OC=C(Cl)Cl)OCCCl
4872,0.574229744545881,0.9377483116106,0.0049367564678635,0.2662007734057821,0.4749759805733813,0.011719501361781,0.0660274621273392,0.032559387698256,0.3528929246762275,0.324025165615925,0.0185727532186544,1.0,0.5452226727876264,0.3569651107188948,0.1950729662930058,0.948603532365088,0.0055595223406923,0.5048943449151206,0.0044790862233077,0.0506045201291112,0.8535988561257976,0.0154752559391633,0.0191492120489695,0.1471895315456201,0.0140064392381388,0.0130272794573251,0.2040017864530749,0.488240315117765,0.0592236592788553,CN(C)CCOC(C)(c1ccccc1)c1ccc(Cl)cc1,2,2.482634942,CN(C)CCOC(C)(c1ccccc1)c1ccc(Cl)cc1
6591,0.5743172782245096,0.9389784982466972,0.0164571745283952,0.0296361023538011,0.4010653270433547,0.02248664393561,0.1357377891690341,0.0431986314831382,0.3516254260734766,0.4220616926606095,0.0095658209163945,0.869998235335639,0.7609106898403443,0.3626927399764704,0.1779254237473689,0.8700537805272927,0.0076134091631542,0.5410888928395047,0.0184551283202528,0.1373423318253535,0.8541597917433854,0.0153169983529379,0.0454843070722587,,,0.0188495046548901,0.2040105752579875,0.4881488173906891,0.1863464840505946,O=P1(NCCCl)OCCCN1CCCl,1,3.261452537,O=P1(NCCCl)OCCCN1CCCl
9739,0.9956556011130158,0.9361133552941384,0.00365407074566,0.2365192735765271,0.3347116954935741,0.0225818538579053,0.0665596247517243,0.022946138865587,0.35242423664327,0.3740807659881858,0.0138964653492869,1.0,0.8051811140057835,0.3640093114924442,0.3138057385506786,0.9811456870335852,0.0159114201336937,0.5222772439079914,0.0033153140209407,0.0,0.9949605593487956,0.0,0.0344565176575501,0.0105399478433887,,0.0,0.2040351476736128,0.4132597198153477,0.0,FCCOC(Cl)C(Cl)(Cl)Cl,0,4.106253243,FCCOC(Cl)C(Cl)(Cl)Cl
10840,0.5815810664769858,0.9378702660958824,0.0291494289277301,0.0208923632521223,0.4575107351272363,0.0345652543005936,0.1429084377066833,0.0111470834149044,0.3473029287332849,0.434151700999393,0.0486632600608939,0.8836476728758842,0.7600719155771061,0.3572407813593899,0.2191781210460213,0.8270248135728725,0.0114799567110164,0.4389798337427792,0.0414970995492178,0.103848099426138,0.9952013105115068,0.0280821380245921,0.0518870552354517,0.1064307875249511,0.028336852384863,0.0138395559296488,0.1748346415376773,0.4852863189906609,0.1319013226689408,CCC(C)NP1(=S)OCc2cc([N+](=O)[O-])ccc2O1,1,3.3835166410000004,CCC(C)NP1(=S)OCc2cc([N+](=O)[O-])ccc2O1
5820,0.5737924555511549,0.7409466581109179,0.0266949068667234,0.3233218577318025,0.4891299589529475,0.0354438884111308,0.0110971613578412,0.0186843327950216,0.3485114017595287,0.4545224158615909,0.029998971518738,1.0,0.5897556710369857,0.3572198795705847,0.2076529421862569,0.9499597963563408,0.0117267629893352,0.3822964156017644,0.0242201109893859,0.024880933399369,0.8559967950948421,0.0207210778369684,0.0317348501974233,0.1941772579092128,0.076442660709053,0.012091962873991,0.034820043604146,0.4879641666705629,0.1100867613349281,CCOc1ccccc1NC(=O)C(=O)Nc1ccccc1CC,2,2.055177337,CCOc1ccccc1NC(=O)C(=O)Nc1ccccc1CC
9944,0.439762718485029,0.937858923262774,0.00365407074566,0.014559994701251,0.432908747170743,0.0111922302880862,0.1437333931302237,0.0181105909990994,0.3514748369599648,0.3153548867495507,0.0277482026646801,0.9248200020343658,0.704456277387731,0.3574705815619816,0.2403628895511187,0.8231132197704559,0.0054260711863822,0.520859333027093,0.0365402920206174,0.0992497149237501,0.8531460230262915,0.0125062767852494,0.0388156269491863,0.0726774560952651,0.0048356959214902,0.0060459814369954,0.2040017936110879,0.4882764172252936,0.0,CCOP(=S)(CC)SCSc1ccc(Cl)cc1,0,4.283934113,CCOP(=S)(CC)SCSc1ccc(Cl)cc1
4507,0.9965230748234368,0.9361518284815188,0.0113541439854312,0.2286853873120491,0.4278298645993056,0.032587057488373,0.2091795286652117,0.0101390340728975,0.3530514513518746,0.5010200615496767,0.009205005846731,1.0,0.8725377813180039,0.3573583599125817,0.4314770793096453,0.9501201622405234,0.0119117249191058,0.5732854516540529,0.0103015391246565,0.0,0.996616518033874,0.0503355446142821,0.0480672900202549,0.042623743686067,0.1100425340609896,0.0135230294167005,0.5908965428678014,0.4131886406821854,0.1602667219631466,FC(F)(F)c1nc2c(Br)c(Cl)c(Cl)cc2[nH]1,0,5.180039525,FC(F)(F)c1nc2c(Br)c(Cl)c(Cl)cc2[nH]1
5170,0.1401075501728106,0.7107685379741382,0.0,0.3581327803562572,0.3198848875664945,0.0,0.0111630928621957,6.257541731269304e-05,0.35258808844049,0.2905059485911304,0.0103079165089854,1.0,0.3889037053589472,0.3570705812758251,0.194526716823808,0.9491861609039606,0.0,0.600134473364824,0.0,0.0,0.5759905288909491,0.0063445084526332,0.0,0.0573864152797742,,0.0069812980203296,0.0027609346228326,0.7855319579716795,0.0,C/C=C/c1ccccc1,2,1.516,CC=Cc1ccccc1
9476,0.5732550980058153,0.9367966055642146,0.0170589283239969,0.2554891526372088,0.3544328206233847,0.0118621935246749,0.0088074107531957,0.006034055035829,0.3417548474047391,0.3417362826770724,0.0489479309358998,1.0,0.5092282641319439,0.3592610929092675,0.1187203278604878,0.959879615371066,0.0,0.5533467519519601,0.0154774519135791,0.0,0.8556441798553373,0.0,0.0112562682391907,0.0233287394257254,,0.0,0.03480515070078,0.4880207474540228,0.0963083401575167,C=CCC(CC)(CC)C(N)=O,1,2.58894644,C=CCC(CC)(CC)C(N)=O
3701,0.574104839731304,0.7119106624019023,0.02182149290366,0.3610641499253244,0.3388082184791351,0.0118621935246749,0.0106762099129834,0.0061593388539178,0.3473657992491203,0.3960821341698143,9.134120781371808e-05,1.0,0.6366369141716723,0.3574515812422478,0.2110546471942216,0.9510932384979892,0.0059863973747327,0.5847561689180268,0.0197984949982938,0.024880933399369,0.8556442362528611,0.0063445084526332,0.017814964893893,0.0521474068576111,0.0072535438822354,0.0069812980203296,0.0348052332135528,0.488020417502879,0.2291730954439304,NC(=O)Nc1ccccc1,2,1.58996236,NC(=O)Nc1ccccc1
4368,0.4423132140583725,0.9391806608530598,0.0264296601278726,0.2161271365953623,0.5301618248466431,0.0488498756810038,0.4201492529905748,0.0164210811358595,0.3491047095716784,0.4317031188363711,0.0083561779174827,1.0,0.653881489304972,0.3566901826001052,0.4118204870060695,0.8643563483929125,0.0055595223406923,0.4339980846825184,0.0239794543919828,0.1354909672263153,0.8566196004509573,0.0849500717474478,0.0480704592732563,0.2955479594887698,0.2525622614418815,0.0288672476074078,0.9999825411394948,0.4879329559641465,0.0,O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2c(I)c(I)c(I)c(I)c21,2,2.46766729,O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2c(I)c(I)c(I)c(I)c21
9875,0.4423455433739176,0.7524919871767303,0.0251786456580692,0.2869270342732366,0.4849696028839069,0.0480779788084048,0.0660274590021281,0.0171051647851753,0.347246450085842,0.4059891431546967,0.0287893285198262,1.0,0.6004712534352521,0.3568365454784025,0.275371100881022,0.9479389163829935,0.0117990747112911,0.3862105578315162,0.0228444173057236,0.0706502983327036,0.8558559209086398,0.0276213249900353,0.0300148227513864,0.272199128897747,0.1651722045256414,0.0104719470304945,0.204001787040485,0.4879093842436048,0.0,CC(C(=O)O)c1ccc2c(c1)OCc1cc(Cl)ccc1C2=O,0,4.421521666,CC(C(=O)O)c1ccc2c(c1)OCc1cc(Cl)ccc1C2=O
11951,0.9961137169128385,0.7624550693710053,0.0230408361210633,0.293285036902615,0.4963132911558295,0.0671737970338473,0.0660693244611568,0.0121308184724342,0.3489164572824628,0.4247799748406338,9.134120781371808e-05,1.0,0.8364406444466624,0.3572474462212853,0.3521589544143712,0.9500213442106544,0.056084343670649,0.563756123517039,0.0209047969684452,0.0,0.9956590810520164,0.0341877075305018,0.060132438255371,0.1203247220849404,0.1886111129071661,0.0091629536516826,0.204010582697885,0.4132078382547064,0.10437322677103,O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(F)c(Cl)c1F,3,1.70599136,O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(F)c(Cl)c1F
10291,0.9956566927348788,0.766885834802402,0.0395415586215087,0.2779830253355284,0.5540912283318803,0.072346318574402,0.0118318141002221,0.0461494272037281,0.3472041982948984,0.4016400158507856,0.1051342625610129,1.0,0.5794824443230151,0.3566614582630499,0.1785134510793917,0.9472486786445494,0.0244156796606646,0.4933742477214411,0.0358757924606238,0.1327802215457024,0.9951932252062377,0.0241022686424263,0.0418537852955184,0.352098352552479,0.2477420033566126,0.0090878071708558,0.060828800617389,0.4132594143828422,0.0391235421981257,COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c1-c1ccc(F)cc1,1,3.043247,COCc1c(C(C)C)nc(C(C)C)c(C=CC(O)CC(O)CC(=O)O)c1-c1ccc(F)cc1
1375,0.5741228506219038,0.7482649184037483,0.0379817494408044,0.2646749653178415,0.537764232151797,0.0599401723330797,0.0109797408520458,0.0593271996450157,0.3472194788946449,0.4231854235851628,0.1130324126508627,1.0,0.5751503707718338,0.3572466405422353,0.1717333876984606,0.9500473364765984,0.0239161789158849,0.4114405889174851,0.0344605879923133,0.0264315859727644,0.8566577202593749,0.0599185478891429,0.043766449350174,0.2816813745226461,0.1490864098397838,0.0685695555452883,0.0348633496808462,0.4878636102391832,0.0890218595121542,CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(C(=O)O)CC2CCCC21,3,1.619633774,CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(C(=O)O)CC2CCCC21
6023,0.4402908773646583,0.5111352619379916,0.0109622122369801,0.3214919851737134,0.3490461679268912,0.035158504085343,0.0040531829989827,0.0401353642613694,0.3524254231748892,0.2916687863216916,0.0205244918101572,1.0,0.4980939568476694,0.3637403632758044,0.0986861573578636,0.981608347023248,0.0,0.4933221795112881,0.0099459420628221,0.0578070073658518,0.8535642685427646,0.0,0.0193807779834413,,,0.0,0.0347724830595491,0.4881885704013196,0.0,CCOCCOCCOCC,3,1.380246045,CCOCCOCCOCC
13264,0.5750583933095992,0.9361516181168597,0.0099962390387774,0.1161769393404707,0.5038576726601289,0.0,0.1357737433609336,0.0153396575690732,0.3524256258837261,0.3376580540945891,0.0763857252661735,1.0,0.5347857245386803,0.3569933964137749,0.1910923972702237,0.8477986380806398,0.0,0.5360773041309252,0.0272444819597348,0.0522770223926707,0.7173216353392953,0.015187781574879,0.0270888394813767,0.1657792722117474,0.0215683802248714,0.011453671630525,0.1745148410223421,0.535339096198051,0.1018363609073515,CCCCS/C(=N/c1cccnc1)SCc1ccc(C(C)(C)C)cc1,2,2.14,CCCCSC(=Nc1cccnc1)SCc1ccc(C(C)(C)C)cc1
10673,0.4427793372514399,0.9396292159261264,0.0135157069617371,0.0298408893366847,0.2082782778593159,0.0208265225705754,0.1361044624112438,0.0148958639436175,0.3447212664488382,0.4074226439165471,9.134120781371808e-05,1.0,0.8400153068650337,0.3674396699913513,0.2664346128661005,0.8457801481711006,0.0089837143566139,0.5411097403797287,0.0152727142113108,0.046732858097674,0.8550155024247108,0.0,0.0228430957525257,,,0.0,0.2040283795067263,0.4879911942130155,0.0,CS(=O)(=O)Cl,1,2.7472526060000004,CS(=O)(=O)Cl
12601,0.5763574863913299,0.751799791478407,0.0149686256655911,0.29462393213337,0.4147484810607846,0.0,0.0660690591585918,0.0101390340728975,0.3545202965712821,0.3527773355721423,9.134120781371808e-05,1.0,0.6816231536964513,0.3574459755973877,0.3183385315573385,0.9507665902207784,0.0,0.5486187366682773,0.0135809342504624,0.0542193706370654,0.7183124690560224,0.0225375006214616,0.0320371979955484,0.0991712653390299,0.0479013483916122,0.009424752327445,0.2040105743320329,0.5351866149218104,0.2542866683590533,Clc1cccc(Cl)c1Nc1ncccn1,2,1.7064375,Clc1cccc(Cl)c1Nc1ncccn1
969,0.4404846161737232,0.7059496035775027,0.0172291613056473,0.2838881144034212,0.4005082245766674,0.0468780054471241,0.0058094593190143,0.0524761808765935,0.6470754684045742,0.327425008364656,0.0370541652294952,1.0,0.5324292206495541,0.3620549169835875,0.1340534963092309,0.973486625658436,0.0,0.4959144188107324,0.0156319031626587,0.0578070073658518,0.8538050401033999,0.0126890169052664,0.0256890976965894,0.0572242373014478,0.0016118986404967,0.0148095695149779,0.0347825189622083,0.4881899709737159,0.0,C(CCOCC1CO1)COCC1CO1,2,2.194290005,C(CCOCC1CO1)COCC1CO1
1440,0.574188855970734,0.9361460079436216,0.0506858805597893,0.1172481477865703,0.5496723432711791,0.0708877768222617,0.1356452716489776,0.053249674483633,0.3488812597292555,0.4660502043645594,0.066717779558947,1.0,0.6626047463734903,0.3572443399770844,0.2061667289978625,0.8493884379864703,0.0530223910982393,0.4446493172269575,0.0550744419101668,0.0251673370741379,0.8571128972480029,0.0922979642171395,0.0636261095431358,0.1713639134771748,0.1798074416217274,0.0840249613992311,0.1745017034631037,0.4878825828345855,0.1183743757824939,CC1=C(C(=O)OCOC(=O)C(C)(C)C)N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1,2,2.062149354,CC1=C(C(=O)OCOC(=O)C(C)(C)C)N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1
3250,0.4426001932711945,0.7082303493842735,0.0208238484530572,0.3036379883925603,0.4751394293309866,0.0471633897729119,0.0069084792923991,0.0254887345313112,0.3488704354452208,0.3935004122794943,0.1342182483131277,1.0,0.4813937836760906,0.3613919427710643,0.1172174662388172,0.9702472923347092,0.0,0.409496328010372,0.0188933388408972,0.0561790697707233,0.8568318617363716,0.0,0.0248696144671702,0.0825117714765552,0.0029014175528941,0.0,0.0348577851424415,0.4878635274696384,0.0,CCCCCCOC(=O)CCCCC(=O)OCCCCCC,3,1.497530269,CCCCCCOC(=O)CCCCC(=O)OCCCCCC
4127,0.5732445870005785,0.5074894767349901,0.0139551455887883,0.3119257310083743,0.2654883583347613,0.011719501361781,0.0074243743272125,0.0133573699008581,0.3417798493470321,0.3184503314328168,0.0095658209163945,1.0,0.5497830463647148,0.3604081076873622,0.1057015437733154,0.9653831020232828,0.0,0.3735332583174897,0.0126614105350119,0.0,0.8533586589752901,0.0,0.0119917300313616,,,0.0,0.0347525937436329,0.4882403672043397,0.151945344251301,C=COCCCN,2,1.944263753,C=COCCCN
8765,0.4395941139904362,0.9375334959320262,0.016017735901344,0.2637494415155702,0.4744737658210979,0.0252681807945478,0.0661502229868854,0.0103867997195363,0.3540004536300589,0.3795618736906188,0.0285147803335563,1.0,0.6476066023612945,0.3568641471722932,0.3040399791229222,0.9479434380808812,0.0053748415262029,0.6079071871748084,0.0145327849715342,0.0236892679203112,0.7124191860187994,0.0341880341880341,0.0349736822358636,0.1538557030548226,0.1256954949941451,0.0090689721554932,0.2040281612762111,0.4882607460875193,0.0,CC(C)(c1cc(Cl)c(O)c(Cl)c1)c1cc(Cl)c(O)c(Cl)c1,3,1.692459625,CC(C)(c1cc(Cl)c(O)c(Cl)c1)c1cc(Cl)c(O)c(Cl)c1
10304,0.5769672880972208,0.753943010673412,0.0343316376016944,0.3291200386124039,0.4260351039370654,0.0126340903972739,0.0093064737941976,0.0386723993631397,0.3526073554520461,0.407159096581459,0.0103079165089854,1.0,0.644277381744642,0.3587097773380178,0.1997256418818131,0.9571989241380298,0.0,0.5466213256675536,0.0311488658608861,0.0286317194552897,0.7189799674952942,0.0305583032697751,0.0395708405140424,0.0858524925909305,0.0349164124699611,0.0097955660308411,0.0347353334293429,0.4883120059354425,0.3990612239170664,C/C(=C\CNc1ncnc2nc[nH]c12)CO,3,1.641965636,CC(=CCNc1ncnc2nc[nH]c12)CO
9817,0.5766833541503222,0.7542941126266797,0.0753538272729072,0.0574849357495898,0.5945432979924861,0.0462523591967217,0.1390748834188898,0.0765650102669504,0.341623971298695,0.3990055796558687,0.0792213143094544,1.0,0.7020210762191865,0.3591163793975564,0.202620823081197,0.8349719024934278,0.0221859842796893,0.2597969303108679,0.0865429859377525,0.2518398256938808,0.995034481701227,0.0323859843376568,0.102331724752988,0.2488110833488075,0.1180310162260386,0.0062831682182966,0.1753681555202309,0.4879709898740209,0.2360962383780839,CC(=C(CC[S+](C)[O-])SSC(CC[S+](C)[O-])=C(C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N,2,2.640090363,CC(=C(CC[S+](C)[O-])SSC(CC[S+](C)[O-])=C(C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N
6584,0.9956566636591055,0.959986703424646,0.0392446406302579,0.2342058893804989,0.5763944399918,0.0942415275527661,0.010851112275414,0.0592135624040801,0.3471807962420385,0.4057597989443111,0.1497197382186754,1.0,0.5644895545024545,0.3575772018796258,0.1859715531860904,0.9515928612729404,0.0581545266319473,0.4192290499154035,0.0356064007471129,0.1597366753820691,0.9951933127812675,0.1653418729072292,0.0497542282589906,0.2872756070954292,0.0972940224621138,0.1052361225416554,0.0608288034345028,0.4132593764592861,0.0,CC(=O)OCC(=O)C12OC3(CCCC3)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C,2,2.157136294,CC(=O)OCC(=O)C12OC3(CCCC3)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C
407,0.5742516289596169,0.7272798541602336,0.0093232249252756,0.3138444438507587,0.4643844195260616,0.0118621935246749,0.0111658631074517,0.049020527641238,0.3491597663124955,0.3308082946254538,0.0292568759261472,1.0,0.5197749648395479,0.3570789484807568,0.1638791588798533,0.9492281450076908,0.0,0.4986238310245015,0.008458899804242,0.1712481321618102,0.8556512930688567,0.0157544502136308,0.0205573386701137,0.097803574920025,0.0018133859705588,0.0178640646069215,0.0348051493077324,0.4880207400263225,0.1384321837873631,CCCC(=O)N1CCN(CC=Cc2ccccc2)CC1,2,2.698797846,CCCC(=O)N1CCN(CC=Cc2ccccc2)CC1
9367,0.441017439810083,0.937864903507875,0.0109622122369801,0.021242323990115,0.4346367308909953,0.0335766908642588,0.1429066724481767,0.0134201716986649,0.351617843328345,0.4689851230502026,0.0205244918101572,0.872957274954875,0.7680235172494642,0.357457675692692,0.2508742360504798,0.8269888361440069,0.006668792743928,0.4500803228794621,0.0249959591242973,0.0736249279972287,0.8541190958965195,0.0161929921688284,0.0446913481325492,0.0774002202400572,0.0239506741958061,0.0052359735152472,0.2040105843040865,0.4882697014300106,0.0,CCOP(=S)(OCC)Oc1ccc(Cl)cc1Cl,1,3.154136062,CCOP(=S)(OCC)Oc1ccc(Cl)cc1Cl
4486,0.5769773606198345,0.9368658693730711,0.0107009244046794,0.2591279337371077,0.5425483548354378,0.0,0.0126411432463752,0.0248638098914518,0.3253938053801713,0.3390649763960129,0.088330040955405,1.0,0.4472060704328271,0.355834554904628,0.1703383118743034,0.9431449710505568,0.0053748415262029,0.5034973154921099,0.0097088773549325,0.0858951583658691,0.7231032938678795,0.0208601163312768,0.0131565181066991,0.2928984489086092,0.0436071387703265,0.0112819549522427,0.017783012282618,0.5348755328384696,0.0798861366497441,CC(C)=CCN(CC=C(C)C)CCC(C#N)(CC=C(C)C)c1cccc2ccccc12,2,2.714578067,CC(C)=CCN(CC=C(C)C)CCC(C#N)(CC=C(C)C)c1cccc2ccccc12
10869,0.5740528397530167,0.7372598907808491,0.0080405392030721,0.3337267097101002,0.3866527307348459,0.0118621935246749,0.0109081511094653,0.0242192931670989,0.3491568855353774,0.3620248288146579,0.0205244918101572,1.0,0.5281429984881401,0.3572657363370263,0.1694896632952727,0.9501223843256232,0.0,0.5012057790973014,0.0072951276018749,0.0816021877400204,0.8556554859835392,0.0051802694592421,0.0128610119625251,0.0821475354546268,0.0145070877644708,0.0069812980203296,0.0348051296460729,0.4880208375792867,0.1011867138222774,CCN(CC)C(=O)c1ccccc1,2,1.704510849,CCN(CC)C(=O)c1ccccc1
2686,0.5751299196642299,0.7098695985555943,0.0154041053860923,0.3714553180473093,0.273497521298272,0.0,0.0092726802744076,0.0051008047451051,0.3548210810227134,0.3201976024700086,9.134120781371808e-05,1.0,0.5691256524531575,0.3586769480557903,0.2042675853394959,0.957287983161252,0.0,0.554068312220614,0.013976042096945,0.0271096853185327,0.715178665494176,0.0089724899003046,0.0123350955877741,0.0277427029091172,,0.0054076901935295,0.0176034731783225,0.5353845815256973,0.3316932427968982,Nc1ccccn1,1,2.67263808,Nc1ccccn1
1552,0.5886899255647726,0.9365829939888668,0.025835824145371,0.2602035375158592,0.4821612084479724,0.0244962839219488,0.0660274250967506,0.0337199018840258,0.3491081063036356,0.4361991962112659,0.0673376712917858,1.0,0.6428269564552999,0.3572587760546496,0.202169370962926,0.9499961503190848,0.0059863973747327,0.5403065717918838,0.0234406709649611,0.099388318820845,0.8556665815106237,0.0533715956315506,0.0383402028106716,0.1348525050577612,0.0404746742252927,0.0284716651007616,0.2040017869819204,0.4880119811777423,0.1771860028514605,CCC1=NN(C(=O)/N=C(\O)c2ccc(Cl)cc2)C(C)(CC)C1,2,2.1096568280000003,CCC1=NN(C(=O)N=C(O)c2ccc(Cl)cc2)C(C)(CC)C1
8666,0.5742292435443745,0.728161870002896,0.0116946099487321,0.3204297238770917,0.3504601791089561,0.0235816948864559,0.0091128245097411,0.0385936691145792,0.3470441977109853,0.4119888755591714,0.0103079165089854,1.0,0.5636621810776156,0.3588629117612383,0.1280938887091161,0.9578427725556844,0.0,0.4158095777385273,0.0106104416228156,0.05301269798274,0.8565234988581728,0.0,0.0188197226978593,0.0177260087169334,0.0145070877644708,0.0,0.0348392710073009,0.4879543018097537,0.1127122954599976,C=C(C)C(=O)OCCN(C)C,2,1.864656411,C=C(C)C(=O)OCCN(C)C
6413,0.5741385859607762,0.7377657559113827,0.0049367564678635,0.2722304889005937,0.4942784460164254,0.011719501361781,0.0113925419237448,0.0305258283659999,0.3548496614365898,0.3207314120842967,0.0738336459412671,1.0,0.4850180323294981,0.3570385595896295,0.1877153072664497,0.9490178917376136,0.0,0.5053683000862735,0.0044790862233077,0.0528631719455289,0.8534789126500144,0.0529347731372133,0.0141241335630931,0.3078595587907511,0.0807319293808062,0.0624949472264373,0.034752628740787,0.4882403018849439,0.0585420064303305,CN1C2CCC1CC(OC(c1ccccc1)c1ccccc1)C2,2,2.51462828,CN1C2CCC1CC(OC(c1ccccc1)c1ccccc1)C2
6111,0.5764519557311856,0.9356507367443772,0.0256418377244205,0.0276665701021923,0.4694275947929368,0.0335988353086106,0.640965559200898,0.0262844179773774,0.3418360556142226,0.7694285582443682,0.0898142321405868,1.0,0.6241701955296901,0.3604377521623255,0.1546578142775882,0.4909010081513075,0.00873915549145,0.4741756407409337,0.0232646683788006,0.0249330279461046,0.8550761069445647,0.0,0.0475569117623989,0.0414000932684704,0.0072535438822354,0.0,0.139924314535802,0.4877820718937781,0.1767924980846921,C=C[Si](ON=C(C)CC)(ON=C(C)CC)ON=C(C)CC,2,1.921360331,C=C[Si](ON=C(C)CC)(ON=C(C)CC)ON=C(C)CC
7190,0.5740531147494858,0.7275127466674302,0.0116946099487321,0.3172582407072665,0.4455835501200829,0.0235816948864559,0.0112688583353375,0.0375768894484511,0.3491635064354677,0.3409166061665207,0.0197823962175663,1.0,0.5417199996488489,0.3570083354213068,0.1822200120987721,0.9488810134922806,0.0,0.4943283777843347,0.0106104416228156,0.085352973795941,0.8556625772875138,0.0115247779118753,0.0197897538165115,0.1385708991522688,0.017271424783737,0.0169158592662294,0.0348068672676391,0.48801001442136,0.0760592891085697,CC(=Cc1ccccc1)CC(=O)N1CCOCC1,2,2.389736497,CC(=Cc1ccccc1)CC(=O)N1CCOCC1
10428,0.5736707364891591,0.7660324429586455,0.0462994121023773,0.2799485027069412,0.538225341222244,0.0707450846593678,0.0660861023392771,0.0383270979063992,0.3471584968071348,0.4644700048525207,0.0484803835295788,1.0,0.6921891765670943,0.357050560345212,0.2301561937150081,0.948877544969708,0.0298308925462288,0.4094978167231323,0.0420071478601317,0.0249231630973783,0.8571718727422041,0.029131413609085,0.0607443347284912,0.1678153315025625,0.3156605555848625,0.0091629536516826,0.2040106144382161,0.4878601032239237,0.0780827913713014,COC(=O)C1=C(C)NC(COC(N)=O)=C(C(=O)OC(C)C)C1c1cccc(Cl)c1Cl,2,1.961240694,COC(=O)C1=C(C)NC(COC(N)=O)=C(C(=O)OC(C)C)C1c1cccc(Cl)c1Cl
1973,0.3447092450361164,0.760144646848414,0.0,0.2911957572093716,0.4045036153271314,0.0,0.0660643954537263,6.257541731269304e-05,0.3524454334056714,0.3300677968297753,0.0174442522828825,1.0,0.5163339811206057,0.3557859102736816,0.2798432249914015,0.9428881287546644,0.0,0.5560602569368511,0.0,0.0514471734594843,0.6059754232858778,0.0222733964948232,0.011586584593441,0.1900158944099712,0.0575264994862477,0.0105804675147421,0.2040105715007611,0.7834709163104414,0.0,ClCc1ccc(CCl)c2ccccc12,2,1.808342177,ClCc1ccc(CCl)c2ccccc12
10465,0.5740441301148038,0.7051142249422191,0.0129456244185355,0.3193503204986941,0.3503624522210136,0.0243535917590549,0.0040931236836998,0.050062316464592,0.3524254114996373,0.2861078562459412,0.0205244918101572,1.0,0.5260209583796367,0.3635952939639622,0.0920608183189142,0.9814799386173596,0.0,0.4980446711433113,0.0117454787090749,0.0286317194552897,0.8532393290559781,0.0,0.0191668980700352,,,0.0,0.0347571255497518,0.488212912639976,0.1194806812081634,CCN(CC)CCOCCO,2,1.821,CCN(CC)CCOCCO
12868,0.5736999559576963,0.9378617010347604,0.0292404837783804,0.0307414292282323,0.3957274904688825,0.0567332980364574,0.1357304498112211,0.0275328171592428,0.3489949121500401,0.5696155966303553,0.0103079165089854,0.837519170017128,0.6964443641176132,0.3592252247400775,0.1616675572324332,0.869821549649853,0.007764696462892,0.4638435990058232,0.0300533395592751,0.1196202392786927,0.8557977653826461,0.0,0.0436791688995798,0.0258174941318504,0.0072535438822354,0.0,0.1650821884388758,0.4879583171107049,0.0821854485126891,CNC(=O)C=C(C)OP(=O)(OC)OC,0,4.093353578,CNC(=O)C=C(C)OP(=O)(OC)OC
2669,0.591142821421127,0.7051626261757739,0.0129337476988855,0.3023426539326619,0.3189023366067799,0.0,0.0064531957856948,0.0183580028414777,0.3418456125026319,0.2390817028057853,0.0379892600421372,1.0,0.5884086857234758,0.3614698349661536,0.1267500255122289,0.9707029374873398,0.0,0.5630187344294727,0.0117347030405344,0.0572634389105794,0.8585999138622629,0.0063445084526332,0.0191646544025554,,,0.0,0.0349000357599586,0.4858770207669765,0.2806070241233188,O=NN1CCCCCC1,1,2.581464049,O=NN1CCCCCC1
8813,0.4422718295438417,0.9365857499482332,0.0227755893822126,0.264821367037524,0.4457885760082515,0.0371303743192227,0.0116017633704673,0.0164210811358595,0.3472252015968012,0.4231082739335547,0.0773713700616424,1.0,0.5008531851771104,0.3567327748292348,0.1568399476148902,0.9474744382661188,0.0059250464290919,0.5859186584790789,0.0206641403710421,0.048677497658882,0.8556592682978047,0.0125877913025134,0.0172631269594198,0.0785322141342744,0.0737783374074686,0.0045344860777466,0.0348401392662888,0.4879408624665515,0.0,CC(C)(C)c1cc(C(=O)O)cc(C(C)(C)C)c1O,2,2.248077369,CC(C)(C)c1cc(C(=O)O)cc(C(C)(C)C)c1O
3975,0.5741401731605891,0.726440476335676,0.0092915536728755,0.261605414995581,0.269368765127937,0.0126340903972739,0.136003714578404,0.0284739644216699,0.3473126652411358,0.3067549262407408,9.134120781371808e-05,1.0,0.7486528021960762,0.3669273269219263,0.202568273559126,0.8435038556778848,0.0,0.5096788437729385,0.0338930694491837,0.0308318529378149,0.7129901760257268,0.0,0.0233564881055563,0.0064543735329626,,0.0,0.1745251831095168,0.4883122698370332,0.178357787254985,CN(CO)C(=S)S,2,2.366593887,CN(CO)C(=S)S
2915,0.4399153461726364,0.5053384601487213,0.00365407074566,0.2909594155327709,0.2363822512865371,0.011719501361781,0.0660242921388596,0.0126853810771745,0.3417796831515977,0.3206835666380307,9.134120781371808e-05,1.0,0.6131277573541919,0.3604081610607014,0.1713198086539225,0.965383725332636,0.0,0.375030204170836,0.0033153140209407,0.0,0.8533585921804934,0.0,0.0119094021417303,,,0.0,0.2040017797391838,0.4882404232784567,0.0,C=COCCCl,1,2.66583377,C=COCCCl
1991,0.4405166492879193,0.9376355424545084,0.00730814149132,0.0202695165413896,0.2707471917108931,0.0223844605761725,0.1429420633036986,0.0211743238640398,0.3502677456307361,0.3445146948658229,9.134120781371808e-05,0.9167078421684196,0.6993778973314421,0.3673270289446085,0.1568479641241369,0.826491245718039,0.0064435405345243,0.5140416890108344,0.0216806451033566,0.0913642673622128,0.8535432711160059,0.0,0.0246138327142983,,,0.0,0.1748346482208822,0.4882538887017251,0.0,COP(C)(=S)OC,1,2.669453254,COP(C)(=S)OC
11046,0.5738308229445372,0.7166017663666394,0.0266949068667234,0.332037063131102,0.4233064871820492,0.0354438884111308,0.0106926334683753,0.0193180064461744,0.3488291568996214,0.4636812053758488,0.0197823962175663,1.0,0.6377172580016683,0.3574387558930528,0.193389515040876,0.950990867791638,0.006048062309157,0.4622876059747355,0.0242201109893859,0.1103412035345119,0.8566710966740606,0.0103605389184842,0.0309655801992942,0.101744805634484,0.0287632497431238,0.0060459814369954,0.0348440385864406,0.4879124161902889,0.1504802277131258,CCC(=O)Nc1cccc(OC(=O)NC)c1,2,2.346830045,CCC(=O)Nc1cccc(OC(=O)NC)c1
10777,0.5759826960353245,0.744317924918939,0.0164571745283952,0.115436934653817,0.4066282074719253,0.0,0.135873062610777,0.01517726340069,0.6253233376627956,0.3696149110829397,9.134120781371808e-05,1.0,0.6422901554085036,0.3573645612059241,0.3066685659103709,0.8451208921016508,0.0,0.55522789577925,0.0250749806935938,0.0235364677219564,0.716965414409719,0.0472241466335472,0.027136454618384,0.1120540541745022,0.0479013483916122,0.0260471640418445,0.1745125476671289,0.535215365243097,0.2756410812441757,c1ccc2[nH]c(-c3cscn3)nc2c1,2,1.890444757,c1ccc2[nH]c(-c3cscn3)nc2c1
11256,0.5736091982501621,0.9365842858632611,0.0195292860112037,0.2578215902953144,0.4561675296471565,0.0244962839219488,0.0660857302527422,0.0111961671869409,0.3491169222892373,0.3789460701854679,0.0576803150518898,1.0,0.6421913185983293,0.3574306357625056,0.2158947855208966,0.950643598808664,0.0,0.5519575292016994,0.0177187909699897,0.0236892679203112,0.8556469024128597,0.0303621767638582,0.0301028896977472,0.1121845709456294,0.0701041921780055,0.0237726812063704,0.2040106053808575,0.4880122520061575,0.0664472620283051,CC1(C(=O)Nc2ccc(O)c(Cl)c2Cl)CCCCC1,2,1.826986884,CC1(C(=O)Nc2ccc(O)c(Cl)c2Cl)CCCCC1
4782,0.9958154782961256,0.7669029323441501,0.0191215186365525,0.2860297949852906,0.4781291470957767,0.0453063998787046,0.0116811049821036,0.0173924676856315,0.3489014160316002,0.4560756684498467,0.0381721365734523,1.0,0.6820567915469911,0.3565573974780088,0.245110168640835,0.946679240705516,0.0228617647559016,0.4145271617976637,0.0173488263501014,0.1036435761460068,0.9953759286009948,0.0608636378048751,0.0373901267515177,0.2063578135400157,0.156047894682734,0.0394062853862627,0.0608381138711955,0.4132060853418164,0.0664227085912349,CCOC(=O)c1cn(C2CC2)c2cc(F)c(F)cc2c1=O,2,1.923198114,CCOC(=O)c1cn(C2CC2)c2cc(F)c(F)cc2c1=O
2853,0.5958581721680971,0.9378694465589404,0.021120766444308,0.0157227659700282,0.46263349482007,0.0223844605761725,0.143706264484313,0.0222903377461576,0.3490024990146707,0.41744686680882,0.0676432184614475,0.8845143499624738,0.7953010169413413,0.3592208914698167,0.2142941012444594,0.8235014245496356,0.0056513233957859,0.4976586280824009,0.043300228084984,0.0265388823119662,0.8557098174445046,0.0161929921688284,0.0587723121618484,0.0482324953197502,0.0165494990007842,0.0036275888621972,0.2040017927890938,0.4880011947319178,0.1316893150349592,CC(C)OP(=S)(OC(C)C)SCn1nc(Cl)ccc1=O,1,3.273716279,CC(C)OP(=S)(OC(C)C)SCn1nc(Cl)ccc1=O
8349,0.5818494108126575,0.758390410899221,0.0341574457134939,0.3232172368852626,0.3879518103183084,0.0243615874488421,0.0109682041357719,0.0100163783928855,0.3468490129150384,0.5311438315458833,0.0103079165089854,1.0,0.7291038321368138,0.3571845655135612,0.2607911864350137,0.9498237057087194,0.0210640505901677,0.525660935297843,0.030990822722293,0.0508776311414073,0.9953569849725188,0.0128886858791925,0.0360909232548498,0.0591963696329168,0.0345428495674741,0.0052359735152472,0.034977495216766,0.4852274066982643,0.1938829961086754,Cc1cccc([N+](=O)[O-])c1[N+](=O)[O-],2,2.300875033,Cc1cccc([N+](=O)[O-])c1[N+](=O)[O-]
5940,0.574229006983191,0.7033568162117634,0.0012826857222035,0.2995320920960879,0.3794838233348095,0.0,0.006997844226985,0.0258805895575799,0.3524240717507144,0.198134747680329,0.0861037541776324,1.0,0.4040582315462744,0.3610585850553717,0.0829474313437574,0.9686955737139334,0.0,0.5306675597103732,0.001163772202367,0.0,0.7117720449235602,0.0,0.0065966375589099,,,0.0,0.0175200664678495,0.5355400662492419,0.0955149638831228,CCCCCCCCCCN(C)C,2,1.828513715,CCCCCCCCCCN(C)C
11762,0.6089470723575452,0.768267544348451,0.0470357687206793,0.3211133022045667,0.5576064758367061,0.0362157852837298,0.0119958814563663,0.048441437499232,0.3473484137427984,0.4346935289336333,0.0199652727488814,1.0,0.6384727931397397,0.3565419107224041,0.2579512674710634,0.9466142605410643,0.0059250464290919,0.4098619135724419,0.0426752393096388,0.024338748829441,0.8556763348616475,0.0720847408914619,0.0592749189701019,0.3855461732108097,0.1596915349870732,0.0316927471850943,0.034840659405074,0.4879379806106332,0.2353372010867198,CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1,2,2.204418842,CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
5107,0.9965233916705648,0.9361709209735752,0.0158554207327936,0.2756035187650519,0.4649585095838858,0.0679947674656158,0.0660273326630334,0.0384748484622661,0.3532113596650529,0.4914123262530825,0.0184864863352607,1.0,0.7918983130123138,0.3572311072294699,0.2514014361098803,0.949876223152715,0.0180432310832681,0.4715490124798272,0.0143855175014816,0.0463115495032625,0.9966179795545254,0.017900188080396,0.0495037311195766,0.1163879115759993,0.024689632032216,0.0134507661944844,0.204001786707384,0.4131883408377912,0.0635368277050777,FC(F)(F)/C(=N/OCC1OCCO1)c1ccc(Cl)cc1,2,2.665474419,FC(F)(F)C(=NOCC1OCCO1)c1ccc(Cl)cc1
8641,0.441392193806744,0.5131272752399604,0.0067578534808685,0.2985873930631169,0.4054099697048289,0.0118621935246749,0.0072387875513899,0.0064171610508044,0.341778447140887,0.3118963591166582,0.124001673011956,1.0,0.4116180370639238,0.3609482371361666,0.0993231651829141,0.968144378137218,0.0,0.5330592429820187,0.0061313553995079,0.0280895348853616,0.8546094968046911,0.0,0.0056720038040233,,,0.0,0.0348049622219188,0.4880212220174355,0.0,CCCCCCCCCCCCCC=O,3,1.4520462180000002,CCCCCCCCCCCCCC=O
13244,0.5884690175303569,0.7303572673517627,0.0434569171994694,0.2858053225355781,0.4523507883994239,0.0349714871712776,0.0089394753822311,0.0305251959663848,0.3472575937133834,0.5108352878782285,0.0205244918101572,1.0,0.6844070960202073,0.3591258999387188,0.1849508010839862,0.959298902964954,0.0048868076169572,0.4417339405001055,0.0394281711894541,0.0,0.99520148012758,0.0213732616280705,0.0504360015914432,0.0804254161122104,0.0174582062349805,0.0079775468517719,0.0349620024918191,0.4852845189232814,0.2625900087635145,CC(C)CNCC(=O)N/N=C/c1ccc([N+](=O)[O-])o1,1,2.93,CC(C)CNCC(=O)NN=Cc1ccc([N+](=O)[O-])o1
3219,0.602407885898818,0.7464921022773768,0.0524515528810942,0.2900070630831685,0.5236079433532861,0.0593441834973329,0.0109241156436691,0.0373391347813288,0.3468507114260176,0.4647620149144384,0.0192231771562905,1.0,0.681578595818445,0.3574148476173403,0.2337053492858299,0.9509163369141674,0.0224875988884917,0.3756615277908195,0.0475889441640774,0.0,0.995202186938406,0.0222733964948232,0.0626265373823588,0.1668978508739218,0.111574874725473,0.0112819549522427,0.0349635723089058,0.4852841946647031,0.1818316739258222,COc1ccc(N=NC(C(C)=O)C(=O)Nc2ccccc2OC)c([N+](=O)[O-])c1,2,2.147506063,COc1ccc(N=NC(C(C)=O)C(=O)Nc2ccccc2OC)c([N+](=O)[O-])c1
5346,0.595902243141947,0.93787473255967,0.0284289079356281,0.0212417257018774,0.472167838898334,0.0452961922260398,0.1429066709517652,0.0294775257198978,0.3490015679927038,0.4893302061397914,0.0589715070170204,0.8598795850661857,0.7200731420261565,0.3591683098435164,0.1775792390930496,0.826988831109655,0.0121868409716472,0.3864460045205495,0.0408433756577647,0.0824839802612221,0.8557982534979256,0.0166750357136659,0.0589783512563825,0.0236938614092768,0.0452308751239291,0.0031415841091483,0.1748346651230085,0.4879891516921114,0.1222603312712401,COc1c(OP(=S)(OC(C)C)OC(C)C)cnn(C)c1=O,0,4.505602133,COc1c(OP(=S)(OC(C)C)OC(C)C)cnn(C)c1=O
7203,0.5736908466050463,0.9380406231849636,0.004762564579663,0.255931735460546,0.4730962560945934,0.0,0.012172723251638,0.0138029579361154,0.3527081410502044,0.3146113547510636,0.0452374529729454,1.0,0.443956439682137,0.3565816039567756,0.1988082435888252,0.946794588102666,0.0,0.5758671539528162,0.0043210430847147,0.0495786693231476,0.6012039543230853,0.1166678769814341,0.0061894393493226,0.2763852247058088,0.088255949006193,0.0795921446668002,0.0174679865070954,0.5356694525656628,0.0582523514302745,CNCCCC12CC(c3ccccc31)c1ccccc12,2,2.3000154580000003,CNCCCC12CC(c3ccccc31)c1ccccc12
7473,0.5884806126224731,0.7305112893235328,0.0332191848611413,0.2698169115993799,0.4457220924525334,0.0231092936466027,0.1358645042607202,0.0346750477594307,0.3472991841382103,0.5108072939406525,0.0190403006249754,1.0,0.756153344013331,0.3591259008457493,0.231122337751673,0.8453300010777905,0.0048868076169572,0.4417328730210034,0.0416659183563513,0.0572634389105794,0.9952013279847478,0.0338795384133199,0.0511820660854932,0.0763943100938021,0.011975337097903,0.0201448497872134,0.174512158494139,0.485285564037858,0.2845693020099794,O=[N+]([O-])c1ccc(C=NNC(=S)N2CCCC2)o1,2,2.553556172,O=[N+]([O-])c1ccc(C=NNC(=S)N2CCCC2)o1
2927,0.5749472776324842,0.7402185109004695,0.0256062075654704,0.3361496033639299,0.4539118270508825,0.0237243870493498,0.0109737505383481,0.0506601378853187,0.3488674819415483,0.3950521808858269,0.0103079165089854,1.0,0.6153630639798192,0.3571852983501465,0.1656598509039176,0.9498264022366448,0.0,0.5110720617451472,0.0232323413731793,0.1730892785499979,0.8558336706725352,0.0144410045370474,0.0380538580246801,0.0896593703181609,0.0510179336975878,0.0052359735152472,0.0348149988386864,0.4879702449493072,0.2624268742937795,Cc1ccc(NC(=O)N(C)C)cc1NC(=O)N(C)C,2,1.982654223,Cc1ccc(NC(=O)N(C)C)cc1NC(=O)N(C)C
4332,0.5740442952004596,0.7585080566620545,0.0012826857222035,0.3077814360222853,0.4688952047584728,0.0,0.0119432539232896,0.0248638098914518,0.3527252180259702,0.3114708077112351,0.0197823962175663,1.0,0.443956439682137,0.3565559139764455,0.1988082435888252,0.9466699209231636,0.0,0.5446750722009206,0.001163772202367,0.0572634389105794,0.7118641117355031,0.0288232444919031,0.0071941673434628,0.2599484357081272,0.0615483608011545,0.0347334813905024,0.0175024301044632,0.5355849342751952,0.0677084208580964,CCN1CCC(=C(c2ccccc2)c2ccccc2)C1,1,3.2004813010000004,CCN1CCC(=C(c2ccccc2)c2ccccc2)C1
2658,0.5760724988034653,0.729228714117589,0.0237217680476652,0.1177304150348893,0.3863997235975384,0.0355504021401366,0.1356452482872507,0.030110722616996,0.3490199766578891,0.4818539110855813,0.0375527116192081,1.0,0.7274672388375905,0.3623171945668259,0.1824999920628621,0.8493713536150013,0.006048062309157,0.5161335668117051,0.0306100824338643,0.0308318529378149,0.8568563758092452,0.0246523367723394,0.0382958443072801,,0.0349164124699611,0.0443874239122673,0.1745016960928007,0.4876695515203125,0.185110185304238,CNC(=O)O/N=C1\SC(C)OC1C,0,4.657,CNC(=O)ON=C1SC(C)OC1C
5712,0.5764958847665869,0.7645146131596415,0.0136067618123874,0.2981274601021829,0.4162742934468819,0.0,0.0660272608350599,0.009549401089319,0.3491050937340112,0.4155830633062805,0.029998971518738,1.0,0.6610208630138686,0.3585987987933521,0.2424683659264776,0.9568813166630268,0.0,0.4726590370147159,0.0123453242578258,0.0763579859839812,0.8556881258692878,0.0300997363896796,0.0259561730455185,0.1070594238375126,0.0628104440521866,0.0074038887300405,0.2040017842201538,0.4880199017838549,0.1776031944318217,CCc1c(C)nc2ccc(Cl)cn2c1=O,2,2.306278776,CCc1c(C)nc2ccc(Cl)cn2c1=O
3122,0.4413992356876823,0.756343974507161,0.0067578534808685,0.3215820778134931,0.3907494824112196,0.0118621935246749,0.0125107643270799,0.0059087712177403,0.3473823371130908,0.3445775793237028,0.0103079165089854,1.0,0.4710602384416982,0.3558598656188252,0.2474972823930125,0.9432522876314188,0.0,0.5254987030637515,0.0061313553995079,0.024338748829441,0.8556417937901607,0.0213227993373366,0.0056953968063719,0.1535321112355722,0.0575264994862477,0.0112819549522427,0.0348050570515502,0.4880211682087778,0.0,CC(=O)c1cccc2ccccc12,2,2.037863025,CC(=O)c1cccc2ccccc12
740,0.5746748445241299,0.9351960139077858,0.0,0.2594884702828353,0.4659269294689517,0.011091493833384,0.0073501257937682,0.0320751692839764,0.3524253187604081,0.3590009299116756,0.1531672077302894,1.0,0.3884858292513484,0.3609205254872265,0.0838493744924812,0.9680174900714364,0.0,0.5183048499730103,0.0,0.0,0.57090900362795,0.0,0.0071613584496816,,,0.0,0.0175632073711976,0.5354331572391225,0.0641901310533883,CCCCCCCCCCCCCCCC[N+](C)(C)CC,1,2.776089255,CCCCCCCCCCCCCCCC[N+](C)(C)CC
1999,0.5750396120097119,0.7456717266229318,0.0238642886834656,0.2884835934185556,0.4378286845451592,0.047792594482617,0.0109152499644336,0.0313483083484036,0.3524285862877706,0.4429385818286679,0.0285963292997751,1.0,0.6134713184490088,0.3572603652958184,0.1933146169834907,0.9500641067247764,0.006243389911178,0.4608280745541403,0.0216519099872487,0.0308318529378149,0.8542622361387117,0.0230747869691176,0.0320057094759295,0.1136389732357751,0.0599266313583953,0.018871444856078,0.0348004257501729,0.4881111605411888,0.0680571363375666,C/N=C(\O)Oc1ccccc1C1OCC(C)O1,1,3.333822689,CN=C(O)Oc1ccccc1C1OCC(C)O1
8026,0.4413916325087244,0.5089223958488065,0.0067578534808685,0.3034105386029126,0.2904098105702824,0.0118621935246749,0.0066935677351427,0.0064171610508044,0.3417796447179852,0.3117410949628278,0.0576803150518898,1.0,0.4455320945244301,0.3612547231365928,0.103669916082806,0.969607282556052,0.0,0.5330645937848411,0.0061313553995079,0.0280895348853616,0.8546091976909425,0.0,0.0056613356235497,,,0.0,0.0348049443850506,0.4880212791163087,0.0,CCCCCCC=O,3,1.294117601,CCCCCCC=O
8058,0.5759519281934151,0.743501807609619,0.0126368297076347,0.1195584316580172,0.4289250417963369,0.0,0.1355936688242501,0.0277231051993169,0.6253233376627967,0.3616398032252753,0.0361235500027148,1.0,0.5933521528380961,0.3573645612059234,0.2077432220683153,0.850773243234061,0.0,0.5655903129421525,0.0205527917961243,0.0572634389105794,0.7167970296767997,0.041306921852723,0.0280343705877369,0.098880212157197,0.0274166778706938,0.0377288628253124,0.1745021770039615,0.5352290933463062,0.2489243364600531,c1ccc2[nH]c(SN3CCCCC3)nc2c1,2,2.437040162,c1ccc2[nH]c(SN3CCCCC3)nc2c1
9831,0.5958559241519061,0.9378600292971718,0.021120766444308,0.0157233661586311,0.4337459819089495,0.0223844605761725,0.143706164608825,0.0233071174122857,0.3490405586190883,0.4147989922280147,0.0291962032545843,0.8923116454882933,0.7807345610192259,0.3592232246369743,0.2117254717636321,0.8235014504118318,0.0056513233957859,0.4920592797795735,0.043300228084984,0.0536485676304989,0.8557075297003822,0.0125062767852494,0.0527804185869803,0.0281700780688232,,0.0041887788121977,0.1749161533325344,0.4880012119766255,0.1551378775083084,CCOP(=S)(OCC)SCn1ncccc1=O,0,5.070906326,CCOP(=S)(OCC)SCn1ncccc1=O
4935,0.5752088950658052,0.9423339682971036,0.0430847799837684,0.0312144998148862,0.5003047968747127,0.0570423078543052,0.1359438604117976,0.0434074741484741,0.3467893876257549,0.4491109505260578,0.0073150520623366,1.0,0.7685866316784483,0.3585197957449029,0.2720393135019294,0.844894711350113,0.0215288199674401,0.3861547040067095,0.0522440329735456,0.0844804205683139,0.8557527371984638,0.056712548286831,0.0644899648916432,0.0991653507553155,0.1194087072819421,0.0538935497837498,0.1745521068504018,0.4879286341317026,0.1607539922249483,COc1cc2c(s1)C(O)=C(C(=O)Nc1ccccn1)N(C)S2(=O)=O,1,3.786997358,COc1cc2c(s1)C(O)=C(C(=O)Nc1ccccn1)N(C)S2(=O)=O
4995,0.9958090846563528,0.7430990363499882,0.002565371444407,0.2862886092497835,0.5398333440738057,0.0217247049922487,0.0116543106670895,0.0430490480227216,0.3544952102289378,0.3458871314757479,0.0090066018551187,1.0,0.5343455515484724,0.3570285473152285,0.2178829243817536,0.948989377155838,0.0,0.5416701760434437,0.0023275444047341,0.1431585972764485,0.995347248067596,0.0388658094691565,0.026682810131151,0.3229835951894783,0.0488630792756511,0.0299560274809125,0.0608378126377013,0.4132078749576591,0.0938788060060128,Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1,2,2.9053548360000003,Fc1ccc(C(c2ccc(F)cc2)N2CCN(CC=Cc3ccccc3)CC2)cc1
1181,0.5756711497106946,0.7496186194453647,0.0074585799402205,0.3146447800038369,0.4871084293168254,0.0,0.0115226111085358,0.049456578597841,0.3548428866364082,0.3321933218732689,0.0095658209163945,1.0,0.5040972751683205,0.3569244446548683,0.2050339220351558,0.9484752493153604,0.0,0.4851991393929311,0.0067671198433936,0.1669551615359615,0.7186893554860926,0.0341459418417483,0.0214975236149292,0.2751869981137304,0.0759316326244481,0.0229747294605829,0.0176526627656621,0.5352676637684217,0.1839322564864269,CN1CCN(C2=Nc3ccccc3Cc3ccccc32)CC1,2,2.644942631,CN1CCN(C2=Nc3ccccc3Cc3ccccc32)CC1
1176,0.5736514984580128,0.942441277829606,0.0420950533462657,0.030139020325727,0.4587145474718497,0.0416530451411508,0.1361839590841435,0.0290045056637454,0.3454480003189125,0.4309286930225459,0.0590829900534157,1.0,0.752095869103397,0.3587509110484965,0.2140645062533306,0.842028066655465,0.0249243029841416,0.5236585043015173,0.054356064007471,0.0507703348022055,0.8553292830563681,0.0551827771758102,0.0563379746799154,0.086285374076197,0.071686106072974,0.0739388593192005,0.1745682853996082,0.4878885454869935,0.1206997305958254,CCNC1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21,2,2.226264725,CCNC1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
10882,0.4422963907089718,0.710767941735894,0.0140659949721886,0.322121268384788,0.3975277939361826,0.0353011962482369,0.0106847812256727,0.019454453114988,0.3417196701365957,0.4132184404525037,9.134120781371808e-05,1.0,0.5453047317020261,0.3574631244844179,0.2084874257419696,0.9510662564171702,0.0059250464290919,0.3839987038834811,0.0127619834413893,0.0265811120099755,0.8565380164408053,0.0063445084526332,0.0189939690446843,0.0695508754903298,0.0029014175528941,0.0069812980203296,0.0348413540392623,0.4879392931768361,0.0,C=CC(=O)OCCOc1ccccc1,3,1.408723753,C=CC(=O)OCCOc1ccccc1
8227,0.5886687952326282,0.7448462254601653,0.0196916011797541,0.287248462661164,0.4385160162845908,0.0237243870493498,0.0106901532322922,0.0181624975932873,0.3418338601243459,0.4007406980486691,0.0292568759261472,1.0,0.605534278473642,0.3574514837356378,0.2144625277479775,0.9510930634004156,0.0058740282821991,0.5369111309143111,0.0178660584400423,0.0,0.8556815604720632,0.0420062094839518,0.0260086056695307,0.1367791964071733,0.0479013483916122,0.0207584345299852,0.0348148215250888,0.4879713573267663,0.1582921840530852,CCCC1=NN(c2ccccc2)C(=O)C1C=O,2,2.478570268,CCCC1=NN(c2ccccc2)C(=O)C1C=O
11804,0.996276661129434,0.937938439047584,0.0104119242265286,0.2565313550341009,0.4974513950457631,0.0778934573670777,0.066290525713598,0.0060968568336358,0.3490695196798217,0.4641383200481951,0.0302735197050079,1.0,0.7488383579643351,0.3572327026739051,0.285181255881986,0.949947599832042,0.0581244618791025,0.4163814124839756,0.0094466694204486,0.0,0.9958594491284718,0.1493420555932965,0.0529655403362854,0.0786559869037499,0.1952823456159668,0.1597830204218352,0.2040149932143996,0.4132047556890089,0.0,CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1c(F)c(F)c(F)c(F)c1F,1,3.660694761,CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1c(F)c(F)c(F)c(F)c1F
11174,0.5762562626572956,0.7521283449132794,0.0227993428215126,0.294620238401532,0.5148944235970309,0.0118621935246749,0.0660695496071703,0.0352819470550353,0.3491610677765882,0.3943266584999741,9.134120781371808e-05,1.0,0.6708732237299986,0.3566439526395744,0.2937289566632272,0.9472453485807544,0.0,0.5253682477935742,0.020685691708123,0.052195141998033,0.8556573697739489,0.0563609061735272,0.0457033593712594,0.2616494765286599,0.1146044222069262,0.0262204891839818,0.2040105829325807,0.4880206003033936,0.2023235836651067,O=C(c1ccc2ccccc2n1)N1CCN=C1Nc1c(Cl)cccc1Cl,0,3.94229448,O=C(c1ccc2ccccc2n1)N1CCN=C1Nc1c(Cl)cccc1Cl
8613,0.581579685302519,0.7520851354130548,0.0273797976998752,0.2286978439056774,0.3731382734578425,0.012180793724421,0.2092161386194879,0.0050394769050991,0.3473216105936165,0.4325037319759388,9.134120781371808e-05,1.0,0.8400153068650337,0.3574210462784217,0.3618617549011826,0.9502310269683336,0.0048868076169572,0.5244736910874745,0.0248415078752177,0.0922118874046738,0.9952008080154128,0.0174717961865183,0.0354559837833724,0.0659836393778577,0.0512502846513989,0.0045344860777466,0.5909052747751945,0.4852884228896037,0.195791014557554,Nc1c(Br)cc([N+](=O)[O-])cc1Br,1,2.772201379,Nc1c(Br)cc([N+](=O)[O-])cc1Br
9007,0.5769656142038737,0.7100023924984297,0.0094182386824758,0.2796430822211486,0.3502365945512978,0.0,0.0095535471228055,6.257541731269304e-05,0.3252517116669823,0.2939669631409243,0.0591645062370716,1.0,0.4439570207137334,0.3585157363651299,0.1286501975780391,0.9562548169443728,0.0,0.5005135458489722,0.0085451051525655,0.0280895348853616,0.7230250276663605,0.0,0.0056557998619832,0.059901640474699,0.0036267719411177,0.0,0.0177823792527688,0.5348788079075275,0.0967817549113201,CC(C)=CCCC(C)CC#N,3,1.472304166,CC(C)=CCCC(C)CC#N
11205,0.5740531580177393,0.7272383042852612,0.0116946099487321,0.3019934113855961,0.4604356869409767,0.0235816948864559,0.0068729964232501,0.0375768894484511,0.3491538773348538,0.3297769815554735,0.1145271933033751,1.0,0.4825294875053611,0.3612641822189189,0.1111172757047204,0.969688296472414,0.0,0.4928696561735403,0.0106104416228156,0.143159981161793,0.8556623702882975,0.0051802694592421,0.0198679330472539,0.0453324790385652,,0.0,0.0348068721315645,0.4880100080777551,0.0690035608737409,CCCCCCCOCCCCN1CCCCCC1=O,3,1.577424391,CCCCCCCOCCCCN1CCCCCC1=O
7017,0.5731447397557636,0.9376355424545084,0.0139551455887883,0.0157034567349807,0.2707471917108931,0.0111922302880862,0.1437136273775525,0.0135736268739711,0.3502677456307361,0.3379209281125568,9.134120781371808e-05,0.912896167149008,0.795040023059742,0.3673472927931889,0.1917438288753076,0.8234696898783908,0.005575679745917,0.5308363686576145,0.0367989080655878,0.0311036371654511,0.8531339580186604,0.0,0.0301851448024823,,,0.0,0.1749163355755951,0.4882573856209158,0.1498137213460184,COP(N)(=S)SC,1,2.798512533,COP(N)(=S)SC
11670,0.4403971175608678,0.9376422259383376,0.00730814149132,0.0192243462575568,0.3352837785518904,0.0223844605761725,0.1429882548096768,0.0129117818656008,0.3504547201121319,0.4019210883516659,0.0397479994135888,0.8882526293498976,0.7346990467074627,0.3622426746008255,0.1762512807654289,0.8269048806478817,0.0058010315657621,0.5362977759747609,0.0216806451033566,0.0,0.853621008496173,0.0,0.0311560653818414,0.0032271867664813,,0.0,0.204020907416312,0.4882731695134007,0.0,CCOP(=S)(Cl)OC(C)C,1,2.678342676,CCOP(=S)(Cl)OC(C)C
9637,0.4399137797370005,0.7293624154791758,0.00365407074566,0.2270824500551226,0.4532354209323874,0.011719501361781,0.2091794406392102,0.0121294814454369,0.3524322199262585,0.3176445477483716,0.0674293429467405,1.0,0.5373116206173469,0.3572460726996103,0.1740476265189005,0.9499004105264428,0.0,0.5008090647209702,0.0033153140209407,0.0452906481201128,0.8533591635843888,0.0115556796277628,0.0183714175046885,0.1703006151920846,0.0316580526978606,0.0060459814369954,0.5908965430472969,0.4882403796159685,0.0,CCCCC(CC)COC(CBr)c1cccc(Cl)c1,1,3.1432946580000003,CCCCC(CC)COC(CBr)c1cccc(Cl)c1
5019,0.9956566636591055,0.959986703424646,0.0392446406302579,0.2342058893804989,0.5763944399918,0.0942415275527661,0.010851112275414,0.0592135624040801,0.3471807962420385,0.4057597989443111,0.1497197382186754,1.0,0.5644895545024545,0.3575772018796258,0.1859715531860904,0.9515928612729404,0.0581545266319473,0.4192290499154035,0.0356064007471129,0.1597366753820691,0.9951933127812675,0.1653418729072292,0.0497542282589906,0.2872756070954292,0.0972940224621138,0.1052361225416554,0.0608288034345028,0.4132593764592861,0.0,CC(=O)OCC(=O)[C@@]12OC3(CCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C,2,2.400174342,CC(=O)OCC(=O)C12OC3(CCCC3)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C
3475,0.4392083776466926,0.9363968335430264,0.00365407074566,0.0246681259113121,0.3164778794802535,0.0101813103934934,0.6410381968136485,0.0168784322435053,0.3524333037061455,0.2975736084307078,0.0580554428743223,1.0,0.5168858127904387,0.3673524003733491,0.1483804417164209,0.4899600289510125,0.0165114494280355,0.4170749208407451,0.0033153140209407,0.0,0.8530409939232227,0.0,0.0201017144947437,,,0.0,0.1399404000028035,0.4883781032505135,0.0,C[Si](C)(C)O[Si](C)(C)C,3,1.335473948,C[Si](C)(C)O[Si](C)(C)C
5389,0.5763798862641722,0.7519575221038355,0.0318691977275876,0.3279826951423784,0.4230333762436741,0.0126340903972739,0.0112056896997144,0.0244607246624527,0.3490127038492119,0.3824030762901162,0.0205244918101572,1.0,0.6082247414969917,0.3569943271834654,0.1750480444876579,0.9488601379895188,0.0,0.5767381371963021,0.0289147105835024,0.0308318529378149,0.7187662237723604,0.0161929921688284,0.0308574231742162,0.0667283519362489,0.0596824975372054,0.0052359735152472,0.0347355414454606,0.4883116426687588,0.2943210664100577,CNC(=N)N/C(O)=N/c1c(C)cccc1C,1,3.071125575,CNC(=N)NC(O)=Nc1c(C)cccc1C
1050,0.5769656480499432,0.511091058709867,0.0130723094281359,0.3109090500541203,0.312211514660581,0.011719501361781,0.005933287333891,0.0134201716986649,0.3252536033206541,0.3097686387869011,0.038731355634728,1.0,0.5375902559940393,0.3619091885003539,0.1252523919647304,0.9728177351624664,0.0,0.4943971224615728,0.0118604191735062,0.0289035036829259,0.8532391896417343,0.0,0.0121903288817296,,,0.0,0.0347525406296007,0.4882404097985786,0.1185170286269989,CCCCOCCC#N,3,1.231703896,CCCCOCCC#N
2015,0.4425059761847234,0.7656142507451908,0.0340347196104435,0.2954185224970389,0.5148012856677348,0.0588637865676925,0.0119247342666406,0.0246165652660999,0.3472417529672709,0.4662218307916644,0.0295314241124171,1.0,0.5597969873106867,0.3565038435899749,0.2399326786397187,0.9461451687883086,0.0113135855595567,0.3750651264955363,0.0308794741473752,0.024338748829441,0.8561827421137356,0.0352960998828299,0.0372826885263783,0.2604679003979337,0.2000533313957068,0.0140587492363011,0.0348571613133067,0.4878971666443223,0.0,COc1ccc(-c2oc3ccc(C(=O)O)cc3c(=O)c2OC(C)C)cc1,2,2.379180526,COc1ccc(-c2oc3ccc(C(=O)O)cc3c(=O)c2OC(C)C)cc1
292,0.4422711076187657,0.9375025671036984,0.0104119242265286,0.2438324870615062,0.4042469157458885,0.0235816948864559,0.010221254274114,0.0127756549743119,0.3473155789520542,0.3921512075726346,0.0496900265284907,1.0,0.4861511203933007,0.357983977266284,0.1514307683149456,0.9536455591814268,0.0,0.4148056889225466,0.0094466694204486,0.0302896683678868,0.856517768128452,0.0976252164950461,0.0121477225865336,0.1022513375492651,0.0316580526978606,0.1414691501852567,0.0348392962872095,0.4879543200695995,0.0,CC(=O)OCC1=CCC2CC1C2(C)C,2,1.873441334,CC(=O)OCC1=CCC2CC1C2(C)C
11144,0.5732460030184214,0.9377590240005068,0.0183099427938003,0.248908015557977,0.4503331638792984,0.0126340903972739,0.0114265421583358,0.0113322940782298,0.3545131979519491,0.3343467051033244,0.0840603439311749,1.0,0.4905982651534787,0.3568928676359665,0.1573551278750346,0.94828916185417,0.0,0.5941601834776233,0.0166124889998383,0.0501208538930757,0.7121845836283565,0.029877197915726,0.0118405401526288,0.2130633550184513,0.0628104440521866,0.0116487052247885,0.0347354095659644,0.4883121205832913,0.0622139630047175,CC12CCCCCC(Cc3ccc(O)cc31)C2N,1,3.004208109,CC12CCCCCC(Cc3ccc(O)cc31)C2N
12145,0.441408435765946,0.9415744033443988,0.0147667214315406,0.2362284199441723,0.4266569021608323,0.0244962839219488,0.0666211936304778,0.0303445450463213,0.3418057441216337,0.3954444427693486,0.0274829698829458,1.0,0.7107149718834174,0.3583440445091218,0.4597549617555272,0.9550147145814482,0.0184255753521651,0.5406466793895985,0.013397747885275,0.0487619570549006,0.8546122890767381,0.0786558070085704,0.0512748987867477,0.0213118718430335,0.0274166778706938,0.047596079493579,0.2040608901158876,0.4880127154608994,0.0,O=CC1=C(C(Cl)(Cl)Cl)C(Cl)(Cl)C(O)C1(Cl)Cl,1,2.8660154510000004,O=CC1=C(C(Cl)(Cl)Cl)C(Cl)(Cl)C(O)C1(Cl)Cl
11147,0.5740546374969322,0.7478473172325092,0.0080405392030721,0.1184825349899783,0.4195650169208463,0.0118621935246749,0.13564520921333,0.0283427482758987,0.3490730376331716,0.3640687431376416,0.0587881637071108,1.0,0.7066145074556021,0.3599832685977443,0.2111713231208826,0.8493845069777565,0.0,0.5078882262738954,0.0163826080709757,0.0780305090196669,0.8556497906686673,0.0,0.0363593327891365,0.0280942925742209,0.0465509838507801,0.0,0.2040225124377406,0.488020844708446,0.0826759603790619,CC(C)N(C(=O)SCC(Cl)=C(Cl)Cl)C(C)C,2,2.415643831,CC(C)N(C(=O)SCC(Cl)=C(Cl)Cl)C(C)C
10851,0.4394276994637889,0.7399168867607434,0.008008867950672,0.1191460182104693,0.340247671519961,0.0126340903972739,0.1356643882382016,0.0115485510513428,0.3526571585460321,0.3357495405492469,0.0175316273635084,1.0,0.5693124531538529,0.3572138233060956,0.208447178347488,0.8489788758948335,0.0,0.604602437377503,0.0163538729548678,0.0214165510182173,0.7121836740328366,0.0161929921688284,0.0120738876489997,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.1745026045286405,0.4883122382348256,0.0,CSc1ccc(O)cc1C,2,1.71527747,CSc1ccc(O)cc1C
1800,0.9966271671155524,0.9710856100449116,0.0,0.2297645134707647,0.3987029326934139,0.0651741149767461,0.0661630549949406,0.0213106766631398,0.3524182357903011,0.5040697283248515,0.0311071508482607,1.0,0.6066022298048526,0.3619900487217629,0.4462519417640855,0.9722504579925768,0.0208634595779731,0.6716424798150409,0.0,0.0,0.9964128889784,0.0,0.0557449410551693,,,0.0,0.2040281827692038,0.4131205960113081,0.0,FC(F)(Cl)C(F)(Cl)C(F)(Cl)C(F)(F)Cl,2,2.043160074,FC(F)(Cl)C(F)(Cl)C(F)(Cl)C(F)(F)Cl
11063,0.4417586776586835,0.7426128420859415,0.0202735604426057,0.117262581412531,0.4450101611162752,0.0355865805740247,0.1356452470829861,0.0287237202852402,0.3488768353474514,0.3713248991749351,0.0763857252661736,1.0,0.5524899460759822,0.3599388081948917,0.1613988411778712,0.8493701114649849,0.0058740282821991,0.5203257395553054,0.0274815466676244,0.1072358082476977,0.8559965297052964,0.0160413042753415,0.0239563282892813,0.1458050758220578,0.0925901242724322,0.0090689721554932,0.1745016967248627,0.4879716201534231,0.0,CCSC(C)CC1CC(=O)C(C(=O)CC)C(=O)C1,1,3.201548129,CCSC(C)CC1CC(=O)C(C(=O)CC)C(=O)C1
8308,0.4401827039112824,0.5104469559172412,0.0153170094419921,0.3120368940795333,0.3315946112636264,0.0360730931208359,0.0050440140770553,0.0386186782718051,0.352425422756789,0.2848891475644326,0.0197823962175663,1.0,0.5066633932679988,0.3627093402306588,0.0991380878824326,0.9766170650680976,0.0,0.4930823402635268,0.0138970205276485,0.0867105110487778,0.8534047279378787,0.0,0.0186177958649425,,,0.0,0.0347680894420464,0.4881890739217455,0.0,CCOCCOCCCO,3,1.322049363,CCOCCOCCCO
12171,0.5815914163955813,0.7625186609953317,0.0452859320255745,0.2666040489673613,0.5612111880112096,0.0483965790081509,0.0112263364696258,0.0407580745868441,0.3472377399690254,0.4308645213722714,0.124184549543271,1.0,0.5838877279462966,0.3571072091260756,0.177674168412262,0.9494123842906704,0.0225599106104475,0.4143677545535486,0.0410876241446812,0.1266774300738429,0.995202113283241,0.0362306030064083,0.0497937399708049,0.29943408770074,0.2597373258148649,0.0244964525907336,0.0349626448999282,0.4852850140485116,0.1102677131688457,CCCCCCCCOC(=O)C1=C(C)N=C(C)C(/C(O)=N/C2CC2)C1c1ccccc1[N+](=O)[O-],0,3.972741437,CCCCCCCCOC(=O)C1=C(C)N=C(C)C(C(O)=NC2CC2)C1c1ccccc1[N+](=O)[O-]
5255,0.5958025543334411,0.9349766132434544,0.0070547714721193,0.1176135749657549,0.3569475570560853,0.0,0.1355942230295342,0.0125069330930244,0.3532118301570096,0.3467308062135008,0.0149184877237763,1.0,0.8287049253382887,0.3593873384469265,0.3450109507699023,0.8507690454203632,0.0031014011011246,0.5140106358487009,0.0154882275821195,0.0793789459647797,0.7334496032578607,0.0109890109890109,0.0370766109777719,0.0258174941318504,,0.0161409194333814,0.2040281921021014,0.5276279924831122,0.2362289939295825,Cc1cnn(SC(Cl)(Cl)Cl)c1,2,2.194,Cc1cnn(SC(Cl)(Cl)Cl)c1
2965,0.5747148113296185,0.7581411528989368,0.0278786199251766,0.3194870291011296,0.3737337232376827,0.0371303743192227,0.0102125320870799,0.0217796146808205,0.3418309635531762,0.3879532214616576,0.0200569444038362,1.0,0.6486260326555263,0.3578571815436603,0.2130450545961698,0.9531073343631064,0.0,0.5359861846617959,0.025294085953916,0.0514484341479737,0.8546124305138344,0.0166750357136659,0.023958727457362,0.0785568739208263,0.0575264994862477,0.0035123978125444,0.0348077899120308,0.4880069455966097,0.1036366240681913,Cc1ncc(CO)c(C=O)c1O,2,1.890704295,Cc1ncc(CO)c(C=O)c1O
12027,0.5760221323573529,0.9392888475648288,0.0244462479463172,0.2405973827205602,0.4985691793462927,0.0475686282528781,0.0114978224622848,0.0492975956232604,0.3526092951164946,0.3923356690953443,0.0539597144001994,1.0,0.5749385615320389,0.3568719785309668,0.1987464147587469,0.9481741285023354,0.0060587090966886,0.2209349567340387,0.0221799177457301,0.1064072200030008,0.9951916409227776,0.1024959385394399,0.0327134389497479,0.2595173812370613,0.1700616527906663,0.0453494905078877,0.0347834035573286,0.4876921762102312,0.0615284833728796,COc1ccc2c3c1OC1C(O)C=CC4C(C2)[N+](C)([O-])CCC341,2,2.294699018,COc1ccc2c3c1OC1C(O)C=CC4C(C2)[N+](C)([O-])CCC341
12270,0.5815898966090238,0.736102498239601,0.0392723529761079,0.2705175533060767,0.5298196498134454,0.0374489745189689,0.0660647648406641,0.0595523603389449,0.3472871797929222,0.4219563397670181,0.0180135341573786,1.0,0.6833498093640054,0.3572233156271141,0.2226436125883008,0.9499634085753096,0.0169425608759101,0.4762454334297847,0.0356315439737073,0.2138566783081114,0.9952016563143318,0.0178692863645086,0.0552174367714026,0.2567374592051559,0.0563187643181104,0.012091962873991,0.2040105837109222,0.485286213455708,0.1346207959099321,O=[N+]([O-])c1ccc(C(O)C(CO)N=Cc2ccc(N(CCCl)CCCl)cc2)cc1,2,2.041715325,O=[N+]([O-])c1ccc(C(O)C(CO)N=Cc2ccc(N(CCCl)CCCl)cc2)cc1
8187,0.5742003993760989,0.7730417658431273,0.0343276786951443,0.2183218415498899,0.473362054073025,0.0482206709712987,0.420112622434144,0.0303263143977139,0.3468346378875608,0.4325484714816198,0.0205244918101572,1.0,0.7814577407189107,0.3572217702428523,0.3277936120922295,0.8652743095103307,0.0059250464290919,0.5094975460283335,0.0311452739713726,0.0914111896735886,0.8560047750917387,0.0158300604625667,0.0538223227886939,,0.2148250357403746,0.0034008645583099,0.9999738163065076,0.4879009299030005,0.1207950057836585,CC(=O)Nc1c(I)c(C(=O)O)c(I)c(N(C)C(C)=O)c1I,3,1.797876105,CC(=O)Nc1c(I)c(C(=O)O)c(I)c(N(C)C(C)=O)c1I
6051,0.5956743688198334,0.7537648723324263,0.0318612799144876,0.3291320116897788,0.3444439853958742,0.0,0.0093053447782229,0.0204473964029912,0.3548305083792463,0.400912896834587,9.134120781371808e-05,1.0,0.6176325084941635,0.3585611245543734,0.25304091594571,0.956937880553859,0.0,0.5502500237616663,0.0289075268044754,0.0,0.7172426904782476,0.034062278533337,0.032688865202511,0.0406282829902864,0.0345428495674741,0.0097955660308411,0.0187762225266772,0.5276537518914862,0.6153071889595054,Nc1ncnc2[nH]ncc12,1,2.981532664,Nc1ncnc2[nH]ncc12
2806,0.5760706863134015,0.935204561111248,0.0237217680476652,0.2710518961351005,0.3666440966162777,0.0355504021401366,0.0066196203205686,0.0324779800329768,0.3490066119396454,0.4817594508316739,0.0287893285198262,1.0,0.6370127312312616,0.3611821524478396,0.1356622778364584,0.9693498730286512,0.0116075846498494,0.4952734543802729,0.0215226019647635,0.061935490103266,0.8568527725642197,0.0,0.0309379726547401,0.0043029156886417,,0.0,0.034848712005154,0.4876693693031869,0.1981957514610666,CNC(=O)ON=CC(C)(C)OC,0,4.064956892,CNC(=O)ON=CC(C)(C)OC
12190,0.5760660161288886,0.7124365416162435,0.009829964963677,0.3165169377957578,0.3852765089910496,0.0119687072536806,0.011483353717669,0.0383332446222226,0.3252531313776151,0.3794267748416193,0.0095658209163945,1.0,0.5752830191860313,0.3565896263675676,0.1722929068444585,0.9468229836905498,0.0,0.4760340617052451,0.0089186616619672,0.0572634389105794,0.8543087016191666,0.0125062767852494,0.0201773162434949,0.0455990966464512,,0.0099345612458998,0.0347745209524638,0.4877344496592375,0.1973580312663038,C#CCON=CC1=CCCN(C)C1,1,2.949962995,C#CCON=CC1=CCCN(C)C1
2610,0.5769672220241324,0.9379388634155786,0.0234842336546645,0.2241245210483788,0.5260478172941982,0.0353011962482369,0.2092865845426781,0.0060968568336358,0.3253566851880893,0.4092030317498229,0.0295314241124171,1.0,0.6259189261762461,0.3572319511877763,0.2704949100992479,0.9499383956771942,0.0060587090966886,0.4115111995914837,0.0213070885939548,0.024338748829441,0.8565730768166662,0.1456307286779898,0.0365075141766022,0.2428193706721668,0.1102021534088252,0.1858334640118987,0.5909068018311818,0.4879393902598282,0.0389094473220833,CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1,0,4.732,CC1(C)C(C=C(Br)Br)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1
11501,0.4429302471605936,0.7103067532944162,0.0171697777073972,0.3080422493782574,0.2987700250050758,0.0354438884111308,0.0062336070046712,0.012131138249959,0.3489078955945565,0.4085557559942737,0.0285147803335563,1.0,0.5964557829645604,0.3616109909638469,0.2044213259555746,0.971074997353842,0.0,0.4761894411220665,0.0155780248199565,0.0561790697707233,0.8573302137548472,0.0146520146520146,0.0181291883542477,0.042623743686067,0.0072535438822354,0.0078539602728708,0.0348666489907785,0.4879425925021038,0.0,O=C1CCCC(=O)O1,2,2.0916136730000003,O=C1CCCC(=O)O1
12493,0.5745237841100337,0.9412479867753634,0.0533898137334468,0.0303364536826658,0.546907807299467,0.0663675903189466,0.1359501547388373,0.0331944461446878,0.3467346594388699,0.4950717041531158,0.0379647779658519,0.8328955325131515,0.7530989795404177,0.3572277366785522,0.220647378029167,0.8453199061852027,0.0236244245811603,0.5525623481503745,0.0665002424525421,0.0,0.8558564640120887,0.0213495499074952,0.0835585844279481,0.1693627563892339,0.0524684198321776,0.012091962873991,0.1745520652613712,0.487914989380108,0.1570325225130328,CCOP(=O)(NC(=S)Nc1ccccc1NC(=O)NS(=O)(=O)c1ccc(C)cc1)OCC,1,3.595634201,CCOP(=O)(NC(=S)Nc1ccccc1NC(=O)NS(=O)(=O)c1ccc(C)cc1)OCC
11493,0.111601587163465,0.4998472771394976,0.0,0.1180209281239891,0.2013510263114029,0.0,0.1356450150539865,0.0116935227170212,0.3524658694710767,0.1789646253303402,0.0205244918101572,1.0,0.4516183269953444,0.3637705939643991,0.1069264756462154,0.8493891971533439,0.0,0.680468593450076,0.0090874804691007,0.0,0.2881156671123864,0.0,0.0061586760121804,,,0.0,0.174501690011926,0.7961502469483568,0.0,CCSCC,2,1.421772494,CCSCC
1888,0.4423176350262727,0.7157349257789272,0.0220748629228607,0.2998675752782612,0.4867341904003649,0.0479352866455109,0.0109764656503862,0.031295363406776,0.3473322645409059,0.4334558558933545,0.0861037541776324,1.0,0.4974884046101701,0.3572354304954589,0.1453096457191121,0.94995787601863,0.0059250464290919,0.3827123298462758,0.0200283759271564,0.0,0.8556877633023812,0.0103605389184842,0.02456232458677,0.1291465934811812,0.0095048313534425,0.0060459814369954,0.0348432691149873,0.4879275997798532,0.0,CCCCCCCCCc1cccc(OCCOCC(=O)O)c1,2,2.563972975,CCCCCCCCCc1cccc(OCCOCC(=O)O)c1
10259,0.574229933848762,0.7478536338607692,0.0153486806943922,0.28830751975211,0.463872591658354,0.0353011962482369,0.0112574127226036,0.0385936691145792,0.3472446376570084,0.397228122506335,0.0496900265284907,1.0,0.5393390532923363,0.3569834056420893,0.1499647194221762,0.9486908380827191,0.0,0.3816506883807374,0.0139257556437563,0.0832601366526176,0.8566288898883757,0.0146108123641646,0.0255622017338715,0.110494053485681,0.0905094303018445,0.0045344860777466,0.0348413620609249,0.4879394611717763,0.0622237672106653,CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C,2,2.5769635930000003,CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C
12860,0.5744899856153125,0.9356416367024694,0.032035471802688,0.2526974832675925,0.3842461282242707,0.0616278554224797,0.0039128240055384,0.0784220307850002,0.3524258177424201,0.3826555209116884,9.134120781371808e-05,1.0,0.5671235046169265,0.3637513921532307,0.0969948733304951,0.982319537031633,0.0,0.5354061718606178,0.0290655699430685,0.0,0.7114742319733621,0.0,0.030480092823212,,,0.0,0.0347629526406535,0.4882608549198945,0.1111647585283756,OCC[N+](CCO)(CCO)CCO,2,1.936180745,OCC[N+](CCO)(CCO)CCO
983,0.4413978167905654,0.9361168307253588,0.0067578534808685,0.2534872374015168,0.3570856179477237,0.0118621935246749,0.0085263648208014,0.0059087712177403,0.3490969406511627,0.2897238511059307,0.0686389859456524,1.0,0.4381044047802315,0.3595924575727469,0.1178610781917557,0.9614904238508256,0.0,0.5202321140064294,0.0061313553995079,0.0561790697707233,0.8556369195435655,0.0109890109890109,0.0058296445985594,0.0730229006955013,0.0048356959214902,0.0157079205457417,0.0348050353717511,0.4880212018129134,0.0,CC(C)(C)C1CCC(=O)CC1,2,1.740145953,CC(C)(C)C1CCC(=O)CC1
706,0.3457625533167283,0.7280619901981671,0.0,0.2630321065776946,0.339655642293069,0.0,0.0662975771066106,6.257541731269304e-05,0.3529552119239409,0.3208123638385955,0.0072276769817108,1.0,0.5867932511380751,0.3572736045683947,0.3494076910865941,0.9500103580638478,0.0048004116184471,0.6163694115723297,0.0,0.0219728006738215,0.5766871962174478,0.0115556796277628,0.0171561822911967,0.0912074114891395,0.0190096627068851,0.0060459814369954,0.2040224507190088,0.7858063083507592,0.0,Clc1ccc(C(Cl)Cl)cc1,2,1.995746295,Clc1ccc(C(Cl)Cl)cc1
5247,0.5748883439950763,0.7862998747580705,0.1104416160256537,0.2866636451914868,0.7040907520172898,0.1347919165472296,0.0142155179433094,0.0590345343445221,0.3416236835148679,0.4787016988298476,0.1576197812858346,1.0,0.57008912735274,0.3555013472729427,0.2335818697594441,0.941441427272978,0.0681801957257355,0.3895701470070736,0.1002029417575114,0.3420404501240841,0.8563795678049981,0.1214944911574812,0.0922499374503,0.5011611594120362,0.0,0.0293113787789816,0.0348899374350793,0.4879647835645279,0.0323116516208797,Cc1cc2c3c(c1-c1c(C)cc4c(C(C)C)c(O)c(O)c(C=N)c4c1O)OC1=C4C(=O)C(O)=C(C(C)C)c5cc(C)c(-c6c(C)cc7c(C(C)C)c(O)c(O)c(C=O)c7c6O)c(c54)OC(=C3C(=O)C(O)=C2C(C)C)N1,3,2.181,Cc1cc2c(C(C)C)c(O)c(O)c(C=N)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(=O)c3c4[nH]c(oc1c2-3)c1c(=O)c(O)c(C(C)C)c2cc(C)c(-c3c(C)cc5c(C(C)C)c(O)c(O)c(C=O)c5c3O)c(o4)c2-1
6505,0.5749747889885215,0.7532817939495501,0.0129337476988855,0.2804959580627619,0.4951643353586005,0.0118621935246749,0.066027501328881,0.0250399046455343,0.34916061486583,0.3768053896258264,0.0190403006249754,1.0,0.591145118037869,0.3569987162209165,0.2500046283435194,0.9488509744390892,0.0,0.5151362419769276,0.0117347030405344,0.0992820177879933,0.8556519600732834,0.0422367673556419,0.0261332098870571,0.3166876262266535,0.1098331105286294,0.0320863940273765,0.2040017872586997,0.4880207130217966,0.1169440991944112,O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CC1CC1,2,1.909570737,O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CC1CC1
2596,0.576786969444959,0.9585498636739828,0.0731645519507511,0.2430895122576428,0.4788276770790214,0.0488498756810038,0.006752756360417,0.070633071608197,0.347277980348027,0.4633851900631304,0.0442917686929729,1.0,0.708234119538747,0.3611633637150115,0.1779075876949297,0.9692764727759048,0.0294072270752008,0.4316860790483732,0.0663817100985973,0.0567212543406513,0.8565236288651388,0.1058852992532769,0.0691578063793687,0.061118208290391,0.0489907106335646,0.0484679712213065,0.0348441262100573,0.4879256042805846,0.4066734888809502,NC(=O)OC[C@@H]1N=C(N)N2CCC(O)(O)C23NC(N)=NC13,0,6.193,NC(=O)OCC1N=C(N)N2CCC(O)(O)C23NC(N)=NC13
8200,0.1394619466975621,0.7148673976223818,0.0,0.2187783475627539,0.2987700250050758,0.0,0.4200407872971399,6.257541731269304e-05,0.3545202965712822,0.2950360927966735,0.0103079165089854,1.0,0.5014019070201389,0.3572294971204567,0.27461692726936,0.8653151491035777,0.0,0.5995978532865216,0.0,0.015618680184498,0.5781731679070085,0.0146520146520146,0.0058043469933129,0.0659836393778577,0.0072535438822354,0.0060459814369954,0.9999563729198212,0.78577963757963,0.0,Cc1cccc(I)c1,2,1.977558314,Cc1cccc(I)c1
9132,0.5957936041419158,0.7304490698519319,0.0414418337655139,0.3605490505818354,0.3217719491474019,0.012180793724421,0.000708500432909,0.0203860685629852,0.3472928027316942,0.5726423739712634,9.134120781371808e-05,1.0,0.7545270865128632,0.366124544256083,0.2777551609435093,0.9944627637922308,0.0164386008145658,0.3930622423152955,0.0375998994270935,0.0,0.9952009279736246,0.0179449798006093,0.0434750773973758,,0.0072535438822354,0.0055254660453353,0.0349597973029599,0.4852870978743022,0.5515062232880014,O=c1nc([N+](=O)[O-])[nH][nH]1,3,1.318204268,O=c1nc([N+](=O)[O-])[nH][nH]1
12992,0.5736098241946557,0.7494249543398874,0.0268374275025238,0.2968056230086531,0.5062789493982397,0.0479352866455109,0.0660275222592545,0.0255705431344212,0.3491142385432288,0.4014155180729904,9.134120781371808e-05,1.0,0.6363139640189709,0.3559045590776771,0.2605224282221391,0.9434621210183606,0.0058633814946676,0.3766652260234397,0.0243494190118711,0.0530777646239325,0.855678152957074,0.040215895085138,0.0371505240915517,0.2501124348329384,0.1573309331468803,0.0151149535924887,0.2040017882199578,0.4879990694147714,0.0510839832329831,COc1cc(NC(=O)c2cc3ccccc3cc2O)c(OC)cc1Cl,3,1.377540581,COc1cc(NC(=O)c2cc3ccccc3cc2O)c(OC)cc1Cl
1110,0.5735975077048303,0.5084062396768333,0.0127714325303351,0.3106110369275682,0.2904098105702824,0.0126340903972739,0.0059174887139583,0.0251354783948393,0.3524253841525919,0.2517115291993357,0.0292568759261472,1.0,0.5070753432179701,0.3618997247842134,0.0827229473008556,0.972842724494334,0.0,0.6624111291841428,0.0115874355704818,0.0286317194552897,0.7110139162440067,0.0,0.0121241292649403,,,0.0,0.03473530149713,0.4883122483238746,0.1520626122868557,CCCCNCCO,2,2.017552467,CCCCNCCO
8784,0.5732464390851695,0.9354150726724751,0.0263188107444723,0.2590277739447191,0.295765875021368,0.0252681807945478,0.0067195299201744,0.0293436126776298,0.3524658694710766,0.2931791558312102,0.0279555612722805,1.0,0.5664002998023462,0.3611258899327342,0.0908999863934779,0.9690846173241991,0.005497857406268,0.6935726527772879,0.0238788814856054,0.0,0.7111719118553899,0.0,0.0169007294369694,,,0.0,0.0347445242352844,0.4882608856720061,0.1331109047670216,CCC(N)(CO)CO,2,1.433482741,CCC(N)(CO)CO
1907,0.5734020158505888,0.7033535022454656,0.0206021496862566,0.2867777765535363,0.238286411496581,0.0,0.0059459655503056,0.0127861782699873,0.352450652307626,0.2169833489609214,0.0286976568648714,1.0,0.4771253656527126,0.3618269576183047,0.0685520676244147,0.9726180862527816,0.0,0.732063994135859,0.0186921930281424,0.0264315859727644,0.443006182445572,0.0,0.0111627725360866,0.0182557251738753,,0.0,0.0174346227923846,0.5357255972437667,0.3501974422392534,CC(N)CCN,2,1.814908255,CC(N)CCN
8160,0.4405332326071023,0.7042394134658652,0.011662938696332,0.2909752170497202,0.3133655797735309,0.0243535917590549,0.0059356803246145,0.0182619796326082,0.3524253375083071,0.3066239025948651,0.0582294114244296,1.0,0.4745543817229789,0.3619092667042068,0.0914804032066037,0.9728171737013934,0.006243389911178,0.5224649959348422,0.0105817065067078,0.0289035036829259,0.8533601821412238,0.0,0.0121846750061804,0.0233287394257254,,0.0,0.0347779242529552,0.4882167811053163,0.0,CCCCOC(O)CC,2,1.842487709,CCCCOC(O)CC
5960,0.4399633200888657,0.7287847369737953,0.0049605099071636,0.2865643485444573,0.3258082990547539,0.011719501361781,0.0109367130363333,0.0067413735579888,0.6192062512248391,0.3227231185358462,0.0090982735100735,1.0,0.4925330247672419,0.3572496775483711,0.2177811497644537,0.9500592011127248,0.0,0.5131881812251777,0.0045006375603886,0.0,0.853381626621445,0.0259013472962105,0.006323101667144,0.0785568739208263,0.0145070877644708,0.0251192423313161,0.0347536221157971,0.4882434652797176,0.0,c1ccc(C2CO2)cc1,2,1.499258606,c1ccc(C2CO2)cc1
10682,0.5911428170791047,0.7051612140949017,0.0129337476988855,0.3166106972606406,0.3150451225809177,0.0,0.0053850122380376,0.0183580028414777,0.3418342162647172,0.2350198630523098,0.0394734512273189,1.0,0.5629929511827954,0.3624429801335016,0.1033670546661744,0.975598266941486,0.0,0.5628997865068031,0.0117347030405344,0.0572634389105794,0.8585998904078556,0.0,0.0188994940583754,,,0.0,0.0349000356473733,0.4858770206269197,0.2760047212332534,CCCN(CCC)N=O,1,2.433339725,CCCN(CCC)N=O
9041,0.4401961954621032,0.7045254754914525,0.0153170094419921,0.2882221493998265,0.3805382119180174,0.0360730931208359,0.005966705557198,0.037601898605677,0.3524240701686216,0.2935986767757277,0.0677038911330104,1.0,0.4836880229447246,0.3619092664722302,0.0980147177213608,0.9728171504121708,0.0060587090966886,0.4946155575201183,0.0138970205276485,0.0289035036829259,0.8534788916803335,0.0,0.0186734027534235,0.0389158069072381,0.0048356959214902,0.0,0.034768425386974,0.4881890412195424,0.0,CCCCOCC(C)OCC(C)O,2,1.706876892,CCCCOCC(C)OCC(C)O
3863,0.5747374047853773,0.7547872878581744,0.0301708268176329,0.2953651663996202,0.3733685144171804,0.0244962839219488,0.0660667432305692,0.0162971983125401,0.3473227131421586,0.4505465049513944,9.134120781371808e-05,1.0,0.8400153068650337,0.3584907506281833,0.3377464977379156,0.9561280406527018,0.0059250464290919,0.5667785103345504,0.0273737899822201,0.0,0.8556592416662173,0.0174717961865183,0.0354285196704782,0.0341831316257422,0.0790736641433735,0.0035123978125444,0.2040105721656568,0.4879528535898946,0.1950834116144596,Nc1cc(Cl)nc(C(=O)O)c1Cl,3,1.520054414,Nc1cc(Cl)nc(C(=O)O)c1Cl
4358,0.6024029854252342,0.9361500652721306,0.018915655495952,0.2688799773428911,0.446011170084186,0.0,0.010898862301544,0.0143113477691795,0.3534099300199191,0.3693628502680119,9.134120781371808e-05,1.0,0.5881114212945635,0.3574269747318022,0.21566305767413,0.9510171180599768,0.0046118890045429,0.2288107879910224,0.0171620480954005,0.0530777646239325,0.9951914689229432,0.015187781574879,0.0262839170564001,0.1178359527230707,0.011514283189158,0.0130272794573251,0.0347619278017797,0.4877011505463442,0.2161418186509067,C[N+](C)([O-])c1ccc(N=Nc2ccccc2)cc1,2,2.040123842,C[N+](C)([O-])c1ccc(N=Nc2ccccc2)cc1
8726,0.5743105025687687,0.7033559763205889,0.0163463251449949,0.3105415343704097,0.3491861812274848,0.0,0.0051599884854002,0.045728578586188,0.3524240715103889,0.2145258724864303,0.0190403006249754,1.0,0.4750043270359911,0.3626342317351773,0.0800523913108183,0.9766265283186252,0.0,0.5308348316808598,0.0148309118011529,0.0,0.7117720987302013,0.0,0.0188236373147547,,,0.0,0.0175235782981509,0.5355215762698587,0.3221091088073529,CN(C)CCCNCCCN,2,1.98783917,CN(C)CCCNCCCN
7693,0.444768087577154,0.9408401542585306,0.0736831687088026,0.0300163948119526,0.4235624393316914,0.1362647687419776,0.1359258202926501,0.0198492817575011,0.3500445858907668,0.5712055369020387,9.134120781371808e-05,0.0,0.5342357653820416,0.5004202869596653,0.2961117549011827,0.8690515959825408,0.031058785851568,0.599670757407222,0.0809468220757528,0.0,0.8557822055041218,0.0,0.1007254608943742,,,0.0,0.1651227387819683,0.4879559711083704,0.0,O=P1(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O1,2,2.042637963,O=P1(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O1
11962,0.9956564728925376,0.755225885150681,0.0300124705556325,0.3276819759597923,0.493092054175576,0.0349053397452203,0.0114011760842378,0.0305251959663848,0.3472720041200223,0.4285332228178345,9.134120781371808e-05,1.0,0.7013797025846878,0.3569859057081662,0.2710224847777032,0.948863517480486,0.0106608972151296,0.5122304996819732,0.0272301144016809,0.1325871152206295,0.995353104442244,0.0247360000807507,0.0438391333358153,0.2381123744593389,0.1230109969378057,0.0112819549522427,0.0608287850673876,0.4132595168203576,0.1691588170258824,CN1C(=O)CN=C(c2ccccc2F)c2cc([N+](=O)[O-])ccc21,1,2.877895664,CN1C(=O)CN=C(c2ccccc2F)c2cc([N+](=O)[O-])ccc21
1796,0.6024581981302741,0.7539293424098829,0.0199924780775549,0.2951538776078008,0.4465823885454857,0.0,0.0117700101668747,0.0164785442572116,0.352906107990465,0.3767510060020696,0.039656327758634,1.0,0.5463669036353905,0.3564715566894451,0.2063766732186961,0.9463331006114448,0.0,0.5283203128039409,0.0181390420430667,0.0471268450854866,0.7400700554106109,0.0220989586662641,0.0270232087238212,0.1200420360668917,0.0491289163391381,0.0091875655461438,0.0191597395677898,0.5251118144592397,0.2825898478054772,CC(C)=CC(C)N=Nc1nncc2ccccc12,2,2.588380154,CC(C)=CC(C)N=Nc1nncc2ccccc12
11794,0.5877927818951079,0.7298899797393484,0.0329064312436904,0.3171865679945144,0.4796008195810869,0.0237243870493498,0.0109404148084844,0.0236597603250073,0.3488794158037668,0.377486647509197,0.0192231771562905,1.0,0.6217239213011533,0.3572735676426365,0.2112723033574093,0.950184603511426,0.0,0.538116180306208,0.0298557856360338,0.1639110932624475,0.8558206130909726,0.0115247779118753,0.0382996789637929,0.1445562213644906,0.020159000138668,0.0123889882138591,0.0348149063199422,0.4879708741820203,0.227175340299238,O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1,2,2.244271298,O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1
11347,0.4400937607620807,0.9375348685026867,0.00730814149132,0.228320216117567,0.5189796052956943,0.023439002723562,0.2092896988983762,0.0134201716986649,0.341558875631746,0.3696241123095244,0.0285147803335563,1.0,0.6001814441210424,0.3568682215804755,0.2782866759097733,0.9476499896877084,0.0,0.3868307781324981,0.0066306280418814,0.0236892679203112,0.853771138909375,0.0313270503656805,0.0368702599213139,0.2109177755004261,0.1256954949941451,0.0090689721554932,0.5909227468801658,0.4881904903797889,0.0,C=CCOc1c(Br)cc(C(C)(C)c2cc(Br)c(OCC=C)c(Br)c2)cc1Br,3,1.999238571,C=CCOc1c(Br)cc(C(C)(C)c2cc(Br)c(OCC=C)c(Br)c2)cc1Br
4602,0.5743838844963027,0.939110827744466,0.0129772956709356,0.2646736245003964,0.5058524497891678,0.0235816948864559,0.0114598609481902,0.0572244952811063,0.3491032149012583,0.3902571130494265,0.0185727532186544,1.0,0.5347857245386803,0.3569769738573904,0.173719110681141,0.9487083865513452,0.0055595223406923,0.4985144482012503,0.0117742138251827,0.1169987955313202,0.8556849344162122,0.0089724899003046,0.0260805830739926,0.1698918748372291,0.0217606316467063,0.0139625960406593,0.0348073083215712,0.4880086009907919,0.1021361140498144,CCOC(C(=O)N(C)CCN(C)C)(c1ccccc1)c1ccccc1,2,2.780026576,CCOC(C(=O)N(C)CCN(C)C)(c1ccccc1)c1ccccc1
5607,0.5735974197745077,0.7069572713987179,0.004762564579663,0.332441082996297,0.2666720494210046,0.0,0.0090914591966188,0.0132945681030514,0.3473373943172366,0.2378341890909422,0.0205244918101572,1.0,0.4446878179643812,0.3588848272014769,0.0948177930788159,0.958080449318784,0.0,0.6277948047902371,0.0043210430847147,0.0286317194552897,0.5729424267471575,0.0,0.0063020027571466,0.0149057371868254,,0.0,0.0174590234419408,0.5356920576689035,0.1694621428556084,C=C(C)CNCC,0,3.297440963,C=C(C)CNCC
5721,0.4395840346929396,0.9356395534985256,0.016017735901344,0.2536825505009576,0.3408135348935015,0.0252681807945478,0.0092246535404958,0.0237443960008886,0.3524658694710766,0.2809779565904213,0.0285147803335563,1.0,0.499055807033069,0.3588605656466693,0.1308306214778949,0.9579319900072952,0.0,0.6464557917312876,0.0145327849715342,0.0236892679203112,0.7111721812135506,0.0109890109890109,0.0114647420138499,,,0.0128254634190825,0.0347445287535361,0.4882608856720064,0.0,OCC1(CO)CC=CCC1,2,1.909855439,OCC1(CO)CC=CCC1
12361,0.5732483853338366,0.9410940573743418,0.0533502246679467,0.0318682831945099,0.4665369845805027,0.0641810172885227,0.1359576985030415,0.0262860389827854,0.3449477032539231,0.4512998539329599,0.0158038869754486,1.0,0.7537572010875965,0.3558643414945485,0.2667475081227641,0.8461311271405058,0.0257964135057685,0.5581664511493949,0.0544243099082271,0.0492196822288101,0.8553366612009429,0.0259185590438408,0.0537370552355383,0.1848801765042918,0.0701041921780055,0.0097704595929938,0.1745610703073199,0.4878236838430457,0.0557384472108523,Nc1ccc2cc(S(=O)(=O)O)ccc2c1CS(=O)(=O)O,3,1.537742464,Nc1ccc2cc(S(=O)(=O)O)ccc2c1CS(=O)(=O)O
9702,0.4423063217511664,0.7481264025085563,0.0104119242265286,0.2760893953174425,0.4598120698757555,0.0235816948864559,0.0115663871571068,0.013284044807376,0.3490549780913753,0.4005776421769762,0.0838774673998598,1.0,0.4758431765765817,0.3568606664427884,0.1736646539891861,0.9481565304561896,0.0,0.4061035480265557,0.0094466694204486,0.0,0.8565174238209886,0.0434743690854819,0.011987540528009,0.2537600896182884,0.0905094303018445,0.0534422323715716,0.0348406395395238,0.4879504039214583,0.0,COC(=O)C1CCc2cc(C3CCCCC3)ccc21,1,2.7994431,COC(=O)C1CCc2cc(C3CCCCC3)ccc21
5397,0.5736085493332694,0.940253142165224,0.0330449929729408,0.0319653884935154,0.3828611286614569,0.0439527021689362,0.1359162595276181,0.030560477145161,0.3416806042075626,0.4314774263406926,0.0286976568648714,1.0,0.6962466050590396,0.3596574264692704,0.1683948283441299,0.8462607355443642,0.0271145454581926,0.5559124506306956,0.0329915051813006,0.0,0.8557208662679829,0.0,0.0357691385516029,0.0149057371868254,,0.0,0.1745516878542742,0.4879044681139213,0.0931174384798173,C=CC(=O)NC(C)(C)CS(=O)(=O)O,3,1.316453207,C=CC(=O)NC(C)(C)CS(=O)(=O)O
3896,0.4405770415143772,0.7107082572931794,0.0226251509333122,0.3211736422076514,0.4509661284700128,0.059512095844398,0.0106827733917692,0.0586550726938334,0.3527077423586587,0.3358834931556052,9.134120781371808e-05,1.0,0.5383279360671164,0.3574631244751971,0.1533205306654225,0.9510662562950932,0.0,0.3827007774957803,0.0205276485695299,0.0,0.8538680830949035,0.0063445084526332,0.0322168412815835,0.0459555744390326,,0.0069812980203296,0.0347890981751037,0.4881881297403837,0.0,OCCOCCOCCOCCOc1ccccc1,2,2.331515667,OCCOCCOCCOCCOc1ccccc1
785,0.4422696311707879,0.7298525959031784,0.0104119242265286,0.342444960184146,0.3564702122510518,0.0235816948864559,0.0109050261061383,0.0127756549743119,0.3491609331566654,0.4180564512006689,0.0103079165089854,1.0,0.5286706772879272,0.3572673879050065,0.2036746680575555,0.9501185613191911,0.0,0.4141908215738297,0.0094466694204486,0.0,0.8565234914284212,0.0051802694592421,0.0122272866920608,0.0716843065406138,0.0145070877644708,0.0069812980203296,0.0348392674113973,0.487954381434673,0.0,CCOC(=O)c1ccccc1,2,1.85438413,CCOC(=O)c1ccccc1
4463,0.5769659942538314,0.7321355759718591,0.0161760921633444,0.2909204303298272,0.3869394804594129,0.0118621935246749,0.0660253077547858,0.0053620662121454,0.3253458192789896,0.3683029194129723,0.0190403006249754,1.0,0.6498309235970788,0.3570319952470199,0.2775887164136232,0.9489700185258032,0.0052035572827264,0.5028828043661424,0.0146764605520734,0.024338748829441,0.8556416667410667,0.0084593446035109,0.0170218228827172,0.1218629925191683,0.0426752498792811,0.0060459814369954,0.2040017837504826,0.4880211436057647,0.0821288160755416,CC(C#N)c1cccc(C(=O)Cl)c1,2,1.847488784,CC(C#N)c1cccc(C(=O)Cl)c1
11223,0.5740464505714764,0.7417122030906647,0.0226568221857123,0.278859461486655,0.5478185281133068,0.058740198971799,0.0114149835834834,0.0586300635366076,0.3491033690944239,0.4261334509358687,0.0665955756991949,1.0,0.5413797966628485,0.3569965532461139,0.1730477158220328,0.9487970422312044,0.0,0.3750093676383177,0.0205563836856378,0.0264315859727644,0.856585593023064,0.0365147320579446,0.0387903188492557,0.2963088643464166,0.0726841904762532,0.0215791241667279,0.0348470703112052,0.4879209527177454,0.0430253679904188,CCN(CCCCOC(=O)c1ccc(OC)c(OC)c1)C1CCc2cc(OC)ccc2C1,2,2.100929549,CCN(CCCCOC(=O)c1ccc(OC)c(OC)c1)C1CCc2cc(OC)ccc2C1
5654,0.5732472951465242,0.7295845688355321,0.0250677962746689,0.3487296688180719,0.339655642293069,0.0244962839219488,0.0109155500475416,0.0112589689847476,0.3473602658162273,0.4218991194247313,9.134120781371808e-05,1.0,0.6460458091367091,0.3572419379527334,0.2293563331356831,0.9500376457635732,0.0059250464290919,0.5867040804258254,0.0227438443993462,0.024880933399369,0.855658617381971,0.0115556796277628,0.0171561822911967,0.0912074114891395,0.0190096627068851,0.0060459814369954,0.0348385483065056,0.4879529628584819,0.1097218404565544,Nc1ccc(C(=O)O)cc1,3,1.234067824,Nc1ccc(C(=O)O)cc1
2959,0.4426950327208574,0.7500922091176454,0.0281319899443773,0.3108964808818927,0.5093755865710938,0.0706023924964739,0.0111571881027134,0.0522039270940157,0.3488873103858662,0.4370822569285972,0.0584224106444807,1.0,0.529250523474568,0.3570628345681332,0.158056931956051,0.9490914882761204,0.0118500928581839,0.4167704420022888,0.0255239668827786,0.0578070073658518,0.8568992650574208,0.0084593446035109,0.0382903469691518,0.1647850715698737,0.0575264994862477,0.0060459814369954,0.0348649652355618,0.4878635221492713,0.0,CCCCOCCOC(=O)c1ccccc1C(=O)OCCOCCCC,3,1.640775448,CCCCOCCOC(=O)c1ccccc1C(=O)OCCOCCCC
5760,0.4426926872673935,0.7307677604365486,0.0307448682673845,0.2603281594251359,0.5253469719189462,0.0706023924964739,0.0083025546342206,0.0501703677617595,0.3488704371259963,0.3943367664027508,0.1323480586878437,1.0,0.5189641444059491,0.360094592113282,0.1519323346194913,0.9639644638104116,0.0,0.4098513675199574,0.0278946139616745,0.0561790697707233,0.8568971378747834,0.1341633237803418,0.0382359375628299,0.2565135654325055,0.1088149384773876,0.1275948972536128,0.0348649285081559,0.4878635274678564,0.0,CC1CC2OC2CC1COC(=O)CCCCC(=O)OCC1CC2OC2CC1C,2,1.963598522,CC1CC2OC2CC1COC(=O)CCCCC(=O)OCC1CC2OC2CC1C
8089,0.5749770972495016,0.755150488407132,0.0214929036600091,0.2720498547036062,0.5280025411517987,0.0360730931208359,0.0111815259877237,0.0488370710307139,0.352444008115062,0.4027959862910514,0.0743923982239484,1.0,0.5553613847722813,0.3572366431914036,0.1899093961538898,0.9499412485929648,0.0,0.3767949492068554,0.0195003681686751,0.0814948914008186,0.8538099541243517,0.0593506460457908,0.0329662824900208,0.3013454317505477,0.115754087992646,0.0559979953599685,0.0347726269588551,0.4881693287116903,0.0967520037693209,COc1cccc(/C(O)=N/C2CC3CCC(C2)N3Cc2ccccc2)c1OC,1,3.41302363,COc1cccc(C(O)=NC2CC3CCC(C2)N3Cc2ccccc2)c1OC
6905,0.5891356062740989,0.7301897233081465,0.0200874918347552,0.2680858427969607,0.3209050782801613,0.0,0.135864850708094,0.0166530914131882,0.3491228430609314,0.3318531640502494,0.0197823962175663,1.0,0.6815547856828108,0.3613355711463304,0.224809818735614,0.8452111492088928,0.0,0.5598126444576261,0.0297516208401429,0.0530767693175824,0.7297669533838599,0.0179449798006093,0.0246790214051291,0.0307370380080616,0.0239506741958061,0.0038476390257247,0.1745121537563,0.5301401299801489,0.3949009153119177,CC1=NN=C(N)C(=S)C1,2,1.854264521,CC1=NN=C(N)C(=S)C1
5920,0.1822529477188281,0.7242508414439153,0.0,0.210128218341824,0.2406707098182033,0.0,0.2093614691186329,0.0076168022514158,0.352224701796586,0.2894426362327491,0.0111182305640245,1.0,0.5845240895729156,0.3641091004195095,0.531671660449242,0.9780206760637692,0.0,0.7435829562256551,0.0,0.0,0.4417029872566188,0.0,0.0220978686736236,,0.0145070877644708,0.0,0.5909242630020095,0.7966084477630284,0.0,BrC(Br)C(Br)Br,2,2.459460341,BrC(Br)C(Br)Br
1859,0.5762315484758884,0.7647770003088011,0.0242839327777667,0.29806652861598,0.5266703643412894,0.0,0.0660275631830465,0.0477508446163026,0.348880896323437,0.4558363227821212,0.0192231771562905,1.0,0.6342896420851273,0.3568751363168333,0.2203998877906588,0.94831122449175,0.0,0.4762108287702794,0.0220326502756775,0.1900123313496391,0.8559042357480425,0.0468104543313176,0.0468072216256461,0.2301023737559167,0.047555735565501,0.0260165551944432,0.2040017893118014,0.4879707605618779,0.1952382892592796,O=c1[nH]c2ccccc2c(=O)n1CCCN1CCN(c2cccc(Cl)c2)CC1,3,1.717196069,O=c1[nH]c2ccccc2c(=O)n1CCCN1CCN(c2cccc(Cl)c2)CC1
13062,0.441391562763493,0.5232020537449754,0.0067578534808685,0.3368534890976802,0.2654883583347613,0.0118621935246749,0.0088280019434189,0.0064171610508044,0.3417799463513146,0.3198153584192105,0.0292568759261472,1.0,0.4758212299714663,0.3591665940876249,0.1341610678718666,0.95942077206384,0.0,0.5339578693633528,0.0061313553995079,0.0280895348853616,0.854609194830294,0.0,0.0056505834416551,,,0.0,0.03480494199586,0.4880212875651355,0.0,CC/C=C\CC=O,2,1.798743581,CCC=CCC=O
8040,0.4426014617895129,0.7085567726433427,0.0208238484530572,0.2753900654969914,0.5050041947893997,0.0471633897729119,0.0075733143512054,0.0254887345313112,0.3488704371140942,0.3937577163670673,0.1546513989154712,1.0,0.4662590831752227,0.360771028161102,0.1132560473987201,0.9672639469666314,0.0,0.4098261863007555,0.0188933388408972,0.0561790697707233,0.8568326950630457,0.0,0.0249361688327598,0.1607958668646479,0.0154739299563661,0.0,0.0348578249956275,0.4878635274678563,0.0,CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC,3,1.568831518,CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC
9951,0.5769664743610468,0.9378629033928084,0.020380450919456,0.02124280263084,0.423898942014126,0.0335766908642588,0.1429066320205192,0.014436951364793,0.3253576253810826,0.4687414100517946,9.134120781371808e-05,0.8724958062211261,0.8461238277061844,0.3572289344156913,0.2880678942773235,0.8269886085452923,0.006668792743928,0.4499385345832052,0.0335410642768628,0.1138594016543095,0.8541124119462739,0.0144410045370474,0.0437774500130359,0.0912074114891395,0.0239506741958061,0.0052359735152472,0.2040017888295275,0.488252635769525,0.0677054702771925,COP(=S)(OC)Oc1ccc(C#N)cc1Cl,1,3.4435273960000004,COP(=S)(OC)Oc1ccc(C#N)cc1Cl
1548,0.5732477877985034,0.741518286568007,0.0250677962746689,0.2981332819545346,0.4369794376379166,0.0244962839219488,0.0660273524891924,0.0110708833688522,0.3491495608191047,0.3725445957773242,9.134120781371808e-05,1.0,0.6502933729760833,0.3570071334372324,0.2793142459866007,0.948772882751599,0.0,0.5351204636357665,0.0227438443993462,0.0706502983327036,0.8556471008317743,0.0269725124676638,0.0234561196547546,0.2039047728136331,0.0744656605843202,0.0112819549522427,0.2040017850191655,0.488012603441424,0.0645729229505735,Nc1ccc(C(=O)c2ccc(Cl)cc2)cc1O,2,1.849824648,Nc1ccc(C(=O)c2ccc(Cl)cc2)cc1O
8512,0.576966160254816,0.7285753353362117,0.0234842336546645,0.3221294479735847,0.3510464844978124,0.0353011962482369,0.0090237638584809,0.0266416410887282,0.325306769253675,0.4386528109775537,9.134120781371808e-05,1.0,0.6527743873413437,0.358871316821639,0.1952664794824986,0.9581312569302272,0.0059250464290919,0.4183980223814731,0.0213070885939548,0.0311036371654511,0.8565390458722734,0.0,0.0240679558501056,0.0338304877830428,0.0145070877644708,0.0,0.0348414531749522,0.4879383810884906,0.0964107376052454,C=C(C#N)C(=O)OCCOC,3,1.394810679,C=C(C#N)C(=O)OCCOC
7909,0.5760573020720721,0.7616774129938566,0.0262673449593222,0.2964508084737827,0.5049347505897749,0.0589894048636986,0.0660274919571228,0.0331119734616543,0.3491082188711358,0.4345766035639263,0.0103079165089854,1.0,0.6488891991773893,0.3572332925119791,0.2353273238739876,0.9497895487606252,0.0059250464290919,0.3766351112135591,0.0238321869219302,0.0,0.856708986785728,0.0197910818234068,0.0444357132586624,0.1768860402201211,0.1254091534639454,0.0115157840980762,0.2040017882910394,0.4877104014101157,0.0503933163181444,CCO/N=C(\OC(=O)c1ccccc1)c1c(OC)ccc(Cl)c1OC,3,1.385,CCON=C(OC(=O)c1ccccc1)c1c(OC)ccc(Cl)c1OC
2039,0.5748750297692358,0.936721111771836,0.0295334428630812,0.2615639424403345,0.53596255077809,0.0711755555106657,0.0118850871228491,0.0864805502855102,0.3488882190775785,0.426799715550467,0.0190403006249754,1.0,0.5540019670585651,0.3565745131977555,0.1662687204837686,0.9467587787879418,0.0,0.5641669574705763,0.02679549577055,0.0,0.8558189275314413,0.0188198835219952,0.0374237275183147,0.2808818008720361,0.0505470073738692,0.012091962873991,0.0348197430239195,0.4879708747909902,0.0908013425279087,C[N+](C)(CCO)C(=O)Cc1ccc(-c2ccc(CC(=O)[N+](C)(C)CCO)cc2)cc1,2,2.1780821390000003,C[N+](C)(CCO)C(=O)Cc1ccc(-c2ccc(CC(=O)[N+](C)(C)CCO)cc2)cc1
5951,0.4396142265921854,0.7042381324619775,0.016017735901344,0.2822869037614866,0.2677615743295912,0.0252681807945478,0.0062979894310895,0.0232360061678245,0.3524214299408409,0.2873836716817381,0.0382638082284071,1.0,0.4939009570035041,0.36156734502951,0.0904417643839736,0.9710860302055024,0.0060587090966886,0.6920475539364741,0.0145327849715342,0.0,0.7113909088429022,0.0,0.01129279233443,0.0307370380080616,,0.0,0.0347451591681201,0.4882590152382242,0.0,CCCC(O)CO,3,1.017611677,CCCC(O)CO
1593,0.5734185261435167,0.9351960619685212,0.0414259981393139,0.2602492654797498,0.3819028140110482,0.0471633897729119,0.0074686625291788,0.0257393021674887,0.3468281064868622,0.465280160722356,0.0205244918101572,1.0,0.6556413198491814,0.360471228788228,0.141399978834299,0.9657602059361676,0.0174709661445171,0.4292287386494473,0.0375855318690396,0.0236892679203112,0.8568349166091825,0.0,0.035242290543614,0.0182557251738753,0.0024178479607451,0.0,0.0348579062732599,0.4878625821141038,0.1624248055661668,CC(C)(COC(N)=O)COC(N)=O,2,1.879880697,CC(C)(COC(N)=O)COC(N)=O
11616,0.9975499259574993,0.960213140282858,0.0049367564678635,0.2517090075378083,0.446830868729539,0.131205378819149,0.0038479369950353,0.0359593558704244,0.3527356121543959,0.548845176122586,0.0452595555481943,1.0,0.5497830463647148,0.3637654739159028,0.3294930373662812,0.9819139863226684,0.0352469625072947,0.634495082801132,0.0044790862233077,0.0,0.9975089303375422,0.0190665410381474,0.0760215906759428,,,0.0024836403114749,0.060938263835428,0.413055217515192,0.0740293308586406,FC(F)(F)N1C(F)(F)C(F)(F)OC(F)(F)C1(F)F,3,1.679778333,FC(F)(F)N1C(F)(F)C(F)(F)OC(F)(F)C1(F)F
8101,0.4413983997628845,0.7385205279765596,0.0067578534808685,0.34172516765332,0.4025979723994648,0.0118621935246749,0.011373473739884,0.0059087712177403,0.3491925966449101,0.3492718384964492,9.134120781371808e-05,1.0,0.4662245766021149,0.3570252266840354,0.26087725216287,0.948910074491006,0.0,0.5345815284489096,0.0061313553995079,0.048677497658882,0.8556466879514231,0.0103605389184842,0.0059328054309082,0.1519428484264471,0.0345428495674741,0.0139625960406593,0.0348050468060285,0.4880211749256314,0.0,O=C(c1ccccc1)c1ccccc1,3,1.486083843,O=C(c1ccccc1)c1ccccc1
13083,0.4416863169322707,0.958536121414128,0.0375423108137532,0.2374384233838225,0.5235489071159932,0.0616266582411716,0.0108986191269975,0.0457525283943397,0.3488583771777264,0.3655788432533712,0.0859107549575813,1.0,0.5165065205838099,0.3575186854536018,0.1701375631315769,0.95131146607524,0.0292913344308713,0.5321992473106509,0.0340618882563172,0.0732679372434588,0.8558181802805539,0.098177909391012,0.0291595334007409,0.2590228543765338,0.1359746185059049,0.0719538929542194,0.0348232585756942,0.4879714641377904,0.0,C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12,2,2.272395153,CC1CC2C(C(O)CC3(C)C2CCC3(O)C(=O)CO)C2(C)C=CC(=O)C=C12
4215,0.9974355602114592,0.936881661883149,0.0166234486034957,0.1126546285585055,0.517919259676519,0.1096233659897941,0.1358737243459443,0.0110722843636215,0.3490386798917242,0.492059960507106,0.0274323351245656,1.0,0.8415266893590959,0.3569305843845893,0.3614165486764178,0.8450953623104299,0.0558709012881204,0.5601524224318559,0.0252258400531599,0.024338748829441,0.997537797437399,0.0387798649865192,0.0825871762051094,0.0952757630793994,0.0951006615459429,0.0370349158105768,0.2040017966549253,0.4130334295359,0.0941939243486345,O=C(Nc1nc(C(F)(F)F)c(Cl)s1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,1,3.807250621,O=C(Nc1nc(C(F)(F)F)c(Cl)s1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
11396,0.440541031706479,0.9354150726724751,0.0109622122369801,0.0273572991321892,0.295765875021368,0.0328512176329117,0.6409695861685436,0.0305244111266983,0.3524658694710766,0.5145792845216859,0.0097520248188984,1.0,0.5974639796606945,0.3673270289446085,0.1435870307167236,0.4907934381483337,0.00873915549145,0.4813176636053241,0.0099459420628221,0.1219524958003694,0.8539352856097142,0.0,0.0254236194072393,,,0.0,0.1399254410565897,0.488260885672006,0.0,CO[Si](C)(OC)OC,3,1.134207013,CO[Si](C)(OC)OC
5477,0.5815812936144991,0.9378703364950584,0.0291494289277301,0.020892258667915,0.4722114581891944,0.0345652543005936,0.1429084748251341,0.0178258815555805,0.3472681639922678,0.4684134609617233,0.0593473827683866,0.8709448012987928,0.706373698695906,0.3571986238322688,0.1841991522380839,0.8270248157032712,0.0114799567110164,0.448736387454808,0.0414970995492178,0.0529704682847307,0.9952013709170264,0.01366484520812,0.051346034059531,0.0915309634548875,0.0290743092878209,0.0052359735152472,0.174834642733175,0.4852863202216968,0.119028141040289,CCOP(=S)(NC(C)CC)Oc1cc(C)ccc1[N+](=O)[O-],2,2.722270814,CCOP(=S)(NC(C)CC)Oc1cc(C)ccc1[N+](=O)[O-]
11544,0.4426135849504269,0.7082500353718019,0.0208238484530572,0.2979800453513582,0.5903531219311484,0.0471633897729119,0.0080521875898331,0.0254887345313112,0.348870435445223,0.396591398975502,0.3237078424847454,1.0,0.4320271324513844,0.3608992573137986,0.1056064110178423,0.9679072389772776,0.0,0.4122961957706571,0.0188933388408972,0.0561790697707233,0.8568372930789463,0.0,0.0248995743507878,0.1023807929847172,0.0029014175528941,0.0,0.0348581457508483,0.4878631539992633,0.0,CCCCCCCCCCCCCCCCCC(=O)OCCOC(=O)CCCCCCCCCCCCCCCCC,3,1.978571846,CCCCCCCCCCCCCCCCCC(=O)OCCOC(=O)CCCCCCCCCCCCCCCCC
12572,0.5735999072980904,0.7123478459587936,0.004762564579663,0.3089246144898759,0.4349248104886514,0.0,0.0111954368369737,0.006678571760182,0.3548186217171152,0.3034090412121127,0.0292568759261472,1.0,0.4482074138698763,0.3572095951170661,0.186933238749107,0.9499024134525615,0.0,0.5905794597439833,0.0043210430847147,0.0535126528546587,0.5861642176690489,0.0188507852378826,0.0067515888649297,0.1368855119733855,0.0088235038151023,0.0130272794573251,0.0174595409446159,0.5356919003308384,0.074756543330471,Cc1ccc(NCCCc2ccccc2)cc1,2,2.148708671,Cc1ccc(NCCCc2ccccc2)cc1
870,0.4421567757108784,0.9376467151824632,0.0140659949721886,0.0296962872939754,0.3525818555516699,0.0336788742236962,0.1358045524972018,0.0191407645317836,0.350413882739762,0.4228231952621374,0.0589715070170204,0.871708900967036,0.5666083922665232,0.3622396627100099,0.113800301611239,0.8679142182193899,0.0075394442534882,0.527448083547535,0.0162856270541118,0.0291569930313105,0.8546577164854129,0.0,0.025562845006519,,0.0036267719411177,0.0,0.1650819273796138,0.4881262318312946,0.0,CC(C)OP(C)(=O)OC(C)C,2,2.338736177,CC(C)OP(C)(=O)OC(C)C
11777,0.5741626037007437,0.7481825277911077,0.0267582493715235,0.2288677415878721,0.4625686005913515,0.0235816948864559,0.2091795479731475,0.0446384738265778,0.3490996730613641,0.3921103038468083,0.0205244918101572,1.0,0.6338094882848209,0.3572270140804723,0.1729165296565488,0.9495972667905664,0.0,0.3765833349780251,0.0242775812216016,0.1282503160122854,0.8556618991733839,0.0160413042753415,0.0375289870102296,0.1083099655295674,0.0737783374074686,0.0045344860777466,0.5908965432225441,0.4880091090085152,0.1833036766101496,CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC,2,2.8004812310000005,CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC
5204,0.4414351617703811,0.706956489905376,0.0104119242265286,0.3349526499366608,0.238286411496581,0.0235816948864559,0.0053959252642012,0.0197747573321566,0.3473440797742158,0.3330787428589312,0.0103079165089854,1.0,0.5372881108321136,0.36231565463257,0.1227423945211071,0.974201536173881,0.0,0.4967377851877496,0.0094466694204486,0.0311036371654511,0.8556527991716508,0.0,0.0116200809814441,0.0129087470659252,,0.0,0.0348073404303526,0.4880081150387403,0.0,COCC(C)=O,3,1.011,COCC(C)=O
11754,0.4408152452574676,0.705186122956686,0.00730814149132,0.2990805885549279,0.333360858629716,0.023439002723562,0.0087280468112141,0.0207954452883005,0.3524253448238725,0.3284546159584242,0.0385383564146769,1.0,0.4827784193909291,0.3592574145203041,0.1098317937321032,0.9598492755150924,0.0,0.5086082548525859,0.0066306280418814,0.0622072743309023,0.8539664459278058,0.0,0.0123837962888755,0.0233287394257254,,0.0,0.0347880552425857,0.4881818375186818,0.0,CCCC=CC(OC)OC,2,1.928558501,CCCC=CC(OC)OC
9199,0.5815836552812599,0.7624355253043795,0.0427957798056176,0.266675685880921,0.506189063402794,0.0593441834973329,0.0111931390770215,0.0372562726091923,0.3472052054225961,0.4335558567090247,0.0292568759261472,1.0,0.6459135383322876,0.3571075185680063,0.2213141593002026,0.9494115627489418,0.0284849570395395,0.4061004706026698,0.0388283256407032,0.1266774300738429,0.9952019808969608,0.0233419171272157,0.0487594930139259,0.1302333100711049,0.2378485177258093,0.0101017490821426,0.0349654095368794,0.4852840357647626,0.1007929967214815,COC(=O)C1=C(C)N=C(C)C(C(=O)OC)C1c1ccccc1[N+](=O)[O-],2,2.530050503,COC(=O)C1=C(C)N=C(C)C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
7963,0.5735992122099478,0.741288619990427,0.0127714325303351,0.1184328890380079,0.4975719242228914,0.0126340903972739,0.1356455029023172,0.0237637640709535,0.3544256667705884,0.3164530706142996,0.0733517391473968,1.0,0.5247197413724349,0.3570494957314474,0.1858235052890908,0.849328771251492,0.0060587090966886,0.5946537824796801,0.0206749160395826,0.0730154740651198,0.7113088173186936,0.032847577249212,0.0192716234456874,0.2316297201710379,0.0634643545436926,0.0506936617928245,0.1745016998421479,0.4883121182458855,0.0518886522509817,CC(NCCCCc1ccccc1)C(O)c1ccc2c(c1)CCS2,2,2.778,CC(NCCCCc1ccccc1)C(O)c1ccc2c(c1)CCS2
6461,0.573701830543347,0.9363612254606328,0.0268374275025238,0.2580424815485068,0.4384879166869181,0.0479352866455109,0.0109917653110063,0.0241706574533178,0.3490090783108991,0.4642945432026504,0.0377962608220861,1.0,0.6134713184490088,0.3572179710622026,0.1933146169834907,0.949837838129903,0.0176662937465381,0.3914986599745726,0.0243494190118711,0.0551706017672559,0.8566430467366059,0.0632242304934746,0.0312103816729246,0.0795644260808216,0.0701041921780055,0.0278380559726454,0.0348435035397127,0.4879305470570253,0.0680647906085389,CNC(=O)Oc1cccc2c1OC(C)(C)C2O,0,4.119942869,CNC(=O)Oc1cccc2c1OC(C)(C)C2O
1417,0.5740556788000795,0.7572754276099202,0.0184524634296007,0.2921876193045162,0.472808969565746,0.0354438884111308,0.0660246135147729,0.0313071384548834,0.3488551945549837,0.4208067689362335,0.0496900265284907,1.0,0.6023498208513004,0.3570219389490712,0.1821410429399158,0.9489926698977992,0.0059250464290919,0.4117276840949113,0.0167417970223235,0.0,0.856578759687877,0.011912857576339,0.0310748479808157,0.1835466615233661,0.0616756505584493,0.0052359735152472,0.2040017856286158,0.4879127654520041,0.0661199896770036,CCOC(=O)CN(C(=O)CCl)c1c(CC)cccc1CC,2,2.13216081,CCOC(=O)CN(C(=O)CCl)c1c(CC)cccc1CC
1904,0.6023986442539597,0.7107706663046719,0.0097864169916269,0.3428144468066023,0.3553067001095742,0.0,0.0106833850472959,0.006678571760182,0.3417850962699142,0.3171935261089887,9.134120781371808e-05,1.0,0.5286706772879272,0.357451770101424,0.2076822990486773,0.9510937625478776,0.0,0.5183579456455424,0.008879150877319,0.0,0.7397035290258266,0.0063445084526332,0.0132428278651272,0.0444267590521937,,0.0069812980203296,0.0191533306100629,0.5251143827431081,0.226610585956294,C=CCN=Nc1ccccc1,2,2.3198285380000003,C=CCN=Nc1ccccc1
6645,0.5752081125386967,0.9423304028285432,0.0381796947683049,0.0312132938975068,0.4846838536105325,0.0445509096199252,0.1359437865089614,0.0430119763338551,0.3467735141709508,0.431837021405521,0.0162303127096417,1.0,0.7740593237004789,0.3586796645514449,0.2875929126169224,0.8449066135683144,0.0275497656649389,0.5341013131696084,0.0477936818663457,0.0579415382563476,0.8559446070054885,0.049016781266059,0.0580671883414491,0.1104520536266862,0.0962106536458378,0.0523253662106444,0.1745521050872535,0.487922112692624,0.1752945156359556,CN1C(C(=O)Nc2ccccn2)C(=O)c2sccc2S1(=O)=O,1,3.630494817,CN1C(C(=O)Nc2ccccn2)C(=O)c2sccc2S1(=O)=O
3028,0.442252079956944,0.7069823357375806,0.0147667214315406,0.3834167330676617,0.204328640270571,0.0244962839219488,0.0082315721639257,0.0112589689847476,0.3416182798700747,0.415486599294837,9.134120781371808e-05,1.0,0.5964067070658906,0.3596637813229139,0.1909326136994999,0.9617275497248716,0.0059250464290919,0.58682622003981,0.013397747885275,0.0265811120099755,0.8556550331132675,0.0,0.0110080547151215,0.0129087470659252,,0.0,0.034838518765281,0.4879531136259744,0.0,C=CC(=O)O,2,2.061832321,C=CC(=O)O
5234,0.5886732688230418,0.746418013085349,0.0178705041667491,0.3176305381779288,0.4681831463677411,0.0235816948864559,0.0107010786103126,0.0433507463724176,0.3491770464362703,0.3957930552808502,0.0103079165089854,1.0,0.6098498837153592,0.3574514221817137,0.2078856590934928,0.951092926983788,0.0,0.4778458185271348,0.0162137892638422,0.084386735490483,0.8556685287266876,0.0474544863416045,0.034143730077424,0.1413165905768877,0.0479013483916122,0.0304409537425684,0.0348068849451987,0.488009930260122,0.2027295473621471,CC1=NN(c2ccccc2)C(=O)/C1=C\N1CCOCC1,2,2.277,CC1=NN(c2ccccc2)C(=O)C1=CN1CCOCC1
12327,0.5818496039438459,0.7583904108992223,0.0341574457134939,0.2963221145843454,0.3879518103183085,0.0243615874488421,0.0660271935665736,0.0100163783928855,0.3468490129150388,0.5424596298020548,9.134120781371808e-05,1.0,0.8216298931178642,0.357424723225747,0.3418792786133819,0.9508541038175692,0.0210640505901677,0.525958282929497,0.030990822722293,0.0265388823119662,0.995356982943321,0.0128886858791925,0.041958145835322,0.0591963696329168,0.0345428495674741,0.0052359735152472,0.2040017836918275,0.4852274066984038,0.1938829961086754,O=[N+]([O-])c1cccc(Cl)c1[N+](=O)[O-],1,2.829417425,O=[N+]([O-])c1cccc(Cl)c1[N+](=O)[O-]
7678,0.5740558848338957,0.7399376603155265,0.0332191848611413,0.277318221157327,0.597614295864744,0.0599401723330797,0.007985261811634,0.047111986625405,0.3472107684898941,0.4241387543304837,0.3132065963085677,1.0,0.4751907678898694,0.3609189968084531,0.1162119495736624,0.9680037290696064,0.0179807996880449,0.414434493742152,0.0301395449075986,0.0842686046560849,0.8566832092573831,0.0312858480778306,0.0373223427235736,0.2337940825651073,0.0534730385728846,0.0228461114111884,0.0348634987425884,0.4878636074614404,0.0323989505529916,CCCCCCCCCCCCCCCC(=O)O[C@@H]1C[C@@H](C(=O)O)N(C(=O)CCCCCCCCCCCCCCC)C1,2,2.482845725,CCCCCCCCCCCCCCCC(=O)OC1CC(C(=O)O)N(C(=O)CCCCCCCCCCCCCCC)C1
2767,0.5911794680635143,0.7115257764007097,0.0129337476988855,0.3289104409296588,0.3558880310832987,0.0,0.010896876042068,0.0122503963316724,0.3418146923887006,0.2958083234686695,0.0097486974477096,1.0,0.6127182829892746,0.3572735739041911,0.1944424727586091,0.9501846500376404,0.0,0.562696270100389,0.0117347030405344,0.0308318529378149,0.8586001598606191,0.0063445084526332,0.0186246449762071,0.0511884289605477,,0.0069812980203296,0.0349000421660678,0.4858769973850829,0.2219189351164386,CN(Cc1ccccc1)N=O,0,3.921342487,CN(Cc1ccccc1)N=O
11171,0.4422109376567127,0.9378560778559468,0.0140659949721886,0.0244094471768873,0.3353426763023782,0.0336788742236962,0.139143708181338,0.0202524250146473,0.3513583479366224,0.4577167910893431,0.0197823962175663,0.872796993011929,0.6704521918991756,0.3625088156507685,0.1464680081579975,0.8419625457012444,0.0067472271147498,0.5382484035465901,0.0253731075232125,0.0873746114050403,0.8545904904962186,0.0,0.031730664668499,,,0.0,0.1745771053228966,0.4881205430315779,0.0,CCCSP(=O)(OC)OC,0,4.292154699,CCCSP(=O)(OC)OC
2290,0.5732554112922827,0.7547944679316165,0.0207129990696569,0.3196682930984438,0.4012194455493806,0.0235816948864559,0.011163562326947,0.0127128531765052,0.3473296818022395,0.3865164438127895,0.029998971518738,1.0,0.5673826467874029,0.3570508824097372,0.1736651992084755,0.9490353411343594,0.0058633814946676,0.3808478169744448,0.0187927659345198,0.0,0.8556596511063025,0.011912857576339,0.0179201595870524,0.1120088015937799,0.0575264994862477,0.0052359735152472,0.0348069012173622,0.4880099448935683,0.0764621988237006,CCOc1c(CC)cccc1C(N)=O,2,2.52268252,CCOc1c(CC)cccc1C(N)=O
8150,0.5741567641737613,0.7404074901896851,0.0221065341752607,0.1187239504972452,0.4628536429588246,0.0471633897729119,0.1356641505119173,0.0425809973320901,0.3489074314606515,0.4716200643230568,0.0295314241124171,1.0,0.6406493419788256,0.3574501497291114,0.1924527333264135,0.8490508372720903,0.006048062309157,0.3858035373563809,0.029144591512365,0.0308318529378149,0.8567209484691667,0.0103605389184842,0.0379780807630018,0.0985744991895899,0.0491289163391381,0.0060459814369954,0.1745026081689192,0.4879096364761517,0.0651108045563479,CSCC(=O)N(C)C(=O)Oc1ccccc1OC(C)C,2,2.660392559,CSCC(=O)N(C)C(=O)Oc1ccccc1OC(C)C
2076,0.5749381493156316,0.7610282440947926,0.0330251984401908,0.2668624790195833,0.4991705853369993,0.0706023924964739,0.0099550921461516,0.04462018773663,0.3488884692612298,0.4303411887650596,0.0409576424125007,1.0,0.5971855258547563,0.3581812204266925,0.1802782515667402,0.954648162742642,0.0235981494225823,0.377578882157959,0.0299635423214381,0.0499103975295991,0.856903428778024,0.0200628419829468,0.0447006118306814,0.1304168319072091,0.1997104411046825,0.0092917411603943,0.0348649291984295,0.487863526081168,0.0522526895320117,CCOC(=O)C1=C(C)N=C(C)C(C(=O)OCC)C1C1=COCCO1,2,1.984040991,CCOC(=O)C1=C(C)N=C(C)C(C(=O)OCC)C1C1=COCCO1
3879,0.5878284756977263,0.7300659763765825,0.0210455472198578,0.294456263533381,0.4235374248471913,0.0118621935246749,0.0111090256695921,0.0192660477215678,0.3491205746058251,0.3629948493183058,0.0390971086973582,1.0,0.5682670308877481,0.3570942357700553,0.1546008923610717,0.9492909529122798,0.0,0.5561037952218353,0.019094484653652,0.0794020542574952,0.8556466384709611,0.0094099417609976,0.0249534036164989,0.1087635968591545,0.0316580526978606,0.0060459814369954,0.0348051413930203,0.4880207384513592,0.2246595479059556,CNNCc1ccc(C(=O)NC(C)C)cc1,2,2.589114408,CNNCc1ccc(C(=O)NC(C)C)cc1
5060,0.4422894372735784,0.7457229894358621,0.0184207921772006,0.3202515899280764,0.422352217634805,0.0362157852837298,0.01093482614442,0.0179377671254238,0.3491424948574611,0.4306867328710342,0.0292568759261472,1.0,0.5253336722149945,0.3572517150709725,0.1871653008175252,0.9499944829074676,0.0059250464290919,0.4152635900657967,0.0167130619062157,0.0,0.8565244207155706,0.0115556796277628,0.0183787427740552,0.1047029858151132,0.0345428495674741,0.0060459814369954,0.0348409061278107,0.4879419950714098,0.0,CC/C=C\CCOC(=O)c1ccccc1O,3,1.643981404,CCC=CCCOC(=O)c1ccccc1O
11185,0.5740529505996765,0.7272529925474999,0.0080405392030721,0.1180029287219171,0.4511227413469851,0.0118621935246749,0.1356451191134087,0.0358502404668074,0.3491541100975006,0.332029457767577,0.1050527135947942,1.0,0.5035692479071227,0.3610604941111646,0.1213059885705215,0.8493955043556697,0.0,0.4978304566081004,0.0163826080709757,0.110520310870079,0.8556508912298068,0.0125062767852494,0.0197533786727663,0.0360928083811133,,0.0191920985605302,0.1745016963234415,0.4880207928112315,0.0717677740475918,CCCCCCCCCCSCCN1CCCC1=O,3,1.580540286,CCCCCCCCCCSCCN1CCCC1=O
8395,0.5748655972638022,0.9398697021140574,0.0126843365862348,0.01985174215413,0.3293206001854186,0.0,0.1429160452242507,0.03596906850513,0.3506352559924283,0.3131788473678353,9.134120781371808e-05,0.9261664431425142,0.7124313799040475,0.36412076975546,0.1764658118229936,0.8270680830765541,0.0064418617943214,0.5650684934157751,0.0265584310626604,0.1145268778211588,0.7122206936978309,0.0780721923039734,0.0316379288300613,,,0.280185587766555,0.1748346264575626,0.5356225316001592,0.39496241187859,NP(=S)(N1CC1)N1CC1,1,3.393138962,NP(=S)(N1CC1)N1CC1
7039,0.5747155734048792,0.9398567981753992,0.0382905441517052,0.0333533733374328,0.5072269069345374,0.0550739960797283,0.1358613676300002,0.0233746486789533,0.3457704629591732,0.5503679482264948,0.0088237253238037,1.0,0.6586171391831679,0.3569356529901002,0.2659829897214065,0.84749976860389,0.010321898159035,0.5055421104888459,0.0377507587866596,0.0271096853185327,0.8555235234712069,0.0261458908480025,0.0430425370237698,0.3026186665929463,0.0770862049367514,0.0174996530675205,0.1745527710940732,0.4879178930188211,0.0510285536679103,O=S(=O)(O)Oc1ccc(C(c2ccc(O)cc2)c2ccccn2)cc1,2,1.95107876,O=S(=O)(O)Oc1ccc(C(c2ccc(O)cc2)c2ccccn2)cc1
12964,0.4431221898283997,0.9378617010347604,0.0281319899443773,0.0307414513063922,0.3957274904688825,0.0684527993982385,0.1357304493599621,0.0276584207548563,0.3489949121500401,0.5696478592506273,0.0103079165089854,0.8362486116773242,0.6511307793637812,0.3592305470736436,0.1713616894932872,0.8698215446701746,0.0136897428919839,0.4094543880008822,0.0290476104955011,0.0622072743309023,0.856641264017229,0.0,0.0436791688995798,0.0258174941318504,0.0072535438822354,0.0,0.1650821885134847,0.487876028726101,0.0,COC(=O)/C=C(\C)OP(=O)(OC)OC,0,4.873415551,COC(=O)C=C(C)OP(=O)(OC)OC
12690,0.6090165217981853,0.7395504365566663,0.024018686038916,0.1184594928545573,0.3563989599208979,0.0118621935246749,0.1356450923020384,0.0321514565858179,0.3473422169122557,0.3328218000995291,0.0179166861781439,1.0,0.760926943510783,0.362329797548062,0.2146338681850272,0.8493948307541673,0.0,0.522078268102482,0.0308794741473752,0.0308318529378149,0.8556374392381612,0.0125062767852494,0.0390387972647604,0.0182557251738753,0.0048356959214902,0.0096845516600288,0.1745016943562775,0.4880210481786708,0.4586526506459364,CC(=O)CSc1nnnn1C,2,2.5370959280000003,CC(=O)CSc1nnnn1C
9204,0.4408601805017595,0.9382083949635964,0.0146162829826401,0.0156659327459038,0.4709781310200239,0.044768921152345,0.1438052791836415,0.0288113273122733,0.3513117977153066,0.3817475191155996,0.0158038869754486,0.7948855999554645,0.7495725966907192,0.3572740629818842,0.2401067239768721,0.8234639737751569,0.0113026467915718,0.5252048290890137,0.0615362511449147,0.1709984367541599,0.8538535050101997,0.0103605389184842,0.064217087322148,0.0851659693582735,0.0048356959214902,0.0060459814369954,0.1749363387285121,0.4881530929932202,0.0,COP(=S)(OC)SCc1ccc(SP(=S)(OC)OC)cc1,1,3.183647957,COP(=S)(OC)SCc1ccc(SP(=S)(OC)OC)cc1
9883,0.5736090277213604,0.7413133951684293,0.0261367010431718,0.2799280641817695,0.5569378883157075,0.058740198971799,0.0660276962571602,0.0258754290587776,0.349158639761307,0.4581322667190461,0.0469045206894423,1.0,0.6058168845585086,0.3572210062917206,0.2423698692321724,0.9498558695126454,0.0,0.4185804108269138,0.0237136545679854,0.0727431354760271,0.8557426700031486,0.0661141358787752,0.0456292387204803,0.431198727595073,0.1202000137822476,0.031327497982468,0.2040017913346469,0.4879890998528859,0.0387114888580395,O=C(NC(CCc1ccc2c(c1)OCO2)CCc1ccc2c(c1)OCO2)c1ccc(Cl)cc1,2,2.413050966,O=C(NC(CCc1ccc2c(c1)OCO2)CCc1ccc2c(c1)OCO2)c1ccc(Cl)cc1
7734,0.5959609899297591,0.9361309443248282,0.0201666699657554,0.2529773628646475,0.465732319340211,0.0126340903972739,0.0660273945404561,0.0263202709174498,0.3530414041449,0.3463985873587853,0.0581377397694748,1.0,0.6145327327513312,0.3572434713901395,0.1907979204698786,0.9499067561348908,0.0060587090966886,0.502928568855219,0.0182970851816597,0.0219728006738215,0.7338583855693592,0.021916218546247,0.0323037300661366,0.137257343090867,0.0305022958324329,0.0097925391037095,0.2040017861445486,0.4883120750444322,0.1940917554771662,CC(C)(C)[C@@H](O)C(Cc1ccc(Cl)cc1)n1cncn1,2,2.354105483,CC(C)(C)C(O)C(Cc1ccc(Cl)cc1)n1cncn1
3845,0.5735997557692747,0.7528733887730052,0.0317425127179872,0.2833519061975343,0.5066722947600409,0.0604266848798909,0.0114543575166637,0.0385643599836262,0.3524434794039196,0.4181621108056519,0.0279555612722805,1.0,0.5822185626975012,0.356976905866714,0.1941610569291212,0.9486694341661676,0.0,0.3765677782735009,0.0287997701190711,0.0264315859727644,0.8539962354049702,0.0425443730719202,0.0375610866500391,0.26378076581765,0.1548364043953971,0.0169229324283641,0.034789900134074,0.4881685386999895,0.051573745652345,COc1cc(CC2NCCc3cc(O)c(O)cc32)cc(OC)c1OC,2,1.994248002,COc1cc(CC2NCCc3cc(O)c(O)cc32)cc(OC)c1OC
6273,0.4413980905205983,0.9361386634785565,0.0067578534808685,0.2658595294941452,0.2955057826082213,0.0118621935246749,0.0660243625925011,0.011852778736926,0.3489626134518539,0.3204342450742957,0.0307410671113289,1.0,0.5567766273871486,0.3600678551247812,0.1471460036510835,0.9636295811342164,0.0,0.5244467005069424,0.0061313553995079,0.0236892679203112,0.8556413294409503,0.0,0.0112424044757997,0.0129087470659252,,0.0,0.2040017805000762,0.4880212257588795,0.0,CC(C)(C)C(=O)CCl,2,2.388701729,CC(C)(C)C(=O)CCl
10016,0.574715145022832,0.7581573360494351,0.0266276054553732,0.1183088637784078,0.4451321590403208,0.0363584774466237,0.1356843983111946,0.0206048307472196,0.3468281042528586,0.3556460696480928,0.0477187369375529,1.0,0.685926732227145,0.3578719770654046,0.2241646102264009,0.8492595779381465,0.0,0.5354925660083423,0.0423340098058583,0.1623624450320235,0.8558101472789501,0.0166750357136659,0.0368457614779269,0.0968676159916614,0.0759076061529797,0.0035123978125444,0.1745105826832579,0.4879715281733724,0.0696401335714008,CC(=O)SCc1cnc(C)c(O)c1CSC(C)=O,2,2.515919499,CC(=O)SCc1cnc(C)c(O)c1CSC(C)=O
9148,0.5747514579823425,0.7765229799368288,0.1582691660563352,0.2177400592173026,0.6770893323308332,0.2227822459153366,0.4202210031133262,0.2146280156886985,0.3488585837591128,0.4218252609539468,0.0812545927146544,1.0,0.7465818897775807,0.3570595411590561,0.2456167087104913,0.8650031119342826,0.1422396838634922,0.5104262432544788,0.1435965589698459,0.0929010662446259,0.8565598780422656,0.0308151456740342,0.1802565452502701,0.3652296631194137,0.7601114773372639,0.0068017291166199,1.0,0.4879708015425056,0.1143881689939684,CN(C(=O)CC(=O)N(C)c1c(I)c(C(=O)NC(CO)C(O)CO)c(I)c(C(=O)NC(CO)C(O)CO)c1I)c1c(I)c(C(=O)NC(CO)C(O)CO)c(I)c(C(=O)NC(CO)C(O)CO)c1I,3,2.211140945,CN(C(=O)CC(=O)N(C)c1c(I)c(C(=O)NC(CO)C(O)CO)c(I)c(C(=O)NC(CO)C(O)CO)c1I)c1c(I)c(C(=O)NC(CO)C(O)CO)c(I)c(C(=O)NC(CO)C(O)CO)c1I
6555,0.5770278318626632,0.7620081143130262,0.0449415071557235,0.2608308122650259,0.4603069499883034,0.0496217725536028,0.1355731181373141,0.0604704356288575,0.3526360657781444,0.4055164686769023,0.043718187210009,1.0,0.7710847534625187,0.3599490647761884,0.2330403334622047,0.8507387140295791,0.0243578522668196,0.5022729427230849,0.0547116610693054,0.0,0.8534808580225042,0.0797086295808121,0.0580943391885123,0.0850178556683512,0.1196864569740547,0.0329480550120589,0.17449826868985,0.4882020236153833,0.2760373079498575,OCC1OC(n2cnc3c(S)ncnc32)C(O)C1O,2,2.499529767,OCC1OC(n2cnc3c(S)ncnc32)C(O)C1O
11486,0.4422960375858977,0.7079943270043867,0.0153724341336922,0.2838974059275165,0.3201621564324739,0.0353011962482369,0.0082343254880564,0.0256248614226001,0.3417202584266006,0.4127792868048743,0.0090982735100735,1.0,0.5781563482041545,0.3596653745805589,0.1850709906948731,0.9617405493823042,0.0,0.417483048665615,0.0139473069808372,0.0265811120099755,0.8565357602950532,0.0125062767852494,0.0184289803460263,0.043468736018178,0.0048356959214902,0.0052359735152472,0.0348413469000489,0.4879394973270597,0.0,C=CC(=O)OCC1CO1,1,2.852368152,C=CC(=O)OCC1CO1
10378,0.5736035096917458,0.7462619898579936,0.1271482016666996,0.2578732008181013,0.6056254551946386,0.2228406819734661,0.0095840795793152,0.2048828389004973,0.3524454338913754,0.3982862866027557,0.1820799315008232,1.0,0.6093905278130971,0.3585263569817639,0.157079194845787,0.9562676351310824,0.1352198729697585,0.5175462258821375,0.115360715504391,0.0,0.8545546052285461,0.0692435399898003,0.1170428556345116,0.1665229874654148,0.513586199343887,0.0240819159124397,0.0349102918813207,0.4881005697907656,0.029304420458807,C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@H](O)[C@H](O)[C@H]1O,3,1.429757662,CC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1NC1C=C(CO)C(O)C(O)C1O
13273,0.5958611050181084,0.7425051573492766,0.0255072349017201,0.2853943658473877,0.5316282177267816,0.0235816948864559,0.0113252727349101,0.0412934268544599,0.3488454706206108,0.4181250186131388,0.0383550131047673,1.0,0.5853598895912403,0.3571319692772118,0.2110009061565734,0.9494878420347916,0.0,0.375084999749276,0.0231425441353423,0.1081410700519867,0.8558742744432053,0.0294192954217508,0.0392817834716833,0.2567198462117904,0.0656874997579178,0.0166548683195224,0.0348182181122258,0.4879702870461152,0.1377501003793939,COc1ccc(-c2ccc(=O)n(CC(=O)N(C)C(C)Cc3ccccc3)n2)cc1,2,2.525,COc1ccc(-c2ccc(=O)n(CC(=O)N(C)C(C)Cc3ccccc3)n2)cc1
4218,0.6024023409207679,0.7516629855395627,0.0280646885330271,0.2900070192642019,0.4436654935448698,0.0237243870493498,0.0660855956183535,0.0251122435219955,0.3472681700244429,0.4143260614436117,0.0192231771562905,1.0,0.7527469748093637,0.3574462087514981,0.2615382104764744,0.9507652015131676,0.0176007912715344,0.5251035855657371,0.0254629047610495,0.0308318529378149,0.855821607877164,0.0161929921688284,0.0427270125485115,0.0701788742581133,0.0797565908269654,0.0052359735152472,0.2040106047729889,0.4879712936919814,0.2049197278804613,CNC(=O)C(N=Nc1cccc(Cl)c1Cl)C(C)=O,2,1.915526464,CNC(=O)C(N=Nc1cccc(Cl)c1Cl)C(C)=O
8873,0.4414228271685647,0.935422021638054,0.0227755893822126,0.2608403282668338,0.295765875021368,0.0371303743192227,0.0073244601802228,0.0300989816343803,0.341839334207448,0.3428049146518282,0.0103079165089854,1.0,0.5515058630102694,0.360591962052955,0.1274045559171363,0.9661942378603848,0.0053748415262029,0.5348166458214758,0.0206641403710421,0.0,0.8546117667096967,0.0,0.0168650998404425,,,0.0,0.0348077662218034,0.4880069961984121,0.0,CC(C=O)(CO)CO,3,1.276418058,CC(C=O)(CO)CO
7198,0.4421576993781397,0.9378667454319486,0.0140659949721886,0.0244222687265142,0.46387812819113,0.0336788742236962,0.139144204072077,0.0134201716986649,0.3515953068557974,0.4641742123159451,0.0277482026646801,0.8416238945638252,0.8365660448518185,0.3574594482607112,0.3308086554488448,0.84191372446611,0.0067472271147498,0.5423447991677852,0.0253731075232125,0.0,0.854599001275791,0.0185823582619016,0.0621285637316237,0.0286087301023629,0.1323839235092896,0.0034008645583099,0.2040370147699856,0.4881260498075125,0.0,CCOP(=O)(OCC)Sc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,2,2.655546465,CCOP(=O)(OCC)Sc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
1515,0.4421537024504363,0.9379201246694938,0.0140659949721886,0.0244083058138432,0.4234028069099171,0.0336788742236962,0.1391456261860879,0.0349900477570276,0.3516304042851105,0.4583377388547834,0.0367600660437903,0.8662391473141808,0.6766582553654389,0.3624925636884578,0.1797785765310171,0.841950209638823,0.0067472271147498,0.541453781690383,0.043548068461414,0.0755020112224139,0.8545978030513743,0.0132649096833686,0.0460069328847506,,,0.1393353347853107,0.1745799656324086,0.4881261225212056,0.0,CCOP(=O)(OCC)SCC1(C)SCCS1,0,4.033456786,CCOP(=O)(OCC)SCC1(C)SCCS1
13044,0.5741326049300428,0.9363783376088812,0.0343276786951443,0.1159550585156786,0.4926482491426782,0.0482206709712987,0.1356454467796728,0.0506014483055273,0.3472194035300834,0.427413982760403,0.0627637523931147,1.0,0.671023980845581,0.357249186464306,0.2223830288505283,0.8493478417419232,0.0226309608503734,0.5215574509205636,0.0402327544404733,0.0207670701090875,0.8560048611539248,0.1366419066225367,0.0441286866596341,0.1105504243091593,0.1049618921238522,0.1427529034332522,0.1745017003416519,0.487900924327063,0.1160126869299568,CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O,3,1.621172386,CC1(C)SC2C(NC(=O)Cc3ccccc3)C(=O)N2C1C(=O)O
2597,0.4435281494032124,0.7660278387220449,0.0199687246382549,0.2789645772369333,0.5074424321447386,0.0235625903194555,0.0660247547420243,0.0111686950876102,0.3490579146328924,0.4706444758148407,0.0474637397507181,1.0,0.5493817449823403,0.3565872854469937,0.2279269878216696,0.9466442889474792,0.0055838759325439,0.4070030176889203,0.0181174907059858,0.0516129881325786,0.8580262147209512,0.0347373351509365,0.024448795440931,0.3307477458259604,0.1580484083686095,0.0148687571580493,0.2040017871243223,0.4877736310461942,0.0,CCCC(c1ccc(CCCl)cc1)c1c(O)c2ccccc2oc1=O,0,4.297,CCCC(c1ccc(CCCl)cc1)c1c(O)c2ccccc2oc1=O
8151,0.5740620805788537,0.9378593645709028,0.0221065341752607,0.0157236242049421,0.4569323906385718,0.0461088476255224,0.1437062228839574,0.0372739135152999,0.3489242325067523,0.3987806205386331,9.134120781371808e-05,0.8866524785251151,0.785735983565396,0.3570662153158427,0.2676396936264779,0.8235011305663106,0.0056513233957859,0.5262940294064513,0.0441946085738402,0.0622072743309023,0.8558953545030706,0.0549442366136861,0.051315155731097,0.1097608818684154,0.0615483608011545,0.022339848892235,0.1749161555454906,0.4879716171930655,0.0728852356827151,COP(=S)(OC)SCN1C(=O)c2ccccc2C1=O,1,3.620694802,COP(=S)(OC)SCN1C(=O)c2ccccc2C1=O
5748,0.9965248732106528,0.9361561612795865,0.0142599813931392,0.1188450053950077,0.5803288636763313,0.056168752374829,0.1356459266712524,0.0689941202654596,0.349080387964171,0.4652230746505439,0.0907158811084338,1.0,0.6308246613494188,0.3572453959397372,0.185398512204394,0.8492494187976091,0.0116527067245972,0.4118843370927663,0.0220254664966505,0.2427129536535346,0.9966198397661898,0.0445434035933519,0.0587955702248257,0.273979609428224,0.0532697631171719,0.0296156424732595,0.1745017083156691,0.4131879732561486,0.1111932598962401,CCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,1,3.3784002710000003,CCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
273,0.4426071734593233,0.9361148709321864,0.0208238484530572,0.2210959724514297,0.4075844886152407,0.0471633897729119,0.2091794331999221,0.0277115579027824,0.34890739906662,0.4433419824882755,0.0327760748111437,1.0,0.8070761816744165,0.3625314525274511,0.296829820862249,0.9751526355931576,0.0269637886785656,0.4106365696362607,0.0188933388408972,0.0,0.8568522762953147,0.0,0.046841106364343,0.0338304877830428,0.017271424783737,0.0,0.5908965427379467,0.4878636618122469,0.0,CCOC(=O)CC(=O)OC(Br)C(Cl)(Cl)Cl,2,2.1195604080000003,CCOC(=O)CC(=O)OC(Br)C(Cl)(Cl)Cl
6736,0.4425826916657704,0.7094819161646836,0.0251786456580692,0.2797799313055141,0.3983294870902614,0.0480779788084048,0.0071791779225324,0.0234636587086829,0.3472793009596042,0.4054900801956619,0.0754196314701397,1.0,0.5453926297511543,0.3608016470973176,0.1524673386776726,0.9673902696569242,0.0059250464290919,0.4119493886770797,0.0228444173057236,0.0,0.8566054641270522,0.0063445084526332,0.0237584917449907,0.0928948822442837,0.0140064392381388,0.0222143542724669,0.0348570352119646,0.4878636057017457,0.0,O=C(O)CCC(=O)OC1CCCCC1,3,1.488624467,O=C(O)CCC(=O)OC1CCCCC1
2605,0.5956306799559321,0.93785993541879,0.0242720560581167,0.0244087502198202,0.4340360806709199,0.0336788742236962,0.1391457450599948,0.0300523975116769,0.3516082495799861,0.4590624955061048,0.0354168654140127,0.8611681663912829,0.8023429249882789,0.363746713648267,0.2174240887173585,0.8419324096430768,0.0067472271147498,0.5415540783966979,0.0538639751441245,0.0,0.8545990139756493,0.0176865462444915,0.059292688391414,0.0197163166511057,0.0072535438822354,0.0257489022073329,0.1745803785927654,0.4881259092569586,0.1483495681745591,CCOP(=O)(OCC)SCc1nnc(SC)s1,1,3.0610000000000004,CCOP(=O)(OCC)SCc1nnc(SC)s1
10298,0.5741330736183035,0.93637894385255,0.0379817494408044,0.1159548938976195,0.5065661360886293,0.0599401723330797,0.1356454615849456,0.0572802464462035,0.3472089419659258,0.4286263963858244,0.0635058479857055,1.0,0.6719716528583881,0.357219213262835,0.2153909481352134,0.8493477076507933,0.028494342345041,0.3911817286095942,0.043548068461414,0.0207670701090875,0.8560463134032069,0.142803674955153,0.0508425276665271,0.1133481126575325,0.1050459118881142,0.1418175868499181,0.1745017013511402,0.4878991662129519,0.1066736750801651,Cc1ccc(OCC(=O)N[C@@H]2C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@H]23)cc1,2,2.288604507,Cc1ccc(OCC(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)cc1
1405,0.9965241952611376,0.936186588989046,0.0362952552504998,0.2749108290318636,0.5325250185061865,0.0814369331693768,0.0117995776606161,0.0409873150526163,0.3490898464011125,0.4702825811631518,0.0182119381489909,1.0,0.7065416488644248,0.3565295874985001,0.2490326656359888,0.9467027713883754,0.0367522539557475,0.4182300114389965,0.0329304430595714,0.0755540412606451,0.9966192484629022,0.0319968145786884,0.0545968494891063,0.2900460426342087,0.1240847501144299,0.0153377225973899,0.0608763775662443,0.413188021973346,0.089627187114781,O=C(OCC(O)CO)c1ccccc1Nc1ccnc2c(C(F)(F)F)cccc12,2,2.88055717,O=C(OCC(O)CO)c1ccccc1Nc1ccnc2c(C(F)(F)F)cccc12
5091,0.5744912500063879,0.7463813698998183,0.0195609572636037,0.1177113702723109,0.4923589991145048,0.0237243870493498,0.1356453652007621,0.0286240380626496,0.3489077199764931,0.4014026243174364,0.0832575756670211,1.0,0.6597103342324082,0.3572430372958723,0.2121792719840678,0.8493664333866485,0.0,0.5505773080832235,0.0268350065551983,0.048404386646586,0.8558451629546623,0.0555077670565701,0.0385001534616472,0.1936020025693014,0.0974073194358275,0.076110115983356,0.2040017895836013,0.4879713280806079,0.1150153502469646,C[C@H]1C(c2ccc(Cl)cc2)SC(=O)N1C(=O)NC1CCCCC1,3,1.848665655,CC1C(c2ccc(Cl)cc2)SC(=O)N1C(=O)NC1CCCCC1
10853,0.574943687071497,0.7553232212637937,0.0251667689384192,0.2633218250697219,0.4573941066325452,0.0355865805740247,0.0662977001080377,0.0338248339272993,0.3488756218539272,0.4136090566338059,0.0151620369266543,1.0,0.7490840611443501,0.3569830023165231,0.3658577982379552,0.9486961506954684,0.0274817442926429,0.5306761828987983,0.0228336416371832,0.048677497658882,0.8560024384400151,0.0251343803171769,0.0414112230586093,0.120640953884441,0.1748039219647202,0.0099729615734309,0.2040224613763911,0.4879710697406649,0.0658995077697393,O=C1C(=NC(=O)C(Cl)Cl)C(Cl)C(=O)c2ccccc21,3,1.5031246390000002,O=C1C(=NC(=O)C(Cl)Cl)C(Cl)C(=O)c2ccccc21
12714,0.5791927696768349,0.7551959821956487,0.040368970090461,0.3179918805838238,0.4931591787866218,0.0347723115013612,0.0087323867563566,0.0408325508944216,0.3417659130933485,0.5363166221850406,0.0095658209163945,1.0,0.6963556198020772,0.3592783960760508,0.2277353204723848,0.9600295471039174,0.0117614473389553,0.4340038375414999,0.0366264973689409,0.0838023212225456,0.8590188991146365,0.0430403066210836,0.0605527661010238,0.1159626204421504,0.0516223911617855,0.0212133498705123,0.0349174389429536,0.4868437669416662,0.2903771524298191,C=CCOC(=O)Nc1nc(N2CC=CCC2)cc2nc(=O)on12,2,1.899416924,C=CCOC(=O)Nc1nc(N2CC=CCC2)cc2nc(=O)on12
8417,0.4422900033844228,0.936363148912058,0.0184207921772006,0.2688358511597551,0.3994914417110828,0.0362157852837298,0.0660272647160397,0.0169209874592957,0.3472834704881062,0.4411341934883278,0.0287893285198262,1.0,0.6245599134452943,0.3574603084396409,0.2260560282562106,0.9509035436424031,0.0114845687697843,0.395826299078577,0.0167130619062157,0.0219728006738215,0.8556937846886152,0.0125062767852494,0.02364061073092,0.0746248846551782,0.011514283189158,0.0060459814369954,0.2040017839140039,0.4879370178212756,0.0,CC(C)(Oc1ccc(Cl)cc1)C(=O)O,2,2.378934403,CC(C)(Oc1ccc(Cl)cc1)C(=O)O
78,0.574247383669914,0.7430770166326309,0.002565371444407,0.2862813147017727,0.5280380269972226,0.0,0.0660276475747707,0.0364330516798523,0.3544953448690387,0.3198630539833785,0.0288805333961865,1.0,0.5065621578206927,0.3570340428714829,0.2127229614182945,0.9489643414534836,0.0,0.5416865028252829,0.0023275444047341,0.1651313979502701,0.7122278436223509,0.0386521676332519,0.0208546191062403,0.3295012442084082,0.0487959572954537,0.0299560274809125,0.2040017890775146,0.5355335857725761,0.1008007592750355,Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1,2,2.349092056,Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1
6269,0.5741292776745135,0.7057449280877034,0.0098735129357271,0.0958156271355282,0.4014008761876495,0.023439002723562,0.1390215340118265,0.0619459102328559,0.651242147037098,0.2758834158700188,9.134120781371808e-05,1.0,0.6911246293578902,0.3638842460987711,0.1674297298727409,0.8362632744970538,0.0,0.4962024105575049,0.027133133384817,0.2105959833772936,0.8533968522558153,0.0126890169052664,0.0414952384038994,,,0.0198691224917996,0.1753682409234076,0.4881905799095128,0.1969860737101414,C1CN(SSN2CCOCC2)CCO1,2,1.678972457,C1CN(SSN2CCOCC2)CCO1
3900,0.573599694018889,0.9349730541159096,0.0127714325303351,0.2695883815408618,0.4113385200289663,0.0126340903972739,0.0660273332534465,0.0174399005880351,0.3530994092625429,0.321491632351278,0.047921164468303,1.0,0.5713788619899344,0.3572448769974425,0.1680319626136756,0.949881487436571,0.0060587090966886,0.6153422238938833,0.0115874355704818,0.0991747214487915,0.7113070661680356,0.0115556796277628,0.0181838311578433,0.0927653101892381,0.0345428495674741,0.0060459814369954,0.2040017841703201,0.4883121921804191,0.0809164042958265,CC(C)(C)NCC(O)c1ccccc1Cl,2,2.609241754,CC(C)(C)NCC(O)c1ccccc1Cl
8524,0.4425664481210172,0.7073278836396987,0.0295334428630812,0.2990030216503942,0.4169322242181454,0.0489925678438977,0.0071184656822791,0.0224553625521826,0.3468281023860425,0.3961702081877515,0.0948361382936225,1.0,0.5157573930311546,0.3609985324398702,0.1278507483885519,0.968365350019734,0.0118500928581839,0.5795568929264698,0.02679549577055,0.0561790697707233,0.8558306750933007,0.0,0.0224745010265133,0.0570082597343371,0.0013188261604064,0.0,0.0348563536756609,0.4878636938192684,0.0,O=C(O)CCCCCCCCCCC(=O)O,2,1.818233437,O=C(O)CCCCCCCCCCC(=O)O
10361,0.5741390662502643,0.7482552465961549,0.0246639878065678,0.2606429681254008,0.4864028418308067,0.0479352866455109,0.0110045294790074,0.0607418366893351,0.3491444330474272,0.4080233068031799,0.0726240029423552,1.0,0.5764028321536766,0.3572155338495866,0.1901447835468668,0.9498888794639236,0.0058740282821991,0.4129365340399699,0.0223774716689714,0.1090422417162523,0.8565671324716283,0.1470709725613196,0.0323272265931889,0.2049823225075828,0.1401111639669332,0.1274016841698901,0.0348432729327436,0.4879313171237948,0.0613244652721858,CN1[C@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21,2,2.058709578,CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12
4567,0.5740967577895615,0.9398551676086652,0.0263188107444723,0.0316617983062493,0.4628823524886478,0.0326887160952503,0.1359314149121753,0.0450349043851203,0.3456596273654232,0.4044308307217322,0.039656327758634,1.0,0.6338094882848209,0.3572158944684229,0.1695541501782075,0.8461275200013941,0.0099489743934044,0.5290188102004847,0.0268888848979005,0.0492196822288101,0.8557212241034953,0.0094099417609976,0.0376312711472722,0.1260966413029814,0.0391923478606474,0.0060459814369954,0.1745508674913298,0.4879330766669075,0.1273919831103767,CCN(CC)C(C)C(=O)c1ccc(NS(C)(=O)=O)cc1,2,2.104297372,CCN(CC)C(C)C(=O)c1ccc(NS(C)(=O)=O)cc1
11875,0.5744847212644697,0.7355241909958714,0.0128031037827352,0.2797887579047822,0.4919501105011158,0.0118621935246749,0.0660274956493699,0.0172201908092542,0.3491608974034867,0.3925894715040202,0.0565618769293382,1.0,0.5780208391601471,0.357271118335816,0.2143538312925266,0.9500429366276628,0.0,0.5238245645335337,0.0116161706865896,0.1019170395012448,0.8556561495012035,0.0282607269988802,0.0260018319300609,0.2415413883033885,0.0382116344598285,0.0270768707075028,0.2040017872518393,0.4880204198017915,0.1162748275542951,O=C(Nc1ccccc1)N(Cc1ccc(Cl)cc1)C1CCCC1,3,1.641927338,O=C(Nc1ccccc1)N(Cc1ccc(Cl)cc1)C1CCCC1
12372,0.574864119715613,0.9378804273740432,0.0233140006730141,0.0242834927626877,0.35298347754639,0.0351207343328839,0.1391547867442052,0.024697681564945,0.3513577079349853,0.451882014114356,0.0197823962175663,0.862817816051387,0.7566257206473349,0.3623348003913633,0.1671121155233163,0.8417353674403866,0.0066715834648809,0.545124588044239,0.0337637614266984,0.0591931720508128,0.8541545093664122,0.0,0.0374522793386839,0.0129087470659252,,0.0,0.1745780037093532,0.4881193931950074,0.1104605070509539,CC/C(O)=N/P(=O)(OC)SC,2,2.294898101,CCC(O)=NP(=O)(OC)SC
3413,0.5736153408149478,0.7504764821941495,0.0182782715414002,0.3314646728818313,0.3620439320990506,0.0237243870493498,0.0111407864692768,0.0120055346543455,0.3489242325067528,0.397321145846794,9.134120781371808e-05,1.0,0.6427417031325725,0.3570662153158406,0.2969989061631875,0.949119551432915,0.0,0.559502261029661,0.0165837538837305,0.0,0.8558297636174603,0.0452629290036708,0.0183927747758717,0.0887033161588275,0.0615483608011545,0.0194535302779831,0.0348149505997513,0.487971617193064,0.1132846516610398,O=C1NC(=O)c2ccccc21,2,1.5144010769999998,O=C1NC(=O)c2ccccc21
4319,0.5747976997444042,0.7078248193289653,0.0142876937389892,0.270074834323201,0.273497521298272,0.0,0.1358644098712961,0.01871322170526,0.3491642206433703,0.3110115405589899,9.134120781371808e-05,1.0,0.6719719398590331,0.3668297600083505,0.1756945704307599,0.8453306654796952,0.0,0.6308483405584537,0.0244895027028968,0.0,0.5898236916263727,0.0089724899003046,0.0254282143837156,0.0129087470659252,,0.0068017291166199,0.1745121531428752,0.5355805037495519,0.5278295503240304,S=C1NCNCN1,0,4.406084543,S=C1NCNCN1
2075,0.5742174391999371,0.9359773178856782,0.0643361903442269,0.0229815216852913,0.4589871775452383,0.0876667359083184,0.1358702649926191,0.0883429544216011,0.3490652608622304,,9.134120781371808e-05,1.0,0.6750965872322692,0.366691952484915,0.1222362627123614,0.8656700936515417,0.0204036618028303,,0.0583717964835401,0.0,0.8556471836393017,0.0,0.0682818079588647,0.0307023477131375,,0.0,0.1650665737242619,0.4879936022179572,0.1242598142916487,O=C(NC[PH](CO)(CO)CO)NC[PH](CO)(CO)CO,1,3.137511707,O=C(NC[PH](CO)(CO)CO)NC[PH](CO)(CO)CO
5196,0.574043664796861,0.7051142181532944,0.0012826857222035,0.3315774000651178,0.2933363230902311,0.0,0.0114784392485788,0.0248638098914518,0.32525346490288,0.2884582987567741,0.0205244918101572,1.0,0.4542859076838868,0.3565863544886501,0.1173796389736147,0.946830085053168,0.0,0.5357520741077009,0.001163772202367,0.0,0.7118620056841225,0.0,0.0068953867361386,,,0.0,0.0175023618759631,0.5355850346225115,0.1622410644694162,C#CCN(CC)CC,2,1.955,C#CCN(CC)CC
4450,0.4411243034009158,0.5187244180637506,0.0335873631702923,0.2984155237230186,0.562443599525636,0.0946705999297411,0.0073089465024895,0.1054066596785663,0.3524254231372971,0.3089800286737262,0.124001673011956,1.0,0.4881916862144563,0.3609498251565355,0.1063932463400508,0.9681581500548276,0.0,0.4938765917218151,0.0304735906323521,0.0289035036829259,0.8542022336735376,0.0,0.0520498443187244,,,0.0,0.0348191031327536,0.4881878074941462,0.0,CCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCO,2,2.303332324,CCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCO
10138,0.5959645859343239,0.7578691309472043,0.0319008689799877,0.2916174551616358,0.4572255475870276,0.0,0.0660856735131469,0.0149877504587259,0.3490405381979767,0.3980705050920801,0.0294397524574623,1.0,0.6729953807672975,0.3571842166625354,0.2485336447833162,0.9495013464225972,0.0,0.4914614022839268,0.0289434456996102,0.024338748829441,0.7352874732234695,0.030824405676918,0.0441866232779767,0.0863062414128164,0.1163829007314861,0.0076694341023355,0.2040106053724467,0.5275951030480719,0.3215546652417971,CC(C)n1nc(-c2cccc(Cl)c2Cl)c(N)nc1=N,1,3.114638659,CC(C)n1nc(-c2cccc(Cl)c2Cl)c(N)nc1=N
7221,0.5751784259442358,0.7724848333221298,0.0122528157722836,0.3097973836838471,0.4518639587182208,0.0,0.0123630497116491,0.0046793881286322,0.3526661206279571,0.3609874038435024,0.0389142321660431,1.0,0.4877382663668489,0.3560833284650767,0.2001225295658383,0.9443707941751416,0.0,0.4439433261745957,0.0111168980442161,0.1489079490387651,0.7172660586600924,0.0631273139476403,0.0134758836682636,0.2321004250865829,0.0768312661215753,0.0296333374096212,0.0176123194438293,0.5353121835705117,0.1409213818306486,CCCCn1c2ccccc2c2cc(N)ccc21,2,2.401294865,CCCCn1c2ccccc2c2cc(N)ccc21
5916,0.4422691558525082,0.7281518854979253,0.0104119242265286,0.3424623253782614,0.2934762985034055,0.0235816948864559,0.0091118056399979,0.0127756549743119,0.3470566749986617,0.4117457654766409,0.0205244918101572,1.0,0.5267123638910837,0.358862956799073,0.1428510199222161,0.957842956998542,0.0,0.4137477606140494,0.0094466694204486,0.0243809785274503,0.8565229793448782,0.0,0.0119940886407757,0.0105399478433887,0.0145070877644708,0.0,0.0348392523806067,0.4879544233972398,0.0,C=C(C)C(=O)OCC,3,1.05740966,C=C(C)C(=O)OCC
2814,0.4415105145055602,0.9378573970834266,0.0104119242265286,0.0188627921442853,0.3684224545603349,0.02248664393561,0.1406009655369728,0.0188807106907614,0.3514591985666686,0.4018959382701128,0.0394734512273189,0.8902258770381872,0.6415399950120003,0.3625060705229039,0.1516473392798005,0.8362006166057446,0.0057297577666076,0.5330687437215362,0.0311452739713726,0.0814383113137271,0.8541503131796984,0.0,0.0323803803864176,,,0.0,0.1746640980159231,0.4881447556055112,0.0,CCCSP(=O)(OC)SCCC,0,4.526033141,CCCSP(=O)(OC)SCCC
9459,0.5742310832562223,0.9415916861398445,0.0283140996456778,0.0254739123903923,0.5099900208062537,0.0416530451411508,0.1393131967525909,0.0540219971109975,0.3463115772892073,0.4107673161786301,0.0234540235641646,1.0,0.6909832700610522,0.3574733683793442,0.2378747848951198,0.8327743258111949,0.0176070116287277,0.5335375342900004,0.0498841615631902,0.0767662601210404,0.8553295053404526,0.0089724899003046,0.0578713962014361,0.1137171572261412,0.0086357123918685,0.0139625960406593,0.1754101174570999,0.4878888635964815,0.0484507131710108,CN(C)C(CSS(=O)(=O)c1ccccc1)CSS(=O)(=O)c1ccccc1,2,2.59174532,CN(C)C(CSS(=O)(=O)c1ccccc1)CSS(=O)(=O)c1ccccc1
8121,0.5740540566121977,0.7272558295391693,0.0080405392030721,0.3097481824785777,0.3008355596526705,0.0118621935246749,0.0074364907929056,0.0176032968242295,0.34183985779895,0.3354441070438204,0.0190403006249754,1.0,0.5833268073661662,0.3603692671821915,0.1620913307778863,0.9654658190071382,0.0,0.5093645249560628,0.0072951276018749,0.0567212543406513,0.8556504703204818,0.0146520146520146,0.0128514858471754,0.0307023477131375,,0.0169593568709886,0.0348051151470243,0.4880208802551323,0.1657767520051825,C=CN1CCCC1=O,2,1.949671437,C=CN1CCCC1=O
4612,0.4428000512014074,0.9384076936766724,0.0264296601278726,0.0312671829034469,0.5528494770949429,0.0467002825827683,0.135745782433907,0.016126336895019,0.3492832227109617,0.5313360101069143,0.1738749065189028,0.7993597818159592,0.4908323604692213,0.3588628644200044,0.1271652757077526,0.8696068155172995,0.007764696462892,0.5764364495029848,0.0275030980047053,0.0,0.8542063757674115,0.0842890570028424,0.0304394289670734,0.3373073747826668,0.101536975385607,0.0856766592711296,0.165084635395323,0.4881064087453518,0.0,CC(C)CCCC(C)C1CCC2C3CCC4CC(OP(=O)(O)O)CCC4(C)C3CCC12C,3,1.6708569619999998,CC(C)CCCC(C)C1CCC2C3CCC4CC(OP(=O)(O)O)CCC4(C)C3CCC12C
80,0.4405393065136906,0.7051010685137383,0.0109622122369801,0.0512356529371118,0.2688426195880703,0.0328512176329117,0.6409462057006907,0.0312551438838025,0.3524658694710766,0.5758661766686125,9.134120781371808e-05,1.0,0.613356309870976,0.3673270289446085,0.1522019021117457,0.4914259589706485,0.0094566602305212,0.4828028215535735,0.0099459420628221,0.0933109114963534,0.853919544066833,0.0,0.0251588744272249,,,0.0,0.1399188891315085,0.4882608856720062,0.0,CO[SiH](OC)OC,3,1.277295325,CO[SiH](OC)OC
4917,0.5763795615705953,0.9391396139277206,0.0842811615431817,0.0304036872307892,0.5416009982739222,0.1279310617224827,0.1358127338189888,0.0943249998326589,0.3489344193541789,0.5495994019363378,0.0363019469481683,0.5407170350222583,0.7392161622716535,0.3601554430195491,0.1750247967134776,0.8693246520699985,0.052092698370262,0.50405467464374,0.08351502307789,0.0271096853185327,0.8559297119892326,0.0514628331553362,0.1085711177580556,0.0819570858674868,0.086051131112037,0.0238549685437267,0.1650984336691706,0.4879538925929303,0.1629205761983383,C[N+](C)(C)CCOP(=O)(O)OP(=O)(O)OCC1OC(n2ccc(N)nc2=O)C(O)C1O,3,1.4224110769999998,C[N+](C)(C)CCOP(=O)(O)OP(=O)(O)OCC1OC(n2ccc(N)nc2=O)C(O)C1O
12433,0.5752271781395806,0.7522143958544621,0.0041014271858112,0.3071677817370386,0.5619774268553925,0.0112994889368166,0.0116434505721003,0.0265265607887901,0.3527227240301246,0.4135286900716171,0.0578631915832049,1.0,0.4709457036709047,0.3570178543979553,0.1929649320240836,0.9489778460338528,0.0,0.4729078139990384,0.0037211975359637,0.2705287332637806,0.7130249264506938,0.0522299782642301,0.0220327509028517,0.3630600486069656,0.0395860441564838,0.0416625422601211,0.0176140858581112,0.5353042080351106,0.1219781247429108,CC[n+]1c(/C=C/c2ccc(N3CCCC3)cc2)cccc1/C=C/c1ccc(N2CCCC2)cc1,2,2.051779384,CC[n+]1c(C=Cc2ccc(N3CCCC3)cc2)cccc1C=Cc1ccc(N2CCCC2)cc1
10661,0.4407979830301518,0.7403183294424392,0.0109622122369801,0.2699872502799433,0.425868486508018,0.035158504085343,0.1358647053663623,0.0187138612603096,0.3491435283890157,0.4552231871006482,0.0103079165089854,1.0,0.6097414371532167,0.3570607398707809,0.2407236401982015,0.8452626064376149,0.0,0.3908804146103278,0.0214723155115748,0.0,0.8542485957632128,0.0272792281255062,0.025710935618,0.1419661078890307,0.0305022958324329,0.0126407582727362,0.174512157428002,0.4881489559224076,0.0,CCOC(=S)/C=C/c1ccc2c(c1)OCO2,2,2.4,CCOC(=S)C=Cc1ccc2c(c1)OCO2
7929,0.5956308808929494,0.9378604746932132,0.0242720560581167,0.0244086207145909,0.453687667083391,0.0336788742236962,0.1391457806649544,0.0290356178455488,0.3515791224274084,0.4590902581815632,0.0635967553368773,0.8602956379017571,0.7586668066710506,0.3622739266513576,0.1980575630480278,0.8419328027259249,0.0067472271147498,0.5415476001619185,0.0538639751441245,0.0229672035916127,0.8545992679505424,0.0145902112202397,0.0597253380675439,0.0239480232511091,0.017271424783737,0.0257489022073329,0.1745803572852396,0.4881258673703319,0.1335621144570261,CCOP(=O)(OCC)SCc1nnc(SC(C)C)s1,1,3.562,CCOP(=O)(OCC)SCc1nnc(SC(C)C)s1
2964,0.4423922147254246,0.9349725128392504,0.0156139274332429,0.240414097170432,0.3856317255324099,0.0345101948086376,0.0665453048503048,0.0166094728161796,0.349111211129646,0.4610283289854361,0.0056875572180734,1.0,0.7422968854257198,0.3591482344332872,0.339603110035188,0.9592972178627756,0.0096894629596667,0.3820470123582055,0.0141664122411594,0.0,0.8566122777706755,0.0125062767852494,0.0357163528484454,0.0483658260921262,0.0145070877644708,0.0042751544730274,0.2040281805676193,0.4879068307560672,0.0,O=C(OCC(Cl)(Cl)Cl)c1ccco1,2,2.608299557,O=C(OCC(Cl)(Cl)Cl)c1ccco1
9203,0.5959620676147332,0.9361321757466984,0.0201666699657554,0.2562407748710669,0.4743098162961694,0.0126340903972739,0.066069327453104,0.0263202709174498,0.352969439555899,0.3551744882978127,0.0397479994135888,1.0,0.662215860498423,0.3570602271741724,0.2293570866108837,0.9489091259056812,0.0060587090966886,0.5150585649089015,0.0182970851816597,0.0439456013476431,0.734163000099829,0.025602933929826,0.038183224963129,0.143327504159581,0.0562755487149115,0.0084805876313649,0.2040105790341423,0.4883120683836768,0.1848398929999709,CC(C)(C)C(O)C(=Cc1ccc(Cl)cc1Cl)n1cncn1,1,2.837741561,CC(C)(C)C(O)C(=Cc1ccc(Cl)cc1Cl)n1cncn1
365,0.9962750585360884,0.7702251806972704,0.008008867950672,0.3107027599950453,0.388295987986193,0.0669458528778957,0.0109439144997894,0.0052246875684245,0.3526115619105937,0.4612029437485872,0.0098403691026644,1.0,0.6815547856828108,0.3572323717791261,0.310292768771331,0.949945026911558,0.0409505456416084,0.6427240810917625,0.0072663924857671,0.0,0.9958560996513408,0.0185823582619016,0.0347870152096405,0.0338304877830428,0.1323839235092896,0.0034008645583099,0.0608652735674035,0.4132047556902992,0.0,OCc1c(F)c(F)c(F)c(F)c1F,2,2.342620043,OCc1c(F)c(F)c(F)c(F)c1F
4174,0.4423146583480297,0.7518128217477253,0.0215245749124091,0.2980218365491589,0.4474886178132768,0.0363584774466237,0.0660273785626194,0.0171051647851753,0.3472848579565709,0.4272051097584584,9.134120781371808e-05,1.0,0.6032112689264494,0.3569032750868667,0.3040805634192012,0.948226136238172,0.0059250464290919,0.5352364248660908,0.0195291032847829,0.0706502983327036,0.8558308945046151,0.0180689553384347,0.0231882838717741,0.2014500378754061,0.1007608521160168,0.0122172715355769,0.2040017854440696,0.4879126571406978,0.0,O=C(O)c1cc(Cl)ccc1C(=O)c1ccccc1,2,1.847899324,O=C(O)c1cc(Cl)ccc1C(=O)c1ccccc1
5693,0.4423143769414623,0.7468797484034669,0.0215245749124091,0.1188476742649532,0.4766532210172817,0.0363584774466237,0.1356457794655663,0.0171051647851753,0.3472591989766758,0.40393026423772,0.0429622020426021,1.0,0.578736531527871,0.3569951692249685,0.2656867551846516,0.8492494585398062,0.0117990747112911,0.5291881179843475,0.0286165837538837,0.0952613857512374,0.8558259616673527,0.0241425808718403,0.0241553046500884,0.2613294470934723,0.1395230190672163,0.0112819549522427,0.1745016999281796,0.4879126511361688,0.0,CC(C(=O)O)c1ccc2c(c1)CC(=O)c1ccccc1S2,1,2.846356035,CC(C(=O)O)c1ccc2c(c1)CC(=O)c1ccccc1S2
6865,0.5751948165712217,0.9377889032788508,0.0240582751044161,0.2522815896250842,0.5644081805123032,0.0360730931208359,0.0111407450390286,0.0882004472907041,0.3545016776455163,0.4429645628349162,0.1126666595882326,1.0,0.5392207060532684,0.3571305523572899,0.1430191990545987,0.9494768992048522,0.0,0.4600696397515248,0.0218279125734092,0.193928932078654,0.8540125640129212,0.1120536025786027,0.047512934593574,0.1655330872862684,0.0531290427330158,0.0868476723774581,0.0347841824566631,0.4881583862292101,0.151835734642713,CN1CCC2(C)c3cc(O/C(O)=N/CCCCCCCCCCN4CCOCC4)ccc3N(C)C12,0,4.085202247,CN1CCC2(C)c3cc(OC(O)=NCCCCCCCCCCN4CCOCC4)ccc3N(C)C12
7208,0.5747148748627329,0.7439206618005125,0.021120766444308,0.2837805188437816,0.4771639993573942,0.0252681807945478,0.0115623727775182,0.0154250290473288,0.3544952102289385,0.3463341801667004,0.0088237253238037,1.0,0.5461543164739002,0.3569347808815106,0.2504612965314706,0.9485044148744476,0.0,0.5305924782328579,0.0191627305544081,0.0271096853185327,0.7152058125038812,0.0282916287147677,0.0184936550525091,0.3026186665929463,0.0770862049367514,0.0174996530675205,0.0347446833399961,0.4882607461240764,0.0607253430156702,Oc1ccc(C(c2ccc(O)cc2)c2ccccn2)cc1,3,1.676721799,Oc1ccc(C(c2ccc(O)cc2)c2ccccn2)cc1
7106,0.576498996872812,0.755194428694832,0.0283180585522278,0.3281480456284175,0.439881471725013,0.0,0.0103060916173605,0.0202154927284824,0.3491101463624673,0.444786599092288,9.134120781371808e-05,1.0,0.6402776297843272,0.3577632939564327,0.292295483768553,0.9527751603848484,0.0,0.5257676757386863,0.0256927856899121,0.1056678047850391,0.8556880696122262,0.0292010235844044,0.0331674634925879,0.1368046988329899,0.0737783374074686,0.0131327130107824,0.0348054120646391,0.4880198153458633,0.3013895164947798,O=c1nc(-c2cccnc2)[nH]c2ncccc12,2,2.350680159,O=c1nc(-c2cccnc2)[nH]c2ncccc12
899,0.4423049367642053,0.7092861598929311,0.0104119242265286,0.2739638932542799,0.3558880310832987,0.0235816948864559,0.0076771071832234,0.013284044807376,0.3490404823484387,0.3903301204300253,0.0569382194592989,1.0,0.4885847442194082,0.3603569768173069,0.1268238219964547,0.9652260646209304,0.0,0.40549216837629,0.0094466694204486,0.0280895348853616,0.8565143568444696,0.0063445084526332,0.0118904961104283,0.072781755316891,0.0072535438822354,0.0222143542724669,0.0348405981959685,0.4879505210614199,0.0,COC(=O)CC1CCCCC1,2,1.738296565,COC(=O)CC1CCCCC1
12617,0.574893033240252,0.9363719936792484,0.045095904511174,0.2688113475285816,0.5640726963404069,0.0824645860211489,0.0660276790485484,0.0534319013853794,0.348888319674868,0.4440995831631049,0.0377962608220861,1.0,0.6582485914094823,0.3574603084398046,0.2465938080745325,0.9509035444981674,0.0293933707246569,0.3955714781680751,0.0409152134480343,0.1304115419479524,0.8572452133302614,0.0228668157037336,0.0635595519032173,0.2655295701449461,0.0779402652986587,0.0168613618240545,0.2040017922874129,0.4878629985803633,0.0715058872407689,CC(C)(Oc1ccc(Cl)cc1)C(=O)OC(COC(=O)c1cccnc1)COC(=O)c1cccnc1,2,2.095970052,CC(C)(Oc1ccc(Cl)cc1)C(=O)OC(COC(=O)c1cccnc1)COC(=O)c1cccnc1
7769,0.5815817021902803,0.7361540594963325,0.0446168768186226,0.2633039584582726,0.4629219802414244,0.0493111680436438,0.0662859944365511,0.0390104981568473,0.3472386127500423,0.422065148257438,0.0251498699312757,1.0,0.7710489135745812,0.3572238292096412,0.2494229452734344,0.9499642903864042,0.0341642498417098,0.5243723758666413,0.0404805948169034,0.0530777646239325,0.9952013538389626,0.0084593446035109,0.053263786646065,0.1347426296868709,0.0744656605843202,0.0060459814369954,0.2040149880004079,0.4852853144276262,0.1249838449778069,O=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl,2,2.111,O=C(NC(CO)C(O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl
12355,0.5736165996921117,0.9354363543022584,0.0434569171994694,0.2573487891274819,0.4974094873447371,0.0718023658577546,0.008451089086589,0.0408805508043682,0.3471578875281841,0.3926683430313322,0.0953852346661622,1.0,0.5887210068256985,0.3597704300525753,0.1671177458204489,0.9621944335328168,0.0234173061486722,0.4121989296007771,0.0394281711894541,0.138247540944283,0.8568176640344211,0.0343148414828655,0.0422034848884817,0.1715517104934064,0.115754087992646,0.0169229324283641,0.034859698584051,0.48789339207255,0.0515929322019556,CC(=O)OC1(C)CC(C)C(=O)C(C(O)CC2CC(=O)NC(=O)C2)C1,0,6.3265765,CC(=O)OC1(C)CC(C)C(=O)C(C(O)CC2CC(=O)NC(=O)C2)C1
11447,0.4401942166882644,0.5121850546890868,0.0153170094419921,0.3036423756015881,0.3794758796189357,0.0360730931208359,0.0065289341927192,0.0386186782718051,0.3524254231376642,0.2922337588308158,0.0482058353433089,1.0,0.4836880229447246,0.3613932177851219,0.0980147177213608,0.9703155931424332,0.0,0.4944979086618513,0.0138970205276485,0.0289035036829259,0.853405021573136,0.0,0.0188083206878057,,,0.0,0.0347683912130447,0.488189057496961,0.0,CCCCCCOCCOCCO,2,1.899188748,CCCCCCOCCOCCO
885,0.577224235967851,0.715823562030695,0.0286149765434786,0.3331611261222382,0.3004116429590775,0.0238247070121791,0.0080428238984708,0.0104374813127004,0.3526836690481716,0.4058505767209815,0.0097486974477096,1.0,0.7179401516282651,0.3598278845490728,0.1905730330071548,0.9625891963527552,0.0,0.4539298641973495,0.025962177403423,0.0265388823119662,0.8572474692671607,0.0146520146520146,0.0246347282851103,0.039234106710961,0.0072535438822354,0.0066208603289636,0.034857107243356,0.486898826680589,0.2885065844106997,NCc1cc(O)no1,0,3.404088355,NCc1cc(O)no1
4629,0.573249365125142,0.9418487498262056,0.0705200023753439,0.0318277295925035,0.5389832944827253,0.0953569368972911,0.1359969789168605,0.034795464026172,0.3449565447487471,0.4781254517262845,0.0319790490725542,1.0,0.7426395841258804,0.3559455712867455,0.2829992988861547,0.8461033280902993,0.0455545761953084,0.4848264722840203,0.0730123381404787,0.0749832382540786,0.8559762218778368,0.0367571227445123,0.0797835898903269,0.2410937862414904,0.1212811172696238,0.0151149535924887,0.1745700885259459,0.4878236837959913,0.0373459446525685,Cc1ccc(S(=O)(=O)Oc2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(N)c23)cc1,3,1.6752820590000002,Cc1ccc(S(=O)(=O)Oc2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(N)c23)cc1
10942,0.44364203686247,0.958542712133453,0.0469486727765791,0.2356389184569482,0.5885340561732912,0.0839892751993465,0.0107113771007019,0.0656086537805043,0.3489818543403169,0.455678642345393,0.1778502676054641,1.0,0.5227063052821046,0.3579720522425331,0.1650237683809293,0.9535702402461432,0.036037748638625,0.4043871161920098,0.0425962177403422,0.0813317873977286,0.857810010933086,0.1267468956175577,0.0501617558447164,0.3625574253253228,0.1825746166160175,0.0879451026389722,0.0348956854118073,0.4877431155739569,0.0,COC1C(C)OC(OC2C=C3CCC4C(CCC5(C)C(c6ccc(=O)oc6)CCC45O)C3(C)CC2)C(O)C1O,1,3.838518324,COC1C(C)OC(OC2C=C3CCC4C(CCC5(C)C(c6ccc(=O)oc6)CCC45O)C3(C)CC2)C(O)C1O
9280,0.5816046394958854,0.7166909392717449,0.033120212197391,0.1140414934795112,0.4699100246828886,0.012180793724421,0.1358801956721298,0.0613507172838711,0.3472816217544069,0.5110156464438752,0.0182375323608216,1.0,0.7015168217222544,0.3612559284087074,0.180584962336391,0.8450825965341918,0.0,0.5127174588114466,0.0492807241249258,0.1835047236102916,0.9952008063250588,0.0145902112202397,0.0576469414954276,0.074544123013351,0.0095048313534425,0.0243346058708828,0.1745175744069664,0.485288209305597,0.2954047198401709,C/N=C(\C[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1,2,2.302167444,CN=C(C[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1
4497,0.5958580070306516,0.9378586138668742,0.021120766444308,0.0157236398724764,0.4338975474287482,0.0223844605761725,0.1437062131325195,0.0243238970784138,0.3490329425451219,0.4258847542012182,0.0087630526522408,0.8893452537011133,0.9483638923932984,0.3592150890630118,0.3002033433666896,0.8235012060834074,0.0056513233957859,0.4990512768123424,0.043300228084984,0.0887461566428685,0.8557074077458231,0.0181055276248427,0.0635380680111337,0.0406282829902864,0.0239506741958061,0.0031415841091483,0.2040106170653648,0.4879999715001226,0.1546926047336272,COP(=S)(OC)SCn1nc(Cl)c(Cl)cc1=O,3,1.525226895,COP(=S)(OC)SCn1nc(Cl)c(Cl)cc1=O
6215,0.4429307799585917,0.7107660701667279,0.0171697777073972,0.3781975462062317,0.2761059578687784,0.0354438884111308,0.0085855293677118,0.012131138249959,0.3488990447244003,0.4454885167155734,9.134120781371808e-05,1.0,0.5964067070658907,0.3593655268904,0.3179887292642272,0.960243532296186,0.0118500928581839,0.484731037105632,0.0155780248199565,0.053162224019951,0.8573333503993693,0.0103605389184842,0.0180101855982084,0.0365114503477506,0.0072535438822354,0.0060459814369954,0.0348666480054817,0.4879426203361025,0.0,O=C1C=CC(=O)O1,2,1.98629809,O=C1C=CC(=O)O1
5863,0.5747120587044054,0.7107149187268692,0.013111898493636,0.1140447796866206,0.2754659032859279,0.0126340903972739,0.1358731948259172,0.0102629168962169,0.3527271891000755,0.3323064064348718,0.0098403691026644,1.0,0.7602031143040302,0.3612969247973095,0.2448256971452762,0.8450837590742902,0.0,0.5616533647252417,0.0220398340547044,0.0484460195579639,0.7136427821333557,0.0089724899003046,0.0188060867766701,0.0307370380080616,,0.0140495912501776,0.1745125453678267,0.4883122645730409,0.1758442101324752,OCc1cncs1,2,1.6217997519999998,OCc1cncs1
2453,0.602402202749307,0.7280978746744173,0.0110691027138304,0.3543239268849795,0.435993027848801,0.0,0.0108987597477435,0.0143113477691795,0.3530621008867057,0.3328451913745031,9.134120781371808e-05,1.0,0.527761742575071,0.3574270053945278,0.2133218968271291,0.9510172153355348,0.0,0.4637658291769193,0.010042923079686,0.0865446392749989,0.7400904979104601,0.0157544502136308,0.0202899752265013,0.1178359527230707,0.011514283189158,0.0130272794573251,0.0191537435806548,0.5251143174426406,0.2246594753529776,CN(C)c1ccc(/N=N/c2ccccc2)cc1,1,3.052,CN(C)c1ccc(N=Nc2ccccc2)cc1
4421,0.5747159242892577,0.9398575790020828,0.0406936004275619,0.0333530807634193,0.5271513935222887,0.0660216005689103,0.1358613939524074,0.0242468179441646,0.345544959447743,0.550422505784633,0.0190403006249754,1.0,0.6555172172117203,0.3569365001112435,0.261840547309751,0.8474995549024197,0.016246944588127,0.4431997780257912,0.0399310357213411,0.0573993536864196,0.8567376037774266,0.0240001529812373,0.0494140627966212,0.3178095065107864,0.0889398123266313,0.0174996530675205,0.1745527726420296,0.4878198402382455,0.0455782550568738,CC(=O)Oc1ccc(C(c2ccc(OS(=O)(=O)O)cc2)c2ccccn2)cc1,2,1.999374165,CC(=O)Oc1ccc(C(c2ccc(OS(=O)(=O)O)cc2)c2ccccn2)cc1
10760,0.442983726245798,0.7402532072258539,0.0331875136087412,0.3388923460078408,0.4878298932271178,0.0607120692056787,0.0114540161209824,0.0224553625521826,0.3489064467456337,0.4318586545378625,9.134120781371808e-05,1.0,0.5558615044861722,0.3570633977273482,0.2621038134729695,0.9491008680353742,0.0118500928581839,0.484016753640782,0.0301108097914907,0.1018397216788331,0.8573371314903903,0.0250125535704988,0.0300390960642356,0.223291722808287,0.052802866213657,0.012091962873991,0.0348709969121181,0.4879086774307447,0.0,O=C(C=Cc1ccccc1O)OC(=O)C=Cc1ccccc1O,2,2.312811826,O=C(C=Cc1ccccc1O)OC(=O)C=Cc1ccccc1O
3215,0.4422707001501746,0.7443138891457056,0.0104119242265286,0.2536764882410252,0.419849767668236,0.0235816948864559,0.0098433954913058,0.0122672651412479,0.3490401550146117,0.3902693041438457,0.0572127676455688,1.0,0.4877013888392812,0.3591978502126664,0.1640727619075107,0.9595796641944138,0.0,0.4169082413246203,0.0094466694204486,0.0539789362881981,0.856547081368009,0.0930384024998426,0.0124688624218246,0.1926900396325526,0.1063581234407139,0.1074639434679243,0.0348392960629159,0.487954336239158,0.0,CCC(=O)OC1C=CC2C3CCC(C3)C12,3,1.439406386,CCC(=O)OC1C=CC2C3CCC(C3)C12
11425,0.5734053093562921,0.7148673976223818,0.0206021496862566,0.3534412716817923,0.2987700250050758,0.0,0.0106919246727794,6.257541731269304e-05,0.3545202965712822,0.3188304495916874,9.134120781371808e-05,1.0,0.5477532620785761,0.3574178756818476,0.1837366804905151,0.9509871500008332,0.0,0.6261774242990805,0.0186921930281424,0.0497618667987381,0.5792378040842844,0.0146520146520146,0.0116086939866258,0.0659836393778577,0.0072535438822354,0.0060459814369954,0.0174353730293721,0.5357255137459113,0.273140135798182,Nc1cccc(N)c1,1,2.366549476,Nc1cccc(N)c1
11415,0.5742333834625997,0.7250520068815974,0.0085908272135236,0.2992736368220961,0.2945034665647071,0.023439002723562,0.0004330927980471,0.0401227469037872,0.3524485235855276,0.3506828839194577,0.0095556982276585,1.0,0.5664002998023462,0.3668954108334987,0.0908999863934779,0.9975787761384062,0.0,0.5164722123700247,0.0077944002442484,0.0622072743309023,0.8539698399833819,0.0,0.0188373810401134,,,0.0,0.0347881010362961,0.4881818108935946,0.1545050659876863,COC(OC)N(C)C,3,1.2801955740000002,COC(OC)N(C)C
11749,0.3449004513976288,0.9361164662757308,0.0,0.0203970435902476,0.3398833024598953,0.0,0.6409998535083898,0.0061311122012259,0.3534155189683535,0.4052204390710098,0.0366912727594593,1.0,0.6545979702992473,0.3590315187961928,0.2913297734573755,0.4905699536242808,0.0059586816922515,0.6467685190643266,0.0,0.0,0.4559378266575014,0.0044862449501523,0.023862098277945,0.0392661070671372,,0.0148095695149779,0.2040575602115376,0.7886713678045603,0.0,Cl[Si](Cl)(Cl)C1CC=CCC1,2,1.881828076,Cl[Si](Cl)(Cl)C1CC=CCC1
601,0.5959974417299148,0.9412366272299536,0.0548664858766008,0.0315730895952682,0.5182823983982429,0.0679899123434873,0.1359127768813501,0.0490727898529842,0.3467259824659338,0.4800352051303248,0.0270061070720892,1.0,0.7431673560011955,0.3572646715677368,0.22413664223792,0.8463979030248093,0.0323671618908139,0.4097388227361648,0.0527900001795944,0.0308318529378149,0.856817219153244,0.0456241075873333,0.0771206342274387,0.1055104900372738,0.0636614842526355,0.0173201876966202,0.1745499619872209,0.487870395020237,0.1934823718350308,CCCOc1nn(C(=O)NS(=O)(=O)c2ccccc2C(=O)OC)c(=O)n1C,3,1.725254796,CCCOc1nn(C(=O)NS(=O)(=O)c2ccccc2C(=O)OC)c(=O)n1C
564,0.5752384466546443,0.7614376281506776,0.0215126981927591,0.1126174702521626,0.4680007693272737,0.0118621935246749,0.1358738563601995,0.0420680985641572,0.3488484587509382,0.4320537127635133,0.0097486974477096,1.0,0.7428059220162522,0.3574090771571053,0.2467400307213924,0.8449736614826909,0.0,0.4915377074101489,0.0296618236023059,0.1364996784949804,0.8558425629302215,0.0529507442796964,0.0459057067901868,0.1523362895339877,0.0546796674505108,0.0512312861848459,0.2040017885098793,0.4879703609872463,0.2011688468986566,O=C(Cn1c(=O)sc2ccc(Cl)cc21)N1CCNCC1,2,2.628171694,O=C(Cn1c(=O)sc2ccc(Cl)cc21)N1CCNCC1
10980,0.5769664450650158,0.9376496522228204,0.0167263801737959,0.0202686985096144,0.4558812024446518,0.0223844605761725,0.1429422891106287,0.0067999479165594,0.3253601379220077,0.4139497492115984,9.134120781371808e-05,0.8897902228230884,0.694610298279176,0.3572313672022771,0.2796950794865948,0.8264914037264462,0.0064435405345243,0.4229137783416029,0.0302257502559221,0.0291569930313105,0.8539256552439531,0.0167050473711174,0.032310537663995,0.120073924145145,0.009937452469845,0.0130272794573251,0.1748346555215184,0.488272941180363,0.057036751110288,CP(=S)(Oc1ccccc1)Oc1ccc(C#N)cc1,1,3.563715338,CP(=S)(Oc1ccccc1)Oc1ccc(C#N)cc1
12814,0.9965240200522688,0.9361850849141274,0.0255864130327203,0.2743006921095532,0.526113705579948,0.079750447261285,0.0115034580299295,0.0254887345313112,0.3488883748921328,0.4656222079445457,0.058803691167408,1.0,0.661617863954944,0.3568891993394135,0.2082414318596714,0.9483061261128936,0.0293768278649803,0.4132636439278188,0.0232143819256119,0.0498463261947567,0.9966193929094256,0.0227752484884639,0.0481387807089511,0.1833639334544369,0.2378485177258093,0.0099729615734309,0.0608763718081509,0.4131880868189698,0.0448043737895518,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1C(F)(F)F,2,2.511084124,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1C(F)(F)F
2832,0.5736090177591644,0.7399348258461418,0.0219323422870603,0.3269668450669932,0.4117288064739656,0.0354438884111308,0.0106941081029464,0.0190674388099969,0.347277463800531,0.3679327330649712,0.0197823962175663,1.0,0.6080663007311323,0.3574385449118313,0.2003992592949551,0.9509896905544796,0.0,0.3779991230474659,0.0198990679046712,0.0,0.8558427341716248,0.0103605389184842,0.0244337830435992,0.0946254179476032,0.0349164124699611,0.0060459814369954,0.0348179518545887,0.4879712936009059,0.0839630538495705,COc1ccccc1NC(=O)CC(C)=O,2,2.102667232,COc1ccccc1NC(=O)CC(C)=O
945,0.4422696567734001,0.7281527790931143,0.0104119242265286,0.2909589941730894,0.3145077729889899,0.0235816948864559,0.0660243466552036,0.0187196624934976,0.3470580765154052,0.4119922673178747,0.0103079165089854,1.0,0.6282454092083,0.3588629599733682,0.1872590306990855,0.9578430006310924,0.0,0.4157670240712369,0.0094466694204486,0.0243809785274503,0.8565230768002833,0.0,0.0177980434033267,0.0177260087169334,0.0145070877644708,0.0,0.2040017809559602,0.4879544114473056,0.0,C=C(C)C(=O)OCCCl,1,2.870956664,C=C(C)C(=O)OCCCl
5028,0.4424961016157269,0.9585375661432368,0.0399453670896098,0.2374382584515762,0.5417737457847245,0.0725742627303536,0.010904691127183,0.046624697659551,0.3471735232922306,0.4007123900375207,0.096127330258753,1.0,0.5255141591653913,0.3575186831759025,0.1748604215900394,0.9513114564004628,0.0405912223861663,0.4192313568922144,0.0362421651909987,0.1035576056113457,0.8566609720434244,0.0981779093910121,0.035667954516629,0.2689035770265812,0.1435667978767651,0.0719538929542195,0.0348560312405885,0.4878975949812818,0.0,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,3,1.619629604,CC(=O)OCC(=O)C1(O)CCC2C3CC(C)C4=CC(=O)C=CC4(C)C3C(O)CC21C
4225,0.5815759885374778,0.9378681533832166,0.0280409350937271,0.0212423473792338,0.4443021264951463,0.0457574845886798,0.1429066282863298,0.0183970731864513,0.3472764255184825,0.4693613862278792,0.0295314241124171,0.8694745945953732,0.7534041766086805,0.3574391950539595,0.2182347991408048,0.8269887246320525,0.0115556003608853,0.4479600195899373,0.0404913704854438,0.1358335291127908,0.9952013677486524,0.0094099417609976,0.0507031995031035,0.069748541356716,0.009937452469845,0.0060459814369954,0.1748346632640997,0.4852853571540206,0.0700255003307367,COP(=S)(Oc1ccc([N+](=O)[O-])cc1)OC(C)C,0,4.765318296,COP(=S)(Oc1ccc([N+](=O)[O-])cc1)OC(C)C
12047,0.5815754873522583,0.9409843221575594,0.0305944298184841,0.0309092725403194,0.4005932326922155,0.0330073162949964,0.1359829965898109,0.019872765431404,0.3455512516550773,0.4314890738951691,0.0175316273635084,1.0,0.7372221126410158,0.357203397207731,0.2398042891602853,0.8447498680097288,0.0146511233549454,0.5190071026876238,0.0307681255724573,0.0782451016980705,0.9952011257507252,0.0124260028731327,0.0363189675426972,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.1745503862229927,0.4852861751397226,0.0898848663014647,Cc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-],2,2.266204255,Cc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]
10669,0.4422527462587486,0.7268201026163612,0.0147667214315406,0.2772944847889428,0.3350988542594258,0.0244962839219488,0.0072716528696663,0.0112589689847476,0.3473299046221029,0.3960460723621131,0.0584224106444807,1.0,0.4827784193909291,0.3607199107705414,0.1098317937321032,0.9669055999472091,0.0059250464290919,0.5805713998560162,0.013397747885275,0.0,0.8556552297987815,0.0,0.0112783142172308,0.0554854058182344,0.0145070877644708,0.0,0.0348385415204434,0.487953041966592,0.0,CCCC(CCC)C(=O)O,2,2.33293262,CCCC(CCC)C(=O)O
5049,0.442269768704713,0.7078288301909341,0.0104119242265286,0.3202481529263399,0.3937908404208474,0.0235816948864559,0.0089905633035252,0.0127756549743119,0.349120271392596,0.3958233413216137,0.0584224106444807,1.0,0.4758212299714663,0.3591651092646866,0.1341610678718666,0.959408076599634,0.0,0.411019959812418,0.0094466694204486,0.0,0.8565177360243068,0.0,0.0124123593102888,0.0392905770866964,,0.0,0.0348392778854696,0.4879543390204326,0.0,CC/C=C\CCOC(=O)C/C=C\CC,2,1.991868179,CCC=CCCOC(=O)CC=CCC
9993,0.5740562490966823,0.7471570428131945,0.0184524634296007,0.2827234412922154,0.4601073420280072,0.0354438884111308,0.0660273703233594,0.0248547411026337,0.3488970666351574,0.4220152868475996,0.0374300409808614,1.0,0.6507014345053173,0.3574482863215049,0.2373352983762539,0.9509290991980412,0.0059970441622643,0.4126987071093364,0.0167417970223235,0.1008326703613887,0.8565808568132691,0.0502124772624567,0.0316520412996389,0.2032799638993781,0.0825194830327841,0.037889729086828,0.2040017858521411,0.4879127722846159,0.073791218179555,O=C1OCCC1N(C(=O)C1CC1)c1cccc(Cl)c1,1,3.206178929,O=C1OCCC1N(C(=O)C1CC1)c1cccc(Cl)c1
6802,0.5765181759168614,0.767639105136212,0.025127179872919,0.3035559084788243,0.4742052814018536,0.0118621935246749,0.0095358560397279,0.0221368770507047,0.3489019642022061,0.4465243016882694,0.0584224106444807,1.0,0.5890126628252618,0.3584701881329983,0.1831373663442676,0.9563959903397542,0.0,0.4698172519698002,0.0227977227420484,0.0806509566098299,0.8558592513712283,0.0276419261339603,0.0327368501580507,0.1404619781702341,0.0668855020008918,0.0078247811925409,0.0348151407056812,0.4879704980342761,0.1870979511956402,CCCCCCNC(=O)c1cnc2cccc(C)n2c1=O,1,3.06049084,CCCCCCNC(=O)c1cnc2cccc(C)n2c1=O
11625,0.4400664866853065,0.5067453982125402,0.019671806647004,0.3217923125981711,0.2654883583347613,0.0369876821563288,0.0036871296780329,0.0371019922822408,0.3524258177424204,0.2922249754810995,9.134120781371808e-05,1.0,0.538970175425502,0.3639921381731045,0.1014509088022859,0.982623007740232,0.0,0.4997305581747704,0.0178480989924749,0.0,0.8532391680207791,0.0,0.0177031369988587,,,0.0,0.0347631885348341,0.4882058095532937,0.0,OCCOCCO,3,1.025757906,OCCOCCO
11654,0.442270805296221,0.9349757707513616,0.0104119242265286,0.2704770182089092,0.31557975244882,0.0235816948864559,0.0082412968483819,0.0117588753081838,0.3417067780377024,0.4124111416431482,0.0390059038209979,1.0,0.511553798562162,0.3596651285754961,0.1359822208111756,0.9617378410456102,0.0055595223406923,0.4151877750618271,0.0094466694204486,0.0265811120099755,0.8566098838096875,0.0,0.0120214600918816,0.0129087470659252,,0.0,0.0348392837632875,0.4879544357278109,0.0,C=CC(=O)OC(C)(C)C,2,2.087843091,C=CC(=O)OC(C)(C)C
10286,0.442499811123785,0.7552636704299248,0.0448504523050733,0.2708623502634836,0.526300338170312,0.0850656609647336,0.0083960867290826,0.0464490038432993,0.348885372702617,0.4996915078525217,0.1609644970336375,1.0,0.5190792032193684,0.3596357909252673,0.1364443043927913,0.9613033908487292,0.0419583350629821,0.4138423134452285,0.0406925162981986,0.0280895348853616,0.8566067562080897,0.0394919525275693,0.0424519431191938,0.1238959497493171,0.0936448175713002,0.0120561007459691,0.0348578520518198,0.4879015754121137,0.0,CCCCCCCCCCCCCCCC(=O)OCC(O)C1OC(O)=C(O)C1=O,3,1.918595391,CCCCCCCCCCCCCCCC(=O)OCC(O)C1OC(O)=C(O)C1=O
6049,0.4394212069939613,0.4913623220961189,0.008008867950672,0.2173148591051595,0.1572283478293697,0.0126340903972739,0.4200407541948299,0.0163792321975381,0.352017521867157,0.2494295394258398,9.134120781371808e-05,1.0,0.6459937053042618,0.364070200457379,0.2056732897672655,0.8654436201986887,0.0,0.7003541303193066,0.0072663924857671,0.0193694662404186,0.7110135429343396,0.0,0.0110001057902603,,,0.0,0.999956372586823,0.4883123372624322,0.0,OCCI,0,3.53647006,OCCI
2677,0.5740448677333958,0.752367663188068,0.0085908272135236,0.2288417935824904,0.4876537549924283,0.023439002723562,0.2092162839517322,0.0382214061728041,0.3524254089244011,0.3597110516387873,0.0689135341319223,1.0,0.5731540952855803,0.3572603151011503,0.1678206336583489,0.9493918093829335,0.0,0.3818120837427617,0.0077944002442484,0.0725375296751014,0.8536659550940402,0.0166750357136659,0.0322442757238398,0.1501635168942279,0.0512502846513989,0.0045344860777466,0.5909052776053211,0.4881905734352219,0.0573042124712917,CCCCCOc1c(Br)cc(Br)cc1COCCN(CC)CC,1,3.110342434,CCCCCOc1c(Br)cc(Br)cc1COCCN(CC)CC
1467,0.5772335452872064,0.936588931938491,0.0206061085928066,0.2583948314314568,0.3739227660228431,0.0111906166149052,0.0089059071119849,0.0052753691615886,0.3524658694710767,0.3737817619632332,0.0576803150518898,1.0,0.5577558479236626,0.3591380657614196,0.1356779874819998,0.9594266624847332,0.0,0.4642249831308276,0.0186957849176559,0.0502281502322774,0.85724862282997,0.0176865462444915,0.019034566642161,0.0387262411977756,0.0072535438822354,0.0061793812201004,0.0348558677489983,0.4869017091018591,0.1953739524426925,CCC(C)(CC)c1cc(N)on1,1,3.0675667680000003,CCC(C)(CC)c1cc(N)on1
5482,0.5815750612201926,0.7520851354130532,0.0250875908074189,0.2185820403297283,0.3731382734578425,0.0248148841216949,0.420076673524123,0.0102015890562109,0.3473216105936171,0.4373428540935345,9.134120781371808e-05,1.0,0.8205109847736692,0.3574353558308586,0.4305114559356562,0.8652752125598927,0.0048868076169572,0.5244907356646591,0.0227618038469136,0.0530777646239325,0.9952008495622578,0.0174717961865183,0.0354559837833724,0.0659836393778577,0.0512502846513989,0.0045344860777466,0.9999650938130882,0.48528745475281,0.1047166474883382,O=[N+]([O-])c1cc(I)c(O)c(I)c1,1,3.3616189710000004,O=[N+]([O-])c1cc(I)c(O)c(I)c1
13019,0.5736088054063402,0.7251703118700958,0.0195292860112037,0.2135213061688124,0.3677130940564064,0.0244962839219488,0.4200407858370742,0.0219676058010792,0.347282366139627,0.4625457477559361,0.0263156341515459,1.0,0.6660254200971969,0.3562495489731564,0.2037883545651771,0.8654031044812499,0.006048062309157,0.486737221220402,0.0177187909699897,0.0716904536160196,0.855658489633513,0.0,0.0233458828134981,0.0541705357013682,0.0190096627068851,0.0,0.999956373216143,0.4879526483261988,0.1012365304039757,CC#CC(CNC(=O)O)C(C)I,2,2.407457345,CC#CC(CNC(=O)O)C(C)I
5195,0.581584308509872,0.7397997900582114,0.0445416575941724,0.3400815623125299,0.4472302801875573,0.0458999870934593,0.0102663418410641,0.0110109565236155,0.3468505831590007,0.5104450799638891,9.134120781371808e-05,1.0,0.6976526479426365,0.3579916015903162,0.2782988729264227,0.953611845262496,0.0165907435918306,0.3719472167243297,0.0404123489161473,0.0,0.9952015915575086,0.0298326062315815,0.0428581595194755,0.1387901232413026,0.0596824975372054,0.0122527013247994,0.0349635778681152,0.4852836436440948,0.1294896916986448,NC(=O)/C(=C/c1ccc([N+](=O)[O-])o1)c1ccco1,2,2.2030000000000003,NC(=O)C(=Cc1ccc([N+](=O)[O-])o1)c1ccco1
5808,0.5815892714243132,0.7463046946892767,0.0406698469882618,0.2700824348101834,0.5043649655713986,0.047481989972658,0.1358645748745509,0.0235543160792823,0.347230193119484,0.4675261335562471,0.0098403691026644,1.0,0.7200288233516174,0.357274908702511,0.2541851783871735,0.8453295856706341,0.0109348699261143,0.3857109222296843,0.0484258544207179,0.0,0.9952018239104664,0.0182573660289723,0.0559208651551773,0.1615611181789152,0.0584817861856085,0.0122172715355769,0.17451216181863,0.4852850934623122,0.1504981655869368,COC(=O)NC(=S)Nc1ccc(OCc2ccccc2)cc1[N+](=O)[O-],2,2.013894867,COC(=O)NC(=S)Nc1ccc(OCc2ccccc2)cc1[N+](=O)[O-]
814,0.5911989091844772,0.7264562986775784,0.0299926760228824,0.3827256978667139,0.269368765127937,0.0118621935246749,0.0004554074111801,0.0183471597682775,0.3418016262197816,0.4122056084417063,9.134120781371808e-05,1.0,0.7356892293078038,0.3666870296209643,0.1671336514802763,0.9958408071038624,0.0059863973747327,0.5809809032492476,0.0272121549541135,0.0308318529378149,0.8586159816428377,0.0,0.0294107805642438,,,0.0,0.034901156737313,0.4858763990659238,0.4907410133855552,CN(N=O)C(N)=O,1,2.971785938,CN(N=O)C(N)=O
8091,0.4404144219997232,0.9356425927136254,0.0109622122369801,0.0270377612777499,0.4409301004990014,0.0328512176329117,0.6409655512666876,0.0289992416275061,0.3524254229978214,0.5147394635862247,0.1067231086824798,1.0,0.4998456674344401,0.3611751857590608,0.1142964679736487,0.4909025465489426,0.00873915549145,0.4864171270555265,0.0099459420628221,0.1131519618702685,0.853950158762928,0.0,0.0272974964877739,,,0.0,0.1399243104735875,0.4882797866118573,0.0,CCCCCCCC[Si](OCC)(OCC)OCC,3,1.4416407130000002,CCCCCCCC[Si](OCC)(OCC)OCC
8373,0.5735996800653547,0.7107032480899145,0.0127714325303351,0.3217943181324313,0.3385720945021622,0.0126340903972739,0.0106777069019007,0.01851948205197,0.352709798421431,0.3015995839594185,9.134120781371808e-05,1.0,0.5601210081160086,0.3574515566105259,0.1718322599299265,0.9510932009037906,0.0,0.6002500111520894,0.0115874355704818,0.0535126528546587,0.7110143955163586,0.0063445084526332,0.0123014344399418,0.0490511187960401,,0.0069812980203296,0.0347353068862935,0.4883122324372018,0.1244861764912702,OCCNc1ccccc1,2,1.723159768,OCCNc1ccccc1
4353,0.1811916543861025,0.9374671321116632,0.0,0.207162267137609,0.3287248719181264,0.0,0.2092862826863132,0.0033312990013002,0.3544910431596807,0.2663269656344023,0.0427606091276517,1.0,0.5299655822266747,0.3608151081424102,0.2241578278977863,0.9675006646062372,0.0,0.7123159830781611,0.0,0.0,0.5720758749131735,0.0853981996299807,0.0115288816196441,0.0730229006955013,0.0072535438822354,0.211928659854727,0.5909067968486065,0.7915265480286113,0.0,BrC1(Br)C2CCC1CC2,1,3.0825545739999995,BrC1(Br)C2CCC1CC2
7214,0.1414021270718406,0.9364978554517442,0.0,0.0830710846855589,0.4734702420581383,0.0524636693061131,0.4200641373079952,6.257541731269304e-05,0.3524263297310481,0.448947957940597,0.0773713700616424,1.0,0.4345848011974355,0.3571388735943328,0.1874540532598835,0.8637062106784622,0.0,0.6170316804267681,0.0,0.0,0.5870263509267771,0.0176865462444915,0.0068680831725839,0.1595779029699106,0.0222338363809502,0.012091962873991,0.9999569723190298,0.7856317921888389,0.0,CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1,2,2.139305312,CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1
11507,0.441398293239351,0.7372675492889845,0.0067578534808685,0.276395538971591,0.4025979723994648,0.0118621935246749,0.0109853015689304,0.0059087712177403,0.3491929797393414,0.3290033784697662,0.0474637397507181,1.0,0.4559417991963579,0.3572307465568449,0.180270973886816,0.949936388473152,0.0,0.5278463117292133,0.0061313553995079,0.0502281502322774,0.855643400119362,0.0103605389184842,0.0059328054309082,0.1519428484264471,0.0345428495674741,0.0291956522927966,0.0348050456196742,0.4880211751855352,0.0,O=C(c1ccccc1)C1CCCCC1,2,1.835290532,O=C(c1ccccc1)C1CCCCC1
8516,0.9956564276598076,0.7676643732974725,0.025127179872919,0.3319189806473451,0.4841823765089722,0.0227245460207992,0.0107393598438191,0.0155208807078354,0.3489020469783482,0.4476088290614012,0.0103079165089854,1.0,0.6784983608809271,0.3574424895856918,0.2704472577188665,0.9510431502334676,0.0171555193205591,0.4698263933415764,0.0227977227420484,0.0769001705539093,0.9951927991521208,0.0401482029192097,0.0387265233199949,0.196414580523029,0.0911307957288727,0.0138707626295363,0.0608287818412176,0.4132595480364455,0.1795834427358649,Cc1cccc2ncc(C(=O)Nc3ccc(F)cc3)c(=O)n12,1,3.075238831,Cc1cccc2ncc(C(=O)Nc3ccc(F)cc3)c(=O)n12
7724,0.5736999559576963,0.9378617010347604,0.0292404837783804,0.0307414292282323,0.3957274904688825,0.0567332980364574,0.1357304498112211,0.0275328171592428,0.3489949121500401,0.5696155966303553,0.0103079165089854,0.837519170017128,0.6964443641176132,0.3592252247400775,0.1616675572324332,0.869821549649853,0.007764696462892,0.4638435990058232,0.0300533395592751,0.1196202392786927,0.8557977653826461,0.0,0.0436791688995798,0.0258174941318504,0.0072535438822354,0.0,0.1650821884388758,0.4879583171107049,0.0821854485126891,CNC(=O)/C=C(\C)OP(=O)(OC)OC,0,4.4455360960000005,CNC(=O)C=C(C)OP(=O)(OC)OC
8289,0.4422694707484205,0.7272315519065721,0.0104119242265286,0.2765960666277351,0.3564702122510518,0.0235816948864559,0.0075479902740414,0.0127756549743119,0.3491613116999649,0.3924822817817876,0.0576803150518898,1.0,0.4885847442194082,0.3604563403880931,0.1268238219964547,0.9656551693613246,0.0,0.4101025405367315,0.0094466694204486,0.0,0.8565193048286149,0.0051802694592421,0.0122272866920608,0.0716843065406138,0.0145070877644708,0.0222143542724669,0.0348392654972687,0.487954381555008,0.0,CCOC(=O)C1CCCCC1,2,1.5958360619999998,CCOC(=O)C1CCCCC1
6509,0.5880137955418865,0.7438082351036656,0.0195609572636037,0.2807193234777944,0.4382521353279558,0.0237243870493498,0.0106898199040388,0.0120055346543455,0.3489148491304624,0.3989149725912523,0.038731355634728,1.0,0.5946710688228142,0.3574514796581559,0.1928493964167429,0.9510930569980188,0.0058740282821991,0.5475656082165692,0.0177475260860975,0.0,0.8558301968182369,0.0417437093272956,0.026006456772325,0.127702667616622,0.0479013483916122,0.021196698065425,0.0348149357199957,0.4879708996087278,0.1567975493680801,CCCCC1C(=O)NN(c2ccccc2)C1=O,2,2.122979378,CCCCC1C(=O)NN(c2ccccc2)C1=O
5536,0.4401411494943263,0.936779894102393,0.0099210198143272,0.2538748335987411,0.3816271664723488,0.023439002723562,0.0080627958975998,0.0242358188146969,0.3547233623491627,0.3086619287750788,0.0842335645523485,1.0,0.4924846045054522,0.3600845144850422,0.1426021339562097,0.9639231985011026,0.0,0.5092920699540029,0.0090012751207772,0.0,0.8538424406930875,0.1114122955784901,0.0130257671414351,0.075946877224519,0.0456588129002588,0.1345434868131196,0.0347633239481945,0.4881935202290216,0.0,CC1OC1C1CCC2(C)OC2C1,3,1.475410539,CC1OC1C1CCC2(C)OC2C1
7389,0.5752734270013653,0.7558455847008901,0.0306419366970842,0.3243827960983274,0.5376706487867909,0.0473060819358058,0.0114185519032611,0.0292101431045756,0.3488780743058151,0.4198608187032399,0.029998971518738,1.0,0.5822561727803754,0.3570231156977027,0.2233840648728738,0.9489284214545132,0.0059250464290919,0.4141691303288609,0.027801224834324,0.1049610870026325,0.8566593182205786,0.0464420985704664,0.0379726375128043,0.3079833322672513,0.1065443374800918,0.0299949874190335,0.0348497069501973,0.4879013497011628,0.0870739218490733,CCOC(=O)c1ccc(NC(=O)Cc2ccc(C(=O)c3ccc(C)cc3)n2C)cc1,2,2.351609515,CCOC(=O)c1ccc(NC(=O)Cc2ccc(C(=O)c3ccc(C)cc3)n2C)cc1
8023,0.581591464015313,0.754583321058944,0.0452859320255745,0.2680524712865479,0.5658366718719102,0.0483965790081509,0.0111794779681504,0.0412664644199082,0.3472628424356755,0.4315428652975646,0.1321748380666701,1.0,0.5776956306677129,0.3571281186107219,0.1742198041511231,0.949511971298847,0.0225599106104475,0.4143630947995784,0.0410876241446812,0.1310776970388933,0.9952021211657152,0.0240001529812373,0.050198076987816,0.3552567745870234,0.1669872166533422,0.0255032628807027,0.0349626518358338,0.4852850053096897,0.1089251342251228,CCCCCCCCCOC(=O)C1=CN=CC(/C(O)=N/C2CCCC2)C1c1ccccc1[N+](=O)[O-],0,4.684494375,CCCCCCCCCOC(=O)C1=CN=CC(C(O)=NC2CCCC2)C1c1ccccc1[N+](=O)[O-]
8721,0.4410041168446243,0.7051351207926374,0.0109622122369801,0.059932521977184,0.3345352372290951,0.0335766908642588,0.1355708710808155,0.020098969839341,0.3524258177424204,0.3521181110103097,0.0307410671113289,1.0,0.5802903161838924,0.3637467115187732,0.1160840066671958,0.8720962625939329,0.0085386108424209,0.5397484518852245,0.0148273199116395,0.0,0.8539640547048425,0.0,0.0264300240460369,,,0.0,0.1650565625302601,0.4882698347319951,0.0,CCOP(OCC)OCC,2,1.903082146,CCOP(OCC)OCC
11956,0.5736093344648723,0.7421507630407524,0.0231833567568637,0.1176512881866451,0.4767264402366065,0.0362157852837298,0.13564556585494,0.0245537634682931,0.3491160957194856,0.3879675207548083,0.0240687236851176,1.0,0.6360385614600632,0.3572354408412451,0.2478035018211319,0.8493033886461409,0.0060587090966886,0.3750834057705157,0.0301215854600312,0.0214165510182173,0.8556581220912606,0.0225902622139854,0.0317932683760528,0.2195545290509284,0.1154633965144631,0.012091962873991,0.1745016992708062,0.4880033282602035,0.0606121579401797,COc1ccc(C2Sc3ccccc3NC(=O)C2O)cc1,2,2.039605104,COc1ccc(C2Sc3ccccc3NC(=O)C2O)cc1
8284,0.5752971101442264,0.7558878187252337,0.0390585720224074,0.3243444243445483,0.5534401250260688,0.0590255832975868,0.011368573150267,0.0434589154564424,0.3488670374542459,0.3879961658456867,0.0197823962175663,1.0,0.6077137219061003,0.3570231157280253,0.2138022362885944,0.9489284213013924,0.0058633814946676,0.3749192611812127,0.0354375819399795,0.1066190359152297,0.856073627942777,0.0497211737147353,0.0507879401812689,0.2902363836804295,0.1227687248066003,0.0291849794972852,0.0348332639504768,0.4879708655547963,0.116859718749472,COc1ccc(OC)c(NC(=O)CNC(=O)Cc2ccc(C(=O)c3ccc(C)cc3)n2C)c1,2,2.485419124,COc1ccc(OC)c(NC(=O)CNC(=O)Cc2ccc(C(=O)c3ccc(C)cc3)n2C)c1
2057,0.5743379332386549,0.7425915346433855,0.0281517844771274,0.3115605568285951,0.5336463773976599,0.0471633897729119,0.0112101957850192,0.0577971414188343,0.348888321266676,0.3963658101087864,0.0190403006249754,1.0,0.6047669328221675,0.3571989136451006,0.205852084821547,0.949898828114304,0.0,0.3761808652103664,0.025541926330346,0.2167170283346997,0.8558838343528019,0.0467260642932366,0.0461429080981152,0.2939264981810484,0.0816089732458951,0.0281564427337063,0.0348219331326173,0.4879708774158097,0.1407127919209609,COc1ccc(C(=O)N2CCN(c3ccc4c(c3)CCC(=O)N4)CC2)cc1OC,3,1.716630871,COc1ccc(C(=O)N2CCN(c3ccc4c(c3)CCC(=O)N4)CC2)cc1OC
5283,0.5760812489248963,0.7408089969584419,0.0123517884360339,0.1202112096923694,0.5026145929281735,0.0,0.135542155408461,0.0358305658007794,0.3544765179975279,0.3274862713789161,0.0409576424125007,1.0,0.5550587106056545,0.3569962914970477,0.1913321007425115,0.8521854411313287,0.0,0.5197842334241916,0.0202941757511538,0.0616637058756298,0.7157821135710971,0.0323859843376568,0.0340159504782597,0.1458122708391479,0.0417504605456483,0.0104719470304945,0.1745026603887615,0.5352145214824773,0.2065353716252703,Cc1ccc(/N=C/N(C)SN(C)/C=N/c2ccc(C)cc2C)c(C)c1,1,3.073,Cc1ccc(N=CN(C)SN(C)C=Nc2ccc(C)cc2C)c(C)c1
1443,0.5740536603486819,0.7389439237834377,0.0080405392030721,0.1184838589620183,0.443220295186436,0.0118621935246749,0.1356451998748137,0.0230356644591085,0.3491100991222315,0.3623355371108298,0.0583617379729178,1.0,0.5418904067108896,0.3572763834439033,0.1618028289120894,0.8493840152979185,0.0,0.5086175649532552,0.0163826080709757,0.0802306425021921,0.8556499101548978,0.0063445084526332,0.0196014580313669,0.0935203278171818,0.0305022958324329,0.0069812980203296,0.1745016976757464,0.488020823031645,0.0740735747618751,CCN(C(=O)SCc1ccccc1)C(C)C(C)C,2,1.879868873,CCN(C(=O)SCc1ccccc1)C(C)C(C)C
5266,0.5742348423651233,0.9363695122119352,0.0815732694629743,0.2524475868677863,0.6495676233592511,0.1791070561847697,0.0099260947738455,0.1525862434317367,0.3417127234766335,0.4142384820977922,0.2637411076327146,1.0,0.5582185433130952,0.3583305573300954,0.1490347976285881,0.9553352045380976,0.120526848182069,0.4120188085826658,0.0740108834252257,0.1715513115922594,0.8575545385952154,0.0345881284677442,0.1011058639745474,0.4153650953865718,0.4072769616057147,0.0117461874010321,0.0349323557453939,0.4878635085448232,0.0222400166029999,CCC(=O)OC1CC(=O)OC(C)C/C=C\C=C/C(O)C(C)CC(CC=O)C(OC2OC(C)C(OC3CC(C)(O)C(OC(=O)CC)C(C)O3)C(N(C)C)C2O)C1OC,3,1.928,CCC(=O)OC1CC(=O)OC(C)CC=CC=CC(O)C(C)CC(CC=O)C(OC2OC(C)C(OC3CC(C)(O)C(OC(=O)CC)C(C)O3)C(N(C)C)C2O)C1OC
7559,0.5759678251041886,0.758290210867246,0.0328945545240404,0.057553927267174,0.4993783638186215,0.034702988797248,0.1356889954676163,0.0341539460875201,0.3524453604406947,0.4295059784087907,0.0366220963924277,1.0,0.6671922748067214,0.3573524009886223,0.2229359703704798,0.8488083149073945,0.0110929921398446,0.2715209643981042,0.0298450099674933,0.1512177138259158,0.9948847181384252,0.0565214539977605,0.0461824632725695,0.1456341008095945,0.1110440433359429,0.0239352418928244,0.1745082569967724,0.488171594833398,0.1608890525145226,COc1ccc2[nH]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1,2,2.193960235,COc1ccc2[nH]c([S+]([O-])Cc3ncc(C)c(OC)c3C)nc2c1
1354,0.5765321386211231,0.9412378733906416,0.0668738494427838,0.0315727598263915,0.542087576012804,0.0798521058681622,0.1359128095984556,0.0707729653678643,0.3417294861035961,0.4454625248029101,0.0073150520623366,1.0,0.7503837763569753,0.3572421669565427,0.2275371450270719,0.846397701185866,0.0266579396314162,0.3930074882042143,0.0636842010739749,0.0865446392749989,0.8561181297088812,0.0233630321466182,0.0891112937184861,0.1256413453890073,0.0999786677546741,0.0083775576243955,0.1745499639829578,0.4879140993530982,0.2432705758266547,COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2cc(NC=O)ccc2C(=O)N(C)C)n1,2,1.963075225,COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2cc(NC=O)ccc2C(=O)N(C)C)n1
9932,0.5772536676880826,0.7638103204501908,0.0211643144163581,0.0574653933305117,0.5324515700268733,0.0,0.1355822387120669,0.0283317267725654,0.6253558354008234,0.3815194428614026,9.134120781371808e-05,1.0,0.6069769252835547,0.3573645228743174,0.2919899973604401,0.8724380828675645,0.0083116798928143,0.4944607309893192,0.0240836191878737,0.0,0.7187534587383501,0.1039366430427827,0.0513194100366708,0.2850514978575694,0.0605398370147588,0.0651927417344901,0.1650545291933617,0.5351468801739636,0.292795007228511,c1ccc2c(c1)ncn2P(n1cnc2ccccc21)n1cnc2ccccc21,2,2.120082406,c1ccc2c(c1)ncn2P(n1cnc2ccccc21)n1cnc2ccccc21
4345,0.5958700415769072,0.937860215053004,0.0330806231318909,0.0244092763221385,0.4341139400463366,0.0446073741458779,0.1391437574242053,0.0233071174122857,0.3490356640334383,0.5151197440280889,0.039412778555756,0.8527125772310759,0.7767716343186627,0.3635062827485898,0.1886495828041909,0.8419723416025321,0.012460612144548,0.4452633698062335,0.0426249528564501,0.0302896683678868,0.8581112093924661,0.0246523367723394,0.0592151097577515,0.0165295248542814,0.0072535438822354,0.0093982493947403,0.1745771094667123,0.4877446166916774,0.1540849140446391,CCOP(=O)(OCC)SCn1nc(C)oc1=O,0,5.45064626,CCOP(=O)(OCC)SCn1nc(C)oc1=O
903,0.4427574764530932,0.94006512111304,0.0135157069617371,0.0303507123648667,0.2768765414702917,0.0208265225705754,0.1359636436620346,0.0202029477604078,0.3469222279036927,0.3737291642857893,9.134120781371808e-05,1.0,0.6773267710175536,0.3594173428088089,0.2118210847014721,0.8451550496105128,0.0097643157379881,0.5143236939435534,0.0152727142113108,0.0,0.8550160709293578,0.0109890109890109,0.0185264158951716,,,0.036275888621973,0.1745494706780397,0.4879911707676747,0.0,O=S1(=O)CC=CC1,2,1.666430511,O=S1(=O)CC=CC1
12847,0.5741370732675788,0.9379367086260996,0.0116946099487321,0.2526359384949914,0.4581271649820139,0.0235816948864559,0.0110380997598937,0.031406481140839,0.3490197825939612,0.390610047139939,0.0477382879369879,1.0,0.5236167422284076,0.3571977153501112,0.160527153515585,0.9497992152153212,0.0055595223406923,0.4187116679397883,0.0106104416228156,0.1393319100841391,0.856610216480725,0.0215006174984084,0.0194791510033349,0.1227667672432602,0.016606469981961,0.0169158592662294,0.0348393337468008,0.4879542143969776,0.0694498139064562,CCC(=O)OC1(c2ccccc2)CCN(C)CC1C,1,3.46300492,CCC(=O)OC1(c2ccccc2)CCN(C)CC1C
3491,0.4422691415329869,0.7078144837297742,0.0104119242265286,0.3062818446998571,0.3323938275555202,0.0235816948864559,0.0063002486349237,0.0127756549743119,0.3490253980298959,0.3892979825904066,0.0584224106444807,1.0,0.4827784193909291,0.361590165277612,0.1098317937321032,0.9712709675416284,0.0,0.4102345978824572,0.0094466694204486,0.0280895348853616,0.8565172618433198,0.0,0.0122222548903645,0.0247752386431558,,0.0,0.0348392581139308,0.4879543961237457,0.0,CCCCCOC(=O)CC,3,1.158963996,CCCCCOC(=O)CC
5669,0.4414713149473492,0.9378560778559468,0.0104119242265286,0.0231914568985049,0.3353426763023782,0.02248664393561,0.1391806334336421,0.0192942197070898,0.3513583479366224,0.3699507927954488,0.029998971518738,0.8956670431283968,0.6232315990926365,0.3624942859978353,0.134499690451623,0.8414230603925587,0.0065219749053461,0.5216513170549425,0.0220577935022718,0.0269568595487852,0.854154599991656,0.0,0.0255976302049908,,,0.0,0.1745779980727849,0.488148996756215,0.0,CCCOP(=O)(CC)SC,0,4.669543352,CCCOP(=O)(CC)SC
5824,0.996089411666594,0.7503243118616183,0.02182149290366,0.2955829626109522,0.3743422313030148,0.0462209889141975,0.0087437580610051,0.0211459146983685,0.3473067630164009,0.4548168093607537,0.0095726427341491,1.0,0.8235100113255513,0.3591695975670605,0.2362975456605904,0.9595662789276708,0.0234767630048902,0.4747258330131972,0.0197984949982938,0.0579415382563476,0.99561905567218,0.0321238108385329,0.0362912091218605,0.0277427029091172,0.0575264994862477,0.0130523411896423,0.0608525308546166,0.4132240782008547,0.213581812275854,Cn1cc(C(=O)O)c(C(F)F)n1,2,1.806323018,Cn1cc(C(=O)O)c(C(F)F)n1
1075,0.4435098311983318,0.7431685353838728,0.0119598566875828,0.3329876720548383,0.3762572132732611,0.0109284999221816,0.0117169086755412,6.257541731269304e-05,0.3490554315422967,0.4564984149813717,0.0103079165089854,1.0,0.5303441805156587,0.3565561235087328,0.2565046432256528,0.9465445841270294,0.0,0.4055255141708342,0.0108510982202187,0.0501023048547095,0.8580143406111059,0.0288820090740949,0.0126106923219625,0.1320749146948969,0.0366313342828796,0.0089383658939917,0.0348835004683744,0.487783071264125,0.0,Cc1ccc2oc(=O)ccc2c1,2,1.979277317,Cc1ccc2oc(=O)ccc2c1
9144,0.996090691578318,0.7425446544443365,0.0271383044003246,0.269228472244022,0.55430035696275,0.0687454026022667,0.0114270667232203,0.0127803284191135,0.3253561459919817,0.5411240623675794,0.0480196579410124,1.0,0.6190285324839531,0.3571922623723299,0.2403136905706802,0.9497440711796442,0.0244202685048902,0.411496123658837,0.0246224026148955,0.024338748829441,0.9956239098451982,0.0251643919746284,0.0431628305446216,0.3553711539365768,0.1517174580992455,0.0190732608943206,0.0608526120902678,0.4132237492128239,0.0330271189131916,CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c1ccc(OC(F)F)cc1,1,3.785396215,CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c1ccc(OC(F)F)cc1
13216,0.6057667845061363,0.7153875911428845,0.0110691027138304,0.3511915384003408,0.3714086964591101,0.0,0.0109572301734132,0.0193747825076058,0.3529465173213008,0.3184190032984794,0.0103079165089854,1.0,0.5409805659698111,0.3572089833641602,0.1707010477021986,0.9499004050924228,0.0,0.5182507360597906,0.010042923079686,0.0616637058756298,0.742853997666688,0.0125062767852494,0.01974741191578,0.0659836393778577,0.0072535438822354,0.0060459814369954,0.0193486479900819,0.5239096125814855,0.3097569676975383,Cc1cccc(/N=N/N(C)C)c1,1,2.736,Cc1cccc(N=NN(C)C)c1
1061,0.4423021537135463,0.9388806974367288,0.0184207921772006,0.2651699072555045,0.4754461942440776,0.0362157852837298,0.0660679134391465,0.0179377671254238,0.3491152782912936,0.4408882972449356,0.0185727532186544,1.0,0.617558598561246,0.3569745923695605,0.265537933849625,0.948589850098018,0.0114845687697843,0.4135767221713395,0.0167130619062157,0.0439456013476431,0.8565253500829211,0.0219780219780219,0.0298869193920655,0.2011079327012403,0.0403598913431725,0.012091962873991,0.2040105789537625,0.487940516631973,0.0,CCOC(=O)C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,2,2.476708779,CCOC(=O)C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
11081,0.4414175931108499,0.7432785672732394,0.0067578534808685,0.2822786871246421,0.4267766396360848,0.0118621935246749,0.0660253892490874,0.0053620662121454,0.3473819341279486,0.3601293597045557,0.0088237253238037,1.0,0.5343740276179356,0.3569826152291782,0.2720261675676786,0.9487430538659716,0.0,0.5505511854845087,0.0061313553995079,0.0,0.8556386107840607,0.0103605389184842,0.0114112463458498,0.1842186715196876,0.0615483608011545,0.0139625960406593,0.2040017848542866,0.4880211638230367,0.0,O=C(Cl)C(c1ccccc1)c1ccccc1,3,1.561632589,O=C(Cl)C(c1ccccc1)c1ccccc1
2731,0.9965234076685376,0.9361510126873526,0.0084166353253231,0.2754219682040784,0.4820686129655949,0.0443065588501541,0.0111787013501695,0.0138029579361154,0.3524256273479038,0.4644827353729815,0.0276864178575717,1.0,0.6193687197862766,0.357243879411711,0.2100774466227479,0.9500135109363738,0.0116527067245972,0.3867713135470192,0.0076363571056554,0.0280895348853616,0.9966173214954904,0.0140235425814878,0.0299401480145734,0.1911081982334603,0.0305022958324329,0.0130272794573251,0.0608763312425922,0.4131884624215007,0.053063464260991,CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1,1,2.8352850110000003,CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1
7502,0.4422899869625754,0.7281655216515793,0.0184207921772006,0.2889381081383099,0.3336652877546098,0.0362157852837298,0.0091136525058417,0.0241081754330358,0.3470445177358708,0.4122537041181459,0.0295314241124171,1.0,0.5434581485270018,0.3588629549719811,0.1430094019005838,0.9578429957915232,0.0119837555257806,0.4174786866431471,0.0167130619062157,0.0243809785274503,0.8565235137828688,0.0,0.0177776134015226,0.0213118718430335,0.0190096627068851,0.0,0.0348409321968691,0.487941766435878,0.0,C=C(C)C(=O)OCC(C)O,3,1.1096568759999998,C=C(C)C(=O)OCC(C)O
10531,0.573244673566051,0.7051250223705322,0.0139551455887883,0.2815747345763283,0.2985561108916494,0.011719501361781,0.0064684564382915,0.0195277782084702,0.3527273962298491,0.2612699751476583,0.0375217126358162,1.0,0.5311407948452007,0.361425646548583,0.1041398126835463,0.9703961560842936,0.0,0.4957283739725406,0.0126614105350119,0.0575352231382156,0.8533577399399002,0.0063445084526332,0.0123577310598443,0.0392661070671372,,0.0128254634190825,0.0347525629319423,0.4882404151424655,0.1349529717108013,NCC1CCCCO1,2,2.199,NCC1CCCCO1
24,0.9956561775008924,0.7423001561533704,0.0160494071537441,0.2927556231058441,0.4127269368603696,0.0353586364180732,0.0106937669944662,0.0239825718374223,0.3490204327361166,0.3805902963318022,0.0294397524574623,1.0,0.6386057652686054,0.3574420602098699,0.1862929323892697,0.9510423139631936,0.0124212773473525,0.5145260888269886,0.014561520087642,0.0513125193721335,0.9951922417823,0.0115556796277628,0.0244977106921144,0.1120088015937799,0.0299713482818298,0.0060459814369954,0.0608287709841365,0.4132596225376709,0.0904687538287999,CC(C)N(C(=O)CO)c1ccc(F)cc1,2,2.569655669,CC(C)N(C(=O)CO)c1ccc(F)cc1
7365,0.5741053494687123,0.7410230657113595,0.0195609572636037,0.2981282895245553,0.5326636995285625,0.0237243870493498,0.0660276319599558,0.0366814853103959,0.3488795423942231,0.3490213768149018,0.0474637397507181,1.0,0.5818426419974965,0.3569682697153801,0.2221595372060689,0.9486010925993796,0.0,0.5275196903098287,0.0177475260860975,0.1846349915839344,0.8558187737117807,0.0473194835021469,0.0318212881019899,0.3372574186180227,0.0728743092247568,0.0280182453147625,0.2040017896133277,0.4879711928003089,0.0918914323996514,O=C1CCc2cc(C(=O)CCCN3CC=C(c4ccc(Cl)cc4)CC3)ccc2N1,2,2.9126779060000003,O=C1CCc2cc(C(=O)CCCN3CC=C(c4ccc(Cl)cc4)CC3)ccc2N1
340,0.9956559532882434,0.767553154011331,0.0241136997961163,0.3228415025674075,0.477320356730144,0.0108623524961243,0.0114267039230463,0.0097176174564247,0.3490984838528321,0.4317801000930242,0.020156854922739,1.0,0.6398261829259284,0.3568528498744878,0.2462948079779574,0.9482432979752212,0.0066251028383063,0.4886619555552599,0.0218781990265979,0.024880933399369,0.9949614702773096,0.0399699847103035,0.032075423764594,0.2218704070071773,0.1167411261623289,0.0140026465988907,0.0608287600288014,0.4132595960181944,0.1817210329815771,Cc1ccccc1-n1c(CF)nc2ccc(N)cc2c1=O,1,3.056056425,Cc1ccccc1-n1c(CF)nc2ccc(N)cc2c1=O
8343,0.4541890851743837,0.7087335226457969,0.0281319899443773,0.2753901642689988,0.4910908911655134,0.0713481276473884,0.0074821153049601,0.0258649057631022,0.3488668649948668,0.5819661164497633,0.1167534800811477,1.0,0.5121017973152615,0.3607711107511381,0.1231954917056909,0.9672651935469482,0.0122194544871628,0.4485969000756941,0.0255239668827786,0.0,0.8677806606025233,0.0,0.0381084444418079,0.1151900146533479,0.0191754998287492,0.0,0.0356083062197859,0.4829806977430279,0.0,CCCCC(CC)COC(=O)OOC(=O)OCC(CC)CCCC,2,2.293405803,CCCCC(CC)COC(=O)OOC(=O)OCC(CC)CCCC
279,0.5734077991815403,0.7720179911410476,0.0537896632949979,0.3116982561163602,0.5291156515056318,0.0607120692056787,0.0122715591287876,0.0292663792941318,0.3489042336682259,0.4151169048843794,9.134120781371808e-05,1.0,0.6231973092165718,0.3563571787382845,0.267834162523721,0.945631072980493,0.011480731229205,0.3750828079666372,0.0488030028196332,0.0741006156281792,0.8558528445164697,0.053731511059069,0.0420289767925648,0.2961610567239505,0.3868095401821097,0.0179083122094875,0.0348238727632774,0.4879715014438386,0.0797901414507249,COc1ccc(-c2cc(N)c3c(c2O)C(=O)c2c(N)ccc(O)c2C3=O)cc1,3,1.770792013,COc1ccc(-c2cc(N)c3c(c2O)C(=O)c2c(N)ccc(O)c2C3=O)cc1
1087,0.5744897338171981,0.7441940306040763,0.1315940537223618,0.2710882015747617,0.6992019047677767,0.2126633304667853,0.0084629542353869,0.1457652305308545,0.3488809590161048,0.4634792272059844,0.3221725802298104,1.0,0.5945217668927784,0.3609082238570731,0.1496299238601703,0.9679417414997072,0.1959313416360681,0.4247839659217762,0.1193944074280274,0.0,0.8590746311854972,0.0,0.1500851716337142,,0.0,0.0,0.0349872149127878,0.48786175769792,0.0964314545586272,CC1OC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C(C(C)C)OC(=O)C(C)OC(=O)C(C(C)C)NC(=O)C(C(C)C)OC(=O)C(C(C)C)NC(=O)C(C)OC(=O)C(C(C)C)NC(=O)C(C(C)C)OC(=O)C(C(C)C)NC1=O,0,5.443786173,CC1OC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C(C(C)C)OC(=O)C(C)OC(=O)C(C(C)C)NC(=O)C(C(C)C)OC(=O)C(C(C)C)NC(=O)C(C)OC(=O)C(C(C)C)NC(=O)C(C(C)C)OC(=O)C(C(C)C)NC1=O
13117,0.4426016075244137,0.7107084007780932,0.0208238484530572,0.2790782254457396,0.4584938891813442,0.0471633897729119,0.0086174617649189,0.0244719548651831,0.3488620016155035,0.4336576474354515,0.0983536170365257,1.0,0.499055807033069,0.3593532361414214,0.1308306214778952,0.9601402662901196,0.0118500928581839,0.4143640091522972,0.0188933388408972,0.053162224019951,0.8568675865726433,0.0,0.0247156744505235,0.0976758990440799,0.048578036923063,0.0,0.0348577964156288,0.4878635151029589,0.0,CC(C)CC(C)OC(=O)/C=C\C(=O)OC(C)CC(C)C,3,1.588,CC(C)CC(C)OC(=O)C=CC(=O)OC(C)CC(C)C
6153,0.5735995372623626,0.934971504399034,0.0164255032759951,0.2696070492576629,0.3498234797219717,0.0243535917590549,0.006783780690991,0.0374762950100635,0.3524241197683144,0.2861473805572861,0.0389142321660431,1.0,0.5260209583796367,0.3610538005915794,0.0920608183189142,0.9688111378994132,0.0,0.4982088040299175,0.0149027495914225,0.0528631719455289,0.8532392666885608,0.0,0.0186044811187471,,,0.0,0.0347571253453068,0.4882129123743121,0.1101522138985114,CC(C)(C)NCCOCCO,2,2.041056143,CC(C)(C)NCCOCCO
7341,0.5749854263720844,0.7557682930827802,0.014184762168689,0.2854553185370431,0.4598517229561928,0.0126340903972739,0.0115194785014469,0.0303886479056844,0.3529537027190926,0.3602736353148722,0.0090066018551187,1.0,0.5514000067233537,0.3569185624702787,0.2222657013595182,0.9484508067485944,0.0,0.5393831374395273,0.0128697401267936,0.024338748829441,0.7187654384631171,0.0201716283463939,0.0195449276515913,0.2132690862642325,0.1197533709790306,0.012091962873991,0.0347355157488204,0.48831170622077,0.1346225028115839,CN(C)C1c2ccccc2N=C(O)c2ccccc21,2,1.857878468,CN(C)C1c2ccccc2N=C(O)c2ccccc21
11686,0.5744896704829732,0.9356440188848492,0.0,0.253454157882816,0.3998148987735895,0.011091493833384,0.0109040139804414,0.024442393274979,0.3524658694710767,0.3566227011554615,0.0403984233512249,1.0,0.4319426068599462,0.3572734866813132,0.1277023474085244,0.9501844825448256,0.0,0.5280118365878623,0.0,0.024338748829441,0.5754878931601768,0.0063445084526332,0.0075372043652574,0.0611191288078338,,0.0069812980203296,0.0175455666616086,0.5354780951163155,0.1013384833439422,CC[N+](CC)(CC)Cc1ccccc1,2,1.937880697,CC[N+](CC)(CC)Cc1ccccc1
310,0.574229954396922,0.7664135676656749,0.0212514103604584,0.3095446115417853,0.4671960200949708,0.0235625903194555,0.0120310170081512,0.0244267053658224,0.3417557486262104,0.4576831106418927,0.0294397524574623,1.0,0.5661907790497063,0.3563220456161847,0.194906082289803,0.9453784337132144,0.0055838759325439,0.4062463626612883,0.0192812629083529,0.1274115219688814,0.8580183001512177,0.0307907641497621,0.0252727703536553,0.1738316925754233,0.1433879019087247,0.007133345991206,0.034884778101068,0.4877735845256337,0.0626459847624782,C=CCc1c(O)c(CN(C)C)cc2c(C)cc(=O)oc12,2,1.892622435,C=CCc1c(O)c(CN(C)C)cc2c(C)cc(=O)oc12
3229,0.4423349389773718,0.7343123267136559,0.0171697777073972,0.258977977348902,0.4344783333232278,0.0354438884111308,0.0082391065369461,0.0181134609416756,0.3472414716021337,0.4089658931460871,0.0878624935490841,1.0,0.4900752212224264,0.3599032469369842,0.1322115382753955,0.9630113273153474,0.0,0.4128494939425793,0.0155780248199565,0.0,0.8566055851514062,0.01366484520812,0.0181403042313215,0.1243593477149435,0.0763624464039755,0.0148095695149779,0.034843928810826,0.487913196695905,0.0,CC(=O)CC(=O)OC1CC(C)CCC1C(C)C,3,1.505770214,CC(=O)CC(=O)OC1CC(C)CCC1C(C)C
7880,0.4399128168300656,0.7129244715675366,0.00365407074566,0.2756946545549209,0.3563337529308295,0.011719501361781,0.0095585879737016,0.0129117818656008,0.3528952487845403,0.271361046215704,0.0586969588307505,1.0,0.4381044047802315,0.3585101516946408,0.1178610781917557,0.9562089552025628,0.0,0.4982533408614562,0.0033153140209407,0.0289035036829259,0.8533581552905566,0.0125062767852494,0.0066783243726702,0.0816947581525491,0.017271424783737,0.0104719470304945,0.0347525682000118,0.4882404393099321,0.0,CC(C)=C[C@H]1C[C@@H](C)CCO1,2,1.555,CC(C)=CC1CC(C)CCO1
6547,0.4422526024967603,0.7070266854018592,0.0147667214315406,0.3037680192026993,0.238286411496581,0.0244962839219488,0.0660264836015889,0.0112589689847476,0.3473468038228255,0.4208761778890229,9.134120781371808e-05,1.0,0.7369138499073417,0.3599539613478302,0.2797486352532387,0.9627706321109428,0.0059250464290919,0.5876300770976841,0.013397747885275,0.0507962758643316,0.85565510700255,0.0,0.0167241448637522,0.0182557251738753,,0.0,0.204001780412412,0.4879531029617885,0.0,O=C(O)C=CCl,1,2.522232251,O=C(O)C=CCl
498,0.5747676607191183,0.9349741146446406,0.00365407074566,0.2631095671765745,0.5041371268895719,0.022810995195165,0.0074575215553732,0.0459411553983927,0.3524241178452209,0.3673888102750854,0.1713740715548604,1.0,0.4186561752033705,0.3609003250588703,0.088179777699085,0.9679167435882472,0.0,0.4935022013210108,0.0033153140209407,0.0569930385682876,0.8532396897409462,0.0,0.0136104811014307,,,0.0,0.0347525838700641,0.4882402726374311,0.0506004738567035,CCCCCCCCCCCCCCCCCCOCCC[N+](C)(C)C,2,2.508308344,CCCCCCCCCCCCCCCCCCOCCC[N+](C)(C)C
3703,0.4417136813951294,0.941286928016304,0.0202735604426057,0.0274243162909936,0.5389586531693529,0.0350188006968735,0.1358964606935491,0.0112315073009722,0.3489256524241778,0.4416603210762914,0.0613907930148442,0.8118527679300702,0.5272779747732952,0.3566608035175196,0.2205014321660171,0.8652231111803558,0.0180556872248566,0.5199003228194224,0.0219177098112461,0.0718835711517467,0.8558651982320642,0.0394298373231889,0.0255095330809893,0.302482547269836,0.239727053498848,0.0160502701758229,0.1650785354314005,0.487971620055412,0.0,Cc1cc(C)c(C(=O)P(=O)(C(=O)c2c(C)cc(C)cc2C)c2ccccc2)c(C)c1,2,2.245821006,Cc1cc(C)c(C(=O)P(=O)(C(=O)c2c(C)cc(C)cc2C)c2ccccc2)c(C)c1
11172,0.5748557348395795,0.7350795390260896,0.0093232249252756,0.3764562145989691,0.2946672938135876,0.0118621935246749,0.0005796094171228,0.0445633744487136,0.3489847396743732,0.3852694876180103,9.134120781371808e-05,1.0,0.5808098562297673,0.3665978692074472,0.1046566989443607,0.995805794805036,0.0,0.4955059832368944,0.008458899804242,0.1233274117512597,0.8556640888581855,0.0,0.0186839663519939,,,0.0,0.0348052029056675,0.4880205296006044,0.3064494627549286,CN(C)C(=O)N(C)C,2,2.165251056,CN(C)C(=O)N(C)C
4926,0.4425990630333851,0.7087146322623002,0.0208238484530572,0.3109096524825884,0.4183754427323555,0.0471633897729119,0.0085914737215877,0.0254887345313112,0.3488618910084916,0.4333781860936118,0.0584224106444807,1.0,0.5267123638910837,0.3593532969464281,0.1428510199222158,0.9601410786506408,0.0118500928581839,0.4131499775298723,0.0188933388408972,0.053162224019951,0.8568338532646369,0.0,0.024741662186292,0.0652486465361437,0.0048356959214902,0.0,0.0348577324731827,0.4878635227125464,0.0,CCCCOC(=O)/C=C/C(=O)OCCCC,3,1.427534052,CCCCOC(=O)C=CC(=O)OCCCC
6982,0.6024084332592785,0.7373448310289344,0.0693837961954907,0.289928920378565,0.4649950956924156,0.0711731611480495,0.0053213170400868,0.0483572337841992,0.3488183521715128,0.4548330031873125,0.0179218625024238,1.0,0.7746009468308658,0.362406476608304,0.2859788780550348,0.9750145802390664,0.0474204090526647,0.5267821924820846,0.0629514556132252,0.0,0.8565366176464638,0.0362110552496854,0.0750860296923685,,0.1249855099576234,0.0078539602728708,0.0348540918763766,0.487969422577189,0.3754941837732699,O=C1NC(=O)C(N=NC2C(=O)NC(=O)NC2=O)C(=O)N1,2,2.011023326,O=C1NC(=O)C(N=NC2C(=O)NC(=O)NC2=O)C(=O)N1
10249,0.4435599065175897,0.7660433307228397,0.0267265781191234,0.2794702633666271,0.500291440362868,0.0354247838441305,0.0660275115243285,0.0110708833688522,0.3472475362384852,0.4709549884955316,0.0285147803335563,1.0,0.5876885615697265,0.3565935227658069,0.2689977786189784,0.946667640111735,0.0114579042147431,0.4070076082381745,0.0242488461054937,0.0759517369620196,0.8580524024926443,0.0368830730177017,0.0302509449895384,0.2966284567414502,0.1853835809591267,0.0148687571580493,0.2040017878068671,0.4877584516973544,0.0,CC(=O)CC(c1ccc(Cl)cc1)c1c(O)c2ccccc2oc1=O,1,3.263171334,CC(=O)CC(c1ccc(Cl)cc1)c1c(O)c2ccccc2oc1=O
8525,0.4399121580705605,0.5237803861654337,0.00365407074566,0.2982582247467117,0.4660284542445497,0.011719501361781,0.0089276741099928,0.0134201716986649,0.3524247974166242,0.2361376505144349,0.1531672077302894,1.0,0.3990050353235254,0.3591415873783258,0.0979794389094112,0.9593154643576752,0.0,0.4925130364091929,0.0033153140209407,0.0578070073658518,0.8532394506461357,0.0,0.0064019664031751,,,0.0,0.0347525718421743,0.488240352585382,0.0,CCC=CCCCCCCCCCCCCCCOCC,2,1.928013774,CCC=CCCCCCCCCCCCCCCOCC
5306,0.5760502009991002,0.958420382812796,0.0085472792414735,0.2406803595727278,0.4174859044913442,0.0119687072536806,0.0114904262618253,0.0125152304819553,0.3252493458765524,0.379368094705208,0.0591645062370716,1.0,0.5060992662386721,0.3565896229761905,0.1563037390922716,0.9468229677380624,0.0,0.4737506756668281,0.0077548894596002,0.0236892679203112,0.8543192631892546,0.1319140024198254,0.0132973814864023,0.0558902068100707,0.0072535438822354,0.1311888087599553,0.03477452473207,0.4877344638241865,0.0842104312264569,C#CCO/N=C1\CC2CCC1(C)C2(C)C,2,2.166,C#CCON=C1CC2CCC1(C)C2(C)C
5051,0.995656919017076,0.9378705019988776,0.0478631801896316,0.0293715934602765,0.5764902528440473,0.0798424229680576,0.1357857835696382,0.0552250972279132,0.3490793154712432,0.4466905680822315,0.0390059038209979,0.8343311365578595,0.7432538127963604,0.3568620192148325,0.2267964161342171,0.8682999382014503,0.0252931384650091,0.3877504574587748,0.0469495878306783,0.1030727731394403,0.9951943713735264,0.0472425989863249,0.0847555046028609,0.3252621459222919,0.1668824355527261,0.0203168284596312,0.2040017948772589,0.4132593207051328,0.1397929831196433,CCOP(=O)(CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1)OCC,2,2.441637802,CCOP(=O)(CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC1CCOC1)OCC
8386,0.581584308509872,0.7397997900582114,0.0445416575941724,0.3400815623125299,0.4472302801875573,0.0458999870934593,0.0102663418410641,0.0110109565236155,0.3468505831590007,0.5104450799638891,9.134120781371808e-05,1.0,0.6976526479426365,0.3579916015903162,0.2782988729264227,0.953611845262496,0.0165907435918306,0.3719472167243297,0.0404123489161473,0.0,0.9952015915575086,0.0298326062315815,0.0428581595194755,0.1387901232413026,0.0596824975372054,0.0122527013247994,0.0349635778681152,0.4852836436440948,0.1294896916986448,NC(=O)C(=Cc1ccc([N+](=O)[O-])o1)c1ccco1,2,2.493878211,NC(=O)C(=Cc1ccc([N+](=O)[O-])o1)c1ccco1
9816,0.1418709304142451,0.7143202839410485,0.0,0.3222405675718452,0.4144234112673308,0.0,0.0115871907176041,6.257541731269304e-05,0.3544952102289387,0.296455934323079,0.029998971518738,1.0,0.3893901712940543,0.3568681528760786,0.201767165340823,0.948196082368361,0.0,0.5848408095736921,0.0,0.0,0.5771931332489633,0.0250125535704988,0.0,0.184745215781872,0.0222338363809502,0.012091962873991,0.0028658254865858,0.7852078915901082,0.0,Cc1ccc(Cc2ccc(C)cc2)cc1,2,2.062455891,Cc1ccc(Cc2ccc(C)cc2)cc1
8467,0.5732449422429917,0.7268444896168247,0.0250677962746689,0.2714243767811551,0.3569589889387621,0.0244962839219488,0.0078105300697162,0.017874965327617,0.3473554922497364,0.3961451674590908,0.0379892600421372,1.0,0.5636621810776156,0.3602268677385286,0.1280938887091161,0.9645707936791192,0.0059250464290919,0.580570419778383,0.0227438443993462,0.0,0.8556553292118779,0.0094099417609976,0.017090423325788,0.1038034652613759,0.0190096627068851,0.0181379443109865,0.0348385510357154,0.4879529488667705,0.098403800522871,NCC1CCC(C(=O)O)CC1,3,1.196445028,NCC1CCC(C(=O)O)CC1
8600,0.4422699844417936,0.7078273542760171,0.0104119242265286,0.2999535954384218,0.4056930975257479,0.0235816948864559,0.0084875784723134,0.0127756549743119,0.3417701509488316,0.3896016804135597,0.0861037541776324,1.0,0.4594845966091582,0.3595032368041816,0.1169609309652168,0.961084287078146,0.0,0.4098471227585204,0.0094466694204486,0.0280895348853616,0.8565177049727223,0.0,0.0121542188789652,0.0334814908982171,,0.0,0.0348392838631095,0.4879543248907669,0.0,C=CCCCCCCCCC(=O)OCC,3,1.451956232,C=CCCCCCCCCC(=O)OCC
6692,0.5751433410458049,0.7665405170084937,0.023302123953364,0.2853248678715808,0.4737855418977804,0.0237243870493498,0.0115650547584584,0.012354815148796,0.3411460984239041,0.376073401728364,0.0875879453628142,1.0,0.5594667701774099,0.356741202149326,0.1810598017192209,0.9476520096859286,0.0,0.5582757438794053,0.0211418616763348,0.024338748829441,0.8558759950121602,0.0125465890146634,0.0246167327209014,0.1041701534755689,0.1900634588049392,0.0039269801364354,0.0348152403836438,0.4879687195434582,0.1178700971992882,CC(C)c1cc(C(C)C)c(N=C=O)c(C(C)C)c1N=C=O,2,2.017444512,CC(C)c1cc(C(C)C)c(N=C=O)c(C(C)C)c1N=C=O
1647,0.4399151857220547,0.5089223958488065,0.00365407074566,0.1180131206006206,0.2904098105702824,0.011719501361781,0.1356450236929695,0.0183723208576973,0.3417796447179855,0.3192031165682621,0.0103079165089854,1.0,0.5437873760247645,0.3604081610654711,0.1373701087387888,0.8493928770130136,0.0,0.3745359878673248,0.0124027944900414,0.0251673370741379,0.8533586661794963,0.0,0.012743116705255,,,0.0,0.174501691407635,0.4882404081318674,0.0,C=COCCSCC,2,1.429358326,C=COCCSCC
5991,0.4422709624874053,0.7108163408222076,0.0104119242265286,0.3424891482807903,0.3844529076357977,0.0235816948864559,0.0111549155418113,0.0127756549743119,0.3473638849192782,0.3921507217174431,0.0103079165089854,1.0,0.5147413736943673,0.3570792328201461,0.2052037145805222,0.9492275233084868,0.0,0.4145522241173943,0.0094466694204486,0.0302896683678868,0.8565176276666848,0.0063445084526332,0.0120779247665155,0.0713359262843766,0.0029014175528941,0.0069812980203296,0.0348392916885843,0.4879543357815711,0.0,CC(=O)OCC=Cc1ccccc1,2,1.727528934,CC(=O)OCC=Cc1ccccc1
10581,0.5884524842354109,0.752222186482033,0.0096557730754765,0.2939228695778002,0.4555417731942621,0.0,0.0661499766854294,0.0052897273356843,0.3544867541275765,0.3591749566890907,9.134120781371808e-05,1.0,0.6678908812865513,0.3572631843119087,0.3536615927777922,0.9501310850486958,0.0,0.591682915070636,0.0087606185233742,0.0463115495032625,0.7173164800778388,0.0232857970840848,0.0368912881128266,0.1410396445894293,0.0779874486819142,0.0115157840980762,0.2040281580867551,0.5302988345321822,0.1328029283516337,Cl/C(=N\Nc1c(Cl)cc(Cl)cc1Cl)c1ccccc1,2,2.668,ClC(=NNc1c(Cl)cc(Cl)cc1Cl)c1ccccc1
5791,0.5742373865678345,0.7110562161547189,0.0812525980324234,0.287287889907074,0.5438389376871661,0.1455012205256291,0.3192990852452522,0.1445799679002443,0.3524210604876221,0.6262364018700807,0.0769853716215402,1.0,0.6963152055708606,0.3271086104245501,0.1615901997357401,0.5150278545901309,0.0533025560291087,0.4959226716662279,0.073719940374634,0.1717903167317382,0.8539826496445808,0.0,0.1116977224862857,0.0938270004846167,0.0149846337219645,0.0,0.0348749091793153,0.4882063449499899,0.0865224276462649,CC(CN(CCN(CC(C)OB(O)O)CC(C)OB(O)O)CC(C)OB(O)O)OB(O)O,2,1.977113022,CC(CN(CCN(CC(C)OB(O)O)CC(C)OB(O)O)CC(C)OB(O)O)OB(O)O
4627,0.5732451081668357,0.5145823116389243,0.0103010748431283,0.2978430613963321,0.4572642522021736,0.0,0.0074630277907541,0.006678571760182,0.3524254231372968,0.2021835197204523,0.1713740715548604,1.0,0.3922681923547724,0.3608920122850602,0.0870172984064568,0.9678776119083324,0.0,0.7254686040530411,0.0093460965140712,0.0,0.4279870011988763,0.0,0.0056720851803999,,,0.0,0.0174247211158639,0.5357765507343807,0.0533832356410875,CCCCCCCCCCCCCCCCCCCN,2,1.908552417,CCCCCCCCCCCCCCCCCCCN
13123,0.4427123423587444,0.9379387685045716,0.0275817019339258,0.2565382089462132,0.5188533910355796,0.0590255832975868,0.0106591873837267,0.0313349303317389,0.3417349423375418,0.4142451473282454,0.0689135341319223,1.0,0.5218327143396431,0.3579694319428937,0.181493625035176,0.9535355898552396,0.0119837555257806,0.4093092272673201,0.0250246942404051,0.0487619570549006,0.8569403151528365,0.1628975796305839,0.0303519964609692,0.1554743636468221,0.1572621230959025,0.1754112232870764,0.034864699194435,0.4878610657834482,0.0,C=C/C=C/CC1=C(C)C(OC(=O)C2C(/C=C(\C)C(=O)OC)C2(C)C)CC1=O,1,3.27,C=CC=CCC1=C(C)C(OC(=O)C2C(C=C(C)C(=O)OC)C2(C)C)CC1=O
6718,0.4394280766660245,0.7456592042636319,0.008008867950672,0.2758105334077386,0.4032480799119986,0.0126340903972739,0.0112662583529781,0.0052246875684245,0.354496060010145,0.3314648988897888,0.0664126991678798,1.0,0.4485690670044325,0.3569889987076309,0.1601194043178029,0.948747127878806,0.0,0.600447838688573,0.0072663924857671,0.0,0.7122064750185669,0.020597102299143,0.0058947510476829,0.1675973687625029,0.0479013483916122,0.0274503277877142,0.0347353976423794,0.4883122005423216,0.0,Cc1ccc(O)c(C2CCCCC2)c1,2,2.007333049,Cc1ccc(O)c(C2CCCCC2)c1
8528,0.5763388881991365,0.7608500783735282,0.0306102654446841,0.2920563145816622,0.5266769048641583,0.0354438884111308,0.0660247361118094,0.0400564023026022,0.3488883655615092,0.398224530999791,0.0284588517551007,1.0,0.6655515909453582,0.3571676981000213,0.2295238000748358,0.9498201339716132,0.0,0.4099462780040037,0.0277724897182162,0.1109120065410784,0.8565816218790984,0.0524868206684892,0.0521217481518059,0.2469626361881678,0.086653199360915,0.0262158542460941,0.204001788409889,0.4879127124999708,0.1894345097266863,CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CCl)n2C)c1ccccn1,2,2.542301382,CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CCl)n2C)c1ccccn1
4582,0.5911795844872485,0.7126578511059293,0.0129337476988855,0.3287616946642305,0.3717943699004465,0.0,0.0111402019902935,0.0122503963316724,0.3418098402655197,0.2965004313469414,0.0199652727488814,1.0,0.5924837651085177,0.3570630949840712,0.1819833419318994,0.9491540900890472,0.0,0.5625081955264254,0.0117347030405344,0.0308318529378149,0.8586002465095771,0.0125062767852494,0.0186282800185159,0.0851659693582735,0.0048356959214902,0.0060459814369954,0.0349000449859366,0.4858769921499214,0.2034730097193823,Cc1ccc(CN(C)N=O)cc1,1,2.61333432,Cc1ccc(CN(C)N=O)cc1
5692,0.5732475511321804,0.7547872878581744,0.0250677962746689,0.2948758933226337,0.3733685144171804,0.0244962839219488,0.0660677179891757,0.0112589689847476,0.3473227131421586,0.4289980772833349,9.134120781371808e-05,1.0,0.7845400582242179,0.3572358605253559,0.323396826545524,0.949729212002604,0.0059250464290919,0.5877413277756758,0.0227438443993462,0.0219728006738215,0.8556588382144944,0.0174717961865183,0.028808479019091,0.0732731466857112,0.0790736641433735,0.0045344860777466,0.2040105720365483,0.4879529412975889,0.0912417676079604,Nc1cc(Cl)cc(C(=O)O)c1Cl,2,1.708621201,Nc1cc(Cl)cc(C(=O)O)c1Cl
1305,0.441578798624044,0.7616133719860505,0.0250282072091688,0.2680403758931708,0.5370806165796097,0.07045970033358,0.0115216399607379,0.0393027619211209,0.3491170232196392,0.4117510519145888,0.0567452202392478,1.0,0.5440043214882402,0.3569777321700979,0.2152823150085288,0.9486233547894268,0.0058740282821991,0.3762279941760628,0.0227079255042114,0.1033059148562099,0.8557512577776445,0.0837707657380228,0.0395400001644096,0.2951151727251832,0.3265993150842813,0.0330137711577261,0.0348219390977948,0.4879930721589385,0.0,COc1cc2c(cc1OC)C1C(=O)c3ccc4c(c3OC1CO2)CC(C(C)C)O4,2,2.200236363,COc1cc2c(cc1OC)C1C(=O)c3ccc4c(c3OC1CO2)CC(C(C)C)O4
1955,0.4414524195568132,0.7460642910427958,0.0104119242265286,0.2812466009651078,0.4728748983915091,0.0235816948864559,0.066025448465471,0.0120408643528215,0.3472743780337063,0.4086202761655967,0.0963203294788042,1.0,0.5085163719082715,0.3569711399096695,0.159068473523031,0.9486672826761028,0.0052035572827264,0.3906187170713547,0.0094466694204486,0.0,0.85565767352619,0.0111366982474116,0.0179766001644581,0.2080544882645437,0.0785371635504044,0.0052359735152472,0.2040017868125612,0.4880090338522262,0.0,CCCC(C)c1ccc(OCC(=O)Cl)c(C(C)CCC)c1,2,1.98742185,CCCC(C)c1ccc(OCC(=O)Cl)c(C(C)CCC)c1
6026,0.4428040294269657,0.708238109326996,0.0354401314356974,0.304716941013158,0.530498819377098,0.094041395220036,0.006623705673986,0.0789191196567202,0.3488704354452251,0.3949432509434632,0.0963203294788042,1.0,0.5176814474724091,0.3614202949014764,0.1231073894753553,0.9702854271872436,0.0,0.4124948520938287,0.03215459492466,0.1139860771365752,0.8569567951435763,0.0,0.0513384525024042,0.0803608259800106,0.0029014175528941,0.0,0.0348737270979236,0.4878635257624831,0.0,CCCCOCCOCCOC(=O)CCCCC(=O)OCCOCCOCCCC,3,1.808755969,CCCCOCCOCCOC(=O)CCCCC(=O)OCCOCCOCCCC
10738,0.1455030818533238,0.7427241287482117,0.0,0.3300630731283407,0.3605433610111396,0.0,0.0124607332466865,6.257541731269304e-05,0.354820885436922,0.3219470286607148,0.0103079165089854,1.0,0.3890450778570472,0.3558989464152067,0.2301543206376923,0.943455687667415,0.0,0.5596251634477505,0.0,0.0,0.5954945818588268,0.0248015434555316,0.0,0.1370634694369293,0.0239506741958061,0.0112819549522427,0.0030818761674174,0.7836562949210317,0.0,Cc1ccc2ccccc2c1,2,1.940715046,Cc1ccc2ccccc2c1
6622,0.4422911717154931,0.9363659832325087,0.0184207921772006,0.2688352677547639,0.4918760421157353,0.0362157852837298,0.0116555728719214,0.0169209874592957,0.3472981300448544,0.4413358001634106,0.0659451517615588,1.0,0.5008067683969022,0.3568254222316398,0.2025929041987458,0.9479800189760555,0.0114845687697843,0.3957904027345712,0.0167130619062157,0.0258894014028364,0.8556946140935517,0.0307327410983342,0.0178408931259766,0.2686573812690244,0.0678358146596844,0.0231991400102245,0.0348409368503406,0.4879369328919863,0.0,CC(C)(Oc1ccc(C2CCCc3ccccc32)cc1)C(=O)O,2,2.5376694090000003,CC(C)(Oc1ccc(C2CCCc3ccccc32)cc1)C(=O)O
66,0.5752367533501765,0.7353937688125695,0.0244541657594172,0.2895641609655923,0.4129110344301919,0.0237243870493498,0.0660641234837526,0.0545939249089113,0.3489163096977694,0.4225568839487256,0.0090066018551187,1.0,0.770414700794418,0.3623718456996082,0.2261060935849609,0.9753713939957408,0.011983441536997,0.5517598354605233,0.022187101524757,0.1358979802848098,0.8558334624897129,0.0154168328399009,0.0436548700350448,0.0634226207717183,0.0239506741958061,0.0040557676451471,0.2040105727577666,0.4879713039683195,0.2572816245737258,O=C1N=CC(N(CCCl)CCCl)C(=O)N1,0,4.851346215,O=C1N=CC(N(CCCl)CCCl)C(=O)N1
4971,0.4408152452574676,0.705186122956686,0.00730814149132,0.2990805885549279,0.333360858629716,0.023439002723562,0.0087280468112141,0.0207954452883005,0.3524253448238725,0.3284546159584242,0.0385383564146769,1.0,0.4827784193909291,0.3592574145203041,0.1098317937321032,0.9598492755150924,0.0,0.5086082548525859,0.0066306280418814,0.0622072743309023,0.8539664459278058,0.0,0.0123837962888755,0.0233287394257254,,0.0,0.0347880552425857,0.4881818375186818,0.0,CCC/C=C/C(OC)OC,2,1.928558501,CCCC=CC(OC)OC
879,0.1159376147968391,0.4913623220961189,0.0,0.2707118820222605,0.1572283478293697,0.0,0.1355727798484552,0.0058780490671669,0.352017521867157,0.1792649433739194,0.0197823962175663,1.0,0.4632243813706226,0.3625080706980969,0.1099657380215361,0.8507849802065631,0.0,0.7576452992943986,0.0139365313122968,0.0,0.2997398076601386,0.0,0.0055000528951301,,,0.0,0.1744982598323367,0.7942073214881991,0.0,CCCS,2,1.636237077,CCCS
11852,0.5740463116808419,0.9598476629596028,0.0246085631148676,0.2308256219199786,0.5684557254986643,0.0487071835181099,0.0115868626735403,0.0593612775910597,0.3524440407215332,0.3890690169238613,0.1497211552648689,1.0,0.5124084728305831,0.356861527793827,0.1620872212080326,0.9481189886004197,0.0111190446813847,0.3921132380756531,0.0223271852157827,0.1837736286664053,0.853859398468815,0.1450356857050422,0.0327860600233495,0.3252107215179483,0.1302517623369239,0.0853677233558068,0.0347770477322196,0.4881779081845619,0.0418911190445578,COC12CCC3(CC1C(C)(O)C(C)(C)C)C1Cc4ccc(O)c5c4C3(CCN1CC1CC1)C2O5,2,2.6699209390000003,COC12CCC3(CC1C(C)(O)C(C)(C)C)C1Cc4ccc(O)c5c4C3(CCN1CC1CC1)C2O5
4041,0.5736090880260163,0.7398512101338431,0.0224826302975118,0.2830922011592067,0.4257784147679178,0.047020697610018,0.0106905566588262,0.0328745314166223,0.349140217120711,0.4606139951921253,0.0090982735100735,1.0,0.6278189788561824,0.3574501556678077,0.2035089470702378,0.9509627164658576,0.006048062309157,0.3787459541520345,0.0203983405470447,0.0,0.8565914830960821,0.0228668157037336,0.0321918849610427,0.1061390472384562,0.0290743092878209,0.0161611055252812,0.0348440295600663,0.4879285211119484,0.0776636123827158,COc1ccccc1OCC1CNC(=O)O1,2,1.766685305,COc1ccccc1OCC1CNC(=O)O1
5260,0.5741380490292272,0.7042539765037189,0.0049367564678635,0.3202879598229584,0.2469459154093756,0.011719501361781,0.0035935013128044,0.0322390834810875,0.3548462814361303,0.2788020124938578,9.134120781371808e-05,1.0,0.5734579813760039,0.3639968757434603,0.107887967298992,0.9830969234465888,0.0,0.5111024775138461,0.0044790862233077,0.0286317194552897,0.8532402638624963,0.0,0.0133036710065397,,,0.0140495912501776,0.034752560067055,0.4882404509012736,0.2141180775881929,CN1CCOC1,1,2.324,CN1CCOC1
2113,0.9956564243359168,0.7516210257701551,0.0049367564678635,0.2854718179858397,0.5099865158381891,0.0225818538579053,0.0116471404491355,0.0138657597339222,0.3526820610231023,0.3484098595377437,0.0184810815636996,1.0,0.5419822689631799,0.3568926943427274,0.2336393805504844,0.948313361489863,0.0,0.3750938365204856,0.0044790862233077,0.0535126528546587,0.9951926711616498,0.0411953956780074,0.0198281740053058,0.3704602741123936,0.1014178258656448,0.0252880485976612,0.0608287828259881,0.4132595838601159,0.0575708493094821,COc1ccc2c(c1)CCN(c1ccccc1)C2c1ccc(F)cc1,2,2.522973411,COc1ccc2c(c1)CCN(c1ccccc1)C2c1ccc(F)cc1
1483,0.5882359851063008,0.7534359776428928,0.0160810784061442,0.1184361439430549,0.528561571069324,0.0237243870493498,0.1356455288022537,0.0178210083041997,0.3489249381299209,0.4018542810494328,0.0167895317709175,1.0,0.5974949482253379,0.3574504482457593,0.254844820686827,0.8493226166683655,0.0058740282821991,0.5283610680831601,0.0236777356728506,0.0214165510182173,0.8558387303951226,0.0618578578243381,0.0338774216340843,0.300629327722428,0.0745438824263015,0.0368001185014121,0.1745017018226257,0.4879708987326783,0.1016918955633783,O=C1C(CCSc2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1,1,2.936169566,O=C1C(CCSc2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1
12890,0.4418739300134702,0.7758174998795037,0.030930936875235,0.2723649236322364,0.5047524204087144,0.0587210944047986,0.0123316269533007,0.0187703694656722,0.3491133491072408,0.4646721267454577,0.0181052058123334,1.0,0.5686047385017109,0.3561271132603766,0.2853535994920229,0.944236966190888,0.006243389911178,0.3732480554110173,0.028063432768808,0.0265388823119662,0.8560229782062985,0.0894786396122971,0.0390986509096044,0.2363543047931795,0.3099772068977058,0.036182617442028,0.0348343993977015,0.4879680186360836,0.0,COc1cc2c(c3oc4cccc(O)c4c(=O)c13)[C@@H]1C=CO[C@@H]1O2,1,3.431749632,COc1cc2c(c3oc4cccc(O)c4c(=O)c13)C1C=COC1O2
10289,0.442291082468784,0.7078997724998348,0.0184207921772006,0.2889372726649608,0.4386245335769668,0.0362157852837298,0.0071546759667444,0.0241081754330358,0.3490986406683214,0.3903538025907205,0.1242762211982258,1.0,0.4669148854654289,0.3609894268510577,0.1070075998095088,0.9683385485715096,0.0060587090966886,0.4135640211707172,0.0167130619062157,0.0280895348853616,0.8565182701437485,0.0,0.0179459615485647,0.0539049310804619,0.0048356959214902,0.0,0.0348409746519743,0.4879416850590782,0.0,CCCCCCCCCCCC(=O)OCC(C)O,3,0.873219772,CCCCCCCCCCCC(=O)OCC(C)O
2494,0.4422714786371657,0.7069592663910883,0.0104119242265286,0.3819979509526088,0.2911396765264202,0.0235816948864559,0.0092542039935772,0.0060968568336358,0.3417588539050449,0.3959238763116858,0.0103079165089854,1.0,0.5477532620785761,0.3587427294502236,0.1784766648146679,0.9573231313683078,0.0,0.4383161141266682,0.0094466694204486,0.0302896683678868,0.8565463199463393,0.0,0.0119888870315149,0.0134256379738498,,0.0,0.0348392870006018,0.4879544090512987,0.0,C=C/C=C/OC(C)=O,2,2.198,C=CC=COC(C)=O
2530,0.5749665525705348,0.9389191846065758,0.0366673924662008,0.256900766889238,0.6077687374767204,0.0480779788084048,0.0122526842858992,0.0526793333638589,0.3489249390289378,0.3829209382359949,0.0083561779174827,1.0,0.5637091123899822,0.3567999769656705,0.2462664802869382,0.9478892303311108,0.0290556354694891,0.4904934738245356,0.0332680806738384,0.1614827891356397,0.8558707399519925,0.14931825859445,0.0451803052765852,0.7095606551916593,0.4126901670679685,0.1072135647278313,0.0348209988727566,0.4879716182367963,0.0915970309573942,COCCN1C(=O)C2C3C=C(C(O)(c4ccccc4)c4ccccn4)C(/C3=C(/c3ccccc3)c3ccccn3)C2C1=O,0,4.801,COCCN1C(=O)C2C3C=C(C(O)(c4ccccc4)c4ccccn4)C(C3=C(c3ccccc3)c3ccccn3)C2C1=O
7603,0.5738910249846823,0.7453729565732208,0.1375007422949781,0.255811074760025,0.5978614530257162,0.1713897313488775,0.0074354074867241,0.1788838727515178,0.3524456210965749,0.3905008599680153,0.1811544925983227,1.0,0.6469994595147542,0.3607122263940073,0.1426743570234092,0.9669698562961744,0.128538647248225,0.5178654036408581,0.1247535065821374,0.0814948914008186,0.8547756914508171,0.0883447703317518,0.1172489196899874,0.1697533177148041,0.5048577807666975,0.0407314254281156,0.0348789799341387,0.4881003780588602,0.1313722999422065,NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)OC(O[C@H]3C(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4N)[C@@H](N)C[C@@H](N)[C@@H]3O)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O,3,1.4544669069999998,NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CO)C(O)C(O)C3N)C2O)C(N)C(O)C1O
12540,0.5882353417307999,0.7534068572096442,0.0160810784061442,0.2808540657148722,0.4861104272970131,0.0237243870493498,0.0109116162861198,0.0120055346543455,0.348924938129922,0.4008677113273399,0.0292568759261472,1.0,0.5724422079529328,0.3574504482457586,0.2230701146916422,0.9510910306578734,0.0058740282821991,0.528357745084297,0.0145902552037499,0.0,0.8558378632492069,0.0555133493717048,0.0270342473513206,0.2215510867403375,0.0680315886193951,0.0298188204810824,0.034814964368971,0.4879708987326786,0.1291510045250001,CCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,2,2.74541427,CCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
8095,0.573600163190845,0.7361910252169315,0.0195292860112037,0.2869660784136144,0.4233063256022225,0.0244962839219488,0.0110244499757486,0.017874965327617,0.3468365670274441,0.4034235332849624,0.0292568759261472,1.0,0.553496149241962,0.3571878634828389,0.1784610791621269,0.9497892692775708,0.0117990747112911,0.5808852381770685,0.0177187909699897,0.0535126528546587,0.8556558415248007,0.0094099417609976,0.0179009864884793,0.1267827973017185,0.0450107304231596,0.0060459814369954,0.0348385757569483,0.4879528815710702,0.0783704419453402,C=C(C)CNc1ccc(C(C)C(=O)O)cc1,2,2.600644255,C=C(C)CNc1ccc(C(C)C(=O)O)cc1
1871,0.4413921074013194,0.7152047165664921,0.0067578534808685,0.2289529705428562,0.3558880310832987,0.0118621935246749,0.2091795121711422,0.0064171610508044,0.3418126027846875,0.3610428183384369,9.134120781371808e-05,1.0,0.581879454895872,0.3570779216465695,0.2923979085641715,0.9491230213364908,0.0,0.5423703343427657,0.0061313553995079,0.0,0.854611828264096,0.0063445084526332,0.0114105753843567,0.0874485241411808,0.0072535438822354,0.0069812980203296,0.5908965420431799,0.4880212583732235,0.0,O=CC(Br)=Cc1ccccc1,2,2.163033816,O=CC(Br)=Cc1ccccc1
1726,0.4409756797924027,0.7086044597160188,0.0146162829826401,0.275560642757356,0.3957181191169499,0.0468780054471241,0.0065571274732342,0.047510637851005,0.3524253535704923,0.3172190517571868,0.0565522210191967,1.0,0.50648496565561,0.3613532111685681,0.1033637590284942,0.9699904007752532,0.0,0.4886293954827974,0.0132612560837628,0.1525040835471663,0.8541278474016034,0.0,0.0247960750662049,0.0537025518953995,0.017271424783737,0.0,0.0347994920847591,0.4881175539749496,0.0,COC(C)CC(CC(OC)OC)OC,2,1.702738025,COC(C)CC(CC(OC)OC)OC
9863,0.442271046171331,0.7274053103698925,0.0104119242265286,0.2840113374615853,0.4767758828193935,0.0235816948864559,0.007832125407688,0.0127756549743119,0.3491535054769616,0.3939001057197044,0.1618995918462795,1.0,0.4322466556238266,0.3609208538382061,0.1091939042781173,0.9680168602853176,0.0,0.4105019387591476,0.0094466694204486,0.0,0.8565202239239026,0.0125062767852494,0.0123329393447655,0.0651258871499226,0.0145070877644708,0.0143049456707405,0.0348393172661044,0.4879542206583875,0.0,CCCCCCCCCCCCCCCCOC(=O)C1CC1,3,1.4920489469999998,CCCCCCCCCCCCCCCCOC(=O)C1CC1
5667,0.5732470767851654,0.7427241287482117,0.0103010748431283,0.3302565018753681,0.3605433610111396,0.0,0.0123722982481664,6.257541731269304e-05,0.354820885436922,0.331403943712795,9.134120781371808e-05,1.0,0.4810624671674383,0.3559604784781256,0.2369719322962141,0.9437727675476713,0.0,0.5681898245758814,0.0093460965140712,0.024880933399369,0.5955103788969169,0.0248015434555316,0.0058764119941893,0.1370634694369293,0.0239506741958061,0.0112819549522427,0.0174252511236659,0.5357765490302968,0.1005568583150226,Nc1ccc2ccccc2c1,2,2.294375245,Nc1ccc2ccccc2c1
3462,0.5752852142423748,0.7269296349968054,0.0061758942180169,0.2699336551541298,0.2764992474443263,0.0,0.1358644188829978,0.0302065361047083,0.3491343862352608,0.3311572513083332,9.134120781371808e-05,1.0,0.6773267710175536,0.3637129705300137,0.2182949501486689,0.8453301934454308,0.0,0.5032261698869736,0.0171297210897792,0.0580192208525609,0.7155370076102784,0.0103605389184842,0.0190998994520935,0.0129087470659252,,0.0197685082955787,0.1745121531096026,0.535356964726967,0.3586367782219259,CN1CC=NC1=S,2,1.705380895,CN1CC=NC1=S
12561,0.4421744168573123,0.937640514782228,0.0140659949721886,0.0285476924900902,0.4680430763882931,0.0336788742236962,0.1359080587342317,0.0134201716986649,0.3504132824547758,0.4904429307812796,0.1167534800811477,0.8436292195285681,0.5402147556216444,0.3607711898542424,0.1189914026365727,0.8695538493238927,0.006896935284726,0.5492330829150678,0.0162856270541118,0.0491758707299287,0.8545987425071639,0.0,0.032010401870331,0.081180010632496,0.0024178479607451,0.0,0.2040208311631531,0.4881259928893916,0.0,CCCCC(CC)COP(=O)(Cl)OCC(CC)CCCC,2,2.055470074,CCCCC(CC)COP(=O)(Cl)OCC(CC)CCCC
2497,0.5744853264632412,0.7441940306040763,0.1315940537223618,0.2712329068427516,0.6992019047677767,0.2126633304667853,0.0084627924685563,0.1457652305308544,0.3488809590161048,0.4578339342637389,0.3221725802298104,1.0,0.5945217668927784,0.3609193784031483,0.1496299238601703,0.96794169523245,0.1959313416360681,0.4247837198218728,0.1193944074280274,0.0,0.8590713169330363,0.0,0.1500851716337142,,0.0,0.0,0.0349871419303629,0.4878634962571198,0.096359534034794,CC1OC(=O)C(C(C)C)NC(=O)C(C(C)C)OC(=O)C(C(C)C)NC(=O)C(C)OC(=O)C(C(C)C)NC(=O)C(C(C)C)OC(=O)C(C(C)C)NC(=O)C(C)OC(=O)C(C(C)C)NC(=O)C(C(C)C)OC(=O)C(C(C)C)NC1=O,0,5.444,CC1OC(=O)C(C(C)C)NC(=O)C(C(C)C)OC(=O)C(C(C)C)NC(=O)C(C)OC(=O)C(C(C)C)NC(=O)C(C(C)C)OC(=O)C(C(C)C)NC(=O)C(C)OC(=O)C(C(C)C)NC(=O)C(C(C)C)OC(=O)C(C(C)C)NC1=O
6117,0.4422623151221889,0.7285437001694645,0.0104119242265286,0.2880995430683548,0.3994426078283108,0.0235816948864559,0.010447778805768,0.013284044807376,0.3417722770543324,0.4762231756482545,0.0489479309358998,1.0,0.4861511203933007,0.3577673318336263,0.1514307683149456,0.9525931989803634,0.0,0.4117504307192065,0.0094466694204486,0.0280895348853616,0.8552744633549377,0.0094099417609976,0.0121116254590461,0.1104359434475006,0.0190096627068851,0.0090689721554932,0.0348391706207205,0.487954389258494,0.0,CC(C)C1=CCC(CCOC=O)=CC1,2,1.735989836,CC(C)C1=CCC(CCOC=O)=CC1
8948,0.4414703877446748,0.9361557839700756,0.0264296601278726,0.2690388933317964,0.4236513062606672,0.0488498756810038,0.0109841995901313,0.0352526102758643,0.3490567117646483,0.3609768602704494,0.0287893285198262,1.0,0.5477532620785761,0.3572189308238888,0.1784766648146679,0.9498444577093044,0.0055595223406923,0.3827274316966051,0.0239794543919828,0.024338748829441,0.8556612116876775,0.0094099417609976,0.0237178518598933,0.0993862624508105,0.0190096627068851,0.0060459814369954,0.0348109783688134,0.4880006618406213,0.0,CC(C)(O)C(=O)c1ccc(OCCO)cc1,2,1.845865612,CC(C)(O)C(=O)c1ccc(OCCO)cc1
9805,0.9965227816383908,0.936150285060274,0.0183099427938003,0.2753781821158833,0.4005452288966372,0.045221147885647,0.0111604753910299,0.0052246875684245,0.3524293473295389,0.4646242743083041,0.0284285134501626,1.0,0.7068780773490667,0.3570452273570731,0.2079749384871814,0.9490940511567136,0.0177114158212858,0.6220469447150974,0.0166124889998383,0.024880933399369,0.9966160761812368,0.0124260028731327,0.0283647405581224,0.0934203933990183,0.0426752498792811,0.0052359735152472,0.060876298766506,0.4131886226947621,0.0787719292664742,CC(O)c1cc(N)cc(C(F)(F)F)c1,2,2.367650237,CC(O)c1cc(N)cc(C(F)(F)F)c1
10024,0.574714748994084,0.7581351018179419,0.021120766444308,0.1180161330655269,0.4008142565831394,0.0252681807945478,0.1356450807457494,0.021240502697183,0.3524351896958533,0.3598524842502214,0.0387623546181199,1.0,0.6323449993771432,0.3578690984722861,0.1799533282608633,0.8493907530279677,0.0,0.5364058109147479,0.0282502110235088,0.0766157712221117,0.7153235523806569,0.0166750357136659,0.0247232533685808,0.0859160514312101,0.0575264994862477,0.0035123978125444,0.174501694272308,0.4882608467262844,0.0892705694138993,CCSCc1cnc(C)c(O)c1CO,2,1.7526535769999998,CCSCc1cnc(C)c(O)c1CO
10691,0.4426084165034245,0.7306850572011638,0.0208238484530572,0.2885141876961494,0.4721377381720362,0.0471633897729119,0.0111461003548828,0.0249803446982472,0.3488886429279196,0.4237011017700842,0.0193148488112453,1.0,0.5398991638055478,0.3572669273497178,0.2311982718491168,0.9501163630677586,0.0179088019548725,0.4172217723771556,0.0188933388408972,0.0,0.8568599333243018,0.0103605389184842,0.0249842966287305,0.1721582709186927,0.0463244140048003,0.0139625960406593,0.0348579595290447,0.4878631499078734,0.0,CC(COC(=O)c1ccccc1)OC(=O)c1ccccc1,2,1.903320706,CC(COC(=O)c1ccccc1)OC(=O)c1ccccc1
10891,0.4440093847160133,0.941408198203044,0.0565648567865555,0.0320192092362141,0.5008610567224084,0.0879054043378725,0.1359579925861069,0.0379784305836407,0.3449566409020301,0.4605486672086011,0.0145387629168595,1.0,0.6904329266680664,0.3566047325620182,0.332812028732439,0.846101255789471,0.0523297214595739,0.53176943439151,0.0573409241931717,0.048677497658882,0.8561112207925261,0.0346721110132975,0.0600168871720762,0.2089013098819788,0.206053380450918,0.0138728115888044,0.1745610755801373,0.4878236837961606,0.0,O=C1c2cccc(S(=O)(=O)O)c2C(=O)c2cccc(S(=O)(=O)O)c21,2,2.193894017,O=C1c2cccc(S(=O)(=O)O)c2C(=O)c2cccc(S(=O)(=O)O)c21
12258,0.5753285243158694,0.7458485979438313,0.0233971377105643,0.3350826077268568,0.3731702919367053,0.011719501361781,0.0109179565187221,0.0126405143000441,0.3473546928516874,0.3555048654785012,0.0103079165089854,1.0,0.5924837651085177,0.3572448436822478,0.1819833419318994,0.9500333538230572,0.0,0.380480991931972,0.0212280670246583,0.0,0.8536005358130752,0.0094099417609976,0.0178848669102728,0.0845762194576071,0.0345428495674741,0.0060459814369954,0.0347526265851145,0.4882403020434127,0.1782087028819028,CCOc1ccccc1C(=N)N,1,2.61333432,CCOc1ccccc1C(=N)N
2803,0.9969802460377666,0.935292146244259,0.0235911241315148,0.272868387247272,0.5246422141171437,0.1004753112249831,0.0109408968280902,0.0512183060636272,0.3490700573531179,0.4956389606431415,0.055657370258696,1.0,0.7297467236109388,0.3572414288574416,0.2021825144852767,0.9499293433870538,0.0369470656656597,0.3904976961933871,0.0214040696108187,0.0550633054280542,0.997077823251508,0.0182573660289723,0.0662740033745792,0.1816920111837019,0.0562755487149115,0.020943894060989,0.0609033848253144,0.4130334295664064,0.0902049746229795,O=C(NCC1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F,2,2.488318091,O=C(NCC1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F
9,0.5890663902199627,0.4710115853319995,0.0150636394227914,0.4762048424144267,0.0971598494714073,0.0,8.552496498959172e-05,0.0071869615932461,0.3489240652223701,0.1611931648799698,9.134120781371808e-05,1.0,0.4771253656527126,0.3672575911729187,0.0423347091038972,0.9993967113549586,0.0,0.7066759016528075,0.0136671395987859,0.0,0.5706156127773687,0.0,0.0110001057902603,,,0.0,0.0183549556383725,0.5299638072344275,0.6901885530063542,CNN,0,3.151563131,CNN
9463,0.5769279164323826,0.9435561503191082,0.0634929432490745,0.0302673361831421,0.4869799204991241,0.0777261382619868,0.1359832693809075,0.0699807597108955,0.3454291236190338,0.4608687945689375,9.134120781371808e-05,1.0,0.8104112359701868,0.3601651801465672,0.2153827528082844,0.8460832676777575,0.0260596403823341,0.3930508649484742,0.0636267308417592,0.0308318529378149,0.8554643667072108,0.0126890169052664,0.0887709985757123,0.0262374284873656,0.0345428495674741,0.0031415841091483,0.1745647425708517,0.4878886757834283,0.275069941757442,COc1cc(OC)nc(/N=C(\O)NS(=O)(=O)N(C)S(C)(=O)=O)n1,3,1.692413289,COc1cc(OC)nc(N=C(O)NS(=O)(=O)N(C)S(C)(=O)=O)n1
11992,0.5959601408974422,0.7456432854679821,0.0121578020150834,0.2768744567300873,0.4473978998915533,0.0,0.0660692099756888,0.0149877504587259,0.352635697106672,0.3446691073252234,0.0476466162820331,1.0,0.6258663940087307,0.3572067311473796,0.2294564924585163,0.9495858247085206,0.0,0.4999319350187039,0.0110306926958926,0.0984667222057692,0.7337475892017109,0.020597102299143,0.0322905545306838,0.1546416918871448,0.0456588129002588,0.0098245508029281,0.2040105765988261,0.5276060366370815,0.2149156009732913,CCCC(Cn1cncn1)c1ccc(Cl)cc1Cl,2,2.176917263,CCCC(Cn1cncn1)c1ccc(Cl)cc1Cl
2829,0.4413914840628874,0.5195603901276754,0.0067578534808685,0.4174281256163347,0.2013510263114029,0.0118621935246749,0.0086762015689411,0.0064171610508044,0.3417803128016327,0.3383784102787984,0.0103079165089854,1.0,0.5152304521268286,0.359269447553291,0.1556474179047399,0.9598607111295466,0.0,0.5395477900539921,0.0061313553995079,0.0,0.8546098778954991,0.0,0.0055860703502872,,,0.0,0.0348049376648469,0.4880213028152175,0.0,CC=CC=O,1,2.531795036,CC=CC=O
457,0.9965228624224473,0.9361508087448116,0.0113541439854312,0.2289922447474745,0.404089224455716,0.032587057488373,0.2091795085064208,0.0101390340728975,0.3532138127829599,0.5007952752090536,0.009205005846731,1.0,0.7859416198997943,0.3573636489197945,0.3426610577559065,0.9504428347833944,0.0119117249191058,0.5694085584618458,0.0103015391246565,0.0195670613903706,0.996616265156708,0.0450245389521894,0.0363721212695271,0.0832281087273516,0.0406773778846502,0.0153025948741964,0.5908965424732487,0.4131886735956892,0.1832604949270201,FC(F)(F)c1nc2ccc(Br)cc2[nH]1,0,3.733102234,FC(F)(F)c1nc2ccc(Br)cc2[nH]1
10839,0.5751783914597948,0.7724801571186893,0.0122528157722836,0.3190309134766015,0.4311465930923073,0.0,0.0123578558113373,0.0046793881286322,0.3526839068993257,0.3608141803033893,0.0199652727488814,1.0,0.5014019070201389,0.3560833284723534,0.2211931502500195,0.9443707941912012,0.0,0.4435687670503161,0.0111168980442161,0.1489079490387651,0.7172657407943489,0.0642953057021609,0.013322256592029,0.2076410313016901,0.0768312661215753,0.0296333374096212,0.017612327532437,0.5353121925556051,0.156729214280146,CCn1c2ccccc2c2cc(N)ccc21,1,2.953582111,CCn1c2ccccc2c2cc(N)ccc21
7383,0.5771389391635091,0.7124726593380235,0.0188364773649517,0.0879863037089176,0.3997073940950351,0.0,0.2869670400852011,0.0303017424397036,0.3250770523542592,,0.0157893476473916,1.0,0.6533954572962782,0.3571058650933518,0.3238077156195656,0.7514516423612475,0.0,,0.017090210305131,0.0,0.7232322073058013,0.0103605389184842,0.0243088467955427,0.1017606829483459,0.0048356959214902,0.0060459814369954,0.5826904069115656,0.5348321560764058,0.1530880740852181,N#C[Se]Cc1ccc(C[Se]C#N)cc1,2,2.497078998,N#C[Se]Cc1ccc(C[Se]C#N)cc1
5573,0.442692228731818,0.7082508541571764,0.0281319899443773,0.3212659767182937,0.4382051576053936,0.0706023924964739,0.0083393657253073,0.0522039270940157,0.3415545392961226,0.4161016089358556,9.134120781371808e-05,1.0,0.5686047385017109,0.3596637003532921,0.1668918168108578,0.9617328371036604,0.0118500928581839,0.4162429370215855,0.0255239668827786,0.053162224019951,0.8568914565413724,0.0,0.0377762015498755,0.0463479780937688,0.0013188261604064,0.0,0.0348648892655985,0.4878635256208955,0.0,C=CC(=O)OCCOCCOCCOC(=O)C=C,2,2.713103958,C=CC(=O)OCCOCCOCCOC(=O)C=C
1680,0.4423037340789344,0.7405829164290099,0.0140659949721886,0.281289583167371,0.5127569083199842,0.0353011962482369,0.011895490826308,0.013284044807376,0.3491380732493352,0.4082551907854754,0.0285147803335563,1.0,0.4966335206644305,0.3566199364613546,0.2254693824906739,0.9469805165048744,0.0,0.3802316985252277,0.0127619834413893,0.0,0.8566360613734186,0.0240001529812373,0.0189724679949284,0.308721219076834,0.0919798303544311,0.0190732608943206,0.0348416225984232,0.487938129025644,0.0,CCC(C(=O)Oc1ccccc1OC)c1ccc(-c2ccccc2)cc1,2,1.995542435,CCC(C(=O)Oc1ccccc1OC)c1ccc(-c2ccccc2)cc1
9462,0.4394280969396842,0.7121304285571438,0.008008867950672,0.283969378929865,0.4100551516406124,0.0126340903972739,0.0109701542893637,0.0052246875684245,0.3529466082694928,0.3308983352327065,0.0678968903530616,1.0,0.4353841900332044,0.3572336540061903,0.1384816469775592,0.9499441373835568,0.0,0.6111860928711259,0.0072663924857671,0.0,0.7121835262484554,0.0125062767852494,0.0058443098584454,0.1181374429694544,0.0079835580652687,0.0060459814369954,0.0347353994558263,0.4883121926528811,0.0,CC(C)CCCCCc1ccc(O)cc1,2,1.982121813,CC(C)CCCCCc1ccc(O)cc1
7638,0.4426657435142767,0.7718916590592252,0.0368415843544013,0.3062665285960423,0.4904100071886808,0.0724315705674597,0.0116580395586615,0.0296425505259228,0.3472216785094173,0.4390337388377747,0.0586969588307506,1.0,0.5609091282992695,0.3566723856101797,0.1992297653745128,0.94715338189446,0.0118500928581839,0.3759078068540799,0.0334261238124315,0.0767670325442437,0.8566092479300828,0.0432942509535289,0.0360908475309492,0.1690426624938544,0.1795681494883697,0.0144611906859514,0.0348636107526298,0.4878636118303849,0.0,COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2,1,2.9590698630000003,COc1c(C)c2c(c(O)c1CC=C(C)CCC(=O)O)C(=O)OC2
10702,0.4422546607589976,0.9402589534725307,0.0147667214315406,0.2428427679501464,0.4860242198575007,0.0244962839219488,0.0116694365904134,0.0112589689847476,0.3472822751291666,0.3994849927008356,0.1050527135947942,1.0,0.460981492267459,0.3567285553552125,0.1594635129772204,0.9475129289868996,0.0112998879552949,0.5739169416484499,0.013397747885275,0.0,0.8556592519922388,0.0433160271801531,0.0113179007420613,0.2156416008826743,0.0692066715822917,0.0241971109243516,0.0348386001288667,0.4879528719442776,0.0,CC(C)c1ccc2c(c1)CCC1C(C)(C(=O)O)CCCC21C,2,2.244764534,CC(C)c1ccc2c(c1)CCC1C(C)(C(=O)O)CCCC21C
9662,0.576977296866547,0.7495981684000008,0.0247669193768681,0.276432346148441,0.4936747584296989,0.0353011962482369,0.0112469322453203,0.0384683852964905,0.325248590875702,0.38284291565719,0.0469045206894423,1.0,0.5820332046506751,0.3570031288816125,0.1921059607905388,0.9488090878133156,0.0,0.3761293322719035,0.0224708607963218,0.1657634960569036,0.8556706919967397,0.0416051847084648,0.0318790674510219,0.256584683076723,0.1111554186966861,0.0196708169931297,0.0348095760620103,0.4880028648931589,0.1085558391335704,COc1cc2c(cc1OC)C1CC(=O)C(CCC#N)CN1CC2,2,2.705070127,COc1cc2c(cc1OC)C1CC(=O)C(CCC#N)CN1CC2
1842,0.5747731946437493,0.9400188778512106,0.0208238484530572,0.2375279399465938,0.5975016492912705,0.0693463774396799,0.0097403319618457,0.0864635832662545,0.3468283177362788,0.4026956007545452,0.199970264523182,1.0,0.4959427179511849,0.3588940270964304,0.130692798186875,0.9581093757517836,0.0,0.4184215955170653,0.0188933388408972,0.1123581395414466,0.8568690004903154,0.1155179795242968,0.0400822276491822,0.4505678819308575,0.1654114540435794,0.1171748230347431,0.0348580427458538,0.4878634921635458,0.0709998148438457,CC(=O)OC1CC2CCC3C(CCC4(C)C3CC(OC(C)=O)C4[N+]3(C)CCCCC3)C2(C)CC1[N+]1(C)CCCCC1,1,3.452708501,CC(=O)OC1CC2CCC3C(CCC4(C)C3CC(OC(C)=O)C4[N+]3(C)CCCCC3)C2(C)CC1[N+]1(C)CCCCC1
2031,0.442648891494513,0.9377067438341522,0.0288327164037292,0.2430064717042867,0.5534309207438436,0.0597974801701858,0.0115528626138973,0.030142456849359,0.3488537646956264,0.4327861461128454,0.0848941111787206,1.0,0.5151470532406842,0.3569447119450516,0.2022729658523847,0.948543278481106,0.0124829422817768,0.4149664199087844,0.0261597313266643,0.0236892679203112,0.8569105649421457,0.0816903254631883,0.0308362742624732,0.4320381015817977,0.162102503665229,0.0805983302396172,0.0348609562041654,0.4878634945007485,0.0,CC12CCC3c4ccc(OC(=O)c5ccccc5)cc4CCC3C1CCC2OC(=O)CO,3,1.762960501,CC12CCC3c4ccc(OC(=O)c5ccccc5)cc4CCC3C1CCC2OC(=O)CO
4618,0.5747671053607715,0.9349760756446676,0.0227755893822126,0.261893570418734,0.3516607483046683,0.0482218681526068,0.0058270577594424,0.0551124731431994,0.3472660735993956,0.4070497995597639,0.0185727532186544,1.0,0.5769554494243009,0.3619552576845558,0.1077870598195624,0.972787281074106,0.0119837555257806,0.5183243877803554,0.0206641403710421,0.0,0.8556539196463784,0.0,0.0239242021023734,0.039234106710961,0.0072535438822354,0.0,0.034840108908476,0.4879409162203123,0.119171204072431,C[N+](C)(C)CC(O)CC(=O)O,3,1.371855725,C[N+](C)(C)CC(O)CC(=O)O
4748,0.5732590218078057,0.746459458432616,0.0311249232961855,0.2980265621207287,0.5623092494484674,0.0471633897729119,0.0660277549580652,0.0122564220680477,0.3472447399883476,0.4689235766963961,0.1429506324291177,1.0,0.547648824332219,0.3572341159354342,0.1727451437944812,0.9498580335680764,0.011973108738249,0.448181712420817,0.0282394353549684,0.0219728006738215,0.8569494597891694,0.0240253841266042,0.0364935475768104,0.259220437112839,0.0950664695424883,0.0112819549522427,0.2040017919989913,0.4878630737181203,0.030401667815522,CCCCCCCCCCCCCCCc1cccc(OC(=O)c2cc(Cl)ccc2OC(N)=O)c1,2,2.302845888,CCCCCCCCCCCCCCCc1cccc(OC(=O)c2cc(Cl)ccc2OC(N)=O)c1
4634,0.5741394513490039,0.7541493732963231,0.0228072606346127,0.3218548553443343,0.4771323139364282,0.0363584774466237,0.011627319072907,0.0242295509611087,0.3472677980571789,0.4024934487434063,0.0192231771562905,1.0,0.576645844823063,0.3568429911023378,0.2427380645289307,0.9480311409124692,0.0059250464290919,0.4743040855008854,0.02069287548715,0.1330220034513558,0.8558281325713296,0.0228489819902946,0.0244856169745476,0.2690803582380411,0.1158873244293071,0.0112819549522427,0.0348431193381893,0.4879126349204591,0.0643977773905058,CN1Cc2ccccc2C(=O)c2cc(CC(=O)O)ccc21,2,2.524907428,CN1Cc2ccccc2C(=O)c2cc(CC(=O)O)ccc21
5774,0.5763643594793615,0.9366278827371448,0.0209109443971575,0.270940119003318,0.4562075701547405,0.0255173866864474,0.0125485069103166,0.0167708685090404,0.3525604917605602,0.3643411893318254,0.0083561779174827,1.0,0.5588815494874508,0.355821994149644,0.2551150574946424,0.9430705780410764,0.0055595223406923,0.5255780688545816,0.0189723604101937,0.048677497658882,0.7275015969141696,0.0108307534027855,0.0178098180104336,0.1186711991007347,0.0036267719411177,0.0139625960406593,0.0347650213207142,0.4876968207863801,0.0614021676781989,ON=CC(O)(C#Cc1ccccc1)c1ccccc1,3,1.4581585119999998,ON=CC(O)(C#Cc1ccccc1)c1ccccc1
9628,0.4396183084675762,0.9363669291028482,0.016017735901344,0.2595588752213092,0.3868606544761012,0.0252681807945478,0.0117442311780425,0.0160488181940844,0.3253832845876169,0.3441055068265168,0.0275796855209143,1.0,0.5147413736943673,0.356435127713445,0.2052037145805222,0.9460546936810064,0.011618231437381,0.5562011917871703,0.0145327849715342,0.0,0.7122470828979202,0.0051802694592421,0.0114827623617553,0.0716843065406138,0.0145070877644708,0.0069812980203296,0.0347452372104346,0.4882589799751444,0.0,C#CC(C)(O)C(O)c1ccccc1,2,2.382720014,C#CC(C)(O)C(O)c1ccccc1
8604,0.5737747547560239,0.9414178965418482,0.0821077218472257,0.0320193088204869,0.600062740805966,0.1131735851324204,0.1359583558279216,0.0483026548858644,0.3449566423935242,0.4623071727489948,0.034971913519203,1.0,0.6945320445742282,0.3565752477466075,0.2791709349452337,0.8461018832157511,0.0637434866846758,0.534085829549904,0.0805157953341354,0.0,0.8561196876030333,0.0683899101931505,0.0857482653015801,0.4380154137857688,0.44466966027132,0.0229417837442977,0.1745610933856918,0.487823683796117,0.062395690995099,Cc1ccc(Nc2ccc(Nc3ccc(C)cc3S(=O)(=O)O)c3c2C(=O)c2c(O)ccc(O)c2C3=O)c(S(=O)(=O)O)c1,3,1.7857724469999998,Cc1ccc(Nc2ccc(Nc3ccc(C)cc3S(=O)(=O)O)c3c2C(=O)c2c(O)ccc(O)c2C3=O)c(S(=O)(=O)O)c1
772,0.5732447492864068,0.5121850546890868,0.0103010748431283,0.2988620667623988,0.3794758796189357,0.0,0.0071273568024258,0.006678571760182,0.3524254231376642,0.1972037412292248,0.1050527135947942,1.0,0.4040582315462744,0.3609917432242861,0.0829474313437574,0.9683673831845492,0.0,0.7286201386101081,0.0093460965140712,0.0,0.4279854311749151,0.0,0.0056717517997601,,,0.0,0.0174246828435493,0.535776619451332,0.0821232277005156,CCCCCCCCCCCCN,2,1.951405004,CCCCCCCCCCCCN
12740,0.996523419937694,0.936153018933742,0.0126368297076347,0.2758459143967027,0.4584434730238413,0.032587057488373,0.066133152468446,0.0243878064247644,0.3524292712415075,0.501339356096486,0.009205005846731,1.0,0.8254679882247132,0.3573321272367261,0.320491850696331,0.9502719213541484,0.0119117249191058,0.4692160214176537,0.0114653113270235,0.0616637058756298,0.9966169894125966,0.0499887008994072,0.0548746660728519,,0.1578272880352551,0.012526341759891,0.2040194068617917,0.413188531187234,0.2019571533950062,CN(C)c1c(Cl)c(Cl)c(Cl)c2nc(C(F)(F)F)[nH]c12,0,4.179421212,CN(C)c1c(Cl)c(Cl)c(Cl)c2nc(C(F)(F)F)[nH]c12
12483,0.995656425921174,0.9352113348708572,0.0153486806943922,0.119537184773078,0.4988079103374672,0.0461635487443613,0.1355939852553696,0.0233606237428866,0.3490942392554247,0.473833362153216,0.04548751908293,1.0,0.6643639956154683,0.3572206600305475,0.234660640111271,0.8506985992368289,0.006048062309157,0.3877989536725289,0.0230132361128571,0.1046766876708349,0.9951928815351768,0.0639766781018268,0.0389336084092451,0.1646983410049139,0.0581825000111834,0.0354513417121665,0.1745021809639845,0.4132595360708028,0.0550894335898076,CN(Sc1ccc(F)cc1)C(=O)Oc1cccc2c1OC(C)(C)C2,0,4.142903557,CN(Sc1ccc(F)cc1)C(=O)Oc1cccc2c1OC(C)(C)C2
2791,0.4423243497504134,0.7403022765917885,0.0177200657178487,0.3201011342456479,0.4541278443772457,0.047020697610018,0.0111793892458271,0.0266416410887282,0.3491063599445975,0.4148271486492315,0.029998971518738,1.0,0.530455768197194,0.35705947586877,0.175602215072014,0.9490698829803452,0.0,0.377876716260205,0.01607729746233,0.0265811120099755,0.8565580123616855,0.0126890169052664,0.0251725191611905,0.1454465910406849,0.0305022958324329,0.0052359735152472,0.0348438311423219,0.4879291453822643,0.0,CCCOc1ccc(C=CC(=O)OCC)cc1OC,2,2.431792814,CCCOc1ccc(C=CC(=O)OCC)cc1OC
5069,0.4422698314768452,0.7299074753727677,0.0104119242265286,0.3202525704477021,0.3806334723230264,0.0235816948864559,0.0094477029914151,0.0127756549743119,0.349106670410821,0.4113960101788743,0.0496900265284907,1.0,0.4835546276133731,0.3586007711607225,0.1379731622325373,0.956580669337003,0.0,0.4145876265442585,0.0094466694204486,0.0243809785274503,0.8565235392652064,0.0,0.0123412004303782,0.0439965292771227,0.0145070877644708,0.0,0.0348392752539858,0.4879543503098823,0.0,C/C=C(\C)C(=O)OCC/C=C\CC,3,1.56172851,CC=C(C)C(=O)OCCC=CCC
9867,0.595856593873253,0.7478266660298759,0.0222292602783111,0.298070931448279,0.4482661833382247,0.0235816948864559,0.0660273272989964,0.0302325748991235,0.3490312201212343,0.4093633747180245,9.134120781371808e-05,1.0,0.7067900370733271,0.3574478483086468,0.2451293488901233,0.9509283225402576,0.0,0.3925867750732219,0.0201684596181821,0.0793435359236027,0.8556617038097459,0.0425086908439481,0.0384942728429936,0.117267867626588,0.0510179336975878,0.0148942423391087,0.2040017854690765,0.4880090324923113,0.2144134276520009,CNC(=O)c1cc(OC)n(-c2cccc(Cl)c2)n1,2,2.236870834,CNC(=O)c1cc(OC)n(-c2cccc(Cl)c2)n1
4051,0.4427119366869336,0.9379385335153207,0.0275817019339258,0.2565382097164674,0.5122247161659109,0.0590255832975868,0.010572993404428,0.0313349303317389,0.3488521260564453,0.4141747242456934,0.079130109433094,1.0,0.5218117336113117,0.3580459968589881,0.1743246818530568,0.95389845757118,0.0119837555257806,0.4093098067000044,0.0250246942404051,0.0487619570549006,0.8569399844541787,0.1628975796305839,0.0303448592106245,0.1432592930135936,0.1572621230959025,0.1754112232870764,0.0348646864192305,0.4878610657884372,0.0,CC=CCC1=C(C)C(OC(=O)C2C(C=C(C)C(=O)OC)C2(C)C)CC1=O,2,2.371302875,CC=CCC1=C(C)C(OC(=O)C2C(C=C(C)C(=O)OC)C2(C)C)CC1=O
8276,0.4404942859043859,0.5121850546890868,0.0269799481383241,0.3212095367370355,0.3794758796189357,0.0604266848798909,0.0038443722540372,0.0638171848449453,0.3524254231376642,0.2990216631745931,9.134120781371808e-05,1.0,0.5394188811911746,0.3639734225061207,0.1110664184817535,0.982471333436154,0.0,0.49553336793708,0.0244787270343564,0.0,0.8535653991515793,0.0,0.0310017889196159,,,0.0,0.0347858606450796,0.4881885398787838,0.0,OCCOCCOCCOCCO,3,1.288266175,OCCOCCOCCOCCO
5963,0.4392154179615921,0.7024466308562987,0.0091292385043251,0.0580808372756302,0.1611874666934929,0.0112639860736859,0.1357267813555592,0.0173126091224991,0.3513009997544082,0.3648502480823692,9.134120781371808e-05,1.0,0.6121723106584305,0.3674264313685103,0.1325860782601794,0.8481269222231164,0.0110929921398446,0.2601120038765735,0.0082828972180815,0.0,0.9948833105902908,0.0,0.0115894533410303,,,0.0,0.1745100680446,0.4883559651613247,0.0,C[S+](C)[O-],3,0.892807747,C[S+](C)[O-]
5136,0.4415788342755846,0.7616193885343718,0.0250282072091688,0.2680413606933791,0.5370806165796097,0.07045970033358,0.0115481451622339,0.0393027619211209,0.3472632249449794,0.412015809257764,0.0465286449380761,1.0,0.5473475692234715,0.3569750343106064,0.229299430860526,0.9486116657286202,0.0119327373788878,0.3762283381875566,0.0227079255042114,0.1033059148562099,0.8557514159030104,0.0837707657380229,0.0395400001644096,0.2951151727251832,0.3265993150842813,0.0323122837202255,0.0348219399267611,0.4879930722262736,0.0,C=C(C)[C@H]1Cc2c(ccc3c2OC2COc4cc(OC)c(OC)cc4C2C3=O)O1,1,3.818,C=C(C)C1Cc2c(ccc3c2OC2COc4cc(OC)c(OC)cc4C2C3=O)O1
4538,0.5752783709840006,0.761150437915603,0.0139115976167382,0.2980220923909109,0.377286383173412,0.0109284999221816,0.0660272178327955,0.0046793881286322,0.3490358459433546,0.4988307501055852,9.134120781371808e-05,1.0,0.7263009491932053,0.3573868096021902,0.2926121341199918,0.9506028239467162,0.0,0.4249762910160933,0.0126218997503636,0.0528046536116364,0.8580553667517175,0.0498346981699555,0.0254852988435231,0.0832281087273516,0.0406773778846502,0.0179668595703718,0.2040017831256063,0.4877817707567858,0.1105568648044777,Cn1c(=O)oc2ccc(Cl)cc21,2,1.71979044,Cn1c(=O)oc2ccc(Cl)cc21
8669,0.5752594375199436,0.710047708416754,0.0038480571666105,0.3267934491061918,0.3731272986899632,0.0,0.0040670467867119,0.0549941412653883,0.3524457216708678,0.2467614146497832,0.0307410671113289,1.0,0.4834678753255075,0.3636927835278783,0.0948573660247206,0.9817698438260404,0.0,0.539785458988105,0.0034913166071011,0.0,0.7131207919716143,0.0126890169052664,0.0215909513526411,,,0.0068828659315212,0.0176086241707799,0.5354695804095054,0.3386746399590155,CCN1CN(CC)CN(CC)C1,1,2.7340398560000003,CCN1CN(CC)CN(CC)C1
11115,0.4422717846891371,0.728068086795668,0.0104119242265286,0.2648330844656334,0.4003255686614054,0.0235816948864559,0.009552398667556,0.0122672651412479,0.3468395094216248,0.3917237129363073,0.0681714385393314,1.0,0.4758212299714663,0.358553302125975,0.1341610678718666,0.9564356420682296,0.0,0.4119150297758877,0.0094466694204486,0.0302896683678868,0.8565465294233052,0.01366484520812,0.0121965295163855,0.0964725522217488,0.0586042165137669,0.0148095695149779,0.0348393081787318,0.4879543315428701,0.0,C=C(C)C1CCC(C)C(OC(C)=O)C1,3,1.4178369119999998,C=C(C)C1CCC(C)C(OC(C)=O)C1
11280,0.5747624324010874,0.7358457026587586,0.0063857162651675,0.2825785042998777,0.3762651950609941,0.0,0.0097579104349251,0.0237944327094389,0.3548486256480138,0.3104949406417931,0.0279555612722805,1.0,0.5049266387897957,0.3582874883127086,0.1677433953854701,0.9553361948446648,0.0,0.5339340207701929,0.0057937177852409,0.0806509566098299,0.7136594505623808,0.0196212739962895,0.0136906989559017,0.0888535181043874,0.0145070877644708,0.0352113739312289,0.0175697722737093,0.5354097481254231,0.2147516551701224,CN1CCCC1c1cccnc1,1,3.395566714,CN1CCCC1c1cccnc1
1922,0.4429964885815711,0.7448911998750606,0.092753221560205,0.2577733078891932,0.6078090053843103,0.1832519248735524,0.0114041484724065,0.1228316046317945,0.3490578339524025,0.4232269804805765,0.1099332682063839,1.0,0.5885349673581557,0.3570557211493289,0.2053249036858849,0.9490406944568548,0.0909118691994327,0.4227972074044828,0.0841543794112892,0.0265811120099755,0.8566800380832226,0.0756163056192602,0.0940086157536339,0.3945803970409474,0.4204417271440904,0.0268088821302271,0.0349021881889712,0.487891911452557,0.0,CC1OC(OC2C(OC(=O)C=Cc3ccc(O)c(O)c3)C(CO)OC3OCC(c4ccc(O)c(O)c4)OC32)C(O)C(O)C1O,3,1.919131111,CC1OC(OC2C(OC(=O)C=Cc3ccc(O)c(O)c3)C(CO)OC3OCC(c4ccc(O)c(O)c4)OC32)C(O)C(O)C1O
235,0.5736618188053397,0.9410160217493888,0.0433460678160691,0.0319093263309427,0.489759621377114,0.0453228064925242,0.1359210947651132,0.0197055922303274,0.3456554475432882,0.4278946493275813,0.0277482026646801,1.0,0.7405461583198125,0.3569950488519663,0.25349316048475,0.8463195916395133,0.0263784248692343,0.5462516357396768,0.0423376016953718,0.0514198157113353,0.8557252389504957,0.0312227859133442,0.0483188866469585,0.156769342572197,0.1406393780200131,0.0097704595929938,0.2040017898709912,0.4879308722877775,0.1009880282639064,Cc1cccc(C)c1NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1O,2,2.335158124,Cc1cccc(C)c1NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1O
13102,0.5959614864307585,0.9376832192062408,0.0246679467131178,0.2638268589869856,0.5025743534669844,0.0343675026457437,0.0115321669455117,0.026820177240886,0.3541765255028195,0.3976922132346719,0.0756840569676735,1.0,0.6089987490459782,0.3567641424267259,0.202657393443924,0.9476568326863474,0.0057442031551818,0.3764158852152208,0.0223810635584849,0.051652957428105,0.8558205334905408,0.0617110744141388,0.0410886866036662,0.1411374374585154,0.0336417009830163,0.0249481017156804,0.0348146587759024,0.4879881900842124,0.1615744601760359,C[C@@H]1CC(C)(C)O[C@](Cn2cncn2)(c2cc3ccccc3o2)O1,2,2.515057451,CC1CC(C)(C)OC(Cn2cncn2)(c2cc3ccccc3o2)O1
71,0.9965245418362744,0.9361553559122104,0.0311288822027355,0.2754027141821774,0.556071897318496,0.0677455615737161,0.0118632705597814,0.0321987835452601,0.3524256225355305,0.4662250382515878,0.0575023765135413,1.0,0.6571282244063162,0.356475703690301,0.2001369416516275,0.9463779861559468,0.0116527067245972,0.3802292324309977,0.0282430272444819,0.079509350596697,0.9966197533162288,0.0364018221679861,0.0558420975047874,0.2662320093646009,0.2118699382309311,0.0134853593859753,0.0608763898947517,0.4131879828936863,0.1103445424745884,COc1cc(C)c2c(Oc3cccc(C(F)(F)F)c3)c(OC)cc(NC(C)CCCN)c2n1,1,3.046956408,COc1cc(C)c2c(Oc3cccc(C(F)(F)F)c3)c(OC)cc(NC(C)CCCN)c2n1
7141,0.5911438285791284,0.7127501649171794,0.0129337476988855,0.3259708604328737,0.4359792560006765,0.0,0.011130727162145,0.0051260101557389,0.3418444266219199,0.3050447979042977,0.0194060536876056,1.0,0.5653435010682383,0.3572708988904499,0.2234314423315723,0.9501771875981088,0.0,0.5686803702184106,0.0117347030405344,0.0,0.8586007008057499,0.0126890169052664,0.0193610713184007,0.1108643067171259,0.0036267719411177,0.0139625960406593,0.03490005922545,0.4858769799532436,0.1503615014560995,O=NN(Cc1ccccc1)Cc1ccccc1,2,2.400401741,O=NN(Cc1ccccc1)Cc1ccccc1
1102,0.4394277649111391,0.7394787454745653,0.008008867950672,0.3133553012497831,0.339804892017283,0.0126340903972739,0.0109573642865542,0.0052246875684245,0.3526676703486192,0.3296381776631377,0.0292568759261472,1.0,0.4704288945375373,0.3572308549655734,0.168285433908896,0.9499228864428994,0.0,0.6148282702363814,0.0072663924857671,0.0,0.7122057921187296,0.0125062767852494,0.0058574928250134,0.0832281087273516,0.0145070877644708,0.0060459814369954,0.0347353877182611,0.4883122341303018,0.0,CCCc1ccccc1O,1,2.435187971,CCCc1ccccc1O
4043,0.574337853947984,0.7520124550806624,0.002565371444407,0.1188472742548376,0.4772658952525728,0.0,0.1356457827270349,0.0324965859004493,0.3529542045968587,0.3290265624024199,0.0247553382180313,1.0,0.5270978948163731,0.3574209160997726,0.1982325562936888,0.8492506217596313,0.0,0.4941577827996073,0.0114150248738348,0.1000965409470141,0.7138238507446281,0.0329187911945135,0.0211513815796799,0.2181772165205531,0.0616756505584493,0.0195428838084158,0.1745016996840569,0.5355103797885533,0.1272138914462807,CC(CN(C)C)CN1c2ccccc2Sc2ccccc21,1,3.152659564,CC(CN(C)C)CN1c2ccccc2Sc2ccccc21
1233,0.5959623335647077,0.9361569847515266,0.022569726241612,0.2654467332034117,0.465732319340211,0.0235816948864559,0.0660273742384184,0.0208339462591536,0.349059793997114,0.4240338644147413,0.0399308759449039,1.0,0.6717636998820351,0.3574603513062145,0.2200693617659248,0.9509041146158692,0.0115565665029567,0.4134862380994858,0.0204773621163412,0.0456620685941327,0.8556692572967353,0.021916218546247,0.0391529439147746,0.1091774949512958,0.0305022958324329,0.0097925391037095,0.2040017862267941,0.48800892711923,0.1940917554771662,CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1,1,3.18468256,CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1
9467,0.4426010581903123,0.7501001467960021,0.0208238484530572,0.2843787859438391,0.480018632061561,0.0471633897729119,0.0111586044595474,0.0254887345313112,0.348887310382999,0.4365227383152674,0.0599066018296624,1.0,0.5099008000581985,0.3570628340860189,0.1604460671481863,0.9490914820133596,0.0118500928581839,0.413780020593044,0.0188933388408972,0.0,0.85684074307614,0.0084593446035109,0.0250130800692077,0.1746542630970896,0.064031842286613,0.0060459814369954,0.0348577941357633,0.4878635238563659,0.0,CC(C)CCOC(=O)c1ccccc1C(=O)OCCC(C)C,2,2.046801005,CC(C)CCOC(=O)c1ccccc1C(=O)OCCC(C)C
1841,0.5736091224511368,0.9352111508214858,0.0188285595518517,0.1184550031672657,0.4983040580273679,0.0353011962482369,0.2091795892699725,0.0178249165942156,0.3491134304197564,0.465448937102886,0.04548751908293,1.0,0.6643639956154683,0.3572206601138411,0.2495668779457175,0.849336705905057,0.006048062309157,0.3877975810641438,0.0261705069952048,0.0934118961233907,0.8566437385148854,0.0639766781018268,0.0386350770090466,0.1750572066333389,0.053600869051141,0.0354513417121665,0.5908965437949856,0.487938659828708,0.0522139843163158,CC1(C)Cc2cccc(OC(=O)NCSc3ccc(Br)cc3)c2O1,0,4.213057453,CC1(C)Cc2cccc(OC(=O)NCSc3ccc(Br)cc3)c2O1
8590,0.5959613711606029,0.9368250160979636,0.0246679467131178,0.2666079104930476,0.4877081243115503,0.0343675026457437,0.0660274111986306,0.0278369569070141,0.3545089812844631,0.3995197187764798,0.0375115899470802,1.0,0.7003594146357919,0.356762411169107,0.2518333906571066,0.947555395149726,0.0057442031551818,0.3764596192414876,0.0223810635584849,0.0455362232165648,0.8558067091447793,0.07197104946127,0.0469606928538492,0.1597353698916914,0.0491289163391381,0.0367788520666685,0.2040017870718228,0.4879883617491406,0.1761574112506262,CC1COC(Cn2cncn2)(c2cc3cc(Cl)ccc3o2)O1,2,2.504807837,CC1COC(Cn2cncn2)(c2cc3cc(Cl)ccc3o2)O1
2744,0.5737737321456564,0.7397660455222077,0.0321225677467883,0.3400105876988765,0.4363751952856181,0.0118621935246749,0.011057960443993,0.006034055035829,0.3491469539937068,0.3698494399883397,9.134120781371808e-05,1.0,0.6006361414182789,0.3572402938457259,0.2277524208270494,0.9500435983474844,0.0,0.5586516018060201,0.029144591512365,0.0492196822288101,0.8556468683191573,0.0240619564130122,0.0243611986615672,0.1705963835385742,0.0507696226110355,0.012091962873991,0.0348051441741947,0.4880207209215154,0.2042590923884191,Nc1ccc(C(=O)Nc2ccccc2N)cc1,1,3.378812774,Nc1ccc(C(=O)Nc2ccccc2N)cc1
6861,0.6044349804712337,0.7608453591732492,0.027672756784576,0.2981350250058489,0.5151591092618611,0.011719501361781,0.0660275242809083,0.0202578834610272,0.3491293062914765,0.4412566629498022,0.0097486974477096,1.0,0.6725958573523517,0.3568700065944351,0.2955051937373944,0.9482447027994038,0.0,0.4116484350323746,0.0251073076992151,0.076192171310887,0.8557084304668111,0.0460081866167108,0.0465828016448942,0.262947140246737,0.0800826157633932,0.0191231057328605,0.2040017885602741,0.4880089222248354,0.2016236841027863,O=c1c2cc(Oc3ccc(Cl)cc3)ccc2nnn1Cc1cccnc1,2,2.017977261,O=c1c2cc(Oc3ccc(Cl)cc3)ccc2nnn1Cc1cccnc1
10254,0.5815968372158669,0.7645944722337127,0.0452305073338743,0.2811058951484911,0.6099488610566578,0.0593441834973329,0.011825561643828,0.0739604984575707,0.3472089058987728,0.4357378993541195,0.0381721365734523,1.0,0.594723197792007,0.3570337807760965,0.211733069272088,0.9490251248471444,0.0226109287573403,0.4095153699721914,0.0410373376914925,0.2460826880951378,0.9952029027112924,0.0431123978066975,0.0643186864725669,0.4502519411923673,0.220695198085239,0.0348183242006821,0.0349655467742359,0.4852837870137435,0.118487271653734,COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1,1,3.592711144,COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1
5653,0.5740442629268678,0.7088636382120099,0.0253092895742195,0.2873083749378884,0.3826088113813076,0.0379022711918217,0.0055437310671991,0.0588613712676236,0.3524212595796746,0.2709895990011394,0.0577618640181086,1.0,0.5438464645897451,0.3623615032354167,0.0981386186111876,0.97512038336282,0.0181761272900659,0.5516648434844538,0.0229629496596684,0.0858951583658691,0.7120926063497287,0.0,0.0240441712410209,0.055852904727113,0.0108803158233531,0.0,0.0347538051113183,0.4882608176180333,0.1034858724163744,CC(O)CN(CC(C)O)CC(C)O,3,1.552322319,CC(O)CN(CC(C)O)CC(C)O
2350,0.4394237818194875,0.958401012050176,0.008008867950672,0.2384595615200812,0.3648517987537064,0.0126340903972739,0.009481598194899,0.0113950958760366,0.3541340034436582,0.272105860070446,0.0681714385393314,1.0,0.4381044047802315,0.3595215335476467,0.1178610781917557,0.9611588065269138,0.0,0.6717148047331388,0.0072663924857671,0.0,0.7113061574395486,0.1386115376753061,0.005850583831912,0.0511884289605477,0.0072535438822354,0.1424754305258698,0.034735335655824,0.488312272379895,0.0,CC1(C)[C@H]2CC[C@]1(C)[C@H](O)C2,3,1.424805626,CC1(C)C2CCC1(C)C(O)C2
3339,0.4452509721473965,0.7133470393204372,0.0171618598942971,0.385362828033532,0.2469459154093756,0.0218569998443633,0.0054232962389224,6.257541731269304e-05,0.349072263446964,0.5748234383902258,9.134120781371808e-05,1.0,0.6084031161797225,0.3622722869938212,0.2866602508135565,0.9740617061821804,0.005779212734623,0.4293024454778681,0.0155708410409295,0.0,0.8596130628299131,0.0,0.0186789336618117,0.0129087470659252,,0.0024682615858296,0.034949152361247,0.4876036070938181,0.0,O=c1occo1,1,2.405813986,O=c1occo1
9989,0.4423234514666043,0.7631035651586049,0.0199687246382549,0.2861894144435656,0.4689075398572671,0.0354247838441305,0.0121572955703034,0.0112589689847476,0.3473287296679496,0.4084207183929981,0.0190403006249754,1.0,0.5206735650071861,0.3563433791299489,0.251413650943352,0.9456101179738255,0.0117990747112911,0.371156117107032,0.0181174907059858,0.0722409202016254,0.8557195671180926,0.0434537679415569,0.0181432752408957,0.2389737913135048,0.1353983968435878,0.0223323956238626,0.0348435339883783,0.4879112329793861,0.0,CC(C(=O)O)c1cccc2c(-c3ccccc3)coc12,2,2.447641038,CC(C(=O)O)c1cccc2c(-c3ccccc3)coc12
5885,0.4449678498098517,0.94090200238685,0.0846968467309328,0.0318495708252237,0.5204672233839197,0.1499718592296216,0.1360515424815256,0.1077591833365564,0.3449387316602503,0.4380120664311179,0.0361190704168532,1.0,0.6980235794167545,0.3613822710042746,0.1926157314072545,0.8459383155388455,0.0775230558861707,0.5385163185622475,0.0888848979005405,0.0,0.8568155330067293,0.0,0.1105498835947243,0.0466574788514509,0.0575264994862477,0.0,0.174579607901891,0.4878243409426297,0.0,CS(=O)(=O)OCC(OS(C)(=O)=O)C(O)C(O)C(COS(C)(=O)=O)OS(C)(=O)=O,3,1.819140161,CS(=O)(=O)OCC(OS(C)(=O)=O)C(O)C(O)C(COS(C)(=O)=O)OS(C)(=O)=O
6893,0.439922830147214,0.7701878582843352,0.032035471802688,0.3113698623359837,0.5156809978471533,0.0505363615890956,0.0131087332315815,0.02071102402176,0.3544754771956824,0.4010978522442908,0.0205244918101572,1.0,0.5229617076568743,0.3556203282477257,0.252570694643875,0.9420430331848588,0.0,0.5791346398635822,0.0290655699430685,0.048677497658882,0.7128334043885549,0.0600367704023636,0.0237893598406162,0.3534963025155373,0.2861219322324504,0.0181379443109865,0.0347632792791157,0.488260675612145,0.0,Cc1cc(O)c2c(O)c(-c3ccc4cc(C)cc(O)c4c3O)ccc2c1,2,2.062434061,Cc1cc(O)c2c(O)c(-c3ccc4cc(C)cc(O)c4c3O)ccc2c1
8803,0.4422954062368651,0.7078508983779783,0.0140659949721886,0.322100663788363,0.3323938275555202,0.0353011962482369,0.0082340770192735,0.0261332512556642,0.3417160709950075,0.4125263451147789,0.0103079165089854,1.0,0.5434581485270018,0.3596653649285952,0.1430094019005838,0.9617405176932344,0.0059250464290919,0.4169667237673671,0.0127619834413893,0.0554846156929014,0.8565345563343899,0.0,0.0186093704206195,0.0220629595605014,,0.0,0.0348413230932821,0.4879393472662715,0.0,C=CC(=O)OCCOCC,2,2.129491121,C=CC(=O)OCCOCC
4765,0.4418334462137605,0.9363413309629692,0.0202735604426057,0.2510840803198066,0.499932784004601,0.0355865805740247,0.0113300958737716,0.0176011628185957,0.3485308393615028,0.4064616247044162,0.0781134656542333,1.0,0.490905335312389,0.3569740971008213,0.1823336137788713,0.9486406846199416,0.0173547595114042,0.5272000634396217,0.0183940661985237,0.048677497658882,0.856107583813372,0.0326045686563864,0.0178229976051244,0.2714892750329684,0.1744995903326182,0.0281109058844174,0.0348261408301154,0.4879648165518522,0.0,CCC(C)(C)C1CCC(C2C(=O)C(=O)c3ccccc3C2=O)CC1,2,1.969730003,CCC(C)(C)C1CCC(C2C(=O)C(=O)c3ccccc3C2=O)CC1
5404,0.5890349602350515,0.7164960460533751,0.0356816247352481,0.1184586932094583,0.4558812513681863,0.0235816948864559,0.1356452948681482,0.0219259873412682,0.3490390474017716,0.3828452417539436,0.0075075814696544,1.0,0.7233138112625153,0.3574630773266549,0.2509781626293942,0.8493597183904765,0.0,0.4313244659261134,0.041461180654083,0.0265388823119662,0.8556606873763382,0.0167050473711174,0.0446789412225771,0.1205648131133145,0.0252452654658065,0.0106088868825269,0.1745016979655101,0.4880098324431186,0.2511752761413009,NNC(=O)CSc1cc(Oc2ccccc2)ncn1,1,3.0989912110000004,NNC(=O)CSc1cc(Oc2ccccc2)ncn1
6014,0.4396365035314602,0.7391188472026822,0.016017735901344,0.3411899642431702,0.2991212361387174,0.0252681807945478,0.0106877421690165,0.0103867997195363,0.3543465752026088,0.3814706755539029,9.134120781371808e-05,1.0,0.564578426954179,0.3574448891527978,0.2242810653906773,0.9509218545793824,0.0,0.6328638176201848,0.0145327849715342,0.0,0.712638806587156,0.0146520146520146,0.0115931275885542,0.0554854058182344,0.0145070877644708,0.0060459814369954,0.0347455816768409,0.488257996742063,0.0,Oc1ccccc1O,1,2.59467662,Oc1ccccc1O
4376,0.4397623729801472,0.9378633989706936,0.00365407074566,0.0145732081604677,0.4122136166122425,0.0111922302880862,0.1437324733699843,0.0129703562241715,0.3514750688133275,0.3148123578540225,0.0379647779658519,0.9222838286157972,0.6144734464769808,0.3572272778307664,0.1994268394317009,0.8231145850597547,0.0054260711863822,0.5214920839372914,0.0274528115515166,0.0772769142499285,0.8531459581825552,0.0125062767852494,0.0263474268171135,0.064841172515822,0.0145070877644708,0.0060459814369954,0.1749161022417925,0.4882764286682152,0.0,CCOP(=S)(CC)Sc1ccccc1C,0,3.782112479,CCOP(=S)(CC)Sc1ccccc1C
13138,0.4413976387596903,0.7268657256704548,0.0067578534808685,0.2814539563198306,0.2991212361387174,0.0118621935246749,0.0076566951880785,0.0059087712177403,0.3491355195665003,0.2928923208963824,0.0482058353433089,1.0,0.463089744505385,0.3603370989259424,0.1282523216128264,0.9649648679212212,0.0,0.5204359093845441,0.0061313553995079,0.0539789362881981,0.8556382785009524,0.0146520146520146,0.0057965637942771,0.0554854058182344,0.0145070877644708,0.0157079205457417,0.0348050283871604,0.4880212251271906,0.0,CC1CCCCC1=O,2,1.754,CC1CCCCC1=O
9605,0.5742380118956605,0.747737605943615,0.0160494071537441,0.3350394932857408,0.372793614171671,0.0244962839219488,0.0109174480033893,0.0303981849843388,0.3490631824219359,0.3845844075458918,9.134120781371808e-05,1.0,0.6007696603693202,0.3572500763099516,0.1942467052250523,0.9499983189459466,0.0,0.4947634264168033,0.014561520087642,0.0616637058756298,0.855655674497502,0.0115556796277628,0.0182462695797573,0.0716843065406138,0.0345428495674741,0.0060459814369954,0.0348064019482718,0.4880123099508018,0.1033791408332817,CN(C)C(=O)c1ccccc1O,2,1.856261175,CN(C)C(=O)c1ccccc1O
3822,0.4428595252290495,0.9379696441265972,0.0177200657178487,0.0307405996558181,0.3832072773265654,0.0448711045117825,0.2092172727619154,0.0227826732452027,0.3513464293709955,0.5256668507861928,0.0122735742534952,0.8362737347356533,0.9116057948782718,0.3640579788579231,0.3103642352567664,0.869822011701964,0.0159593407318772,0.5520082443563068,0.0196009410750525,0.0622072743309023,0.855046556624563,0.0,0.0541672461624015,,,0.0,0.5909052776461752,0.4881026831658361,0.0,COP(=O)(OC)OC(Br)C(Cl)(Cl)Br,1,3.156614166,COP(=O)(OC)OC(Br)C(Cl)(Cl)Br
9478,0.5761573813114851,0.7126888252078506,0.0187177101684514,0.3202655130025856,0.4250982103848758,0.0243535917590549,0.010912318888847,0.0215585277482126,0.3527253817575514,0.340805015111293,0.0194977253425604,1.0,0.6089987490459782,0.3572635781982899,0.2026573934439238,0.9500898248528064,0.0,0.3820403052566948,0.0169824536197266,0.0542193706370654,0.8535993507969,0.0167050473711174,0.0263634935686507,0.0916253772763384,0.0048356959214902,0.0119698092429866,0.0347567883363512,0.4882142057402978,0.1627860090214101,OCc1ccc(OCCn2ccnc2)cc1,2,1.6523299219999998,OCc1ccc(OCCn2ccnc2)cc1
4669,0.5754847446236993,0.773298767252731,0.0566202814782557,0.2843807467840344,0.6330672243356343,0.0842937640921347,0.0660280778352115,0.0896795652622968,0.3488824166743056,0.4085299708925494,0.0965032060101193,1.0,0.6089757796956408,0.3566199799811093,0.202881924651708,0.9469823937451172,0.0119220905913562,0.3751154762830321,0.0513712038217704,0.2611975008480469,0.8566938782065661,0.0710186641172733,0.0764380618820801,0.5302742910316497,0.2069938921597053,0.0387153170064431,0.2040017988266185,0.487896241445633,0.1016093865039819,CCCN(CCC)C(=O)C(CC/C(O)=N/CCCOC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12)/N=C(\O)c1ccccc1,1,3.2958879110000003,CCCN(CCC)C(=O)C(CCC(O)=NCCCOC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12)N=C(O)c1ccccc1
3228,0.5747933650335406,0.9349722216283312,0.0115204180605316,0.2631095480703335,0.3804338412754929,0.0229536873580589,0.0091161038571117,0.0451710350784263,0.3470316356147151,0.3681722658678883,0.0197823962175663,1.0,0.521668148619413,0.3588569959168073,0.1075538091258409,0.9578569916630628,0.0,0.5155827466427347,0.0104523984842226,0.0811022328681017,0.8556462182910433,0.0,0.0192496517735527,0.0230484430189493,0.0145070877644708,0.0,0.0348051308364564,0.4880208015285866,0.1954926511977399,C=C(C)C(=O)NCCC[N+](C)(C)C,3,1.39192534,C=C(C)C(=O)NCCC[N+](C)(C)C
2902,0.4422712167421994,0.7434700922789278,0.0227755893822126,0.3287512709081298,0.4036222923391424,0.0371303743192227,0.012451875005279,0.0164210811358595,0.3473589531066401,0.4227182652133858,9.134120781371808e-05,1.0,0.554392055248224,0.3559057509957239,0.2722404375527639,0.9434674378695772,0.0059250464290919,0.5743837689912342,0.0206641403710421,0.0,0.8556591028897969,0.0263538621133865,0.0172566581384896,0.1824737817500263,0.0562755487149115,0.0104719470304945,0.034840118085397,0.4879409044786533,0.0,O=C(O)c1ccc2cc(O)ccc2c1,2,2.267684372,O=C(O)c1ccc2cc(O)ccc2c1
8131,0.3443875662674394,0.9351995349959168,0.0,0.0221013560253315,0.2707471917108931,0.0,0.6409931206337922,0.0068288521817755,0.3418214475473191,0.356540568687934,0.0192265045274793,1.0,0.6391669325069643,0.3604377158406688,0.2588664444268064,0.4904549542539792,0.0066437909032682,0.6780732582959579,0.0,0.0,0.4328100152450867,0.0,0.0181319582159129,,,0.0,0.2040345798675236,0.7909242592727062,0.0,C=C[Si](Cl)(Cl)CC,2,1.7388253619999998,C=C[Si](Cl)(Cl)CC
7617,0.5745847863974582,0.9377223090411724,0.0233813020843642,0.2431324101081757,0.5161405634734301,0.0590267804788949,0.011012816300731,0.0669364164157317,0.3491271089380538,0.4114446968490775,0.1017895376606887,1.0,0.5411474746484876,0.3572155334439162,0.163773297625662,0.949888877271866,0.0058740282821991,0.4135809911299472,0.0212136994666043,0.0561790697707233,0.8565672806037374,0.1827950070444841,0.0329891091132541,0.2678048089201926,0.1401111639669332,0.1589615326860063,0.0348433008688394,0.4879312877385083,0.05635399986308,CCCC[N+]1(C)[C@H]2CC(OC(=O)C(CO)c3ccccc3)C[C@H]1[C@H]1O[C@@H]21,2,2.539840606,CCCC[N+]1(C)C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12
4880,0.5762187382065329,0.7409054749816683,0.0082028543716225,0.2685761075840232,0.2764992474443263,0.0,0.135864759385504,0.0097176174564247,0.3490470701003664,0.3585046747692911,9.134120781371808e-05,1.0,0.6773267710175536,0.3621011926725429,0.2182949501486689,0.8452853625601725,0.0,0.4680949153227698,0.0189687685206802,0.0850512235748803,0.7156488020472405,0.0103605389184842,0.0190998994520935,0.0129087470659252,,0.018046096536194,0.1745121554546446,0.5351645422281883,0.3586367782219259,Cn1cc[nH]c1=S,2,1.705380895,Cn1cc[nH]c1=S
6938,0.4428278833498229,0.9374270908843324,0.0344385280785447,0.0312689951586275,0.4831621318197594,0.0593343729800422,0.2092895808222573,0.0151180407385187,0.3493176015949611,0.5762355416835212,9.134120781371808e-05,0.7819903703346234,0.7874382534381841,0.3566855340307788,0.3942290165338789,0.8696081120973548,0.007764696462892,0.4722021825917559,0.0347694904904724,0.0878116204396233,0.8543060547323261,0.0335131004618598,0.0598072019141512,0.1645469854303883,0.1650395223141586,0.0090689721554932,0.5909227445968409,0.4880719269796381,0.0,O=P(O)(O)Oc1c(Br)cc(Br)cc1-c1cc(Br)cc(Br)c1O,1,3.612465217,O=P(O)(O)Oc1c(Br)cc(Br)cc1-c1cc(Br)cc(Br)c1O
9365,0.588016389725251,0.937763881172844,0.0268690987549238,0.2666425542486886,0.5281253568516467,0.0471633897729119,0.0112991346430418,0.0172570550086672,0.3489171376503255,0.4880682443364463,0.0185727532186544,1.0,0.6007696603693202,0.3571936023389799,0.2560528527108774,0.9497400532574756,0.0174709661445171,0.4114923156201757,0.024378154127979,0.024338748829441,0.8567409052295178,0.0722948354198821,0.0395930743597291,0.2287380243696798,0.0518971942087883,0.0339989063687017,0.0348472763417236,0.4879085468485059,0.0954042487904901,CC1(c2ccc(Oc3ccccc3)cc2)OC(=O)N(Nc2ccccc2)C1=O,3,1.6982699369999998,CC1(c2ccc(Oc3ccccc3)cc2)OC(=O)N(Nc2ccccc2)C1=O
3307,0.4422987694845282,0.7084151809623104,0.0140659949721886,0.2885161456098269,0.3145002426748513,0.0353011962482369,0.0053056373446251,0.0261332512556642,0.3473198069854737,0.3919818599159531,0.0295314241124171,1.0,0.5372881108321136,0.3624529344926846,0.1227423945211071,0.9753073339520588,0.0,0.4141968489095646,0.0127619834413893,0.061393305533338,0.8565612110862246,0.0,0.0180904520169678,0.0149057371868254,0.0072535438822354,0.0,0.0348414637277453,0.487938440527876,0.0,COCC(C)OC(C)=O,3,1.281053413,COCC(C)OC(C)=O
207,0.573660788098463,0.9374183213503786,0.037839228805004,0.0248928969315593,0.3930783647738318,0.035508052294682,0.1391514651736791,0.0356193912658693,0.3494426023746851,0.4655050756366719,0.0285147803335563,0.8229037257682308,0.7008149945520888,0.3616725296092543,0.1308603977708669,0.841914353255914,0.0067472271147498,0.5907934836946929,0.0469424040516513,0.0537990565294276,0.8536862150636004,0.0,0.0424295475437233,,,0.0,0.1745771283342206,0.4881290465524563,0.1650722432224736,NCCCCCNCCSP(=O)(O)O,2,2.075328329,NCCCCCNCCSP(=O)(O)O
11674,0.4422526133392312,0.726820758841644,0.0147667214315406,0.2766131649554314,0.3203385613453064,0.0244962839219488,0.0075433540051649,0.0112589689847476,0.3473836150865083,0.3960710028961266,0.0474637397507181,1.0,0.511553798562162,0.3604553251816256,0.1359822208111755,0.9656466991994468,0.0059250464290919,0.5805718728127881,0.013397747885275,0.0,0.8556552039127778,0.0051802694592421,0.0113221428482595,0.0612533319278681,0.0145070877644708,0.0222143542724669,0.0348385370648683,0.4879530566339337,0.0,O=C(O)C1CCCCC1,2,1.593906587,O=C(O)C1CCCCC1
1750,0.4422727569693079,0.7457835098325346,0.0104119242265286,0.2772762657553043,0.4631779955983562,0.0235816948864559,0.0112590113079705,0.0060968568336358,0.349092527080363,0.3977235213578944,0.0978045206639859,1.0,0.4579877125762187,0.3569946305922779,0.1424154694817049,0.9487796909682256,0.0,0.4438774307873672,0.0094466694204486,0.0,0.8566129649009195,0.01366484520812,0.0126410373036574,0.1714342009679315,0.0847804887339965,0.0052359735152472,0.034839340059231,0.4879542661088187,0.0,CCCC(CCC)C(=O)Oc1cc(C)ccc1C(C)C,2,1.897501418,CCCC(CCC)C(=O)Oc1cc(C)ccc1C(C)C
10225,0.4435297215457283,0.7664683261655754,0.0199687246382549,0.2289930417621698,0.5696237196010426,0.0235625903194555,0.2091796533073312,0.0052246875684245,0.3490797052215582,0.4711431790087217,0.0365050688569554,1.0,0.5199308156802062,0.3565562375173171,0.2772313928855877,0.9465234814080556,0.0055838759325439,0.4069968580350962,0.0181174907059858,0.045456462793207,0.8580280322312123,0.0672989483968738,0.0246195643229496,0.6269987431189987,0.2789599826444224,0.0360296921875336,0.5908965451611455,0.487773509470609,0.0,O=c1oc2ccccc2c(O)c1C1CC(c2ccc(-c3ccc(Br)cc3)cc2)Cc2ccccc21,0,6.514735309,O=c1oc2ccccc2c(O)c1C1CC(c2ccc(-c3ccc(Br)cc3)cc2)Cc2ccccc21
3414,0.4426959428841406,0.7279000290509485,0.0281319899443773,0.2778253974677749,0.5176430132784561,0.0706023924964739,0.0075307090843335,0.0522039270940157,0.3488887464811831,0.3973710833729409,0.1167534800811477,1.0,0.4952044042420037,0.360741761277551,0.1183224518952754,0.9670172575835682,0.0,0.4127531634827227,0.0255239668827786,0.0,0.8568932004368207,0.0,0.0382303336793968,0.1344839796726746,0.0166257686866178,0.0,0.0348650180182966,0.4878635257164266,0.0,CCCCC(CC)C(=O)OCCOCCOCCOC(=O)C(CC)CCCC,3,1.604800138,CCCCC(CC)C(=O)OCCOCCOCCOC(=O)C(CC)CCCC
11724,0.4399789654602895,0.5067453982125402,0.011662938696332,0.2909583784592106,0.2654883583347613,0.0243535917590549,0.0660242949197607,0.0312050895096385,0.3524258177424204,0.2866205094097308,9.134120781371808e-05,1.0,0.6203426294831259,0.3640071551949992,0.139589339927772,0.9825456429639706,0.0,0.4982044120030799,0.0105817065067078,0.0257235867297421,0.8532390169237375,0.0,0.0177031369988587,,,0.0,0.2040017801916587,0.4882129268663537,0.0,OCCOCCCl,3,1.296062456,OCCOCCCl
12837,0.4422708756050024,0.7141211611299413,0.0104119242265286,0.278973774404862,0.4582639066050724,0.0235816948864559,0.0115006491766948,0.0127756549743119,0.3252448516387849,0.4152806793499661,0.0788555612468242,1.0,0.4579877125762187,0.3565895943793964,0.1424154694817049,0.9468226015836472,0.0,0.4282332700830805,0.0094466694204486,0.0265811120099755,0.8565206963739616,0.0,0.0122893459849185,0.1291404371804646,0.0174582062349805,0.0,0.0348393091834693,0.4879542506917441,0.0,C#CCOC(=O)C=C(C)C=CCC(C)CCCC(C)C,2,1.7513733830000002,C#CCOC(=O)C=C(C)C=CCC(C)CCCC(C)C
9102,0.439912933606468,0.7051417781485945,0.00365407074566,0.2804595954823537,0.3701882732071342,0.011719501361781,0.0070771831743442,0.0129117818656008,0.3527092730687442,0.2529111318852164,0.0951106864798923,1.0,0.4219174326533594,0.3610184043831251,0.1005285666929681,0.9684796285167716,0.0,0.4942697951464117,0.0033153140209407,0.0289035036829259,0.8533578963708193,0.0063445084526332,0.0066439847102298,0.0479456993406451,,0.0128254634190825,0.0347525708355863,0.4882404321234751,0.0,CCCCCCCC1CCCO1,3,1.356143184,CCCCCCCC1CCCO1
324,0.5747341576254537,0.7541168823968372,0.0165521882855955,0.3128827437910141,0.377222818653161,0.0,0.0116312554226125,0.0117168010879745,0.3527101092988051,0.337523616998916,0.0095658209163945,1.0,0.5163339811206057,0.3566610145444911,0.1935681899357091,0.9472140473544,0.0,0.5667975299230503,0.0150176900558538,0.0748073334105858,0.6064942525957532,0.0347879755715306,0.0125274162109107,0.1289529035994641,0.0345428495674741,0.0206685421606054,0.0175688904833622,0.5354173916560482,0.1965044571474127,NCCc1c[nH]c2ccccc12,2,2.413026078,NCCc1c[nH]c2ccccc12
8100,0.57498564660204,0.9378630045595072,0.0211682733229082,0.0212428077819017,0.4369581564070758,0.0335766908642588,0.1429066240116944,0.0245134100203779,0.3513661353341497,0.4703507586788555,9.134120781371808e-05,0.874205153756286,0.7874099176931165,0.3573566835079311,0.2557669968138059,0.8269886014904301,0.006668792743928,0.4680207552582981,0.034255850290045,0.1138594016543095,0.8541165365066247,0.0230495558237507,0.0459236171501188,0.0856104969601908,0.0239506741958061,0.0091875655461438,0.1748346624561615,0.488252562888444,0.1519045393245292,COP(=S)(OC)Oc1cnc2ccccc2n1,2,2.477523193,COP(=S)(OC)Oc1cnc2ccccc2n1
7855,0.4426373087669188,0.7303728918483948,0.0208238484530572,0.2974896794722826,0.351893447193051,0.0471633897729119,0.0660274567172054,0.0265055141974393,0.3488293508871693,0.4504940737402801,9.134120781371808e-05,1.0,0.6905478955949137,0.359346243719793,0.2353406244763692,0.959723287522588,0.0118500928581839,0.4089732506300768,0.0188933388408972,0.0265811120099755,0.8568317861535252,0.0,0.029395324122087,0.0307370380080616,0.0239506741958061,0.0,0.204001782894057,0.4878586799079031,0.0,COC(=O)/C=C(\Cl)C(=O)OC,3,0.693,COC(=O)C=C(Cl)C(=O)OC
1723,0.4414719065565988,0.937857778341132,0.0104119242265286,0.0231720222389982,0.3957786156441754,0.02248664393561,0.1391716065335385,0.0187858298740258,0.3514603411792242,0.3702219979231059,0.0686389859456524,0.8928319333662736,0.5633397632014161,0.3619096969123411,0.1216141993251286,0.8416693743557758,0.0065219749053461,0.5217907567168766,0.0220577935022718,0.0521241966229232,0.8541549149220208,0.0,0.0264030943030403,,,0.0,0.1745770963657425,0.4881489367843765,0.0,CCCCOP(=O)(CC)SCCCC,0,4.591854345,CCCCOP(=O)(CC)SCCCC
10514,0.5769656114702035,0.7107703145596911,0.0094182386824758,0.3581722134675273,0.3385720945021622,0.0,0.0111559362827814,6.257541731269304e-05,0.3252479889482358,0.3292707295520871,9.134120781371808e-05,1.0,0.4883884173433666,0.3570730780269701,0.2620664922052637,0.9492109244604212,0.0,0.5117666663814383,0.0085451051525655,0.0265811120099755,0.7230438487946619,0.0063445084526332,0.0056879706028292,0.0605072640948545,,0.0069812980203296,0.0177823907293094,0.5348788153962921,0.1070654848624816,N#C/C=C/c1ccccc1,2,1.493,N#CC=Cc1ccccc1
11574,0.5815754831062565,0.7296061125940606,0.0256933035095706,0.2838972177764707,0.402805526271995,0.0356197964479831,0.010690204082054,0.0245674814940634,0.3473813171486106,0.4275118003229516,0.0090982735100735,1.0,0.6604829943919595,0.3574390859350589,0.2318757786159702,0.9509914644730768,0.0048868076169572,0.3833165499108866,0.0233113629424758,0.0530777646239325,0.9952011349810608,0.0197704806794818,0.0310181060245021,0.1044116429214279,0.011514283189158,0.0112819549522427,0.0349604362837362,0.485286450227386,0.090020348571283,O=[N+]([O-])c1ccc(OCC2CO2)cc1,3,1.415360699,O=[N+]([O-])c1ccc(OCC2CO2)cc1
3698,0.4429322822957036,0.7277497412741812,0.0171697777073972,0.2785508038997536,0.4106424960014281,0.0354438884111308,0.0089770419516006,0.012131138249959,0.3489148181451249,0.4191993536516422,0.0671547947604707,1.0,0.5152304521268286,0.3590983631737678,0.1556474179047399,0.9590947947586408,0.0,0.4768701776442315,0.0155780248199565,0.0,0.857332775349623,0.0246523367723394,0.0182527426841009,0.0818981162291214,0.0274166778706938,0.0138175164670302,0.0348667055813972,0.4879424234041081,0.0,CCCCCC=CCC1CC(=O)OC1=O,2,2.282181171,CCCCCC=CCC1CC(=O)OC1=O
12692,0.6090210970978374,0.739757234338026,0.0253013717611195,0.1184528441855711,0.4723157366269044,0.0118621935246749,0.1356451939307718,0.038892736746776,0.3491437124404383,0.3394228440095537,0.0368656455953057,1.0,0.6551919965156668,0.3574511062360254,0.1991139326533853,0.8493946068498136,0.0,0.5099879729044543,0.0320432463497422,0.1376013777519734,0.8556521173378734,0.0176865462444915,0.0466856453380336,0.1053024746403477,0.0105601190229257,0.0166658496803585,0.1745016988977979,0.4880206372108175,0.3055923027179036,CCN(C(=O)CCCSc1nnnn1C)c1ccccc1,1,2.785908983,CCN(C(=O)CCCSc1nnnn1C)c1ccccc1
10872,0.1195528083273533,0.7051376834217603,0.0,0.2738570521909682,0.382142839858776,0.0,0.3192245307455488,0.0068483962814825,0.3524254269887918,0.2427032695271396,0.115565838880383,1.0,0.4040582315462744,0.3265372170056532,0.0995857210889752,0.5145719873578948,0.0,0.7183520221334225,0.0,0.0,0.4304653209338134,0.0,0.0072430221423684,,,0.0,0.0015556877496606,0.7932734159539752,0.0,CCCCB(CCCC)CCCC,2,2.209300495,CCCCB(CCCC)CCCC
11078,0.5769653710837976,0.5239758546933545,0.0094182386824758,0.3383809038438724,0.2363822512865371,0.0,0.0087468608658221,6.257541731269304e-05,0.3252464830035683,0.3197028676547344,0.0197823962175663,1.0,0.5049266387897957,0.3591631369737909,0.1677433953854702,0.9596379956804048,0.0,0.511419390222076,0.0085451051525655,0.0265811120099755,0.7230430402325999,0.0,0.0056290790778658,,,0.0,0.0177823628749426,0.5348788501426422,0.1765949354300994,CCC=CC#N,1,2.465072438,CCC=CC#N
11274,0.4405415588399088,0.9356428521019324,0.0109622122369801,0.0270369186130807,0.353764696077017,0.0328512176329117,0.6409655377623873,0.0305244111266983,0.3524213663738139,0.5144879890281921,0.0294430798286511,1.0,0.55652641869327,0.3613148857931149,0.1284367396427193,0.4909027822779964,0.00873915549145,0.4816818212043436,0.0099459420628221,0.1197523623178442,0.8539357390256994,0.0,0.0259869672670952,0.0129087470659252,,0.0,0.1399243068832738,0.4882608856720067,0.0,CO[Si](CC(C)C)(OC)OC,2,1.811670496,CO[Si](CC(C)C)(OC)OC
1945,0.5740532360724562,0.748038152129226,0.0116946099487321,0.3324677688496752,0.4350486804865516,0.0235816948864559,0.0109287381106263,0.030898091307775,0.34176533726836,0.3848934564510651,0.0205244918101572,1.0,0.5423486023988993,0.3572527226843331,0.1714867747440272,0.950018790918812,0.0,0.3855267103660036,0.0106104416228156,0.0572634389105794,0.855670930848869,0.0094099417609976,0.0195601658828572,0.1194424403234233,0.0345428495674741,0.0060459814369954,0.0348068852835036,0.4880100421129593,0.0775240359730201,C=CCOc1ccccc1C(=O)N(CC)CC,1,2.856051854,C=CCOc1ccccc1C(=O)N(CC)CC
294,0.6024125222226056,0.7304646362610412,0.0333498287772917,0.2699497538592367,0.4224236661977563,0.0231092936466027,0.1358644829072953,0.0294095806685282,0.3472676187549092,0.5100453630628937,0.0097486974477096,1.0,0.7829215207780601,0.3591401604663524,0.2338748191248389,0.8453300215198084,0.0048868076169572,0.4367799503395731,0.0417844507102961,0.0616637058756298,0.995201276663288,0.0213732616280705,0.0503037561882594,0.053466224400657,0.011975337097903,0.0089383658939917,0.1745121576011706,0.4852855902538804,0.3112777455064697,CN(C)C(=S)N=NCc1ccc([N+](=O)[O-])o1,2,2.509220449,CN(C)C(=S)N=NCc1ccc([N+](=O)[O-])o1
624,0.575899852772155,0.9423335310634612,0.0414180803262138,0.0312126020894176,0.5349539448652281,0.0326887160952503,0.1359441758455252,0.0479778667851864,0.3468061402233116,0.4266976880967766,0.0162303127096417,1.0,0.7848322260095478,0.3586774723990771,0.3009096975212132,0.8448911655728221,0.0218094000503364,0.533097130640537,0.0507318474883712,0.0850512235748803,0.8557246798752395,0.0574883442509235,0.0719033678408841,0.1905642530288398,0.1455713269802666,0.0744140040347021,0.2040017986141598,0.4879326738129143,0.2222347834171293,CN1C(C(=O)Nc2ccccn2)C(=Nc2ccccn2)c2sc(Cl)cc2S1(=O)=O,0,4.174087926,CN1C(C(=O)Nc2ccccn2)C(=Nc2ccccn2)c2sc(Cl)cc2S1(=O)=O
935,0.5755144246116715,0.937634520211141,0.0074427443140204,0.2633353418054903,0.5013552405195486,0.0113203362782577,0.011976384159449,0.0226243784876666,0.3540958644795242,0.4403513379291202,0.038731355634728,1.0,0.4718996083239432,0.3565406801879927,0.2107519087127817,0.946613805870448,0.0,0.5611059439049348,0.0067527522853396,0.1744046919088845,0.6128660083774154,0.1130613562742218,0.01396944446976,0.2412025546323082,0.1008112377427756,0.0628607601590834,0.017642690472193,0.535230533309962,0.1095620220469049,Cc1[nH]c2ccccc2c1/C=C/C1=[N+](C)c2ccccc2C1(C)C,2,2.10975068,Cc1[nH]c2ccccc2c1C=CC1=[N+](C)c2ccccc2C1(C)C
1995,0.5736027716703755,0.75818482164968,0.0275381539618757,0.2936308476994195,0.4656583888508897,0.0371303743192227,0.0660692878381119,0.0164210811358595,0.347301759524712,0.4032150252322029,0.0095658209163945,1.0,0.6972615826632667,0.3572221347323734,0.2876037844785424,0.9499719696822808,0.0059250464290919,0.5810085482093019,0.0249851834557568,0.024880933399369,0.8556548242267981,0.0284660665433269,0.0357778935830785,0.192287371324608,0.1111554186966861,0.0105804675147421,0.2040105784524972,0.4879407945995503,0.0645824649829103,O=C(O)Cc1ccccc1Nc1c(Cl)ccc(O)c1Cl,2,2.605625161,O=C(O)Cc1ccccc1Nc1c(Cl)ccc(O)c1Cl
883,0.3447335969385139,0.7395709601826661,0.0,0.2961958062217819,0.3209050782801613,0.0,0.0660688846458488,6.257541731269304e-05,0.3543451502614699,0.318904700773835,0.0103079165089854,1.0,0.5570410521950523,0.3572248529034788,0.2961180781543509,0.9496660386484947,0.0,0.6093803767246304,0.0,0.0439456013476431,0.5933045338178148,0.0179449798006093,0.0116059867233491,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.2040105695502957,0.7856964288577699,0.0,Cc1ccc(Cl)cc1Cl,2,1.826698248,Cc1ccc(Cl)cc1Cl
8547,0.4395919365622349,0.7430516263490147,0.016017735901344,0.2643327123637849,0.4832870133329643,0.0252681807945478,0.0115164085832297,0.0103867997195363,0.3524355563542354,0.3407455902309514,0.0671547947604707,1.0,0.4662245766021149,0.3569555213058625,0.1720309151519962,0.9485920401776968,0.0,0.6048631686186123,0.0145327849715342,0.0258894014028364,0.7123652629700915,0.0231113592555256,0.0117153480825805,0.3110660045129156,0.0770862049367514,0.012091962873991,0.0347446817742612,0.4882607461240771,0.0,CCCCC(CC)C(c1ccc(O)cc1)c1ccc(O)cc1,2,2.414138817,CCCCC(CC)C(c1ccc(O)cc1)c1ccc(O)cc1
2860,0.5732570538714776,0.7069455370200157,0.0207129990696569,0.3890622318200022,0.204328640270571,0.0235816948864559,0.0004381157945466,0.0134093286254647,0.3472448454013674,0.4626139314505066,9.134120781371808e-05,1.0,0.6862172710684361,0.3668021683373083,0.1340283157393445,0.9955953217074036,0.006048062309157,0.4239153333702222,0.0187927659345198,0.0,0.8565171116983193,0.0,0.0169667960104983,,,0.0,0.03484071554187,0.4879501314434904,0.20720618965242,COC(N)=O,2,1.3702990819999998,COC(N)=O
6136,0.574228849199659,0.7058326074674958,0.0092915536728755,0.2885221063496558,0.2680811909648863,0.0126340903972739,0.0053053028267306,0.0372131100163038,0.3524415397288256,0.2562761337798511,0.0193148488112453,1.0,0.5206785708075784,0.362427232273927,0.080915975474244,0.975305050604482,0.0,0.5344968424692709,0.0084301646881341,0.0286317194552897,0.7118382435994397,0.0,0.0120873827575474,0.0129087470659252,,0.0,0.0347353323523843,0.4883122568427174,0.1752109396367638,CC(O)CN(C)C,2,1.823480965,CC(O)CN(C)C
720,0.4426004382621411,0.7500854654865728,0.0208238484530572,0.3109085087159219,0.4636040290728932,0.0471633897729119,0.0111515876136014,0.0254887345313112,0.3488873103488572,0.4364465151842038,0.0584224106444807,1.0,0.5230083675082043,0.3570628341677578,0.1698284444343655,0.9490914831061018,0.0118500928581839,0.4137629013437827,0.0188933388408972,0.0,0.8568403526484292,0.0084593446035109,0.0249859471477658,0.1542162874565679,0.0575264994862477,0.0060459814369954,0.0348577743847945,0.4878635238563668,0.0,CCCCOC(=O)c1ccccc1C(=O)OCCCC,3,1.60643192,CCCCOC(=O)c1ccccc1C(=O)OCCCC
7510,0.4417967844693979,0.7559531655538579,0.0215245749124091,0.3254513686206754,0.278731079041473,0.0126340903972739,0.0107407398226697,0.0052246875684245,0.3482475045959682,0.5070432131965459,9.134120781371808e-05,1.0,0.5964067070658907,0.3572807892191789,0.3179887292642272,0.949620681250776,0.0164839608734805,0.5239769503245605,0.0195291032847829,0.0265388823119662,0.8560676235617554,0.0119633198670729,0.017170569829924,0.0307370380080616,0.0345428495674741,0.0083537083672247,0.0348209932867201,0.4879610848028256,0.0,O=c1cc(O)c1=O,0,3.378694745,O=c1cc(O)c1=O
1675,0.5736994416805572,0.9376374915507624,0.0219323422870603,0.0221520621129494,0.3515451477567154,0.0343488374602849,0.1408306157926456,0.0261611028353569,0.3489665873661751,0.4083617457563446,9.134120781371808e-05,0.8678015811392672,0.8213861923525415,0.3638428768334556,0.2052496513328722,0.8356979193923796,0.0057297577666076,0.5331294672826831,0.0464467232987912,0.061935490103266,0.8556757562298833,0.0,0.0427955372212231,0.0129087470659252,,0.0,0.1746780063872668,0.4879893809077026,0.1045528144213304,CNC(=O)CSP(=O)(S)OC,2,2.156823653,CNC(=O)CSP(=O)(S)OC
9526,0.5756371600514487,0.7401179380178133,0.0061758942180169,0.3119405988796334,0.4057705757569021,0.0,0.0112005753958477,0.0307629506335071,0.625425344342715,0.301909128395711,0.0190403006249754,1.0,0.5049650571239144,0.3570311097462734,0.1963771926343359,0.948996012507992,0.0,0.4776847452400963,0.0056033476410265,0.085352973795941,0.7179285891422628,0.0284042631115519,0.0142180665596785,0.1510536868196635,0.0239506741958061,0.0214365375398945,0.017651638685174,0.53528425990535,0.1911633586429686,c1ccc2c(c1)CCN1CCN=C1C2,1,3.491963685,c1ccc2c(c1)CCN1CCN=C1C2
11141,0.5765180132722889,0.9349793364387072,0.025127179872919,0.269626846421314,0.4570034885377882,0.0118621935246749,0.0095313341960447,0.0211200973845766,0.3489017173568657,0.4465630991301964,0.0491308074672149,1.0,0.6123709832450348,0.3584701804362544,0.1978653563774902,0.9563959795721736,0.0113612389009357,0.4698200388117408,0.0227977227420484,0.0762506896447794,0.8558591854573948,0.0276419261339603,0.0325037733504434,0.094856539227926,0.0668855020008918,0.0078247811925409,0.0348151305386407,0.4879704980333105,0.204945783815477,Cc1cccc2ncc(C(=O)NC(C)(C)C)c(=O)n12,1,3.015877582,Cc1cccc2ncc(C(=O)NC(C)(C)C)c(=O)n12
2370,0.4427732515039313,0.9392090990265556,0.0638215324927254,0.2524362909925797,0.6423458244085675,0.1328582554473507,0.0095324794285035,0.0988086045217785,0.3471488703621624,0.4053023660943669,0.2944009562249659,1.0,0.5057201538455035,0.3590430756170163,0.1381888585261869,0.95871578449537,0.0762634469363917,0.4971657285240671,0.0579048508467879,0.1316471404967074,0.8561455041486211,0.1056492984393187,0.0690667060524433,0.344341198180026,0.3641824532714835,0.0531743453209043,0.0348814982137947,0.4878918531373307,0.0,CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)O)[C@@H](C)C[C@@H]1C)[C@H]1O[C@]2(C=C[C@@H](O)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C,0,4.616511279,CCC(C(=O)O)C1OC(C(C)C(O)C(C)C(=O)C(CC)C2OC3(C=CC(O)C4(CCC(C)(C5CCC(O)(CC)C(C)O5)O4)O3)C(C)CC2C)C(C)CC1C
7326,0.5890215634409774,0.7043757117239672,0.0150636394227914,0.2829939308941324,0.3327143809122251,0.0,0.0072459266939745,0.006170181927118,0.3524241996907309,0.2150408107941639,0.0680797668843766,1.0,0.4516183269953444,0.3607513035795633,0.0790390110326216,0.9671999181391656,0.0,0.6975940357364547,0.0136671395987859,0.0264315859727644,0.5714442632771023,0.0,0.0117521186696106,0.042623743686067,0.0036267719411177,0.0,0.0183507421036412,0.5299747872980269,0.2212118119769173,CC(C)CCCC(C)NN,1,3.125728193,CC(C)CCCC(C)NN
5168,0.1118325818422039,0.7051010685137383,0.0,0.0380031959126889,0.2688426195880703,0.0,0.2092853715930527,0.0148737054128744,0.3524658694710766,,0.0537981213838794,1.0,0.4250085579077355,0.3637790667577651,0.0967954256831352,0.7563583029816078,0.0,,0.0,0.0,0.2885082486391259,0.0,0.0067960623343586,,,0.0,0.5475356834729818,0.7961527574303338,0.0,CC[As](CC)CC,2,1.848,CC[As](CC)CC
7073,0.4405166154217677,0.9378567988362396,0.00730814149132,0.0157233943507989,0.381238918548974,0.0223844605761725,0.1437065808486055,0.0313749824812918,0.3513518979668648,0.3736160145673347,0.0282712311306783,0.9083181452153106,0.6665325285124131,0.3622739516953763,0.1716248379501015,0.8234999207460424,0.0056513233957859,0.5259353336825661,0.0398556060415581,0.1125419484791783,0.8535436468587169,0.0,0.0383391649535105,0.0105399478433887,,0.0,0.1749165783533428,0.488253795488009,0.0,COP(=S)(OC)SCCSC(C)C,1,3.239526371,COP(=S)(OC)SCCSC(C)C
10603,0.5760724730367139,0.7127124268866332,0.0237217680476652,0.1177235005825155,0.3861621667186128,0.0355504021401366,0.1356452304576392,0.03061911245006,0.3490253287283913,0.4818499475618497,0.0278036837243573,1.0,0.7274672388375905,0.3624901358975235,0.1824999920628621,0.8493753797987126,0.006048062309157,0.5160735157543317,0.0306100824338643,0.0308318529378149,0.8568553811876515,0.0176865462444915,0.0385186311700538,0.0338304877830428,0.0140064392381388,0.0256424817916415,0.1745016960265195,0.4876695558158973,0.1853842424544575,CCC1OC/C(=N/OC(=O)NC)S1,1,3.532,CCC1OCC(=NOC(=O)NC)S1
6435,0.442615093972615,0.93694778027749,0.0208238484530572,0.2596857627038207,0.5212668495388678,0.0471633897729119,0.0119358694652073,0.017793156724507,0.3488800175058955,0.443837691413838,0.1170280282674176,1.0,0.5006130104310734,0.3564674210067465,0.1750153938700232,0.9462204091926516,0.0055595223406923,0.4272806676537937,0.0188933388408972,0.0,0.8569577389285932,0.0794459974689487,0.0253880941877842,0.1947795564920528,0.1641334133204789,0.0444103620818958,0.0348580899703824,0.4878631943313126,0.0,Cc1cc(C)c(C2=C(OC(=O)CC(C)(C)C)C3(CCCC3)OC2=O)c(C)c1,2,2.100723527,Cc1cc(C)c(C2=C(OC(=O)CC(C)(C)C)C3(CCCC3)OC2=O)c(C)c1
9672,0.5736073732514189,0.708125650597023,0.0262871394920722,0.2982060742534516,0.47443064215295,0.0363584774466237,0.0073475306989032,0.0238464449461334,0.3472581535189027,0.4216006580009068,0.1429506324291177,1.0,0.4999990874212144,0.3609190302472895,0.1134053350098796,0.9680047987229192,0.0059250464290919,0.5503137929639181,0.0238501463694976,0.0280895348853616,0.8558242602399763,0.0,0.0235606061361273,0.0567797521286082,0.0048356959214902,0.0,0.0348431431428903,0.4879123340322978,0.0556784151903914,CCCCCCCCCCCCCCCC(=O)NCC(=O)O,2,2.0567220180000003,CCCCCCCCCCCCCCCC(=O)NCC(=O)O
6948,0.4415099199299002,0.937854760665345,0.0104119242265286,0.0188955093701042,0.295765875021368,0.02248664393561,0.1406101505249691,0.0198974903568895,0.3512769620635886,0.4014747347481879,9.134120781371808e-05,0.8934848591797839,0.7381658060865413,0.3673425619889242,0.1917964544338254,0.8359740566743489,0.0057297577666076,0.5328628205389448,0.0311452739713726,0.0311036371654511,0.8541499995242661,0.0,0.0310809489505804,,,0.0,0.1746649989375123,0.4881448174050961,0.0,COP(=O)(SC)SC,0,3.821087541,COP(=O)(SC)SC
1838,0.1438499206017913,0.7458295165945521,0.0,0.3152948130609392,0.4564577331345699,0.0,0.0120631433650783,6.257541731269304e-05,0.3543446177064072,0.2993147128280935,0.070865272723425,1.0,0.3858734570155939,0.3564970414337945,0.1719073311466211,0.9463809740447096,0.0,0.5604095041568637,0.0,0.0,0.5968893133554823,0.0362110552496854,0.0,0.2040320682981929,0.1295366470018743,0.0090689721554932,0.0029835414421421,0.7846137815620042,0.0,Cc1cc(C)c(Cc2cc(C)c(C)cc2C)cc1C,2,1.7488785569999998,Cc1cc(C)c(Cc2cc(C)c(C)cc2C)cc1C
5294,0.5760702806080189,0.7079982532167217,0.0200676973020051,0.3714538528246046,0.3327143809122251,0.0238309007783555,0.0091070155983605,0.0196287735846886,0.347269430662997,0.4817441948530679,0.0103079165089854,1.0,0.6568006090729647,0.3588490148609201,0.161831950948488,0.9579715269128738,0.006048062309157,0.5442901603540058,0.0182072879438228,0.0308318529378149,0.8568347828530392,0.0,0.0247965550996065,0.0149057371868254,0.0036267719411177,0.0,0.0348466505185661,0.4876759547551903,0.2371430916574058,C=C(C)/C=N/OC(=O)NC,1,2.977,C=C(C)C=NOC(=O)NC
11715,0.4421557586883473,0.9378642637769145,0.0140659949721886,0.0300073628818357,0.3684224545603348,0.0336788742236962,0.1357858260143013,0.0253081867370363,0.3418013966388298,0.441141632537108,9.134120781371808e-05,0.8564544363662031,0.7407955828978336,0.3604392657885118,0.2080476883948691,0.8681952191754349,0.0075394442534882,0.5344696602564543,0.0162856270541118,0.0768956101328835,0.8545981825617398,0.0,0.0375368382329436,,,0.0,0.2040105737595209,0.4881261930833989,0.0,C=CP(=O)(OCCCl)OCCCl,2,2.371778504,C=CP(=O)(OCCCl)OCCCl
7046,0.6057694790901114,0.7458806077071928,0.0285199627862784,0.3350531708366313,0.3999486001488405,0.0126340903972739,0.0109180933305108,0.0304988371985796,0.3473239903469914,0.3720072150537584,9.134120781371808e-05,1.0,0.6394177607496917,0.3572354895005781,0.1935738794898251,0.9500563351832662,0.0058540170600438,0.5186838058143557,0.0258759720550995,0.0616637058756298,0.7428626672361988,0.0094099417609976,0.0311647168576369,0.0716843065406138,0.0345428495674741,0.0060459814369954,0.034735523361668,0.4883116201413342,0.3425840244406712,CN(C)N=Nc1ccccc1C(=N)O,1,3.535615065,CN(C)N=Nc1ccccc1C(=N)O
2374,0.9956566631674232,0.959922926692926,0.0423484233654664,0.2341742133764864,0.5734809383273517,0.09438421971566,0.0108588655951317,0.0532273314223477,0.3488290476872809,0.4101271019989583,0.1336576122056584,1.0,0.5597018123509394,0.3575771981922953,0.1769818081887343,0.9515928479774212,0.0638910547059705,0.4196169584425712,0.0384224421256801,0.1553364084170186,0.9951933066076044,0.1070600479184813,0.0484372484359992,0.2869002309073514,0.1198428433744635,0.0742681075215429,0.0608288034172152,0.4132593763024134,0.0,CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,2,2.100882951,CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C
1829,0.573615133886219,0.7102907552562583,0.0182782715414002,0.3047544337198531,0.3189883944646096,0.0237243870493498,0.0064872959171915,0.0120055346543455,0.3489075115784907,0.351222044194024,0.0379892600421372,1.0,0.6282454092083,0.3614300344863239,0.169229601555679,0.9703713006684326,0.0,0.5488940413686558,0.0165837538837305,0.0561790697707233,0.8558228271250701,0.0051802694592421,0.0181886897322673,0.0501367238684619,0.0072535438822354,0.0,0.0348149342937397,0.4879716201680751,0.1368890214145616,O=C1CCCCC(=O)N1,3,1.104249027,O=C1CCCCC(=O)N1
8230,0.4426001929676233,0.7082284965625282,0.0208238484530572,0.299830274136573,0.4746703678932172,0.0471633897729119,0.0070691864897871,0.0254887345313112,0.3488704699285824,0.3929268384882896,0.1342182483131277,1.0,0.4813937836760906,0.3610692972199558,0.1172174662388172,0.9686936099029552,0.0,0.4094983070108957,0.0188933388408972,0.0561790697707233,0.8568318616480536,0.0,0.0247606249652012,0.0793328223218026,0.0016118986404967,0.0,0.0348577851422491,0.4878635274702916,0.0,CCCCOC(=O)CCCCCCCCC(=O)OCCCC,3,1.497530269,CCCCOC(=O)CCCCCCCCC(=O)OCCCC
333,0.4437644587918685,0.9378678982296724,0.0296799224054316,0.030739530473978,0.5116303330710252,0.0557996044339642,0.1357306059297505,0.0242914070709082,0.3489656383064295,0.5707105497522238,0.046609787001216,0.8181823106763233,0.7164111339225429,0.3565310734359429,0.2501162294626556,0.8698209692550044,0.0240230122960822,0.4081664719650055,0.0304520392952712,0.0501023048547095,0.8581007732352954,0.0295157405124193,0.0632915682006469,0.1408449601885571,0.1060616138674381,0.0080127677993056,0.204019381234201,0.4877339310541492,0.0,Cc1c(Cl)c(=O)oc2cc(OP(=O)(OCC(C)Cl)OCC(C)Cl)ccc12,2,2.810713433,Cc1c(Cl)c(=O)oc2cc(OP(=O)(OCC(C)Cl)OCC(C)Cl)ccc12
6334,0.110696984456307,0.4710115853319995,0.0,0.2714226121130101,0.0971598494714073,0.0,0.1355727888761743,0.0058780490671669,0.3489240652223701,0.1684403517565874,0.0103079165089854,1.0,0.4771253656527126,0.3637770114230834,0.1150311753137374,0.8507807997617717,0.0,0.766828320800536,0.0139365313122968,0.0,0.2870375822589914,0.0,0.0053280179848159,,,0.0,0.1744982594610986,0.7962032793754379,0.0,CCS,2,1.959565907,CCS
9509,0.5788458844767554,0.7561033141383088,0.3616619489696945,0.2726355253064719,0.8369858123925389,0.375304275828019,0.0660749049941857,0.3140705153001757,0.3468282090505911,0.4958307369157932,0.3536647774287808,1.0,0.6758753386383269,0.3572272023883503,0.1980139322878591,0.949655440279065,0.3261671567804217,0.4174165160006268,0.3281334746143206,0.1972870596018577,0.8594504060424306,0.0983615535808581,0.3650479829476922,0.0,0.0,0.060285427732104,0.2040106962330202,0.4878636068665544,0.1939820196483579,CCC(C)CCCCC=CC=CC(=O)NC(CC(=O)O)C(=O)NC1C(=O)NC(c2ccc(O)cc2)C(=O)N(CCCCN)C(=O)NC(C(C)O)C(=O)NC(c2ccc(O)cc2)C(=O)NC(c2ccc(O)cc2)C(=O)NC(C(C)O)C(=O)NC(CCCNC(N)=O)C(=O)NC(CC2CNC(N)=N2)C(=O)NC(c2ccc(O)cc2)C(=O)NC(CO)C(=O)NC(c2cc(Cl)c(O)c(Cl)c2)C(=O)NC(=O)NC(CC2CNC(N)=N2)C(=O)NC(C)C(=O)NC(c2ccc(O)cc2)C(=O)OC1C,3,2.372053239,CCC(C)CCCCC=CC=CC(=O)NC(CC(=O)O)C(=O)NC1C(=O)NC(c2ccc(O)cc2)C(=O)N(CCCCN)C(=O)NC(C(C)O)C(=O)NC(c2ccc(O)cc2)C(=O)NC(c2ccc(O)cc2)C(=O)NC(C(C)O)C(=O)NC(CCCNC(N)=O)C(=O)NC(CC2CNC(N)=N2)C(=O)NC(c2ccc(O)cc2)C(=O)NC(CO)C(=O)NC(c2cc(Cl)c(O)c(Cl)c2)C(=O)NC(=O)NC(CC2CNC(N)=N2)C(=O)NC(C)C(=O)NC(c2ccc(O)cc2)C(=O)OC1C
2990,0.5740443349547018,0.9377173653590718,0.0092915536728755,0.2519067813541624,0.4764609132623806,0.0126340903972739,0.0110593763429096,0.0300259220425637,0.3555672539687917,0.3029253339290284,0.0841520155861297,1.0,0.4723012151146992,0.3571976281035351,0.1460897015636161,0.9497964868900352,0.0055595223406923,0.5402650581607447,0.0084301646881341,0.0286317194552897,0.7122590007282673,0.0253245104685748,0.0132995369071784,0.1320266412774416,0.0072535438822354,0.0398963833948746,0.0347353924575647,0.488312144983542,0.0656561913562304,OC(CCN1CCCCC1)(c1ccccc1)C1CCCC1,2,2.660598137,OC(CCN1CCCCC1)(c1ccccc1)C1CCCC1
634,0.6045482902870807,0.750976407311702,0.0241176587026663,0.3288530324072023,0.5358142005737943,0.0109284999221816,0.0120832054498983,0.0152196541332347,0.3490921358514235,0.4634655192451439,0.0103079165089854,1.0,0.5743838178327775,0.3564945451028251,0.2784634434409906,0.9462400682550706,0.0,0.4065569830234399,0.0218817909161114,0.0744410536841506,0.8580278194428852,0.0632860520528137,0.0340271674806824,0.3431202262840827,0.1408289916276006,0.0321387777590303,0.0348836130922114,0.4877825926487613,0.1377483511529665,Cc1nn(-c2ccc3cc(-c4ccccc4)c(=O)oc3c2)nc1-c1ccccc1,2,2.181179066,Cc1nn(-c2ccc3cc(-c4ccccc4)c(=O)oc3c2)nc1-c1ccccc1
940,0.4399871739986625,0.9351947885394112,0.00730814149132,0.0263265084112337,0.3160124339756102,0.0219008117552745,0.6409783517454228,0.0220742717992956,0.3524258177424206,0.3916977696649427,0.0398458590323267,1.0,0.5391124869384826,0.3637467119693299,0.1259910786570362,0.4904593710945487,0.0084974401027339,0.4698755385818761,0.0066306280418814,0.0578070073658518,0.8535448805340403,0.0,0.0197619672690067,,,0.0,0.1399247904676259,0.4882797866118584,0.0,CCO[Si](C)(C)OCC,3,1.1921205540000002,CCO[Si](C)(C)OCC
7977,0.5761085319457446,0.936464812084928,0.0249609057978186,0.1159660782594293,0.4450663280787427,0.0238309007783555,0.1357761214940297,0.0332664347112795,0.3489813786268906,0.4818916360540264,0.0663520264963169,1.0,0.68700555404444,0.3610470736554385,0.1793226886303717,0.8479606003268053,0.006048062309157,0.5295472129087404,0.0408218243206838,0.0308318529378149,0.8568402263603335,0.0379632272186041,0.0451365496660665,,0.0140064392381388,0.1181226582057636,0.1745148585436348,0.4876758002914803,0.2025719823015636,CNC(=O)O/N=C1/S/C(=N\C(C)(C)C)SC1(C)C,0,3.963,CNC(=O)ON=C1SC(=NC(C)(C)C)SC1(C)C
3983,0.608939142473292,0.7597660758127183,0.0399809972485599,0.3055678421423236,0.4891285844060109,0.0362157852837298,0.0112268900706812,0.0385983098442244,0.3473331219016191,0.3787503656117078,0.0678968903530615,1.0,0.6258391720713155,0.3570136847867146,0.1816190173823318,0.9488011263101696,0.0,0.3803815879149336,0.03627449219662,0.0524282837148027,0.8556573324843783,0.0209553208167979,0.044898897185399,0.1744195890680006,0.0749905512110429,0.0079759190435072,0.0348085299997858,0.4880051919243091,0.2168724904471921,CCCc1c(OCCCCc2nnn[nH]2)ccc(C(C)=O)c1O,2,2.69002833,CCCc1c(OCCCCc2nnn[nH]2)ccc(C(C)=O)c1O
8958,0.5815753125636498,0.740440303910994,0.0318454442882875,0.3361334715102813,0.3730193248144351,0.0366770776463699,0.0109244645498689,0.0165561746897026,0.3418197001432949,0.4353674089588481,9.134120781371808e-05,1.0,0.692850004957878,0.3572322726786163,0.2802662559586895,0.9499435461069068,0.0048868076169572,0.524464129798142,0.0288931592464215,0.0530777646239325,0.99520100133863,0.01366484520812,0.0296392438408005,0.0966308864047853,0.0239506741958061,0.0052359735152472,0.0349606256282128,0.4852863864230442,0.1049245450807799,O=Cc1cc([N+](=O)[O-])ccc1O,2,2.3204816480000003,O=Cc1cc([N+](=O)[O-])ccc1O
4961,0.5825757660552895,0.7390409244433025,0.0360498030443991,0.2598962434306158,0.3916680912161508,0.0606266353975958,0.0065301395999483,0.0484059041762167,0.3473424910455631,0.3895211851594931,0.0361190704168532,1.0,0.6829831089276884,0.3614259738722747,0.1912933475961296,0.970348736589704,0.0292837411658933,0.5033239309995212,0.0327077459097358,0.0,0.9952032384261034,0.0526132774166092,0.0439830328254837,0.0554854058182344,0.0575264994862477,0.0341798557491668,0.0350151763326949,0.4847918860677443,0.0963851602605376,O=[N+]([O-])O[C@@H]1CO[C@@H]2[C@@H](O)CO[C@H]12,2,1.978153252,O=[N+]([O-])OC1COC2C(O)COC12
2777,0.4399109464302249,0.5110963913706209,0.00365407074566,0.3447898963353905,0.2654883583347613,0.011719501361781,0.0115689966793064,0.0134201716986649,0.3250790912604955,0.3253079632878443,9.134120781371808e-05,1.0,0.512167990599307,0.3565871162381707,0.2191811315916405,0.9467996153598788,0.0,0.5170018049367379,0.0033153140209407,0.0,0.8532399189643936,0.0,0.0064019701155485,,,0.0,0.0347525343726253,0.4882404680088767,0.0,C#CCOCC#C,2,2.242060852,C#CCOCC#C
5023,0.5732456330149247,0.726440476335676,0.0250677962746689,0.2684471572819598,0.269368765127937,0.0244962839219488,0.1355727932114151,0.0231820491444072,0.3473126652411358,0.4154718705323513,0.0090066018551187,1.0,0.7486528021960762,0.3625395986438844,0.1696831239440773,0.8507848537025741,0.0119220905913562,0.5843494526018908,0.036680375711643,0.0251673370741379,0.855655127585042,0.0,0.022362828892492,0.0182557251738753,0.0145070877644708,0.0,0.1744982614412696,0.4879530013141975,0.1516380878192574,N[C@@H](CS)C(=O)O,2,1.806901045,NC(CS)C(=O)O
1561,0.5743674158089125,0.9381543677356762,0.010574239395079,0.2414879656528504,0.5296103508851008,0.0126340903972739,0.0104441923090746,0.062014344490443,0.3528056708938965,0.2776882431610887,0.12371700213695,1.0,0.4650387284517809,0.3579504131703117,0.1238407314072546,0.9534857997348868,0.0,0.5306642933133773,0.0095939368905012,0.0264315859727644,0.7121980180123472,0.0858063227990809,0.0195811798672854,0.2740753008182026,0.0729140408028952,0.0785307989750748,0.0347353825302021,0.4883120429232717,0.0920723664688361,CN(C)CCCN(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC21C,1,2.91744964,CN(C)CCCN(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC21C
3546,0.5747668843120681,0.9349715049673216,0.0104119242265286,0.2631825160175854,0.3331273529208276,0.0346731887198399,0.0040618621753568,0.0452966386740398,0.3472796716765715,0.4001076669149779,0.0103079165089854,1.0,0.5479530883725604,0.3635587030918082,0.1007565542442318,0.9801440845703694,0.0,0.4170192822542216,0.0094466694204486,0.0302896683678868,0.8565170286495506,0.0,0.0189761152695056,0.0105399478433887,,0.0,0.0348392816467691,0.4879543032792902,0.1312285944263143,CC(=O)OCC[N+](C)(C)C,2,1.767037068,CC(=O)OCC[N+](C)(C)C
9026,0.3445533947680037,0.4779311584761416,0.0,0.3040389498220834,0.0971598494714073,0.0,0.0660267055418745,6.257541731269304e-05,0.3382445661492917,0.256754670982617,9.134120781371808e-05,1.0,0.5686047385017109,0.3604394197774583,0.2279934584755404,0.9651951844175408,0.0,0.7071948766561489,0.0,0.0,0.4330065594478886,0.0,0.0053280179848159,,,0.0,0.2040017791837516,0.7907849991838298,0.0,C=CCl,2,2.096903064,C=CCl
2409,0.9965242464980352,0.9380221963627128,0.0234842336546645,0.2565267010974293,0.5436211187999102,0.06788825373661,0.0660279146483282,0.0123403846090867,0.3253531260880833,0.4772237267139464,0.0386450887513343,1.0,0.6852998360961179,0.3572319505376739,0.2582198706246528,0.9499383935903102,0.0402321334759201,0.4115073713201868,0.0213070885939548,0.024338748829441,0.9966195017109066,0.1439039721915758,0.0477040180567805,0.2428193706721668,0.1102021534088252,0.1618105179715937,0.2040017909431493,0.4131881165908252,0.0351456385089622,CC1(C)C(/C=C(\Cl)C(F)(F)F)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1,1,3.90488549,CC1(C)C(C=C(Cl)C(F)(F)F)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1
5372,0.4423444085530947,0.7521987818003619,0.0251786456580692,0.3225593739675496,0.4684425786292673,0.0480779788084048,0.0116170319057763,0.0171051647851753,0.3472833874080748,0.4037709905631882,0.0193148488112453,1.0,0.5477532620785761,0.3568511091596164,0.2673230018255416,0.9480554082066504,0.0059250464290919,0.3862069810429036,0.0228444173057236,0.048677497658882,0.8558546556963901,0.0241425808718403,0.0241853950208812,0.2686317019907382,0.1113046304522762,0.0112819549522427,0.0348457151769612,0.4879093899647625,0.0,O=C(O)Cc1ccc2c(c1)OCc1ccccc1C2=O,1,3.387176186,O=C(O)Cc1ccc2c(c1)OCc1ccccc1C2=O
11655,0.5732451473083844,0.7033589340421156,0.0139551455887883,0.2839659518299968,0.4382275618640963,0.011719501361781,0.0074279269681901,0.0200361680415343,0.352424071734993,0.2421791992761097,0.115269288895966,1.0,0.4415537506781,0.3607205348037725,0.0895417089107101,0.9670378926412136,0.0,0.4931158805780865,0.0126614105350119,0.0578070073658518,0.8532393550319131,0.0,0.0122563159920579,0.0290646233989538,,0.0,0.0347525629516779,0.4882403333085052,0.0593145532496325,CC(C)CCCCCCCCCCOCCCN,2,2.535651875,CC(C)CCCCCCCCCCOCCCN
6239,0.4422722384402948,0.7139303997440285,0.0104119242265286,0.3247381087777196,0.4357525960040398,0.0235816948864559,0.0111870073987099,0.0060968568336358,0.3491467874539649,0.4025890218098489,0.0197823962175663,1.0,0.4987154224890489,0.3572190890215092,0.2296855101147296,0.9498787439217484,0.0,0.4439748268292638,0.0094466694204486,0.0,0.8566103522296459,0.0188507852378826,0.0126092818961557,0.1630726629784415,0.0252452654658065,0.0130272794573251,0.0348393251515962,0.4879543134200784,0.0,Cc1ccc(OC(=O)Cc2ccccc2)cc1,3,1.47957531,Cc1ccc(OC(=O)Cc2ccccc2)cc1
1709,0.9956564270595212,0.7303228907204828,0.0093232249252756,0.3083039359736787,0.4979982855281288,0.0227245460207992,0.0111082584443071,0.0439419983776182,0.34915968040903,0.3482258969368371,0.0190403006249754,1.0,0.5686481594509397,0.3572292760811111,0.1975050409269225,0.9499262342302472,0.0,0.4758512970405968,0.008458899804242,0.1918360949353306,0.9951926123782618,0.0261458908480025,0.0266001322934885,0.181012205465693,0.01864013231114,0.023910046043917,0.0608287819401226,0.4132595759486714,0.1165267468823017,O=C(CCCN1CCN(c2ccccc2)CC1)c1ccc(F)cc1,2,2.773407419,O=C(CCCN1CCN(c2ccccc2)CC1)c1ccc(F)cc1
10971,0.5958498642282575,0.715823562030695,0.0150636394227914,0.3434870255667794,0.3004116429590775,0.0126340903972739,0.0081338122112266,0.0151116332820453,0.352683669048171,0.3312470585915229,0.0202398209351513,1.0,0.6427417031325725,0.3597176553879825,0.1663594084848004,0.9624083828832698,0.0,0.4910234753978487,0.0136671395987859,0.0271096853185327,0.7341767296864836,0.0146520146520146,0.0193370594592232,0.0213118718430335,,0.0123853630920276,0.0347353362778843,0.4883121882612354,0.3203762399644971,Cc1ccn(CO)n1,2,1.832245624,Cc1ccn(CO)n1
11131,0.4396881385065967,0.935192583590578,0.00365407074566,0.0249889495887108,0.2707471917108931,0.0109504058776372,0.6409830585435321,0.0212208728013253,0.3524658694710765,0.3183587788438404,0.0194127084299832,1.0,0.6279282986612231,0.3673312845284238,0.1716624665978781,0.4902352149776371,0.0082557247140177,0.4531473889030897,0.0033153140209407,0.0551791398313223,0.8531282517471732,0.0,0.0185946185520653,,,0.0,0.2040017819030657,0.4882901544062493,0.0,CO[Si](C)(C)CCl,2,1.965891256,CO[Si](C)(C)CCl
9154,0.5752626480614993,0.9377750541700076,0.0322334171301886,0.262757245506494,0.5179706200145215,0.0362157852837298,0.0117704646885801,0.0209140110238597,0.3488760634881754,0.4407160554914436,0.047453617061982,1.0,0.6127182829892746,0.3565816424836476,0.260131104509428,0.946951291010807,0.0114845687697843,0.419336755113357,0.0292451644187424,0.0722409202016254,0.8565913778131102,0.087916774731367,0.0390651413363053,0.292413919408697,0.1738975603272722,0.0350817486773451,0.0348465687671636,0.4879091737015758,0.1056971393923834,CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1,1,3.357334358,CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
7786,0.4426555131141807,0.7567216445425465,0.0455511787644252,0.3292248973137786,0.3356353979242673,0.0742607486384455,0.0086393834627961,0.0327795868544063,0.3468406305500508,0.5189091329692029,9.134120781371808e-05,1.0,0.6066022298048526,0.35927182599753,0.2463807785198371,0.959499387306612,0.0232830210169199,0.595736517885515,0.0413282807420843,0.0,0.8558378953917974,0.0,0.0337473796817894,,0.0575264994862477,0.0,0.0348626023996627,0.4878636467538743,0.0,O=C(O)/C(O)=C(\O)C(=O)O,3,1.392,O=C(O)C(O)=C(O)C(=O)O
10130,0.5740476377540922,0.7546485579032459,0.0085908272135236,0.2849660829765841,0.5167237032557471,0.023439002723562,0.0116507623612694,0.0210529477076623,0.3524454193064686,0.3528827946148263,0.0184810815636996,1.0,0.517219778092538,0.3568908193390724,0.2188256397090147,0.9482946819997996,0.0,0.3747134620470422,0.0077944002442484,0.0778514016840998,0.8537551863776073,0.0390496578112422,0.0203027904520192,0.3660269761556876,0.1192486314362752,0.0252880485976612,0.0347669237935096,0.488171594845413,0.0554004714785746,COc1ccc2c(c1)CCN(c1ccccc1)C2c1ccccc1OC,2,2.538375139,COc1ccc2c(c1)CCN(c1ccccc1)C2c1ccccc1OC
13041,0.5749834835594674,0.7490268158213912,0.0169639145667966,0.3276051428587956,0.4183485224576878,0.0118621935246749,0.0107649076586069,0.0159852298733252,0.3491780757564011,0.3787472370966182,0.0095658209163945,1.0,0.593374546384059,0.3573513981648286,0.2887854971236501,0.9507974946015976,0.0,0.5140674447567173,0.0153912465652556,0.0280895348853616,0.8556427807244965,0.0379818639085195,0.0197811822644053,0.1575501997881433,0.0737783374074686,0.0151794047931847,0.0348050549915396,0.4880210750520309,0.1738689077215046,O=C1CC=Cc2nc3ccccc3nc21,2,2.060994541,O=C1CC=Cc2nc3ccccc3nc21
7024,0.5748642003608173,0.9378812286691228,0.0233140006730141,0.0242834128490586,0.3686341542655977,0.0351207343328839,0.139154807051904,0.024697681564945,0.3513512087939071,0.4520211044426768,0.0205244918101572,0.861108915084351,0.7290634267370875,0.3612047537386336,0.1587648821335026,0.84173534907087,0.0066715834648809,0.5451234126396509,0.0337637614266984,0.0569930385682876,0.8541546053730192,0.0,0.0374984504896644,,0.0145070877644708,0.0,0.1745780042355751,0.4881193858967282,0.1014821758911482,COP(=O)(/N=C(\O)C(C)C)SC,2,2.625771202,COP(=O)(N=C(O)C(C)C)SC
6317,0.4401093139569927,0.7399400725137937,0.011662938696332,0.3276162953578205,0.3729123903357624,0.0243535917590549,0.0110102035571787,0.0124118755421647,0.3417751965792095,0.3811588359156266,0.0095658209163945,1.0,0.5163339811206057,0.3571988189647996,0.1900615128184775,0.9497411467640888,0.0,0.3803548018397213,0.0105817065067078,0.0,0.8535891088902606,0.0144410045370474,0.0121350782983591,0.0991158672616313,0.0239506741958061,0.0052359735152472,0.0347612889945981,0.4881968747536064,0.0,C=CCc1ccc(O)c(OC)c1,2,1.812606663,C=CCc1ccc(O)c(OC)c1
3745,0.4394216409071716,0.7055941134504594,0.008008867950672,0.2718472968083178,0.3204701572930655,0.0126340903972739,0.0078610838000841,0.0119034857091006,0.3526854176191278,0.2420399972454545,0.0482058353433089,1.0,0.4379473440926377,0.3601861597916157,0.1026018572902611,0.9644135720062378,0.0,0.6931555583526037,0.0072663924857671,0.0289035036829259,0.7110144084234875,0.0125062767852494,0.0057393292849552,0.0851659693582735,0.0048356959214902,0.0181379443109865,0.0347353014970285,0.4883122886221577,0.0,CC1CCC(CO)CC1,2,2.161486572,CC1CCC(CO)CC1
12418,0.5750424930337468,0.7539520518158354,0.0246283576476177,0.2952940449635615,0.5143348574610305,0.0354438884111308,0.0660275122593059,0.0505895732932396,0.3488800980534381,0.4691218966228958,0.0092811500413886,1.0,0.663664607761151,0.3569987032631347,0.2448148121423777,0.9488509428396869,0.0180931687805785,0.4639293339945349,0.0223451446633501,0.1631458571461484,0.8566377230007858,0.02037129732032,0.0449476271562718,0.2309337682450995,0.1483770957291805,0.0122172715355769,0.204001788589094,0.48791104468549,0.149550087185519,CN(C)C(=O)OC1N=C(c2ccccc2)c2cc(Cl)ccc2N(C)C1=O,2,1.968277427,CN(C)C(=O)OC1N=C(c2ccccc2)c2cc(Cl)ccc2N(C)C1=O
3978,0.5777926739878938,0.7464702402637455,0.0205110948356064,0.2967452734791059,0.4497092614746052,0.0111906166149052,0.0660273787440322,0.0153518278171734,0.3548288057706935,0.3878380203797548,9.134120781371808e-05,1.0,0.6797090239840643,0.3572623694297489,0.3154051298332589,0.9499750431069468,0.0,0.4749552383547661,0.0186095795693324,0.0785581194665064,0.8572684839571331,0.0363319919379275,0.033087201263149,0.1554388497088518,0.0654095241471157,0.0158965424850184,0.2040017854023313,0.4869015662968591,0.2129876317529707,Clc1ccccc1-c1nc(-c2ccncc2)no1,3,1.536019448,Clc1ccccc1-c1nc(-c2ccncc2)no1
9520,0.5744326066909682,0.9363816480846904,0.0756784576100081,0.1159541933067604,0.5605413537351132,0.0845791484179224,0.1356455278560948,0.0809385123794107,0.3468394752682021,0.4281979871509092,0.0805942736877248,1.0,0.7020244463472806,0.3572321154410132,0.2057560871992184,0.8493472104081888,0.0634126038863868,0.5200710253167387,0.0777500404087569,0.0207670701090875,0.85635986128354,0.1396502069379092,0.0801957083430748,0.1761923232961008,0.2270203098365395,0.1424450162881635,0.1745017057732976,0.4878889287606854,0.1818791624702179,CNC(CC(N)=O)C(=O)NC(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O)c1ccc(O)cc1,3,1.79023413,CNC(CC(N)=O)C(=O)NC(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O)c1ccc(O)cc1
9731,0.5755041644985106,0.935198743944792,0.0133098438211365,0.2601525331556728,0.4745865072942339,0.011719501361781,0.0112415330818939,0.0258725069857828,0.3524273196248722,0.3365959780886757,0.0689135341319223,1.0,0.5046486303188719,0.3570204050180582,0.147156795728848,0.9489388328893918,0.0,0.5067815002446427,0.0120759325443149,0.1098562105138165,0.8533601660429018,0.0248113651717811,0.0200731859007454,0.1617858309995371,0.0556857392195269,0.0121296329047162,0.0347526054159594,0.4882402589689389,0.1208086673421717,CCOC(C1=NCC(C)(C)CN1)c1ccc(C(C)C)cc1,1,3.117625278,CCOC(C1=NCC(C)(C)CN1)c1ccc(C(C)C)cc1
2339,0.4422704353294699,0.7069587368864015,0.0104119242265286,0.3202541489172326,0.3318543912398896,0.0235816948864559,0.0088271035441067,0.0127756549743119,0.3473369161609428,0.3914731892605053,0.0394734512273189,1.0,0.499055807033069,0.3591705996720771,0.1308306214778949,0.9594537934742864,0.0,0.4103316681984739,0.0094466694204486,0.0302896683678868,0.8565170315816049,0.0,0.012045256857791,0.0173136086378748,,0.0,0.0348392759698851,0.4879543779336458,0.0,CC/C=C\CCOC(C)=O,2,1.851863492,CCC=CCCOC(C)=O
9063,0.4399108501806859,0.5081305070331915,0.00365407074566,0.3421797532640138,0.2654883583347613,0.011719501361781,0.0083067012926099,0.0134201716986649,0.3415600831135748,0.2708909504175474,9.134120781371808e-05,1.0,0.4758212299714663,0.3596935511801577,0.1341610678718667,0.96196901683263,0.0,0.5021018558512536,0.0033153140209407,0.0,0.8532392075275015,0.0,0.0064019701155485,,,0.0,0.0347525333572482,0.4882404684821998,0.0,C=CCOCC=C,1,2.486718201,C=CCOCC=C
5125,0.59596232211341,0.9368266611380416,0.0283220174587778,0.2666023831412051,0.5233265262848527,0.0460870040075247,0.0660694939851879,0.0406861633553023,0.3528719099284226,0.406045392288438,0.0567350975505118,1.0,0.707864515130518,0.3567606461314074,0.239322854298305,0.9474519897668756,0.0057442031551818,0.3790751315467854,0.0256963775794256,0.0455362232165648,0.8558324395171839,0.0780986549907057,0.0596504520485288,0.1865124238068356,0.0856223703230987,0.0334125268629522,0.2040105840711425,0.4879859163536303,0.1436717128618241,CC(C)OC[C@H]1CO[C@@](Cn2cncn2)(c2cc3cc(Cl)cc(Cl)c3o2)O1,2,2.615184894,CC(C)OCC1COC(Cn2cncn2)(c2cc3cc(Cl)cc(Cl)c3o2)O1
2556,0.5736074396977304,0.937862850467837,0.0292404837783804,0.0307410753445371,0.4201347525785393,0.0567332980364574,0.1357304815831171,0.0270244273261788,0.3490704545667265,0.5697341742377834,0.0205244918101572,0.8320373104066218,0.7462686455806687,0.3592183267406642,0.1809788411266635,0.8698214121061719,0.0136280779575596,0.4661070468706056,0.0300533395592751,0.090838993786192,0.8558023995164742,0.0,0.0497412752272046,0.0134256379738498,0.0345428495674741,0.0,0.2040017865797925,0.4879583166502775,0.0746589281785193,CCNC(=O)/C(Cl)=C(\C)OP(=O)(OC)OC,0,3.866,CCNC(=O)C(Cl)=C(C)OP(=O)(OC)OC
7154,0.5735984528593157,0.7282952875534151,0.004762564579663,0.2909182377524615,0.3856652126386926,0.0,0.0109508653124291,0.006678571760182,0.3526678194224595,0.2893919498307953,0.048388711874624,1.0,0.4416789113342063,0.3572400917755246,0.1392228239840463,0.9500227401356052,0.0,0.6041424710758276,0.0043210430847147,0.0264315859727644,0.5763303354187446,0.0051802694592421,0.0065766509351428,0.0822734927151941,0.0145070877644708,0.0069812980203296,0.0174592167453726,0.535691999411247,0.0952255707445418,CCCCNC(C)c1ccccc1,1,2.692384189,CCCCNC(C)c1ccccc1
12001,0.3458215448293444,0.7500518667742214,0.0,0.2558863095032477,0.4476474713270068,0.0,0.0663124042516724,0.0049514880978393,0.352883052042266,0.3266723366930665,0.0159600610977008,1.0,0.5578543145596327,0.3569823331566505,0.327423236538047,0.948619258419692,0.0048004116184471,0.6029987492639406,0.0,0.0698350027504795,0.5934619426416329,0.0231113592555256,0.0231567154341596,0.2174708816674092,0.0947899944149648,0.012091962873991,0.2040304974117955,0.7853500625449632,0.0,Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1,3,1.63015114,Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
598,0.5741570585207441,0.9354326456862828,0.0257606049209208,0.2683579646068574,0.4661373861948843,0.0588828911346929,0.0107076679021661,0.0301213559821489,0.3472424146663315,0.4720297034887286,0.0487549317158487,1.0,0.614543317818293,0.3574375165719847,0.1980965617176822,0.9508634328409388,0.0176556469590065,0.4191569313398814,0.023372425064205,0.1195007245589503,0.8567799324077168,0.0517488247778285,0.0385716177535426,0.0818925105774307,0.056942298091203,0.0178620552442614,0.0348518622601509,0.4879041858276022,0.0642120354717948,CCC1(C)Oc2cccc(OC(=O)N(C)C(C)=O)c2O1,1,3.472930642,CCC1(C)Oc2cccc(OC(=O)N(C)C(C)=O)c2O1
8778,0.4394218101132763,0.7109937330178039,0.008008867950672,0.3142879414647359,0.3502365945512978,0.0126340903972739,0.0098087379413146,0.0119034857091006,0.3524019332721018,0.2670098878158728,0.0496900265284907,1.0,0.4381044047802315,0.3583752905285857,0.1178610781917557,0.9555628513757238,0.0,0.6060345705667869,0.0072663924857671,0.0,0.7110148850325356,0.0,0.0056557998619832,0.059901640474699,0.0036267719411177,0.0,0.0347353065946291,0.4883122720261929,0.0,CC(C)=CCCC(C)=CCO,2,1.535021105,CC(C)=CCCC(C)=CCO
11097,0.5769642537163959,0.4884415295041567,0.0094182386824758,0.2274235202926515,0.0971598494714073,0.0,0.2868959005466223,0.0162496028735326,0.3220544867382622,,9.134120781371808e-05,1.0,0.7793654527638874,0.3658833266690637,0.4284702654972617,0.7524188659330456,0.0,,0.0085451051525655,0.0,0.7230149764457001,0.0,0.0106560359696318,,,0.0,0.5826806220868389,0.5348790329743252,0.3343001506938147,N#C[SeH],0,4.025248502,N#C[SeH]
5886,0.5774392105610613,0.9412363900929608,0.0556938973455531,0.0315731262850188,0.5175744158982395,0.0679899123434873,0.1359127771167144,0.0573164954204186,0.3467519801090166,0.4490977676939213,0.0175316273635084,1.0,0.7528435446096359,0.3572646711727339,0.2334177992120585,0.8463978968173212,0.0267196045658405,0.4086728612563715,0.0535407050879114,0.0308318529378149,0.8566979155284118,0.0215575211728791,0.0767928911737262,0.0837029807218528,0.079828248546726,0.0084794420240837,0.1745499619184539,0.4878709222154708,0.2351490365900404,COC(=O)c1ccccc1S(=O)(=O)NC(=O)N(C)c1nc(C)nc(OC)n1,3,1.721972106,COC(=O)c1ccccc1S(=O)(=O)NC(=O)N(C)c1nc(C)nc(OC)n1
2380,0.5758762972070917,0.9378649655434206,0.0211682733229082,0.0212422985953507,0.4543680372014382,0.0335766908642588,0.1429066541869968,0.0234966303542498,0.3515989935369572,0.4702663161696947,0.0599066018296624,0.8739029135689004,0.6903621168580427,0.3596724646346989,0.1719291908087944,0.8269888176172274,0.006668792743928,0.4666889167528689,0.034255850290045,0.1311900963567425,0.8541236908208667,0.0144410045370474,0.0465408394252792,0.0635954583760747,0.0217606316467063,0.0031415841091483,0.1748346636118368,0.4882695077666448,0.1339132211220082,CCCc1nc(C)cc(OP(=S)(OCC)OCC)n1,1,3.0667356530000003,CCCc1nc(C)cc(OP(=S)(OCC)OCC)n1
5407,0.99565687735053,0.959869402439668,0.0399453670896098,0.2342288555880783,0.6101039219856869,0.083436615226478,0.010923338704368,0.0523551621571364,0.3488695141013984,0.4016840639925678,0.2371347934074573,1.0,0.5052340347747202,0.3575771887794831,0.1460371759510828,0.9515927842193028,0.0579660082768785,0.4195680407462079,0.0362421651909987,0.1013574721288205,0.995193338839421,0.110804599925244,0.0420042560557527,0.2893676162776412,0.0972940224621138,0.0747678556158967,0.0608288135567631,0.4132593419287338,0.0,CCCCCCCCCCCCCCCC(=O)OCC(=O)C1(O)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,1,3.301637583,CCCCCCCCCCCCCCCC(=O)OCC(=O)C1(O)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C
7521,0.5743431654156466,0.5133468683515549,0.039652408004909,0.3190884529370295,0.4170727051215954,0.0,0.0039401704190273,0.0662225388460063,0.3524254231372969,0.232665645733362,9.134120781371808e-05,1.0,0.5037534655139322,0.3638270428080596,0.0841320829935998,0.9827745187058232,0.0,0.6534201348177877,0.0359763653670012,0.286317194552897,0.5703442808258191,0.0,0.0376471659646842,,,0.0,0.0175066885327874,0.5356393972240066,0.4428987462266358,NCCNCCNCCNCCNCCN,2,2.162071289,NCCNCCNCCNCCNCCN
8448,0.5735157109581304,0.937864168961562,0.0084166353253231,0.0154101707317655,0.4342682982990905,0.0111922302880862,0.1437080739561158,0.0133573699008581,0.3516303356075629,0.3414823343465859,0.0466971620818418,0.909848944730712,0.6455216809452049,0.3574733711611235,0.1853100900328854,0.823531418412251,0.005575679745917,0.5353914069667967,0.0317738546362313,0.050048270473507,0.8531463106803299,0.0063445084526332,0.0332983387868272,0.0443917105824327,,0.0069812980203296,0.1749161261581933,0.4882764118607174,0.0732513424685695,CCCCNP(=S)(OCC)Sc1ccccc1,1,2.9843862760000004,CCCCNP(=S)(OCC)Sc1ccccc1
5729,0.5735996682763072,0.7683068881948868,0.0320394307092381,0.2834516547286603,0.5674603217893832,0.0470015930430176,0.0124990300118481,0.0384930746761916,0.349054849416296,0.4658681493745076,0.0382638082284071,1.0,0.5482649203125327,0.3561540497981749,0.2101312604174935,0.9445773538812964,0.0116425850292325,0.3753881568629434,0.029069161832582,0.1030727731394403,0.8580562679851628,0.0407350891183811,0.0383475250553334,0.4575245619171768,0.1955734778541836,0.0210400472566308,0.0348883880545034,0.487758197743784,0.0353400246389912,CCCCNCC(O)COc1ccc(-c2c(-c3ccccc3)c(=O)oc3cc(OC)ccc23)cc1,2,2.9764132610000003,CCCCNCC(O)COc1ccc(-c2c(-c3ccccc3)c(=O)oc3cc(OC)ccc23)cc1
9735,0.5752538436018912,0.7614449342724418,0.0180328193352995,0.1126173622235057,0.4764392634780473,0.0118621935246749,0.1358738673826429,0.0541457301856217,0.3488483376407358,0.4320830889330722,0.0097486974477096,1.0,0.7234609170906805,0.3574090771569535,0.2344180898097874,0.8449735790895555,0.0,0.4914997178262535,0.0265045527199583,0.1364996784949804,0.8558428444607858,0.0593261544482171,0.0462731920869352,0.1523362895339877,0.0546796674505108,0.0499467498359963,0.20400178888939,0.4879703609869197,0.1948583806276406,CN1CCN(C(=O)Cn2c(=O)sc3ccc(Cl)cc32)CC1,2,2.7067990980000003,CN1CCN(C(=O)Cn2c(=O)sc3ccc(Cl)cc32)CC1
3288,0.5751568788674006,0.7321213549984655,0.0306894435756843,0.1140734010321636,0.481670125033956,0.0471633897729119,0.1358732236303702,0.037142960201973,0.3485113063580559,0.5005181371747572,0.0103079165089854,1.0,0.685204637165764,0.3571938730935238,0.2324577869588645,0.8451121576702455,0.0117884279237596,0.4226342468634929,0.0379878234945492,0.0767787202343233,0.8567000971798809,0.0220989586662641,0.044992513559433,0.1352537344450926,0.0534730385728846,0.0241884628491329,0.1745125526739129,0.4879031135446394,0.1159834918576373,CCOCCOC(=O)C(=O)Nc1nc(-c2ccccc2)cs1,2,2.173213381,CCOCCOC(=O)C(=O)Nc1nc(-c2ccccc2)cs1
671,0.4413917477420512,0.93497665216796,0.0067578534808685,0.2026408082033136,0.2419520091259402,0.0118621935246749,0.2093928641823285,0.0085832799974594,0.3417984844211553,0.3740136023795019,0.0032532205743859,1.0,0.7179401516282651,0.363929493552205,0.5479993593595864,0.9777767807616032,0.0021269069909714,0.5413065943348978,0.0061313553995079,0.0,0.8546113704068125,0.0,0.0219915663907375,,,0.0,0.5909170503907829,0.4880213070979748,0.0,O=CC(Br)(Br)Br,1,3.448305843,O=CC(Br)(Br)Br
6204,0.6030536282334837,0.9414260765070552,0.111320493279756,0.0320194571315453,0.6366841398767842,0.0768151076857966,0.1359585424884728,0.0314481511338973,0.344956645544108,0.4716023532421494,0.0145387629168595,1.0,0.7224528848551912,0.3559288273078145,0.2787943060580457,0.8461032165480703,0.0524471222811767,0.5339227395516357,0.1070203480540937,0.024880933399369,0.8553514275424096,0.0692045141123152,0.1128046937005063,0.5148498892761693,0.2739166094730493,0.0321631946824388,0.1745611029712127,0.4878236837961425,0.2125383641669564,Nc1ccc(N=Nc2ccc(-c3ccc(N=Nc4c(S(=O)(=O)O)cc5cc(S(=O)(=O)O)c(N=Nc6ccccc6)c(O)c5c4N)cc3)cc2)c(N)c1,3,1.987113286,Nc1ccc(N=Nc2ccc(-c3ccc(N=Nc4c(S(=O)(=O)O)cc5cc(S(=O)(=O)O)c(N=Nc6ccccc6)c(O)c5c4N)cc3)cc2)c(N)c1
7242,0.5751891916155778,0.9378617425837806,0.0316316633345869,0.0307403279014766,0.4744242743712112,0.0557996044339642,0.1357305226316087,0.0180369844099845,0.3490327246822268,0.5271777531538456,0.030456396236323,0.8309790335865646,0.7467253689482197,0.357387003921971,0.2270941807550863,0.8698217646498488,0.0134780814926902,0.4260179354740027,0.0322228408254161,0.0485116829857878,0.8581290330863913,0.0484042062587787,0.0589906975054125,0.1005706184954806,0.0406773778846502,0.0165119767599663,0.2040017885255613,0.4877326318004612,0.0667301824389277,CCOP(=O)(OCC)OCn1c(=O)oc2cc(Cl)ccc21,0,3.981857422,CCOP(=O)(OCC)OCn1c(=O)oc2cc(Cl)ccc21
11210,0.5742221433676071,0.9379617975132802,0.0306973613887844,0.2555728687993445,0.5091123716985516,0.0706023924964739,0.0079022422275848,0.100789616376166,0.3489077196472249,0.4457703772087,0.0370541652294952,1.0,0.6119212032822654,0.3601781531750168,0.1642995242386184,0.964184929074113,0.0172249343843868,0.4147235174464566,0.0278515112875127,0.2279693865024615,0.8569400386727681,0.0875630909429465,0.0534689459037395,0.1510398305857551,0.0338713682756883,0.0619938062429469,0.0348649242004836,0.4878636580833154,0.1108322483211673,O=C1OC(CN2CCOCC2)CC12CC(CN1CCOCC1)OC2=O,2,2.072376135,O=C1OC(CN2CCOCC2)CC12CC(CN1CCOCC1)OC2=O
8653,0.4539171297688547,0.936780195614448,0.00730814149132,0.2681591555597497,0.464591586868411,0.0241847378744765,0.0112755912856102,6.257541731269304e-05,0.3538231323950018,0.3137642564900496,0.0574873158318387,1.0,0.4760734024146611,0.3571974869529112,0.1830682707244339,0.9497970436184804,0.0111190446813847,0.5614674984837225,0.0066306280418814,0.0,0.8674334409219403,0.0089724899003046,0.0131441358610818,0.0774527969711884,0.0029014175528941,0.0139625960406593,0.03560110134722,0.4829892006914497,0.0,CC(C)(OOC(C)(C)c1ccccc1)c1ccccc1,2,1.852178117,CC(C)(OOC(C)(C)c1ccccc1)c1ccccc1
6998,0.5756274841970825,0.7397110598149702,0.0061758942180169,0.2928133318045398,0.437157549971741,0.0,0.0660856499017171,0.0241469542906377,0.3526410769609156,0.3427197744759359,0.038731355634728,1.0,0.5946710688228142,0.3574446945372775,0.2150681752039002,0.9507641431523652,0.0,0.4777497983410361,0.0056033476410265,0.085352973795941,0.7186160350699852,0.0307832033890681,0.0258431928773947,0.1335250392966728,0.0349164124699611,0.0250985545021382,0.2040106036203676,0.535282459158874,0.1567887576631667,CCCN1CCCC1=Nc1ccc(Cl)c(Cl)c1,2,2.106939412,CCCN1CCCC1=Nc1ccc(Cl)c(Cl)c1
1684,0.4399136229345928,0.7300052864653426,0.00365407074566,0.2270823205552623,0.4654259942222088,0.011719501361781,0.209179444255608,0.0121294814454369,0.3524354168882127,0.3066780515759986,0.0943685908873014,1.0,0.4777764219356379,0.3570304210853991,0.1603750762049671,0.948979555134719,0.0,0.500470207884944,0.0033153140209407,0.0522213511292172,0.8533590848599215,0.0188198835219952,0.0124859607717268,0.209723701449865,0.0349164124699611,0.0217539019827372,0.5908965431085859,0.488240370161767,0.0,CCCCCOC(CBr)c1ccc(C2CCCC2)cc1,1,3.13266561,CCCCCOC(CBr)c1ccc(C2CCCC2)cc1
1115,0.5763213048768454,0.7438002797285027,0.0246600289000178,0.1125809458078074,0.4366890799210458,0.0237243870493498,0.1358806607562411,0.0220587149389771,0.3472788341359911,0.3913939037816805,0.0103079165089854,1.0,0.7376395802749424,0.3574127400525374,0.2808024593368666,0.8449864440715266,0.0,0.5370378282199977,0.0416048562346221,0.0302896683678868,0.8558194224584768,0.0349624134000897,0.0383874804010366,0.0960185515195729,0.0461562489979085,0.0327350975000441,0.1745175747224316,0.4879711999580597,0.1506174502291691,CC(=O)SCC(=O)/N=c1\[nH]c2ccccc2s1,1,2.823387818,CC(=O)SCC(=O)N=c1[nH]c2ccccc2s1
12070,0.5747494567993654,0.7399398802741729,0.0166234486034957,0.1184465980979382,0.3605433610111396,0.0118621935246749,0.1356452276249096,0.0168877580134758,0.3491639902596982,0.3592474957809027,0.0075075814696544,1.0,0.7409841991595086,0.3586554342178973,0.2843684839599782,0.8493598759496997,0.0,0.5456499559612877,0.0241698245361972,0.0271096853185327,0.85564180720062,0.0248015434555316,0.0261191437740684,0.0664144256040311,0.0239506741958061,0.0164641374926988,0.1745016941598728,0.4880208229095256,0.2309029550852606,O=C1CSc2ncccc2N1,2,2.199454786,O=C1CSc2ncccc2N1
11557,0.5749787241176103,0.711622385820905,0.010206061085928,0.3656460634228532,0.2987411711330998,0.0,0.0069199703001358,0.0101390340728975,0.3544878623437216,0.3208043982109927,0.0205244918101572,1.0,0.5477532620785761,0.3607011945594235,0.1837366804905151,0.9679600785362004,0.0,0.5153601423918182,0.0092598911657477,0.0542193706370654,0.7158305477958565,0.0146520146520146,0.0130755824958111,0.0365114503477506,0.0048356959214902,0.0036275888621972,0.0175933813647569,0.5353626767172573,0.3076544512811529,Cc1cnc(C)cn1,2,2.025402257,Cc1cnc(C)cn1
1474,0.5748065855363087,0.7359594842413781,0.0243235218432668,0.2858112070229616,0.386337800820086,0.0237243870493498,0.0065599233604177,0.0370573367646621,0.348907545612383,0.408895725018888,0.0205244918101572,1.0,0.6297229907129358,0.361294775156554,0.1427057773859604,0.9698896774688792,0.0,0.5590989953247696,0.0220685691708122,0.0858951583658691,0.8558471601669462,0.0161929921688284,0.0319969402296811,0.0443917105824327,0.0140064392381388,0.0110509320906706,0.0348150770798446,0.487970991264543,0.293973188000915,CC(C)CNC(=O)N1CCNC1=O,2,1.723636248,CC(C)CNC(=O)N1CCNC1=O
7760,0.4414851274622287,0.726076566336229,0.0227755893822126,0.2966497150054077,0.2406707098182033,0.0371303743192227,0.0054140335789526,0.0225914894434716,0.3472496820034606,0.3945007253657008,0.0195893969975152,1.0,0.5845240895729156,0.3622903036289867,0.1437221208032383,0.9739999401317672,0.0119837555257806,0.5337220274120336,0.0206641403710421,0.0,0.8556384513324393,0.0,0.0165734015052177,,0.0145070877644708,0.0,0.0348106611477059,0.4879984868039235,0.0,CC(=O)C(O)O,3,0.750498752,CC(=O)C(O)O
12185,0.5742300501111737,0.9379578848307032,0.0153486806943922,0.2568034520873282,0.4818802773544989,0.0353011962482369,0.0111063665046353,0.0519512653959314,0.3491358341305229,0.4023483630855109,0.0459795485655363,1.0,0.5322372747111155,0.3571633735557422,0.1551293308020883,0.9496328082030462,0.0053748415262029,0.414099047985806,0.0139257556437563,0.0286317194552897,0.8565402163168442,0.0279524919162462,0.0257566844840397,0.1123876579782262,0.0072535438822354,0.0341882144868094,0.0348414016048941,0.4879391824987661,0.0564483680999779,CN(C)CCOCCOC(=O)C1(c2ccccc2)CCCC1,2,2.381090908,CN(C)CCOCCOC(=O)C1(c2ccccc2)CCCC1
11408,0.1111927962539407,0.5120541971252168,0.0,0.1186747040970816,0.1207584510819728,0.0,0.1356495487467326,0.0116935227170212,0.6783291681542305,0.2139882102683744,9.134120781371808e-05,1.0,0.5372881108321136,0.3641207697554602,0.1885126937512048,0.8497681851426916,0.0,0.709996046868669,0.0090874804691007,0.0503346741482759,0.3003485538298389,0.0,0.005814606191552,,,0.0,0.1745017309980169,0.7968185613972423,0.0,C1CS1,1,2.5286061930000003,C1CS1
10949,0.5817141359850313,0.7547468723359518,0.0448464933985233,0.3324747498942188,0.4004295114480892,0.035762488610877,0.0055071051462043,0.020854084178623,0.3468392948480232,0.4735844446384862,0.0098403691026644,1.0,0.7545270865128632,0.3620246002604519,0.2167012894241245,0.9741982117504998,0.0109348699261143,0.4232044521987511,0.0406889244086851,0.0,0.9952012706850322,0.0283168598601346,0.0495423385732308,0.0391450452989252,0.0140064392381388,0.0138676231819384,0.0349615235922048,0.4852860103035972,0.350771916713925,Cn1c([N+](=O)[O-])cnc1COC(N)=O,2,1.769885357,Cn1c([N+](=O)[O-])cnc1COC(N)=O
2135,0.9956566348836746,0.938669557291026,0.0338882400680931,0.2575672976676099,0.5345919540147694,0.0597122281771281,0.011055426643257,0.0706484087407032,0.3491291031010053,0.4099719017333249,0.0838673447111238,1.0,0.6349452032335561,0.3571812751709527,0.1814909426117082,0.9496841879323382,0.0168314693451328,0.3823995572854372,0.0307465742353765,0.1383234420806718,0.9951931034671112,0.0901434517942061,0.0519349818699468,0.193415743222962,0.0532989092364614,0.0382834106142928,0.0608287945561298,0.4132594417209921,0.1397363272870172,CC1(C)CC2(N=C(O)N(CCCN3CCC(O)CC3)C2=O)c2cc(F)ccc2O1,2,2.715864124,CC1(C)CC2(N=C(O)N(CCCN3CCC(O)CC3)C2=O)c2cc(F)ccc2O1
9303,0.5768354297641907,0.7498501793725992,0.0398226409865595,0.2606987413418327,0.431433184529391,0.0487071835181099,0.0076656387900567,0.0452318648221607,0.3490350196089196,0.4120010666930721,0.0363019469481683,1.0,0.7078370557365538,0.3600248389044747,0.2116353811149031,0.9643357858100235,0.0243578522668197,0.4222664695045857,0.0361308166160808,0.0271096853185327,0.853833273851405,0.0835426890766274,0.0457055708013572,0.0799722170897986,0.0925901242724322,0.0367836500938856,0.034775612041695,0.4881888645025152,0.2377806310987489,N=c1ccn2c(n1)OC1C(O)C(CO)OC12,3,1.50747806,N=c1ccn2c(n1)OC1C(O)C(CO)OC12
521,0.574142201017773,0.7435250763656174,0.1176864150121736,0.2557183713928128,0.5800001030907586,0.1219106509581686,0.0074012069843745,0.1382660869649361,0.3490431974504809,0.3826243515879605,0.1642687220264961,1.0,0.6380708758096989,0.3607165503024771,0.1360554409080087,0.9669835779583856,0.0913071974955865,0.516098472049014,0.1067760995671772,0.0550633054280542,0.8557344083389977,0.0484787786546873,0.0983546479307028,0.2427015108282286,0.3639067440929438,0.0241235612534103,0.0348513402728698,0.4879843284291202,0.177642573832952,NCCC(O)C(=O)NC1CC(N)C(OC2OC(CN)CCC2N)C(O)C1OC1OC(CO)C(O)C(N)C1O,3,1.86737005,NCCC(O)C(=O)NC1CC(N)C(OC2OC(CN)CCC2N)C(O)C1OC1OC(CO)C(O)C(N)C1O
12069,0.1367821186399342,0.5340492168367037,0.0,0.3386197092019523,0.2706263042305481,0.0,0.01036331732413,6.257541731269304e-05,0.6157190817798411,0.2698067890017945,0.0095658209163945,1.0,0.3884324807853112,0.3582650455808307,0.1895388522898642,0.9550282930920057,0.0,0.6368336974968414,0.0,0.0,0.4663310957112499,0.0077704041888631,0.0,,,0.0,0.0025631285129313,0.7874441685396016,0.0,C1=CC=CCC=C1,1,3.2085780660000003,C1=CC=CCC=C1
9693,0.9956564792853893,0.7475884178339279,0.0093232249252756,0.2794751660735698,0.514300239103811,0.0227245460207992,0.0112323539002089,0.0434336085445542,0.3491447717072809,0.3378351966439489,0.0469045206894423,1.0,0.5584672441337903,0.357219113978774,0.1987384658601912,0.9499623008025848,0.0,0.4759410491041591,0.008458899804242,0.2220184669640157,0.9951927034091362,0.0476431280138984,0.0268062065253111,0.2881118030850388,0.0421384398299479,0.0280025002080666,0.0608287846473429,0.4132595623433649,0.1091263566725675,O=C(CCN1CCN2c3ccccc3CCC2C1)Cc1ccc(F)cc1,2,2.644011225,O=C(CCN1CCN2c3ccccc3CCC2C1)Cc1ccc(F)cc1
13238,0.4414225203218949,0.9679595716033904,0.0117183633880322,0.2258989339803296,0.4763353145219334,0.0235816948864559,0.0663736598524806,0.0324845663865423,0.3491194519163408,0.3793212486800537,0.038883974698345,1.0,0.6920215566217425,0.3588124134665291,0.4036451763570977,0.9569926062042124,0.0139772912511046,0.5115965997478422,0.0106319929598965,0.0517788028056728,0.8556545091789766,0.3660446683282999,0.047877057607104,,0.245743622029272,0.2613723588605256,0.204047340634339,0.4880105617956215,0.0,O=C1C2C3OC3C1C1C2C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl,0,5.693,O=C1C2C3OC3C1C1C2C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl
9265,0.4427757778849013,0.941041246031476,0.0215245749124091,0.0309005864766665,0.3879708161791968,0.0334606129678493,0.1359830034185253,0.0200579760947294,0.3457387165141334,0.3880648235582022,0.0277482026646801,1.0,0.6202602124181179,0.3570053078584721,0.2013764901976347,0.8447477965357094,0.0097643157379881,0.5179868854496174,0.0225391066970779,0.0273674705566632,0.8550188741874327,0.017094017094017,0.0240742460483383,0.0659836393778577,0.0512502846513989,0.0045344860777466,0.1745503855817398,0.4879754435808345,0.0,Cc1cc(O)cc(C)c1S(C)(=O)=O,2,2.3015920430000003,Cc1cc(O)cc(C)c1S(C)(=O)=O
11811,0.5747243744219082,0.751363792476484,0.0250717551812189,0.3141913735575825,0.4856690460704319,0.0354247838441305,0.0114028877285243,0.0162971983125401,0.3473609183321606,0.3983767131867188,0.0190403006249754,1.0,0.572232001539019,0.3570386978198586,0.2515455913489485,0.9490329960157136,0.0059250464290919,0.3940941955935775,0.0227474362888597,0.0767670325442437,0.8558855529824291,0.0381310705917118,0.0251511060817857,0.2588318640286691,0.08574622254249,0.0224422744761536,0.0348435813890128,0.4879108977268992,0.059358837193735,O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1,2,1.817037114,O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1
3695,0.4422706788626729,0.7426095845448871,0.0104119242265286,0.2538148892251495,0.4200502678167296,0.0235816948864559,0.0098394660112737,0.0122672651412479,0.3490401557264062,0.3897322386301445,0.0572127676455688,1.0,0.4877013888392812,0.3592010516920615,0.1640727619075107,0.9596056181742876,0.0,0.4122725090839891,0.0094466694204486,0.0280895348853616,0.8565469808501276,0.0936081140622547,0.0124747963728742,0.1901906954798214,0.1063581234407139,0.1062833921586124,0.0348392958278963,0.4879543365137643,0.0,CCC(=O)OC1CC2CC1C1CC=CC21,3,1.439406386,CCC(=O)OC1CC2CC1C1CC=CC21
2633,0.5887585426199566,0.9363820555875138,0.0262435915200221,0.1159670970546261,0.4350492852755503,0.0238309007783555,0.1357760853488495,0.0469794251248313,0.3489922693675527,0.4818839596680424,0.0275291355380874,1.0,0.7313716667729291,0.3612105299974544,0.1896008822249,0.8479610909301943,0.006048062309157,0.5060020614156089,0.0419855965230509,0.0924955588134447,0.8568403759812172,0.0383639224557513,0.0517687470762563,,0.0140064392381388,0.1181226582057636,0.1745148577491816,0.4876757610812003,0.287951261384907,CNC(=O)O/N=C1/S/C(=N\N(C)C)SC1(C)C,0,5.186,CNC(=O)ON=C1SC(=NN(C)C)SC1(C)C
2869,0.5755897464988673,0.941399080870586,0.0535323343692471,0.0320218594660118,0.5822905140494604,0.0881354439640544,0.1359583014913089,0.070344883404259,0.3449565832024656,0.4671605078156239,0.0145387629168595,1.0,0.6656889960215381,0.355695850010551,0.2417817226031371,0.8461032406608212,0.0355114692467968,0.4636124526779188,0.0545895368258471,0.1884265906518414,0.8553437882506515,0.0415162694328029,0.0673867592103272,0.4801773356633284,0.2457490606225614,0.0212549165256736,0.1745610888607547,0.4878236837888305,0.0664457746043239,CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)cc1,2,2.200736401,CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)cc1
608,0.4415575024434139,0.9374169574375084,0.0466517547853282,0.2376939438848823,0.549957911456972,0.0974143670362198,0.0669014310140685,0.0881954636459656,0.3524195834551941,0.4070198161532418,0.0596021272029718,1.0,0.7634243755511702,0.3607905897918524,0.3128259450458491,0.9672500686759132,0.0716376507039541,0.5286558786506179,0.0423268260268313,0.0,0.853851906642209,0.0,0.1163291111895926,0.061404695426275,0.0145070877644708,0.0,0.2041073288761344,0.4881214517811212,0.0,OC(OCC(COC(O)C(Cl)(Cl)Cl)(COC(O)C(Cl)(Cl)Cl)COC(O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl,2,2.907964082,OC(OCC(COC(O)C(Cl)(Cl)Cl)(COC(O)C(Cl)(Cl)Cl)COC(O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
5426,0.3447074568291872,0.5222801788586133,0.0,0.2926533949126977,0.2363822512865371,0.0,0.0660640056962407,0.011950590455684,0.3524158986597702,0.2581520572485402,9.134120781371808e-05,1.0,0.5686047385017109,0.3594149004400271,0.2279934584755404,0.960516476172908,0.0,0.6713211327449153,0.0,0.0514471734594843,0.4558895394828517,0.0,0.0112581581557316,,,0.0,0.2040105654047602,0.7892443107638494,0.0,ClCC=CCCl,1,3.147513058,ClCC=CCCl
10172,0.5877888038491588,0.7298744789971164,0.0213860131831588,0.3304693476623401,0.4351305052231279,0.0118621935246749,0.0109262637220373,0.0110722843636215,0.3491770878658305,0.3936793832075539,0.0097486974477096,1.0,0.6006361414182789,0.3572736064021499,0.2277524208270494,0.9501846827779328,0.0,0.5440494260120572,0.0194033871518111,0.0557414047738224,0.8556471785927062,0.0115247779118753,0.0259382131913472,0.1098577222805025,0.0160333704833553,0.0123889882138591,0.0348051470374301,0.4880206817741005,0.2219189629483893,O=C(NNCc1ccccc1)c1ccccn1,1,2.976325137,O=C(NNCc1ccccc1)c1ccccn1
6581,0.5736006108593743,0.9349777708892648,0.0115204180605316,0.2695137237060667,0.423092479684567,0.0118621935246749,0.0660273349360827,0.0176155944042869,0.3490866544006181,0.3447755442633289,0.05804606811452,1.0,0.5708779763167574,0.3572334612882339,0.1798138624447319,0.9498230612835806,0.0,0.5315799909482684,0.0104523984842226,0.0705430019935018,0.8556436159753938,0.0115556796277628,0.0181178085437031,0.0936921184458006,0.0456588129002588,0.0060459814369954,0.2040017845508742,0.4880211106465937,0.0754388171109597,CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1,1,2.696704332,CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
11226,0.4428168590271562,0.9378709120954876,0.0177200657178487,0.0307397496429177,0.5044846196825638,0.0448711045117825,0.1357305789289308,0.0067413735579888,0.3516213483429162,0.6185488254110635,0.0584224106444807,0.8279104663323646,0.5515684781732291,0.3574632357548736,0.1816819710966071,0.8698204117463523,0.007764696462892,0.4686254539098698,0.0196009410750525,0.0,0.8551882150577834,0.0126890169052664,0.034020274632636,0.148569799782968,0.0093763719393339,0.0139625960406593,0.1650821935398359,0.4881068219217569,0.0,CCCCC(CC)COP(=O)(Oc1ccccc1)Oc1ccccc1,3,1.559151952,CCCCC(CC)COP(=O)(Oc1ccccc1)Oc1ccccc1
11254,0.57919295564528,0.7551971654846369,0.040368970090461,0.3109223158277381,0.5004453998714679,0.0347723115013612,0.0087074370334296,0.0408325508944216,0.3488190661127947,0.536317414563788,0.038731355634728,1.0,0.6742939606277119,0.3592783962110146,0.2012544692546657,0.9600295478294776,0.0117614473389553,0.4293541693249489,0.0366264973689409,0.0838023212225456,0.8590189382653255,0.0430403066210836,0.0606426059763678,0.1246022896320733,0.0516223911617855,0.0212133498705123,0.0349174462202816,0.4868437596853779,0.2783868898863916,CCCCOC(=O)Nc1nc(N2CC=CCC2)cc2nc(=O)on12,3,1.64783659,CCCCOC(=O)Nc1nc(N2CC=CCC2)cc2nc(=O)on12
11379,0.5735139002897649,0.941199319148428,0.0330449929729408,0.0315776664101991,0.4526442916293395,0.0453228064925242,0.1359127239830394,0.0263843903710036,0.3465287409320901,0.4114052529642353,0.0554295461978318,1.0,0.6420013320651001,0.3572277443792094,0.1825536853384351,0.8463991584359692,0.0158740208224964,0.5440404724812757,0.0329915051813006,0.0567212543406513,0.8557314048001319,0.0109890109890109,0.0367784284249347,0.0963740545300159,0.0067842240824074,0.0060459814369954,0.1745499576576676,0.4878745273574555,0.0653017486870493,Cc1ccc(S(=O)(=O)NCCCCCC(=O)O)cc1,2,2.015910115,Cc1ccc(S(=O)(=O)NCCCCCC(=O)O)cc1
10975,0.4425647169561102,0.7073245047381828,0.0295334428630812,0.3047343240002055,0.3321336218235425,0.0489925678438977,0.0064790499435564,0.0224553625521826,0.3468280602225567,0.3965650035858927,0.0379892600421372,1.0,0.5788640637965758,0.3614184223156435,0.1576239384078101,0.9702700165802404,0.0118500928581839,0.5794974387993507,0.02679549577055,0.0561790697707233,0.8558301191025909,0.0,0.02245130665874,0.0466574788514509,0.0029014175528941,0.0,0.034856297129112,0.4878636938185846,0.0,O=C(O)CCCCC(=O)O,3,1.267147955,O=C(O)CCCCC(=O)O
9592,0.5815759857920877,0.7310378835886202,0.0274906470832755,0.2753903088449236,0.4622937085238942,0.035762488610877,0.0109303671416144,0.0177525564620984,0.3472626829568596,0.4336507231802619,0.0584224106444807,1.0,0.5780383184058853,0.3572466305806323,0.1716827458238072,0.9500539944830384,0.0108118540460491,0.4149158582433725,0.0249420807815951,0.0530777646239325,0.9952013570598998,0.0084593446035109,0.0306054323910368,0.1516152659201614,0.0274887336643547,0.0060459814369954,0.0349615280867603,0.4852861766718628,0.0630152225969541,CCCCC(CC)COC(=O)c1ccc([N+](=O)[O-])cc1,2,1.983728912,CCCCC(CC)COC(=O)c1ccc([N+](=O)[O-])cc1
3652,0.4422709219424616,0.7114820961867055,0.0104119242265286,0.3424880551802671,0.4629360563241064,0.0235816948864559,0.0114393926660844,0.0127756549743119,0.3491599733801064,0.4143548139162256,9.134120781371808e-05,1.0,0.4877382663668489,0.357077808114172,0.2372720057147391,0.9492157720992082,0.0,0.4186811591378458,0.0094466694204486,0.0265811120099755,0.8565208349518796,0.0126890169052664,0.0124875764699264,0.1512828659597824,0.0088235038151023,0.0139625960406593,0.0348393102831855,0.4879542535552097,0.0,O=C(C=Cc1ccccc1)OCC=Cc1ccccc1,2,1.798887307,O=C(C=Cc1ccccc1)OCC=Cc1ccccc1
7576,0.5732470354604231,0.7395709601826661,0.0103010748431283,0.2980386230668134,0.3209050782801613,0.0,0.0660271844048487,6.257541731269304e-05,0.3543451502614699,0.3170193901744998,0.0103079165089854,1.0,0.5922119302685604,0.3571981597615175,0.2254666570175971,0.949733267487649,0.0,0.6099015210706328,0.0093460965140712,0.0468537340731906,0.5937772623801815,0.0179449798006093,0.0116089517515532,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.2040017818194307,0.5357765686207848,0.1213130444007248,Cc1cc(Cl)ccc1N,2,2.126580653,Cc1cc(Cl)ccc1N
7544,0.5780327499349724,0.9361157164178238,0.0289396068805795,0.256412680059106,0.4437186596623816,0.0,0.0093138890729377,0.0172328358150544,0.3252448176073742,0.3804876923395304,0.0498729030598057,1.0,0.5510724074504019,0.3586461500399445,0.1717402228405084,0.957188223047182,0.0,0.5392819080763566,0.0262567123435282,0.105531890009199,0.7250127189253252,0.0063445084526332,0.0323277322044189,0.0639225883798479,0.017271424783737,0.0054076901935295,0.017872049502979,0.5347453956599669,0.3380608504677668,CC(N/C(=N\C#N)Nc1ccncc1)C(C)(C)C,1,3.067531364,CC(NC(=NC#N)Nc1ccncc1)C(C)(C)C
5633,0.5769648135110581,0.4884415295041567,0.0094182386824758,0.2802342909332228,0.0971598494714073,0.0,0.1355730196306332,6.257541731269304e-05,0.3220544867382622,0.3242698347106122,9.134120781371808e-05,1.0,0.7793654527638874,0.3658696076273082,0.3775237618064926,0.850755595643604,0.0,0.5290362839140363,0.0224816364648623,0.0,0.7230172750552419,0.0,0.0106560359696318,,,0.0,0.1744982618622022,0.5348789662828569,0.3343001506938147,N#CS,2,1.997749594,N#CS
6385,0.5890222023471556,0.7120847565690432,0.0150636394227914,0.3538628291346254,0.3204701572930655,0.0,0.0109550779402827,6.257541731269304e-05,0.3526843357688706,0.3051731901680588,0.0103079165089854,1.0,0.5299655822266747,0.3572098658746083,0.1696892192780546,0.9499029546332124,0.0,0.6037222118397034,0.0136671395987859,0.024880933399369,0.5865065512960768,0.0125062767852494,0.0119930991094139,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.0183508937699584,0.5299747414556072,0.2508309125450174,Cc1ccc(NN)cc1,1,2.668666837,Cc1ccc(NN)cc1
1031,0.4422530970387544,0.7069599847948406,0.0147667214315406,0.2999554505881446,0.3794838233348095,0.0244962839219488,0.0084845786451185,0.0112589689847476,0.3417623902434867,0.3932460259772904,0.0758871788764607,1.0,0.4720202803063509,0.3595032410118081,0.1209957500234507,0.96108430679147,0.0059250464290919,0.5803261319238893,0.013397747885275,0.0280895348853616,0.8556538390283748,0.0,0.0112365385803826,0.0280140018283259,,0.0,0.0348385546967395,0.4879530010912893,0.0,C=CCCCCCCCCC(=O)O,2,1.788354592,C=CCCCCCCCCC(=O)O
3044,0.4416399146379963,0.7670124750263215,0.0119598566875828,0.3145250688269952,0.4042432114488442,0.0109284999221816,0.0119712225127552,6.257541731269304e-05,0.3490732789093144,0.4189084691917557,0.0307410671113289,1.0,0.512167990599307,0.3563340780763614,0.2191811315916402,0.9453664116060116,0.0,0.3663962631691939,0.0108510982202187,0.0265388823119662,0.8558986658926753,0.0314488771123586,0.0126155998927555,0.1025246918215344,0.1121733866326072,0.0077408519325172,0.034816378698009,0.4879681792138242,0.0,Cc1cc(=O)c2c(C)ccc(C)c2o1,2,1.803387902,Cc1cc(=O)c2c(C)ccc(C)c2o1
2796,0.4422954153834957,0.7399367122771959,0.0140659949721886,0.296284566725417,0.4521415938254327,0.0353011962482369,0.0660692315188834,0.019454453114988,0.3491125940409251,0.3916133974729719,0.0482058353433089,1.0,0.606991595679316,0.3574575626797194,0.2050804868683269,0.9507420027883536,0.0,0.3819653030566097,0.0127619834413893,0.0500623355591832,0.8565359970462815,0.0161929921688284,0.0308318408961458,0.1254893515418849,0.0259022648753354,0.0052359735152472,0.2040105775947068,0.4879395360135699,0.0,CCCCOC(=O)CCCOc1ccc(Cl)cc1Cl,1,3.007464698,CCCCOC(=O)CCCOc1ccc(Cl)cc1Cl
6611,0.5736998795724457,0.9378575909288136,0.0255864130327203,0.0244090497894476,0.418348224640875,0.0455410677483712,0.1391446710688987,0.0444708482757416,0.3489889986209502,0.4579335468557688,0.0180546558295065,0.864199955599284,0.7325472115908216,0.3623806841141466,0.1687663528384606,0.8419577744479646,0.0067472271147498,0.5381907962076331,0.0449129864765359,0.1433738014169932,0.855712861809126,0.0,0.0503118089544677,0.0177260087169334,0.0145070877644708,0.0,0.1745783225686,0.4879730841870779,0.0718557367483463,CNC(=O)C(C)SCCSP(=O)(OC)OC,1,3.652220648,CNC(=O)C(C)SCCSP(=O)(OC)OC
8556,0.4414212018292629,0.9377255536608736,0.0104119242265286,0.2463716984064521,0.4798934864343103,0.0235816948864559,0.0113910674846436,0.0130959591914805,0.3491333635119212,0.3338639705554048,0.0758871788764607,1.0,0.4709416768125661,0.3569447267382858,0.1771816810858004,0.9485436435569558,0.0,0.3750889231501781,0.0094466694204486,0.0517788028056728,0.8556561975154207,0.0784210720351688,0.0122047563694806,0.2992008277255008,0.1126041549345043,0.0670736942482448,0.0348069538279301,0.4880094954177102,0.0,COc1ccc2c(c1)CCC1C2CCC2(C)C(=O)CCC12,2,1.909860021,COc1ccc2c(c1)CCC1C2CCC2(C)C(=O)CCC12
8404,0.5775939703730926,0.9349777101872636,0.0284882915338783,0.269627640444959,0.4241020887572646,0.011719501361781,0.0067835834170201,0.0345796643940408,0.352424218543678,0.4126210884397213,0.0491308074672149,1.0,0.6010617948757927,0.361053889383539,0.1411176794076626,0.9688109639941654,0.0,0.4093324223117808,0.0258472369389917,0.0528631719455289,0.8536020531082091,0.0126890169052664,0.0397936542687887,0.0121980016170958,0.0217606316467063,0.0024334605870882,0.0347572857973508,0.4882208671027911,0.3940112016890825,CCNc1nc(NC(C)(C)C)nc(OC)n1,1,2.716265585,CCNc1nc(NC(C)(C)C)nc(OC)n1
12895,0.5742317497866523,0.7242508414439153,0.0092915536728755,0.2965228486689371,0.2406707098182033,0.0126340903972739,0.0039488675437472,0.0307223974915232,0.352224701796586,0.2639486900605362,0.0194977253425604,1.0,0.5371460166243266,0.3636499029438897,0.0784712488852991,0.9813793106209048,0.0,0.5548284098848884,0.0084301646881341,0.0,0.7126422940906675,0.0,0.0119586346865257,,,0.0,0.0347353592003258,0.4883122693472228,0.2018520936891137,CC(O)N(C)C,2,1.877188289,CC(O)N(C)C
5485,0.442272246452333,0.7094131482774719,0.0104119242265286,0.3761030310916295,0.2680811909648863,0.0235816948864559,0.008389392690135,0.0060968568336358,0.3468741627618051,0.3955639340064946,0.0205244918101572,1.0,0.5453926297511543,0.3595185514066991,0.1524673386776728,0.9610354520044948,0.0,0.4364425803682075,0.0094466694204486,0.0302896683678868,0.856608144125744,0.0,0.0118169870183971,,0.0072535438822354,0.0,0.0348392978024934,0.4879544359552218,0.0,C=C(C)OC(C)=O,2,1.488624467,C=C(C)OC(C)=O
5354,0.5740447744793895,0.9379576267102314,0.0116946099487321,0.2568459070415761,0.4810008255430451,0.0235816948864559,0.0111194502471546,0.0375768894484511,0.3417610012925556,0.4030019284346306,0.0576803150518898,1.0,0.5020154261049309,0.3571532978433772,0.1489228486854698,0.949583344778598,0.0053748415262029,0.4107396538892152,0.0106104416228156,0.0,0.856524739752225,0.0044862449501523,0.019309340539958,0.1104735479208956,0.0072535438822354,0.0069812980203296,0.0348393262264466,0.4879541463164063,0.0600989567497559,C=CCC(CCN(CC)CC)(C(=O)OCC)c1ccccc1,1,3.1810514210000003,C=CCC(CCN(CC)CC)(C(=O)OCC)c1ccccc1
3797,0.9965232352438764,0.9361513048766328,0.0080405392030721,0.2594930515085825,0.4572936071698953,0.044449251013048,0.0660655746925946,0.0240296765840057,0.3490849241892639,0.4646522019045128,0.0171393657916745,1.0,0.7778568484809864,0.3572510000927925,0.2762630449597802,0.9501061495844708,0.0228533081695879,0.5142957360644747,0.0072951276018749,0.1051256409872374,0.9966170108750102,0.0458866077439895,0.0417710008378793,0.1445727185777994,0.0596824975372054,0.0375838293932864,0.2040105769369513,0.4131885327933919,0.0733952440753444,O=C1C(Cl)C(CCl)CN1c1cccc(C(F)(F)F)c1,2,1.932025951,O=C1C(Cl)C(CCl)CN1c1cccc(C(F)(F)F)c1
824,0.4434051392081133,0.9396292159261264,0.0215245749124091,0.0323018577716731,0.2082782778593159,0.0320905086442613,0.1359351756185659,0.0194981706829674,0.3447212664488382,0.4288361758053587,9.134120781371808e-05,1.0,0.6830028684841003,0.3674396688991274,0.1803014348581457,0.8459230431506078,0.0100431069485116,0.5570064860731557,0.0225391066970779,0.0,0.8550218700808602,0.0,0.0228430957525257,,,0.0,0.1745525945550298,0.487963712720776,0.0,CS(=O)(=O)O,2,2.144535799,CS(=O)(=O)O
12363,0.5769718630845764,0.7120946959573178,0.0197193135256042,0.1200573881340976,0.3393856085403106,0.0,0.1356455563174325,6.257541731269304e-05,0.3252550658146542,0.330936410479042,0.0073150520623366,1.0,0.653662099173727,0.3574441203733772,0.283980251408842,0.849300131157554,0.0,0.5314094214753449,0.0269786821357374,0.0462974844175864,0.7230142221336887,0.0125062767852494,0.0180380157225449,0.0777091382754388,0.0048356959214902,0.0060459814369954,0.1745016955871228,0.5348762887634554,0.2172369876633013,N#CSc1ccc(N)cc1,1,2.796476039,N#CSc1ccc(N)cc1
8229,0.4405181500890216,0.9378582351739774,0.00730814149132,0.0157209283867629,0.4329462012237289,0.0223844605761725,0.1437071809064422,0.0195771861397209,0.3513604171295382,0.3754822360788034,0.0073150520623366,0.9007721735078822,0.8248466806554736,0.3574677935728249,0.3019029713242546,0.8234934097413132,0.0056513233957859,0.5261208453134283,0.0398556060415581,0.0836238253491196,0.8535443451850266,0.0161929921688284,0.0503870228823781,0.0825005609803619,0.0239506741958061,0.0052359735152472,0.2040106212205509,0.4882537393579467,0.0,COP(=S)(OC)SCSc1ccc(Cl)c(Cl)c1,1,3.20073363,COP(=S)(OC)SCSc1ccc(Cl)c(Cl)c1
7944,0.5756231991725709,0.7399943700961695,0.0061758942180169,0.1195400073668855,0.4640695552774818,0.0,0.1355939728786144,0.017946570609046,0.3544880251344781,0.3247222807644027,0.0277482026646801,1.0,0.6030909572728901,0.3569981887698515,0.2366142583173695,0.8506988912032526,0.0,0.5193465771710012,0.0146908281101273,0.0742212046298538,0.7153720532047494,0.0286992689540778,0.0263308976503465,0.1481328814791936,0.0322225084014376,0.0112819549522427,0.2040017882956154,0.5352879395981645,0.1296641835369258,Cc1ccc(/N=C/N(C)Sc2ccc(Cl)cc2)c(C)c1,1,2.979,Cc1ccc(N=CN(C)Sc2ccc(Cl)cc2)c(C)c1
2143,0.5747726375715752,0.7627430433171174,0.0289079356281794,0.2519062260574817,0.5483423562913453,0.058740198971799,0.0117377341151845,0.0704098928028829,0.3490166360594018,0.4039079612261155,0.0554439055853811,1.0,0.5747504428164326,0.3566232528534489,0.1780331205424469,0.9470056397456728,0.0,0.3752703769753851,0.0262279772274204,0.2186167954815085,0.8565733720873815,0.0848900496824345,0.0457165987022993,0.3426911377130561,0.2801321114800383,0.0480906988419021,0.0348483150369979,0.4879169730585024,0.0891155515606735,COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC)C1OC,1,3.371908829,COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC)C1OC
2995,0.5737016309133132,0.9352091135298064,0.0188285595518517,0.2657371101463635,0.4276262963135446,0.0353011962482369,0.0109887913672912,0.019008545302206,0.3490167655912672,0.4641856945963095,0.038263808228407,1.0,0.5933521528380961,0.3572206645428961,0.1901770173772107,0.9498588607862094,0.006048062309157,0.3878031757323411,0.017083026526104,0.0832601366526176,0.8566425797567379,0.0514704013165773,0.0253320283092685,0.0884772892282439,0.0456588129002588,0.029405360275171,0.0348415628221015,0.4879387268484991,0.0723168448630238,CNC(=O)Oc1cccc2c1OC(C)(C)C2,0,4.483659438,CNC(=O)Oc1cccc2c1OC(C)(C)C2
6299,0.5741197116788499,0.7286343345714575,0.0060452503018666,0.3165027753123376,0.3754419151059954,0.0,0.0106807607741001,0.0265265607887901,0.6192056285812871,0.3014347977246743,9.134120781371808e-05,1.0,0.5049266387897957,0.3574511392502451,0.1677433953854701,0.9510923834793292,0.0,0.4761620840264147,0.0054848152870817,0.1394078112205279,0.712821060738608,0.0103605389184842,0.0140338354360216,0.0591963696329168,,0.019148600955771,0.0175076193970473,0.5355635450310032,0.2201340777398069,c1ccc(N2CCNCC2)cc1,1,2.887927935,c1ccc(N2CCNCC2)cc1
8452,0.9956566562996862,0.764657116400743,0.0386072566757061,0.2287198681910777,0.533606540062584,0.0479927268153471,0.2091795978365476,0.0547461497892543,0.3490700434874703,0.3841335257746389,0.0192231771562905,1.0,0.7116781283425335,0.3569852041939398,0.2409345412901251,0.9486451987435042,0.0117711337604367,0.5122303164569664,0.0350281065354429,0.079509350596697,0.9951935710752662,0.0278351025354884,0.0564111247209288,0.242034829418966,0.2312576487559768,0.0105804675147421,0.5908965444137632,0.4132594584219259,0.1761427140675365,CC1N=C(c2ccccc2F)c2c(ccc(N/C(O)=N/CCO)c2Br)N(C)C1=O,3,1.790807599,CC1N=C(c2ccccc2F)c2c(ccc(NC(O)=NCCO)c2Br)N(C)C1=O
1431,0.4406880361610037,0.7042521414019701,0.00730814149132,0.298606896276534,0.3660883733957653,0.023439002723562,0.0060574174217891,0.0197786656221725,0.3524254231748899,0.304027845238242,0.0779204664341822,1.0,0.4544039847809648,0.3619091912816002,0.0923510269255729,0.9728160443236564,0.0,0.5086583011443444,0.0066306280418814,0.0578070073658518,0.8539786270932609,0.0,0.0130731295817516,0.0268512759476997,,0.0,0.0347834976094692,0.4882010991461905,0.0,CCCCOC(C)OCCCC,3,1.297268644,CCCCOC(C)OCCCC
660,0.995656524603944,0.7419761923603572,0.0324749104297393,0.2581262174645383,0.5128270996969081,0.0597122281771281,0.0107148893256707,0.0466742191602733,0.3473175266492108,0.4764411247000189,0.0932501527647498,1.0,0.6211924898903263,0.3574540740182104,0.1701366872483139,0.9510165544854589,0.006048062309157,0.3798156434239739,0.0294642696790646,0.0787525733483654,0.9951928495117917,0.0362325208157994,0.0440641909946153,0.2585208074810421,0.0709186043011445,0.0318315545607834,0.0608287898785696,0.4132594764983276,0.1025684141121029,O=C(O)NN1C(CCCOc2ccc(F)cc2)CC(O)C2CCCCC21,2,2.019926534,O=C(O)NN1C(CCCOc2ccc(F)cc2)CC(O)C2CCCCC21
3150,0.5961343329100448,0.7885734405494483,0.0401314356974603,0.2974778500444499,0.6444563749307175,0.0237243870493498,0.0146868694067207,0.0265119256924755,0.3488591731988071,0.4464444494273177,9.134120781371808e-05,1.0,0.5270768748505285,0.3545664901191742,0.3527763130094162,0.9369304684758109,0.0,0.4677994035798932,0.0364109839981321,0.3563481200078096,0.8562038943036754,0.1985716306049614,0.0461447858044981,0.0,1.0,0.0735472686475972,0.0348346827000684,0.487971221351832,0.0797061401096334,O=C1c2ccccc2C(=O)c2c1ccc1c2[nH]c2ccc3c4ccc5c6c(ccc(c(=O)c3c21)c46)c1ccc2c(=O)c3ccccc3c3nn5c1c23,3,1.823211643,O=C1c2ccccc2C(=O)c2c1ccc1c2[nH]c2ccc3c4ccc5c6c(ccc(c(=O)c3c21)c46)c1ccc2c(=O)c3ccccc3c3nn5c1c23
4819,0.5735994756556886,0.7356682556834954,0.0231833567568637,0.272594161328648,0.4881825691882855,0.0362157852837298,0.0112158753919369,0.030981674195267,0.3491286600413504,0.352143240768601,0.0377045891671313,1.0,0.5470502902745141,0.3572261260708602,0.1899689200661196,0.9498815882302216,0.0060587090966886,0.3751566107761065,0.0210341049909304,0.1074915891428569,0.855656676979197,0.0145902112202397,0.0246583606861107,0.212439770127688,0.0619636999983542,0.0130272794573251,0.0348086741276926,0.4880046132408768,0.0540526665277368,COc1cccc(C(=O)CCNC(C)C(O)c2ccccc2)c1,1,2.797124831,COc1cccc(C(=O)CCNC(C)C(O)c2ccccc2)c1
1098,0.442270570158225,0.7069590525133349,0.0104119242265286,0.3019963286125979,0.3491861812274848,0.0235816948864559,0.0066925672926818,0.0127756549743119,0.3473364347149673,0.391400996223417,0.0678968903530615,1.0,0.4742502448818179,0.3612641971614724,0.1082736177748097,0.9696883825718722,0.0,0.4099112743064588,0.0094466694204486,0.0302896683678868,0.856517046816033,0.0,0.012054651828837,0.0187052529549185,,0.0,0.0348392805262953,0.4879543628839898,0.0,CCCCCCCOC(C)=O,3,1.324257755,CCCCCCCOC(C)=O
3129,0.5756163256048799,0.7487352468040547,0.0930897286169559,0.2518700664198414,0.6631840130520783,0.1414901693187357,0.0107188058784453,0.1035200897276787,0.3488887687658398,0.4674997655322672,0.054132935021373,1.0,0.658362055985982,0.3583414531234637,0.2788910627827606,0.9555340360639722,0.0719025331546836,0.4217733880624645,0.0844596900199349,0.3253162238223925,0.8582222394012166,0.0448956686467649,0.1168922163499972,0.0,0.5314875447024858,0.0405074497438378,0.0349347362049357,0.48786275876995,0.1252565040483871,O=C(OC1C(OC(=O)c2cccnc2)C(OC(=O)c2cccnc2)C(OC(=O)c2cccnc2)C(OC(=O)c2cccnc2)C1OC(=O)c1cccnc1)c1cccnc1,3,1.908833888,O=C(OC1C(OC(=O)c2cccnc2)C(OC(=O)c2cccnc2)C(OC(=O)c2cccnc2)C(OC(=O)c2cccnc2)C1OC(=O)c1cccnc1)c1cccnc1
11407,0.4422891094145487,0.7457278900506222,0.0184207921772006,0.2859512848920648,0.3993603172484958,0.0362157852837298,0.0109226827235269,0.0179377671254238,0.3491209720700222,0.4306246713284697,0.0205244918101572,1.0,0.5357348881478681,0.3572517175368671,0.1834415996734432,0.9499944973313392,0.0059250464290919,0.4151218281506441,0.0167130619062157,0.0,0.8565242645084133,0.0115556796277628,0.0182716442558274,0.0970734015958137,0.0391923478606474,0.0060459814369954,0.0348408948452306,0.4879420155191922,0.0,CC(C)COC(=O)c1ccccc1O,2,2.131464409,CC(C)COC(=O)c1ccccc1O
10101,0.996596771366481,0.9361524147486352,0.0113541439854312,0.228505589766281,0.4386921848738424,0.0434494099844974,0.2092161949005275,0.0101390340728975,0.352995943798975,0.5013203707971335,0.009205005846731,1.0,0.8455822906063832,0.3573513858869093,0.4625396526179324,0.9498626215129508,0.0176858145172782,0.5755085767857913,0.0103015391246565,0.0,0.9966646651553182,0.0534290731485759,0.0539079585017937,,0.1578272880352551,0.012526341759891,0.5909052762897554,0.4131277139085911,0.1507269510614239,Fc1c(Br)c(Cl)c2nc(C(F)(F)F)[nH]c2c1Br,0,4.799995175,Fc1c(Br)c(Cl)c2nc(C(F)(F)F)[nH]c2c1Br
5256,0.4429332358276641,0.7277532253868705,0.0171697777073972,0.2785507815566546,0.4515441689080418,0.0354438884111308,0.0089978418856851,0.012131138249959,0.3489148175616012,0.4192904765875507,0.1050527135947942,1.0,0.4863852587454007,0.3590983222269155,0.139413286768791,0.9590945969973796,0.0,0.4768635015698672,0.0155780248199565,0.0,0.8573333131910089,0.0246523367723394,0.0182543166804244,0.0876717275585149,0.0274166778706938,0.0138175164670302,0.0348667360490726,0.4879423257095846,0.0,CCCCCCCCC/C=C/CC1CC(=O)OC1=O,2,2.019,CCCCCCCCCC=CCC1CC(=O)OC1=O
12335,0.4423356410982861,0.9388788821687232,0.0184207921772006,0.1139314127149073,0.4281447612853561,0.0362157852837298,0.1359148390585064,0.0184461569584878,0.3490387596900815,0.4468460886494618,0.0083561779174827,1.0,0.6622135822300219,0.3587665680830889,0.277189459480911,0.8449925737261831,0.0114845687697843,0.4092900667822381,0.0370000538783426,0.0,0.8565216113477329,0.0273410315572811,0.0311490807032063,0.0842659027841645,0.0217606316467063,0.025650926838165,0.1745215214819321,0.4879366830395416,0.0,COC(=O)C(O)(c1cccs1)c1cccs1,2,1.965910416,COC(=O)C(O)(c1cccs1)c1cccs1
816,0.4413987033683408,0.7069581746031762,0.0067578534808685,0.3029593253853913,0.3126549543831511,0.0118621935246749,0.0068796572422179,0.0059087712177403,0.3473372024412642,0.2865260059563236,0.0678968903530615,1.0,0.4379473440926377,0.3611018928024829,0.1026018572902611,0.9687526128413416,0.0,0.5190638135356758,0.0061313553995079,0.0280895348853616,0.8556365406028321,0.0,0.0056115491765071,0.0247752386431558,,0.0,0.0348050443378135,0.4880212010012654,0.0,CCCCCCC(C)=O,2,1.742638088,CCCCCCC(C)=O
11914,0.581591420412426,0.7461341840487528,0.0441140956867713,0.1127129131068399,0.4740241195667543,0.0476246821355519,0.1358732889578301,0.0220834672677311,0.3468393709267038,0.4774505244414893,0.0103079165089854,1.0,0.7701860198257556,0.3572527771124198,0.2915288581104316,0.8451050016787297,0.0166752355407168,0.4445853485731573,0.050167920834755,0.0302896683678868,0.9952016958719204,0.0298326062315815,0.0564254430994553,0.1149155531288494,0.0729140408028952,0.0232531462657987,0.1745125533860734,0.4852850697217138,0.1806968109734268,CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1,3,1.4875441880000002,CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
4158,0.5877851702040362,0.7124753551920104,0.0199370533858548,0.3036445666462646,0.4335626465351146,0.0235816948864559,0.0106973901226737,0.0132212430095692,0.3417782551349074,0.4063473181478146,0.0482058353433089,1.0,0.5708904211081359,0.3574391778142097,0.1566327979698086,0.9509918453711462,0.0,0.3798062366933155,0.018088755589878,0.0,0.8546382097578287,0.0103605389184842,0.0255505514380505,0.0865167602401028,0.0048356959214902,0.0060459814369954,0.0348067873499927,0.4880100238751923,0.1451390943170214,CCCCCCOc1ccc(NNC=O)cc1,2,2.517972134,CCCCCCOc1ccc(NNC=O)cc1
2051,0.4413995549677256,0.940356277623756,0.0067578534808685,0.2422443306344056,0.4525250232921535,0.0118621935246749,0.010497636291855,0.0059087712177403,0.3472958869504454,0.3143207244222645,0.088330040955405,1.0,0.4296844575119268,0.3582678284637947,0.142296682997929,0.9549837863163044,0.0,0.5251452639966059,0.0061313553995079,0.0,0.8556387984987404,0.112799270201096,0.0056600798851337,0.1629157596097415,0.0510179336975878,0.1095691377360955,0.0348050687541246,0.4880211275695437,0.0,CC(=O)C=C1CCC2C13CCC(C)C(C3)C2(C)C,3,1.675626784,CC(=O)C=C1CCC2C13CCC(C)C(C3)C2(C)C
11342,0.5732451819500162,0.9356418447367868,0.0212632870801084,0.0270383126352443,0.3974153363667593,0.0328512176329117,0.6409655427251622,0.0356152379703755,0.3524254054127892,0.5148407956054208,0.0491341348384037,1.0,0.5837198373363158,0.3627014545196991,0.1211834647966482,0.4909027311845583,0.00873915549145,0.4864323178510885,0.0192920385768933,0.1131519618702685,0.8539497349928701,0.0,0.0329007805595848,,,0.0,0.1399243082223703,0.4882797866118578,0.0764538434800943,CCO[Si](CCCN)(OCC)OCC,2,2.094704648,CCO[Si](CCCN)(OCC)OCC
1883,0.5755057517162461,0.7467221190206403,0.0133098438211365,0.2795277099011918,0.5066165484239188,0.011719501361781,0.0660275457305388,0.0192565106429134,0.3526526919941918,0.3631337484163325,0.0665955756991949,1.0,0.5600343918590031,0.3570189815813752,0.2000037026748154,0.9489635961605616,0.0,0.3780056857747039,0.0120759325443149,0.0463115495032625,0.8535898741578806,0.0323411926174435,0.0260315096012227,0.2773266343560402,0.1042965949085231,0.0334963092247097,0.2040017880097189,0.488221098079603,0.1041989002974492,COc1ccc(Cl)cc1N/C(=N/C1CCCCC1)c1ccccc1C,2,2.552542897,COc1ccc(Cl)cc1NC(=NC1CCCCC1)c1ccccc1C
678,0.124933399005424,0.5145823116389243,0.0,0.2978315947643142,0.4572642522021736,0.0,0.0075136672779969,6.257541731269304e-05,0.3524254231372968,0.1974858884752586,0.191065126564613,1.0,0.3535068295882472,0.3608820995501365,0.0871267304880827,0.9678283199892878,0.0,0.7250689087998358,0.0,0.0,0.3141370049202471,0.0,0.0,,,0.0,0.0018583330254757,0.7916337941616929,0.0,CCCCCCCCCCCCCCCCCCCC,3,1.655155035,CCCCCCCCCCCCCCCCCCCC
9955,0.4414123519683399,0.705621136837015,0.0117183633880322,0.2897510696663348,0.2751511715054752,0.0235816948864559,0.0086974070701548,0.0192663674990926,0.3417810741140149,0.346422050141136,0.0090982735100735,1.0,0.5691256524531575,0.3592756655108719,0.1977937198922991,0.9598849856438366,0.0,0.5125329747021834,0.0106319929598965,0.0,0.8546307595015693,0.0089724899003046,0.0118929085526541,0.0329918196889288,,0.0069812980203296,0.0348066897134967,0.4880106423364039,0.0,O=CC=CC1CO1,1,3.199281745,O=CC=CC1CO1
3484,0.4432588556418402,0.9590869619643502,0.0670757536768344,0.0292849875474978,0.4328310910672208,0.1089969040605286,0.1358009033426892,0.0487573122897665,0.346828193455156,0.4687530754050263,0.0361230223212402,0.7568101927013481,0.6731961232042605,0.3608358742449748,0.2065290896102864,0.8680351211076193,0.0495520782620388,0.5760311840494086,0.0643810276395897,0.0280895348853616,0.8560467732749542,0.0,0.0576868670924666,0.0530841923530819,0.0111169181904751,0.0,0.1650834078999806,0.4878636913395984,0.0,O=C(O)CCC(CC(=O)O)(C(=O)O)P(=O)(O)O,2,1.778360305,O=C(O)CCC(CC(=O)O)(C(=O)O)P(=O)(O)O
3166,0.5779881687069695,0.9426955752690488,0.1474969813337555,0.0305205559878375,0.6873594350028791,0.1505586614712088,0.1360956356379005,0.1143788394162767,0.3449565405488418,0.4733539310143646,0.0362098954804283,1.0,0.7770489408961556,0.3564780839751748,0.3128781879096503,0.8450620111362003,0.0766882655441917,0.5206863531320874,0.1488730446651459,0.2164896188881066,0.8563115613566321,0.1789704384251733,0.1786673283376224,0.0,0.6160013464349232,0.0797974568159372,0.1745885090959392,0.4878236837962255,0.1745721046236703,O=S(=O)(O)c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccc(S(=O)(=O)O)cc41)-c1ccc(S(=O)(=O)O)cc1-3)c1ccc(S(=O)(=O)Nc3ccc(S(=O)(=O)CCO)cc3)cc21,3,2.007764842,O=S(=O)(O)c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccc(S(=O)(=O)O)cc41)-c1ccc(S(=O)(=O)O)cc1-3)c1ccc(S(=O)(=O)Nc3ccc(S(=O)(=O)CCO)cc3)cc21
12593,0.576966472870388,0.7407338700565266,0.0254359745838199,0.2674100925613012,0.4658311965093149,0.0252681807945478,0.011383523232036,0.0103867997195363,0.3253619586921942,0.3460415942514601,0.0372471644495463,1.0,0.5453034491936465,0.3570855920058086,0.2206400497250959,0.9492364967797978,0.0,0.5034071027659504,0.0230778901240997,0.0258894014028364,0.7230527633868866,0.0231113592555256,0.0175005436321362,0.2732653442923673,0.0726556814345314,0.012091962873991,0.034744678023464,0.4882607461240764,0.0545889738992186,CCC(c1ccc(O)cc1)C(C#N)c1ccc(O)cc1,2,1.882976405,CCC(c1ccc(O)cc1)C(C#N)c1ccc(O)cc1
7910,0.595642499738146,0.9378575130692688,0.0227162057839624,0.0157235875238115,0.3992044003284138,0.0333129604983542,0.1437061056659297,0.0247453136948867,0.3513629308921437,0.3799002538669621,0.0187967514220974,0.8986806720994319,0.8382542195981108,0.3634894973667202,0.2255192793078814,0.8235003436329983,0.0056513233957859,0.4131699717249625,0.0447477595589159,0.0924969426987891,0.8557725996746286,0.0125062767852494,0.0518963315235958,0.0149057371868254,0.0072535438822354,0.0075844549636417,0.1749161502886198,0.4879935072539648,0.1781113520975518,COP(=S)(OC)SCc1nnc(C)o1,1,3.5010000000000003,COP(=S)(OC)SCc1nnc(C)o1
5890,0.5742764649765288,0.7515591700373611,0.0093232249252756,0.2981301704230053,0.5386880528304482,0.0118621935246749,0.0660276787191498,0.0378343918678129,0.3491469646034785,0.346004185440499,0.0285147803335563,1.0,0.5461118707859022,0.3571690820809487,0.2203326252570865,0.94966792894153,0.0,0.4906216331092111,0.008458899804242,0.1533368552125802,0.8556433782256314,0.0331953446842617,0.0263655508728724,0.3571247935369099,0.0637635781755269,0.0181379443109865,0.2040017899174276,0.4880209597068313,0.0918437274024635,CN(CCCN1c2ccccc2CCc2ccccc21)CC(=O)c1ccc(Cl)cc1,2,2.622180854,CN(CCCN1c2ccccc2CCc2ccccc21)CC(=O)c1ccc(Cl)cc1
12953,0.6153170093099554,0.939139489252288,0.0278944555513767,0.2414699048171919,0.5062583454889047,0.023439002723562,0.0114497752453924,0.0443290126826094,0.3413675349472321,0.385661141983399,0.0728170021624063,1.0,0.6007696603693202,0.3568880329798712,0.1960762758949121,0.9482509304313236,0.0,0.3786706075200671,0.0253084535119699,0.0959471480500043,0.8557286143634419,0.0988721038640169,0.0392763813823128,0.2595173812370613,0.1700616527906663,0.0478827026528535,0.0347656999873717,0.488177892065733,0.2026757013722812,COc1ccc2c3c1O[C@H]1[C@H](N=[N+]=[N-])CC[C@H]4[C@@H](C2)N(C)CC[C@@]341,1,3.434568904,COc1ccc2c3c1OC1C(N=[N+]=[N-])CCC4C(C2)N(C)CCC341
10373,0.5742301056318355,0.7614999289577435,0.0049367564678635,0.3130283679357319,0.5269278837353706,0.011719501361781,0.0123095299109808,0.032559387698256,0.3524379111529861,0.3412066469763956,0.0197823962175663,1.0,0.4743317225910725,0.3563625358525224,0.1979789644959291,0.9457183121897476,0.0,0.3813998665177086,0.0044790862233077,0.0286317194552897,0.853599902893705,0.0197704806794818,0.0133382347897622,0.3801342786162094,0.0947899944149648,0.0200085774776548,0.0347526623692294,0.4882402212428528,0.0444420599147023,CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1,2,2.494439913,CCC(=C(c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
10568,0.4400384208779107,0.7055484359201722,0.00365407074566,0.1180678388401443,0.2482862121429108,0.011719501361781,0.13564968810194,0.0250511189983735,0.3527111809044906,0.2700388275222293,0.0078380805283348,1.0,0.59295707174382,0.3627331972475641,0.155627544136156,0.8497539612112411,0.0,0.4897105237717485,0.0124027944900414,0.0792381778312019,0.8532273100714002,0.0,0.0122998165244918,0.0258174941318504,,0.0314158410914835,0.1745017329928926,0.488221378003815,0.0,COCC1CS1,2,1.676,COCC1CS1
8078,0.4400439499095956,0.7124625235568933,0.00365407074566,0.3287755202311447,0.3568115699228228,0.011719501361781,0.0109994861485097,0.0072497633910528,0.3417804738832272,0.3308871544781598,0.0095658209163945,1.0,0.4710602384416982,0.3572119212868631,0.1856911349071873,0.949845312267314,0.0,0.3750892819509025,0.0033153140209407,0.0,0.8535869855332695,0.0103605389184842,0.0062740443330727,0.0904101117817165,0.0048356959214902,0.0060459814369954,0.034757161663082,0.4882213012330666,0.0,C=CCc1ccc(OC)cc1,2,2.080957744,C=CCc1ccc(OC)cc1
11555,0.6089359282917439,0.7310881215323879,0.0215602050713592,0.3483621328507915,0.3604645793161761,0.0,0.0109025178236394,0.0209112037520088,0.6192035587857262,0.3429666966750456,9.134120781371808e-05,1.0,0.603449119259999,0.3572618268810988,0.2622371990307353,0.950148862767597,0.0,0.6153585765078184,0.0195614302904042,0.024338748829441,0.742242448231028,0.0155408083777263,0.0266063085235994,0.0612533319278681,0.0145070877644708,0.0094147586074179,0.0195465323968205,0.5229658383791046,0.4552857762762193,c1ccc(-c2nnn[nH]2)cc1,2,1.885825617,c1ccc(-c2nnn[nH]2)cc1
5009,0.4422695548446822,0.7265060442718111,0.0104119242265286,0.2899756508597476,0.3657742701286567,0.0235816948864559,0.0088345415309479,0.0127756549743119,0.3490427777264887,0.392162514231733,0.0496900265284907,1.0,0.4796836786201938,0.3591705979291396,0.1236183824113024,0.9594537705177196,0.0,0.4108803749043552,0.0094466694204486,0.0,0.8565194240372326,0.0,0.0122759377721564,0.0305499699643194,0.0145070877644708,0.0,0.0348392691131043,0.4879543657917911,0.0,CC/C=C\CCOC(=O)C(C)C,3,1.532122218,CCC=CCCOC(=O)C(C)C
4098,0.5773381136341411,0.934992470448156,0.1744967240048298,0.2704557898239121,0.7284814989673989,0.1556096174030781,0.011904520954411,0.1900300162665091,0.3488723954012439,0.42302323374853,0.2446377726360676,1.0,0.6341452271091607,0.3566594549906864,0.1770962593403104,0.9472061775909576,0.1195557634637822,0.4954967603196982,0.1583197140855946,0.3250798684724418,0.857354594922945,0.0909913727704076,0.1826986115028776,0.0,0.0,0.0665860596814138,0.0349134016893068,0.4879708538304171,0.2231041159820676,CCNC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(COC(C)(C)C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1,1,3.491167969,CCNC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(COC(C)(C)C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1
11111,0.9965220679643624,0.934969698303022,0.008008867950672,0.2730097142868586,0.2419520091259402,0.045221147885647,0.0036438287248953,0.0181470134845515,0.3522354774096073,0.4723107037395004,0.009205005846731,1.0,0.7369138499073417,0.3639881684454966,0.1859445855491177,0.982810037639402,0.0126884007792205,0.6931784174538637,0.0072663924857671,0.0,0.9966137495050228,0.0,0.0219915663907375,,,0.0,0.0608762648093734,0.4131888290092587,0.0,OCC(F)(F)F,1,2.742490767,OCC(F)(F)F
6768,0.573258335381688,0.746339073094012,0.0311249232961855,0.2964743367479478,0.473847356622462,0.0471633897729119,0.0660680711526504,0.0122564220680477,0.3472516943325189,0.4687065553433179,9.134120781371808e-05,1.0,0.7192818831763117,0.3572542750271227,0.3163535267349257,0.9500131419140078,0.011973108738249,0.4506551186728307,0.0282394353549684,0.0485116829857878,0.8569475290092644,0.025602933929826,0.0422995863046438,0.1845868701026319,0.099306320375694,0.0112819549522427,0.2040105791937435,0.4878630737201785,0.0506644080914548,NC(=O)Oc1ccccc1C(=O)Oc1cc(Cl)ccc1Cl,2,2.1154574,NC(=O)Oc1ccccc1C(=O)Oc1cc(Cl)ccc1Cl
6021,0.4550740509562232,0.9363681889077354,0.011662938696332,0.2682702349772815,0.3572683526100558,0.0250993269099694,0.0110075370126303,0.0053770360305218,0.3525328864759322,0.3050422630785175,0.0287893285198262,1.0,0.5166354281350026,0.357197571000698,0.1736025978597336,0.9497979986043582,0.0055595223406923,0.6029424951295335,0.0105817065067078,0.0,0.8549304153700031,0.0044862449501523,0.0117474612307957,0.0392661070671372,,0.0069812980203296,0.0356772161719525,0.4824984785204058,0.0,CC(C)(OO)c1ccccc1,1,2.600331315,CC(C)(OO)c1ccccc1
7111,0.99618236503729,0.9363302475301756,0.00365407074566,0.2584371550641594,0.2960039896622891,0.0443065588501541,0.066024496481885,0.0191169944685209,0.3524488726047733,0.4858073630773075,0.0174139139779444,1.0,0.8283932227563401,0.3639867043496958,0.2297628118633753,0.982329917577491,0.0116524056913483,0.5554408787570995,0.0033153140209407,0.0311036371654511,0.9959687018599852,0.0,0.0283236228464902,,,0.0,0.2040017816576009,0.4131649302140435,0.0,COC(F)(F)C(F)Cl,3,1.461641257,COC(F)(F)C(F)Cl
7914,0.6057692705396323,0.7296047089494935,0.0281280310378273,0.3485713881980158,0.3993929781233188,0.0118621935246749,0.010915560885445,0.0253462621261222,0.3473235654288896,0.3692827031250195,9.134120781371808e-05,1.0,0.6394177607496917,0.3572443586258889,0.1935738794898251,0.9500557893797762,0.0058633814946676,0.5183426172845964,0.0255203749932651,0.0860024547050709,0.8556450600465221,0.0094099417609976,0.0311271885581947,0.0912074114891395,0.0190096627068851,0.0060459814369954,0.034805168071209,0.4880206149546411,0.3422075565773075,CN(C)/N=N/c1ccc(C(N)=O)cc1,1,3.551,CN(C)N=Nc1ccc(C(N)=O)cc1
3172,0.573245581780949,0.9400694227642148,0.0238167818048654,0.0303418772802666,0.3013474768376334,0.0208265225705754,0.1359636425814773,0.0263105542702131,0.3468989087959505,0.3655994067535715,0.0184810815636996,1.0,0.7096246982742368,0.362010113293136,0.156463059626581,0.8451523850236552,0.0097643157379881,0.5121300087024381,0.024618810725382,0.0264315859727644,0.8550161385101627,0.026917469700914,0.0243582382569566,0.0307370380080616,,0.0758445496364175,0.1745494711934737,0.4879910600528706,0.1358550063820413,NC1CCS(=O)(=O)C1,3,1.130894716,NC1CCS(=O)(=O)C1
4489,0.5753421634124931,0.7360914533976228,0.014204556701439,0.2683081263034053,0.3906769063488693,0.0,0.011011829489617,0.0120693226691733,0.3491497060690898,0.2982263694575922,0.0374300409808614,1.0,0.5055086404785324,0.3572067377140207,0.1825905495145116,0.9498533053340916,0.0,0.6021409259857813,0.012887699574361,0.0804105222609625,0.6019190462003308,0.030314649776419,0.0124225205198564,0.1178186897129749,0.0512502846513989,0.0326322248584947,0.0176227032780804,0.5353476725370658,0.1798699092068222,CC1NC(=N)CC1c1ccccc1,1,2.617916019,CC1NC(=N)CC1c1ccccc1
8085,0.1233988201385887,0.511701686997529,0.0,0.2991219828364825,0.364918723312859,0.0,0.0071445967899145,6.257541731269304e-05,0.3524254231335832,0.1876615927943429,0.1152692888959659,1.0,0.3506146009346766,0.360980621836101,0.0822997648100724,0.9683101930897764,0.0,0.7280011602502948,0.0,0.0,0.3123784703249453,0.0,0.0,,,0.0,0.0017670519171489,0.7917915178840413,0.0,CCCCCCCCCCCC,3,1.231273216,CCCCCCCCCCCC
981,0.5740449122532978,0.7076113642805675,0.0308161285852847,0.2988151185928797,0.4834246914559901,0.0489925678438977,0.0071723103560711,0.0472565970263218,0.3468281064868611,0.3998057020772547,0.124001673011956,1.0,0.5185423525733638,0.3609919124275921,0.1164600741438154,0.9683680038737358,0.0118500928581839,0.5428306916872772,0.0279592679729171,0.0572634389105794,0.8558316143109835,0.0,0.0298358392163107,0.0636381491038182,0.0024178479607451,0.0,0.034856430403244,0.4878636938192805,0.059826428542754,CCCCCCCCCCCCN(CCC(=O)O)CCC(=O)O,3,1.517786948,CCCCCCCCCCCCN(CCC(=O)O)CCC(=O)O
5077,0.5888007686644878,0.9421945551102964,0.1395277024485837,0.0320178046216775,0.6547174894386854,0.1520864216263953,0.1360417887294204,0.0757496079970466,0.3449565404409907,0.4764846920025101,0.034971913519203,1.0,0.7624475610336623,0.3565252634210138,0.28396071024463,0.8460924731609661,0.0937381752786929,0.5395744433299798,0.1386325676622186,0.0497618667987381,0.8565879689010368,0.0823754240517765,0.1472452737611891,0.487024384370891,0.4101531544727773,0.0273948794588586,0.1745799027538229,0.4878236837825018,0.1274216480048183,Cc1cc(-c2ccc(N/N=C3/C(=O)c4c(N)cc(S(=O)(=O)O)cc4C=C3S(=O)(=O)O)c(C)c2)ccc1N/N=C1/C(=O)c2c(N)cc(S(=O)(=O)O)cc2C=C1S(=O)(=O)O,3,2.148569819,Cc1cc(-c2ccc(NN=C3C(=O)c4c(N)cc(S(=O)(=O)O)cc4C=C3S(=O)(=O)O)c(C)c2)ccc1NN=C1C(=O)c2c(N)cc(S(=O)(=O)O)cc2C=C1S(=O)(=O)O
7597,0.4427119366869336,0.9379385335153207,0.0275817019339258,0.2565382097164674,0.5122247161659109,0.0590255832975868,0.010572993404428,0.0313349303317389,0.3488521260564453,0.4141747242456934,0.079130109433094,1.0,0.5218117336113117,0.3580459968589881,0.1743246818530568,0.95389845757118,0.0119837555257806,0.4093098067000044,0.0250246942404051,0.0487619570549006,0.8569399844541787,0.1628975796305839,0.0303448592106245,0.1432592930135936,0.1572621230959025,0.1754112232870764,0.0348646864192305,0.4878610657884372,0.0,C/C=C\CC1=C(C)[C@@H](OC(=O)[C@@H]2[C@@H](/C=C(\C)C(=O)OC)C2(C)C)CC1=O,2,2.544007805,CC=CCC1=C(C)C(OC(=O)C2C(C=C(C)C(=O)OC)C2(C)C)CC1=O
5972,0.4413916513009508,0.5282457213098508,0.0067578534808685,0.410321541255427,0.2654883583347613,0.0118621935246749,0.0096832660636673,0.0064171610508044,0.3417752859832135,0.3413607438165729,0.0103079165089854,1.0,0.4960293228111505,0.358377171946554,0.1710030954837686,0.9555473826796966,0.0,0.5397481420228251,0.0061313553995079,0.0,0.854609998470522,0.0,0.0056505834416551,,,0.0,0.034804942882617,0.4880212867319344,0.0,CC=CC=CC=O,1,2.50573317,CC=CC=CC=O
7057,0.4414217732139629,0.9678346338359172,0.0104119242265286,0.2247264484621008,0.4537820663966485,0.0235816948864559,0.0663896224547346,0.0368267740614741,0.3490835192352786,0.3913314076192992,0.0452222863011956,1.0,0.7158552169636843,0.3601348281378203,0.4168812655938873,0.9636446749664772,0.0478467349100538,0.5307742123873583,0.0094466694204486,0.0517788028056728,0.8556566774669241,0.2152876198663559,0.0535171613043321,,0.1071078164083419,0.155677489752609,0.2040558726646715,0.4880103971371254,0.0,O=C1C(Cl)C2(Cl)C3C(Cl)OC(Cl)C3C1(Cl)C2(Cl)Cl,0,4.74963474,O=C1C(Cl)C2(Cl)C3C(Cl)OC(Cl)C3C1(Cl)C2(Cl)Cl
12566,0.4436308868103056,0.9750650559533958,0.0562639798887547,0.0226319486250528,0.5575199648874251,0.1347154968947851,0.1391569209785736,0.0575064649506541,0.3514324808537141,0.5408183497678506,0.0876824477379724,0.1338151323210166,0.6641247220151848,0.3637467080524767,0.1516505385455303,0.8417341585778281,0.0333064102134236,0.5336271653915874,0.0742299886855479,0.0497922811894459,0.8559626376724563,0.0,0.112416882719723,,,0.0,0.1745771795473817,0.4879882202907307,0.0,CCOP(=O)(OCC)SC(P(=O)(OCC)OCC)(P(=O)(OCC)OCC)P(=O)(OCC)OCC,0,4.325499537,CCOP(=O)(OCC)SC(P(=O)(OCC)OCC)(P(=O)(OCC)OCC)P(=O)(OCC)OCC
8234,0.44039957400273,0.9376482634640132,0.00730814149132,0.0192237649658664,0.3907064830490738,0.0223844605761725,0.1429883157466234,0.0124033920325368,0.3505803613094971,0.4025860250465392,0.0662196999478287,0.8890114350250582,0.7083420760541123,0.3603132088588031,0.1962618358893855,0.8269048528079582,0.0058010315657621,0.5365353415737686,0.0216806451033566,0.0258894014028364,0.8536786863589473,0.0280806185998005,0.0321644208567539,0.0716843065406138,0.0345428495674741,0.0275043384777716,0.2040209086066861,0.4882731087234228,0.0,CC1OP(=S)(Cl)OC2CCCCC12,1,3.30228041,CC1OP(=S)(Cl)OC2CCCCC12
4654,0.4395916372878032,0.740981228532964,0.016017735901344,0.264686966992812,0.4656951814336035,0.0252681807945478,0.0113963492200854,0.0103867997195363,0.3524447209060886,0.3393090725001793,0.0569382194592989,1.0,0.4760734024146611,0.3570852116782053,0.1830682707244339,0.949221226218224,0.0,0.6087817256354975,0.0145327849715342,0.0,0.712365541879266,0.0231113592555256,0.0117176654241197,0.2673478525592314,0.0855385818169762,0.012091962873991,0.0347446719936546,0.4882607461240639,0.0,CCC(c1cccc(O)c1)C(CC)c1cccc(O)c1,2,1.954840459,CCC(c1cccc(O)c1)C(CC)c1cccc(O)c1
5066,0.5736913756385367,0.7354907140865282,0.0127714325303351,0.2726121399281996,0.3722492970470132,0.0126340903972739,0.0109491836734504,0.0184566802541632,0.3525961866782907,0.306831017529911,0.0282301094585504,1.0,0.5276495012900688,0.3572431928162357,0.1547071857554833,0.9500233823556806,0.0060587090966886,0.6102975755494686,0.0115874355704818,0.0264315859727644,0.7113074812728668,0.0051802694592421,0.0119527719335657,0.0759714242132235,0.0345428495674741,0.0069812980203296,0.0347353416014915,0.4883122150218361,0.0959720035674917,CN[C@H](C)[C@H](O)c1ccccc1,1,2.551586693,CNC(C)C(O)c1ccccc1
1452,0.5769659114738601,0.7099388393221647,0.0198301629090045,0.3803050680131478,0.2930087862351803,0.0235816948864559,0.0082980584892919,0.0060968568336358,0.3253045399417018,0.4023789290245662,0.0103079165089854,1.0,0.6860345029811532,0.3595128145737617,0.2343179098463249,0.9613129333806176,0.0059250464290919,0.4550664410453097,0.0179917745730141,0.0302896683678868,0.8566094438006999,0.0,0.0175390400621543,0.0149057371868254,0.0072535438822354,0.0,0.0348393083135381,0.4879543389786245,0.1322758742772543,C=C(C#N)OC(C)=O,1,3.045714059,C=C(C#N)OC(C)=O
1985,0.5761066184922756,0.9389945125110616,0.0251786456580692,0.0205494338402233,0.4852714636423983,0.0462153613545281,0.1429097029487968,0.0527063764447742,0.3490406867814917,0.4923954318969478,0.0600894783609775,0.8772914564875384,0.7346714261094498,0.3622057898985386,0.1692159606123583,0.8270220824026325,0.0126412114032163,0.5347273875991756,0.0560693953054003,0.0572634389105794,0.8568844783916848,0.0,0.0720561896174585,0.0129087470659252,0.009937452469845,0.0,0.1748353557107391,0.4876635259968427,0.169237434745218,CCOP(=S)(OCC)N(SN(C)C(=O)ON=C(C)SC)C(C)C,1,3.093994619,CCOP(=S)(OCC)N(SN(C)C(=O)ON=C(C)SC)C(C)C
6991,0.5740448603132433,0.9379578241994876,0.0116946099487321,0.2571685190290635,0.48800593029735,0.0235816948864559,0.0111496624285164,0.0375768894484511,0.3415600831135746,0.4038253830241889,0.0474637397507181,1.0,0.502861986989046,0.357146516956505,0.1569938815351645,0.9495497443738756,0.0053748415262029,0.4128209785713995,0.0106104416228156,0.0286317194552897,0.8565249029775842,0.0044862449501523,0.0195469431839374,0.1137612913282341,0.0072535438822354,0.0069812980203296,0.0348393301226317,0.487954129865909,0.0572502388069754,C=CCC(CC=C)(C(=O)OCCN(CC)CC)c1ccccc1,2,2.32284891,C=CCC(CC=C)(C(=O)OCCN(CC)CC)c1ccccc1
5358,0.5736027572473474,0.9379248068876817,0.004762564579663,0.2637710799688041,0.5444990003523168,0.0,0.0120767665662282,6.257541731269304e-05,0.3538285932788175,0.3254390492089007,0.0569382194592989,1.0,0.4297406509385763,0.3568620562426224,0.2094254632344095,0.9481940677156808,0.0,0.5860959380537943,0.0043210430847147,0.0971404026393606,0.5934453876587414,0.0266590361447962,0.0068840952524899,0.296110714924872,0.0445956853279711,0.0260545589146503,0.0174601182889794,0.5356916999154381,0.0418001001169329,CC(C)(c1ccccc1)c1ccc(Nc2ccc(C(C)(C)c3ccccc3)cc2)cc1,2,2.168591294,CC(C)(c1ccccc1)c1ccc(Nc2ccc(C(C)(C)c3ccccc3)cc2)cc1
512,0.5746067697589059,0.9392325223647624,0.0170589283239969,0.2461472720238553,0.5120270722349971,0.0229536873580589,0.0115780539487954,0.0365214794033007,0.3472710776861527,0.3695440906011182,0.0762529319390908,1.0,0.4925127919417961,0.3568999446954401,0.1583558487961785,0.9483455311302468,0.0053748415262029,0.5193794319127221,0.0154774519135791,0.0280895348853616,0.8556453401904277,0.0089724899003046,0.0188633037954651,0.2094539837964289,0.0418587483055796,0.0139625960406593,0.0348051934001838,0.4880205852286133,0.0951565787108612,CC(C)[N+](C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)C(C)C,3,1.548426273,CC(C)[N+](C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)C(C)C
1496,0.442173959876454,0.9376468446703096,0.0140659949721886,0.028548403431982,0.3403608046865115,0.0336788742236962,0.1359079328052563,0.0124033920325368,0.3505470929950106,0.4908537955081769,0.0480128361232578,0.8524122961812662,0.7180830309184258,0.3614635613523341,0.1850722180331773,0.8695546580526888,0.006896935284726,0.5484981172848522,0.0162856270541118,0.0772654056152903,0.854657851490047,0.0207210778369684,0.0316914091954259,0.0258174941318504,0.0072535438822354,0.0114714432192021,0.2040208268353074,0.4881262478460914,0.0,CC1CC(C)OP(=O)(Cl)O1,1,2.686351632,CC1CC(C)OP(=O)(Cl)O1
10535,0.6057666540958084,0.7108561861365837,0.0110691027138304,0.3619251062019048,0.3554031574933864,0.0,0.0106763863558315,0.0193747825076058,0.3530569816419748,0.3179924749780297,9.134120781371808e-05,1.0,0.554392055248224,0.3574517727544675,0.1810553597327349,0.9510937645724384,0.0,0.518313965892463,0.010042923079686,0.0616637058756298,0.7428535298029978,0.0063445084526332,0.0197411497729376,0.0392661070671372,,0.0069812980203296,0.0193486346334811,0.5239096130561811,0.3378095345690258,CN(C)/N=N/c1ccccc1,1,2.682,CN(C)N=Nc1ccccc1
9074,0.5755134701455005,0.7136651823087,0.0096557730754765,0.3213767943883093,0.3750753326549079,0.0,0.0109377512300462,0.0191937088451067,0.619145232191965,0.2983841766120508,0.0095658209163945,1.0,0.5163339811206057,0.3572484007356313,0.1935681899357091,0.9500600167350388,0.0,0.5258669983997001,0.0087606185233742,0.0567212543406513,0.7164412663032842,0.0115247779118753,0.0133273641272123,0.0903827844603739,0.0072535438822354,0.0155848804347312,0.0176400859148988,0.5353044750985275,0.2090524022617555,c1ccc(CC2=NCCN2)cc1,2,2.125535481,c1ccc(CC2=NCCN2)cc1
10657,0.5740540545138264,0.7429805111663543,0.0190027514400522,0.2981304154621328,0.5203753606467646,0.047020697610018,0.0660275557138787,0.0519512653959314,0.3491226100051685,0.3871138781072888,9.134120781371808e-05,1.0,0.6105661954864532,0.3566329289555625,0.2237903639906632,0.9469871290762754,0.0,0.3761510475268678,0.0172410696646971,0.1058173515943765,0.8557003788133889,0.028648806663344,0.0383597125332413,0.307814722539721,0.0963777602925205,0.0212165161981425,0.2040017889705253,0.4879982340184158,0.0509149986463519,COc1ccc(/C(=C/C(=O)N2CCOCC2)c2ccc(Cl)cc2)cc1OC,2,1.998,COc1ccc(C(=CC(=O)N2CCOCC2)c2ccc(Cl)cc2)cc1OC
9979,0.5760684962426519,0.7341639707684677,0.009829964963677,0.2892764431257686,0.5033371528784097,0.0119687072536806,0.0113025571302471,0.0362996852899664,0.3524415397288255,0.3227996670736351,0.1061605622500152,1.0,0.4887196514288053,0.3570089452250891,0.1463088878455515,0.9488941044635076,0.0,0.4637660614526606,0.0089186616619672,0.0814948914008186,0.8543195176591872,0.0115247779118753,0.0206022166758619,0.1990172057649273,0.0345273902808042,0.0069812980203296,0.0347745544002602,0.4877343623503269,0.1044965696236593,CC(C)N(CCON=C1CCCCCC1=Cc1ccccc1)C(C)C,2,2.804720525,CC(C)N(CCON=C1CCCCCC1=Cc1ccccc1)C(C)C
5606,0.5742348423651233,0.9363695122119352,0.0815732694629743,0.2524475868677863,0.6495676233592511,0.1791070561847697,0.0099260947738455,0.1525862434317367,0.3417127234766335,0.4142384820977922,0.2637411076327146,1.0,0.5582185433130952,0.3583305573300954,0.1490347976285881,0.9553352045380976,0.120526848182069,0.4120188085826658,0.0740108834252257,0.1715513115922594,0.8575545385952154,0.0345881284677442,0.1011058639745474,0.4153650953865718,0.4072769616057147,0.0117461874010321,0.0349323557453939,0.4878635085448232,0.0222400166029999,CCC(=O)OC1CC(=O)OC(C)CC=CC=CC(O)C(C)CC(CC=O)C(OC2OC(C)C(OC3CC(C)(O)C(OC(=O)CC)C(C)O3)C(N(C)C)C2O)C1OC,3,1.928341968,CCC(=O)OC1CC(=O)OC(C)CC=CC=CC(O)C(C)CC(CC=O)C(OC2OC(C)C(OC3CC(C)(O)C(OC(=O)CC)C(C)O3)C(N(C)C)C2O)C1OC
2094,0.9965239389798176,0.9361546368561146,0.0228745620459629,0.2758452790058036,0.5073509663972172,0.044449251013048,0.0661335755842084,0.0161105136914139,0.3490860214331104,0.5015472000048524,0.009205005846731,1.0,0.821749466263398,0.3572645908614953,0.3583265971009604,0.9501173879122016,0.0177751064137734,0.558597803217384,0.0207539376088791,0.024338748829441,0.9966182379461186,0.0562251894225233,0.0609590887728376,0.1163976936956675,0.2067097701510251,0.0195076397802207,0.2040194139590822,0.4131883241261097,0.1542632358408642,O=C(Nc1c(Cl)c(Cl)c(Cl)c2nc(C(F)(F)F)[nH]c12)c1ccccc1,1,3.611291985,O=C(Nc1c(Cl)c(Cl)c(Cl)c2nc(C(F)(F)F)[nH]c12)c1ccccc1
6055,0.4422694849664657,0.7078262074038778,0.0104119242265286,0.316153191627484,0.365664597677613,0.0235816948864559,0.0096845930500109,0.0127756549743119,0.3491245705671024,0.3901650018414093,0.0394734512273189,1.0,0.4924846045054522,0.358384202272824,0.1426021339562097,0.9556048941242522,0.0,0.4148973858760374,0.0094466694204486,0.0280895348853616,0.8565176254350847,0.0,0.0123389388197893,0.031973301987738,,0.0,0.0348392684361121,0.4879543678390708,0.0,CC=CC=CCOC(=O)CCC,2,1.726231851,CC=CC=CCOC(=O)CCC
3101,0.574035395363693,0.7254534616641096,0.0060452503018666,0.120132447977964,0.339804892017283,0.0,0.1359926086817675,0.0351209186843981,0.3417807909894667,0.268211411823195,0.0192231771562905,1.0,0.6301908417243794,0.3623905242561251,0.1760506786252878,0.8437862538809205,0.0,0.5829100339774226,0.0260986692049352,0.1328859803523039,0.7119522302418051,0.0125062767852494,0.0260086848124091,0.0250683619342309,,0.0099345612458998,0.174525713172685,0.5356009515114465,0.2600509473663555,CC1CNCCN1SC=S,2,1.702208901,CC1CNCCN1SC=S
276,0.5742295514559903,0.7246491795455907,0.0012826857222035,0.2805018398210553,0.269368765127937,0.0,0.0660243293595368,0.0313162072437016,0.352449942413261,0.2361152647668672,0.0192231771562905,1.0,0.5349201913594982,0.3624251630590356,0.1119517630889669,0.975312647555198,0.0,0.5321566027698893,0.001163772202367,0.0521551727025066,0.7120082465516892,0.0,0.0120986612728982,0.0129087470659252,,0.0,0.2040017800738643,0.5355401151802935,0.174796649288298,CC(CCl)N(C)C,1,2.864864772,CC(CCl)N(C)C
10267,0.4394218101132763,0.7109937330178039,0.008008867950672,0.3142879414647359,0.3502365945512978,0.0126340903972739,0.0098087379413146,0.0119034857091006,0.3524019332721018,0.2670098878158728,0.0496900265284907,1.0,0.4381044047802315,0.3583752905285857,0.1178610781917557,0.9555628513757238,0.0,0.6060345705667869,0.0072663924857671,0.0,0.7110148850325356,0.0,0.0056557998619832,0.059901640474699,0.0036267719411177,0.0,0.0347353065946291,0.4883122720261929,0.0,CC(C)=CCC/C(C)=C\CO,2,1.535021105,CC(C)=CCCC(C)=CCO
5872,0.5759187090039359,0.9361555110635866,0.0577644054712088,0.2288570588635487,0.5454017207138404,0.0252681807945478,0.209179616734631,0.0649668179079252,0.352853517056695,0.4057401815225191,0.048388711874624,1.0,0.6748216135586321,0.3569690919913556,0.1897024486700257,0.9483692808670526,0.0,0.5398480453280388,0.0524092598911657,0.1388656266505998,0.7187668187912102,0.0331353213693585,0.0687260723243326,0.15011731180977,0.0990082849804176,0.0072551777243946,0.5908965448568889,0.4882603866670294,0.2662240370987687,CN(CC/N=C(\O)c1nc(Cl)c(N)nc1N)CCNCc1cc(C(C)(C)C)cc(Br)c1O,2,2.723359608,CN(CCN=C(O)c1nc(Cl)c(N)nc1N)CCNCc1cc(C(C)(C)C)cc(Br)c1O
6474,0.58801185329475,0.9410163679596798,0.0366198855876006,0.0319088504489647,0.5010268239193588,0.0326887160952503,0.1359211052019463,0.0328389075033806,0.3457197261101486,0.4230108059032308,0.0357384911880792,1.0,0.7108756520950535,0.3572610452747387,0.2166515019229519,0.8463194996004658,0.0099489743934044,0.5460489126065993,0.0362349814119717,0.0816021877400204,0.855725029455152,0.1053219774823723,0.0499957725475466,0.2448198400617097,0.1132857273118251,0.1221592505390228,0.2040017902036434,0.4879326688887343,0.1558924591928497,NS(=O)(=O)c1cc(C(=O)NN2CC3C4CCC(C4)C3C2)ccc1Cl,3,1.6649638169999998,NS(=O)(=O)c1cc(C(=O)NN2CC3C4CCC(C4)C3C2)ccc1Cl
3363,0.4426015461729145,0.7090035120985649,0.0208238484530572,0.2753901348293749,0.4910908911655134,0.0471633897729119,0.0086354525242984,0.0254887345313112,0.3488618927176566,0.4336264261166183,0.1167534800811477,1.0,0.4796836786201938,0.3593532801590452,0.1236183824113025,0.9601408595908276,0.0118500928581839,0.4134809100621277,0.0188933388408972,0.053162224019951,0.8568353486048925,0.0,0.0249253607281624,0.1522060053784168,0.0191754998287492,0.0,0.0348578114364153,0.4878635227107638,0.0,CCCCC(CC)COC(=O)C=CC(=O)OCC(CC)CCCC,3,1.537585114,CCCCC(CC)COC(=O)C=CC(=O)OCC(CC)CCCC
5414,0.5736081919660496,0.93988783459167,0.0434569171994694,0.0319678860525004,0.52369466586235,0.0675343970553922,0.1359164273440131,0.0430854710862648,0.3456109042343144,0.4315914421830796,0.0287893285198262,1.0,0.6934667182422515,0.3570195691534641,0.2384361606079847,0.8462609218096232,0.0271762103926169,0.3934470320561365,0.0424381746017492,0.0992820177879933,0.8560072534310967,0.0209656213887604,0.0545204777022238,0.2165433975695961,0.0563187643181104,0.012091962873991,0.2040017918775278,0.4878851472763227,0.0439696561337216,CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)NCCS(=O)(=O)O,2,2.085229399,CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)NCCS(=O)(=O)O
3210,0.4422728604856134,0.9368154050422358,0.0104119242265286,0.2507119518556114,0.4252335134154013,0.0235816948864559,0.011683929897018,0.0117588753081838,0.3253983280722451,0.3933611417242797,0.0863783023639023,1.0,0.4718317521035913,0.3564462670864292,0.1424842406038907,0.946115801349364,0.0055595223406923,0.4268509896223059,0.0094466694204486,0.0561790697707233,0.8566092957048105,0.0126354935633083,0.0122079356948036,0.0882043632719812,0.0190096627068851,0.0157079205457417,0.0348393309732946,0.4879543139933026,0.0,C#CC1(OC(C)=O)CCCCC1C(C)CC,2,2.5144852490000003,C#CC1(OC(C)=O)CCCCC1C(C)CC
8309,0.4423388209266097,0.9580187168047948,0.0295334428630812,0.2371078003834006,0.5258247289000512,0.0489925678438977,0.0107374239651144,0.0279292954108352,0.3472380924642534,0.39466634157867,0.1140596458970541,1.0,0.4955840594337735,0.3579559145922442,0.1642638842738394,0.9534646147939322,0.0114845687697843,0.5261350312132449,0.02679549577055,0.0561790697707233,0.8558237630415165,0.2068198525743857,0.0230642484304067,0.2953854651647074,0.1353366611294828,0.2067100227652593,0.0348452678615022,0.487909924198714,0.0,CC12CCC(=O)C=C1C1CC1C1C2CCC2(C)C1CCC2(O)CCC(=O)O,2,2.4259357,CC12CCC(=O)C=C1C1CC1C1C2CCC2(C)C1CCC2(O)CCC(=O)O
6040,0.4408158227584045,0.7053137272617392,0.00730814149132,0.3008729195438028,0.3801750143657662,0.023439002723562,0.0117240580627575,0.0207954452883005,0.3524254032341429,0.3709426650992665,0.0669617955404196,1.0,0.4720202803063509,0.3563906563681133,0.1209957500234507,0.945841435043818,0.0,0.5077212274666142,0.0066306280418814,0.090296809216264,0.8539678387517331,0.0,0.0124015364839127,0.0267339716560422,,0.0,0.0347880715441402,0.4881817880728661,0.0,CCCCCCC#CC(OC)OC,3,1.390414583,CCCCCCC#CC(OC)OC
11485,0.1364574706230832,0.7396952327593679,0.0,0.2579684891880277,0.3497853476899203,0.0,0.0102852385726071,6.257541731269304e-05,0.6329683959664444,0.2692170716346906,0.0190403006249754,1.0,0.3873564029143604,0.3587934192629173,0.1809234499130523,0.957612571987988,0.0,0.6435792963322409,0.0,0.0,0.4646712234586249,0.0875412673214383,0.0,0.1664562174547033,0.0615483608011545,0.0892645958598823,0.002543817527074,0.7882900387212914,0.0,C1=CC2C3C=CC(C3)C2C1,1,2.442732786,C1=CC2C3C=CC(C3)C2C1
10100,0.9967783697591373,0.9361524147486352,0.0113541439854312,0.2758493554102718,0.4386921848738424,0.0651741149767461,0.0110276731295385,0.0101390340728975,0.352995943798975,0.5020479351136747,0.0194215811479027,1.0,0.7088433795875766,0.3571093167342062,0.3123120882609732,0.9495283797549644,0.0457077908181784,0.5813988907042482,0.0103015391246565,0.024338748829441,0.9967844205184382,0.0534290731485759,0.0480776975782209,,0.1578272880352551,0.012526341759891,0.0608923517468037,0.413098086837254,0.1507269510614239,Cc1c(F)c(F)c2nc(C(F)(F)F)[nH]c2c1F,0,4.810005974,Cc1c(F)c(F)c2nc(C(F)(F)F)[nH]c2c1F
12805,0.5815906096717274,0.7611025533533821,0.0440784655278212,0.2668339779972936,0.5554314324079226,0.0593441834973329,0.0112103453087624,0.0610407274172034,0.3472050912209162,0.431568451012343,0.0678968903530615,1.0,0.6095864845221366,0.3571115275788983,0.1872106448180412,0.9494241095137432,0.0284849570395395,0.4123574863787668,0.0399920978430703,0.1575092830116578,0.9952023012019744,0.0296864255798489,0.0569716324950535,0.2642692829064324,0.221481910413388,0.0273089139109459,0.0349653706678931,0.4852839317369827,0.1180168406887802,CCOC(=O)C1=C(C)N=C(C)C(C(=O)OCCN2CCCCC2)C1c1cccc([N+](=O)[O-])c1,1,3.100510103,CCOC(=O)C1=C(C)N=C(C)C(C(=O)OCCN2CCCCC2)C1c1cccc([N+](=O)[O-])c1
7651,0.5884529152303017,0.9413711428321512,0.0594627763811635,0.0320240889420098,0.5198026555342028,0.0760432108131976,0.135958044549984,0.0379060917071796,0.344956539435541,0.4551518010178944,0.0145387629168595,1.0,0.7539826397813382,0.3567935864369759,0.2972651777410088,0.8461020140978764,0.0258265795116257,0.5376971382566569,0.059970187317038,0.024338748829441,0.8558583852609647,0.0347618321660866,0.0675362982509019,0.2440549832296271,0.0889060717038132,0.0158164410299893,0.1745610783950238,0.4878236837962278,0.0954824488825346,O=C1C=Cc2cc(S(=O)(=O)O)ccc2/C1=N\Nc1ccc(S(=O)(=O)O)cc1,2,2.310069562,O=C1C=Cc2cc(S(=O)(=O)O)ccc2C1=NNc1ccc(S(=O)(=O)O)cc1
7474,0.5742386458338056,0.9378620735197796,0.0257606049209208,0.0307413018675205,0.4079888745788627,0.0567332980364574,0.1357304602385839,0.0396104487807073,0.3490175419159924,0.5696225171266281,0.0103079165089854,0.837039469419447,0.6784306519079641,0.3592249573334135,0.1551935445465459,0.8698214106583501,0.007764696462892,0.4638192373780264,0.0268960686769274,0.1504520922165077,0.8558068027490515,0.0,0.0441510773825151,0.0258174941318504,0.0072535438822354,0.0,0.1650821889363617,0.4879583168117547,0.082317975494416,COP(=O)(OC)OC(C)=CC(=O)N(C)C,0,4.420857528,COP(=O)(OC)OC(C)=CC(=O)N(C)C
13310,0.4413995549677256,0.940356277623756,0.0067578534808685,0.2422443306344056,0.4525250232921535,0.0118621935246749,0.010497636291855,0.0059087712177403,0.3472958869504454,0.3143207244222645,0.088330040955405,1.0,0.4296844575119268,0.3582678284637947,0.142296682997929,0.9549837863163044,0.0,0.5251452639966059,0.0061313553995079,0.0,0.8556387984987404,0.112799270201096,0.0056600798851337,0.1629157596097415,0.0510179336975878,0.1095691377360955,0.0348050687541246,0.4880211275695437,0.0,CC(=O)/C=C1/CCC2C13CCC(C)C(C3)C2(C)C,3,1.676,CC(=O)C=C1CCC2C13CCC(C)C(C3)C2(C)C
3387,0.4439231796375735,0.7102745540627113,0.0244779191987173,0.3878035615889326,0.3147856853805497,0.0588828911346929,0.0005297094098287,0.0268816854292303,0.3488660073149303,0.5608160828030411,9.134120781371808e-05,1.0,0.610085807459044,0.3668689729118571,0.1916294944043179,0.9950079284014816,0.0122194544871628,0.4409830773811507,0.0222086528618379,0.0,0.8583099637249818,0.0,0.0300206476820143,,0.0072535438822354,0.0,0.03490867934578,0.487858821092278,0.0,COC(=O)OC(=O)OC,1,2.627699592,COC(=O)OC(=O)OC
6177,0.4394262072697121,0.9349714766387148,0.008008867950672,0.2657955523994846,0.3331273529208276,0.0126340903972739,0.0074954036818128,0.0108867060429725,0.3524206448250364,0.2405720217610296,0.0776459182479123,1.0,0.4187638514298641,0.3605642206674939,0.0855015477418843,0.9662156135184942,0.0055595223406923,0.6733893817533763,0.0072663924857671,0.0,0.7121579649170092,0.0,0.005562476138556,0.0213118718430335,,0.0,0.0347353697672939,0.4883122768523618,0.0,CC(C)CCCC(C)(C)O,3,1.326630994,CC(C)CCCC(C)(C)O
10189,0.4440532733136102,0.9396292159261276,0.0295334428630812,0.0336217449309188,0.2082782778593159,0.0433544947179473,0.1358687142974033,0.0177766139393989,0.3447212664488385,0.5160750257671224,9.134120781371808e-05,1.0,0.5372881108321136,0.5004651548808932,0.2327121200095246,0.8473993900053934,0.010321898159035,0.6060731744593053,0.0298054991828451,0.0,0.8550282014124873,0.0,0.0282423729303954,,,0.0,0.1745538980174544,0.487937978586087,0.0,O=S(=O)(O)O,1,2.447507985,O=S(=O)(O)O
9448,0.4422938740896136,0.7402868376881331,0.0140659949721886,0.3275944073703449,0.4008413632179304,0.0353011962482369,0.0110099960840795,0.01379243464044,0.3415594593990574,0.4820925063076684,0.0095658209163945,1.0,0.5453047317020261,0.3572009807003053,0.2084874257419696,0.9497579964077104,0.0,0.3802500572419298,0.0127619834413893,0.0,0.855417465609992,0.0126890169052664,0.0185710502835054,0.110086526023928,0.0239506741958061,0.0052359735152472,0.0348414391704478,0.4879383022758548,0.0,C=CCc1ccc(OC=O)c(OC)c1,2,1.752306099,C=CCc1ccc(OC=O)c(OC)c1
12079,0.5758712419446612,0.7427807807638465,0.0113541439854312,0.2289972144888582,0.3441204107962053,0.0,0.2091794930841926,0.0101390340728975,0.3548211336916068,0.361364019613779,9.134120781371808e-05,1.0,0.658362055985982,0.3575493804011706,0.3189985316294946,0.9514276804026814,0.0,0.540237339557186,0.0103015391246565,0.0973498545701794,0.7152839635114541,0.0290312157572871,0.0193250419159962,0.086088332830788,0.0239506741958061,0.0133475088055415,0.5908965419126285,0.5352340637431917,0.253307379376449,Brc1cnc2[nH]ccc2c1,2,1.855052788,Brc1cnc2[nH]ccc2c1
8660,0.4426369999982233,0.7082087838333487,0.0208238484530572,0.2998305274053648,0.4170993221598102,0.0471633897729119,0.0069840910259932,0.0265055141974393,0.3488289819832128,0.3927155084750038,0.0758871788764607,1.0,0.5157573930311546,0.3610693186515734,0.1278507483885519,0.9686939328268483,0.0,0.4047582622854057,0.0188933388408972,0.0561790697707233,0.8568268772555149,0.0,0.0237079420765937,0.0548673529723999,0.0016118986404967,0.0,0.0348592090260011,0.4878586846680934,0.0,COC(=O)CCCCCCCCC(=O)OC,2,1.818233437,COC(=O)CCCCCCCCC(=O)OC
6835,0.4434790199210121,0.9382474143404356,0.0354401314356974,0.0305371422794829,0.6214023578956879,0.0897422090235651,0.1357702298871521,6.257541731269304e-05,0.3514348444595811,0.6714871762575707,0.0818239436171877,0.5987135481757905,0.5762504749367364,0.3570051633409017,0.2244073844244493,0.8697059890375803,0.015529392925784,0.4694827849017577,0.039201882150105,0.0265388823119662,0.8559117799566746,0.0751325075937978,0.0684118559507424,0.446283418574644,0.2227293965584352,0.0269898754979845,0.1650915290311509,0.4879266046313446,0.0,Cc1cccc(C)c1OP(=O)(Oc1cccc(OP(=O)(Oc2c(C)cccc2C)Oc2c(C)cccc2C)c1)Oc1c(C)cccc1C,2,2.292685089,Cc1cccc(C)c1OP(=O)(Oc1cccc(OP(=O)(Oc2c(C)cccc2C)Oc2c(C)cccc2C)c1)Oc1c(C)cccc1C
8488,0.4420460432707986,0.7107993717155662,0.0138165838595379,0.2838973200103053,0.3435173103760288,0.0343675026457437,0.0086708686567015,0.019590580006277,0.6276019049183374,0.3992562129387458,0.0090982735100735,1.0,0.5769962434650833,0.3593654837894142,0.2063790777045798,0.9603758031491092,0.0,0.3936939315564807,0.0125356944020401,0.0265388823119662,0.8558546176730157,0.0167050473711174,0.0195419142985214,0.057592919386343,0.0048356959214902,0.008726622525412,0.0348321053228563,0.4879701706626286,0.0,c1coc(OCC2CO2)c1,2,2.10516323,c1coc(OCC2CO2)c1
10890,0.5748642392124494,0.9378817726054172,0.0233140006730141,0.0242639756182096,0.383110559167889,0.0351207343328839,0.1391456523689472,0.024189291731881,0.3417628084628973,0.4525562934982857,0.0197823962175663,0.8579293428389919,0.7313424212690682,0.3597047850223029,0.1739445737903949,0.8419863486245801,0.0066715834648809,0.5452971844944541,0.0337637614266984,0.0843605091249508,0.8541547170216174,0.0,0.0381127472384971,0.014266869239655,,0.0,0.1745771009598226,0.4881193784788067,0.0941270963124516,C=CCSP(=O)(/N=C(\O)CC)OC,1,3.251850328,C=CCSP(=O)(N=C(O)CC)OC
3690,0.4399118836053726,0.9403681441779926,0.00365407074566,0.2472464986478641,0.4604643387078465,0.011719501361781,0.0119415984140356,0.0067413735579888,0.3538329641192189,0.3124520686148679,0.0958527820724832,1.0,0.4317970950401121,0.3566321738300936,0.1517704579728548,0.9470355263351684,0.0,0.4986947327303619,0.0033153140209407,0.0258894014028364,0.8532403242788947,0.1033716757373271,0.006714903909407,0.1390504724741985,0.0943830301346595,0.0592859913071355,0.034752564850432,0.4882403708584316,0.0,CC1COCc2cc3c(cc21)C(C)(C)C(C)C3(C)C,3,1.672728568,CC1COCc2cc3c(cc21)C(C)(C)C(C)C3(C)C
5205,0.4415216996077618,0.7372671057759066,0.0140659949721886,0.2953420590219304,0.4122147648948372,0.0353011962482369,0.0109477736798534,0.0256248614226001,0.3491502104294749,0.4045030971009064,0.0298059722986869,1.0,0.5255141591653913,0.3572405814646484,0.1748604215900388,0.9499853585058778,0.006243389911178,0.5168400622170248,0.0127619834413893,0.0821457561952929,0.8556969007601414,0.0051802694592421,0.018877454982121,0.1026650196748909,0.0345428495674741,0.0069812980203296,0.0348129257653687,0.4879941171782428,0.0,CCOC(OCC)C(=O)c1ccccc1,3,1.551,CCOC(OCC)C(=O)c1ccccc1
4250,0.5748156156947626,0.9391443331165624,0.018571230626101,0.2549184800595402,0.5135708325650498,0.0237255842306579,0.0115806265804246,0.0375287219907744,0.3473632040485458,0.3544424480603033,0.0554540282741172,1.0,0.5007647990724393,0.3568980477049376,0.1744545981540485,0.9483499510862308,0.0112288585862467,0.0091411779822622,0.0168495537077279,0.0280895348853616,0.9951940734446346,0.0144669953948101,0.0191144697746177,0.1951636470613911,0.0217606316467063,0.0139625960406593,0.0347355476234256,0.4883115897491594,0.0969563829429719,C[N+]1(CCC(C(=N)[O-])(c2ccccc2)c2ccccc2)CCCCCC1,2,2.097537425,C[N+]1(CCC(C(=N)[O-])(c2ccccc2)c2ccccc2)CCCCCC1
8517,0.4413978931103053,0.7285671919433148,0.0067578534808685,0.2749130596937021,0.357201045589362,0.0118621935246749,0.0095525361131658,0.0059087712177403,0.3472887425981935,0.2974301491392351,0.0489479309358998,1.0,0.4497614344806672,0.3585505027395768,0.137121464666508,0.9564123540435208,0.0,0.5205895467919961,0.0061313553995079,0.0539789362881981,0.8556384878435256,0.0154168328399009,0.0058237091631635,0.0912074114891395,0.0426752498792811,0.0128254634190825,0.0348050362324705,0.4880212009350628,0.0,C=C(C)C1CCC(C)C(=O)C1,3,1.307458954,C=C(C)C1CCC(C)C(=O)C1
8334,0.9956554085327902,0.4913623220961189,0.008008867950672,0.3228024254754235,0.1572283478293697,0.0234964428933982,0.0035846690022741,0.018650729872814,0.352017521867157,0.3158679661849092,9.134120781371808e-05,1.0,0.6459937053042618,0.3640442181314977,0.1045658606062209,0.9831177021349576,0.0066251028383063,0.644553538219188,0.0072663924857671,0.0,0.9949602757762048,0.0,0.0110001057902603,,,0.0,0.0608287351157879,0.4132597548216838,0.0,OCCF,0,4.10761015,OCCF
7002,0.4430799512813053,0.9378658789917504,0.0281319899443773,0.0307401406590629,0.486309349306123,0.0684527993982385,0.1357305416309274,0.019454453114988,0.3490792314073082,0.570101058352935,0.0499645747147606,0.830761636397069,0.5975034892114971,0.357242073087411,0.1809298529558935,0.8698209137812086,0.0197484519886726,0.4208403586886667,0.0290476104955011,0.0,0.8566757277211076,0.0051802694592421,0.0451648660785017,0.110530894887371,0.0349164124699611,0.0069812980203296,0.1650821927991699,0.487881240487496,0.0,CCOP(=O)(OCC)OC(C)=CC(=O)OC(C)c1ccccc1,1,3.721529066,CCOP(=O)(OCC)OC(C)=CC(=O)OC(C)c1ccccc1
1706,0.9965228842369724,0.9361509318588956,0.0113541439854312,0.2758483327145741,0.4042359809420454,0.032587057488373,0.0660272404094886,0.0101390340728975,0.3532164314846137,0.5009154611804384,0.009205005846731,1.0,0.7859416198997943,0.3573618190965821,0.3319431656833434,0.950660866987615,0.0119117249191058,0.5733837086113738,0.0103015391246565,0.0,0.9966162729070538,0.0485835569825011,0.0363905419227017,0.0676609755660857,0.0512502846513989,0.0148320227955123,0.2040017842439519,0.4131886685243023,0.1831618338198853,FC(F)(F)c1nc2c(Cl)cccc2[nH]1,0,4.060040736,FC(F)(F)c1nc2c(Cl)cccc2[nH]1
4750,0.9965229312881344,0.936151008669878,0.0113541439854312,0.2758494666277786,0.4163292694405369,0.032587057488373,0.0109948437093846,0.0101390340728975,0.3524410933133731,0.5007805609749885,0.0288960608564836,1.0,0.674404516817238,0.3571489700336742,0.2393437227160886,0.949740175518776,0.0119117249191058,0.5677258532150542,0.0103015391246565,0.0,0.9966163701415192,0.0432725513204085,0.0305301668160327,0.1003513310244606,0.0406773778846502,0.0153025948741964,0.0608762997725669,0.4131886435684951,0.1714388930200149,CCc1ccc2nc(C(F)(F)F)[nH]c2c1,0,3.883641159,CCc1ccc2nc(C(F)(F)F)[nH]c2c1
2156,0.4440350819181482,0.9398482310696334,0.0251786456580692,0.0333542942835123,0.3797741289793526,0.0424399056824544,0.1358612410557083,0.0198531053407251,0.3457706528598531,0.5122088981680476,0.0671547947604707,1.0,0.5847935438149536,0.3611738326778799,0.1259177763724207,0.8475007803515101,0.010321898159035,0.5832049352733868,0.0258544207180186,0.0,0.8554520762089054,0.0,0.0301484667510684,,,0.0,0.1745527651740607,0.487940523229446,0.0,CCCCCCCCOS(=O)(=O)O,2,1.817678969,CCCCCCCCOS(=O)(=O)O
10440,0.4394225936732947,0.9364296059991102,0.008008867950672,0.2606747667242608,0.4701893983494638,0.0126340903972739,0.0113170760410352,0.0119034857091006,0.3525700559321254,0.2892634020561688,0.0795976568394151,1.0,0.4252004935263453,0.3571649928734756,0.1450644542283934,0.9496476384849808,0.0,0.578211558652928,0.0072663924857671,0.0,0.7110160612740744,0.0192038120407299,0.0056582815586783,0.1511044722691927,0.0233431760144618,0.0096190975643118,0.0347353315861249,0.4883121886970142,0.0,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1,2,2.156,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CCO
11588,0.4440636118498144,0.9398495607223996,0.0288327164037292,0.0333533346635408,0.4571179892647585,0.0541594070442354,0.1358613107316356,0.0332107016220774,0.3457662160296204,0.5124419322129745,0.1050527135947942,1.0,0.5461285121056675,0.3609926043163239,0.1179976188586396,0.8475001824032541,0.010321898159035,0.4964566536748225,0.0291697347389594,0.0289035036829259,0.8554848124780111,0.0,0.0367764856752709,,,0.0,0.1745527686086078,0.4879140203160287,0.0,CCCCCCCCCCCCOCCOS(=O)(=O)O,2,2.1920571580000003,CCCCCCCCCCCCOCCOS(=O)(=O)O
11887,0.5741348653628424,0.7612474352261699,0.044739602921673,0.1140210712486896,0.5144353084347807,0.0718023658577546,0.1358804824441484,0.0582237010188494,0.3468393268665304,0.4445057715311092,0.0366272727167076,1.0,0.7326736383568737,0.35875555098885,0.2555748850059906,0.845031101242521,0.02904454724793,0.4150511138276287,0.0598229198469854,0.1011743182089063,0.8567458648527201,0.091384911858581,0.0632364316949311,0.1518663029699375,0.1506982195505245,0.095181607689888,0.1745175791547054,0.4878635955000924,0.1032580966264945,CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3cccs3)C2SC1,3,1.59818404,CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3cccs3)C2SC1
3134,0.5815756717748723,0.9410127454402362,0.0386032977691561,0.0322115025815435,0.4007145222802297,0.0442713023686824,0.135916583951046,0.0181512086878355,0.3455530271140128,0.4593980258714691,0.0175316273635084,1.0,0.7668595412204272,0.357207111849239,0.262941456049044,0.8461925886738458,0.0197891009340801,0.5244526409522504,0.0380345180582245,0.0530777646239325,0.995201175012498,0.0124260028731327,0.041930898159425,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.1745516897243984,0.4852850409188374,0.0899711767907285,Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)O,2,1.76748991,Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)O
8285,0.5766668294354276,0.7537273231390108,0.0307131970149844,0.3327188406056643,0.3607578458841398,0.0,0.0077276498105531,0.0202154927284824,0.3548302623535325,0.4098747338929219,9.134120781371808e-05,1.0,0.6154781484001471,0.3598764682436271,0.2727643935034528,0.9638898834311864,0.0,0.523768615624348,0.0278658788455666,0.0542193706370654,0.7192623562622554,0.023850946298045,0.0328327838987677,0.0449144458733542,0.0345428495674741,0.0067691729713456,0.0177405664990658,0.5351445527147645,0.5618329010730996,Nc1ncnc2nccnc12,2,2.295577431,Nc1ncnc2nccnc12
2950,0.5734048519309318,0.7399226791110344,0.0242562204319167,0.3385552639633039,0.3402484215766753,0.011719501361781,0.010703606650622,0.0072497633910528,0.3526572700077234,0.3618172107579402,9.134120781371808e-05,1.0,0.6150712501917793,0.3574051844062496,0.1757337685530597,0.9508848163719488,0.0,0.3781507293027037,0.0220075070490831,0.0514198157113353,0.8535887923176112,0.0161929921688284,0.0179183845786972,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.0347571651875244,0.4882212125828674,0.21968632421402,COc1cc(N)ccc1N,1,3.2953157180000003,COc1cc(N)ccc1N
4143,0.4426943472771285,0.7084335057716208,0.0281319899443773,0.3036386812356791,0.5050995607187743,0.0706023924964739,0.0068004046938922,0.0522039270940157,0.3488668633245977,0.4047486904357039,0.1152692888959659,1.0,0.5031194751157465,0.3613932047394871,0.1205305480593698,0.970315525719874,0.0118500928581839,0.4124674997219497,0.0255239668827786,0.0578070073658518,0.8568902907989429,0.0,0.0381411248788481,0.0765462685402297,0.0048356959214902,0.0,0.0348649570138711,0.4878635234570887,0.0,CCCCCCOCCOC(=O)CCC(=O)OCCOCCCCCC,2,1.942028926,CCCCCCOCCOC(=O)CCC(=O)OCCOCCCCCC
2991,0.5743379921229554,0.7515261890638548,0.002565371444407,0.2803469241999508,0.4851317164946561,0.0,0.0112946260432553,0.0324965859004493,0.3529538630755608,0.3152249083207539,0.0292568759261472,1.0,0.4662245766021149,0.3571690820809488,0.173784253710612,0.9496679289415284,0.0,0.4908512768194298,0.0023275444047341,0.1070253057093176,0.7138240305781666,0.0216396650564988,0.0141951006972145,0.2690490271138456,0.0592249377945446,0.012091962873991,0.0175263296139372,0.5355103787417643,0.1214529147197927,CC(CN(C)C)CN1c2ccccc2CCc2ccccc21,2,2.565909772,CC(CN(C)C)CN1c2ccccc2CCc2ccccc21
3746,0.4422697890882034,0.9361396553423535,0.0104119242265286,0.2662748417463353,0.3807538320502311,0.0235816948864559,0.0076914079375622,0.0127756549743119,0.3490412401214995,0.394168882598169,0.0788555612468242,1.0,0.4605344185908996,0.3602755791053902,0.105958613495402,0.9646959581227982,0.0,0.4106719657849105,0.0094466694204486,0.0,0.8565233141066277,0.0,0.0122815938496845,0.0173136086378748,,0.0,0.0348392747711299,0.4879543490729471,0.0,CCCCCCOC(=O)C(C)(C)C,3,1.395139936,CCCCCCOC(=O)C(C)(C)C
5947,0.4425980811246739,0.7336939440431915,0.0375423108137532,0.3398205393068851,0.3872641637741809,0.0616266582411716,0.011126107911347,0.0276174747032945,0.3468508420700094,0.4344741457461163,9.134120781371808e-05,1.0,0.6069043330791465,0.3570723557527807,0.2709951917654282,0.9491035195097448,0.0118500928581839,0.5865706709196834,0.0340618882563172,0.0,0.8558369268783381,0.0128886858791925,0.0285460409915518,0.1073993785537312,0.0661023255532077,0.0052359735152472,0.0348590000342891,0.4878636937678788,0.0,O=C(O)c1cc(O)cc(C(=O)O)c1,3,1.260340445,O=C(O)c1cc(O)cc(C(=O)O)c1
6707,0.577511851919265,0.9356623500281944,0.0793206516360181,0.2541766080428979,0.7138964625148484,0.0943267795458238,0.0135550949065147,0.0509148936453098,0.3251937147119358,0.4673780090896245,9.134120781371808e-05,1.0,0.5524490578592527,0.3565481844214214,0.2795847031048975,0.9466450533652688,0.0774337437128246,0.4164273750846303,0.0719670982920564,0.0975239141098013,0.857520139890943,0.0414421556739368,0.0737758189700122,0.0,0.4215318301809925,0.0558503841626373,0.0348965268397622,0.4878635335869917,0.0538947870108792,N#CC(C(=O)OCC(COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1)(COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1)COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1)=C(c1ccccc1)c1ccccc1,2,2.481714055,N#CC(C(=O)OCC(COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1)(COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1)COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1)=C(c1ccccc1)c1ccccc1
10343,0.5736021447947042,0.744875943971184,0.1001682535283754,0.2548589484804796,0.5598645412000537,0.1624139970935751,0.009577784582507,0.1571599935208102,0.3524454241843918,0.3845640869229959,0.1267471457221333,1.0,0.6066569597616799,0.3585263732015907,0.1522773805374479,0.956267715825702,0.1043722850428469,0.5202372912371256,0.0908819884700345,0.0812244910585268,0.8541063846576036,0.0516406570537201,0.0848526973087702,0.2130082911600873,0.3586291978867227,0.022554550327685,0.034856292390166,0.4881202037333917,0.0380352477015404,OCC1=C[C@H](N[C@H]2C[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,3,1.3957578519999998,OCC1=CC(NC2CC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O
683,0.5747138094102742,0.7107266751989473,0.005103030542964,0.367219926965011,0.2985561108916494,0.0,0.0097580536055584,0.0051008047451051,0.3418446365071382,0.3083975123267857,9.134120781371808e-05,1.0,0.5014019070201389,0.358285924214383,0.2211931502500199,0.9553593205380287,0.0,0.5334212799696374,0.0046299455828738,0.0271096853185327,0.7151757088900021,0.0063445084526332,0.0066221120648607,0.0392661070671372,,0.0054076901935295,0.0175676392061357,0.5354242286960339,0.1558112041501554,C=Cc1ccccn1,1,2.48520953,C=Cc1ccccn1
2762,0.5742481844812095,0.7430500570883883,0.0209861636216077,0.286281420737177,0.5204904686726864,0.0362157852837298,0.0660275527646488,0.0676030378715089,0.3473366272602828,0.4334465893961292,0.0090066018551187,1.0,0.6095005582587644,0.3570341006366418,0.2034874142941747,0.9489645098472576,0.0059250464290919,0.5094081909305939,0.0190406063109498,0.1651313979502701,0.8556721167716478,0.0261458908480025,0.0386217397447495,0.2536925194466334,0.0352243937897476,0.023910046043917,0.2040017889236775,0.4879368406778847,0.1041406011912904,O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,1,3.027539495,O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
131,0.5749893993673945,0.936382373538417,0.0461212613076268,0.1159541313957382,0.5677717865831801,0.0725742627303536,0.1356455666546664,0.061788304794308,0.347208159937801,0.4371588038906568,0.0904450959262664,1.0,0.6378169538599954,0.357070535042779,0.2335704433997494,0.8493469210080632,0.0514814628491902,0.4449114401131472,0.050932993301126,0.0207670701090875,0.8567448079213458,0.1622394562020335,0.0569686734827295,0.3179848102483561,0.2317730455104294,0.1678822081176046,0.1745017059760935,0.4878635999955381,0.0764417736328517,CC1(C)SC2C(/N=C(\O)C(C(=O)Oc3ccc4c(c3)CCC4)c3ccccc3)C(=O)N2C1C(=O)O,2,2.04586688,CC1(C)SC2C(N=C(O)C(C(=O)Oc3ccc4c(c3)CCC4)c3ccccc3)C(=O)N2C1C(=O)O
7025,0.1005065616618934,0.2816298084188692,0.0,0.2891405776782102,0.0,0.0,0.13586405251895,0.0059968734132944,0.2820421278114958,0.2141814570363599,9.134120781371808e-05,1.0,0.5845240895729156,0.3673863837895132,0.2588201444559093,0.8453644450143541,0.0,0.6888640452298791,0.0115263734487527,0.0,0.2887644924085799,0.0,0.0049839481641874,,,0.0,0.1745121476929771,0.8015534622243432,0.0,C=S,1,2.1013515330000003,C=S
2008,0.5755054314568084,0.7457696715174763,0.0164136265563451,0.1184677977226453,0.4146210219804255,0.0118621935246749,0.1356451635763912,0.0236894268956816,0.3491637041654004,0.3687950588574624,0.0103079165089854,1.0,0.6539260743133126,0.3570247578410468,0.231696504425689,0.8493949800359123,0.0,0.542878599308579,0.0239794543919828,0.049506085903579,0.855646825367705,0.0167359490870049,0.0258852310270891,0.102250977764965,0.0456588129002588,0.0209478233058452,0.1745016961036077,0.4880207888809158,0.1673673788678195,Cc1ccccc1C(=O)NC1=NCCS1,2,2.383013745,Cc1ccccc1C(=O)NC1=NCCS1
12140,0.4414465496570428,0.7599631468940747,0.0140659949721886,0.2750819579847974,0.4358127256330936,0.0353011962482369,0.1355730729002225,0.0190995184572303,0.3473066936516812,0.389863174767888,0.0394734512273189,1.0,0.5745666017862405,0.3570219024787795,0.1844558184889956,0.8507520782704822,0.0,0.3780492679654534,0.0266985147536861,0.048677497658882,0.8556727144612437,0.0131803204529878,0.0243737217637472,0.1198842494782997,0.0823457121221682,0.0045344860777466,0.1744982679137012,0.488003459920416,0.0,CCCOc1ccc(C(=O)S)c(CC)c1OC,2,2.420006975,CCCOc1ccc(C(=O)S)c(CC)c1OC
10645,0.5764475199727068,0.9352138303811708,0.0485243175834834,0.1202051989104933,0.5567972696133053,0.0829629978049481,0.135542196248894,0.0849050528315001,0.3488822379970531,0.4936716801449277,0.0484803835295788,1.0,0.6939284150764954,0.3572206530742399,0.1947113181066275,0.8521848182504922,0.0235190284536742,0.3877857181883389,0.0531132702358075,0.1757556954660624,0.857291035928882,0.0514704013165773,0.0838980988427582,0.0821591173766451,0.0874170977293974,0.029405360275171,0.1745026652849703,0.4876303003972957,0.1859283041633202,CO/N=C(C)/C(=N/OC(=O)N(C)SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2)C(=O)N(C)C,0,4.695,CON=C(C)C(=NOC(=O)N(C)SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2)C(=O)N(C)C
11596,0.5736094169940029,0.7543287326951686,0.0262871394920722,0.323412921791979,0.4839774461986096,0.0363584774466237,0.0124417225772647,0.017230448603264,0.3472981883086043,0.4282064082206236,9.134120781371808e-05,1.0,0.5745666017862405,0.3559566640832085,0.2740427188098827,0.9437609233249372,0.0117884279237596,0.5574835600236278,0.0238501463694976,0.0484443559421124,0.8558315449068093,0.0305583032697751,0.0241280834873258,0.2720042232756467,0.1143105916217704,0.0173279363892382,0.0348431488363594,0.4879123475490264,0.0582730885953382,O=C(O)c1ccccc1C(=O)Nc1cccc2ccccc12,2,2.216376163,O=C(O)c1ccccc1C(=O)Nc1cccc2ccccc12
3578,0.5769614622338761,0.7537648723324263,0.0318612799144876,0.3323392942706235,0.3444439853958742,0.0,0.007714672142459,0.0202154927284824,0.3548305083792463,0.4088815798613334,9.134120781371808e-05,1.0,0.6176325084941635,0.359912127164367,0.25304091594571,0.9639630941508832,0.0,0.5493025919777927,0.0289075268044754,0.0,0.7174412552906737,0.034062278533337,0.0327218270724232,0.0338304877830428,0.0345428495674741,0.0097955660308411,0.0177680406710466,0.5351704201813686,0.6159276349551941,Nc1ncnc2[nH]cnc12,1,2.77472592,Nc1ncnc2[nH]cnc12
12106,0.5736088180948646,0.7148061676165356,0.0195292860112037,0.2978476178525293,0.3988977150794286,0.0244962839219488,0.0660277103319461,0.0111961671869409,0.3491144343458487,0.3675225038550878,0.0103079165089854,1.0,0.6754587963910964,0.3574361563963846,0.2431514571262269,0.9509707336537486,0.0,0.5584745400570974,0.0177187909699897,0.0734770757811754,0.8556436311734584,0.0125062767852494,0.0239482499222809,0.1079727623779402,0.0252452654658065,0.0060459814369954,0.2040017839631378,0.4880122788818253,0.0896693791431304,CC(Cl)=CC(=O)Nc1ccc(O)cc1,2,2.126957082,CC(Cl)=CC(=O)Nc1ccc(O)cc1
1660,0.581596673904526,0.7712269056701783,0.0295057305172311,0.3036456459432971,0.5142152340639384,0.012180793724421,0.0122222701297797,0.0425117167160282,0.3473206275561057,0.4504193000964387,0.0285147803335563,1.0,0.5900977026984663,0.3561132766134157,0.197448670529407,0.944840104443737,0.0,0.4957699422632683,0.0267703525439557,0.1028682498593091,0.9952015176040032,0.0341281081283092,0.0386197312318863,0.2539515030950309,0.1206974001869901,0.0146828195105527,0.0349586856444576,0.4852881836104656,0.1969245007839903,CN(C)CCCCC/N=c1\c2ccccc2[nH]c2cccc([N+](=O)[O-])c12,1,3.745679018,CN(C)CCCCCN=c1c2ccccc2[nH]c2cccc([N+](=O)[O-])c12
7888,0.5741569691392396,0.7404074901896851,0.0257606049209208,0.295423708648038,0.4628536429588246,0.0588828911346929,0.0106943742824744,0.0443076463137338,0.3489074314606515,0.4720019553903422,0.0295314241124171,1.0,0.6045823024573602,0.3574501497291033,0.1806478078235754,0.9509626187658808,0.0119114438038247,0.385802233143741,0.023372425064205,0.061935490103266,0.8567441975817932,0.0103605389184842,0.0379780807630018,0.0985744991895899,0.0491289163391381,0.0060459814369954,0.0348503369432005,0.4879067363042788,0.0651108045563479,COCC(=O)N(C)C(=O)Oc1ccccc1OC(C)C,1,3.604,COCC(=O)N(C)C(=O)Oc1ccccc1OC(C)C
4736,0.5815894528441932,0.7538305652858944,0.0300560185276826,0.1176897055880257,0.5562279044457404,0.035762488610877,0.1356456160525991,0.0424909891384308,0.346850779509869,0.4315121778801614,0.0912233821141349,1.0,0.6184302747976675,0.3572385208900733,0.1987485892977616,0.8493182479663698,0.0102208363497714,0.3804697151318142,0.03635710565543,0.1841860382675319,0.9952020086984572,0.0627665866004732,0.0521867154558872,0.3053520816884782,0.1178002339006485,0.0705725965453126,0.17450170493748,0.485286106603961,0.1213515490138514,CC(=O)N1c2ccccc2SC1c1cc([N+](=O)[O-])ccc1OCCCN(C)C1CCCCC1,2,2.1276665180000003,CC(=O)N1c2ccccc2SC1c1cc([N+](=O)[O-])ccc1OCCCN(C)C1CCCCC1
8826,0.57360174189046,0.7131706069158252,0.004762564579663,0.3592808959636464,0.3888966969920191,0.0,0.0108982947178405,6.257541731269304e-05,0.6190747963040955,0.310920261372932,9.134120781371808e-05,1.0,0.470311365606498,0.3574271915665014,0.2330151450511945,0.9510173129274792,0.0,0.5976789793188442,0.0043210430847147,0.0497618667987381,0.5916470252813228,0.0126890169052664,0.0068249575586767,0.1042948137152223,0.0072535438822354,0.0139625960406593,0.0174600018874819,0.535691867504354,0.0988208869896716,c1ccc(Nc2ccccc2)cc1,2,2.035345057,c1ccc(Nc2ccccc2)cc1
8405,0.4397625843779293,0.9378630320946572,0.00365407074566,0.014573451737933,0.4120085155038243,0.0111922302880862,0.1437324944659799,0.0129703562241715,0.3514750812730213,0.3209438719975463,0.0277482026646801,0.9208541479696276,0.7035681178583457,0.3574705858365176,0.2378170612883888,0.8231147103142272,0.0054260711863822,0.5215192665153838,0.0274528115515166,0.0992497149237501,0.8531459547054512,0.0125062767852494,0.0322023360329076,0.0732014124079753,0.0048356959214902,0.0060459814369954,0.2040017905915091,0.488276430672522,0.0,CCOP(=S)(CC)Sc1ccc(Cl)cc1,0,4.939166741,CCOP(=S)(CC)Sc1ccc(Cl)cc1
1316,0.5815909170397695,0.7611184281989645,0.0440784655278212,0.2668341506009833,0.5649294895156126,0.0593441834973329,0.011390034500213,0.0554415107404621,0.3472007371741277,0.431950583993548,0.0389142321660431,1.0,0.6127910410858082,0.3571115255778472,0.2094222290707596,0.9494241025305096,0.0284849570395395,0.4061755802826441,0.0399920978430703,0.1861410024669475,0.995202437125598,0.0296864255798489,0.056352522262971,0.2719256162510033,0.2140673082060459,0.0170830471024723,0.0349654482923308,0.4852839130830065,0.1097576268936975,COC(=O)C1C(C)=NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1,1,3.1756685210000004,COC(=O)C1C(C)=NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1
2499,0.5747127260163956,0.7131706069158252,0.005103030542964,0.3223872896981369,0.3888966969920191,0.0,0.0110916241014777,0.0051008047451051,0.6190747963040955,0.3094600522127956,0.0095658209163945,1.0,0.470311365606498,0.3571883609487476,0.2330151450511945,0.949769759424866,0.0,0.5360845530744532,0.0046299455828738,0.0542193706370654,0.7136264855475887,0.0126890169052664,0.0066457586496363,0.1194173077088863,0.0072535438822354,0.0123889882138591,0.0175673559620682,0.5354242221290151,0.096226204900192,c1ccc(Cc2ccncc2)cc1,2,2.455,c1ccc(Cc2ccncc2)cc1
2615,0.5958603157302378,0.7422074328513283,0.0253330430135196,0.2866423272465185,0.5121872375840811,0.0118621935246749,0.0113154375635448,0.0220286072592552,0.3488392829394998,0.4177053658459755,0.0383550131047673,1.0,0.5789976984425628,0.3571413822764463,0.2241457908682383,0.9495634491092384,0.0,0.4918087657351757,0.0229845009967493,0.0773092171141717,0.8558427950689275,0.0251896231199953,0.0326496644676412,0.2378317743065993,0.0539425339374793,0.0175901849028566,0.0348150845776452,0.4879702886342136,0.1510401522092757,CC(Cc1ccccc1)NC(=O)Cn1nc(-c2ccccc2)ccc1=O,2,2.42,CC(Cc1ccccc1)NC(=O)Cn1nc(-c2ccccc2)ccc1=O
3962,0.4422728636412023,0.967950386766502,0.0104119242265286,0.2260659533963331,0.443901395296608,0.0235816948864559,0.0663732567647265,0.0270106335278898,0.3491038683893999,0.4130215480436373,0.0208701100938252,1.0,0.7088433795875766,0.3588709355777332,0.4320587234814551,0.9572203695368544,0.031650394244595,0.4113535463247346,0.0094466694204486,0.0258894014028364,0.8565204445804268,0.2081756416600319,0.0476644616188164,0.0297581444920154,0.0737783374074686,0.134559344474823,0.2040473337970076,0.487954316557931,0.0,O=C1OCC2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl,1,3.531292751,O=C1OCC2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl
10609,0.6024006349170381,0.935405969854816,0.0177952849422989,0.2701516751018232,0.3343196884589607,0.0126340903972739,0.0067868622219097,0.0166112065378025,0.3524163888882371,0.2973173320148907,0.0677950960093707,1.0,0.5479530883725603,0.3610559007486396,0.102375020606031,0.968816208557079,0.0056825382207575,0.5156577184322828,0.0161455433630861,0.0,0.7401146696403568,0.0,0.0182660711275802,,,0.0,0.0347354069447983,0.4883121610635702,0.2392762136851897,CC(C)(C)/N=N/C(C)(C)O,1,2.642,CC(C)(C)N=NC(C)(C)O
11209,0.4413921240413816,0.524010463698947,0.0067578534808685,0.3000577912099408,0.3794758796189357,0.0118621935246749,0.008769868415263,0.0064171610508044,0.3417742722871825,0.3386377753966407,0.0861037541776324,1.0,0.4275137932016021,0.3592430810175497,0.1139025092694431,0.9597373265383994,0.0,0.5395747811504699,0.0061313553995079,0.0,0.8546102201688297,0.0,0.0056717517997601,,,0.0,0.0348049580223128,0.4880212375027924,0.0,CCCCCCCCCC=CC=O,3,1.3857420809999998,CCCCCCCCCC=CC=O
4687,0.9965237207022593,0.9361538503715,0.0178744630732991,0.2694268963253021,0.500419707358136,0.045221147885647,0.0660693950977548,0.0229865197488916,0.3530207082935379,0.4834190178509838,0.0555506379220386,1.0,0.7471161106702565,0.3564995211742249,0.2540508760361523,0.9463817379324764,0.0178409249185401,0.5384831365673706,0.0162173811533557,0.0719678091893293,0.9966175444778488,0.0327566522184214,0.0482539517986026,0.2103891692653278,0.1680780990487041,0.0237548044360328,0.2040105822004556,0.4131883822944587,0.1065334417737766,OC(c1cc(C(F)(F)F)nc2c(Cl)cc(Cl)cc12)C1CCCCN1,2,2.524265582,OC(c1cc(C(F)(F)F)nc2c(Cl)cc(Cl)cc12)C1CCCCN1
3345,0.5742287806464395,0.7033535022454656,0.0092915536728755,0.3206924908443572,0.238286411496581,0.0126340903972739,0.0035970307618354,0.0377214998493679,0.352450652307626,0.2518818601690868,9.134120781371808e-05,1.0,0.5371460166243266,0.3639846375621182,0.078471248885299,0.983019818692325,0.0,0.5342663275828421,0.0084301646881341,0.0286317194552897,0.7118108772698108,0.0,0.0120994893374399,,,0.0,0.0347352968202728,0.4883122671177011,0.2038574364091508,CN(C)CCO,2,1.816523977,CN(C)CCO
7301,0.5747350802484543,0.772254462827211,0.0353807478374472,0.2844127781663694,0.5144051847740263,0.0345101948086376,0.0121696925812667,0.0178138843021044,0.3488431682140539,0.4845787109082278,0.0504321221210816,1.0,0.5868357188322494,0.3562001199965003,0.2164394801681319,0.9449234382060696,0.0168316337872759,0.3853737488102169,0.0321007165819579,0.0501023048547095,0.8568446088236249,0.0436166740846597,0.0381719137212847,0.1838279623178093,0.2468847343600499,0.0111417164908272,0.0348581309767728,0.4878913280926351,0.0492912135231762,Cc1ccc2c([nH]c(=O)c3c(=O)cc(C(=O)OCCC(C)C)oc32)c1C,3,1.67564394,Cc1ccc2c([nH]c(=O)c3c(=O)cc(C(=O)OCCC(C)C)oc32)c1C
4746,0.5732583353810956,0.7463363882948039,0.0311249232961855,0.296286517001899,0.4738695857051263,0.0471633897729119,0.0660692823755207,0.0122564220680477,0.3472515731575296,0.4687028141256953,9.134120781371808e-05,1.0,0.7192818831763117,0.3572542755855781,0.3163535267349257,0.9500132155254982,0.011973108738249,0.4504862290770055,0.0282394353549684,0.0219728006738215,0.8569475144332019,0.025602933929826,0.0422864401738076,0.1851089795958182,0.0961541017941028,0.0112819549522427,0.2040105793697106,0.4878630737202065,0.0506644952451103,NC(=O)Oc1ccccc1C(=O)Oc1ccc(Cl)cc1Cl,2,2.1154574,NC(=O)Oc1ccccc1C(=O)Oc1ccc(Cl)cc1Cl
709,0.5747757239158606,0.7355390885519776,0.0093232249252756,0.3190260855601007,0.3014242434805936,0.0118621935246749,0.003603620225368,0.0435465947825855,0.3491125828664806,0.3865830673705305,9.134120781371808e-05,1.0,0.6111465337168585,0.3639559549172235,0.1320801254067783,0.9831775837151836,0.0,0.5045480020846073,0.008458899804242,0.1189271447862092,0.8556641391258277,0.0253780338105329,0.0195020364054806,0.0129087470659252,,0.0262084040276772,0.034805202731387,0.4880205314365261,0.3231932038705835,CN1CCN(C)C1=O,2,2.265777658,CN1CCN(C)C1=O
11242,0.5736071009484498,0.7081215518036136,0.0262871394920722,0.2999498155546925,0.428428206287736,0.0363584774466237,0.0084877225648891,0.0238464449461334,0.3417548038139529,0.4215413531215405,0.0758871788764607,1.0,0.5453083193831891,0.359503236115377,0.1331717745455989,0.9610842867263168,0.0059250464290919,0.5503188325658736,0.0238501463694976,0.0280895348853616,0.8558238556479962,0.0,0.0235597929046935,0.0529377099239624,0.0048356959214902,0.0,0.0348431104665494,0.4879123495610276,0.0720510216430705,C=CCCCCCCCCC(=O)NCC(=O)O,2,1.838545068,C=CCCCCCCCCC(=O)NCC(=O)O
11189,0.995656358363996,0.7320899157017678,0.0096557730754765,0.279528185116445,0.4842670714335918,0.0108623524961243,0.0110716230588363,0.0120693226691733,0.3548175455613757,0.3440835470508151,0.0563790003980231,1.0,0.5290631373245671,0.3572593171708883,0.2025081032640094,0.9501421391311412,0.0,0.5303059230715308,0.0087606185233742,0.0492196822288101,0.9951923851195176,0.0240310546971247,0.0196665596046889,0.248891044391988,0.0463244140048003,0.0352416337297921,0.0608287774247067,0.4132596173635426,0.1182016809751972,Fc1ccc(N/C(=N/C2CCCCC2)c2ccccc2)cc1,2,1.927794037,Fc1ccc(NC(=NC2CCCCC2)c2ccccc2)cc1
8107,0.5734029559464056,0.7080221133954804,0.0206021496862566,0.2678189541285117,0.4144234112673308,0.0,0.0081887348700303,0.0122777884369233,0.3545228624256142,0.2314658179224769,0.1031921798796517,1.0,0.449964583414397,0.3600234440679935,0.1063738604883469,0.9636514519722628,0.0,0.6969924494362508,0.0186921930281424,0.0528631719455289,0.4436471823927424,0.0250125535704988,0.0116970727645728,0.184745215781872,0.0222338363809502,0.036275888621973,0.0174346985644888,0.5357255270596407,0.1467837833512243,NC1CCC(CC2CCC(N)CC2)CC1,1,2.690516192,NC1CCC(CC2CCC(N)CC2)CC1
2059,0.4399132281144513,0.935422327881236,0.00365407074566,0.2558283896151488,0.2785778217571907,0.011719501361781,0.0660243584055625,0.0193641792178506,0.352665307335531,0.2894993666612154,0.0103079165089854,1.0,0.5811395614472971,0.3606183234414086,0.1569666119334867,0.9663031496628408,0.0,0.4933254587300762,0.0033153140209407,0.0494128546500534,0.8532406157009791,0.0109890109890109,0.0120614609563353,,,0.033519028279168,0.2040017801200886,0.4882404184478768,0.0,CC1(CCl)COC1,2,2.032053655,CC1(CCl)COC1
11086,0.5818340996639793,0.7573977664256475,0.0445693699400225,0.2823889982548161,0.4647366622559202,0.0479432823352981,0.0110433655896845,0.0160506598092087,0.3468357607185093,0.5003964414683928,0.0489479309358998,1.0,0.6778352537054728,0.3571504221445905,0.2130012536008925,0.9496086127302358,0.0269890970192596,0.4536221808993861,0.0404374921427416,0.0811672995092941,0.995358070120176,0.011912857576339,0.048503816390608,0.1031977620621949,0.0980736670750325,0.0045344860777466,0.0349825616546155,0.4852275401809121,0.1266328164496248,CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(C)=O,1,3.672485778,CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(C)=O
1234,0.5756088390723277,0.9377309859140796,0.0362833785308497,0.2564980261689187,0.4752804322023298,0.0363584774466237,0.0101819598365078,0.0337670353498531,0.3472349719287259,0.4315923672791153,0.0586052871757957,1.0,0.6240122681524882,0.3579209824138168,0.1924510328200651,0.9535143459711808,0.01142290383536,0.5363455967628763,0.032919667391031,0.0271096853185327,0.8558312787879729,0.051715574234725,0.0375844364487917,0.0903651018063679,0.1075463999441725,0.0191772829707475,0.0348431540441725,0.4879123220814235,0.1821331137464265,CCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)O)c1,3,1.586339709,CCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)O)c1
6650,0.4414268962982943,0.705574349976262,0.0117183633880322,0.2899621396641573,0.2164845022024385,0.0235816948864559,0.0051469348759367,0.0192663674990926,0.3418463905776076,0.3757781902320981,0.0090982735100735,1.0,0.5964067070658906,0.3626579038712698,0.1909326136994999,0.9761813763479992,0.0,0.5165155674074086,0.0106319929598965,0.0,0.8546396241278355,0.0,0.0117208357976712,0.0258174941318504,,0.0,0.0348071023988603,0.4880093450841372,0.0,O=CC1CO1,2,1.928293412,O=CC1CO1
2274,0.5886983920732385,0.7327332835208524,0.0467348918228785,0.3326272904745935,0.4917643999306131,0.0468336806959526,0.0111204415132279,0.0350693977985469,0.3472395064012807,0.4279495061807492,9.134120781371808e-05,1.0,0.7124476660830471,0.3571346309836934,0.282504022685783,0.949515141962036,0.0167365864863576,0.3770212349866919,0.0424022557066144,0.0774165134533735,0.9952018685237196,0.050980967740359,0.0572604907320189,0.1825723514695651,0.0494667352225234,0.024895962939581,0.0349627416159485,0.4852850856278756,0.2237222945595184,O=C1CN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1,3,1.6261792590000002,O=C1CN(N=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1
8222,0.440043942359533,0.7124619048563307,0.00365407074566,0.3148270295374595,0.3568115699228228,0.011719501361781,0.0109549615252987,0.0072497633910528,0.3524353854618312,0.3301285000162076,0.0292568759261472,1.0,0.460981492267459,0.3572355890010741,0.1594635129772204,0.9499599265702564,0.0,0.3750882646798611,0.0033153140209407,0.0,0.8535869584520166,0.0103605389184842,0.0062740443330727,0.0904101117817165,0.0048356959214902,0.0060459814369954,0.0347571615276244,0.488221300964646,0.0,CCCc1ccc(OC)cc1,2,1.5332779719999998,CCCc1ccc(OC)cc1
5507,0.3462567403974992,0.9363302475301756,0.0,0.2375604477772784,0.2960039896622891,0.0,0.0664102493280951,0.0152760184644877,0.3524488726047733,0.3388448189174451,0.013621917163017,1.0,0.5999106173045115,0.3627248803412937,0.4150306842534401,0.9751498341178408,0.0091016364808979,0.7249233026861021,0.0,0.0,0.571523318779773,0.0,0.027872545854867,0.0064543735329626,,0.0,0.204040562653178,0.7940784472693785,0.0,ClCC(Cl)(Cl)C(Cl)Cl,2,2.421816788,ClCC(Cl)(Cl)C(Cl)Cl
12913,0.5742344947701665,0.9377979945811916,0.0791702131871177,0.2485655626024915,0.6433849890955107,0.1681594516955876,0.0087221364636531,0.1501889046673333,0.3488451224158385,0.4087558454281303,0.2841742582350581,1.0,0.5453242717014718,0.3599490881016046,0.1353373141859332,0.96304251863369,0.1126628821228371,0.4160375440460591,0.0718306064905442,0.1649509111446837,0.8572095407998384,0.0332814892029676,0.0941113217013855,0.2078742341129849,0.4438468393827761,0.0130272794573251,0.0349146510864152,0.4878635179408267,0.0230334517613062,CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C,2,2.198657637,CCC(=O)OC1C(OC2C(C)C(OC3CC(C)(OC)C(O)C(C)O3)C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C(=O)C(C)CC2(C)O)OC(C)CC1N(C)C
1511,0.575953380850027,0.9392436811444416,0.0251786456580692,0.2550744547205605,0.5663919083418643,0.035991819053991,0.0660277652404185,0.0549430884502104,0.349052257047271,0.3695731202444401,0.0447699055666244,1.0,0.572181066321733,0.3569001597767135,0.2057800718310978,0.9483462758751784,0.0155462528714382,0.2211433319157453,0.0228444173057236,0.1679051112055364,0.9951919178614786,0.0380079681990748,0.0379016858397812,0.2790258996018449,0.0275558817636533,0.0336120357108947,0.2040017919696263,0.4876929212077405,0.0770520850867816,CN(C)C(=O)C(CC[N+]1([O-])CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1,1,3.457359874,CN(C)C(=O)C(CC[N+]1([O-])CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
6416,0.574885703374757,0.9416041555959596,0.0185831073457511,0.2394339533833403,0.6371849075800231,0.0474511684613159,0.0118611180447825,0.0969344577554425,0.341559670611319,0.3928504233578468,0.0896308796781557,1.0,0.5142947604488582,0.3571167888085162,0.1982322327168824,0.9494460417599604,0.0,0.4924323034382363,0.0168603293762683,0.2681454023056648,0.7136325185061676,0.2541013378563542,0.0434996864869694,1.0,0.3718160931872186,0.1949339024062506,0.0347447373204499,0.4882608548844962,0.1204364984125953,C=CC[N+]12CCC34c5ccccc5N5C=C6C7CC8C9(CC[N+]8(CC=C)CC7=CCO)c7ccccc7N(C=C(C(CC31)C(=CCO)C2)C54)C69,0,4.383158147,C=CC[N+]12CCC34c5ccccc5N5C=C6C7CC8C9(CC[N+]8(CC=C)CC7=CCO)c7ccccc7N(C=C(C(CC31)C(=CCO)C2)C54)C69
12087,0.5742735487553963,0.707855124050692,0.0128031037827352,0.1184928457346284,0.3657547324192828,0.0118621935246749,0.1356451394743927,0.0436083002938936,0.3491047142915746,0.3609842754482928,0.0197823962175663,1.0,0.5994368298014666,0.3626728408947142,0.1232343704526814,0.8493824659135848,0.0,0.530899368176886,0.0207036511556904,0.0286317194552897,0.8556404398399268,0.0,0.0252803308803699,0.0196170533554805,,0.0,0.1745016950772209,0.4880208344789629,0.2060413113789388,CCSC(=O)NCCCN(C)C,2,2.165522821,CCSC(=O)NCCCN(C)C
4638,0.4425985744302638,0.7082252013127514,0.0208238484530572,0.3047174498068171,0.4179403040296529,0.0471633897729119,0.0115742130494197,0.0254887345313112,0.3250770497329992,0.3972017985633809,0.0379892600421372,1.0,0.5570410521950523,0.3565885615159841,0.1998520517501386,0.946817678889134,0.0,0.423653638762958,0.0188933388408972,0.0561790697707233,0.8568318613272639,0.0,0.0246047707520707,0.0670942432805514,0.0029014175528941,0.0,0.0348577295326795,0.4878635274540341,0.0,C#CCOC(=O)CCCCC(=O)OCC#C,1,3.045792233,C#CCOC(=O)CCCCC(=O)OCC#C
3243,0.6090222342095368,0.7613255986624943,0.0682753023614877,0.1140676978926308,0.56202304875844,0.0482206709712987,0.1358890931613618,0.1026095502979874,0.3472011781967565,0.442429797411812,0.0436768233245903,1.0,0.7663072753713734,0.3587595313312276,0.2346444475543171,0.8451063872101315,0.0231195008188381,0.5286544613263358,0.0902641834737162,0.1025028613255221,0.8560119185857626,0.113301130404828,0.1046008542070305,0.1563928838540698,0.1650623783018172,0.1075550838062146,0.1745242527423208,0.4879008412891215,0.3375324136455822,CN(C)CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3csc(N)n3)C2SC1,3,1.7206466319999998,CN(C)CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3csc(N)n3)C2SC1
12235,0.6089618410573443,0.7639403650447142,0.0465211108691779,0.3156326966554778,0.5349725572081292,0.0,0.0119455389944207,0.0407063917541088,0.3490947832303815,0.4342150667092461,0.0197823962175663,1.0,0.6295093011010983,0.3565301826094332,0.2677717279149137,0.9465549599237916,0.0,0.4979962371681823,0.0422082936728865,0.1016765843802512,0.85568957007313,0.0616086368169413,0.0602888213063015,0.295906418295993,0.135836931736086,0.0231976174669111,0.0348054564822987,0.4880195912271118,0.3527864264588969,Cc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)nc2nc[nH]n12,1,3.107665514,Cc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)nc2nc[nH]n12
6803,0.5765181394079988,0.9352023308916502,0.025127179872919,0.2651689127460872,0.4658456847162413,0.0118621935246749,0.0095357690477465,0.0211200973845766,0.3489018922883338,0.4465961759199211,0.0586052871757957,1.0,0.6001295572827821,0.3584701813094883,0.1899349002057547,0.9563959806483944,0.0,0.4698191354356288,0.0227977227420484,0.0762506896447794,0.8558592806281207,0.0276419261339603,0.0325835512021552,0.1052477348615644,0.0668855020008918,0.0078247811925409,0.0348151356967361,0.4879704980329289,0.1952989773802691,CCC(C)(C)NC(=O)c1cnc2cccc(C)n2c1=O,1,3.038756826,CCC(C)(C)NC(=O)c1cnc2cccc(C)n2c1=O
6348,0.4409069136269015,0.7042495521612471,0.0153170094419921,0.0602161976593431,0.2924617834393019,0.0344912798997517,0.1355784220026505,0.018366848283712,0.3524258177424204,0.3570200131760933,0.0205244918101572,1.0,0.6132783154249699,0.3637467138023695,0.1228149268321213,0.8719888604019274,0.0085386108424209,0.5507057772035864,0.0187783983764659,0.0,0.8535568775568482,0.0,0.025176834473196,,,0.0,0.1650577810859301,0.4882716898456777,0.0,CCOP(O)OCC,2,1.5604195159999998,CCOP(O)OCC
9504,0.5760579160202883,0.9377057984237526,0.1286684217819038,0.2476929485216003,0.5886953702140971,0.1715324235117714,0.0074641972651017,0.1663237472953435,0.346828318705819,0.4644231263374416,0.1450355585129229,1.0,0.6645161732924759,0.3607155341148874,0.1535235542101494,0.9668268110623438,0.1157067034746751,0.4375388371227176,0.1167400010775667,0.0,0.8566513146984517,0.08255578772536,0.1164222462029021,0.0749461277413303,0.4016027409680136,0.0391629173564782,0.0348943914523421,0.4878926735414498,0.1406035560738961,CNC1C(OC2C(OC3C(O)C(O)C(OC(N)=O)C(O)C3NC(=N)N)OC(C)C2(O)CO)OC(CO)C(O)C1O,2,2.36963436,CNC1C(OC2C(OC3C(O)C(O)C(OC(N)=O)C(O)C3NC(=N)N)OC(C)C2(O)CO)OC(CO)C(O)C1O
1564,0.4424273712474189,0.958626190950064,0.0239276311882657,0.238227387898007,0.5417330981510458,0.0473060819358058,0.0102559549569077,0.0234512669090392,0.3472223173098454,0.3924238607717388,0.1526996603239684,1.0,0.4831767529220871,0.3581655523883345,0.1550660883450136,0.954481423370408,0.0055595223406923,0.4228083360471493,0.0217093802194644,0.0798683376910345,0.8567534388412548,0.0913528301737144,0.0242117223163438,0.3373896935087302,0.1185360535269687,0.0801636280363629,0.0348500523884948,0.4879005724445766,0.0,CCCCCC(=O)OC1(C(C)=O)CCC2C3CCC4=CC(=O)CCC4C3CCC21C,3,1.6176146319999998,CCCCCC(=O)OC1(C(C)=O)CCC2C3CCC4=CC(=O)CCC4C3CCC21C
10472,0.5740549276391287,0.7474345836791936,0.0080405392030721,0.3343488158954318,0.4126653414376316,0.0118621935246749,0.0109750738298537,0.0126500513786984,0.3491342632815511,0.3569234284931328,0.0307410671113289,1.0,0.516419913669697,0.3572049452682522,0.1749573564866259,0.9498883814747436,0.0,0.5138169962088949,0.0072951276018749,0.0535126528546587,0.8556526619852836,0.0115556796277628,0.0130263272605951,0.109122194178415,0.0239506741958061,0.0060459814369954,0.0348051343549039,0.4880208226345996,0.0903674579136063,C/C=C/C(=O)N(CC)c1ccccc1C,2,2.132,CC=CC(=O)N(CC)c1ccccc1C
4739,0.5736082259222599,0.7300385650061548,0.0330449929729408,0.1183870304774342,0.4780089713264214,0.0482206709712987,0.1356950582942061,0.0464638228211976,0.3472273160267077,0.4214446283767176,0.0279555612722805,1.0,0.6685971920943358,0.3572688029881915,0.215249889170453,0.8490223516014513,0.0119220905913562,0.5450259561254782,0.048156462707207,0.0775956207889407,0.8559981265086475,0.0051802694592421,0.0425206463366568,0.1432936715650808,0.0413540817641928,0.0069812980203296,0.1745110562403187,0.4879010703070576,0.0568522152024763,CSCCC(NC(=O)CCSC(=O)c1ccccc1)C(=O)O,2,1.931272213,CSCCC(NC(=O)CCSC(=O)c1ccccc1)C(=O)O
5514,0.5775968133277207,0.7202247668145249,0.0248342207882182,0.2944556286439702,0.3868977916330907,0.0,0.0660245103992661,0.0284092560864287,0.3524377913891422,0.377793625478366,0.0294397524574623,1.0,0.6517947038717379,0.3622026947574852,0.183798317326772,0.9744361339870424,0.0,0.5624029773425159,0.022531922918051,0.0572634389105794,0.7226984019655017,0.0144410045370474,0.0387715937564205,,0.0345428495674741,0.0024334605870882,0.2040017836070757,0.5350167320935133,0.4764900118837152,CNc1nc(Cl)nc(NC(C)C)n1,2,2.429560653,CNc1nc(Cl)nc(NC(C)C)n1
11273,0.4435633914691315,0.7636000705086089,0.0316316633345869,0.3171936845459759,0.4277869195874875,0.0479161820785105,0.0119739137122318,0.0175739876932765,0.3490588545139974,0.4807952714882301,0.0098403691026644,1.0,0.5894515293782403,0.356301714470004,0.2417746829723969,0.9452544690233594,0.0055838759325439,0.3755318513174385,0.0286991972126937,0.0265388823119662,0.858034225669793,0.0292216247283293,0.0306208075428794,0.1387423279590039,0.1030772129280327,0.0077408519325172,0.0348880463192621,0.487758729383698,0.0,COc1cc(O)c2c(=O)oc(CO)cc2c1,2,2.346736236,COc1cc(O)c2c(=O)oc(CO)cc2c1
10000,0.577234858270659,0.9364605236669468,0.0354242958094974,0.1158404189128837,0.4874536024036362,0.0238309007783555,0.1357918970506059,0.0307544962680463,0.3253208432707579,0.491607408144128,0.0321397067528783,1.0,0.900010642491385,0.3590287719766209,0.3472401145428209,0.8478275551961972,0.0138612895070346,0.5139835197343209,0.0594026687739084,0.0831011135840619,0.856852538617211,0.0387813844113108,0.0741116956846811,0.0377508792836546,0.0305022958324329,0.1202768911524613,0.2040282200197591,0.4876756890883517,0.2051160293167593,CN(SC(Cl)(Cl)Cl)C(=O)ON=C1SC(=C(C#N)C#N)SC1(C)C,2,2.904479241,CN(SC(Cl)(Cl)Cl)C(=O)ON=C1SC(=C(C#N)C#N)SC1(C)C
3078,0.5741386391489003,0.7634465075023447,0.0165996951641956,0.2792470517908663,0.5459749743697598,0.0360730931208359,0.0120971070505087,0.044400297990044,0.3524453611853256,0.3895406535401794,0.0469045206894423,1.0,0.5181726581503452,0.3564737251792956,0.1959720913590175,0.9462212276142864,0.0,0.3750674610455649,0.0150607927300156,0.0794020542574952,0.8537561777763367,0.032868178393137,0.0257513593359628,0.4165493030277755,0.1696224454533288,0.0167517576133235,0.0347723134298795,0.4881715589138394,0.0434803844618323,COc1ccc2c(c1)-c1c(ccc(OC)c1O)CC(CCc1ccccc1)N(C)CC2,1,2.921737444,COc1ccc2c(c1)-c1c(ccc(OC)c1O)CC(CCc1ccccc1)N(C)CC2
4991,0.4394282183799729,0.7394831682115209,0.008008867950672,0.2998092257184311,0.4214053612641641,0.0126340903972739,0.0109731752083734,0.0052246875684245,0.3526666545709417,0.329927255680522,0.0861037541776324,1.0,0.4309371199256104,0.3572311353298247,0.1352032304151124,0.9499242672292264,0.0,0.6148521067524538,0.0072663924857671,0.0,0.7122061852177872,0.0125062767852494,0.0058774851632237,0.0949751703109792,0.0145070877644708,0.0060459814369954,0.0347354023896483,0.4883121833473365,0.0,CCCCCCCCCc1ccccc1O,3,1.34312488,CCCCCCCCCc1ccccc1O
11610,0.4394243713696875,0.937502040973275,0.008008867950672,0.2540495099700274,0.4119447274085981,0.0126340903972739,0.0104696702487309,0.0113950958760366,0.3527143845873417,0.2700698306726191,0.0696556297245132,1.0,0.4275380812356322,0.3583447588429628,0.1240900681983305,0.9554175961608354,0.0,0.6073282846248524,0.0072663924857671,0.0,0.7113030525047278,0.0411818340187519,0.0056036518987619,0.0891310126809923,0.0290743092878209,0.0458811750147365,0.0347353495985976,0.4883122366028484,0.0,CC1=CCC(C=CC(C)C(C)O)C1(C)C,2,2.221873069,CC1=CCC(C=CC(C)C(C)O)C1(C)C
712,0.4423044479450804,0.7078820188378669,0.0104119242265286,0.3807440180559278,0.2677615743295912,0.0235816948864559,0.008681837567014,0.013284044807376,0.3490322524197808,0.4114170558431587,0.0103079165089854,1.0,0.5453926297511543,0.359263608705781,0.1524673386776728,0.9598111902989892,0.0,0.409217763551197,0.0094466694204486,0.0265811120099755,0.8565160082571639,0.0,0.0117564506149357,0.0182557251738753,,0.0,0.0348405798911509,0.4879505786120871,0.0,CC=CC(=O)OC,2,1.495357849,CC=CC(=O)OC
3202,0.5761961839095535,0.7613272813500858,0.0730457847542508,0.114073727719872,0.5388286430426251,0.0846856621469282,0.1358801435519038,0.0741978994217202,0.3417891236174485,0.473113681432116,0.016936217706955,1.0,0.7903536870705165,0.3580777326169028,0.2703302334400435,0.8451083256616784,0.0414658245952826,0.4790280019748565,0.0855049298683571,0.0487038047960944,0.8562669007078586,0.0993520480548406,0.0881950701434714,0.1261932231234739,0.2022054802764519,0.0955818070392029,0.1745175834230958,0.4877086074976203,0.210460317175304,C=CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOCC(=O)O)c3csc(N)n3)C2SC1,3,1.6565370680000002,C=CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOCC(=O)O)c3csc(N)n3)C2SC1
1063,0.4397857665129303,0.7042267289127924,0.024026603852016,0.2836991648322601,0.2393144360165433,0.0379022711918217,0.005067501499139,0.0350769164596125,0.3524658694710766,0.3182186617919569,0.0090982735100735,1.0,0.5509332688931463,0.3626581690018691,0.1028826550860046,0.9762089693799356,0.0060587090966886,0.6937517215483477,0.0217991774573013,0.0,0.711502692337243,0.0,0.0167948324607754,0.0258174941318504,,0.0,0.0347545715157558,0.4882583868808412,0.0,OCC(O)CO,3,0.964187909,OCC(O)CO
5929,0.4422894372141468,0.7069564899053765,0.0184207921772006,0.3359165470370316,0.238286411496581,0.0362157852837298,0.003721612617265,0.0251249550991639,0.3473440797742157,0.4328743159623596,9.134120781371808e-05,1.0,0.5845240895729156,0.3638479967543823,0.1437221208032383,0.9814246879961788,0.0059250464290919,0.5028095204769757,0.0167130619062157,0.0311036371654511,0.8556700408325206,0.0,0.0171814533091096,0.0129087470659252,,0.0,0.0348409492677787,0.4879361737203034,0.0,COCC(=O)O,2,1.907733544,COCC(=O)O
8591,0.5886676647590663,0.7374680608224107,0.0074585799402205,0.3336166378002368,0.5129072699925605,0.0,0.0112362426415517,0.019576814860082,0.3524658694710763,0.3294686176207728,0.0205244918101572,1.0,0.4920735834914035,0.3572423753557102,0.2063197709435389,0.9500882266016798,0.0,0.4720003459837,0.0067671198433936,0.0821443723099485,0.7273548278993813,0.0197704806794818,0.021549380742606,0.2312989437200245,0.0212644230231518,0.0200085774776548,0.0183701033030915,0.5302486407048145,0.1560104147721143,CCN(CC)c1ccc(C=NN(c2ccccc2)c2ccccc2)cc1,3,1.535893868,CCN(CC)c1ccc(C=NN(c2ccccc2)c2ccccc2)cc1
6651,0.5740460915975849,0.9583072880160842,0.0381242700766048,0.2438735399556766,0.4908914408702453,0.0724315705674597,0.0093834622669809,0.070921450590642,0.3488852916990661,0.4354625728174408,0.0746674131888128,1.0,0.5975034892114971,0.3587172100256439,0.171836114494939,0.9572206096519508,0.0288431658217679,0.4147636206706865,0.0345898960147985,0.0572634389105794,0.8568566439068886,0.0522299782642301,0.043965435237833,0.1283964243756739,0.0825194830327841,0.0490521307512847,0.0348639346439546,0.4878635054719881,0.0611329901165941,CC1C(=O)OC2CCN3CC=C(COC(=O)C(C)(O)C1(C)O)C23,1,3.692821559,CC1C(=O)OC2CCN3CC=C(COC(=O)C(C)(O)C1(C)O)C23
11688,0.5747864339117579,0.9349715049673242,0.0207129990696569,0.2631825459452057,0.3331273529208275,0.0346731887198399,0.0035974556685038,0.0454219224921285,0.3472796716765711,0.4635997626745552,9.134120781371808e-05,1.0,0.5920569809820809,0.3639861909252754,0.1010347329153106,0.983062624653648,0.006048062309157,0.43595743773272,0.0187927659345198,0.0,0.8565206332015111,0.0,0.0245834654577936,0.0105399478433887,,0.0,0.0348394111310077,0.4879538403405653,0.2367765496854653,C[N+](C)(C)CCOC(N)=O,0,3.5658419180000003,C[N+](C)(C)CCOC(N)=O
9411,0.5740528766491504,0.7274389507314168,0.0080405392030721,0.3239972726652118,0.3990233878268361,0.0118621935246749,0.010940175316115,0.0242192931670989,0.349142057075692,0.3409498620777676,0.029998971518738,1.0,0.5163128600218585,0.3572491774532464,0.1622586726033041,0.950057244217348,0.0,0.4963137936423375,0.0072951276018749,0.0572634389105794,0.8556508387059961,0.0063445084526332,0.0128276083162179,0.0903827844603739,0.0072535438822354,0.0069812980203296,0.0348051308175469,0.4880208315056782,0.0937947037461257,CCN(CC)C(=O)Cc1ccccc1,2,2.365201992,CCN(CC)C(=O)Cc1ccccc1
12850,0.5740452852855744,0.7257291347840068,0.0049367564678635,0.2860620694858948,0.4729444611233176,0.011719501361781,0.066024650564369,0.0303622293753802,0.3526667880777981,0.332373501144926,0.0288805333961865,1.0,0.5452226727876264,0.3572735142961499,0.1950729662930058,0.9501845053782568,0.0,0.381709955612033,0.0044790862233077,0.1094186116130861,0.8535994616519396,0.0126890169052664,0.0197552051966301,0.1531594220442631,0.011514283189158,0.0139625960406593,0.2040017854732705,0.4882402781027546,0.0654746354062235,CC(COc1ccccc1)N(CCCl)Cc1ccccc1,2,2.084694933,CC(COc1ccccc1)N(CCCl)Cc1ccccc1
4092,0.3459309854781234,0.7527314010034586,0.0,0.2841170515879719,0.2946672938135876,0.0,0.0663343167763481,6.257541731269304e-05,0.3472900105940853,0.3516872220506876,9.134120781371808e-05,1.0,0.5930690893729846,0.3587399270791595,0.461891816810858,0.956478064607848,0.0,0.6649514874642719,0.0,0.0,0.601216073239602,0.0,0.0223681281757329,,0.0345428495674741,0.0,0.2040305288163592,0.7879426711998201,0.0,C=C(Cl)C(Cl)=C(Cl)Cl,1,2.658729507,C=C(Cl)C(Cl)=C(Cl)Cl
11300,0.442252559328254,0.7069455370200163,0.0147667214315406,0.2922517826703352,0.204328640270571,0.0244962839219488,0.0660242594802843,0.0172029765039333,0.3472448454013676,0.4174597015239719,9.134120781371808e-05,1.0,0.7425946252695479,0.3638785901598257,0.2436401450511945,0.9812478665002664,0.0059250464290919,0.5840032336930114,0.013397747885275,0.0,0.8556534354177262,0.0,0.0165387673265194,0.0129087470659252,,0.0,0.2040017794430084,0.4879531186300924,0.0,O=C(O)CCl,1,3.016376629,O=C(O)CCl
7568,0.596123811300415,0.7722404443488652,0.0209624101823076,0.3307880456598297,0.416391635138378,0.0,0.010690706751114,0.0095281045144606,0.3490677607294021,0.443526925665389,0.0103079165089854,1.0,0.6080663007311323,0.3574505245300228,0.2034049825382964,0.951091144556738,0.0,0.4411601838274415,0.0190190549738689,0.0308318529378149,0.855688960044346,0.0566463448610698,0.0260594782560327,0.075347227356973,0.0479013483916122,0.0259477757899646,0.034805410447773,0.4880197482106799,0.2533531950978925,Cc1c(N)c(=O)n(-c2ccccc2)n1C,2,2.077570949,Cc1c(N)c(=O)n(-c2ccccc2)n1C
12725,0.575273620035764,0.7558673973304736,0.0342960074427443,0.3243453511832767,0.5426092111772846,0.0590255832975868,0.0113639550914959,0.036334529280509,0.3488670374430825,0.4252130359983896,0.0197823962175663,1.0,0.5971848369632708,0.3570231158552225,0.2246058128711516,0.9489284219944946,0.0059250464290919,0.3802305275400107,0.0311165388552647,0.0800801536032634,0.8567731279927563,0.047392695727953,0.0444571353267554,0.2824894321201519,0.1052853251590849,0.0299949874190335,0.0348534300664127,0.4878991039066945,0.0834755057743644,COc1ccccc1OC(=O)CNC(=O)Cc1ccc(C(=O)c2ccc(C)cc2)n1C,2,2.462361848,COc1ccccc1OC(=O)CNC(=O)Cc1ccc(C(=O)c2ccc(C)cc2)n1C
9912,0.5751723886726048,0.7732124966594403,0.0227755893822126,0.297971223681788,0.5517939343566963,0.0471633897729119,0.0660684080837822,0.023872337137212,0.34888826883136,0.4083084492469829,0.0197823962175663,1.0,0.6302672251816739,0.3566199823817009,0.2808597359890063,0.9469823897936276,0.0059250464290919,0.3751380132895584,0.0206641403710421,0.1167573245558349,0.8566936008524131,0.0783446714432806,0.0441421398623991,0.3843505860244142,0.1984951794527098,0.0377800004231089,0.2040105875708528,0.4879093137461899,0.0441656125976662,COc1ccc2c(c1)c(CC(=O)Oc1cccc(Cl)c1)c(C)n2C(=O)c1ccc(Cl)cc1,1,3.139078625,COc1ccc2c(c1)c(CC(=O)Oc1cccc(Cl)c1)c(C)n2C(=O)c1ccc(Cl)cc1
5352,0.5740548747313181,0.7505287808589984,0.0308161285852847,0.11726767269545,0.4670494817524856,0.0489925678438977,0.1356616449194301,0.0450843600094208,0.3472655093085331,0.4248680932556062,0.0264106974155358,1.0,0.699378400578737,0.3572574818592909,0.2359036828319706,0.8493817164519898,0.0172561193241704,0.5190706358241028,0.0509832797543147,0.0775956207889407,0.8558317172136384,0.0443938463634483,0.043108927195808,0.168012046997239,0.0918659348404613,0.0481947551875285,0.1745089930301482,0.4879096741919501,0.0700211954417741,O=C(O)C1CSC(c2ccccc2O)N1C(=O)CCS,3,1.577544462,O=C(O)C1CSC(c2ccccc2O)N1C(=O)CCS
1971,0.5769932990867488,0.7051361850821118,0.031303074090936,0.315822551321353,0.3517503524470309,0.0,0.0052098177707161,0.0380958025771906,0.3252516316468303,0.299221368849382,0.0095658209163945,1.0,0.5301197351438173,0.3622685510987937,0.1124626293092045,0.9755852214950944,0.0,0.5010658765306217,0.0284010703830749,0.1712481321618102,0.7230282630673041,0.0,0.0242126220447825,,,0.0,0.0177835595166978,0.5348713629851143,0.414325136971318,N#CCCN(CCN)CCN,2,1.535761376,N#CCCN(CCN)CCN
696,0.4422707363251459,0.7114534380891533,0.0104119242265286,0.3162307934520662,0.4541575830673602,0.0235816948864559,0.0113317012131853,0.0127756549743119,0.3491601793635678,0.4138941963003084,0.0095658209163945,1.0,0.4903103553252962,0.3570778072792817,0.2278050185388861,0.9492158813857302,0.0,0.4144857471602086,0.0094466694204486,0.0546706468953372,0.8565206221620731,0.0126890169052664,0.0125014544365589,0.1502884383855581,0.009937452469845,0.0139625960406593,0.0348393049513858,0.4879542678992941,0.0,O=C(C=Cc1ccccc1)OCCc1ccccc1,3,1.526878364,O=C(C=Cc1ccccc1)OCCc1ccccc1
5333,0.5742907605988077,0.9391308837313024,0.0185831073457511,0.2430032033282236,0.5081946448604943,0.0252681807945478,0.0111876497059681,0.0532533513037297,0.352634583436721,0.329215531121454,0.0916641672358773,1.0,0.5419926743607152,0.35714239381801,0.1784560917533137,0.9495635268783283,0.0,0.4730994331444831,0.0168603293762683,0.1840440290086971,0.7133869082157064,0.1580821583289689,0.0270747122391752,0.2672507456377245,0.2645267775113331,0.1001751738104811,0.0347446572609059,0.4882607376436439,0.1176744065989489,CCC1C2CC3C4N(C)c5ccccc5C45CC(C2C5O)N3C1O,1,3.0514053710000004,CCC1C2CC3C4N(C)c5ccccc5C45CC(C2C5O)N3C1O
4242,0.5745836007292071,0.9376925174517874,0.0231952334765137,0.0311478908260629,0.5433375174585248,0.0568771873806594,0.1357382069535797,0.0449243757322646,0.3505110086543702,0.3722731958245608,0.1903230309720221,0.810643957316324,0.5060592573869004,0.360900329330324,0.108763493134376,0.8697134871737894,0.007764696462892,0.1223322599366321,0.0245685242721933,0.0,0.9948889293565152,0.0132649096833686,0.039577045272785,,,0.0192381951286237,0.1650834162395912,0.4881062709691685,0.0446917573993436,CCCCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+]1(C)CCCCC1,2,2.877299227,CCCCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+]1(C)CCCCC1
2176,0.4404227058580099,0.7446187950386575,0.0109622122369801,0.331297081093833,0.413592680742285,0.035158504085343,0.0111921761088851,0.0216241393385331,0.3523329059157721,0.4003319721637223,0.0103079165089854,1.0,0.5255141591653913,0.3570407093290412,0.1748604215900388,0.948948543471678,0.0,0.3751819590489694,0.0099459420628221,0.0508776311414073,0.8539572967381347,0.0138140518913122,0.0189276469949549,0.1055685471015565,0.0479013483916122,0.0045344860777466,0.0347770982370961,0.4881693283227464,0.0,CC=Cc1cc(OC)c(OC)cc1OC,2,2.314278234,CC=Cc1cc(OC)c(OC)cc1OC
8634,0.3447271850229934,0.7130779510718718,0.0,0.1184418937518805,0.4252229987745918,0.0,0.1356454456454812,6.257541731269304e-05,0.3544952100901741,0.3159330210401453,0.0158038869754486,1.0,0.5828220061871573,0.3572739707067013,0.309070240617387,0.8493220991595755,0.0,0.60793996989022,0.0090874804691007,0.0905294894399984,0.576748253471674,0.0250125535704988,0.0184812420641561,0.1648114455428066,0.0191754998287492,0.012091962873991,0.2040105792047556,0.7858162053949109,0.0,Clc1ccc(CSc2ccc(Cl)cc2)cc1,3,1.651917352,Clc1ccc(CSc2ccc(Cl)cc2)cc1
2472,0.5741070695463886,0.7288033933069792,0.0513549357667412,0.0279597535214389,0.4720380767464437,0.0608547613685726,0.2095021680697008,0.0526557504918481,0.3468281064868621,,9.134120781371808e-05,1.0,0.8160945624649072,0.3574507312277518,0.2610899032602961,0.7531695058934863,0.0300833820210637,,0.0647689517070454,0.0,0.856004412316469,0.0094099417609976,0.0612033820776611,0.1225982477872309,0.0285609651806986,0.0060459814369954,0.5475369799292402,0.4878636938353486,0.1095436586916098,NC(=O)Nc1ccc([As](SCC(=O)O)SCC(=O)O)cc1,2,2.594,NC(=O)Nc1ccc([As](SCC(=O)O)SCC(=O)O)cc1
5792,0.4422713366697723,0.7069613832992145,0.0104119242265286,0.3001564782809132,0.4170058132018516,0.0235816948864559,0.0089005473829679,0.0127756549743119,0.3473346044116264,0.3914815423642933,0.0963203294788042,1.0,0.4542859076838868,0.3591415935554699,0.1153758234780538,0.9593154939060532,0.0,0.4099061643280594,0.0094466694204486,0.0302896683678868,0.8565175192993058,0.0,0.0120637532070379,0.0230757186016199,,0.0,0.0348393049357422,0.4879542905590195,0.0,CCC=CCCCCCCCCOC(C)=O,3,1.4797384219999998,CCC=CCCCCCCCCOC(C)=O
7581,0.5748135250924589,0.9400717664724438,0.0258120707060709,0.0313338256984406,0.4662429301126772,0.0208265225705754,0.135912425161587,0.0465526301046923,0.3467643633249642,0.3959661341254413,0.0180546558295065,1.0,0.640249763985496,0.3565526857548476,0.1781831359050951,0.8464658409415639,0.0099489743934044,0.5312333855284695,0.0264291230401752,0.1034390528658755,0.855019659493212,0.0365147320579446,0.0381624222190306,0.1667654913596268,0.0479013483916122,0.0198585342388572,0.1745499568233717,0.4879906388746977,0.1842770930683711,CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1,2,2.002222666,CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1
2036,0.5760798661633044,0.7287955993526595,0.0394465448643084,0.1184532631000295,0.4792429599095454,0.0588828911346929,0.1356453095594713,0.061862649294036,0.3485111143809173,0.5000379494017853,0.0177241567708261,1.0,0.7078802012219092,0.3601624290563054,0.1925107538538676,0.8493599009256446,0.0117884279237596,0.4192053486703869,0.0448770675814011,0.0828098565515553,0.856721822026128,0.0103605389184842,0.0577586054722779,0.0824214422089224,0.0349164124699611,0.0036275888621972,0.1745016995794424,0.4879005585478981,0.1732785707679101,CCOC(=O)C(=O)Nc1cc(SCCOCCOC)ncn1,2,2.313574606,CCOC(=O)C(=O)Nc1cc(SCCOCCOC)ncn1
6404,0.5815771103486174,0.7772259429136352,0.0428076565252677,0.3035882626642729,0.510320903231844,0.071835581731713,0.0132545652540532,0.0302899422028458,0.3468508393280181,0.4685940560130728,9.134120781371808e-05,1.0,0.6378370108431047,0.3552501727413864,0.2908196583062146,0.94026475405941,0.0108118540460491,0.3758085978940082,0.0388391013092436,0.0736657273974529,0.9952020646451992,0.0518549666022148,0.0496758162476085,0.2505060441171722,0.2748773978172745,0.0199986920216332,0.0349654997258488,0.4852833317918276,0.0510364939056498,COc1cccc2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c12)OCO3,1,3.268286652,COc1cccc2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c12)OCO3
5428,0.5747315199568119,0.7098695985555943,0.0154041053860923,0.3629091642096175,0.273497521298272,0.0,0.0092923569711659,0.0051008047451051,0.3548210810227134,0.3228830673665868,9.134120781371808e-05,1.0,0.5691256524531575,0.358636930334777,0.2042675853394959,0.9571580953397136,0.0,0.5392644012865284,0.013976042096945,0.0791003040364345,0.713625726500873,0.0089724899003046,0.0123563235772132,0.0365114503477506,,0.0054076901935295,0.0175682252859512,0.5354176233444893,0.3322640677738925,Nc1ccncc1,0,3.67263808,Nc1ccncc1
6120,0.5736075122486366,0.7269724703604341,0.0262871394920722,0.2683275289655309,0.3350736220819745,0.0363584774466237,0.1355728176071058,0.0291535287629237,0.3468371867137247,0.4235357160782395,0.0192231771562905,1.0,0.7345882364499812,0.3625484270822585,0.1852141460684014,0.8507846148726713,0.0119220905913562,0.5493740310192331,0.0377866776817944,0.0554570054420248,0.855824044701737,0.0,0.0289715752336109,0.0213118718430335,0.0239506741958061,0.0,0.1744982628884714,0.4879123627553489,0.1208830531779108,CC(=O)NC(CS)C(=O)O,2,1.581068169,CC(=O)NC(CS)C(=O)O
694,0.5749799533371089,0.7395709601826668,0.010206061085928,0.3439020191142566,0.3209050782801613,0.0,0.0075502535424462,0.0101390340728975,0.3543451502614697,0.3165816515577557,0.0307410671113289,1.0,0.5299655822266747,0.3601728549058384,0.1696892192780546,0.965097229884402,0.0,0.5087509602871345,0.0092598911657477,0.0271096853185327,0.7170996797676876,0.0179449798006093,0.0130602225938458,0.0213118718430335,0.0239506741958061,0.0031415841091483,0.0175936465437298,0.5353626165289922,0.2731493771017048,Cc1cnc(C)c(C)n1,2,2.180633087,Cc1cnc(C)c(C)n1
7188,0.4423082810613028,0.9352068203179444,0.0140659949721886,0.2187784661045266,0.4726208463317056,0.0353011962482369,0.4200408241243512,0.018946063281924,0.3491025218675707,0.4561467336829923,0.0681714385393314,1.0,0.5484900430845653,0.3574625544307971,0.1909703151043733,0.8653136634536277,0.0,0.393225891504219,0.0127619834413893,0.015618680184498,0.8565717098125533,0.0317100888259794,0.025161939655198,0.1545041261579287,0.0333590028960697,0.018871444856078,0.9999563739169104,0.4879380148299665,0.0,CC1CC(OC(=O)COc2ccc(I)cc2)CC(C)(C)C1,3,1.7294585409999998,CC1CC(OC(=O)COc2ccc(I)cc2)CC(C)(C)C1
985,0.4422957667202365,0.7260222879654811,0.0140659949721886,0.2651515219571564,0.4122468998363673,0.0353011962482369,0.0073509914198396,0.0256248614226001,0.3473358236043962,0.3918530779296888,0.0769038226553214,1.0,0.493610492413112,0.3607042817802794,0.1234526549726167,0.9668772071425334,0.0,0.4122462398029457,0.0127619834413893,0.0842686046560849,0.8565613822295086,0.0103605389184842,0.018943134543467,0.0962355570403542,0.0239506741958061,0.0104719470304945,0.0348413026205372,0.4879395854980463,0.0,CCCCCC1COCCC1OC(C)=O,3,1.535082805,CCCCCC1COCCC1OC(C)=O
5984,0.576111556632614,0.934972717118679,0.0091292385043251,0.2659806723360803,0.4382092329797765,0.0114955351320421,0.0072416449632121,0.0256242585493123,0.3524241178757176,0.3493032919637825,0.124001673011956,1.0,0.4415537506781,0.3609493830097531,0.0895417089107101,0.9681590679973964,0.0,0.2197296387772613,0.0082828972180815,0.0,0.9951907639915384,0.0,0.0125605831266632,,,0.0,0.0347619189632919,0.487701215101774,0.0730891358501482,CCCCCCCCCCCCCC[N+](C)(C)[O-],2,2.071062981,CCCCCCCCCCCCCC[N+](C)(C)[O-]
1962,0.5755040041610437,0.7376114896567646,0.0133098438211366,0.2892777120172911,0.4806048717177927,0.011719501361781,0.0660274571478863,0.0258725069857828,0.3524254231651282,0.338725617640127,0.0776459182479123,1.0,0.5452012328236544,0.357243901287183,0.1514846844365177,0.94990562060045,0.0,0.5067932713030336,0.0120759325443149,0.1081397432673269,0.8533601472746067,0.0115556796277628,0.0259215673974173,0.1719586798594063,0.0391923478606474,0.0060459814369954,0.2040017868574311,0.4882402525060788,0.115288266177595,CCCC/N=C(\NCCCC)C(OCC)c1ccc(Cl)cc1,1,3.169321684,CCCCN=C(NCCCC)C(OCC)c1ccc(Cl)cc1
7207,0.574248461009842,0.937309226143385,0.0185831073457511,0.2647262588632765,0.5783084934761304,0.0252681807945478,0.012001597737998,0.0467572759820759,0.3524262523997925,0.3468099102400662,0.173966111395263,1.0,0.4762178676931903,0.3567368243393261,0.1402513096277485,0.9475170087059782,0.0,0.5402772028898178,0.0168603293762683,0.1717903167317382,0.7126562706869024,0.0368035844001598,0.0267280860389583,0.2331507538603883,0.0850154632336355,0.0199517387420851,0.0347447743722124,0.4882607460842725,0.0737996696475036,CC(C)(C)c1cc(CN2CCN(Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)CC2)cc(C(C)(C)C)c1O,3,1.718350531,CC(C)(C)c1cc(CN2CCN(Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)CC2)cc(C(C)(C)C)c1O
6643,0.9958092084621676,0.959987875430232,0.0392446406302579,0.2341219313155149,0.5702240104952221,0.1051038800488905,0.0108386855540387,0.0654524167347295,0.3471524526980076,0.4060954339212463,0.1318873330992773,1.0,0.5965348011978284,0.3575751012192111,0.1898098463156873,0.9515813819730912,0.0816352022256616,0.4192285219340053,0.0356064007471129,0.1035576056113457,0.99529119149961,0.1541832013503886,0.0552708156612153,0.2319000190334316,0.1306239667025729,0.0846477019788643,0.0608378391082433,0.4132079073738024,0.0,CC(=O)OCC(=O)C12OC(C)(C)OC1CC1C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC12C,0,4.548065485,CC(=O)OCC(=O)C12OC(C)(C)OC1CC1C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC12C
5515,0.5769655839388201,0.9349710179022718,0.0094182386824758,0.0207332806071241,0.2930570363628807,0.0,0.6409998462340103,0.0061311122012259,0.3252494683954106,0.4039353826897741,0.0184844089348884,1.0,0.8283932227563401,0.3622968388992241,0.4060705876127735,0.4905702910770729,0.0059586816922515,0.5003827933694832,0.0085451051525655,0.0280895348853616,0.7230244164541659,0.0,0.0292337349621481,,,0.0,0.2040575579946671,0.5348788482784497,0.1326557831337089,N#CCC[Si](Cl)(Cl)Cl,2,1.7312824759999998,N#CCC[Si](Cl)(Cl)Cl
10226,0.5736922294966547,0.9390794701162292,0.0151744888061917,0.2501055975937167,0.506198607133461,0.0235816948864559,0.0116020560557836,0.0254992578269866,0.3472920339486507,0.3923948550688069,0.0756025080014548,1.0,0.5035204572629955,0.3568914145494111,0.1722391658068099,0.9483077830187784,0.0053748415262029,0.4131388083637604,0.0137677125051633,0.0567212543406513,0.856548241475416,0.0089724899003046,0.0183583880190905,0.2313551537633574,0.0510179336975878,0.0139625960406593,0.0348393684517939,0.4879540962274198,0.0463615165940236,CCC(OC(C)=O)C(CC(C)NC)(c1ccccc1)c1ccccc1,0,3.887360238,CCC(OC(C)=O)C(CC(C)NC)(c1ccccc1)c1ccccc1
2930,0.4422621745007495,0.7109964334716234,0.0104119242265286,0.314283637512648,0.3805377393215589,0.0235816948864559,0.0098099316341263,0.013284044807376,0.3417672831802368,0.4765784978700275,0.0496900265284907,1.0,0.4835546276133731,0.3583755145999239,0.1379731622325373,0.9555646435932352,0.0,0.4160014952232395,0.0094466694204486,0.0,0.8552744056353412,0.0,0.0120584686198546,0.0612019171418466,0.0036267719411177,0.0,0.0348391658112792,0.4879544030996682,0.0,CC(C)=CCCC(C)=CCOC=O,3,1.482547264,CC(C)=CCCC(C)=CCOC=O
955,0.4407288448630129,0.7403033856352945,0.00730814149132,0.3146614068208802,0.3765024892077464,0.023439002723562,0.0109647838935518,0.0069294591738843,0.3527100607310804,0.4550814598944514,0.0292568759261472,1.0,0.5163339811206057,0.3572244960130041,0.1900615128184775,0.9498723712190223,0.0,0.4198455884234681,0.0066306280418814,0.0,0.8541637565889716,0.0272792281255062,0.0135139314401095,0.1139989639395201,0.0239506741958061,0.0126407582727362,0.0347843347126824,0.488203387431909,0.0,CCCc1ccc2c(c1)OCO2,2,1.861275293,CCCc1ccc2c(c1)OCO2
7491,0.5744892579676997,0.9356416367024694,0.0,0.2526389338852501,0.3842461282242707,0.011091493833384,0.005625248262344,0.0310583896178483,0.3524258177424201,0.3381705986526505,0.0788555612468242,1.0,0.3995117067447594,0.3623713105907191,0.0774571491349487,0.975398514195427,0.0,0.5249294026016176,0.0,0.0,0.5711810429244433,0.0,0.007677473680802,,,0.0,0.0175454777708582,0.5354781164847913,0.1111647585283756,CCC[N+](CCC)(CCC)CCC,2,1.7518457530000002,CCC[N+](CCC)(CCC)CCC
10090,0.5732581118607623,0.7460804142305916,0.0311249232961855,0.3352550864826277,0.4563067549486318,0.0471633897729119,0.0110523290630507,0.0122564220680477,0.3472820026541398,0.4686149585403725,9.134120781371808e-05,1.0,0.6215439635746957,0.3572542779792295,0.2630639138026824,0.9500137661549372,0.011973108738249,0.4482133981079547,0.0282394353549684,0.0,0.8569464446254974,0.0157544502136308,0.0305670517980941,0.1637956439654134,0.0599266313583953,0.0130272794573251,0.034857942248185,0.4878630737213059,0.055997559437518,NC(=O)Oc1ccccc1C(=O)Oc1ccccc1,2,2.012406934,NC(=O)Oc1ccccc1C(=O)Oc1ccccc1
4929,0.9956564639709982,0.7400999835444075,0.0228230962608127,0.2928823116919657,0.4968093499663072,0.0578830501061423,0.0660274309461633,0.0239842926097164,0.3252464831949357,0.4479588008858505,0.0193148488112453,1.0,0.7072972122417673,0.3565896047617803,0.2755324049742255,0.9468226878571212,0.017757845123953,0.3947719758601546,0.0207072430452039,0.0271096853185327,0.9951936309675248,0.0265535310873126,0.0443186947238245,0.1825754143494035,0.0731219213435424,0.0101017490821426,0.2040017879956873,0.413259503781189,0.0527547727947934,C#CCOC(=O)[C@@H](C)Oc1ccc(Oc2ncc(Cl)cc2F)cc1,2,2.400112279,C#CCOC(=O)C(C)Oc1ccc(Oc2ncc(Cl)cc2F)cc1
610,0.5771651632341446,0.7719275598918147,0.0287733328054791,0.2290932075859804,0.4391997067533423,0.0,0.2091794543680992,0.0193726594955367,0.348893576378144,0.4774965909658888,0.0199652727488814,1.0,0.7563266112776874,0.3563446164078561,0.2757189291579917,0.9456468607200116,0.0111656055526925,0.4873040022907945,0.0261058529839621,0.0308318529378149,0.8558757493706741,0.0544380829636738,0.0455295230113425,0.05140977839018,0.071686106072974,0.0227302816333771,0.5908965428458226,0.4879707581965888,0.3083087651329118,CC#CCn1c(Br)nc2c1c(=O)[nH]c(=O)n2C,2,2.033587499,CC#CCn1c(Br)nc2c1c(=O)[nH]c(=O)n2C
9005,0.5774939147842246,0.7488873019698864,0.0376729547299035,0.3360096599595293,0.3357982363024105,0.0,0.0098302860831915,6.257541731269304e-05,0.3250420251378708,0.4285892759370479,9.134120781371808e-05,1.0,0.3783626748292641,0.3580438511635528,0.4742340661957298,0.9545525436401292,0.0110635665297571,0.5102873143223252,0.034180420610262,0.0,0.7239256376596259,0.0,0.0227754097483989,0.0730229006955013,0.0145070877644708,0.0,0.0178179391553524,0.5348314766794517,0.4287047978836474,N#CC(C#N)=C(C#N)C#N,0,4.408558783,N#CC(C#N)=C(C#N)C#N
12028,0.5740905180092202,0.7129032856251786,0.0150636394227914,0.2702404215117322,0.3563158419422922,0.0,0.1358644993127695,0.0052306613833438,0.3473426951425815,0.3251241948847401,9.134120781371808e-05,1.0,0.7307781027006954,0.3574488450353166,0.2810399965605735,0.8453269055236426,0.0,0.617801250387106,0.0251935130475386,0.0468537340731906,0.5910386030639797,0.0125062767852494,0.0236596321300276,0.0812565659805728,0.0140064392381388,0.0060459814369954,0.204001784874401,0.5356562150464274,0.2084501299358859,NC(=S)Nc1ccc(Cl)cc1,0,4.094976289,NC(=S)Nc1ccc(Cl)cc1
2667,0.5741362367051417,0.7042495521612465,0.0012826857222035,0.2906541163671162,0.2924617834393019,0.0,0.0660639306538991,0.0372602147628872,0.3524258177424204,0.2349407464383464,9.134120781371808e-05,1.0,0.5957476591818884,0.3639439924903849,0.154022510140738,0.9826438674006788,0.0,0.5394903369641275,0.001163772202367,0.1087106123700637,0.7118158939761056,0.0,0.018084880206358,,,0.0,0.2040105669795875,0.5355625806441469,0.159904067678778,CN(CCCl)CCCl,0,4.1932804710000005,CN(CCCl)CCCl
8006,0.4424899743044124,0.9370859930668312,0.0528593202557453,0.250867442607149,0.5959318241218154,0.0976997513620076,0.0114859725569392,0.0685971714180552,0.3471714450057217,0.4347470914336868,0.2101771839142122,1.0,0.5050399288873716,0.3568495580162307,0.1456383443130408,0.948037033703764,0.0289768284893645,0.4970152227792501,0.0479589087839657,0.0517788028056728,0.8558871058472431,0.0713130198262916,0.0483407460179539,0.3236973636396496,0.2756095933070427,0.0419079654972101,0.0348590420850938,0.4879003685564744,0.0,CCC(C(=O)C(C)C(O)C(C)CCc1ccc(C)c(O)c1C(=O)O)C1OC(CC)(C2CCC(O)(CC)C(C)O2)CC1C,1,3.685079186,CCC(C(=O)C(C)C(O)C(C)CCc1ccc(C)c(O)c1C(=O)O)C1OC(CC)(C2CCC(O)(CC)C(C)O2)CC1C
328,0.5769663690168179,0.9378621479603334,0.0234842336546645,0.0293741866108582,0.4120229695373577,0.0336788742236962,0.135785593249095,0.0134787460572355,0.3253594667781689,0.4574708318695694,0.0103079165089854,0.862344045086094,0.6839400058830855,0.3572313692296507,0.219840338592422,0.8682956502537614,0.0075394442534882,0.4459153988454609,0.0248307322066773,0.0311036371654511,0.8546986764940943,0.0103605389184842,0.0317358264929233,0.086088332830788,0.0048356959214902,0.0060459814369954,0.1650809667026317,0.4881231017656352,0.0722437832196174,CCP(=O)(OC)Oc1ccc(C#N)cc1,0,5.460442927000001,CCP(=O)(OC)Oc1ccc(C#N)cc1
11718,0.5759212891191512,0.7439521940673697,0.0125022268849343,0.2691364994197367,0.3614837019612165,0.0,0.1358648029521204,0.0101390340728975,0.349057448429504,0.3763115213389383,0.0103079165089854,1.0,0.6298631160117154,0.3571349244152185,0.2541048579461193,0.8452854838705811,0.0,0.5816708082051429,0.022869560532318,0.0,0.6127566816920226,0.0383171819804594,0.0192947614110657,0.0832281087273516,0.0406773778846502,0.0214203166402932,0.174512157253986,0.5352410098149596,0.2296964323093356,Cc1ccc2[nH]c(=S)[nH]c2c1,1,2.690415619,Cc1ccc2[nH]c(=S)[nH]c2c1
12621,0.5740464036009267,0.7417147933988494,0.0226568221857123,0.2788435393748068,0.5533148983187149,0.058740198971799,0.0114191109167921,0.0586300635366076,0.3491030192410381,0.4261661397323416,0.0760700554077758,1.0,0.5361390426939231,0.3569965533915187,0.1696929319787287,0.9487970426102672,0.0,0.3750088217944576,0.0205563836856378,0.0264315859727644,0.8565857083700997,0.0365147320579446,0.0388933537327567,0.3094838857184835,0.0726841904762532,0.0215791241667279,0.0348470791799146,0.4879209473296362,0.0422881136369245,CCCN(CCCCOC(=O)c1ccc(OC)c(OC)c1)C1CCc2cc(OC)ccc2C1,2,2.809159535,CCCN(CCCCOC(=O)c1ccc(OC)c(OC)c1)C1CCc2cc(OC)ccc2C1
5646,0.5761146399070609,0.7141168435448144,0.0250044537698687,0.2981347956095427,0.4732724104803325,0.0357996080320362,0.0660273808127654,0.0380418991219704,0.3491256242438451,0.4801306648816207,0.0095658209163945,1.0,0.6944465367469342,0.3574488383631305,0.2219750602257148,0.9509305844779742,0.006048062309157,0.4589775081361832,0.0226863741671306,0.0754854535284803,0.856856608780425,0.0228668157037336,0.0452485234116578,0.1359422053958595,0.020159000138668,0.0159805426828953,0.2040017866809285,0.487638552733237,0.1843601305055576,CON=CC1=CCCN(OC(=O)Nc2ccc(Cl)cc2)C1,1,2.792045517,CON=CC1=CCCN(OC(=O)Nc2ccc(Cl)cc2)C1
5211,0.5771404726189131,0.7108893707457606,0.0188364773649517,0.2981868198855435,0.2677615743295912,0.0,0.0660274087560034,6.257541731269304e-05,0.3250986016316187,0.3801548760793039,9.134120781371808e-05,1.0,0.6819447711684015,0.3591737530167655,0.4318528504246369,0.9595476144557554,0.0,0.5124379187399906,0.017090210305131,0.0265811120099755,0.723306568595637,0.0,0.0169228650279035,0.0307370380080616,,0.0,0.2040017811449569,0.5348318922737795,0.3024288261104685,N#C/C=C(\Cl)C#N,3,1.215,N#CC=C(Cl)C#N
7079,0.4430090062266556,0.9378635065272404,0.0348898434252459,0.0243851565312649,0.4693041226636216,0.0808422639966082,0.139143956214753,0.0441534146294537,0.3488777312122734,0.4612731090436729,0.0761927260461224,0.8391346842259173,0.6509652757690666,0.361944804273754,0.1611331707422666,0.8419497024441879,0.0238083328256828,0.4107239361967979,0.0442664463641098,0.0622072743309023,0.8569863078767253,0.0,0.0566395169950288,0.0341831316257422,0.0491289163391381,0.0,0.1745771122205082,0.4878635162114052,0.0,COP(=O)(OC)SC(CC(=O)OC(C)C)C(=O)OC(C)C,1,3.455289086,COP(=O)(OC)SC(CC(=O)OC(C)C)C(=O)OC(C)C
12712,0.5791927568144246,0.7551958477357454,0.040368970090461,0.3179918748703107,0.4931591787866218,0.0347723115013612,0.008704075363931,0.0408325508944216,0.3488191153662532,0.5363068553851368,0.0292568759261472,1.0,0.6865980321378625,0.3592783967286526,0.2092408474878959,0.9600295501975594,0.0117614473389553,0.4293314707272746,0.0366264973689409,0.0838023212225456,0.8590188096698741,0.0430403066210836,0.0605527661010238,0.1159626204421504,0.0516223911617855,0.0212133498705123,0.0349174384558774,0.4868437666948314,0.2903771524298191,CCCOC(=O)Nc1nc(N2CC=CCC2)cc2nc(=O)on12,3,1.629166217,CCCOC(=O)Nc1nc(N2CC=CCC2)cc2nc(=O)on12
12011,0.9958093848420504,0.7798877254274651,0.0398226409865595,0.2850674652638021,0.5294092414966495,0.0462209889141975,0.0117101917109345,0.0413229874014166,0.3472407237074073,0.4646478131537793,0.0662192331692342,1.0,0.6906721337302417,0.3565219641547159,0.2065361139772998,0.946566726850597,0.0393754727880823,0.4538926942481515,0.0361308166160808,0.1636678821474056,0.9953506944097388,0.0774522427796438,0.0565844541321173,0.2024844332799259,0.3063588497506949,0.0452974594919149,0.0608378275871401,0.4132079116027133,0.1837795342991297,CC1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC(C)N1,3,1.7186743759999998,CC1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC(C)N1
13283,0.5741103169849293,0.7379395763335599,0.0285793463845285,0.2886644684490809,0.3684657619142941,0.0237243870493498,0.009610117333954,0.0121308184724342,0.3472388989992859,0.4032338196461933,0.0307410671113289,1.0,0.6131277573541919,0.3584454618587088,0.1463559836861289,0.9558620140173428,0.0118497788694004,0.5594321436240324,0.0259298503978017,0.0243809785274503,0.8558276242635171,0.0,0.0234058096891077,0.0258174941318504,0.0456588129002588,0.0,0.03481502674266,0.4879712275677094,0.1883541229658515,C/C=C(/C(=O)NC(N)=O)C(C)C,3,1.277,CC=C(C(=O)NC(N)=O)C(C)C
5759,0.5754554409705939,0.7556261619719138,0.0272293592509748,0.3142770145313928,0.5156580945680205,0.0237243870493498,0.010954368885222,0.0671546227634803,0.3488890640285792,0.3853428923760298,9.134120781371808e-05,1.0,0.6177445164655447,0.3572408593903028,0.2141051003710187,0.9500453426005784,0.0,0.5297480431303792,0.0247050160737055,0.1416365631396915,0.8558277849800954,0.0326779051316434,0.0475285576783483,0.2446730354172333,0.101471091257136,0.0216119451069799,0.0348149347091147,0.4879708776054345,0.2576879732730082,CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1,3,1.6707528530000002,CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
7877,0.4422713366682134,0.7069613838850356,0.0104119242265286,0.3020222840355306,0.4170058132018516,0.0235816948864559,0.0089194004508036,0.0127756549743119,0.3473345697305345,0.3914820266080435,0.0963203294788042,1.0,0.4542859076838868,0.3591375603891786,0.1153758234780538,0.9592957560467014,0.0,0.4099061650792318,0.0094466694204486,0.0302896683678868,0.8565175193048457,0.0,0.0120637532070379,0.0230757186016199,,0.0,0.0348393049357293,0.4879542905590039,0.0,CCCC/C=C/CCCCCCOC(C)=O,3,1.227,CCCCC=CCCCCCCOC(C)=O
13156,0.4410190131190898,0.9378656538561292,0.0109622122369801,0.0212420867896776,0.4633640202152619,0.0335766908642588,0.1429067467134515,0.0134201716986649,0.351589529427396,0.4691035996984745,0.0205244918101572,0.8667346506612809,0.7695253069718127,0.3571031885003872,0.2699557679647776,0.8269888182150512,0.006668792743928,0.4502245614357538,0.0249959591242973,0.1221788406810258,0.8541194245962467,0.0154168328399009,0.050466897236694,0.1154346181920987,0.0479013483916122,0.0052359735152472,0.2040193813818904,0.4882696295079937,0.0,CCOP(=S)(OCC)O/C(=C/Cl)c1cc(Cl)ccc1Cl,0,3.952,CCOP(=S)(OCC)OC(=CCl)c1cc(Cl)ccc1Cl
1036,0.5742467219920868,0.7443762115271743,0.0295967853678813,0.3222430786573154,0.5209027405385007,0.0474487740986997,0.0114180730369632,0.0239484938913783,0.3488766958426201,0.4021704307064737,0.0095658209163945,1.0,0.6094067326300556,0.3570245135494966,0.2872788103585456,0.9489928442422968,0.0,0.5372480455505153,0.0268529660027657,0.1063244480399021,0.8562023851338426,0.069088644156349,0.0382215318508588,0.3259083322133017,0.0793622545764742,0.033449579825485,0.0348345351551837,0.4879701371664109,0.1025158130659808,O=C1C=CC(=O)N1c1ccc(Cc2ccc(N3C(=O)C=CC3=O)cc2)cc1,2,1.952142493,O=C1C=CC(=O)N1c1ccc(Cc2ccc(N3C(=O)C=CC3=O)cc2)cc1
11967,0.4414726470600698,0.7692404356844175,0.0052020032067143,0.2883314535760453,0.451056595782721,0.0109284999221816,0.0662110254112834,6.257541731269304e-05,0.3542922254753833,0.4102098375794255,9.134120781371808e-05,1.0,0.6096602563970634,0.3560875923117658,0.4749269877805869,0.9442017263219497,0.0,0.3755729069685374,0.0047197428207108,0.0736657273974529,0.8557331528475833,0.0666960910552193,0.0362954827987888,0.14857741915871,0.205665537548499,0.0208573580625523,0.2040369787826623,0.4880128991197539,0.0,Clc1cc2oc3c(Cl)c(Cl)c(Cl)cc3c2cc1Cl,0,5.56822724,Clc1cc2oc3c(Cl)c(Cl)c(Cl)cc3c2cc1Cl
274,0.4423085390439587,0.7399447024455226,0.0140659949721886,0.2953969981391162,0.4225229093460504,0.0353011962482369,0.0660690867911598,0.018946063281924,0.3490993046126339,0.4561836568190721,0.0295314241124171,1.0,0.6510172188898388,0.3574575641091629,0.2405376135294181,0.9507420136119816,0.0059250464290919,0.395385461367758,0.0127619834413893,0.0219728006738215,0.856571187713512,0.0161929921688284,0.0306406995596768,0.1015599627985008,0.0426488907383271,0.0052359735152472,0.2040105753244322,0.487938061561818,0.0,CC(C)OC(=O)COc1ccc(Cl)cc1Cl,1,2.723797472,CC(C)OC(=O)COc1ccc(Cl)cc1Cl
9903,0.5731471069712313,0.9377188472326748,0.0176092163344484,0.0212056087924409,0.434573389890133,0.0223844605761725,0.1429125828270071,0.0072497633910528,0.3502886645412238,0.4245287274428685,0.038731355634728,0.8751670218803974,0.7270232746438617,0.3571277913811302,0.2032681515339686,0.82699664714279,0.0065931490940592,0.4405075294289225,0.0310267416174278,0.0311036371654511,0.8537760267830358,0.0132021622020601,0.0371609522756789,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.2040017891234417,0.488256701350114,0.0628446282973678,COP(N)(=S)Oc1ccc(C(C)(C)C)cc1Cl,2,2.554172894,COP(N)(=S)Oc1ccc(C(C)(C)C)cc1Cl
13149,0.4413915537667172,0.7033543639772221,0.0067578534808685,0.284338788728486,0.2666720494210046,0.0118621935246749,0.0070748822745633,0.0064171610508044,0.3417728098995983,0.3119045852406828,0.0394734512273189,1.0,0.4549299252087643,0.3608598276217071,0.1050752565993124,0.9676840979460704,0.0,0.5330650479919175,0.0061313553995079,0.0280895348853616,0.8546091622947843,0.0,0.0056367440069327,0.0213118718430335,,0.0,0.0348049418596011,0.4880212873053628,0.0,CC(C)CCC=O,2,1.338,CC(C)CCC=O
6295,0.5736150479253033,0.7104835023912096,0.0182782715414002,0.3144734686912041,0.2761059578687784,0.0237243870493498,0.0058537284151393,0.0120055346543455,0.3489039719427137,0.3619570925482461,0.0190403006249754,1.0,0.6952559932403728,0.3619772360606222,0.2064596892610525,0.9728490351070436,0.0,0.5497697624703299,0.0165837538837305,0.0561790697707233,0.8558227366386834,0.0103605389184842,0.0180101855982084,0.0365114503477506,0.0072535438822354,0.0111071771362334,0.0348149255157565,0.4879716182698976,0.1740119400436256,O=C1CCC(=O)N1,3,0.995982018,O=C1CCC(=O)N1
12476,0.5743131022449821,0.940951426654548,0.025099467527069,0.0323140600931554,0.411832187155621,0.0208265225705754,0.1358693566610349,0.0200484650773132,0.3457100563741482,0.4261035478006402,0.0097486974477096,1.0,0.8242120705545538,0.3572683586218558,0.2575689816652114,0.8477365710433616,0.0101336330488207,0.5534989650458466,0.0257825829277491,0.1034091737407477,0.8550231421380059,0.0161929921688284,0.0422433320109517,0.0943418529746222,0.0239506741958061,0.0052359735152472,0.2040105792866422,0.4879906986656808,0.1560759796030702,CN(Cc1ccc(Cl)cc1Cl)S(N)(=O)=O,2,2.058931363,CN(Cc1ccc(Cl)cc1Cl)S(N)(=O)=O
9210,0.5736625303870062,0.7520590655275067,0.0230725073734634,0.2288434401102691,0.4462323089454632,0.0126340903972739,0.2092162215489649,0.0175027023858419,0.3543523568183966,0.3304285146395912,0.0655688092315981,1.0,0.638137220238411,0.3572423738315269,0.2080379395190093,0.9494059450542104,0.0,0.6118887125012554,0.020933532084553,0.0941974282087955,0.7113029288998066,0.0306118044100921,0.0301888276979424,0.1786982795139661,0.0660814092949368,0.0226724303887331,0.5909052763071256,0.4883121305234822,0.1323726933248742,Nc1c(Br)cc(Br)cc1CNC1CCC(O)CC1,2,1.954056476,Nc1c(Br)cc(Br)cc1CNC1CCC(O)CC1
3510,0.5915721042689073,0.7115622199362285,0.0284328668421781,0.3269125520286843,0.3913407467013222,0.0,0.0005159063580173,0.0538023365900179,0.3416238471806606,0.3023160029606769,9.134120781371808e-05,1.0,0.7065664262974973,0.3667109926868538,0.1738549470799962,0.9979963995713412,0.0,0.5627138419046127,0.025796950485803,0.0,0.8588061118229856,0.025378033810533,0.0535574621908008,,,0.0137657318630425,0.0349106990993517,0.4858448144088243,0.6080723192825812,O=NN1CN2CN(C1)CN(N=O)C2,2,2.296793509,O=NN1CN2CN(C1)CN(N=O)C2
4575,0.5885135097209611,0.7823620192516809,1.0,0.1186831266244303,1.0,1.0,0.1358411350214206,1.0,0.3468281023861211,0.6937713408132993,1.0,1.0,0.6818379206158841,0.3566593770345323,0.1818138517721171,0.8490109183730442,1.0,0.5089866330997144,1.0,0.8334131268912564,0.8683452261391268,0.1819353220996647,1.0,0.0,0.0,0.1170409580993889,0.1745531927497089,0.4878636935888552,0.2132386672120788,CCC(C)C(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CCSC)NC(=O)C(CS)NC(=O)C(NC(=O)CNC(=O)CNC(=O)C(CC(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CS)NC(=O)C(Cc1ccc(O)cc1)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C(CS)NC(=O)CNC(=O)C1CCCN1C(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(N)CC(N)=O)C(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C(=O)NC(CS)C(=O)NC(CC(N)=O)C(=O)NC(CS)C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CO)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CS)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)O)C(C)O)C(C)CC)C(C)C)C(C)O,3,2.7814083380000003,CCC(C)C(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CCSC)NC(=O)C(CS)NC(=O)C(NC(=O)CNC(=O)CNC(=O)C(CC(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CS)NC(=O)C(Cc1ccc(O)cc1)NC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C(CS)NC(=O)CNC(=O)C1CCCN1C(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(N)CC(N)=O)C(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C(=O)NC(CS)C(=O)NC(CC(N)=O)C(=O)NC(CS)C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CO)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CS)C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)O)C(C)O)C(C)CC)C(C)C)C(C)O
5326,0.5815884482101839,0.7550129160700946,0.0437736297234703,0.2809490724262409,0.5658366718719102,0.0476246821355519,0.0112739694832671,0.0298316425904201,0.3472264939275494,0.4323455937465861,0.1321748380666701,1.0,0.5776956306677129,0.3570762404402645,0.1742198041511231,0.9492573197960148,0.0166858823282483,0.4143756879578033,0.0397155223505324,0.1559367888014293,0.9952021691566562,0.0240001529812373,0.050198076987816,0.3552567745870234,0.1669872166533422,0.0269898754979845,0.0349631688573381,0.485284937434107,0.1089251342251228,CCCCCCCCCOC(=O)C1=CNC=C(C(=O)NC2CCCC2)C1c1ccccc1[N+](=O)[O-],0,4.684,CCCCCCCCCOC(=O)C1=CNC=C(C(=O)NC2CCCC2)C1c1ccccc1[N+](=O)[O-]
9601,0.5749733723941504,0.9389184187973898,0.0330133217205407,0.2569007885191629,0.5950247977374815,0.0363584774466237,0.0122442397354474,0.0393217370825067,0.3489249390289363,0.3817707272913255,0.0083561779174827,1.0,0.5558068083818145,0.3567999776734176,0.259171981784861,0.9478892333106818,0.0231816071872899,0.5207512273244402,0.0299527666528977,0.1612110049080035,0.8558489536721836,0.1517093791681481,0.038497710786478,0.6407247940338903,0.4126901670679685,0.1095893784085246,0.0348173408534936,0.4879716182367952,0.0968265483461023,CN1C(=O)C2C3C=C(C(O)(c4ccccc4)c4ccccn4)C(C3=C(c3ccccc3)c3ccccn3)C2C1=O,0,4.641480721000001,CN1C(=O)C2C3C=C(C(O)(c4ccccc4)c4ccccn4)C(C3=C(c3ccccc3)c3ccccn3)C2C1=O
1900,0.4399846408550221,0.7518705769330047,0.011662938696332,0.2952998280281512,0.3869795042101145,0.0243535917590549,0.066027312579039,0.0185822838497767,0.3526199904273588,0.3422567844641336,0.0205244918101572,1.0,0.5828220061871573,0.3570072168708434,0.1952504701227813,0.948694671019673,0.0,0.3827534223174619,0.0105817065067078,0.0219728006738215,0.8535989447631273,0.0181055276248427,0.0181221095516805,0.0820638497634751,0.0512502846513989,0.0045344860777466,0.2040017834584933,0.4882128687492977,0.0,Cc1cc(OCCO)cc(C)c1Cl,2,1.722688033,Cc1cc(OCCO)cc(C)c1Cl
4458,0.4422718794169715,0.9592246129018992,0.0104119242265286,0.2378664442645157,0.4592382503643899,0.0235816948864559,0.0103541358487182,0.0127756549743119,0.3473027535228489,0.3922082855143979,0.0788555612468242,1.0,0.462727353718436,0.3586036952583799,0.145591872370823,0.9566704022575686,0.0,0.4147515461522667,0.0094466694204486,0.0302896683678868,0.8565182909371143,0.3477367309042757,0.0120422327973745,0.125990067952885,0.0352352504460557,0.4824926807539806,0.0348393207859197,0.4879542478010109,0.0,CC(=O)OCC(C)=CCCC1(C)C2CC3C(C2)C31C,3,1.543890982,CC(=O)OCC(C)=CCCC1(C)C2CC3C(C2)C31C
4303,0.5958751760585701,0.7479719408839497,0.0198578752548546,0.2904575255159284,0.5073441680398646,0.0118621935246749,0.0111880447062503,0.0412306250566531,0.3491009232168066,0.3655650553275407,0.0192231771562905,1.0,0.5681045054456517,0.3571591437019616,0.2099183319175954,0.9496501595783632,0.0,0.5047868423114221,0.0180169177996084,0.0508776311414073,0.8556447476209168,0.0373549112627843,0.0337027007990298,0.2114862422866437,0.0741239404119011,0.0233873483681043,0.034805169156141,0.4880206271436339,0.2097688509537948,CC(C(=O)Nc1cc(-c2ccccc2)nn1-c1ccccc1)N(C)C,2,2.61313853,CC(C(=O)Nc1cc(-c2ccccc2)nn1-c1ccccc1)N(C)C
39,0.4425152421585898,0.968098123003562,0.0498109622122369,0.2292027285565779,0.5117017980642492,0.0967851623265147,0.0100461498348413,0.0773010453813597,0.3472172973463897,0.3983562422488881,0.0840405653322973,1.0,0.5759951130065248,0.3582427566221898,0.1885900434516077,0.9547881427114784,0.0648260587729208,0.4160716810596186,0.0451931538585872,0.0302896683678868,0.8566552795129014,0.2318759466634648,0.0492203182049705,0.0985882901415791,0.1392414155549872,0.1416353619323321,0.0348600755650004,0.4879008017801185,0.0,CC(=O)OC1C(O)C2OC3C=C(C)C(=O)C(O)C3(CO)C1(C)C21CO1,0,4.947378574,CC(=O)OC1C(O)C2OC3C=C(C)C(=O)C(O)C3(CO)C1(C)C21CO1
167,0.4428637555195029,0.937864334963126,0.0177200657178487,0.0307405137575755,0.4545103208284318,0.0448711045117825,0.1357305595983458,0.014436951364793,0.3513481744468471,0.5701790476267755,9.134120781371808e-05,0.8258808142089333,0.7912971461555323,0.3571028684041507,0.3196011304752074,0.8698212562855082,0.007764696462892,0.4734063270521753,0.0196009410750525,0.1085188238341649,0.8551071975982707,0.0154168328399009,0.0552041126234168,0.0953070480613632,0.0701041921780055,0.0052359735152472,0.2040305079137923,0.4881025221120217,0.0,COP(=O)(OC)OC(=C(Cl)Cl)c1ccc(Cl)cc1Cl,1,3.5260118680000003,COP(=O)(OC)OC(=C(Cl)Cl)c1ccc(Cl)cc1Cl
13139,0.3445521342144402,0.5144258157396895,0.0,0.3037801755787825,0.1572283478293697,0.0,0.0660264747675375,6.257541731269304e-05,0.3514574203671539,0.2542382697751273,0.0103079165089854,1.0,0.5267123638910837,0.3598458657008677,0.1835854476986709,0.962399771915778,0.0,0.6832725869739454,0.0,0.0,0.4554395458469698,0.0,0.0055000528951301,,,0.0,0.2040017794969816,0.7898669773336235,0.0,C/C=C/Cl,2,1.594,CC=CCl
9389,0.5741380433435472,0.939138918378018,0.0209544923692076,0.2424429495909339,0.4827540592545751,0.0369876821563288,0.0114972126107883,0.0475288508088996,0.3545143926296935,0.3884781952099525,0.0539597144001994,1.0,0.564306816219904,0.3568702981575474,0.204248844154298,0.94816102048395,0.0060587090966886,0.392245952388347,0.019011871194842,0.1003490041253531,0.8537230453721876,0.1035644591718323,0.0261340431095678,0.2595173812370613,0.1700616527906663,0.0443920536426887,0.0347636286076905,0.4882052405844658,0.0645854410841814,CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5,1,2.855484151,CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5
6720,0.4399169036290751,0.7427555763455173,0.00365407074566,0.3302172049781832,0.4486154426946527,0.011719501361781,0.0124223499844107,6.257541731269304e-05,0.619133477169791,0.3509329676276363,0.0098403691026644,1.0,0.4531299276593407,0.3559655988423112,0.2489657413286768,0.9437692665891894,0.0,0.3850300353225716,0.0033153140209407,0.0,0.8535996512916553,0.0293940642763839,0.0068346665732786,0.2108081508111193,0.0305022958324329,0.0182632529725724,0.034752633935465,0.488240346823933,0.0,c1ccc(COc2ccc3ccccc3c2)cc1,2,1.741277476,c1ccc(COc2ccc3ccccc3c2)cc1
889,0.4414427263335072,0.7402946593345,0.0140659949721886,0.3370497375704795,0.3733803648578701,0.0353011962482369,0.0109231317116537,0.0207915369982847,0.3418337225437962,0.3860028506764185,9.134120781371808e-05,1.0,0.5597969873106867,0.357244783826683,0.2076249197266739,0.9499400356713558,0.0,0.3744136856194416,0.0127619834413893,0.0,0.8546718844028012,0.0126890169052664,0.0183368550911364,0.0966308864047853,0.0239506741958061,0.0052359735152472,0.0348093671570176,0.488002882824219,0.0,COc1ccc(OC)c(C=O)c1,2,1.7154183230000002,COc1ccc(OC)c(C=O)c1
2978,0.575910628725657,0.7098932753915289,0.0113541439854312,0.2290752502426866,0.2469459154093756,0.0,0.2091794307355395,0.0101390340728975,0.3548215227624614,0.3391397516809565,9.134120781371808e-05,1.0,0.7369138499073417,0.3621043978442427,0.3105355583776489,0.9730593340806016,0.0,0.5701185741663374,0.0103015391246565,0.0,0.7136523240923522,0.0,0.0186930856547711,0.0182557251738753,,0.0159307390586053,0.5908965413973601,0.5352414734084926,0.4060428822152786,Brc1cnc[nH]1,1,2.76930346,Brc1cnc[nH]1
3593,0.4422533387418157,0.7539337433380178,0.0147667214315406,0.3161233065343364,0.4036143672463086,0.0244962839219488,0.0125041485142827,0.0112589689847476,0.3473645185385062,0.4018983611304263,0.0095658209163945,1.0,0.5163339811206057,0.3558656124808159,0.2492924041590602,0.9432914282001033,0.0059250464290919,0.5595795618305095,0.013397747885275,0.0,0.8556542130104731,0.0220989586662641,0.0113141141041422,0.1743745317622715,0.0456588129002588,0.0112819549522427,0.0348385610344887,0.487952989781977,0.0,O=C(O)Cc1cccc2ccccc12,2,2.300121356,O=C(O)Cc1cccc2ccccc12
3198,0.4426816971359268,0.9382070600111913,0.0368415843544013,0.2560117314957003,0.5603769796940747,0.0724315705674597,0.0116463440244747,0.0337793995012787,0.3468559611124788,0.4456786766718905,0.1317989623153039,1.0,0.516701471719629,0.3568821612163045,0.1792456544170174,0.9482402935172992,0.0229691375395687,0.3955767356396142,0.0334261238124315,0.0236892679203112,0.8559390454375613,0.0266590361447962,0.0359198033851798,0.2711147243976322,0.0395860441564838,0.0313301580026148,0.0348640749545312,0.4878636547093049,0.0,CCC(C)(Oc1ccc(C2(c3ccc(OC(C)(CC)C(=O)O)cc3)CCCCC2)cc1)C(=O)O,2,2.068733025,CCC(C)(Oc1ccc(C2(c3ccc(OC(C)(CC)C(=O)O)cc3)CCCCC2)cc1)C(=O)O
3836,0.5747164247957122,0.9390168190774756,0.0124111720342841,0.0202020422140324,0.4845425910555132,0.0223844605761725,0.1429333195473493,0.0117796028857812,0.3516841289844525,0.4057272682014462,0.0103079165089854,0.8808646207124058,0.6556348005412821,0.3566509049772995,0.2580994888900954,0.8265851775426399,0.0064435405345243,0.4328081362627546,0.0263105906862304,0.0738791813541407,0.8537815581581153,0.0265852036164164,0.0338076080595141,0.1823868679414704,0.0391923478606474,0.0169004686189694,0.1748346253439365,0.4882728736241324,0.0583235199071874,CCOP(=S)(Oc1cccc2cccnc12)c1ccccc1,1,3.341580914,CCOP(=S)(Oc1cccc2cccnc12)c1ccccc1
4062,0.5736081513039866,0.7284539260149446,0.0115204180605316,0.2909589764300454,0.5196583155608633,0.0118621935246749,0.011015058687176,0.006034055035829,0.3491258338984892,0.3323304861538974,0.1431335089604328,1.0,0.4496437307759735,0.3572400840630479,0.1388253812414376,0.9500227054702144,0.0,0.5496799035357336,0.0104523984842226,0.0280895348853616,0.8556424457814925,0.0051802694592421,0.0124459909527551,0.1226834797636963,0.0239506741958061,0.0069812980203296,0.0348051656075118,0.4880207235360284,0.0443670447658429,CCCCCC=CCC=CCCCCCCCC(=O)NC(C)c1ccccc1,3,1.583857814,CCCCCC=CCC=CCCCCCCCC(=O)NC(C)c1ccccc1
5823,0.5772294884769045,0.7316609571926099,0.0225063837368118,0.3006928017873829,0.504228320509716,0.0346296193384673,0.0109481846853412,0.0312109043256722,0.3548174986829547,0.3628944084583912,0.0671547947604707,1.0,0.564572413209756,0.3572505529766237,0.1806546037734086,0.9500515186395324,0.0,0.3797694620774643,0.0204198918841256,0.0789671660267689,0.8572686024633864,0.0322767574647312,0.033414256055588,0.1814605231380905,0.0235755159202278,0.0208047513146936,0.0348580368985733,0.486899334839147,0.100047298397567,Cc1cc(CCCCCCCOc2ccc(C3=NCCO3)cc2)on1,3,1.631493233,Cc1cc(CCCCCCCOc2ccc(C3=NCCO3)cc2)on1
7584,0.5766152250146146,0.9370089593546004,0.0815613927433242,0.1158470815905759,0.5778875593525071,0.0831430655830383,0.1357700942245168,0.0997362234954734,0.3468546762044405,0.4284089798189749,0.0453596568326976,1.0,0.7460182707305762,0.3587504566957982,0.2246293419608763,0.8481026608832986,0.0343577238397087,0.2762469537007912,0.0932310842118496,0.1842687477673971,0.9952026581563532,0.1438356295836747,0.1025786430465647,0.1946223861842116,0.1907022921118783,0.1322136224118107,0.174518425432268,0.4876946330685678,0.2736457339480188,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(N)=O)(CC3)CC4)CS[C@H]12)c1nsc(N)n1,3,1.740854348,CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(N)=O)(CC3)CC4)CSC12)c1nsc(N)n1
2197,0.5742286809054835,0.7033535022454656,0.0012826857222035,0.2908091172355638,0.238286411496581,0.0,0.0660242891007398,0.0318245970767656,0.352450652307626,0.2263719847845101,9.134120781371808e-05,1.0,0.5548282942990007,0.3640237723531661,0.1151734512659735,0.9828768868191964,0.0,0.5327015750655788,0.001163772202367,0.0543553061850318,0.711771619523003,0.0,0.0120994893374399,,,0.0,0.204001779693781,0.5355401318805322,0.2038574364091508,CN(C)CCCl,1,2.65517073,CN(C)CCCl
10470,0.5740462105430433,0.9377071586567444,0.0381242700766048,0.2535496937294657,0.505148844208071,0.0724315705674597,0.0096657331679723,0.0719382302567701,0.3488903300854311,0.4346579464481964,0.0656604808865529,1.0,0.5886389810620531,0.3585627435011926,0.1751477220414317,0.9563960950029328,0.0298415393337604,0.4175913808310736,0.0345898960147985,0.1075338188408662,0.8568594661184348,0.0522299782642301,0.044213599884865,0.2198382461365578,0.1040940492167672,0.0490521307512847,0.0348639434100313,0.4878635053675699,0.0562719060387078,C/C=C1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN3CC[C@@H](OC1=O)C23,0,4.013999999999999,CC=C1CC(C)C(O)(CO)C(=O)OCC2=CCN3CCC(OC1=O)C23
4816,0.4422704366167589,0.707893670096082,0.0104119242265286,0.3807452557168797,0.2924617834393019,0.0235816948864559,0.0086897279375831,0.0060968568336358,0.3417761730251653,0.4156178823774341,0.0103079165089854,1.0,0.5477532620785761,0.3592634662610468,0.1784766648146679,0.9598092049239216,0.0,0.4415928617569639,0.0094466694204486,0.0265811120099755,0.856548394077385,0.0,0.0120570896884085,0.0243960032341917,,0.0,0.0348392724662219,0.4879544264891632,0.0,C=COC(=O)C=CC,3,1.236800719,C=COC(=O)C=CC
12979,0.4423353603557496,0.9377196242784768,0.0171697777073972,0.2423335284648885,0.51028621370785,0.0354438884111308,0.0102175111862221,0.0181134609416756,0.3472474185442463,0.392195213559343,0.1155438370822358,1.0,0.4759075340301016,0.3581672237521552,0.1549539019387505,0.9544897361714372,0.0,0.412528508200751,0.0155780248199565,0.0820684711735597,0.8566052428500072,0.0884799236818521,0.0181709817195558,0.3349713234495853,0.1605368253532073,0.0803626201754998,0.0348439603965813,0.4879130523746414,0.0,CC[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]2(C)[C@H]1OC(C)=O,3,1.537182923,CCC1CC2C3CCC4=CC(=O)CCC4C3CCC2(C)C1OC(C)=O
4078,0.5732478898612674,0.772771769191352,0.0398345177062095,0.218320960995833,0.4252874201015629,0.0489925678438977,0.4201125792802513,0.0224553625521826,0.34685093131771,0.4415572370135595,9.134120781371808e-05,1.0,0.8121703942044152,0.3570597892281439,0.443867400190491,0.8652740032214504,0.0118500928581839,0.5869432190913579,0.0361415922846213,0.015618680184498,0.8558373534211035,0.0167837217366845,0.0460421142238722,,0.2077020656467969,0.0034008645583099,0.9999738151612868,0.4878636937678693,0.0684911354250258,Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I,2,2.138436776,Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I
4786,0.5959611431102652,0.9368245872618772,0.0246679467131178,0.2666081580807903,0.4796712332261628,0.0343675026457437,0.0115235909359009,0.0278369569070141,0.3548433487859929,0.3978011019229929,0.0375115899470802,1.0,0.6429852358592677,0.3567641497214048,0.2296293852686718,0.9476568942070204,0.0057442031551818,0.3764213361274257,0.0223810635584849,0.0235634225427433,0.8558065675943698,0.0686667431716341,0.0410705978113677,0.1437181792506458,0.0336417009830163,0.0375888599884167,0.0348147252373446,0.4879883631612012,0.184544535013401,CC1COC(Cn2cncn2)(c2cc3ccccc3o2)O1,2,2.455306338,CC1COC(Cn2cncn2)(c2cc3ccccc3o2)O1
2907,0.5732450567977982,0.5142916724891691,0.0103010748431283,0.2979214652989232,0.448041941413395,0.0,0.0074206922473322,0.006678571760182,0.3524254231372969,0.2014157894731674,0.1618995918462795,1.0,0.3935362931913017,0.3609000382548263,0.086616326282053,0.9679169912102602,0.0,0.7257270682071579,0.0093460965140712,0.0,0.4279867752262014,0.0,0.0056720825553555,,,0.0,0.0174247156300474,0.5357765605397566,0.0561928536160992,CCCCCCCCCCCCCCCCCCN,2,2.083256149,CCCCCCCCCCCCCCCCCCN
10010,0.4426527615293343,0.7110116559303289,0.0244779191987173,0.2831948076487799,0.4433351216697749,0.0588828911346929,0.0106828839181276,0.0316591428389233,0.3468281894856159,0.4037941187425185,0.0295314241124171,1.0,0.5645629333705157,0.3574631225516313,0.193248530462268,0.951066231010781,0.0179088019548725,0.3845512279389751,0.0222086528618379,0.0605793367357737,0.8568837844281536,0.0063445084526332,0.031103831170574,0.0984104761909982,0.0233258526649072,0.0069812980203296,0.034861311779022,0.487863120834433,0.0,CC(=O)OCC(COc1ccccc1)OC(C)=O,3,1.6816994180000002,CC(=O)OCC(COc1ccccc1)OC(C)=O
6636,0.4423425973225252,0.9379377352866998,0.0177200657178487,0.256538616589675,0.4919271078300541,0.047020697610018,0.0660274960655963,0.0129637405902074,0.3490975039351914,0.4556592095519349,0.0507066703073514,1.0,0.5749385615320389,0.3572497762132109,0.2061220903174133,0.9498409227304078,0.0,0.4157964034740518,0.01607729746233,0.0508776311414073,0.8565645601832252,0.1596438551966371,0.0320203030552332,0.1558439717956738,0.1121908309492069,0.1655171771151815,0.2040017874124451,0.4879225209749747,0.0,CC(C)=CC1C(C(=O)OCc2cc3c(cc2Cl)OCO3)C1(C)C,3,1.527347997,CC(C)=CC1C(C(=O)OCc2cc3c(cc2Cl)OCO3)C1(C)C
2309,0.575842559464548,0.9349743798823728,0.0315683208297868,0.119061778987857,0.4732364696197055,0.0360730931208359,0.1356417313102326,0.0657209882837821,0.3532107471325988,0.4206423206258197,0.047921164468303,1.0,0.6601544533290404,0.3610529760815333,0.1540815585011155,0.851207294297926,0.0060587090966886,0.4061551559923387,0.0387852229665415,0.1101266108561084,0.8536709181904929,0.0230495558237507,0.0534009990643057,0.0730996365311597,0.0190096627068851,0.0213366812867356,0.1745147106695956,0.4881903482404359,0.24568956331516,CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1,2,2.488280419,CC(C)(C)NCC(O)COc1nsnc1N1CCOCC1
11000,0.4395833794299293,0.7250394533602192,0.016017735901344,0.25598584467622,0.2941487800783422,0.0252681807945478,0.0660768165206502,0.0346156313731319,0.3524213741348447,0.308275374507456,0.0159600610977008,1.0,0.6819447711684015,0.3620390006210588,0.18954835205175,0.9727139572829984,0.0106744399006462,0.6985017475439139,0.0145327849715342,0.0,0.7111676459238111,0.0,0.0225895591312906,0.0365114503477506,0.0145070877644708,0.0,0.2040105866212358,0.488260854383998,0.0,OCC(Cl)C(Cl)CO,2,1.749643465,OCC(Cl)C(Cl)CO
7437,0.5959617132044179,0.9368258504734324,0.0246679467131178,0.2666025775899938,0.5028739594256427,0.0343675026457437,0.0660693881355366,0.0278369569070141,0.3526521590527267,0.4053796094811048,0.046986069655661,1.0,0.7195896472672151,0.3567606482178455,0.2602475522070328,0.9474520047843636,0.0057442031551818,0.3790759130571712,0.0223810635584849,0.0455362232165648,0.8558105277693542,0.0799569184931866,0.0530110090495143,0.1728781601120041,0.0794975898013985,0.0334125268629522,0.2040105816412175,0.4879883586540168,0.161562380254515,CCC1COC(Cn2cncn2)(c2cc3cc(Cl)cc(Cl)c3o2)O1,2,2.566107374,CCC1COC(Cn2cncn2)(c2cc3cc(Cl)cc(Cl)c3o2)O1
6263,0.5747668355783906,0.9349755258443044,0.0158870919851936,0.2634299722485983,0.2941765895923177,0.0355877777553328,0.0037337077349702,0.0386178405333636,0.3472866128132081,0.3772352323745432,9.134120781371808e-05,1.0,0.5957476591818884,0.3637998469216728,0.1154319996156754,0.9814951782956132,0.0059250464290919,0.276828422269591,0.0144142526175894,0.0,0.9952001433975796,0.0,0.0180651441622041,0.0129087470659252,,0.0,0.0348385377975173,0.4879529925345018,0.1627883404478716,C[N+](C)(C)CC(=O)[O-],3,1.0686914509999998,C[N+](C)(C)CC(=O)[O-]
10129,0.5815823776856794,0.756008772167677,0.0220154793246105,0.2848952531872225,0.5232039865994317,0.0239002950862021,0.0116493197252193,0.0188426612217086,0.347350632024492,0.4262642892729568,0.0184810815636996,1.0,0.5784278848671235,0.3568877058742805,0.238373249818881,0.9483020015735056,0.0,0.3750913076594305,0.0199744975844542,0.080051535166625,0.9952016652155616,0.0380990606537556,0.0321110111123223,0.3660269761556876,0.1192486314362752,0.0252880485976612,0.0349595811280884,0.4852872587866491,0.1003312034283332,COc1ccc2c(c1)CCN(c1ccccc1)C2c1ccccc1[N+](=O)[O-],2,2.556800447,COc1ccc2c(c1)CCN(c1ccccc1)C2c1ccccc1[N+](=O)[O-]
716,0.9956559664359708,0.9347464148574588,0.0,0.2505949249444683,0.2082782778593159,0.0108623524961243,0.0662861770889107,0.0046996299037081,0.3523515223384208,0.3451152361487054,0.0170766153954644,1.0,0.7425946252695479,0.3637417991052418,0.2811501160806413,0.980776084336646,0.0045531126625617,0.6752527855825092,0.0,0.0,0.9951902873428998,0.0,0.0161978315336091,,,0.0,0.2040149774562774,0.4132597858673971,0.0,CC(F)(Cl)Cl,3,1.192938963,CC(F)(Cl)Cl
10826,0.5732450608509081,0.5111352619379916,0.0256180842851204,0.3119073777799997,0.3490461679268912,0.0360730931208359,0.0050457044769386,0.0452346746146745,0.3524254231748892,0.2922706783827858,0.0095658209163945,1.0,0.5666083922665232,0.3626862729623185,0.0988605884253853,0.976670093161408,0.0,0.4945876529423447,0.0232431170417197,0.0289035036829259,0.8534049003378794,0.0,0.0244267366035315,,,0.0,0.0347683840778042,0.4881890574969627,0.0970374745103601,NCCCOCCOCCO,3,1.399852034,NCCCOCCOCCO
10028,0.4426504160884303,0.9404448313227932,0.0244779191987173,0.0290088485868773,0.5050903141939391,0.0572605691101522,0.135785763175338,0.0158393531245177,0.3472503453516091,0.557707768695273,0.0245290182857899,0.8038850850568221,0.7240423924417935,0.3574632357548728,0.2893115499602123,0.8682931149945073,0.0230306243903291,0.4344689304316275,0.0257322964745604,0.0302896683678868,0.8566345277562053,0.0126890169052664,0.0563282319097709,0.1237450975598861,0.0249566375259369,0.0139625960406593,0.2040281997545363,0.4878976701839865,0.0,CC(=O)OC(C(Cl)(Cl)Cl)P(=O)(Oc1ccccc1)Oc1ccccc1,2,2.111098511,CC(=O)OC(C(Cl)(Cl)Cl)P(=O)(Oc1ccccc1)Oc1ccccc1
3,0.5747812232795229,0.9358145173605305,0.0,0.2538212891599253,0.4704148449525832,0.022182987666768,0.0097607439534183,0.0630709834845121,0.3552318400362806,0.4154908658413736,0.0379892600421372,1.0,0.4448694091230672,0.3584270514735602,0.122143965943573,0.9558206648996872,0.0,0.5263766293531114,0.0,0.1079578725763962,0.5712873036659651,0.0870419580378728,0.0152953248180983,0.1892775451691777,0.0575264994862477,0.1305976477168043,0.017569128434474,0.5354085533050364,0.143953044251345,C[N+]1(CC[N+]2(C)CC3C4C=CC(CC4)C3C2)CCCC1,2,2.184927125,C[N+]1(CC[N+]2(C)CC3C4C=CC(CC4)C3C2)CCCC1
2568,0.5741565752413977,0.7358234336710577,0.0184524634296007,0.2890003722358656,0.4438324891456938,0.0354438884111308,0.0660245413384731,0.0302152594108911,0.3488823384944333,0.4712065281616009,0.0292568759261472,1.0,0.6431270165149335,0.3571897764034756,0.205268823856235,0.949735874573964,0.0119114438038247,0.4620373212426992,0.0167417970223235,0.0308318529378149,0.8566908275971133,0.0094099417609976,0.0307635274472127,0.1125363193453284,0.0468732629249813,0.0060459814369954,0.2040017844928967,0.4879131602724328,0.0719703243417849,CC(C)c1cccc(OC(=O)N(C)C(=O)CCl)c1,1,2.984,CC(C)c1cccc(OC(=O)N(C)C(=O)CCl)c1
3604,0.4422712193446532,0.9374889979657484,0.0104119242265286,0.244193088326545,0.4158872235438896,0.0235816948864559,0.0102502222511553,0.0127756549743119,0.3473152553231825,0.3916024857793085,0.0591645062370716,1.0,0.4785373728872386,0.3579690596863287,0.1465740818432301,0.9535794357538564,0.0,0.4103431112914041,0.0094466694204486,0.0583792032532485,0.8565176563175028,0.0875193893172378,0.0121037811109199,0.1164975546666195,0.0268837228162149,0.1363683902215544,0.0348393006738211,0.4879543060725748,0.0,CC(=O)OCCC1=CC2CC(C1)C2(C)C,2,1.8415701,CC(=O)OCCC1=CC2CC(C1)C2(C)C
5305,0.5884883337570608,0.941393730932184,0.1046220233971376,0.0320210659373276,0.5901509137501034,0.1008580949348926,0.1359582931897501,0.0631597933294552,0.3449565446335505,0.4664558995175243,0.0073150520623366,1.0,0.8684465914613264,0.3567793934806507,0.3390346689513174,0.846098339371652,0.0961906760152542,0.5244388362217096,0.100942870997288,0.0530777646239325,0.9952031337536013,0.0559502122835398,0.1304277885015091,0.2294340769291857,0.2695311636769637,0.0161309003165176,0.2040106049376955,0.4852799414892055,0.2228431399266919,O=C1/C(=N/Nc2cc([N+](=O)[O-])ccc2O)C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)O)cc(Nc3nc(Cl)nc(Cl)n3)c21,3,1.841,O=C1C(=NNc2cc([N+](=O)[O-])ccc2O)C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)O)cc(Nc3nc(Cl)nc(Cl)n3)c21
9302,0.9966838489617824,0.9368311962211596,0.0092915536728755,0.2600239665015334,0.570377886280412,0.0669458528778957,0.0660277757455197,0.0300259220425637,0.3529784944216274,0.4678612796152388,0.0641001455067135,1.0,0.6307360960424918,0.3569706946864974,0.2299013180688316,0.9486937774040546,0.0172122290652896,0.5406991063764599,0.0084301646881341,0.0831528403134158,0.996722501805312,0.0495684361883878,0.0477996050405752,0.3746387952818104,0.0696923392975398,0.0294952393246797,0.2040017929614044,0.4131090881913224,0.0386980509372824,OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,1,3.5151889260000004,OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
2105,0.43998446450578,0.7427399450881631,0.011662938696332,0.3224041720183813,0.4032862636622113,0.0243535917590549,0.0123738922155193,0.0185822838497767,0.3527091081008973,0.3499793093736053,9.134120781371808e-05,1.0,0.512167990599307,0.355965602473584,0.2191811315916402,0.943769312894322,0.0,0.3827577312934956,0.0105817065067078,0.0,0.853599034504917,0.0230495558237507,0.012365724515692,0.1514151846782203,0.0239506741958061,0.0112819549522427,0.0347572033993305,0.4882128671591297,0.0,OCCOc1ccc2ccccc2c1,2,1.835189023,OCCOc1ccc2ccccc2c1
7109,0.4423651206008241,1.0,0.0251786456580692,0.2078814691131295,0.5512558446759853,0.0480779788084048,0.06649142653025,0.0732443270723229,0.3488667682679365,0.4141762677852529,0.1109285473445246,1.0,0.7213995599120182,0.358942060751185,0.3649965851848707,0.9574350158987832,0.0666036398396484,0.4098530469027686,0.0228444173057236,0.0561790697707233,0.8565785417998816,0.9819559973491176,0.083113147815767,0.0547594503802154,0.0048356959214902,0.8536716186574939,0.2040818987151154,0.4879103263079049,0.0,CCOC(=O)CCC(=O)CC1(O)C2(Cl)C3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)C3(Cl)C1(Cl)C5(Cl)C42Cl,1,3.422431834,CCOC(=O)CCC(=O)CC1(O)C2(Cl)C3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)C3(Cl)C1(Cl)C5(Cl)C42Cl
9789,0.574063738054672,0.7501826296040216,0.0147983926839406,0.3366210444102241,0.4040472948008793,0.0237243870493498,0.0109726937016092,0.0120055346543455,0.3488990447243998,0.3949193935855936,0.0103079165089854,1.0,0.6007696603693202,0.3572050409097974,0.2560528527108777,0.949888571809334,0.0,0.5376636265819537,0.0134264830013828,0.053162224019951,0.8558446363130248,0.0360563285066153,0.0190672602340658,0.1224038342836933,0.0426752498792811,0.0167247899127425,0.0348149689150821,0.4879716162513102,0.0984417261883691,Cc1ccccc1N1C(=O)C=CC1=O,1,2.874361196,Cc1ccccc1N1C(=O)C=CC1=O
6910,0.5740640013134353,0.7431256821110273,0.0184524634296007,0.3424457149495972,0.427174605126591,0.0354438884111308,0.0107046083208274,0.0186843327950216,0.3488990447244005,0.3956074998737914,0.0103079165089854,1.0,0.6141656271755865,0.3574384259899707,0.2394112627986347,0.950990298219742,0.0,0.3794070503874887,0.0167417970223235,0.053162224019951,0.8558705764332133,0.0345443220781745,0.0256266910779104,0.1424381066996344,0.0299713482818298,0.0167247899127425,0.0348178533465716,0.4879716162513102,0.0863992296576713,CCOc1ccc(N2C(=O)C=CC2=O)cc1,2,2.537567257,CCOc1ccc(N2C(=O)C=CC2=O)cc1
1445,0.5899518748572594,0.934979208365902,0.0328232942061402,0.1184610142522501,0.4354623282016416,0.0,0.1356451666533185,0.0202600931104938,0.3488745934174843,0.480543080439457,0.0582237683215551,1.0,0.6819110871965977,0.3603067974432713,0.1654332883562186,0.8493911786532685,0.0112951146499468,0.507696683263957,0.0388678364253515,0.0286317194552897,0.8559261336629314,0.0176028829360802,0.0451095304255535,0.027383587760813,0.0217606316467063,0.0024334605870882,0.1745016972208585,0.4879700395487729,0.2971911892787454,CCSc1nc(=O)n(CC(C)(C)C)c(=O)n1N,2,1.868135378,CCSc1nc(=O)n(CC(C)(C)C)c(=O)n1N
3927,0.573247028137547,0.7561221217739775,0.0103010748431283,0.2692771999100867,0.3578265448201627,0.0,0.1358647313294982,0.0051053775652551,0.3473437638578511,0.3440836714668602,9.134120781371808e-05,1.0,0.7486505402277234,0.3572657147825531,0.3542223713191522,0.8452632419564724,0.0,0.621046662006264,0.0208724699628239,0.024338748829441,0.6035152169383092,0.0154168328399009,0.0230087183108536,0.0693026460453573,0.0615483608011545,0.0052359735152472,0.2040105756604771,0.535776573980841,0.0968156628537741,NC(=S)c1c(Cl)cccc1Cl,2,2.434975791,NC(=S)c1c(Cl)cccc1Cl
9671,0.4394216798770136,0.7033555578876008,0.008008867950672,0.2839683677001425,0.3318543912398896,0.0126340903972739,0.0072713876067003,0.0119034857091006,0.3524240742948679,0.2284589130635333,0.0678968903530616,1.0,0.4187638514298641,0.3607481995067009,0.0855015477418843,0.9671720016137298,0.0,0.6975880005319866,0.0072663924857671,0.0289035036829259,0.7110138994575512,0.0,0.0056676698306304,0.0258710025613917,,0.0,0.0347353034892023,0.4883122804551262,0.0,CC(C)CCCCCCO,2,1.750899942,CC(C)CCCCCCO
3665,0.4395862561914447,0.9679449490736964,0.016017735901344,0.2260483048324961,0.4416853209189205,0.0252681807945478,0.0663732500475396,0.0379793745544664,0.3524447216325433,0.3732434347500504,0.0208701100938252,1.0,0.7179094430337947,0.3588727682854707,0.3401846654496388,0.9572338236942172,0.025725347815503,0.66500709672146,0.0145327849715342,0.1095858101715247,0.7111702980127103,0.1831443437792521,0.0465233123945221,0.0466574788514509,0.0479013483916122,0.1216904886030956,0.2040473337523768,0.4882608543832633,0.0,OCC1C(CO)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl,3,1.557318183,OCC1C(CO)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl
10305,0.5760709773836219,0.9596661438946305,0.0335834042637423,0.0300632602556393,0.3952698380184645,0.044657423348931,0.1359829251132169,0.0392607560947196,0.3456476194614765,0.4818353880139215,0.0275291355380874,1.0,0.7188461172809439,0.3612133421951561,0.1631704188541039,0.8447749212624663,0.020524204143898,0.5120840694235991,0.0334800021551336,0.0581993234944781,0.8568925918682306,0.0,0.0428909149718745,0.0043029156886417,,0.0,0.174550386224252,0.487653413272557,0.169973813398065,CNC(=O)O/N=C/C(C)(C)S(C)(=O)=O,0,4.045843038,CNC(=O)ON=CC(C)(C)S(C)(=O)=O
6072,0.4395852514572225,0.7254399994905772,0.016017735901344,0.2656610805533863,0.3351379845165776,0.0252681807945478,0.0072401810574406,0.0232360061678245,0.3524256742334868,0.2696885260272175,0.0579548632381597,1.0,0.4668856631917988,0.3607507844443487,0.0918327985214246,0.9671006825395388,0.0,0.6881516567983961,0.0145327849715342,0.0547929050857623,0.7113721032764433,0.0,0.0114572569809421,0.0636530068348269,0.0145070877644708,0.0,0.0347445483984946,0.4882608702940166,0.0,CCCC(O)C(CC)CO,2,1.467110035,CCCC(O)C(CC)CO
5755,0.1220655621351212,0.5095735160954057,0.0,0.2705904786771171,0.312211514660581,0.0,0.1355728308086968,0.0058780490671669,0.3524254269887923,0.1911152468610393,0.0671547947604707,1.0,0.4232143842294713,0.3611751980214193,0.1015233425345339,0.8507845426993917,0.0,0.7338592404792357,0.0139365313122968,0.0,0.3110579988401359,0.0,0.005666711714497,,,0.0,0.1744982620492737,0.7921000736202437,0.0,CCCCCCCCS,2,1.829984101,CCCCCCCCS
198,0.9965231854701038,0.9361516211158036,0.0217660682119598,0.2758494580154353,0.4381208847815742,0.056168752374829,0.0109582577987975,0.0233605034629609,0.3490120462147973,0.5009939456506028,0.009205005846731,1.0,0.7860785026708557,0.3571700283586383,0.2754049180490516,0.9498180186098578,0.0178367713481977,0.4098074845249541,0.0197482085451051,0.0,0.9966174758953672,0.0424963919914811,0.042520415124074,0.0998145112980487,0.0610292439899824,0.0153025948741964,0.0608763187816392,0.413188434219999,0.1514482472067603,COC(=O)c1ccc2nc(C(F)(F)F)[nH]c2c1,0,4.039040587,COC(=O)c1ccc2nc(C(F)(F)F)[nH]c2c1
3609,0.4414142355841899,0.7427027557519151,0.0104119242265286,0.2528842697954858,0.4092593788835688,0.0235816948864559,0.0091647861406278,0.0197747573321566,0.3418394789713752,0.3186244640273594,0.046996192344397,1.0,0.4861511203933007,0.3601682110118168,0.1514307683149456,0.9643134718865156,0.0,0.4893535740661089,0.0094466694204486,0.0569930385682876,0.8546304545070752,0.1041615431620757,0.0121219353123586,0.1899458303081492,0.115246899182363,0.1250321046246205,0.0348068386687959,0.4880095990376564,0.0,COC1CC2CC1C1CC(C=O)CC21,2,1.841256651,COC1CC2CC1C1CC(C=O)CC21
8972,0.4403171293620951,0.9361098637795104,0.016017735901344,0.2377927371216859,0.2713724998723041,0.0252681807945478,0.066544938116388,0.0205791114849116,0.352265630792216,0.3954511844211137,0.0149690377066032,1.0,0.7680454012112079,0.3639977410143509,0.3263501269942059,0.9812650861083276,0.0100078064417529,0.7160978566950069,0.0145327849715342,0.0,0.7123027186186294,0.0,0.0275574343173061,,,0.0,0.2040281734841308,0.4882556244070639,0.0,OC(O)C(Cl)(Cl)Cl,1,2.528790686,OC(O)C(Cl)(Cl)Cl
12726,0.5960810312028089,0.7740731892255368,0.0210732595657079,0.1140367971596667,0.5412960289552976,0.0235816948864559,0.1358736975836491,0.0155623859307838,0.3488740471797906,0.4474877041090306,0.038731355634728,1.0,0.6109129707599158,0.3574492929178086,0.2462969206957819,0.8450324178124341,0.0059250464290919,0.4618404257289503,0.0292631238663098,0.0,0.8566853405055869,0.0655948640561002,0.0407298341101491,0.3393258027429791,0.1107908307136097,0.0405199526332559,0.1745125559544138,0.4879123669294486,0.0960096260041772,CCCCc1c(OC(=O)c2cccs2)n(-c2ccccc2)n(-c2ccccc2)c1=O,2,2.551676275,CCCCc1c(OC(=O)c2cccs2)n(-c2ccccc2)n(-c2ccccc2)c1=O
10672,0.5735991060654271,0.7400395451331222,0.0287891684316791,0.2859523498797634,0.4117170519707482,0.0379022711918217,0.0109629125022877,0.0282725147233228,0.352833875913442,0.3847686392798859,0.0384466847597222,1.0,0.5809255692045243,0.357221001570704,0.1575800844809111,0.949833788820754,0.0060587090966886,0.6277832679661175,0.0261202205420161,0.0550633054280542,0.7126837022423879,0.0154168328399009,0.0239783104450331,0.1174718749483303,0.0507696226110355,0.0052359735152472,0.034754524464633,0.4882579967419153,0.0808459360267916,CC(C)NCC(O)c1ccc(O)c(O)c1,1,2.774590978,CC(C)NCC(O)c1ccc(O)c(O)c1
7827,0.4394215324212343,0.7107926915586079,0.008008867950672,0.328733443746692,0.2677615743295912,0.0126340903972739,0.0094040495406242,0.0119034857091006,0.3524159835821212,0.2660313580950417,0.029998971518738,1.0,0.4549299252087643,0.3586263417541834,0.1050752565993124,0.9567775559691808,0.0,0.6270242091671401,0.0072663924857671,0.0,0.7110160253695771,0.0,0.0056167300665549,0.0307370380080616,,0.0,0.034735297048582,0.4883123049624305,0.0,CC/C=C(/C)CO,2,1.3090000000000002,CCC=C(C)CO
5746,0.5760822119902793,0.7288987152255665,0.0357924741186484,0.1184533972516154,0.4630731900496165,0.0471633897729119,0.1356452949853879,0.0485050530126838,0.3485111141211476,0.4999984590855056,0.0279407320719979,1.0,0.7107862294235286,0.3601554865908872,0.1977852006701516,0.8493600515083689,0.0117884279237596,0.419210127664168,0.0415617535604604,0.0828098565515553,0.856699199223911,0.0144410045370474,0.0510314615551562,0.0688891247911546,0.0541065839745919,0.0031415841091483,0.1745016985713522,0.4879030477863562,0.1898063786120933,CCOC(=O)C(=O)Nc1cc(SCCOC)nc(C)n1,2,2.272062181,CCOC(=O)C(=O)Nc1cc(SCCOC)nc(C)n1
4428,0.4427044632639965,0.9378635065272404,0.0281319899443773,0.0157048270124926,0.4693041226636216,0.0695478503490844,0.1437062936473192,0.0441534146294537,0.3488777312122734,0.4207543419991246,0.0761927260461224,0.8772514344200303,0.6699331661696053,0.3619448042737608,0.1715966274379639,0.8234989325582563,0.0227124291067189,0.4107224402158919,0.0496614644133546,0.0622072743309023,0.8569238855458529,0.0,0.0566395169950288,0.0341831316257422,0.0491289163391381,0.0,0.1749161581836237,0.487863516211407,0.0,COP(=S)(OC)SC(CC(=O)OC(C)C)C(=O)OC(C)C,2,1.952329821,COP(=S)(OC)SC(CC(=O)OC(C)C)C(=O)OC(C)C
6986,0.5761353103433027,0.7677100720382063,0.0285793463845285,0.3241967004175238,0.4770802612914542,0.0244962839219488,0.0114089159865508,0.0209140110238597,0.3472825487257638,0.4351238488843301,0.0103079165089854,1.0,0.6222001321103616,0.3568730423589232,0.2705780761820923,0.9483073320892598,0.0059250464290919,0.4847485134376531,0.0259298503978017,0.0,0.8558551750424701,0.0337867379934499,0.0316365231742016,0.2079656840162798,0.1226335321246329,0.0148126545206389,0.0348431958537745,0.4879119694107596,0.1278762228789567,Cc1nc2ccccc2c(=O)n1-c1ccccc1C(=O)O,2,2.257265059,Cc1nc2ccccc2c(=O)n1-c1ccccc1C(=O)O
7116,0.5749217817403796,0.9400930031559428,0.0206615332845068,0.0289122738365159,0.4594764728736705,0.0231566071721986,0.4200767126436411,0.0419405481236464,0.349125730757475,0.4063903085223199,9.134120781371808e-05,0.8702711388783648,0.8013875588173047,0.3572647367067327,0.295067100819573,0.8651522633163876,0.0075377655132853,0.5501037727096805,0.022269714983567,0.145764238190155,0.8556614464365163,0.1158128839294315,0.0509285994427452,0.1073866638273516,0.0479013483916122,0.2001803636154579,0.9999650949071348,0.4880061670143034,0.1987048638857841,O=C(NP(=O)(N1CC1)N1CC1)c1cc(I)ccc1I,1,3.002613522,O=C(NP(=O)(N1CC1)N1CC1)c1cc(I)ccc1I
6507,0.5742295563860689,0.7534099580900142,0.0012826857222035,0.1188464354635281,0.4775380628692035,0.0,0.1356458031222447,0.0258805895575799,0.3529452430978972,0.3308115782621191,0.0240132426254404,1.0,0.5596781835603963,0.356630785572557,0.2414652872328082,0.8492480234869698,0.0,0.5311749161891319,0.0102512526714678,0.093437622165546,0.711773938226408,0.0371736946416359,0.0194835171023177,0.2688513163995793,0.1055262482315027,0.0196123378044178,0.2040017886397898,0.5355400039770971,0.0593359735620072,CN(C)CCC=C1c2ccccc2Sc2ccc(Cl)cc21,1,3.0713722110000004,CN(C)CCC=C1c2ccccc2Sc2ccc(Cl)cc21
8718,0.5782313863574713,0.7717916447445533,0.0261287832300718,0.3019159275176757,0.3738548572876559,0.0,0.0659324633061719,0.0124544856728248,0.3488870751393801,0.5169511699679421,9.134120781371808e-05,1.0,0.7793654527638874,0.3656818992354073,0.4622617866497341,0.9928187160897348,0.0169426719749202,0.5299022655738314,0.0237064707889585,0.1545601882757365,0.8561429839289675,0.0195360195360195,0.055405464194645,,0.0217606316467063,0.0024334605870882,0.2040197947124726,0.4879700493489092,0.3242986086367485,O=c1n(Cl)c(=O)n(Cl)c(=O)n1Cl,2,2.513165281,O=c1n(Cl)c(=O)n(Cl)c(=O)n1Cl
7013,0.573608804125594,0.7300502286149295,0.0115204180605316,0.2981361599558348,0.4255528596886599,0.0118621935246749,0.066027343785739,0.006034055035829,0.3491615313065662,0.3671719668381527,9.134120781371808e-05,1.0,0.6127976005242298,0.3572653361470575,0.2788809398792333,0.9501214742134536,0.0,0.5582608022683492,0.0104523984842226,0.0711924829026316,0.8556467337202468,0.0176865462444915,0.0184899281382592,0.1563327747576514,0.0305022958324329,0.0130272794573251,0.2040017845625505,0.4880208221405169,0.0792050602138454,O=C(Nc1ccc(Cl)cc1)c1ccccc1,2,2.665922289,O=C(Nc1ccc(Cl)cc1)c1ccccc1
5757,0.5761578106683423,0.7286162000952545,0.0150636394227914,0.2858091124343132,0.4833599926332991,0.0126340903972739,0.0114040753183352,0.0148797296075365,0.3548462774326613,0.3309192644206107,0.0377045891671313,1.0,0.5318997300411834,0.3570355526160015,0.2122983966981507,0.949009919237448,0.0060587090966886,0.4730970862343114,0.0136671395987859,0.0542193706370654,0.7157175757088041,0.0209347196728729,0.0197436969587502,0.2152582599143541,0.0256924896526316,0.0189511072633163,0.0347353697463585,0.4883120912274754,0.1182813915325106,OC(Cn1ccnc1)c1ccc(CCc2ccccc2)cc1,2,2.0345868680000003,OC(Cn1ccnc1)c1ccc(CCc2ccccc2)cc1
482,0.5920419576733928,0.7098798871475561,0.0360458441378491,0.3829810671505572,0.2930087862351803,0.012450478195912,0.0004849015515115,0.0182984769340717,0.3472862255560933,0.3857997081865416,9.134120781371808e-05,1.0,0.717940151628265,0.3663788110373447,0.1568650006236323,0.9967630538332692,0.00499500221899,0.566650930433083,0.0327041540202223,0.0308318529378149,0.9952006346613966,0.0,0.0358307030091827,,,0.0,0.0349589490545778,0.4852630124083504,0.5799713588079538,CNC(=N)N[N+](=O)[O-],2,1.6327445980000002,CNC(=N)N[N+](=O)[O-]
9261,0.5736716677963731,0.731273274223993,0.02182149290366,0.3416781031434107,0.4370726645881755,0.0118621935246749,0.011688166057923,0.006034055035829,0.3473408017646811,0.3395899135850024,0.0103079165089854,1.0,0.5653435010682383,0.3566856848112809,0.2234314423315723,0.9473319715403404,0.0,0.5503723211443401,0.0197984949982938,0.080051535166625,0.8556419181423542,0.0209656213887604,0.0180754465469436,0.1931267220926277,0.0387253016384153,0.012091962873991,0.0348051544123836,0.4880207515919234,0.1375938385688154,CC(=O)Nc1ccc(-c2ccc(N)cc2)cc1,2,2.142456646,CC(=O)Nc1ccc(-c2ccc(N)cc2)cc1
10239,0.5769673233888077,0.9379388634155786,0.0234842336546645,0.2565313013700147,0.5260478172941982,0.0353011962482369,0.066290860167908,0.0060968568336358,0.3253566851880893,0.4093434841862617,0.0295314241124171,1.0,0.6259189261762461,0.3572319511801649,0.2622854608521782,0.9499383970661992,0.0119837555257806,0.4115110717305111,0.0213070885939548,0.024338748829441,0.8565730908341217,0.1456307286779898,0.0365075141766022,0.2428193706721668,0.1102021534088252,0.1684486162786307,0.2040149948994331,0.4879393852003153,0.0389094473220833,CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1,1,3.863535728,CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1
9890,0.5751728950595905,0.7732526450025081,0.0399453670896098,0.285127119078322,0.5557760203078858,0.0826072781840428,0.066027651343045,0.0501271903014431,0.3488660073149303,0.4693319054985597,0.0197823962175663,1.0,0.6389146169824499,0.3566179932349651,0.2462421476451957,0.9469723932112818,0.0234644867549856,0.3751185696318593,0.0362421651909987,0.1228740587673751,0.857075474178949,0.0658383946580312,0.0554001031025739,0.3087369718748341,0.2567172764393389,0.0317340189861134,0.2040017914949435,0.487858821092278,0.0428270831913893,COC(=O)C(C(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12)C(=O)OC,1,3.3557802000000003,COC(=O)C(C(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12)C(=O)OC
3514,0.4394213292642988,0.5012734680289649,0.008008867950672,0.3464636426489009,0.1572283478293697,0.0126340903972739,0.0114763126226931,0.0119034857091006,0.3252070566024866,0.3175903803583293,9.134120781371808e-05,1.0,0.5477532620785761,0.356588882489002,0.1784766648146677,0.9468170326245434,0.0,0.5540516666663405,0.0072663924857671,0.0,0.7110160117258942,0.0,0.0055000528951301,,,0.0,0.034735289945665,0.4883123306159811,0.0,C#CCO,1,2.856589477,C#CCO
3828,0.5736091195622246,0.7457962833357605,0.0151744888061917,0.2954265252013832,0.4649155761019728,0.0235816948864559,0.0112827590646367,0.0122044633434411,0.3491212055665691,0.3696165693799906,0.0397479994135888,1.0,0.5388931963262856,0.3570245799704337,0.2020352195229167,0.9489444452073535,0.0,0.3808425652124861,0.0137677125051633,0.0757585645407764,0.855662273467617,0.021916218546247,0.0192475456196752,0.1801969694137401,0.0689095448289181,0.012091962873991,0.0348068833489422,0.4880099925506903,0.0635961997208631,Cc1ccccc1C(=O)Nc1cccc(OC(C)C)c1,3,1.430307305,Cc1ccccc1C(=O)Nc1cccc(OC(C)C)c1
12528,0.5749339292956421,0.7126289642246946,0.0129020764464854,0.3562807177345894,0.4137412801008328,0.0126340903972739,0.0110498317702186,0.0115069343254551,0.3548192002239985,0.3463017309186274,9.134120781371808e-05,1.0,0.5403395918664424,0.3572615127523209,0.2481369324183237,0.9501500279447944,0.0,0.5357728048501404,0.0117059679244266,0.027187367914746,0.7146926917855455,0.0188507852378826,0.0126318468659356,0.1351446875481033,0.011514283189158,0.0130272794573251,0.0347354028198543,0.4883121492647582,0.0851468816232676,Oc1ccc(N=Cc2ccccc2)cc1,2,1.750920344,Oc1ccc(N=Cc2ccccc2)cc1
1268,0.5765151025852961,0.9377126976096564,0.1312100397870108,0.2499275949822898,0.5886953702140971,0.1471788317527164,0.0074725466025098,0.1606394801649726,0.3417863677800772,0.4081338393988751,0.1449438868579681,1.0,0.6755731736252295,0.360703221942992,0.1545888738407009,0.966853947245314,0.1089544483840934,0.5184531026167283,0.11904599414522,0.0,0.8548757087685236,0.08255578772536,0.1164222462029021,0.0749461277413303,0.4016027409680136,0.038053459091142,0.0348652745989308,0.4879838327966309,0.1980262510223911,CNC1C(OC2C(OC3C(O)C(O)C(NC(=N)N)C(O)C3NC(=N)N)OC(C)C2(O)C=O)OC(CO)C(O)C1O,3,1.810366954,CNC1C(OC2C(OC3C(O)C(O)C(NC(=N)N)C(O)C3NC(=N)N)OC(C)C2(O)C=O)OC(CO)C(O)C1O
2549,0.4403997640750718,0.9376488262723912,0.00730814149132,0.0192236987923325,0.4039927920055022,0.0223844605761725,0.1429883354809921,0.0124033920325368,0.3505438665581596,0.402654031622994,0.0669617955404196,0.8873025340580221,0.6842490022178729,0.3600567340671993,0.1861125949149401,0.8269048437480392,0.0058010315657621,0.5366191055048977,0.0216806451033566,0.0258894014028364,0.8536789410220996,0.0317866945221572,0.032155331835567,0.0716843065406138,0.0575264994862477,0.024175963681763,0.204020909001872,0.4882730915843991,0.0,CC1CCCC2C(C)OP(=S)(Cl)OC12,1,3.314,CC1CCCC2C(C)OP(=S)(Cl)OC12
3483,0.5740527266480526,0.7354683195879003,0.0080405392030721,0.2632778284175404,0.3687536191333374,0.0118621935246749,0.0662857797538806,0.0291082058476256,0.3415600831135749,0.3918772473369268,0.0072276769817108,1.0,0.6775087786183766,0.3596794768364844,0.2140372855678677,0.9619991328708332,0.0048004116184471,0.507921387733238,0.0072951276018749,0.0572634389105794,0.855652159241318,0.0,0.0240978987842709,0.0354520174338669,0.0145070877644708,0.0,0.2040149812302792,0.4880208506035547,0.1114978080808626,C=CCN(CC=C)C(=O)C(Cl)Cl,2,1.774178992,C=CCN(CC=C)C(=O)C(Cl)Cl
12173,0.5732472026561799,0.9363667490353064,0.0287218670203289,0.2643201160456646,0.4233936937815802,0.0362157852837298,0.0112148483316992,0.0240453736352291,0.3489943343944111,0.4109464055098223,0.0381721365734522,1.0,0.5810252125295093,0.3570175887715307,0.170035735159356,0.9488867843472288,0.01142290383536,0.4073052071871961,0.0260591584202869,0.0280895348853616,0.8565212730894626,0.0161929921688284,0.023354048256314,0.1010927870430324,0.0305022958324329,0.0052359735152472,0.0348422297541645,0.4879379989102743,0.0672737960683849,COC(=O)C(C)(N)Cc1ccc(O)c(C)c1,2,2.202706227,COC(=O)C(C)(N)Cc1ccc(O)c(C)c1
7901,0.4394216553256362,0.5234109221662544,0.008008867950672,0.3102984569141464,0.312211514660581,0.0126340903972739,0.0088723704295801,0.0119034857091006,0.3417795098450673,0.2640155727291699,0.0285147803335563,1.0,0.4530308393938337,0.3592048701865773,0.123884987421362,0.959610261687002,0.0,0.6623422606352792,0.0072663924857671,0.0,0.7110144893485767,0.0,0.005666711714497,,,0.0,0.0347353016669227,0.4883122888982889,0.0,C=CCCC/C=C/CO,3,0.985,C=CCCCC=CCO
11607,0.4422696816429896,0.7108322268815588,0.0104119242265286,0.3161520161287144,0.3850635937131436,0.0235816948864559,0.0109023751632855,0.0060968568336358,0.3491455024754478,0.3904531443619857,0.0390059038209979,1.0,0.5055086404785324,0.3572750651906169,0.1794735031880835,0.95018114398281,0.0,0.4156138404399291,0.0094466694204486,0.0280895348853616,0.8565179908785525,0.0063445084526332,0.0124132406284112,0.0826701868662633,0.0048356959214902,0.0069812980203296,0.0348392739776789,0.4879543538939935,0.0,CCCC(=O)OCc1ccccc1,2,1.883068505,CCCC(=O)OCc1ccccc1
8978,0.5732472113152924,0.729935946144295,0.0170589283239969,0.3292583519924342,0.3568538620714234,0.0118621935246749,0.0109663333232997,0.0059087712177403,0.3490449493705903,0.3323876072002376,0.0197823962175663,1.0,0.558387410055233,0.3572122038525724,0.1898679097908203,0.9498904506554784,0.0,0.5275117648108881,0.0154774519135791,0.0773092171141717,0.8556417472513562,0.0115556796277628,0.0116136989439737,0.108712759096654,0.0190096627068851,0.0060459814369954,0.0348050398185141,0.4880211549375207,0.0998561592616087,CCC(=O)c1ccc(N)cc1,1,2.909521099,CCC(=O)c1ccc(N)cc1
10325,0.4428437973662718,0.9401623084790072,0.0288327164037292,0.0069609859265942,0.4195828814244763,0.0553178024703271,0.1426031552440657,0.0443226942766614,0.346753320767771,0.3971240764155905,0.0307410671113289,0.869270069995952,0.6624760976229258,0.36374671369632,0.14241928252564,0.8275279883065539,0.0164331084819162,0.5115353529375011,0.0326933783516818,0.0503346741482759,0.8550797984342915,0.0,0.0512289197425728,,,0.0,0.1748085614045226,0.4879452681062467,0.0,CCOP(O)(OCC)=[SH]CCS(=O)(=O)CC,0,5.187162867,CCOP(O)(OCC)=[SH]CCS(=O)(=O)CC
8651,0.4557744606685709,0.9357996033147992,0.0306340188839842,0.2682708101552919,0.3960723500718336,0.0743833916944153,0.0062351393642852,0.022391704824618,0.3524253193233599,0.3339871785908136,0.0769853716215402,1.0,0.5532468749382132,0.3617191581102711,0.1166762243035162,0.9717338403971564,0.0114884063103636,0.5941835586688957,0.0277940410552971,0.0561790697707233,0.8675101996890736,0.0,0.0366874430159341,,,0.0,0.0357100549686252,0.4824907217746706,0.0,CCC(C)(OO)OOC(C)(CC)OO,2,2.376234162,CCC(C)(OO)OOC(C)(CC)OO
10175,0.5736918086627243,0.7069455370200157,0.004762564579663,0.2618465805180568,0.204328640270571,0.0,0.1360036860900634,0.0115545248662622,0.3472448454013676,0.2889275919880011,9.134120781371808e-05,1.0,0.6862172710684361,0.3670763765576391,0.2261067346614811,0.843504334946093,0.0,0.6257287971644092,0.0297839478457642,0.0308318529378149,0.5840347132629672,0.0,0.0169667960104983,,,0.0,0.1745251811572698,0.5356695396345864,0.2243244807356318,CNC(=S)S,2,2.2413318230000003,CNC(=S)S
3431,0.4422712138879252,0.9354242176693248,0.0104119242265286,0.2612986978780807,0.3863064117931285,0.0235816948864559,0.0074901969593332,0.0117588753081838,0.349128684595185,0.3919340717044708,0.0951106864798923,1.0,0.4720202803063509,0.360597921615755,0.1209957500234507,0.9663770376021388,0.0,0.4126628946834678,0.0094466694204486,0.0280895348853616,0.8566084094735219,0.0261477517557235,0.0124020349505879,0.0267339716560422,,0.023495623486851,0.0348392997238512,0.4879543781469971,0.0,CCCCCCC1(C)CCC(=O)O1,3,1.469526348,CCCCCCC1(C)CCC(=O)O1
5707,0.5736077007856328,0.7460090804481584,0.0151744888061917,0.2791876874142195,0.4564480872514154,0.0235816948864559,0.0109376765286764,0.0188204596863105,0.3417751551227911,0.3851566207740988,0.0563790003980231,1.0,0.5322915811614103,0.3572527562914159,0.1756612181522344,0.9500188436714776,0.0,0.3855246468373549,0.0137677125051633,0.0264315859727644,0.8556618508048036,0.0157544502136308,0.0193443189856773,0.1732288903223682,0.0456588129002588,0.0282603357094624,0.0348068906025175,0.4880100376848196,0.066806962355607,C=CCOc1ccccc1C(=O)NC1CCCCC1,2,2.334703332,C=CCOc1ccccc1C(=O)NC1CCCCC1
3551,0.9956561124281008,0.7459459763385947,0.0273797976998752,0.3340464198087691,0.3575046308747953,0.0230431462205454,0.010699858344519,0.0050394769050991,0.3473412589144263,0.4685016708411606,9.134120781371808e-05,1.0,0.8008122388292049,0.3574138714318335,0.2607162398801492,0.950952823266562,0.0163061148932562,0.5256436611980919,0.0248415078752177,0.0514198157113353,0.9953524860268192,0.0154168328399009,0.0296729278662221,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.0608287664230882,0.4132596390995837,0.2139782429244452,Nc1ccc(F)c([N+](=O)[O-])c1,2,2.15205473,Nc1ccc(F)c([N+](=O)[O-])c1
3654,0.4422974085549043,0.9355264715449128,0.0140659949721886,0.2566986501451691,0.4623487229650467,0.0353011962482369,0.0085102797899834,0.024608081756472,0.3489906106326091,0.390217078985819,0.1260349605696774,1.0,0.4659789287494107,0.3596493751332179,0.1151786466569386,0.9617884484461316,0.0055595223406923,0.4137893514244948,0.0127619834413893,0.0280895348853616,0.8565382806839437,0.0163520205682701,0.0187748767887592,0.0733803605100092,0.0140064392381388,0.0157079205457417,0.0348413906781251,0.4879392250361885,0.0,CCC(=O)OCC(C)(C)OC(C)C1CCCC(C)(C)C1,2,2.01450008,CCC(=O)OCC(C)(C)OC(C)C1CCCC(C)(C)C1
9286,0.6024039994583046,0.7112950694039615,0.0245531384231675,0.3313397464028602,0.2987411711330998,0.0244962839219488,0.0081459142888972,0.0111961671869409,0.3491450186244126,0.3922798586528065,0.0095658209163945,1.0,0.7475267506214778,0.3597298936635271,0.2460275617112469,0.9621690089115692,0.0,0.551361367955006,0.022276898762594,0.0,0.8556520004890487,0.0146520146520146,0.0246887240247431,0.0365114503477506,0.0048356959214902,0.0044428708544933,0.0348063874701874,0.4880121467567037,0.3076544512811529,O=C1CC=C(O)N=N1,2,1.4584945130000002,O=C1CC=C(O)N=N1
9212,0.573255103836867,0.7070367188681154,0.0170589283239969,0.0946169005046378,0.3701871714263582,0.0118621935246749,0.1390723373188479,0.0171566125024736,0.3473640904573108,0.3338719888319834,0.0552104790712392,1.0,0.6318431710187467,0.3611950617739171,0.1682150185346868,0.835045337615609,0.0,0.5529000695452682,0.0336524128517806,0.0762240755511124,0.8556395592586488,0.0063445084526332,0.0244798795465156,0.0630483206514907,0.0029014175528941,0.0666430628174009,0.175367753910097,0.488020747585542,0.0881604607032883,NC(=O)CCCCC1CCSS1,2,2.015825287,NC(=O)CCCCC1CCSS1
2741,0.1284659336338927,0.5081305070331915,0.0,0.1180293460873906,0.2654883583347613,0.0,0.1356450080880592,0.0116935227170212,0.3415600831135748,0.235710073270803,9.134120781371808e-05,1.0,0.4758212299714663,0.3597044807534652,0.161242955790142,0.8493937823633922,0.0,0.6632549281927276,0.0090874804691007,0.0503346741482759,0.4338209592964537,0.0,0.0064019701155485,,,0.0,0.1745016907931634,0.7897302492618041,0.0,C=CCSCC=C,2,1.583499275,C=CCSCC=C
10656,0.588467738037157,0.7612684331516899,0.024751083750668,0.1184592384672572,0.5001340769362962,0.0118621935246749,0.1356452299975221,0.0536048316220932,0.3491091189993569,0.3702882778148564,0.0275740424180399,1.0,0.6390642110873281,0.3569876193816909,0.2085799710735418,0.8493959520095667,0.0,0.4812242660835307,0.0315439737073687,0.0781378053588687,0.8556432817569718,0.0625181950153441,0.047008799117743,0.1883203905014039,0.066241818685384,0.0506506569325866,0.1745017002517009,0.4880205512250279,0.2697510429082264,Cc1ccc(-c2nc3n(c2/C=N/NC(=O)CN(C)C)CCS3)cc1,2,2.633,Cc1ccc(-c2nc3n(c2C=NNC(=O)CN(C)C)CCS3)cc1
3723,0.5740903000050401,0.7119106624019023,0.0150636394227914,0.2702409158445111,0.3388082184791351,0.0,0.1358644783403635,0.0052306613833438,0.3473657992491203,0.3188211877651364,9.134120781371808e-05,1.0,0.6366369141716723,0.3574515916689634,0.2366319857837042,0.8453269356733185,0.0,0.614754171013584,0.0251935130475386,0.024880933399369,0.5910066763536674,0.0063445084526332,0.017814964893893,0.0521474068576111,0.0072535438822354,0.0069812980203296,0.1745121546569563,0.5356562278908981,0.2291730954439304,NC(=S)Nc1ccccc1,0,4.705356169,NC(=S)Nc1ccccc1
2445,0.574199710208154,0.7518585556492495,0.0195609572636037,0.1184376981473371,0.4557353469607397,0.0237243870493498,0.1356454062155505,0.0298986399256642,0.3488765783090547,0.3789477838227172,0.0103079165089854,1.0,0.7280803725929581,0.3572029087552863,0.256207964173744,0.8493299879007975,0.0,0.5160160179883128,0.0268350065551983,0.0574129649477904,0.8558238446603441,0.0400691696122403,0.0379444308657438,0.1203184219148781,0.0717387012358108,0.0470812457403568,0.2040017880709294,0.4879708777088931,0.1356756803772633,Cc1cccc(Cl)c1NC(=O)/C=C1\SCC(=O)N1C,2,2.342099399,Cc1cccc(Cl)c1NC(=O)C=C1SCC(=O)N1C
12399,0.5755040410262333,0.7375790894630838,0.0213187117718086,0.2833655572829123,0.4375312339880196,0.0243535917590549,0.0109450374868114,0.0372050274445067,0.352667380569808,0.3391649244322444,0.0283217811135052,1.0,0.5829713623563751,0.3572462361632042,0.1737063372376491,0.9500429821963324,0.0060587090966886,0.5070198851854655,0.019342325030082,0.0575352231382156,0.8533600741773214,0.0167359490870049,0.025934379120141,0.1399867238055311,0.0391923478606474,0.0140060936454184,0.0347567635887507,0.4882142268577384,0.1493955063245281,CCOC(C1=NCC(O)CN1)c1ccccc1,2,2.126732386,CCOC(C1=NCC(O)CN1)c1ccccc1
5093,0.9959699767468562,0.7685896708219069,0.0234208911498644,0.3133723882257443,0.4577925142328155,0.056168752374829,0.011677183080315,0.0178138843021044,0.3489013837114603,0.4630671067316516,0.0103079165089854,1.0,0.7483732284740371,0.3565536773302042,0.280100625270083,0.9466550212292556,0.0449801423613751,0.414540215498586,0.0212496183617391,0.0271096853185327,0.9955413762584008,0.0310625243093022,0.0426196769558458,0.1071304926486869,0.1748039219647202,0.0078539602728708,0.060847230646846,0.4132054719308236,0.0675000052878215,CCOC(=O)c1c[nH]c2c(F)c(F)c(F)cc2c1=O,3,1.734310072,CCOC(=O)c1c[nH]c2c(F)c(F)c(F)cc2c1=O
5119,0.574301490677722,0.7439132291764177,0.026932441259724,0.286892132104708,0.5549938049384153,0.0353011962482369,0.012551153628368,0.0629493155534611,0.3491027569708723,0.4016198399947915,0.0286976568648714,1.0,0.558387410055233,0.3558940981830062,0.1898679097908204,0.9434197480669254,0.0,0.3751066635745038,0.0244356243601946,0.1966712501311073,0.856540357698286,0.0474686901853392,0.0394764460116177,0.3103805265734869,0.0749609701596537,0.0274006950540819,0.0348415168728964,0.4879383591482124,0.1178639569952776,COc1ccc2cc([C@H](C)C(=O)OCCN3CCN(Cc4ccc(N)cc4)CC3)ccc2c1,2,2.446749719,COc1ccc2cc(C(C)C(=O)OCCN3CCN(Cc4ccc(N)cc4)CC3)ccc2c1
6380,0.4423666545218152,0.7366552414529942,0.0171697777073972,0.2875511792847105,0.3869526146546898,0.0354438884111308,0.0109875570453343,0.0196386304408677,0.3418347030144946,0.4224644556773503,0.0088237253238037,1.0,0.556542761963841,0.35721457179578,0.223320208298105,0.9498810013462314,0.0117990747112911,0.4066610913389619,0.0155780248199565,0.0,0.8565437982960188,0.0051802694592421,0.0176665980277576,0.0986517023409066,0.0345428495674741,0.0069812980203296,0.0348451009323469,0.4879100992584423,0.0,COC(=O)C(C=O)c1ccccc1,2,2.375814753,COC(=O)C(C=O)c1ccccc1
7438,0.5959615995937921,0.936825579844628,0.0246679467131178,0.2666076422825393,0.4953394109032113,0.0343675026457437,0.0660693394458892,0.0278369569070141,0.3545067329850891,0.4053019212068925,0.0375115899470802,1.0,0.7349681396237787,0.3567606486652528,0.2740373960455414,0.9474520073310494,0.0057442031551818,0.3790760503823678,0.0223810635584849,0.0455362232165648,0.8558104326769013,0.0769879393392727,0.0528569092628913,0.1561577012293287,0.0794975898013985,0.035581338105194,0.2040105808838198,0.4879883598923376,0.1684971383674991,CC1COC(Cn2cncn2)(c2cc3cc(Cl)cc(Cl)c3o2)O1,2,2.549239974,CC1COC(Cn2cncn2)(c2cc3cc(Cl)cc(Cl)c3o2)O1
3870,0.5756548919087512,0.7396368989604881,0.0061758942180169,0.1140249061242523,0.4141922823378525,0.0,0.1358735487445954,0.0312713404665712,0.3545177107265553,0.3134332199128061,0.0197823962175663,1.0,0.5601442260272819,0.3582114557905122,0.1924266262811434,0.8450301951370102,0.0,0.4729913024617955,0.01574684362709,0.1094316260878255,0.7179181391817291,0.0250125535704988,0.0204415621511217,0.0973735046041341,0.0190096627068851,0.042735095742999,0.1745125487745512,0.5352770672693693,0.1727692553115893,Cc1ccsc1C=CC1=NCCCN1C,2,2.376484329,Cc1ccsc1C=CC1=NCCCN1C
1926,0.5735990503639063,0.93612070280288,0.004762564579663,0.2533741106716866,0.5124291073545988,0.0,0.0115073851006303,0.0127861782699873,0.353404520076887,0.3003596636300352,0.0957611104175284,1.0,0.4226055969780552,0.3569776995777937,0.1569291701527186,0.9487320852154024,0.0,0.5951116441568761,0.0043210430847147,0.0523209873756009,0.5775118754964744,0.0192038120407299,0.0068027624959853,0.2815567590404457,0.0415563420223577,0.0321005403516458,0.017459267305312,0.5356918839035087,0.0492497585555447,CC(C)(C)C1CCC(NCCC(c2ccccc2)c2ccccc2)CC1,2,2.136984035,CC(C)(C)C1CCC(NCCC(c2ccccc2)c2ccccc2)CC1
9193,0.9969797796461262,0.9365269213081336,0.0178744630732991,0.2694216841403093,0.5143230379245559,0.07780820537402,0.0118979097732619,0.0229865197488916,0.3524263445464173,0.4849360505201922,0.0646643025609559,1.0,0.7003219158290611,0.356405234252914,0.2307670676811083,0.9460685584564642,0.0409664734586486,0.5372329451301866,0.0162173811533557,0.0499950085155078,0.9970774430660913,0.0273893631844317,0.0533977630621756,0.2140293270926876,0.1387323517525577,0.0244562918735334,0.0609033478387382,0.4130334295487039,0.0985924751054448,OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1,2,2.633372037,OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1
8115,0.442418455092318,0.9363394545050806,0.0331875136087412,0.2538202875586269,0.5221649386071797,0.0607120692056787,0.0096043961903174,0.0417952815252515,0.3488524620506723,0.4119886190962022,0.1245507693844957,1.0,0.4951167071918229,0.3588185788751143,0.1383215839640953,0.9576970161250888,0.0121174181933772,0.4091954863036866,0.0301108097914907,0.10644944970101,0.8565768682782678,0.0368035844001598,0.0294727946735816,0.2207952826595315,0.0644155226671887,0.0316912782441449,0.0348497654965717,0.4879043396519066,0.0,CCCCC(C)(C)C(O)C=CC1C(O)CC(=O)C1CCCCC=CC(=O)OC,1,3.844055801,CCCCC(C)(C)C(O)C=CC1C(O)CC(=O)C1CCCCC=CC(=O)OC
3938,0.4418334420544691,0.9361209892116552,0.0202735604426057,0.25333591227705,0.4994354319356875,0.0355865805740247,0.0113229533232189,0.0176011628185957,0.3485308082058708,0.40595502500166,0.0781134656542333,1.0,0.490905335312389,0.3569755559477115,0.1823336137788713,0.9486482205657522,0.0173547595114042,0.5271532382571901,0.0183940661985237,0.048677497658882,0.8561075607271607,0.0339776534394226,0.0178007257291897,0.2754597810993904,0.1549209659902915,0.0281109058844174,0.0348261408015266,0.4879648165518472,0.0,CC(C)(C)C1CCC(CC2C(=O)C(=O)c3ccccc3C2=O)CC1,2,1.969730003,CC(C)(C)C1CCC(CC2C(=O)C(=O)c3ccccc3C2=O)CC1
3355,0.5745850491061504,0.9376774071834876,0.0140659949721886,0.2462762778020346,0.5195227104360123,0.046392690081621,0.0114848591860452,0.0432630793417836,0.3490917285526267,0.4173285039606485,0.0675205478231009,1.0,0.5227983487744605,0.3569570273633129,0.1757536416841771,0.9485456571971896,0.0058740282821991,0.4118240162401797,0.0127619834413893,0.048677497658882,0.856542930112118,0.0324013516418952,0.0269732039383054,0.2706218704687891,0.1288459535238339,0.0152983287287616,0.0348413625307432,0.4879393859225321,0.0515743867351419,CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc21)C(C)C,1,2.998232232,CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc21)C(C)C
780,0.5740450223895082,0.9374230719844284,0.0535917179674973,0.029899857556594,0.3961786501186822,0.0845006201385797,0.135800591397305,0.0568882203378182,0.3468285359298806,0.446488264629392,9.134120781371808e-05,0.7971419496011858,0.7397265059465876,0.3637317202375653,0.189134810633119,0.8681144395838326,0.0386212379469393,0.572851210511178,0.0521470519566817,0.0,0.8558569266775506,0.0,0.0534348586901052,0.0372352698180753,0.0036267719411177,0.0,0.1650834050299214,0.4878636938598831,0.096132603248146,O=C(O)CN(CC(=O)O)CP(=O)(O)O,2,2.006568361,O=C(O)CN(CC(=O)O)CP(=O)(O)O
13268,0.5760723192395003,0.7117945497900644,0.0237217680476652,0.1184762116381208,0.3555193302593472,0.0355504021401366,0.1356450983369578,0.031127502283124,0.3490400777139222,0.4818317139118694,9.134120781371808e-05,1.0,0.78646372418495,0.3637459206501799,0.2102043813001032,0.8493934202683661,0.006048062309157,0.5152199771846969,0.0306100824338643,0.0308318529378149,0.8568543706407323,0.0063445084526332,0.0382890163648771,0.0205318973731757,0.0048356959214902,0.0121673029354414,0.1745016945935976,0.4876695793777416,0.2184617784407538,CNC(=O)O/N=C1/COCS1,0,3.556,CNC(=O)ON=C1COCS1
930,0.4422984910939895,0.7078140150284686,0.0184207921772006,0.3109210229717514,0.3133655797735309,0.0362157852837298,0.0059163842949521,0.0246165652660999,0.3490255823116599,0.4303945305571333,0.0292568759261472,1.0,0.5372881108321136,0.3619094431641842,0.1227423945211071,0.9728194626525368,0.0124829422817768,0.4127030213851833,0.0167130619062157,0.0,0.8565175481944539,0.0,0.0178229094365246,0.0233287394257254,,0.0,0.0348411848979478,0.4879406504237653,0.0,CCCCOC(=O)CO,2,1.458811228,CCCCOC(=O)CO
6684,0.5747297404997551,0.7439431427973273,0.032379896672539,0.2929173620735567,0.4917403413185539,0.0588637865676925,0.066027439426767,0.0224676066201522,0.3473077173432544,0.4563166573741226,0.0193148488112453,1.0,0.6780002368296101,0.3573878764881562,0.2809933328041906,0.9506044000531494,0.0119837555257806,0.3949212023983357,0.0293780643307411,0.0485116829857878,0.856467595885255,0.0486272586082098,0.0444874067706169,0.194686891501697,0.0915471090474885,0.0190455603844173,0.2040017875369578,0.4878804440626056,0.0565108195663129,CC(Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1)C(=O)O,2,2.2032450580000003,CC(Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1)C(=O)O
1607,0.5736609395014625,0.9356427799574476,0.0260258516597715,0.0270430505441278,0.4502499738678043,0.0328512176329117,0.6409655518380872,0.0484664041341047,0.3524254229998642,0.5305738406936211,0.0686389859456524,1.0,0.5687311548954886,0.3614512298909846,0.1139515196506414,0.4909026674500502,0.00873915549145,0.4877020807376311,0.023613081661608,0.0867105110487778,0.8539504853590278,0.0,0.039650861315369,,,0.0,0.1399243113501326,0.4882797866118573,0.1223563275704993,CCO[Si](CNCCCCCCN)(OCC)OCC,1,2.767149927,CCO[Si](CNCCCCCCN)(OCC)OCC
5353,0.5784285523621719,0.9386235061523248,0.0479938241057819,0.259926615642634,0.6519292178796953,0.0,0.0085328798244158,0.1104484766898189,0.3524658694710773,0.3844877782820513,0.3608318973244863,1.0,0.4962765333628771,0.3604429647602573,0.125097314376521,0.9659223817658872,0.0,0.5020827045037688,0.0435444765719006,0.3039782307780225,0.7244223029250796,0.093665236032797,0.0831114751716298,0.2391806268354294,0.073091657831357,0.0338493016785717,0.0178797903463946,0.5349428417192609,0.274459507747455,CCN(CC)c1nc(N(C=NC2CC(C)(C)NC(C)(C)C2)C2CC(C)(C)NC(C)(C)C2)nc(N(C=NC2CC(C)(C)NC(C)(C)C2)C2CC(C)(C)NC(C)(C)C2)n1,2,2.982430581,CCN(CC)c1nc(N(C=NC2CC(C)(C)NC(C)(C)C2)C2CC(C)(C)NC(C)(C)C2)nc(N(C=NC2CC(C)(C)NC(C)(C)C2)C2CC(C)(C)NC(C)(C)C2)n1
9248,0.5747175352101863,0.763970021473146,0.013111898493636,0.2944879749227775,0.4040962009031866,0.0126340903972739,0.0660690888300701,0.0102629168962169,0.3543526220126654,0.3967266133277849,0.0103079165089854,1.0,0.6934107302998657,0.3566284551505697,0.3156527256509397,0.9469427299099424,0.0,0.5281943302541287,0.011896338068641,0.0484729743787508,0.7168345648157767,0.0304915688152728,0.0243521840497924,0.1035684390217323,0.1071078164083419,0.0079827477815825,0.2040105735875244,0.4883121524680289,0.0904042967220669,Cc1ccc2c(Cl)cc(Cl)c(O)c2n1,2,2.53853946,Cc1ccc2c(Cl)cc(Cl)c(O)c2n1
12732,0.5732582770480084,0.7466362610447688,0.0311249232961855,0.2980311070692053,0.4740555260383813,0.0471633897729119,0.0660274111313554,0.0122564220680477,0.3472517128706783,0.4687329859098783,0.0103079165089854,1.0,0.6712237372935337,0.3572164514430442,0.2719869662575432,0.9498308256003116,0.011973108738249,0.44817218923033,0.0282394353549684,0.0219728006738215,0.8569475250553771,0.0261711219933694,0.0364432784198277,0.1817545626032915,0.1029547416117872,0.0112819549522427,0.2040017866944372,0.4878630737199029,0.0506678450342292,Cc1ccccc1OC(=O)c1cc(Cl)ccc1OC(N)=O,2,2.087379581,Cc1ccccc1OC(=O)c1cc(Cl)ccc1OC(N)=O
6259,0.4428008738624525,0.7509570388602861,0.0343395554147944,0.2748445471390774,0.5083486605302259,0.0708877768222617,0.0112654285780664,0.0238235298508143,0.3488774433042744,0.4308244312687136,0.0095658209163945,1.0,0.5635636535137458,0.3572113568487661,0.2930093550968221,0.9497935138506536,0.0350788806517873,0.4447330931455883,0.031156049639913,0.0,0.8571256881684655,0.0516896658851144,0.0374049065213535,0.2813051770067903,0.225011492989153,0.0185046945835322,0.0348708687862997,0.4878635049965363,0.0,O=C1Oc2ccccc2C(=O)C1CC1C(=O)Oc2ccccc2C1=O,1,3.128785567,O=C1Oc2ccccc2C(=O)C1CC1C(=O)Oc2ccccc2C1=O
7913,0.5884695984434865,0.7303637872437643,0.0399770383420099,0.3157893943175834,0.4701895206444771,0.0349714871712776,0.0089399519375913,0.0420944377547853,0.3472608733099049,0.5108598673591381,0.0394734512273189,1.0,0.6569038918130149,0.359125898785493,0.1717535267026612,0.9592988964937676,0.0048868076169572,0.4417325640129791,0.0362709003071065,0.0,0.995201567541902,0.0213732616280705,0.0511334969006359,0.0797808868215285,0.011975337097903,0.0079775468517719,0.0349620157901309,0.4852845024966602,0.2436284977807676,CCCN(CCC)CC(=O)N/N=C/c1ccc([N+](=O)[O-])o1,1,3.2960000000000003,CCCN(CCC)CC(=O)NN=Cc1ccc([N+](=O)[O-])o1
3854,0.5741980203939285,0.7446762417429793,0.0404837783804113,0.1179693341498102,0.5182647132228266,0.0614839660782777,0.1356642665302755,0.0943655163052831,0.3490719557222644,0.3672726458356194,0.118761828891284,1.0,0.6447959226157445,0.3607751074884162,0.1511732577982381,0.8490453111756754,0.0409647941665805,0.5177451061252666,0.0458181426339325,0.0286317194552897,0.8556576943728017,0.0439718113324198,0.0560538582640245,0.1035039379139988,0.2101600550229656,0.0415062550541217,0.2040017908177268,0.4879980819658404,0.0962176584838413,CCCC1CC(C(=O)NC(C(C)Cl)C2OC(SC)C(O)C(O)C2O)N(C)C1,2,2.210244235,CCCC1CC(C(=O)NC(C(C)Cl)C2OC(SC)C(O)C(O)C2O)N(C)C1
11506,0.4423311845996605,0.7459596308993977,0.0140659949721886,0.3352633119454246,0.3732162590393991,0.0353011962482369,0.01091524345846,0.0204712327811161,0.3490409703608412,0.4303697407395658,9.134120781371808e-05,1.0,0.5597969873106867,0.3572543807185437,0.2076249197266738,0.950015066609712,0.0,0.3765404731676335,0.0127619834413893,0.0,0.8565389464878089,0.0094099417609976,0.0182383986670962,0.0716843065406138,0.0345428495674741,0.0060459814369954,0.0348427067994643,0.4879348942240886,0.0,COC(=O)c1ccccc1OC,2,1.640784704,COC(=O)c1ccccc1OC
5835,0.574734036940338,0.9374198657675232,0.049842633464637,0.0312702630181389,0.423734627213212,0.0593343729800422,0.1357455896684073,0.0201562700663112,0.349368968068954,0.5313773214626998,0.0297143006437321,0.792399570790411,0.7412852811472037,0.3578642305752748,0.192073194095864,0.8696089602859821,0.007764696462892,0.5369639762216635,0.0487455325874175,0.1044189024327044,0.8541646956014112,0.0166750357136659,0.0485337201759438,0.0785568739208263,0.0575264994862477,0.0035123978125444,0.165084627675301,0.488071812306305,0.145975098073338,Cc1ncc(COP(=O)(O)O)c(CN)c1O,3,1.519696767,Cc1ncc(COP(=O)(O)O)c(CN)c1O
318,0.9956563975156378,0.7167067840523551,0.0356816247352481,0.1184586476320665,0.4649864962575833,0.0344440473825803,0.1356452986228717,0.0219259873412682,0.349028423385106,0.3844819554670066,0.0075075814696544,1.0,0.785735983565396,0.3574540295610355,0.2627912033469113,0.8493597064138289,0.0,0.4313995411955014,0.041461180654083,0.0265388823119662,0.9951926515097426,0.0228668157037336,0.0505354142876715,0.145029101760683,0.034429473411938,0.0096735702991928,0.1745016986539894,0.4132595488725928,0.2386287592886319,NNC(=O)CSc1cc(Oc2ccc(F)cc2)ncn1,1,2.8667465030000003,NNC(=O)CSc1cc(Oc2ccc(F)cc2)ncn1
4006,0.440174287063692,0.7423745745178882,0.00730814149132,0.3395224729636343,0.4061024372214106,0.023439002723562,0.0109158955385261,6.257541731269304e-05,0.6253477272943005,0.3970660050420983,9.134120781371808e-05,1.0,0.5152304521268286,0.3574242967896995,0.28487845355692,0.9507567517896888,0.0,0.4138141767338654,0.0066306280418814,0.0,0.8542395984944448,0.0345351297282807,0.0138604148172679,0.1526194937613612,0.0479013483916122,0.0143592059128643,0.0347639680296784,0.4881858677707013,0.0,c1ccc2c(c1)Oc1ccccc1O2,2,2.178915649,c1ccc2c(c1)Oc1ccccc1O2
8326,0.5747420270738648,0.7642367130093801,0.01821097013005,0.2905805760732474,0.3916900627152856,0.0109284999221816,0.0661212756352562,0.0051008047451051,0.3490295340272145,0.5044202447069959,9.134120781371808e-05,1.0,0.7844829475957368,0.3573823495746207,0.4387599015794903,0.9502856927298908,0.0057133850297982,0.4293173001545748,0.0165226917620013,0.0,0.8580277304641575,0.0462319785139351,0.0368836794630901,0.0406282829902864,0.1121733866326072,0.0117478117434255,0.2040193801758291,0.4877817807938011,0.0970566338929058,O=c1[nH]c2c(Cl)c(Cl)cc(Cl)c2o1,1,2.678440072,O=c1[nH]c2c(Cl)c(Cl)cc(Cl)c2o1
12120,0.5761228676068948,0.9363755483884656,0.025103426433619,0.1184652070525741,0.3864730455339341,0.0363222990127356,0.1356451228890713,0.0352632976894534,0.3524052746089723,0.4611413770147451,0.0287893285198262,1.0,0.7274672388375905,0.3611796339523151,0.1824999920628621,0.8493920435655903,0.0115982202152256,0.514982700888849,0.0318636518740683,0.0308318529378149,0.8547208528104129,0.0261477517557235,0.0382863156939529,0.0081642084934678,0.0048356959214902,0.0470799726716492,0.1745016954941149,0.4877247270048899,0.1849760135455455,CN=C(O)ON=C1SCOC1(C)C,0,5.009134196000001,CN=C(O)ON=C1SCOC1(C)C
210,0.5742474921084313,0.7430003998569514,0.0142283101407391,0.2862956251960335,0.5072508572554477,0.0243535917590549,0.0113822711846867,0.0682475545958618,0.3527068616479658,0.3098166894607946,0.0090066018551187,1.0,0.5347857245386803,0.3570351063295738,0.173719110681141,0.9490256564993048,0.0,0.4980641280771763,0.0129092509114419,0.1431585972764485,0.8532403693205419,0.0197704806794818,0.0271683734550915,0.2063160840896765,0.0345428495674741,0.0248453626272512,0.0347571945215795,0.4882128862742723,0.1124398683147078,OCCOCCN1CCN(C(c2ccccc2)c2ccccc2)CC1,2,2.607795738,OCCOCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
10493,0.5752019048270578,0.9389095557230956,0.0216552188285595,0.2465106726030745,0.5191529924790089,0.0362157852837298,0.0117367395641164,0.0412482078010772,0.3490254485823378,0.4519508549365801,0.075043288940179,1.0,0.5636751591316085,0.3566281919850827,0.1881154105637199,0.9470484099172776,0.0116075846498494,0.4103423151769639,0.0196476356387277,0.1051942287194022,0.8565234888130593,0.089486694762879,0.0332526118961965,0.2614862411280581,0.1022709992106836,0.0458534293096284,0.0348426372710716,0.4879364125998976,0.1108497157306163,CCC12CCCN3CCc4c(n(c5ccccc45)[C@](O)(C(=O)OC)C1)C32,2,2.47,CCC12CCCN3CCc4c(n(c5ccccc45)C(O)(C(=O)OC)C1)C32
4167,0.4422992819417064,0.7078321414637305,0.0140659949721886,0.3006150851488433,0.4900444262794623,0.0353011962482369,0.0089557225971451,0.0266416410887282,0.3491184156611685,0.3904297654962279,0.1429506324291177,1.0,0.4513580722327956,0.3591371986854966,0.1113519178109376,0.9592939946052332,0.0,0.4132108489617149,0.0127619834413893,0.0591931720508128,0.8565337171397843,0.0,0.0185344153777006,0.0382729157614603,,0.0,0.034841520045002,0.487938309965928,0.0,CCCCCCCCC=CCCCCCCCC(=O)OCCOC,3,1.532134907,CCCCCCCCC=CCCCCCCCC(=O)OCCOC
7354,0.5764957486559259,0.7668743227744144,0.0136067618123874,0.3180537163077222,0.4163817656250334,0.0,0.0098209695766784,0.009549401089319,0.3491054031920977,0.4142559342286731,0.0402155468199098,1.0,0.5718786155655258,0.3582224182860027,0.1996255723634331,0.955153801189968,0.0,0.4698718730641079,0.0123453242578258,0.0763579859839812,0.8556881352927311,0.0295822968370613,0.0200735673771151,0.0935018790811469,0.0737783374074686,0.0074038887300405,0.0348054039913102,0.4880198998031376,0.1775518078782093,CCc1c(C)nc2c(C)cccn2c1=O,2,2.392089709,CCc1c(C)nc2c(C)cccn2c1=O
13108,0.573616057032672,0.7399545226512465,0.0330449929729408,0.2632496589211716,0.4650350686629479,0.0482206709712987,0.0084334798163995,0.029184250913497,0.3488781718650443,0.3563818031471544,0.0769038226553214,1.0,0.5680677022056647,0.3597813898396098,0.1570856814032858,0.96228041631737,0.0060587090966886,0.5215982056702912,0.0299815017690055,0.1079578725763961,0.8559960085203409,0.0336647883553467,0.0300560517904081,0.1857378156140698,0.1299869373404936,0.0183259073033653,0.0348275560397032,0.4879710489016687,0.0619089731963236,C[C@@H]1CC([C@H](O)CC2CC(=O)NC(=O)C2)C(=O)[C@@H](C)C1,0,5.148,CC1CC(C)C(=O)C(C(O)CC2CC(=O)NC(=O)C2)C1
7156,0.5760723969544566,0.7126186248890946,0.0237217680476652,0.1177362778143219,0.3715213975302514,0.0355504021401366,0.1356452360163664,0.03061911245006,0.3490294820794847,0.4818415578881088,0.0183292040157764,1.0,0.7549846368958874,0.3637120939135926,0.1944632510516709,0.8493720375068475,0.006048062309157,0.5156275605225175,0.0306100824338643,0.0308318529378149,0.8568552771549949,0.0125062767852494,0.0383084280830059,0.0193631205988878,0.0140064392381388,0.0321489155183668,0.1745016956422068,0.4876695653767623,0.2004884022623353,CNC(=O)ON=C1COC(C)S1,0,4.200084064,CNC(=O)ON=C1COC(C)S1
10593,0.6057677696725061,0.7459958628280543,0.021481026940359,0.3351144561886024,0.4124298005817876,0.0235816948864559,0.0109175378166105,0.0325962518976691,0.34902528894701,0.4262654183969365,9.134120781371808e-05,1.0,0.6475142568860818,0.3572429748794329,0.1934751128207452,0.950042552472525,0.0059250464290919,0.4099538368325461,0.0194895925001346,0.0616637058756298,0.8565218929164775,0.0094099417609976,0.0317786728651755,0.0716843065406138,0.0345428495674741,0.0060459814369954,0.0348406380625831,0.4879502657013859,0.2486162994928567,COC(=O)c1ccccc1/N=N/N(C)C,0,4.203,COC(=O)c1ccccc1N=NN(C)C
2573,0.6057506490327025,0.7108914528136399,0.0161721332567944,0.3347214466724086,0.3852231721024978,0.0,0.0092871440935028,0.0233962321692701,0.3524658694710766,0.342077957272538,0.0205244918101572,1.0,0.5563755546459658,0.3586575213898956,0.1651123105008333,0.957225143069262,0.0,0.5230050467718158,0.0146728686625599,0.0843731242291121,0.7428661191853785,0.0063445084526332,0.0270336045336216,0.0361956852362891,,0.0054076901935295,0.0193470941027603,0.5239139354107913,0.391428775281417,CCN(CC)/N=N/c1cccnc1,1,2.929,CCN(CC)N=Nc1cccnc1
11760,0.5764002029333126,0.7438944802267626,0.0265286327916229,0.1184374301894059,0.4481357893077383,0.0235816948864559,0.1356454102709801,0.0293012609309039,0.3490250159840065,0.4668512535401348,0.0270061070720892,1.0,0.685926732227145,0.3573620321413314,0.2127636452628514,0.8493233568567761,0.006048062309157,0.4245568741159293,0.0331567320989206,0.0214165510182173,0.8565216046760458,0.0365147320579446,0.0390411666390599,0.1025187562220017,0.0543279092817142,0.0153025948741964,0.1745016973598297,0.4879499193717795,0.2139041244626127,CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1,2,2.04358821,CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1
11459,0.5741032058039777,0.7069572713987193,0.029830360854332,0.3218097745412231,0.2666720494210046,0.0244962839219488,0.0035939151559972,0.0246162454885751,0.3473373943172366,0.3914877127044405,9.134120781371808e-05,1.0,0.6715135213609091,0.3639897295072493,0.121006508453052,0.9830280930986414,0.0059863973747327,0.5835783539379016,0.0270648874840609,0.0286317194552897,0.8556440226804166,0.0,0.0231405160827973,0.0105399478433887,,0.0,0.0348064813773669,0.488011835720444,0.3203625623807615,NC(=O)NCCO,2,1.498579701,NC(=O)NCCO
8378,0.574204457824542,0.7133371109262437,0.0095251291593261,0.2700831316577921,0.4249563039930407,0.0,0.1358645170697777,0.0052306613833438,0.3491634265176125,0.3244127717149861,9.134120781371808e-05,1.0,0.5772964697071787,0.3574512330619399,0.253659233159094,0.8453300164720728,0.0,0.6091379276997887,0.0201684596181821,0.0497618667987381,0.5950181344661567,0.0126890169052664,0.0193151446763187,0.1181086557351238,0.017271424783737,0.0139625960406593,0.1745121571575059,0.5356360394940192,0.1579343281353899,S=C(Nc1ccccc1)Nc1ccccc1,1,3.659573951,S=C(Nc1ccccc1)Nc1ccccc1
3961,0.5745266599604182,0.7570708679536059,0.0106059106474791,0.3185732979905245,0.4855465588548417,0.0118621935246749,0.0110775476725927,0.0455924516948991,0.3491353712609868,0.3769352912310876,9.134120781371808e-05,1.0,0.5553176505788997,0.3572395271470136,0.1985679603586109,0.9500429732935006,0.0,0.4912572561542482,0.009622672006609,0.0880952918483943,0.8556566862676658,0.0187985435633577,0.0273380987828936,0.2183554178387316,0.0759316326244481,0.012091962873991,0.0348051593690312,0.4880206804656671,0.1826627680127599,CN(C)CCN1C(=O)c2ccccc2N(C)c2ccccc21,1,3.127967227,CN(C)CCN1C(=O)c2ccccc2N(C)c2ccccc21
410,0.5741569385386074,0.9390865375049786,0.0163463251449949,0.257641953675097,0.4750999648490666,0.0,0.0078669539073098,0.0396279005894195,0.3538147828292757,0.2594002147473093,0.1702450439649781,1.0,0.4514916853813205,0.3604088764093082,0.1029892390200645,0.9658387186306506,0.0,0.5335699618733403,0.0148309118011529,0.1497889819064861,0.7139572554771833,0.0409649689961264,0.0196650092071114,0.0524748569747312,0.0036267719411177,0.0148787558979597,0.0175082957955873,0.5355622091538159,0.1762653729791559,CC1(C)CC(N2C(C)(C)CC(N)CC2(C)C)CC(C)(C)N1,2,2.134720619,CC1(C)CC(N2C(C)(C)CC(N)CC2(C)C)CC(C)(C)N1
12410,0.996523536295921,0.936152180976805,0.0158118727607434,0.2754049537428216,0.4771891628573046,0.0443065588501541,0.0109799191293054,0.0221749384324661,0.352441179755549,0.4651516888034868,0.009205005846731,1.0,0.7234027488691979,0.3572495261430223,0.2741871602712961,0.9501034135725815,0.0116527067245972,0.3951848340574072,0.0143460067168333,0.0271096853185327,0.996617760987072,0.0526024979889337,0.0445497869872218,0.1504352161365193,0.0596824975372054,0.0212463502905193,0.060876331139097,0.4131884051621397,0.1912525948637027,COc1nn(-c2cccc(C(F)(F)F)c2)c2ncccc12,2,2.467235059,COc1nn(-c2cccc(C(F)(F)F)c2)c2ncccc12
4400,0.5746713293411185,0.7497589217211946,0.0301470733783329,0.2805759289661294,0.4839239229008293,0.0590255832975868,0.0087541171980921,0.0538324856966779,0.3488845018384245,0.4669862329749015,0.0771779040629968,1.0,0.6190154054289946,0.359176777076238,0.170910885784586,0.959393978176666,0.0180931687805785,0.4145999038725535,0.0273522386451392,0.053554882552668,0.8569390416167734,0.0266032666483767,0.04545827008859,0.1429938149767181,0.0873408171648306,0.0150990320813994,0.0348640669043537,0.4878631439797597,0.1276209301228385,CCOC(=O)C1=CN(C(=O)OCC)C2CCCC(C)N2C1=O,2,2.309722536,CCOC(=O)C1=CN(C(=O)OCC)C2CCCC(C)N2C1=O
5621,0.5765224725906475,0.9356560984389598,0.0275698252142758,0.2531344842371655,0.5263797759645815,0.0237243870493498,0.0084306234729621,0.0716844622582087,0.3489078955945568,0.357068020254794,0.0758871788764607,1.0,0.5788938210339377,0.3601079153285172,0.1657395159153069,0.964006275724754,0.0,0.5014776314044297,0.0250139185718647,0.2535570376842373,0.855844645788525,0.0464890411188655,0.047562765039246,0.1329658911637445,0.0074420313400719,0.059631587123758,0.0348150597703167,0.4879716202006088,0.2401104315687904,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1,1,3.29378183,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1
3624,0.442930273876744,0.7104835023912096,0.0171697777073972,0.3144734686912036,0.2761059578687784,0.0354438884111308,0.0058474957115535,0.012131138249959,0.3489039719427137,0.4165259618325094,0.0190403006249754,1.0,0.6128242769194289,0.3619772360606224,0.2343263895402953,0.9728490351070428,0.0118500928581839,0.4765733170290186,0.0155780248199565,0.0,0.8573302061658582,0.0103605389184842,0.0180101855982084,0.0365114503477506,0.0072535438822354,0.0090689721554932,0.0348666434282593,0.4879426197971043,0.0,O=C1CCC(=O)O1,2,1.7821228919999998,O=C1CCC(=O)O1
3538,0.4405421728651657,0.9368077343525624,0.0109622122369801,0.0272787142632184,0.3877338820605069,0.0328512176329117,0.6409655481984506,0.0305244111266983,0.3524658694710764,0.545738228095708,9.134120781371808e-05,1.0,0.6032112689264494,0.3574727167162105,0.2011301896388013,0.4909014242153388,0.00873915549145,0.4859541415673846,0.0099459420628221,0.1160015762619235,0.8539371875365951,0.0044862449501523,0.0262635465748692,0.0392661070671372,,0.0069812980203296,0.1399243101814241,0.4882608856720051,0.0,CO[Si](OC)(OC)c1ccccc1,2,2.276534085,CO[Si](OC)(OC)c1ccccc1
1168,0.5732550315110305,0.72682010261636,0.0170589283239969,0.2772773665391544,0.3350988542594258,0.0118621935246749,0.0072728294355216,0.006034055035829,0.3473299046221021,0.3376078718343475,0.0584224106444807,1.0,0.5036302024994144,0.3607120547991743,0.1020575045638543,0.9669251964337652,0.0,0.5531894783730951,0.0154774519135791,0.0258894014028364,0.8556410087713848,0.0,0.0112783142172308,0.0554854058182344,0.0145070877644708,0.0,0.0348051473221085,0.4880207564226037,0.1061466614734801,CCCC(CCC)C(N)=O,2,2.206643985,CCCC(CCC)C(N)=O
1191,0.5772113201053928,0.9580252961990786,0.0183139017003503,0.2386481263140966,0.5115391268089001,0.0238247070121791,0.0117947104911897,0.0160994997872484,0.3253916675877397,0.357213598280543,0.0951106864798923,1.0,0.5090860638525141,0.3564398361170032,0.1843312160000488,0.9460808215448252,0.0055595223406923,0.4464925307832557,0.0166160808893518,0.0480280167497522,0.857240609113255,0.1111337685709504,0.0193912826458254,0.2566222175558615,0.0825194830327841,0.0832246215499798,0.0348566668021562,0.4869005846906606,0.050762111251316,C#CC1(O)CCC2C3CCC4=Cc5oncc5CC4(C)C3CCC21C,3,1.528182736,C#CC1(O)CCC2C3CCC4=Cc5oncc5CC4(C)C3CCC21C
5610,0.5815809576845148,0.7407589279665274,0.0335042261327421,0.3213609807764366,0.4351901711913384,0.036534385483476,0.0109233828441027,0.0301751816804325,0.3473278264593046,0.4284079054728286,0.0199652727488814,1.0,0.6425190125896417,0.3572392166374865,0.1759987084112015,0.9500144387100914,0.0048868076169572,0.3798225362889013,0.030398160952569,0.134679952363953,0.995201169081764,0.011912857576339,0.0369287636944892,0.1153367875311612,0.0239506741958061,0.0052359735152472,0.0349603393435825,0.4852863675815438,0.1474016060246805,CCOc1ccc([N+](=O)[O-])cc1CNCCO,0,3.982739656,CCOc1ccc([N+](=O)[O-])cc1CNCCO
11292,0.4440147134084422,0.9400645824237446,0.0208238484530572,0.0330890510735901,0.3160124339756102,0.0415253166469615,0.1358536366339185,0.0219295967420514,0.3468725245825714,0.5081078903693428,0.0205244918101572,1.0,0.6458753648738864,0.3637467143512753,0.145590418621361,0.847603295611718,0.010321898159035,0.5688660722627028,0.0219033422531922,0.0,0.8558674117486968,0.0,0.0310766263556889,,,0.0,0.1745516266364343,0.4879433633483154,0.0,CCOS(=O)(=O)OCC,2,2.243565086,CCOS(=O)(=O)OCC
2883,0.5736065679368278,0.7108322268815594,0.0115204180605316,0.2905987016113507,0.3850635937131436,0.0118621935246749,0.0660244622654399,0.0119780625550147,0.3491455024754482,0.3365030508392267,0.0192231771562905,1.0,0.6212723208090218,0.3572735734038882,0.2104298595126597,0.9501846308116594,0.0,0.5501082403939497,0.0104523984842226,0.0824448410703935,0.8556416520110631,0.0063445084526332,0.0180746329398346,0.0826701868662633,0.0048356959214902,0.0069812980203296,0.2040017824352413,0.4880208476072371,0.0957359523593242,O=C(CCCl)NCc1ccccc1,2,1.7907797980000002,O=C(CCCl)NCc1ccccc1
7050,0.5746695581702126,0.7497560597567352,0.0264930026326728,0.280570919077221,0.475720587380865,0.0473060819358058,0.0087568248933711,0.0469656019401063,0.3488557776454667,0.4479528452448537,0.0866523837715777,1.0,0.6037230316772748,0.3591765036712069,0.1681278783661309,0.9593934471337652,0.0059250464290919,0.4146347664379346,0.0240369246241985,0.0816444174380297,0.8566636118094281,0.0266032666483767,0.0389344347887684,0.150120533710853,0.0873408171648306,0.0150990320813994,0.0348496809005877,0.4879013109171298,0.1333615127955273,CCOC(=O)C1=CN(C(=O)CC)C2CCCC(C)N2C1=O,2,1.995670606,CCOC(=O)C1=CN(C(=O)CC)C2CCCC(C)N2C1=O
6823,0.5747144758409413,0.7581311500998148,0.013111898493636,0.2705553128780579,0.3737337232376827,0.0126340903972739,0.1356101742030094,0.0102629168962169,0.3524439399782589,0.3527866151570235,0.0272855863352094,1.0,0.6775087786183766,0.3578717522930495,0.2221922633611363,0.8506520598473154,0.0,0.5358827543409809,0.0397694006932346,0.1017831082962497,0.7153126514501309,0.0166750357136659,0.023958727457362,0.0785568739208263,0.0575264994862477,0.0035123978125444,0.17450706615017,0.4883121712631263,0.1036366240681913,Cc1ncc(CS)c(CS)c1O,2,2.5643059480000003,Cc1ncc(CS)c(CS)c1O
9278,0.4429331955894453,0.7587418509781291,0.063671094043825,0.2554028270073423,0.6027130752556386,0.1552399769725259,0.0117441302100813,0.0935806703498389,0.3490937198967551,0.4566504104281049,0.0826379231133344,1.0,0.5819563113826403,0.356788096513952,0.2124120318429391,0.947740664759967,0.0663274565814889,0.3802177710735852,0.0577683590452757,0.0517788028056728,0.8567645914314547,0.1083664773503264,0.0841059041016029,0.3909561930029684,0.5793205232283335,0.0495235848326922,0.0348947456379528,0.4878924515845659,0.0,COc1cc(C2c3cc4c(cc3C(OC3OC5COC(C)OC5C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1O,2,2.518397369,COc1cc(C2c3cc4c(cc3C(OC3OC5COC(C)OC5C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1O
6266,0.4400423730823093,0.935192583590578,0.00365407074566,0.2659368207971448,0.2707471917108931,0.011719501361781,0.0070148567165881,0.0129117818656008,0.3524658694710765,0.2389591450003503,0.0484803835295788,1.0,0.4346989114008482,0.360884623511727,0.0815295998548638,0.967731182025399,0.0,0.4876254616862133,0.0033153140209407,0.0311036371654511,0.8535833860991605,0.0,0.0060265932932846,,,0.0,0.0347571369376844,0.488221368579384,0.0,CCC(C)(C)OC,2,1.738674311,CCC(C)(C)OC
6970,0.5815900934456735,0.7761691324283824,0.0270710029889744,0.3079381307042566,0.5011224331686425,0.012180793724421,0.0122142811245111,0.0354743037566859,0.3472567487058174,0.4694182684884654,0.0192231771562905,1.0,0.6166986214744314,0.3561452315002398,0.2186951391491018,0.9447177422817647,0.0048868076169572,0.4422381389903786,0.0245613404931664,0.0787340243099993,0.9952015784968272,0.0331651090618757,0.0383926283331827,0.2458455096303173,0.1206974001869901,0.0143237806861031,0.0349598564095224,0.485287164918166,0.1645195460453622,CN(C)CCCn1c2ccccc2c(=O)c2c([N+](=O)[O-])cccc21,1,3.785647629,CN(C)CCCn1c2ccccc2c(=O)c2c([N+](=O)[O-])cccc21
12312,0.4395851902800098,0.7042508437679621,0.016017735901344,0.280914487109711,0.3329006366812471,0.0252681807945478,0.0068236190918794,0.0232360061678245,0.3524254265872848,0.2610187254096535,0.0666872473541497,1.0,0.4668856631917988,0.3611587140090921,0.0918327985214246,0.9691257547643044,0.0,0.6903180777405415,0.0145327849715342,0.0289035036829259,0.7113706058589464,0.0,0.0114315770834526,0.0406282829902864,,0.0,0.0347445477115905,0.4882608702940167,0.0,CCCCCC(O)CCO,3,1.164993053,CCCCCC(O)CCO
2414,0.5798930028043288,0.5089223958488065,0.0164136265563451,0.3106432054379467,0.2904098105702824,0.0,0.0059132714581067,0.0134198519211401,0.3417796447179852,0.3076632620332698,0.0292568759261472,1.0,0.5808098562297673,0.3619000283755428,0.1046566989443607,0.9728433034785088,0.0,0.5906878375085887,0.0148919739228821,0.0,0.8585554506676955,0.0,0.0182675993956602,,,0.0,0.0348997529650893,0.4858984305840959,0.2966118843850052,CCCCNCN=O,1,2.9511282060000004,CCCCNCN=O
12369,0.4417026310559326,0.7651698970280018,0.0208238484530572,0.3116745848381025,0.6483585159183595,0.0471633897729119,0.0115633008054036,0.0261293429656483,0.348898766570429,0.4548484368695989,0.273539824566578,1.0,0.4398305312612502,0.3575386295733332,0.1443641105303141,0.9512807980667904,0.0,0.3805079403581417,0.0188933388408972,0.0487619570549006,0.8559153835370057,0.0166750357136659,0.0243544149461564,0.0,0.1449012362885317,0.0034008645583099,0.0348228439564139,0.4879714449554683,0.0,COC1=C(OC)C(=O)C(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)=C(C)C1=O,2,2.298441502,COC1=C(OC)C(=O)C(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)=C(C)C1=O
3833,0.5774557316280651,0.9361509761396783,0.0276371266256259,0.2659761120611062,0.4381565228149137,0.0356869005368541,0.0088448844394574,0.0415235648393402,0.3490889212611615,0.4017331933991052,0.047921164468303,1.0,0.6409518158732413,0.3591874404902911,0.1678789224635007,0.959484803406537,0.0061817249767537,0.4476118725788484,0.0250749806935938,0.0810600031700924,0.8572751197284624,0.0637626250631993,0.0395102127814666,0.0512924693710405,0.0345428495674741,0.0263629794126544,0.0348589413212043,0.4868990871747217,0.2330497371031499,CN1CC(O)N(c2cc(C(C)(C)C)on2)C1=O,1,2.679927321,CN1CC(O)N(c2cc(C(C)(C)C)on2)C1=O
165,0.9969785255014304,0.9365233774634928,0.0113541439854312,0.2748602751685491,0.4486577093291251,0.0651741149767461,0.0660272700909889,0.0101390340728975,0.3524263451148573,0.5017736246113789,0.0183186704856483,1.0,0.769060726519627,0.3571652586143889,0.3503760974982896,0.9497061812621452,0.0345160269501969,0.573873123978652,0.0103015391246565,0.0219728006738215,0.9970753844904864,0.0451574239461872,0.0533298835217024,0.0703616016236294,0.071686106072974,0.0141305353580117,0.2040017862383056,0.4130334295266059,0.1430343119502073,FC(F)(F)c1nc2c(C(F)(F)F)cc(Cl)cc2[nH]1,0,5.240155131,FC(F)(F)c1nc2c(C(F)(F)F)cc(Cl)cc2[nH]1
10265,0.4422707236545566,0.7122153580789402,0.0104119242265286,0.278577398926608,0.4607714474496603,0.0235816948864559,0.0109715942222579,0.0127756549743119,0.3472641595785942,0.3978529334490705,0.0678968903530616,1.0,0.4643473538548384,0.357249395235367,0.1547880611642745,0.9500567402278174,0.0,0.4106507210287967,0.0094466694204486,0.0,0.856518519175631,0.0063445084526332,0.0124775422848573,0.1469625734273392,0.0174582062349805,0.0069812980203296,0.0348393077617277,0.4879542532298276,0.0,C=C(C)CCC[C@H](C)CCOC(=O)Cc1ccccc1,3,1.739420433,C=C(C)CCCC(C)CCOC(=O)Cc1ccccc1
3418,0.4541871522931495,0.709716164443697,0.0281319899443773,0.2953231434095749,0.3944014223005524,0.0713481276473884,0.005631482680273,0.0248481260969741,0.3488668330550825,0.5820795707197635,0.0589715070170204,1.0,0.5816459194609575,0.3622389905930328,0.1536519905207896,0.9743320931975522,0.0122194544871628,0.4487879871523073,0.0255239668827786,0.0,0.8677808158018407,0.0,0.0374658782923709,,0.024323623532864,0.0,0.0356082470941187,0.4829806977316904,0.0,CC(C)OC(=O)OOC(=O)OC(C)C,2,1.98386225,CC(C)OC(=O)OOC(=O)OC(C)C
10783,0.575914120934178,0.751897147499555,0.0181119974662998,0.2981327012130223,0.468168702531785,0.0118621935246749,0.0660274280002167,0.0159852298733252,0.3491758262499589,0.3632620139514772,9.134120781371808e-05,1.0,0.6225663983301626,0.3569006415396654,0.2950729128527862,0.9482930383701108,0.0,0.5347534902415719,0.0164328945241644,0.1492084177992101,0.8556474286560601,0.0294249659922714,0.0252126198705493,0.2475445957458954,0.0885017711728458,0.0161477305191381,0.2040017861243537,0.4880210431795676,0.1261360794796543,O=C(c1ccc(Cl)cc1)c1ccccc1-c1ncc[nH]1,2,2.673220643,O=C(c1ccc(Cl)cc1)c1ccccc1-c1ncc[nH]1
9323,0.5748113354875948,0.736300225832984,0.0120905006037332,0.1174487429381216,0.4649950956924156,0.0,0.1360816897443343,0.0552667014656918,0.3488889764121374,0.3027675773847498,0.0750131484734134,1.0,0.6434430613723052,0.3635479080725008,0.191203288998749,0.8433083952281192,0.0,0.5022153823185393,0.0521973384098704,0.0572634389105794,0.713258477875129,0.0362110552496854,0.0527349974533554,0.0517420051227835,0.0551939979914296,0.0198691224917996,0.1745430780557254,0.53547129309652,0.2616224874297956,CC1NC(C)N(CCN2C(=S)SC(C)NC2C)C(=S)S1,3,1.669755603,CC1NC(C)N(CCN2C(=S)SC(C)NC2C)C(=S)S1
10755,0.4425847344212616,0.7122559080059696,0.0251786456580692,0.2981224072738036,0.4604096346432919,0.0480779788084048,0.0660273922695293,0.0239720485417469,0.3472624516150089,0.4057244268369822,0.0569382194592989,1.0,0.5876885615697265,0.3572443554202056,0.1960982200459537,0.949910111656848,0.0118500928581839,0.4102819306975965,0.0228444173057236,0.0219728006738215,0.856578528657515,0.0125062767852494,0.0294924613161756,0.1405715253023894,0.0132084190389447,0.0060459814369954,0.2040017862664506,0.4878636088131908,0.0,O=C(O)CCC(=O)OCCCCCc1ccc(Cl)cc1,2,2.422252729,O=C(O)CCC(=O)OCCCCCc1ccc(Cl)cc1
1782,0.5735983963455278,0.728423124250309,0.0207803004810071,0.1184367950097316,0.4795066948231256,0.0252681807945478,0.135645467343817,0.0294342660551293,0.3545116811536762,0.3374998542453488,0.0352709437817582,1.0,0.5718188247715499,0.357231566437104,0.1917854635729466,0.8493229890653914,0.0060587090966886,0.6109869219348671,0.0279413085253497,0.0214165510182173,0.7122167221544019,0.017900188080396,0.025119495782871,0.1608466630428612,0.01864013231114,0.0130272794573251,0.1745016990478957,0.4882607851698853,0.0568918332436837,Oc1ccc(C(O)CCNCCCSc2ccccc2)cc1,2,2.688767447,Oc1ccc(C(O)CCNCCCSc2ccccc2)cc1
4000,0.5747325910415919,0.7301799531531113,0.0154041053860923,0.2694823251719249,0.372525189782298,0.0,0.1358647144013174,0.0101436068930475,0.3473541510208041,0.326464851708573,0.0292568759261472,1.0,0.5924837651085177,0.3581443961289494,0.2011663458740111,0.8452630597256606,0.0,0.5287353115683632,0.0255024155456977,0.0763579859839812,0.7151714820921109,0.0094099417609976,0.0180601108111011,0.0921160064967461,0.0239506741958061,0.0046831970833925,0.1745121554110278,0.5354174695720094,0.1942761740531251,CCCc1cc(C(N)=S)ccn1,2,2.135363982,CCCc1cc(C(N)=S)ccn1
1121,0.574061913421551,0.7552052347475213,0.0197589025911043,0.2835682947377833,0.4197031600305446,0.0354438884111308,0.0111460157093978,0.0364239828910341,0.3489242325067531,0.3964860572556996,0.0090982735100735,1.0,0.6283819013031304,0.357066215315841,0.2574914923803476,0.9491195514329216,0.0,0.5100076197460344,0.0179271205617715,0.0,0.8558713591277479,0.076750655846625,0.0255050125602434,0.142939062654546,0.071686106072974,0.0338112921114372,0.0348178873573401,0.4879716171930635,0.0917229360509564,O=C1c2ccccc2C(=O)N1CC1CO1,2,1.635819434,O=C1c2ccccc2C(=O)N1CC1CO1
4054,0.4415386883326615,0.7602811237460386,0.0548110611849007,0.3226089587327575,0.4656569357125401,0.0876667359083184,0.0114080848285404,0.0368814441244113,0.3491205907019495,0.4358012123805198,9.134120781371808e-05,1.0,0.6005041485362023,0.3569885206681964,0.2668178426859269,0.9486212080146162,0.0399816612899081,0.537400077254597,0.0497297103141107,0.024338748829441,0.8556481841129453,0.0349435923730366,0.0409495446313564,0.1684673094103766,0.1812130773484417,0.0090689721554932,0.0348197111821488,0.4879946780683328,0.0,O=C(c1cc(O)c(O)c(O)c1)c1ccc(O)c(O)c1O,2,2.290567238,O=C(c1cc(O)c(O)c(O)c1)c1ccc(O)c(O)c1O
5460,0.5741618479204924,0.7299567436601453,0.0231041786258635,0.3189627624511402,0.4329089484372274,0.0118621935246749,0.0109232337004853,0.0374512858528376,0.3491235848126428,0.3646704393892067,0.0205244918101572,1.0,0.5570614639488555,0.3572407294533414,0.1498773555545342,0.9500444415943812,0.0,0.5416228543152579,0.0209622672006608,0.1064831211393895,0.855646727157269,0.0115556796277628,0.0253562966904996,0.1067676887429409,0.0190096627068851,0.0060459814369954,0.0348051438047836,0.488020722485883,0.2155315840928,CCN(CC)CCNC(=O)c1ccc(N)cc1,2,2.106861317,CCN(CC)CCNC(=O)c1ccc(N)cc1
4798,0.5735991132551954,0.7058326074674958,0.004762564579663,0.2925693923923183,0.2680811909648863,0.0,0.005664839164637,0.0122777884369233,0.3524415397288256,0.2065633889433186,0.0587881637071108,1.0,0.4250085579077355,0.3621311010226951,0.0732748901427963,0.9742195823105744,0.0,0.6457504058487309,0.0043210430847147,0.0528631719455289,0.5711682609581703,0.0,0.006245394785309,,0.0072535438822354,0.0,0.0174594016271181,0.5356920417645182,0.1679399429169571,CC(C)NC(C)C,1,2.513788777,CC(C)NC(C)C
4588,0.4429770766663503,0.9462772945267136,0.0390942021813575,0.0222112721072366,0.4706599554317208,0.1009344393116513,0.1391584662798766,0.0547870883605793,0.3513147762275408,0.4958951990039351,9.134120781371808e-05,0.5052558763323216,0.7139957427097068,0.3673224275471184,0.1710192040940513,0.8415229681471207,0.021797411079459,0.5227428844535802,0.0551283202528689,0.267517741347604,0.855340184587304,0.0,0.0839258958158809,,,0.0,0.1745771664371478,0.487979790443327,0.0,COP(=O)(OC)SC(P(=O)(OC)OC)=P(OC)(OC)OC,0,4.007069154,COP(=O)(OC)SC(P(=O)(OC)OC)=P(OC)(OC)OC
12297,0.5735996557988032,0.9384665860521852,0.0120707060709831,0.2567312068530998,0.5424424774485271,0.023439002723562,0.0117241467036901,0.0261437745513396,0.6192026532077524,0.3450429142683245,0.0539597144001994,1.0,0.5007259796259682,0.3569119440133294,0.2058304701341646,0.9484064341832302,0.0057442031551818,0.5138711814304824,0.0109516711265961,0.024338748829441,0.854457024459033,0.0306339967058758,0.0207123378309032,0.2752098889083094,0.0236269767560209,0.0411863006844774,0.0347836580335707,0.4882006980780982,0.0425539258985116,c1ccc(C2(c3ccccc3)COC(c3ccccc3)(C3CCCCN3)OC2)cc1,1,3.124432489,c1ccc(C2(c3ccccc3)COC(c3ccccc3)(C3CCCCN3)OC2)cc1
6050,0.6024012880334075,0.7596901375081602,0.0214493556879589,0.319659935305327,0.4759115168155778,0.0243535917590549,0.0124211401263674,0.0124118755421647,0.3526833867255777,0.3849977299539195,9.134120781371808e-05,1.0,0.5871412920980055,0.3559517728075226,0.2549372739333052,0.9437219381703223,0.0,0.3783481717078025,0.0194608573840268,0.0235634225427433,0.8535901499177004,0.0350150244819709,0.0259418151850506,0.2213687708741568,0.0835286088292904,0.0166264489517376,0.0347607483955933,0.4881987140621592,0.1227568891751576,COc1ccccc1N=Nc1c(O)ccc2ccccc12,3,1.5694112059999998,COc1ccccc1N=Nc1c(O)ccc2ccccc12
1261,0.5911430197231813,0.70516248527474,0.0165878184445456,0.3177573470622188,0.2985561108916494,0.011719501361781,0.0037201604298821,0.0317155991228299,0.3418457903449174,0.2909381547600301,9.134120781371808e-05,1.0,0.6819447711684015,0.3638839282556667,0.1489821364790857,0.9825440050593895,0.0,0.4981858315756314,0.0150500170614751,0.0,0.8586058084149297,0.0063445084526332,0.0256904453485331,,,0.0099345612458998,0.034900719762725,0.4858763498699922,0.3142783494195856,O=NN1CCOCC1,1,2.614657919,O=NN1CCOCC1
2260,0.5760717467818417,0.7388027783056093,0.194247708782834,0.2728562502745263,0.7107211445705025,0.155752309565972,0.0082370399844763,0.1891859352937103,0.3488720802514838,0.4156123678656556,0.3121586509063097,1.0,0.6131026180457393,0.3606545374026058,0.1374800633924374,0.9667097591842738,0.1494545022138205,0.5494505769903273,0.1762396508683391,0.0567212543406513,0.8574347261344073,0.0,0.1785388639731406,0.0,0.593700753857775,0.0,0.0349163367284046,0.4879708537695096,0.2348257493536489,CCC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O,1,3.985208171,CCC(C)CCCCC(=O)NC(CCN)C(=O)NC(C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(C(C)O)NC(=O)C(CCN)NC(=O)C(CCN)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCN)NC1=O)C(C)O
1591,0.4415794480749433,0.7620927683481588,0.0135157069617371,0.2288536862888383,0.4508708650263794,0.0237243870493498,0.209179545765026,0.011754967018168,0.3489242699404106,0.3846522060419849,0.0088237253238037,1.0,0.5664728110288098,0.3570653446133602,0.3215234674709631,0.9487705379907136,0.0058740282821991,0.5318341794583782,0.0122627107990158,0.0682445590492527,0.8558248614808337,0.0641754270657732,0.0178501253813683,0.2215172979480942,0.1718845792917041,0.0310184495957356,0.5908965429548421,0.4879716171930581,0.0,O=C1c2cccc(Br)c2C(=O)C1c1ccccc1,2,2.606610731,O=C1c2cccc(Br)c2C(=O)C1c1ccccc1
3515,0.4413986239462224,0.7070405598544294,0.0067578534808685,0.2842303261766404,0.2919750110318114,0.0118621935246749,0.0072096952622943,0.0059087712177403,0.3473065618579105,0.2867781574869261,0.0496900265284907,1.0,0.4455320945244301,0.3607557400624359,0.103669916082806,0.9671144292887272,0.0,0.5190653214490928,0.0061313553995079,0.0280895348853616,0.855636502990778,0.0,0.0055951547654291,0.0365114503477506,0.0048356959214902,0.0,0.0348050418040193,0.4880212091986279,0.0,CC(=O)CCC(C)C,2,1.475557103,CC(=O)CCC(C)C
12065,0.44227101741131,0.7298530409003589,0.0104119242265286,0.3501543036083849,0.3564702122510518,0.0235816948864559,0.0109076714302615,0.0060968568336358,0.3417814958038855,0.4221137458948859,9.134120781371808e-05,1.0,0.5369683939207525,0.3572673767483557,0.2400777004022875,0.950118413151514,0.0,0.4421888791632543,0.0094466694204486,0.0,0.8565527678880178,0.0051802694592421,0.0122272866920608,0.0716843065406138,0.0145070877644708,0.0069812980203296,0.0348392886650564,0.4879543826247369,0.0,C=COC(=O)c1ccccc1,2,1.65472767,C=COC(=O)c1ccccc1
4906,0.4434052299289697,0.9409821591826678,0.0215245749124091,0.0322163168521862,0.3398833024598953,0.0320905086442613,0.1359165564973548,0.013174307200049,0.3458203073303485,0.4489304842010335,0.0073150520623366,1.0,0.6874383840280387,0.3574733681423436,0.2613429637272798,0.8461938622027635,0.0100431069485116,0.5658827997330335,0.0225391066970779,0.0,0.8550244332152674,0.0044862449501523,0.023862098277945,0.0392661070671372,,0.0069812980203296,0.1745516875345197,0.487963610352595,0.0,O=S(=O)(O)c1ccccc1,2,1.887392219,O=S(=O)(O)c1ccccc1
3893,0.5815815604848733,0.9398559504420892,0.0390110651438072,0.0316619021077254,0.4745582089057724,0.0447268176567775,0.135931414801624,0.019872765431404,0.3455509149074899,0.4439635472771531,9.134120781371808e-05,1.0,0.7289440401476317,0.3574120308869129,0.259253319768043,0.846127602863321,0.0148357820103616,0.4152121452765125,0.0384044826781127,0.0265388823119662,0.995201599534296,0.0182573660289723,0.0498513482607088,0.1447274820811939,0.0380193254137702,0.0122172715355769,0.1745508682182272,0.4852851178673649,0.1195444680022839,CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1,1,3.187964659,CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1
8077,0.5815749830902066,0.7308085715695197,0.0170787228567469,0.298397523930058,0.3725370403976996,0.012180793724421,0.0660278132423847,0.0050394769050991,0.3468504999114164,0.4212832698181447,9.134120781371808e-05,1.0,0.7263009491932053,0.357064769800061,0.2926121341199918,0.9491196835496004,0.0048868076169572,0.5243917107562379,0.0154954113611465,0.0750927949957633,0.9952008030229887,0.0084593446035109,0.0237012166472574,0.0912074114891395,0.0190096627068851,0.0060459814369954,0.2040017832250125,0.4852884677059076,0.1049085949488257,C=C(Cl)c1ccc([N+](=O)[O-])cc1,2,2.412600135,C=C(Cl)c1ccc([N+](=O)[O-])cc1
5511,0.4411050864886874,0.937863122045865,0.0109622122369801,0.021242652458863,0.423894194268219,0.0335766908642588,0.1429066743244423,0.014436951364793,0.3513579962937238,0.4687642551042545,9.134120781371808e-05,0.8711142594964152,0.8529071077525665,0.3574549057267381,0.3232064466095192,0.826988611755913,0.006668792743928,0.4501365281049042,0.0249959591242973,0.1403982839662757,0.8541118287753143,0.0181055276248427,0.0496419364582756,0.0730229006955013,0.0479013483916122,0.0045344860777466,0.204019396001831,0.4882527552056226,0.0,COP(=S)(OC)Oc1cc(Cl)c(Cl)cc1Cl,2,2.468229841,COP(=S)(OC)Oc1cc(Cl)c(Cl)cc1Cl
2750,0.4403913051715409,0.7050801985104279,0.0189710801876521,0.2879595984476609,0.4291573620389641,0.047792594482617,0.0060052183544546,0.0504511050539652,0.3524240694548575,0.2982685720754204,0.086927398736442,1.0,0.4885905687262978,0.3619092663265598,0.1016448924517817,0.9728171499876558,0.0060587090966886,0.4942589983069537,0.0172123345485892,0.0289035036829259,0.8536588437530471,0.0,0.0252564020024464,0.0594934516674635,0.011514283189158,0.0,0.034778934883933,0.4881885293831238,0.0,CCCCOCC(C)OCC(C)OCC(C)O,2,2.130269074,CCCCOCC(C)OCC(C)OCC(C)O
2671,0.5771414391688456,0.7703602163436444,0.0188364773649517,0.286422839790617,0.4016211312591853,0.0,0.0661690212558414,6.257541731269304e-05,0.3251945671558652,0.3975136776714214,9.134120781371808e-05,1.0,0.5372881108321136,0.3570326170523798,0.5602152381708299,0.9485869324209388,0.0,0.5144906049188367,0.017090210305131,0.0,0.7233355829727233,0.0176286969877837,0.0348288675218345,0.0676609755660857,0.1323839235092896,0.0034008645583099,0.2040281784792376,0.5348319085302954,0.1542791556080368,N#Cc1c(Cl)c(Cl)c(Cl)c(C#N)c1Cl,3,1.720504866,N#Cc1c(Cl)c(Cl)c(Cl)c(C#N)c1Cl
5101,0.4428648587871271,0.9586449672664112,0.0423484233654664,0.2373412519435044,0.5634824860854079,0.0835218672195356,0.0109156941747335,0.0474968669247624,0.3471410189572573,0.4091163656375331,0.1158183852685057,1.0,0.528293229113214,0.357518686650009,0.1752737065299969,0.9513114938918652,0.0465162688152582,0.4192881153665176,0.0384224421256801,0.1316471404967074,0.857092140851622,0.0954500520275513,0.0423046197557726,0.3063645989382548,0.1642204689453427,0.0713418290386719,0.0348750783658818,0.487863512951873,0.0,CCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,2,2.373443504,CCC(=O)OC1(C(=O)COC(C)=O)CCC2C3CC(C)C4=CC(=O)C=CC4(C)C3C(O)CC21C
2548,0.4422942209319058,0.7357382725737529,0.0153724341336922,0.2610630654326855,0.4038681382791499,0.0353011962482369,0.008293769146896,0.0251164715895361,0.3417705964250851,0.3951645733280317,0.0472707405306669,1.0,0.5247478317668406,0.3596989018258229,0.1617352170807203,0.9620172909155352,0.0,0.4151220018792503,0.0139473069808372,0.0,0.8565364580933875,0.0685121538013477,0.0189823833175469,0.0999686606194795,0.0737783374074686,0.0612931211177469,0.034841293286558,0.4879397196142291,0.0,C=CCOC(=O)C1CC2OC2CC1C,1,2.605,C=CCOC(=O)C1CC2OC2CC1C
6128,0.5734054549893666,0.7404150972780165,0.0206021496862566,0.2967416232279989,0.4365210683971459,0.0,0.0660677773091581,6.257541731269304e-05,0.3543467875995696,0.3335354818347764,0.0095658209163945,1.0,0.6148411707230262,0.3570190475526116,0.264340218572355,0.9488546701846232,0.0,0.6053515915719865,0.0186921930281424,0.0,0.594256852988393,0.0323859843376568,0.0233637484878675,0.2044557124427562,0.0654057872166478,0.0104719470304945,0.2040105755960653,0.5357253993197084,0.1292245579567786,Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,2,2.369864958,Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl
2107,0.9956561160640464,0.7595287383870298,0.019671806647004,0.2939144117417223,0.3878943423397607,0.0474417833025055,0.3192039448075769,0.0246030582385119,0.3524410022436657,0.5074542759356095,9.134120781371808e-05,1.0,0.8257514430038793,0.3269200123185217,0.2868204817842685,0.5149272720858494,0.0128397032745074,0.3814214764093057,0.0178480989924749,0.0238984372665632,0.9951932466906872,0.0160413042753415,0.0360029021312003,0.0554854058182344,0.0575264994862477,0.0045344860777466,0.2040017836763852,0.4132596233903436,0.0,COc1c(Cl)ccc(B(O)O)c1F,2,1.870975428,COc1c(Cl)ccc(B(O)O)c1F
9534,0.5765183548118678,0.7676528729183897,0.025127179872919,0.2799195593471461,0.4838967500517576,0.0118621935246749,0.0095458749564558,0.0216284872176407,0.3489020747167277,0.4466239825467173,0.0760700554077758,1.0,0.5876865259399363,0.3584701857049993,0.1921019986820659,0.9563959862717196,0.0,0.4698172034325105,0.0227977227420484,0.0784508231273047,0.8558594212652502,0.0339864345865935,0.0328973382654682,0.1899963100291039,0.0827443628877408,0.0078247811925409,0.0348151461529426,0.487970498032985,0.1796916658285542,Cc1cccc2ncc(C(=O)NC3CCCCCC3)c(=O)n12,1,3.078274071,Cc1cccc2ncc(C(=O)NC3CCCCCC3)c(=O)n12
10387,0.5758181695048845,0.75393568619238,0.1103743146143035,0.262475483782088,0.7152229474564202,0.1431182191686981,0.0092795150065263,0.229316854470891,0.3488810150064334,0.415872334596522,0.3287795383545295,1.0,0.5727332032914096,0.3591009225599679,0.1358231793987536,0.9591136196259978,0.154644662925534,0.4992959133270989,0.1001418796357823,0.2158229705647044,0.857459466788066,0.0,0.145948678363544,0.3930575449005064,0.0,0.0,0.0349102356143034,0.4879708525537646,0.1674571356514322,C/C=C/CC(C)C(O)C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C,2,2.909872123,CC=CCC(C)C(O)C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C
7698,0.5759213127908096,0.7543943541179254,0.0125022268849343,0.2691357070208597,0.3617688768985178,0.0,0.1358648029554842,0.0101390340728975,0.3490572135124059,0.3762105537565227,0.0103079165089854,1.0,0.6298631160117154,0.3571257163141316,0.2541048579461193,0.8452854786603489,0.0,0.5793473275312224,0.022869560532318,0.0,0.6147933238687461,0.0413273724860053,0.0192859408265403,0.0676609755660857,0.0512502846513989,0.0208942010621677,0.1745121572539868,0.5352410078534563,0.2295708636275277,Cc1cccc2[nH]c(=S)[nH]c12,1,2.683981509,Cc1cccc2[nH]c(=S)[nH]c12
1617,0.9956565193349836,0.7468071550059551,0.0311447178289356,0.2868995209015586,0.5107513189849157,0.0589975896593401,0.0118227122174482,0.0245964402109797,0.3472530852390628,0.4021381870733669,0.0379892600421372,1.0,0.638105674972378,0.3566137121816159,0.2167444189842532,0.9469467944107198,0.0226220690886023,0.4108586651912836,0.0282573948025358,0.024338748829441,0.995354973991824,0.0180689553384347,0.042660345033674,0.2371652225274121,0.0887901075809749,0.0122172715355769,0.0608287915414984,0.4132594692365386,0.0477597163836484,CC(C(=O)OCCCCO[N+](=O)[O-])c1ccc(-c2ccccc2)c(F)c1,1,3.025196515,CC(C(=O)OCCCCO[N+](=O)[O-])c1ccc(-c2ccccc2)c(F)c1
1560,0.5753682494431709,0.7730327871171231,0.0125576515766345,0.3084446718393361,0.5404813936767575,0.0118621935246749,0.0117644114819573,0.0668693330382964,0.3491765680748908,0.3852752097416163,0.0190403006249754,1.0,0.5397775568095582,0.3566320888299589,0.1928668545122631,0.9470650704489876,0.0,0.450309488268741,0.011393473536754,0.2752007511609753,0.8556574532115145,0.0812075326376843,0.0355335032199991,0.25585848797262,0.0708240599630295,0.0504457615455085,0.0348051846100771,0.4880205658315384,0.1853980417174886,Cn1c2c(c3ccccc31)CCN(CCCN1CCN(c3ccccc3)CC1)C2=O,2,2.791897843,Cn1c2c(c3ccccc31)CCN(CCCN1CCN(c3ccccc3)CC1)C2=O
319,0.574715579563519,0.7430493466389111,0.005103030542964,0.2829418237152329,0.4033831547034507,0.0,0.0117567372840917,0.0051008047451051,0.3526124393279938,0.3398862024118486,0.038731355634728,1.0,0.4591856450690206,0.3565177188707542,0.1928401200423676,0.94660452671716,0.0,0.5237047600381819,0.0046299455828738,0.050673107861276,0.7152354622156832,0.0222733964948232,0.0067823653986142,0.1578134444249896,0.0426752498792811,0.0099191705986397,0.0175680302407446,0.5354240820628597,0.0911895962577536,CCC(C)c1ccc2ncccc2c1,2,2.25920493,CCC(C)c1ccc2ncccc2c1
4699,0.574147993179486,0.7570323919836497,0.0116946099487321,0.2844125131741677,0.4545144721485684,0.0235816948864559,0.0660245830926143,0.0257812468716243,0.348990777939938,0.3672143304296812,0.0402155468199098,1.0,0.5792850205469687,0.357193729215748,0.1700699532870398,0.9497989529044272,0.0,0.3826527816190348,0.0106104416228156,0.0308318529378149,0.8556655634238691,0.01366484520812,0.0251260647529193,0.1284154898796387,0.0517037519942984,0.0052359735152472,0.2040017847898208,0.4880099981628711,0.0694372291288533,Cc1cccc(OCCC(C)C)c1N(C)C(=O)CCl,2,1.934496921,Cc1cccc(OCCC(C)C)c1N(C)C(=O)CCl
5282,0.5736075277517505,0.7158335132098138,0.0115204180605316,0.2791864540429084,0.4547637491676803,0.0118621935246749,0.0112791798438092,0.0121416615456344,0.349148286542719,0.3398740621636609,0.0760700554077758,1.0,0.491265019700595,0.3570083394643795,0.1671470666606193,0.9488810221169371,0.0,0.550266848179086,0.0104523984842226,0.0545211208581261,0.8556420670714666,0.0126890169052664,0.0125574868743729,0.1737695485678851,0.0287632497431238,0.0291956522927966,0.0348051424071593,0.4880207971114038,0.066312726708036,C/C(=C/c1ccccc1)CC(=O)NC1CCCCC1,2,1.933,CC(=Cc1ccccc1)CC(=O)NC1CCCCC1
10923,0.5741372078323048,0.7305548630595186,0.0116946099487321,0.3146532924992693,0.4726524318638821,0.0235816948864559,0.0113023091044004,0.0319776727717098,0.3490437749481294,0.4184091593425086,0.0192231771562905,1.0,0.5305253445695955,0.3570708375165438,0.1943733771387751,0.9491624235521078,0.0,0.4097971324476713,0.0106104416228156,0.0572634389105794,0.856521867486832,0.0157544502136308,0.0190121733605325,0.1662849174123841,0.0252452654658065,0.0130272794573251,0.0348406563684825,0.4879502973639714,0.0632430167367575,COC(=O)c1cccc(CCN(C)Cc2ccccc2)c1,2,2.607257363,COC(=O)c1cccc(CCN(C)Cc2ccccc2)c1
76,0.443428462303292,0.757835997761652,0.0379936261604544,0.3132431416006396,0.531546261863896,0.0826072781840428,0.0112273522042666,0.0241997010826053,0.3488606202825733,0.5304144595658641,0.0379892600421372,1.0,0.5658528640753323,0.3572467648167599,0.2549968335886161,0.9500473211750888,0.0351331138751039,0.4551997545537495,0.0344713636608537,0.0561790697707233,0.857821324133387,0.0482251384287775,0.0436834638146435,0.2566241990673807,0.1152447320607843,0.0230315681961525,0.0348966109726157,0.487819600104635,0.0,O=C(CCc1ccccc1)OC1=C(OC(=O)CCc2ccccc2)C(=O)OC1=O,3,1.595913781,O=C(CCc1ccccc1)OC1=C(OC(=O)CCc2ccccc2)C(=O)OC1=O
6421,0.5744610254832072,0.747823117120935,0.0701399473465428,0.2529734320212807,0.5774226594917456,0.0845791484179224,0.066077941124708,0.1004726972933356,0.3488749881713234,0.3960722671981834,0.0897018990525597,1.0,0.7037324234546009,0.3572429225555736,0.2065472788845677,0.9500360768447634,0.0830923598906759,0.5128936230999961,0.0636375065102996,0.0286317194552897,0.8563545862783513,0.0434384006373184,0.0869545689803572,0.3245234650541535,0.278745900278061,0.0502666693286047,0.2040106105584067,0.4879708560123376,0.1692961000843073,CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(CO)NC(=O)CC(c2ccccc2)NC(=O)C(CO)NC1=O,0,5.0587645210000005,CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(CO)NC(=O)CC(c2ccccc2)NC(=O)C(CO)NC1=O
9767,0.5741378872182767,0.9379509649261496,0.0116946099487321,0.2538983133525387,0.4488810246824722,0.0235816948864559,0.0110211462976194,0.030898091307775,0.3490203932739831,0.3907938167022119,0.056653548584293,1.0,0.5324531021928368,0.3572041250407118,0.1655854402364043,0.9498309333749994,0.0055595223406923,0.4203682379803156,0.0106104416228156,0.084810789226013,0.8566101644983747,0.0425954556652277,0.0194432458489488,0.1080402148318746,0.016606469981961,0.0478409977553749,0.0348393291262682,0.487954227317679,0.0731071463101578,CCC(=O)OC1(c2ccccc2)CCN(C)C1C,1,2.990170324,CCC(=O)OC1(c2ccccc2)CCN(C)C1C
1793,0.6057692712781793,0.7301976332055122,0.0281280310378273,0.346477129849805,0.3994206491509429,0.0118621935246749,0.0109159661654554,0.0253462621261222,0.3473235126443041,0.3713186680755344,9.134120781371808e-05,1.0,0.6394177607496917,0.3572436735411805,0.1935738794898251,0.9500536268029997,0.0058633814946676,0.5183621713523145,0.0255203749932651,0.0860024547050709,0.8556450628458462,0.0094099417609976,0.031135528180293,0.0832281087273516,0.0239506741958061,0.0060459814369954,0.0348051680729638,0.488020614950796,0.3422912161024994,CN(C)N=Nc1cccc(C(N)=O)c1,1,3.551409332,CN(C)N=Nc1cccc(C(N)=O)c1
5429,0.6032125197243541,0.7316256551670692,0.0152140778716918,0.3488703587812895,0.4140949486354803,0.0120258360026808,0.0108879500580567,0.0049761633531811,0.3548186811425009,0.4043466629915185,9.134120781371808e-05,1.0,0.5900977026984663,0.3574496114638188,0.2543103262163663,0.951089447973444,0.0,0.281343466395264,0.0138036314002981,0.0754513665946514,0.9951950773609664,0.0115247779118753,0.0197436998846593,0.092464460109048,0.0048356959214902,0.0139625960406593,0.0347623372260089,0.487670222894999,0.1735753747714632,[O-][N+](=Nc1ccccc1)c1ccccc1,2,2.504766737,[O-][N+](=Nc1ccccc1)c1ccccc1
12236,0.6089665381269056,0.7644865545281666,0.0478037965913814,0.3098336437046905,0.5726030561177572,0.0,0.0119641984652972,0.0539383844398475,0.3490498837099963,0.4358106818915449,0.0591645062370716,1.0,0.5985029160507078,0.3565302554254538,0.2145551325807299,0.9465553059178896,0.0,0.4994486841319433,0.0433720658752536,0.1340304714548231,0.8556901200139544,0.0689067684585209,0.0680495972130228,0.3693784858099418,0.1566775071948538,0.0248337279285518,0.0348054777445383,0.4880194917423917,0.3245894033258405,CCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)nc2nc(N(CC)CC)[nH]n12,1,3.207347076,CCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)nc2nc(N(CC)CC)[nH]n12
9679,0.1244924984199173,0.934971331914945,0.0,0.2461988965109403,0.3327782176933869,0.0,0.1355731349367233,0.0048612694010388,0.3524240990195489,0.2158938205345365,0.0851181093821635,1.0,0.4187638514298641,0.3607350495335624,0.1008479508955738,0.8507291244908538,0.0,0.6976434638102551,0.0139365313122968,0.0207670701090875,0.5706989530617531,0.0,0.0055659359972366,,,0.0,0.1744982638392564,0.7913594568510132,0.0,CCCCCCC(C)(C)S,3,1.4607109740000002,CCCCCCC(C)(C)S
5356,0.4399825184392396,0.5053384601487213,0.011662938696332,0.3224170228153629,0.2363822512865371,0.0243535917590549,0.0074221036427081,0.0185822838497767,0.3417796831515977,0.3281470234746029,9.134120781371808e-05,1.0,0.5372881108321136,0.3604081591720243,0.1227423945211071,0.965383742788292,0.0,0.3764091168112811,0.0105817065067078,0.0,0.8533587453102826,0.0,0.0119094021417303,,,0.0,0.0347571518973033,0.4882128707066194,0.0,C=COCCO,2,1.352828727,C=COCCO
698,0.5737804341375006,0.727705267578472,0.0685920148854886,0.2849320654228547,0.4586438817183438,0.0979851356877953,0.0060158084828511,0.070295355392402,0.346828094620206,0.4281964911045584,0.0368708219195856,1.0,0.6808408768916653,0.3618911542510384,0.177823934439241,0.9724417737902016,0.0484407041172873,0.5800567493500577,0.0622330777105295,0.0572634389105794,0.8561875583372542,0.0,0.0585231644580032,0.0982390949093542,0.0537673613095293,0.0,0.0348925864600352,0.487863691266563,0.1256033620786237,O=C(O)CC(NCCNC(CC(=O)O)C(=O)O)C(=O)O,2,1.986746472,O=C(O)CC(NCCNC(CC(=O)O)C(=O)O)C(=O)O
5502,0.5732548287358445,0.7070266854018596,0.0170589283239969,0.3808105146080502,0.238286411496581,0.0118621935246749,0.0086829614605942,0.006034055035829,0.3473468038228253,0.3561921106975431,0.0103079165089854,1.0,0.6131277573541919,0.3592560852088295,0.146355983686129,0.9598172472034572,0.0058633814946676,0.5593162547673576,0.0154774519135791,0.0,0.8556408896445932,0.0,0.011122744655331,0.0182557251738753,,0.0,0.0348051373216361,0.4880207895213893,0.1744708456785771,CC=CC(N)=O,2,1.478173744,CC=CC(N)=O
5727,0.5752868673804594,0.778026196166822,0.0216552188285595,0.1184402843994557,0.5337950982906497,0.0362157852837298,0.2091796189867645,0.0417565976341413,0.3490918358457671,0.4300775486288252,0.0356778185165163,1.0,0.6480650135312723,0.3564730438079778,0.2239603047566976,0.8493219365006405,0.0,0.4143292386216259,0.0287351161078285,0.1788591836936518,0.856526748312271,0.0650037425298912,0.044871028442417,0.2386806321558071,0.2049470813818973,0.0308897701119517,0.590896544445306,0.4879417288936801,0.0903736985182063,CCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(Br)c(O)c(CN(C)C)c12,2,2.201782992,CCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(Br)c(O)c(CN(C)C)c12
4667,0.4400422568351423,0.5188487976634932,0.00365407074566,0.4214119543822044,0.2013510263114029,0.011719501361781,0.0080712369433372,0.0072497633910528,0.352435728630558,0.3121650397236314,0.0103079165089854,1.0,0.4827784193909291,0.359821893744612,0.1098317937321033,0.9625463696802312,0.0,0.3690327356842955,0.0033153140209407,0.0,0.8533474156467603,0.0,0.0060370289604964,,,0.0,0.0347571271275825,0.4882213337189178,0.0,CC=COC,2,1.418486837,CC=COC
3473,0.5735975034056608,0.5111352619379916,0.004762564579663,0.3058232991676757,0.3490461679268912,0.0,0.0064524202903163,0.0132945681030514,0.3524254231748892,0.2000852948896574,0.0773713700616424,1.0,0.4093104798609871,0.3615738360477685,0.0808611969670794,0.9712551265073908,0.0,0.6576838311970985,0.0043210430847147,0.0,0.5697723978159122,0.0,0.0065844406930745,,,0.0,0.0174590149726691,0.5356920252175631,0.112672608815017,CCCCCNCCCCC,1,2.765367719,CCCCCNCCCCC
1018,0.442697737447733,0.7500854654865728,0.0281319899443773,0.3221218675061729,0.4636040290728932,0.0706023924964739,0.0111445015532462,0.0532207067601438,0.3488873103488572,0.4368859859594632,9.134120781371808e-05,1.0,0.56965309501569,0.357062834568118,0.1880352241823701,0.9490914882755946,0.0118500928581839,0.4167667020243055,0.0255239668827786,0.0622072743309023,0.8568975197595763,0.0084593446035109,0.0373055153635405,0.1389262223236447,0.0575264994862477,0.0060459814369954,0.034865220419995,0.4878635220445959,0.0,COCCOC(=O)c1ccccc1C(=O)OCCOC,2,1.807245894,COCCOC(=O)c1ccccc1C(=O)OCCOC
2142,0.3447364443040046,0.9356491633831032,0.0,0.0230716491944378,0.4807464660491559,0.0,0.135827745326169,0.0187495234158608,0.3524254269887921,0.3555326916435523,0.0966803785356799,1.0,0.4910962296941629,0.3572711364130752,0.1540765654534603,0.8656367915062214,0.0072086322140487,0.6232618807705415,0.0,0.1000559324693394,0.5933638977029687,0.0161929921688284,0.0196565705124504,0.1395186033938635,0.0239506741958061,0.0052359735152472,0.2040105826799834,0.7857670037985145,0.0,CCCC[P+](CCCC)(CCCC)Cc1ccc(Cl)cc1Cl,1,3.308702271,CCCC[P+](CCCC)(CCCC)Cc1ccc(Cl)cc1Cl
11351,0.5744145562131238,0.7094131482774716,0.0253647142659197,0.2699698423543632,0.2680811909648863,0.0,0.1359036582025308,0.010398747349375,0.3468741627618046,0.3283205435876876,9.134120781371808e-05,1.0,0.7356892293078038,0.3668836912819052,0.2438656672487235,0.8452486060913319,0.0,0.6613480437414907,0.0460659830103625,0.0,0.5902917998273082,0.0,0.0285317637176614,,0.0072535438822354,0.0,0.1745210426360678,0.5356449852760983,0.4675824519165146,NC(=S)NC(N)=S,0,4.432061292,NC(=S)NC(N)=S
8945,0.9965128289799472,0.9576754252808058,0.0,0.2429055904534527,0.3377224023581975,0.0543117624806218,0.0660649293390871,0.0171820120098084,0.3524367042192005,0.5102973482644642,0.0250805475543726,1.0,0.6975044420971118,0.3626483613211392,0.3634842050956424,0.9759151709463246,0.0168095336714076,0.6692468591727079,0.0,0.0,0.9963261490209772,0.0,0.0389190346141061,,,0.0,0.2040105719468241,0.4131182385280174,0.0,FC(Cl)C(F)(F)C(F)(F)Cl,3,1.432299973,FC(Cl)C(F)(F)C(F)(F)Cl
5597,0.6089438892301053,0.9410157356577096,0.0501395514558878,0.031908996730854,0.4926842239142488,0.0208265225705754,0.1359449790357659,0.0294206287953953,0.3457856320839587,0.4232777249914624,0.0169724083022326,1.0,0.8296879772985462,0.3572325393342557,0.2939988292721645,0.845027982802132,0.0099489743934044,0.546104415351858,0.0586447800865645,0.099187735923531,0.8550219744485748,0.0293537520469699,0.0700719411285924,0.1431534884027262,0.0841173820100242,0.0251058909758214,0.2040017921441381,0.4879903314395426,0.3204678829751164,NS(=O)(=O)c1cc(-c2nnn[nH]2)c(NCc2cccs2)cc1Cl,2,2.163506983,NS(=O)(=O)c1cc(-c2nnn[nH]2)c(NCc2cccs2)cc1Cl
1679,0.5770175729534912,0.9366132164212956,0.029485935984481,0.2632039954220968,0.4000986629398743,0.0238309007783555,0.0082631116382876,0.0191203837516245,0.3253922503551232,0.4817975800585232,0.038731355634728,1.0,0.6493562355770981,0.360110095848871,0.1795809852633806,0.9645602201899658,0.01142290383536,0.5039984741187005,0.0267523930963883,0.0308318529378149,0.8568399303991661,0.0280060152582044,0.0308188321671891,0.0366198515476065,0.0048356959214902,0.0374608751073373,0.0348466782777771,0.4876758359503383,0.2488137635039955,CNC(=O)ON=C1CCCC1(C)C#N,0,4.035256253,CNC(=O)ON=C1CCCC1(C)C#N
2420,0.4430167682296904,0.9587640853349424,0.0467032205704784,0.2338673049923636,0.596859528033626,0.0844364562550285,0.0109781023200444,0.0405062480765455,0.3468420113150866,0.409564545520336,0.1848335774126655,1.0,0.5026962056172601,0.3576573933931846,0.156695795671905,0.9520038468542656,0.0231499808134788,0.4125249850753913,0.0423735205905066,0.0495786693231476,0.8567735883658502,0.0846553590727347,0.0410653945033282,0.2993880545777285,0.1046837804879966,0.0416335677978375,0.0348823569769157,0.48786357762063,0.0,CC1(C)[C@@H](OC(=O)CCC(=O)O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C,2,2.367292771,CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC(=O)CCC(=O)O)C(C)(C)C5CCC43C)C2C1
12700,0.5743315757715879,0.7457512790557479,0.0177398602505987,0.3115796675308021,0.5328464374136573,0.0235816948864559,0.0114770361379596,0.0507460803363831,0.3491376554615589,0.3554402427558883,0.0292568759261472,1.0,0.5515183747662571,0.3568956021911388,0.1914391159944278,0.948365395808309,0.0,0.3821113318937744,0.0160952569098974,0.1961290655611793,0.8556573637111735,0.0459499049643091,0.034122730153058,0.2653034172054748,0.0431878877343735,0.0289664506554546,0.0348069182120899,0.4880099084510143,0.1406819383402353,CCOc1ccccc1N1CCN(CC=Cc2ccc3c(c2)CCC(=O)N3)CC1,2,2.893778401,CCOc1ccccc1N1CCN(CC=Cc2ccc3c(c2)CCC(=O)N3)CC1
3935,0.5741374639568015,0.9379812001867373,0.0012826857222035,0.2455907321867226,0.4630787567969778,0.0,0.0116064717660296,0.0248638098914518,0.354511511857881,0.2956768811112722,0.0840603439311749,1.0,0.4344956770874638,0.3567465741481183,0.1594069289409692,0.9476041577904945,0.0,0.535588946884271,0.001163772202367,0.0501208538930757,0.7120552480685417,0.0548624779768068,0.0071883690873417,0.2452570764521492,0.0628104440521866,0.0354681610608245,0.0175114108091401,0.5355624741018378,0.0712145791111748,Cc1ccc2c(c1)C13CCCCC1C(C2)N(C)CC3,2,2.568380304,Cc1ccc2c(c1)C13CCCCC1C(C2)N(C)CC3
1993,0.5737017799324222,0.7456220197951599,0.0224826302975118,0.2939030188762941,0.4242467590780302,0.047020697610018,0.0109120909606684,0.0277209027751383,0.3490127461218772,0.4637682741799548,0.0093728216963434,1.0,0.6149819288321685,0.3572603642986927,0.181208102793616,0.9500640088172542,0.0122914522203351,0.4627411585589137,0.0203983405470447,0.0930391272687172,0.8566550090487393,0.0094099417609976,0.031074885165781,0.0822734927151941,0.0456588129002588,0.0060459814369954,0.0348456200231845,0.4879199282004075,0.0722860287588973,CNC(=O)Oc1ccccc1C(OC)OC,1,3.148533249,CNC(=O)Oc1ccccc1C(OC)OC
704,0.5740618338357641,0.7551740654257495,0.0228072606346127,0.3205035220981887,0.4050210646256237,0.0363584774466237,0.0111438684303569,0.0354156867345339,0.3489242325067525,0.3960460034354435,9.134120781371808e-05,1.0,0.6360034061251406,0.3570662153158417,0.2439643156634239,0.949119551432916,0.0,0.5339070671288728,0.02069287548715,0.0,0.8558487238531273,0.0549442366136861,0.0248590094242467,0.1234832770510849,0.0615483608011545,0.022339848892235,0.0348171541195159,0.487971617193064,0.097775818978282,O=C1c2ccccc2C(=O)N1CCO,2,1.841965497,O=C1c2ccccc2C(=O)N1CCO
3702,0.4422707202961693,0.7069594929156343,0.0104119242265286,0.3009054621118323,0.3649795391234136,0.0235816948864559,0.006818808283448,0.0127756549743119,0.34733604903543,0.3914139131501403,0.0773713700616424,1.0,0.4669148854654289,0.3611737924914727,0.1070075998095087,0.9692487528588648,0.0,0.4099101924040658,0.0094466694204486,0.0302896683678868,0.8565171282098278,0.0,0.01205934931436,0.0198632646034139,,0.0,0.0348392853508925,0.4879543483155032,0.0,CCCCCCCCOC(C)=O,2,1.759083357,CCCCCCCCOC(C)=O
205,0.4422704600321605,0.7123504013829467,0.0104119242265286,0.3162257462069814,0.4448984757876766,0.0235816948864559,0.0111811733467851,0.0127756549743119,0.3491624709378087,0.3979893587691184,0.0190403006249754,1.0,0.4925330247672419,0.3572493972030772,0.2177811497644537,0.9500566915254106,0.0,0.4110952951402814,0.0094466694204486,0.0280895348853616,0.8565185312878709,0.0126890169052664,0.0125195301906388,0.1474795933343615,0.011975337097903,0.0139625960406593,0.0348392987705601,0.4879542835832583,0.0,O=C(Cc1ccccc1)OCCc1ccccc1,3,1.380713958,O=C(Cc1ccccc1)OCCc1ccccc1
11199,0.4399221146213092,0.7163239585515094,0.00365407074566,0.2979711910544455,0.4143839778446943,0.011719501361781,0.0660676918882509,6.257541731269304e-05,0.354495344412173,0.3525102304019137,9.134120781371808e-05,1.0,0.593374546384059,0.3574474765805408,0.3170054731741993,0.9508031392120108,0.0,0.4117107692132142,0.0033153140209407,0.0439456013476431,0.8539572453071509,0.0250125535704988,0.0185391580262648,0.15713009242275,0.0252452654658065,0.012091962873991,0.2040105740911024,0.4882403413972955,0.0,Clc1ccc(Oc2cccc(Cl)c2)cc1,2,1.834513348,Clc1ccc(Oc2cccc(Cl)c2)cc1
12178,0.5738325360911489,0.7457982467535522,0.0303489776123834,0.2883195664769467,0.4547636180712328,0.0471633897729119,0.0110304658253008,0.02669328003581,0.3488291549241125,0.466162713239972,0.0292568759261472,1.0,0.6275514677538658,0.3571659583275335,0.18002384359119,0.9496619878008148,0.0120961246183141,0.4243707622821038,0.0275354250103266,0.055712786337184,0.8568931908559079,0.011912857576339,0.0371521526159683,0.1038035872465003,0.0768358757046633,0.0052359735152472,0.0348587021699752,0.4878603113461063,0.1269425208940373,CNC(=O)Oc1ccc(NC(=O)OC)c(C(C)C)c1,0,3.99400251,CNC(=O)Oc1ccc(NC(=O)OC)c(C(C)C)c1
3422,0.4405125485517551,0.9359783206409682,0.0517072784496921,0.2541944791676276,0.4304806094043475,0.0875240437454245,0.0072984685510412,0.0844656334493927,0.352425367962342,0.322956707515706,9.134120781371808e-05,1.0,0.5510755780543273,0.3607793547630175,0.1177650240861604,0.9671958677533308,0.0500970581685151,0.4955567272068893,0.0469136689355435,0.0,0.8532410093626033,0.0,0.0408797493764604,,,0.0,0.0347942182234435,0.4881989509830094,0.0,OCC(CO)(CO)COCC(CO)(CO)CO,2,1.965819904,OCC(CO)(CO)COCC(CO)(CO)CO
9577,0.5788509599913578,0.9414211889947016,0.1273184346483501,0.0320192726506629,0.6410034206576828,0.1147173788776184,0.135958489928437,0.1445918138400362,0.3449566427629496,0.4597641697073377,0.0145387629168595,1.0,0.7371167125229505,0.3568426020070022,0.2103404441081952,0.8461013239669098,0.0298045866342459,0.5102250309327638,0.1215351735780606,0.2259524504955268,0.8553531045453846,0.0467260642932366,0.1533339019359368,0.3802456897671222,0.1604168837273496,0.015338868204671,0.1745611058079206,0.4878236837962117,0.2872113996708805,CNc1nc(Nc2ccc(C=Cc3ccc(Nc4nc(NC)nc(N(CCO)CCO)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)nc(N(CCO)CCO)n1,3,1.899151985,CNc1nc(Nc2ccc(C=Cc3ccc(Nc4nc(NC)nc(N(CCO)CCO)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)nc(N(CCO)CCO)n1
5675,0.5740620375205701,0.9378649980173904,0.0184524634296007,0.0145621889209173,0.4741238310282479,0.0349166173374361,0.1437325059976513,0.0352989285416144,0.3489242325067527,0.3973503074620633,0.0397479994135888,0.9060814331379476,0.709564084939443,0.3570662153158412,0.227158336742232,0.8231205286596334,0.0054260711863822,0.5210818705607372,0.0408792945528995,0.0269568595487852,0.8558705531959493,0.0549442366136861,0.0456444050535651,0.1208068021130748,0.0557983532057155,0.022339848892235,0.174916108346838,0.4879716171930633,0.0660093439906932,CCP(=S)(OC(C)C)SCN1C(=O)c2ccccc2C1=O,0,4.535812938,CCP(=S)(OC(C)C)SCN1C(=O)c2ccccc2C1=O
4892,0.5747298679858355,0.7439477848174798,0.028025099467527,0.2928821317446461,0.5060843884344524,0.0579491975321996,0.0660274863844502,0.0239842926097164,0.3491078224141446,0.4558751736213901,0.0295314241124171,1.0,0.6557252225876965,0.3573878764875208,0.2537410537808846,0.95060439976674,0.0119837555257806,0.3946277666588504,0.0254269858659147,0.0485116829857878,0.856822836551342,0.0486272586082098,0.0454493532430702,0.2061090771228038,0.0915471090474885,0.0190455603844173,0.2040017882950954,0.4878804944093453,0.0519914492419189,CCOC(=O)C(C)Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1,2,2.186086172,CCOC(=O)C(C)Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1
4799,0.9958091586157544,0.7503439802198233,0.0410459431105128,0.3333907500578701,0.4959071856822877,0.0580831824388725,0.0107558265983129,0.0281678186731118,0.3472539134930246,0.430857721891039,0.0103079165089854,1.0,0.7548966639469619,0.3574335823798657,0.2631633573211276,0.9509934991284584,0.0234596230001695,0.5397254401182323,0.0372407104757457,0.078529501029868,0.9953486710054464,0.0246523367723394,0.0556433241210856,0.1470554650704306,0.1030960564029878,0.0099191705986397,0.0608378162848368,0.4132079116402035,0.2094507814784087,CC(=NNC(=O)Nc1cc(F)cc(F)c1)c1ncccc1C(=O)O,2,2.005599052,CC(=NNC(=O)Nc1cc(F)cc(F)c1)c1ncccc1C(=O)O
7748,0.5762227942198141,0.9409868446148912,0.1005166373047764,0.032613050622522,0.5371274079008916,0.1158615817556966,0.1359099680636201,0.0832101992323312,0.3453981592882741,0.489889623052138,0.0179218625024238,1.0,0.8250948655018776,0.3607738026122004,0.2553852127513726,0.8451070100356933,0.064706853606965,0.4316390637437869,0.1043515741455791,0.0235364677219564,0.8569494049630362,0.1066138441930701,0.1113949096431664,0.0889763193122639,0.1343313618777575,0.0982120475730818,0.1745542024457077,0.487704000621464,0.2443368240745009,NC(=O)OC[C@@H]1[C@H](NC(=O)/C(=N\OCC(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O,3,1.668767853,NC(=O)OCC1C(NC(=O)C(=NOCC(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O
2760,0.5769663548518118,0.9378621479603334,0.020380450919456,0.0212429274310139,0.4120229695373577,0.0335766908642588,0.1429065966868706,0.014436951364793,0.3253594667781689,0.4685362242541993,9.134120781371808e-05,0.8775907451637391,0.7730200350777889,0.3572313699680366,0.2560941265179775,0.8269886121415319,0.006668792743928,0.4477050246205102,0.0335410642768628,0.1138594016543095,0.8541110591017098,0.0103605389184842,0.0378976431068113,0.0851659693582735,0.0048356959214902,0.0060459814369954,0.1748346611801914,0.4882526517425198,0.0722437832196174,COP(=S)(OC)Oc1ccc(C#N)cc1,2,2.600676591,COP(=S)(OC)Oc1ccc(C#N)cc1
9080,0.5732443533888063,0.7033420263260498,0.0103010748431283,0.2859552440328254,0.204328640270571,0.0,0.0065560437295916,0.006678571760182,0.3521601520351288,0.2014258354194973,0.0205244918101572,1.0,0.4370840302300963,0.3612903392728429,0.0652144391419954,0.9698758063153238,0.0,0.731420987994378,0.0093460965140712,0.0,0.4304573832576749,0.0,0.0055307126113978,0.0129087470659252,,0.0,0.0174246430185301,0.5357766971341422,0.2082107903580994,CC(C)CN,1,2.510040579,CC(C)CN
10064,0.5743314200050931,0.7457463360926297,0.0177398602505987,0.3115796782627733,0.5266773545623538,0.0235816948864559,0.0114738383456574,0.0512544701694471,0.3491382155213341,0.355346739712253,0.0190403006249754,1.0,0.5582807943767655,0.3568956034516164,0.1967120081680366,0.9483654023288892,0.0,0.3778276852429977,0.0160952569098974,0.1961290655611793,0.8556571417971203,0.0459499049643091,0.0338657489468402,0.2564300847578704,0.0431878877343735,0.0289664506554546,0.0348070744513731,0.4880090394646064,0.1456142934694042,COc1ccccc1N1CCN(CC=Cc2ccc3c(c2)CCC(=O)N3)CC1,2,2.877933146,COc1ccccc1N1CCN(CC=Cc2ccc3c(c2)CCC(=O)N3)CC1
10828,0.4402925474566028,0.5121850546890868,0.0109622122369801,0.29088161374019,0.3794758796189357,0.035158504085343,0.0660640877127969,0.0520233792997407,0.3524254231376642,0.2939361644414055,9.134120781371808e-05,1.0,0.6198180754496208,0.3639824735755488,0.1538133431498393,0.982421577678922,0.0,0.4947501004660283,0.0099459420628221,0.0514471734594843,0.8535645631245479,0.0,0.0310017889196159,,,0.0,0.2040105711589986,0.4881885721938012,0.0,ClCCOCCOCCOCCCl,1,3.108563145,ClCCOCCOCCOCCCl
13180,0.4394213505600992,0.5188487976634932,0.008008867950672,0.3432660989604986,0.2013510263114029,0.0126340903972739,0.0086623293817822,0.0119034857091006,0.352435728630558,0.2627423398758419,0.0103079165089854,1.0,0.4827784193909291,0.3592874804027636,0.1098317937321033,0.9600088567877316,0.0,0.6621594519106102,0.0072663924857671,0.0,0.7110142200762113,0.0,0.0055860703502872,,,0.0,0.0347352918185629,0.4883123225022486,0.0,C/C=C/CO,2,1.959,CC=CCO
8644,0.4428180556205181,0.9378751922635228,0.0177200657178487,0.030740254511891,0.4920183410404229,0.0448711045117825,0.1357305607607764,6.257541731269304e-05,0.3517503315481314,0.668874139793586,9.134120781371808e-05,0.8222975929978117,0.592309915074801,0.3574632357548724,0.2635810277340303,0.8698203984902567,0.007764696462892,0.4710064076776742,0.0196009410750525,0.0,0.8552602146785816,0.0190335253578997,0.0341596820107685,0.1533106937070545,0.0108803158233531,0.020943894060989,0.1650821925731818,0.4881069022168404,0.0,O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1,3,1.76735623,O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1
10917,0.5746126487934806,0.742651080386622,0.0128031037827352,0.252803459691554,0.4307542887811194,0.0118621935246749,0.0090797955125214,0.031468963161121,0.3490549390661258,0.386365036586409,0.0563790003980231,1.0,0.5251285824281018,0.3601614570758729,0.1373822379386832,0.9643293464113086,0.0,0.5107513280163751,0.0116161706865896,0.0880952918483943,0.8556554233536198,0.0936081140622547,0.0190999621954318,0.1701835735760641,0.1063581234407139,0.1202969931170429,0.0348052220544138,0.4880204720851473,0.1565275244417749,CN(C)C(=O)NC1CC2CC1C1CCCC21,2,1.80293393,CN(C)C(=O)NC1CC2CC1C1CCCC21
6623,0.5741875310375819,0.7611281726030872,0.0526376214889447,0.1172489151654535,0.506803398131284,0.0608547613685726,0.1356452029016758,0.0506727336129619,0.3472148253014214,0.4414609221249558,0.0360680536554318,1.0,0.710947701165855,0.3572313381610158,0.2353118775488605,0.8493890168710275,0.03497992647577,0.5283053561591313,0.0568452434403117,0.0251673370741379,0.8560085914664096,0.0996270356597781,0.0559264657042952,0.1521560643645781,0.1824098360802597,0.0830896448158969,0.1745017002038046,0.4878993109105271,0.1511728998179811,CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccc(O)cc3)C2SC1,3,1.5603789469999998,CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccc(O)cc3)C2SC1
3061,0.9961872896885632,0.7531007460892153,0.0,0.3311315066721122,0.3566592993364288,0.032587057488373,0.0111078686649138,6.257541731269304e-05,0.3527663120192598,0.4614004745313451,9.134120781371808e-05,1.0,0.5756459485876599,0.3571068479163578,0.2818945079966662,0.9493593366065172,0.0118192299300899,0.618157965413518,0.0,0.024338748829441,0.9959985389706174,0.0051802694592421,0.0170262915165152,0.0759714242132235,0.0345428495674741,0.0069812980203296,0.0608585031432653,0.4131632483165236,0.0,FC(F)=C(F)c1ccccc1,2,1.80105229,FC(F)=C(F)c1ccccc1
6238,0.4422717697192049,0.7342887802102518,0.0104119242265286,0.2589781496991277,0.4007134943411644,0.0235816948864559,0.0082233932417513,0.0122672651412479,0.3472888706005947,0.3917091010467579,0.0783880138405032,1.0,0.4653488765389402,0.3599032645148597,0.1188102230335739,0.9630114951878976,0.0,0.4119364137808959,0.0094466694204486,0.0302896683678868,0.8565464451531339,0.01366484520812,0.0122145684146265,0.0938997315900081,0.0624063800223332,0.0148095695149779,0.0348393079054712,0.4879543311133487,0.0,CC(=O)OC1CC(C)CCC1C(C)C,3,1.501386356,CC(=O)OC1CC(C)CCC1C(C)C
4129,0.5749437308613825,0.7428195158624394,0.0165561471921455,0.2926363758356152,0.4831997313869468,0.0243535917590549,0.0124183805587834,0.0173570384158986,0.3544049131808574,0.3842909416404731,0.0193148488112453,1.0,0.5388931963262856,0.3559655986811987,0.238484998809429,0.9437692651023054,0.0060587090966886,0.392491274476809,0.0150212819453673,0.0,0.8537190191930586,0.0293940642763839,0.0193000712425708,0.2312711654257931,0.0681847567205208,0.0182632529725724,0.0347573301790277,0.4882125650003337,0.057263589000016,CC(Oc1ccc2ccccc2c1)/C(O)=N/c1ccccc1,3,1.464371595,CC(Oc1ccc2ccccc2c1)C(O)=Nc1ccccc1
7296,0.5750703495188902,0.9356484697474584,0.0465448643084779,0.2537527994980339,0.5743863510218565,0.0707450846593678,0.0101273646750721,0.0533165020716878,0.3488886148917116,0.4343254232349518,0.0576803150518898,1.0,0.604562877699918,0.3583415319213751,0.2096462867034266,0.9555351766689154,0.0231499808134788,0.4154350398743939,0.0422298450099674,0.1626581119111963,0.8571667781691804,0.0155408083777263,0.0578404127212516,0.2873341253100331,0.0460663745115515,0.0162230705805885,0.0348767224319889,0.4878635336072282,0.1014751099037132,CCCCCCC(COC(=O)c1cccnc1)(COC(=O)c1cccnc1)COC(=O)c1cccnc1,3,1.828720891,CCCCCCC(COC(=O)c1cccnc1)(COC(=O)c1cccnc1)COC(=O)c1cccnc1
13221,0.6024045606752575,0.7281507207851732,0.0225895207743621,0.3526511931675692,0.4732449274994064,0.0118621935246749,0.0109110280555624,0.0202828273876959,0.3473046151043991,0.3470174219053589,0.0103079165089854,1.0,0.5902398010261638,0.3574252367833755,0.2092387674235437,0.9510135322630344,0.0,0.4637634017118653,0.0204953215639086,0.1417152410422549,0.8556426017867454,0.0197704806794818,0.0325598549239928,0.1558661734330008,0.0333590028960697,0.012091962873991,0.0348051711772559,0.4880206501582048,0.2412111895591811,CC(=O)Nc1cccc(/N=N/c2ccc(N(C)C)cc2)c1,3,1.679,CC(=O)Nc1cccc(N=Nc2ccc(N(C)C)cc2)c1
5292,0.4428166965125586,0.9378665717504088,0.0177200657178487,0.030739922428053,0.4722254782665905,0.0448711045117825,0.209179616287559,0.0134201716986649,0.3515662900161086,0.5705375011350862,0.0205244918101572,0.8266240908377185,0.7918992854058816,0.3571031689799788,0.285599125514163,0.8698213183133184,0.007764696462892,0.4728842265146032,0.0196009410750525,0.0463115495032625,0.8551127517526594,0.0154168328399009,0.0560822807445869,0.1070568847784113,0.0701041921780055,0.0052359735152472,0.5908965436434716,0.4881069378314684,0.0,CCOP(=O)(OCC)O/C(=C(/Cl)Br)c1ccc(Cl)cc1Cl,0,4.356,CCOP(=O)(OCC)OC(=C(Cl)Br)c1ccc(Cl)cc1Cl
140,0.5747415950178805,0.7435783437520133,0.01821097013005,0.3378756889800975,0.3444451553734658,0.0109284999221816,0.0107169125100199,0.0051008047451051,0.3490742400652435,0.5024146765927372,9.134120781371808e-05,1.0,0.658362055985982,0.3573905193400405,0.2788910627827606,0.950761368895366,0.0057133850297982,0.4263940701435791,0.0165226917620013,0.0,0.8580251013406995,0.0350128756908236,0.01928969711862,0.0676609755660857,0.0274166778706938,0.01472595618541,0.0348837654890058,0.4877818184414062,0.1262962891528563,O=c1[nH]c2ccccc2o1,2,2.285628025,O=c1[nH]c2ccccc2o1
3271,0.4428198425119909,0.9378765797133698,0.0177200657178487,0.030739415844854,0.5325659617288686,0.0448711045117825,0.1357306255603824,6.257541731269304e-05,0.3516643709624057,0.6689025141384835,0.0576803150518898,0.8202248544300552,0.5482753365513883,0.3572359406269209,0.2093201557946776,0.8698197226567302,0.007764696462892,0.4709735012420606,0.0196009410750525,0.0,0.855261325792591,0.0230495558237507,0.0342156467748918,0.2172503767093483,0.0189444472133198,0.0200085774776548,0.1650821955547893,0.48810674146683,0.0,CCCCCCc1ccc(OP(=O)(Oc2ccccc2)Oc2ccccc2)cc1,3,1.613216833,CCCCCCc1ccc(OP(=O)(Oc2ccccc2)Oc2ccccc2)cc1
11515,0.1105961943501963,0.504191199226091,0.0,0.0633012159826388,0.2363822512865371,0.0,0.290406108291579,0.0266111979670093,0.3524214291955359,,0.0362224982497351,1.0,0.5061179535012578,0.3637844199863304,0.1726525914755139,0.7364101266653528,0.0,,0.0,0.0,0.2868954810594706,0.0,0.012560646127729,,,0.0,0.5835507062797677,0.796251831731263,0.0,CC[Se][Se]CC,1,3.3802997,CC[Se][Se]CC
1895,0.5736152380514492,0.7404107350050332,0.0182782715414002,0.2655692756694928,0.3460739765336116,0.0237243870493498,0.0079538574283327,0.0120055346543455,0.3489248911368489,0.3674180034455842,0.0285147803335563,1.0,0.6261547830535111,0.3607547849591914,0.1902499676248324,0.9670056018139958,0.0,0.5503213903557731,0.0165837538837305,0.0517788028056728,0.8558250345959144,0.0606797618435718,0.0183499816119602,0.075946877224519,0.0615483608011545,0.0458811750147365,0.03481494243775,0.4879716182368052,0.1243045592799144,O=C1NC(=O)C2CCCC12,3,1.143452267,O=C1NC(=O)C2CCCC12
4354,0.4428119632975913,0.937859759472378,0.0177200657178487,0.030740192040481,0.43092630494825,0.0448711045117825,0.1358116549725543,0.0250511189983735,0.3515839346656603,0.5698746132310867,0.0409576424125007,0.8434039079032474,0.6559313847215527,0.3607263946158442,0.1609517463792029,0.8476794528052735,0.007764696462892,0.4666229824950195,0.037775902013254,0.0,0.8550534007957182,0.0,0.0458221389693794,0.0256953238490312,,0.0,0.1745148508160878,0.4881070161428047,0.0,CCOP(=O)(OC=C(SCC)SCC)OCC,0,4.301582646,CCOP(=O)(OC=C(SCC)SCC)OCC
636,0.4425701892216227,0.7698405176428235,0.0295334428630812,0.3109332122304587,0.5160653304702895,0.0489925678438977,0.0132674640204523,0.0224553625521826,0.3468507066393505,0.4306675883696428,9.134120781371808e-05,1.0,0.5208758389366558,0.3554508868894544,0.2920431780300023,0.941254364154432,0.0118500928581839,0.5567244659887973,0.02679549577055,0.0471268450854866,0.8558389515064999,0.0445467929896465,0.0228289217268874,0.4402647323035112,0.2460669714740649,0.020943894060989,0.0348564603730245,0.4878636936755766,0.0,O=C(O)c1cccc2cccc(-c3cccc4cccc(C(=O)O)c34)c12,3,1.814228314,O=C(O)c1cccc2cccc(-c3cccc4cccc(C(=O)O)c34)c12
931,0.4413921476188043,0.9361488774186096,0.0067578534808685,0.2657567170650867,0.3998948118020397,0.0118621935246749,0.0113035224915077,0.0064171610508044,0.3417659735260377,0.3155220537385262,0.0576803150518898,1.0,0.4485690670044325,0.3569727843252747,0.1601194043178029,0.9487075487966716,0.0,0.5331469986357658,0.0061313553995079,0.0280895348853616,0.8546096668166892,0.0088432731222457,0.0056917824045837,0.092663431412016,0.0048356959214902,0.0060459814369954,0.0348049602655472,0.4880212312485469,0.0,CC(C)(C)c1ccc(CCC=O)cc1,2,1.848043073,CC(C)(C)c1ccc(CCC=O)cc1
1464,0.5760730125412923,0.7283895450772697,0.0200676973020051,0.1179682221256442,0.3669948757088218,0.0238309007783555,0.1356641975232979,0.0307513310513331,0.3490088923050617,0.4817397506282436,0.0282712311306783,1.0,0.6783024263358232,0.361543175600297,0.1533696660907154,0.8490294971423741,0.006048062309157,0.5404789459961017,0.0272947684129235,0.0537990565294276,0.8568390446049277,0.0,0.0309400867052468,,0.0190096627068851,0.0,0.1745026049892901,0.4876759254659609,0.198003567553063,CNC(=O)ON=C(C)C(C)SC,1,3.094674322,CNC(=O)ON=C(C)C(C)SC
9911,0.5744709279084874,0.9361314003908688,0.0164571745283952,0.2374387260023841,0.4004725962816088,0.0235816948864559,0.0665453144153307,0.0481519874512769,0.3417667800226854,0.3906541591628162,0.0147856943966936,1.0,0.7736961143826075,0.3637912018869171,0.2253868640368283,0.981454144102438,0.0098844765729042,0.4963339488253562,0.0149314847075303,0.0572634389105794,0.8546303637057489,0.0051802694592421,0.0429954966752042,0.0274402204671038,,0.0099345612458998,0.204028181659353,0.4880100847598309,0.1857482945774158,O=CNC(N1CCOCC1)C(Cl)(Cl)Cl,2,2.421896283,O=CNC(N1CCOCC1)C(Cl)(Cl)Cl
11013,0.5815747268476283,0.7301463332564524,0.0170787228567469,0.345764957810552,0.3397011527746409,0.012180793724421,0.0109556328152062,0.0050394769050991,0.3473598246578392,0.4200142277694433,0.0103079165089854,1.0,0.6460458091367091,0.3572090296520782,0.2293563331356831,0.949900211570784,0.0048868076169572,0.5243645248988512,0.0154954113611465,0.0530777646239325,0.9952007123421066,0.0115556796277628,0.0179993807959704,0.0659836393778577,0.0072535438822354,0.0060459814369954,0.0349585875960962,0.485288484767804,0.1256213921868464,Cc1cccc([N+](=O)[O-])c1,2,1.909528162,Cc1cccc([N+](=O)[O-])c1
8166,0.3445562186051376,0.7427241287482117,0.0,0.2980155161394425,0.3605433610111396,0.0,0.0660272620933042,6.257541731269304e-05,0.354820885436922,0.3312791621618393,9.134120781371808e-05,1.0,0.4803464095786558,0.3559688007938493,0.2971264804966884,0.9437501506081556,0.0,0.5678300801861643,0.0,0.0219728006738215,0.5954939957194626,0.0248015434555316,0.0058764119941893,0.1370634694369293,0.0239506741958061,0.0112819549522427,0.2040017825515069,0.7837539418728714,0.0,Clc1ccc2ccccc2c1,2,1.893525743,Clc1ccc2ccccc2c1
9612,0.5749780924170287,0.7540029132498041,0.0209426156495575,0.2804923631224933,0.502559181141101,0.0244962839219488,0.0660275073205243,0.0298817125794776,0.3491357232112467,0.4259248613944494,0.0282301094585504,1.0,0.6221820885700872,0.3569987121495029,0.2509942765492423,0.9488509594188074,0.0061817249767537,0.5196421969705728,0.0190010955263015,0.0992820177879933,0.8556538581622176,0.0409431684740962,0.0319578327168094,0.3149612308182662,0.1472658402284676,0.0320863940273765,0.2040017877154946,0.4880109808816465,0.1116773128697496,O=C1C(O)N=C(c2ccccc2)c2cc(Cl)ccc2N1CC1CC1,2,1.930452338,O=C1C(O)N=C(c2ccccc2)c2cc(Cl)ccc2N1CC1CC1
3454,0.5736599436729015,0.511701686997529,0.0150636394227914,0.3021412018064447,0.364918723312859,0.0,0.0064952630398321,0.0199105644459207,0.3524254231335832,0.2042117699809512,0.0671547947604707,1.0,0.4422781940653091,0.3614508857523612,0.0816607468846732,0.9706457856193684,0.0,0.6576870078598913,0.0136671395987859,0.0,0.5697726223090918,0.0,0.0122482535464203,,,0.0,0.0174618022029903,0.5356687280233897,0.1921255248186735,CCCCNCCCCCCN,2,2.507160815,CCCCNCCCCCCN
7703,0.5741342809433718,0.7612303096905843,0.0423365466458164,0.114021311347732,0.4928641527233489,0.0608547613685726,0.1358804466865638,0.0573515317536381,0.3472288104102048,0.4428984547927654,0.0264106974155358,1.0,0.7428637268240486,0.3587545333205078,0.2592064900045689,0.8450312605774309,0.029677396671523,0.5289995796668578,0.0576426429123039,0.0465036713135691,0.8560072083153365,0.091384911858581,0.0567708501797611,0.1432606117648207,0.1365478054889552,0.095181607689888,0.1745175764238884,0.4878993260142177,0.1165138521348588,O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)O)=C(CO)CS[C@H]12,3,1.549504742,O=C(Cc1cccs1)NC1C(=O)N2C(C(=O)O)=C(CO)CSC12
6621,0.4411029923239098,0.937862564738402,0.0109622122369801,0.0212425849656485,0.4236838171932664,0.0335766908642588,0.1429069980644697,0.0207608148477113,0.3513565606883776,0.4684997619985231,0.0175316273635084,0.8801640723699657,0.691404737151899,0.3572161988901953,0.2154358384818045,0.8269885588613269,0.006668792743928,0.447655585853861,0.034083439593398,0.1352759526725268,0.8541105751931549,0.0144410045370474,0.0384093664568625,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.1748349800958667,0.4882527482472645,0.0,COP(=S)(OC)Oc1ccc(SC)c(C)c1,1,2.986685925,COP(=S)(OC)Oc1ccc(SC)c(C)c1
11275,0.3468810860966398,0.9361478431225252,0.0,0.2413207361097566,0.3398833024598953,0.0,0.066545413926474,6.257541731269304e-05,0.353415357053571,0.3336916918817128,0.0056875572180734,1.0,0.5867932511380751,0.3572756515599492,0.3494076910865941,0.9501279243639116,0.0037644165305748,0.6159547889621153,0.0,0.024338748829441,0.5864520114156804,0.0044862449501523,0.0168092330488607,0.0392661070671372,,0.0069812980203296,0.2040281764601624,0.7858419347281926,0.0,ClC(Cl)(Cl)c1ccccc1,2,1.99795196,ClC(Cl)(Cl)c1ccccc1
137,0.4440351022142386,0.9398484772852268,0.0251786456580692,0.0333543127458532,0.3817201132873977,0.0424399056824544,0.1358612411425213,0.0198531053407251,0.3457394497068146,0.5122324332302056,0.0584224106444807,1.0,0.5847935438149536,0.3607715862931441,0.1259177763724207,0.8475007879236031,0.010321898159035,0.5832774971968666,0.0258544207180186,0.0,0.8554521536290349,0.0,0.0301773728883392,0.0451049125951579,,0.0,0.1745527651745723,0.4879405230839286,0.0,CCCCC(CC)COS(=O)(=O)O,2,1.707404994,CCCCC(CC)COS(=O)(=O)O
8843,0.4426403503221738,0.7102745540627113,0.0208238484530572,0.327697089999811,0.3147856853805497,0.0471633897729119,0.0051636199855358,0.0265055141974393,0.3488660073149303,0.4417742638871735,0.0095658209163945,1.0,0.5931710994565595,0.3625322010657812,0.1687159111600827,0.9751644361158964,0.0118500928581839,0.405876859699583,0.0188933388408972,0.0,0.8568301881793362,0.0,0.0236130568277933,0.0258174941318504,0.0072535438822354,0.0,0.0348592090574605,0.4878588210922777,0.0,COC(=O)CC(=O)OC,3,1.3941434469999998,COC(=O)CC(=O)OC
9128,0.4407181777009223,0.9352000363109032,0.00730814149132,0.2731558965464729,0.3223832104147361,0.023439002723562,0.0660243582238013,0.0247058934752301,0.3526261507665249,0.3126464317886802,0.0380708090083559,1.0,0.6015734704560353,0.3622017974102943,0.1543177137074371,0.9740196414795718,0.0057442031551818,0.5126203595947718,0.0066306280418814,0.0,0.8545228546876396,0.0280060152582044,0.0187938815101424,0.0258174941318504,,0.0200455430302252,0.2040017809537168,0.4882026746331541,0.0,CC1(C)OCC(CCl)O1,1,3.11714155,CC1(C)OCC(CCl)O1
8706,0.4413989455547222,0.7069594929156343,0.0067578534808685,0.2999219015633226,0.3649795391234136,0.0118621935246749,0.0071031106491581,0.0059087712177403,0.34733604903543,0.2866457599349984,0.0963203294788042,1.0,0.4219174326533594,0.3609868887517947,0.1005285666929681,0.9682576516041428,0.0,0.5190615279284404,0.0061313553995079,0.0280895348853616,0.8556366767720414,0.0,0.0056178212826124,0.0274336764861999,,0.0,0.0348050519993578,0.4880211764893828,0.0,CCCCCCCCCC(C)=O,2,1.590127134,CCCCCCCCCC(C)=O
10073,0.1262692830609852,0.7059302583694724,0.0,0.2169515559589412,0.3397515581940608,0.0,0.4200766325412504,0.0090140683941877,0.3524456017768927,0.2232640303319925,0.0379892600421372,1.0,0.499055807033069,0.3602525858774685,0.2011170198693018,0.8653183520047997,0.0,0.7059934666682703,0.0,0.0387389324808373,0.4309455904909075,0.0103605389184842,0.0114977735599453,0.0975840129367671,0.0048356959214902,0.0181379443109865,0.9999650934273528,0.7906222783554775,0.0,ICC1CCC(CI)CC1,2,2.121620338,ICC1CCC(CI)CC1
7020,0.4424052252423742,0.7654545412648592,0.0267265781191234,0.2869128000410997,0.4685708526631637,0.0354247838441305,0.01229345548425,0.0112589689847476,0.3472586331657229,0.4336902962944699,0.0190403006249754,1.0,0.5477532620785761,0.3561460047139837,0.2673230018255416,0.9443748421718772,0.0117990747112911,0.3714879156417802,0.0242488461054937,0.0,0.856069396499713,0.0358135394354482,0.0241881460894508,0.2285059812436306,0.153959284848459,0.0140587492363011,0.0348493254387859,0.4879004733699745,0.0,CC(C(=O)O)c1ccc2oc3ccccc3c(=O)c2c1,2,2.571236375,CC(C(=O)O)c1ccc2oc3ccccc3c(=O)c2c1
10972,0.5744880845777025,0.7287795390247641,0.0075021279122706,0.3095654005731089,0.46544846175556,0.011719501361781,0.0106985084219101,0.071101004691198,0.3524377773396571,0.340504116654905,0.0095658209163945,1.0,0.5300416850577228,0.3574384082280327,0.1393247733271637,0.9509902349951106,0.0,0.3751048230717257,0.0068066306280418,0.1394078112205279,0.8535877843306774,0.0188198835219952,0.0277502554034498,0.0908061159796876,0.0048356959214902,0.0169287480235874,0.0347571933117062,0.4882210999547505,0.2019981628866959,COc1ccc(N2CCN(CCCN(C)C)CC2)cc1,2,2.547150511,COc1ccc(N2CCN(CCCN(C)C)CC2)cc1
2335,0.4423640297059201,0.7399271312411032,0.0375423108137532,0.261601558527868,0.5023875015157735,0.0616266582411716,0.0095743321313355,0.0397702057026231,0.3472333080959112,0.3937651357526298,0.1135920984907331,1.0,0.5088198686977968,0.3588450677682036,0.145198240461858,0.9578352699591482,0.0180424646224692,0.521828325492899,0.0340618882563172,0.1079578725763962,0.8558234148328983,0.0368035844001598,0.0288834033402204,0.2384055502377614,0.0644155226671887,0.0316912782441449,0.0348476667964591,0.4879074304576475,0.0,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O,2,2.8481533860000003,CCCCCC(O)C=CC1C(O)CC(=O)C1CC=CCCCC(=O)O
12388,0.574943198992049,0.7399972662904732,0.0460895900552267,0.284540099227167,0.4785759343792651,0.0733461596029526,0.0660692346705529,0.046365821893638,0.346839617891842,0.4305836526040148,0.0279555612722805,1.0,0.7326446974383136,0.3574575636885896,0.2552723742247115,0.950742015801552,0.0302590499331769,0.3932118633113534,0.0418167777159174,0.0500623355591832,0.8558597549781325,0.0161929921688284,0.0535452019724793,0.1547031694496903,0.0728544337317849,0.0052359735152472,0.2040105804194973,0.4878636937254388,0.0569505974648234,O=C(O)CCC(/N=C(\O)COc1ccc(Cl)cc1Cl)C(=O)O,2,2.590016582,O=C(O)CCC(N=C(O)COc1ccc(Cl)cc1Cl)C(=O)O
1361,0.5764966237855467,0.707335928499612,0.0537738276687978,0.3001210685434272,0.4971221260704722,0.0,0.0070403359045463,0.0385754099090782,0.3468281023860785,0.3208924993337166,0.1137850977107842,1.0,0.4992676802448527,0.3612013938424591,0.1020515246520288,0.969413308626479,0.0,0.642153468683496,0.0487886352615793,0.0572634389105794,0.6026733378419772,0.0,0.0420100091747835,0.0490498581627312,0.0007253543882235,0.0,0.0177100929708069,0.5351355283349054,0.3163041664904721,N=C(N)NCCCCCCCCNCCCCCCCCNC(=N)N,1,3.073809964,N=C(N)NCCCCCCCCNCCCCCCCCNC(=N)N
12970,0.9956565091814789,0.9599758357889844,0.0288327164037292,0.233776467625286,0.54923062394381,0.0706598326663102,0.0660248373129657,0.0524444903662666,0.3488606312419291,0.3702467610393436,0.1409873541026854,1.0,0.587121323019034,0.3579661120965715,0.1814604144697806,0.9535097062407704,0.0456715843501704,0.5170948208007603,0.0261597313266643,0.1013574721288205,0.9951927985731084,0.1549356489587407,0.042821832104442,0.2258407484488249,0.0848822163607526,0.0887069172998176,0.2040017897052656,0.4132594674069624,0.0,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1,3,1.959008938,CC1(C)OC2CC3C4CCC5=CC(=O)CCC5(C)C4(F)C(O)CC3(C)C2(C(=O)CCl)O1
667,0.3468648270641234,0.7024466308562987,0.0,0.2570867038726859,0.1611874666934929,0.0,0.066542305562349,0.0044047830922444,0.3513009997544082,0.3204954031960041,0.0064296528106643,1.0,0.5342357653820416,0.3674081177875244,0.4796065163901897,0.9965738656933688,0.004263603286571,0.7541038597850771,0.0,0.0,0.4285703304388339,0.0,0.0161680122520539,,,0.0,0.2040281683331073,0.8011378856084654,0.0,ClC(Cl)Cl,2,2.0390995480000003,ClC(Cl)Cl
7729,0.5742295395998422,0.7107308860744282,0.0012826857222035,0.2983443057232922,0.4766512071340911,0.0,0.0109727877873988,0.0258805895575799,0.3530523718070711,0.2830990974058188,0.1137850977107842,1.0,0.4100750183326768,0.357246676027585,0.1188797436169941,0.9500474414069968,0.0,0.5306659483412403,0.001163772202367,0.0,0.7117729687177446,0.0063445084526332,0.0065974224858157,0.0578196420227483,,0.0069812980203296,0.0175201280423265,0.5355399867654885,0.0564473762907122,CN(C)CCCCCCCCCCCCCc1ccccc1,1,3.120479509,CN(C)CCCCCCCCCCCCCc1ccccc1
7254,0.4399153464224636,0.5107389229113842,0.00365407074566,0.1180045781414299,0.3315946112636264,0.011719501361781,0.1356450287099572,0.0183723208576973,0.3417793031963098,0.3192552808543673,0.0292568759261472,1.0,0.5127540137280017,0.3604081610565777,0.1275391819863604,0.8493962245062455,0.0,0.3745344107843079,0.0124027944900414,0.0251673370741379,0.8533587502270501,0.0,0.0129483961049718,,,0.0,0.1745016922389791,0.4882403917077268,0.0,C=COCCSCCCC,2,1.753098317,C=COCCSCCCC
5828,0.6089657221836287,0.7661101207948158,0.0398978602110097,0.3104095788063327,0.5676135749629269,0.0,0.0119633573835478,0.0539383844398475,0.3524255728527418,0.3942213414635186,0.0591645062370716,1.0,0.5624692251771237,0.3565303749470244,0.2133672408276452,0.9465566434482184,0.0,0.4810685104938138,0.0361990625168369,0.1340304714548231,0.7365879742158113,0.0562270667945734,0.0619703391864114,0.3856539621989938,0.135836931736086,0.0225693006450814,0.0195487859149672,0.5229658383791052,0.3332790186455894,CCCc1nc2ncnn2c(N(CC)CC)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,1,3.1927356010000003,CCCc1nc2ncnn2c(N(CC)CC)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
2726,0.4394275678163919,0.711622385820905,0.008008867950672,0.3543562569272419,0.2987411711330998,0.0126340903972739,0.0109552697386096,0.0052246875684245,0.3544878623437216,0.3304706188645589,0.0103079165089854,1.0,0.4955915634770945,0.3572170148590042,0.1958539368203825,0.9498629097233668,0.0,0.6096601216630334,0.0072663924857671,0.0,0.7121830540712106,0.0146520146520146,0.005806570764466,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.0347353823379541,0.4883122519062127,0.0,Cc1ccc(O)cc1,2,2.128190485,Cc1ccc(O)cc1
3225,0.996524201040432,0.9361536811692988,0.0275064827094756,0.2754032135307653,0.5294312917173709,0.0801061668821903,0.0114380371647484,0.0320189466290492,0.3489959481436257,0.4655919052134087,0.0291706090427535,1.0,0.6995951894913081,0.3570380065963128,0.2327332154337646,0.9490469008982616,0.0175777531536891,0.411654940377637,0.024956448339649,0.048677497658882,0.996619764867698,0.0173026177257567,0.0549720874415387,0.2049023449525157,0.0843745290400299,0.012091962873991,0.0608763778727417,0.4131880361456542,0.0857976671679301,CON=C(C(=O)OC)c1ccccc1CON=C(C)c1cccc(C(F)(F)F)c1,3,1.7359989480000002,CON=C(C(=O)OC)c1ccccc1CON=C(C)c1cccc(C(F)(F)F)c1
3799,0.5762473734855631,0.7565808275481327,0.057103268077357,0.3262736724148681,0.5438998994425579,0.094813292092635,0.0109474833507315,0.0601606381908781,0.34728454030955,0.4562912483307543,9.134120781371808e-05,1.0,0.6946811103431105,0.3572410923020579,0.2428616945627367,0.9499099481622136,0.0059250464290919,0.3919728184991581,0.0518094143424147,0.0,0.8558184188448299,0.037290891386872,0.0778112296028516,0.1591681316036476,0.1682848012596407,0.0115191417335439,0.0348582078438451,0.4879064535126659,0.1658224113286503,COc1cc(OC)nc(Oc2cccc(Oc3nc(OC)cc(OC)n3)c2C(=O)O)n1,2,2.105828676,COc1cc(OC)nc(Oc2cccc(Oc3nc(OC)cc(OC)n3)c2C(=O)O)n1
7255,0.9965232940576544,0.936151943222678,0.0284328668421781,0.2288535924647229,0.4384299893251066,0.0447678512127941,0.2091795188809159,0.015115935560684,0.3472809070158073,0.5015054946975663,0.009205005846731,1.0,0.8996585501235268,0.3573408532197233,0.3611936959282482,0.95036226377887,0.016798532536063,0.5244733815140024,0.025796950485803,0.0530777646239325,0.9966659202808544,0.0479772054806909,0.0545302193795078,0.0703616016236294,0.071686106072974,0.0141305353580117,0.5908965428810385,0.4131884139074749,0.2255207958616018,O=[N+]([O-])c1cc(Br)c2nc(C(F)(F)F)[nH]c2c1,0,4.330034317,O=[N+]([O-])c1cc(Br)c2nc(C(F)(F)F)[nH]c2c1
972,0.5752611735816966,0.710067081025988,0.0278746610186266,0.3182558399577143,0.4130286244258777,0.0379022711918217,0.0037558039871414,0.0905168721407522,0.3524256212116518,0.2714124676670225,9.134120781371808e-05,1.0,0.6044361641641572,0.363977225890821,0.1111676025875068,0.9830078694712416,0.0,0.5438341979032069,0.0252904940644025,0.0858951583658691,0.7132518760221339,0.0126890169052664,0.0391713682588306,,,0.0068828659315212,0.0347537756257652,0.4882608548620029,0.2761330381686308,OCCN1CN(CCO)CN(CCO)C1,2,2.369269334,OCCN1CN(CCO)CN(CCO)C1
4466,0.4401092797905814,0.5104469559172412,0.00730814149132,0.3109093501077505,0.3315946112636264,0.023439002723562,0.0059210641671361,0.0267777679800171,0.352425422756789,0.2840146027631526,0.0394734512273189,1.0,0.4668856631917988,0.3619094690176095,0.0918327985214246,0.9728201116393788,0.0,0.4929829628248873,0.0066306280418814,0.0578070073658518,0.8534044628053072,0.0,0.0129483961049718,,,0.0,0.0347626865534121,0.4881890739281361,0.0,CCCCOCCOCC,2,1.713250044,CCCCOCCOCC
5709,0.5747532923915484,0.7646194295598319,0.0177715315029988,0.3010049600041019,0.441069491662495,0.0118621935246749,0.0117190528229406,0.0110722843636215,0.3473635329265327,0.3561354167533995,0.0482058353433089,1.0,0.5569160961086472,0.3566105311046348,0.2012747404195138,0.9469832976396771,0.0,0.5498527157854731,0.0161239920260052,0.0787626427466377,0.855641942581013,0.0561427848468234,0.0192509156752721,0.1861668478105875,0.1019930505182757,0.0357863740075444,0.0348051546866604,0.4880207540420768,0.1504745901616336,CC(=O)Nc1cccc2c3c([nH]c12)CCCC3,2,1.771346902,CC(=O)Nc1cccc2c3c([nH]c12)CCCC3
5237,0.5737014120706079,0.936343433946902,0.0151744888061917,0.2551279342730433,0.4123432527354856,0.0235816948864559,0.0097343426071491,0.019008545302206,0.3490107935521238,0.4589873727603121,0.0674293429467406,1.0,0.5288761423863635,0.3583914617543459,0.1319995138503054,0.9556433906340996,0.0,0.4305697553497403,0.0137677125051633,0.0567212543406513,0.8566144841541895,0.0109890109890109,0.0183141796126049,0.0746248846551782,0.011514283189158,0.0128254634190825,0.0348394230877061,0.4879539922688884,0.0767108722513436,CNC(=O)OC(C)(C)C1CC=C(C)CC1,1,2.6260000000000003,CNC(=O)OC(C)(C)C1CC=C(C)CC1
10301,0.5737781479636739,0.7270662358624864,0.0266949068667234,0.2928199619383835,0.4329337459946378,0.0354438884111308,0.0106830617653094,0.0249800249207224,0.3488738304247943,0.4648229088034522,0.0295314241124171,1.0,0.6222001321103616,0.3574515849418301,0.1844240524139722,0.951093237267534,0.0121067714058457,0.4423646397412955,0.0242201109893859,0.0535126528546587,0.8566219409459179,0.0063445084526332,0.0312211876827331,0.0792701007055655,0.0349164124699611,0.0069812980203296,0.0348444029898796,0.4879110751238948,0.1443526960813128,CCNC(=O)[C@H](C)OC(=O)Nc1ccccc1,3,1.332017734,CCNC(=O)C(C)OC(=O)Nc1ccccc1
6774,0.5752746072987704,0.9379928022991896,0.0224034521665116,0.2289924464646972,0.5639636514597609,0.0353011962482369,0.2091796352993132,0.0544191194613033,0.3491109615346355,0.4256208900942901,0.075043288940179,1.0,0.5965586394539955,0.3564180557036369,0.2049022469315748,0.9460169835110228,0.0055595223406923,0.4151090463299541,0.0203265027567751,0.2892818288896534,0.8565448289053728,0.0842138424224547,0.0462861413835986,0.3624634308664385,0.1288999514902183,0.0410870211606422,0.5908965450410686,0.4879383619266374,0.118435147961133,CCCCn1cc2c3c(cccc31)C1(OC)CC(COC(=O)c3cncc(Br)c3)CN(C)C1C2,2,2.818287766,CCCCn1cc2c3c(cccc31)C1(OC)CC(COC(=O)c3cncc(Br)c3)CN(C)C1C2
2451,0.5734092842888334,0.7264635353360651,0.0421267245986658,0.28486312711041,0.3336652877546098,0.0363584774466237,0.0062485237443667,0.0233380551130694,0.3468368019490678,0.4134212124241417,0.0279555612722805,1.0,0.6791147582802316,0.3615686125094637,0.1479301333439162,0.9710574720050807,0.0177854720860239,0.5529443361004085,0.0382212963129253,0.0280895348853616,0.855822812256392,0.0,0.0281292615747151,0.0456037057445697,0.0190096627068851,0.0,0.0348430742640218,0.4879123074016513,0.2133923286724703,NC(=O)CC[C@H](N)C(=O)O,3,1.29,NC(=O)CCC(N)C(=O)O
11357,0.4427123423587444,0.9379387685045716,0.0275817019339258,0.2565382089462132,0.5188533910355796,0.0590255832975868,0.0106591873837267,0.0313349303317389,0.3417349423375418,0.4142451473282454,0.0689135341319223,1.0,0.5218327143396431,0.3579694319428937,0.181493625035176,0.9535355898552396,0.0119837555257806,0.4093092272673201,0.0250246942404051,0.0487619570549006,0.8569403151528365,0.1628975796305839,0.0303519964609692,0.1554743636468221,0.1572621230959025,0.1754112232870764,0.034864699194435,0.4878610657834482,0.0,C=CC=CCC1=C(C)C(OC(=O)C2C(C=C(C)C(=O)OC)C2(C)C)CC1=O,2,2.586553492,C=CC=CCC1=C(C)C(OC(=O)C2C(C=C(C)C(=O)OC)C2(C)C)CC1=O
8566,0.6045489134329485,0.9409884736251464,0.0416912448781646,0.0322148028520856,0.5003367977848586,0.0447245990415352,0.1359166916768456,0.0334934980670829,0.3457285106629955,0.4525231015998259,0.045955066489251,1.0,0.6977970301277727,0.3571655167922568,0.2339638695676583,0.8461930770446607,0.0100431069485116,0.5218528943601313,0.0408361918787377,0.024338748829441,0.8550274998077511,0.0491954466717532,0.0513312675197317,0.1812583909823986,0.1117569020046299,0.0186337646019014,0.1745516944647046,0.487944158319616,0.1677032105171093,CCC(C)c1cc(S(=O)(=O)O)cc(-n2nc3ccccc3n2)c1O,3,1.744875315,CCC(C)c1cc(S(=O)(=O)O)cc(-n2nc3ccccc3n2)c1O
3031,0.4422529838416023,0.7109410799979425,0.0147667214315406,0.3579633789380032,0.3554031574933864,0.0244962839219488,0.0111538901602161,0.0112589689847476,0.3473626400544834,0.4169646056816321,9.134120781371808e-05,1.0,0.5369683939207525,0.3570777426314108,0.2400777004022874,0.9492153398936666,0.0059250464290919,0.5864930380066934,0.013397747885275,0.0265811120099755,0.8556555060593595,0.0063445084526332,0.0112586116587203,0.0786103639653104,0.0048356959214902,0.0069812980203296,0.0348385475166139,0.4879530298538144,0.0,O=C(O)C=Cc1ccccc1,2,1.772793892,O=C(O)C=Cc1ccccc1
2460,0.5770350928254879,0.9389784835453536,0.0897919594607969,0.0305247454689938,0.5200349258890034,0.1303882473218655,0.1358165558960223,0.0753104653839988,0.3491509777167938,0.5508115309011521,0.0363019469481683,0.5221211820930749,0.8086737237275675,0.3599308829379224,0.2371945315055977,0.869267988129062,0.0522815327550938,0.5031858804803261,0.0885149332806522,0.0,0.8549189094229501,0.0782781376696353,0.1078568826725606,0.0850178556683512,0.1196864569740547,0.0329480550120589,0.1650990572628633,0.4879956817092858,0.1943730535130409,O=P(O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)C(O)C1O,2,2.053,O=P(O)(O)OP(=O)(O)OCC1OC(n2cnc3c(O)ncnc32)C(O)C1O
11435,0.5740502870482167,0.7438483143232001,0.0012826857222035,0.3512628569553608,0.4595428125283894,0.0,0.0111219430787039,6.257541731269304e-05,0.6191883833599937,0.3205906658142063,9.134120781371808e-05,1.0,0.4505618001906905,0.3574017344423553,0.2481013607522538,0.9509392473571044,0.0,0.5086332757250236,0.001163772202367,0.0746428001981072,0.7146975022200136,0.0155408083777263,0.0076120872413328,0.2047262457697773,0.0217606316467063,0.020943894060989,0.017503841727601,0.5355847313938652,0.075412319882636,c1ccc(N(c2ccccc2)c2ccccc2)cc1,2,1.787681816,c1ccc(N(c2ccccc2)c2ccccc2)cc1
3197,0.5753131389593034,0.7479612983140842,0.030919060155585,0.2939904611052433,0.3875790452991183,0.0235816948864559,0.0660834689947705,0.0233605034629609,0.3490284823161901,0.4552987247312601,9.134120781371808e-05,1.0,0.8483035104447368,0.3609543332944371,0.3108027863763439,0.9688085894992894,0.0059250464290919,0.4116594331143728,0.0280526571002675,0.0,0.8565218320431515,0.0174717961865183,0.0426456710208876,,0.0737783374074686,0.0027206916466479,0.2040106010867363,0.4879502479757972,0.2760988393453009,COC(=O)c1nc(Cl)c(Cl)nc1N,2,1.906923025,COC(=O)c1nc(Cl)c(Cl)nc1N
253,0.4440223179245639,0.9679578251299602,0.0208238484530572,0.033087192622474,0.4706260953021032,0.0415253166469615,0.1358538220354558,0.0361645752956293,0.3467951789659685,0.5084567905724605,0.0208701100938252,1.0,0.8192713267721273,0.3588731265278979,0.389271447062343,0.8476027359363149,0.036047245974538,0.5694784830117008,0.0219033422531922,0.0517788028056728,0.8558701907115625,0.1852900816460173,0.0673356290011637,0.0466574788514509,0.0479013483916122,0.1216904886030956,0.2040473557049817,0.4879430981697796,0.0,O=S1(=O)OCC2C(CO1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl,0,4.370993934,O=S1(=O)OCC2C(CO1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl
1844,0.5735979349392759,0.5142916724891691,0.004762564579663,0.2995656891679926,0.448041941413395,0.0,0.007209860957742,0.0132945681030514,0.3524254231372969,0.2056730345162691,0.1531672077302894,1.0,0.3935362931913017,0.3610585734137018,0.086616326282053,0.9686955554688024,0.0,0.6576918086456787,0.0043210430847147,0.0,0.5697731691329249,0.0,0.0066405123809601,,,0.0,0.0174590623724723,0.5356919494736007,0.0657870079494631,CCCCCCCCCCNCCCCCCCC,2,2.051280646,CCCCCCCCCCNCCCCCCCC
2217,0.44338177340232,0.711453972853575,0.0312357726795858,0.3020157915766881,0.4510926415912333,0.0707450846593678,0.0062247860529218,0.0247119992056852,0.3488704190880204,0.5750341031813878,0.0971439740376138,1.0,0.550656338395591,0.361862949205191,0.1465391562241679,0.9724205423500808,0.0242032100129434,0.4720149880013123,0.0283400082613458,0.0842686046560849,0.8574773619668024,0.0,0.0374378229903278,0.0889792240507114,0.0307741804005772,0.0,0.0348932028723487,0.4878825830764035,0.0,CCCC(=O)OC(OC(=O)CCC)OC(=O)CCC,2,1.933096411,CCCC(=O)OC(OC(=O)CCC)OC(=O)CCC
2790,0.5747974868569383,0.7541727477198096,0.0190542172252023,0.2799249527834831,0.5140213257445747,0.0118621935246749,0.0117316922328065,0.041981125347566,0.349175879251546,0.3647024263235948,0.0374300409808614,1.0,0.537417595649112,0.3566610494607743,0.2008680777652754,0.9472141642712648,0.0,0.541018759196062,0.0172877642283723,0.2114728265786605,0.8556474858753628,0.0503287839492569,0.0269311211219254,0.2710664390367603,0.0509454750825088,0.0416994314311128,0.0348051684065127,0.4880206537750112,0.1521155064731913,O=C(NC1CCN(CCc2c[nH]c3ccccc23)CC1)c1ccccc1,2,2.28563481,O=C(NC1CCN(CCc2c[nH]c3ccccc23)CC1)c1ccccc1
4347,0.57369022756075,0.7051363929333019,0.004762564579663,0.2742939705756464,0.3198848875664945,0.0,0.0075277554882089,0.0138029579361154,0.3527104769359503,0.2137157505722752,0.0474637397507181,1.0,0.430517944538309,0.360473429573599,0.0948066314786887,0.9658459141717524,0.0,0.6539279388787076,0.0043210430847147,0.0,0.5696370768387886,0.0063445084526332,0.0062035993471205,0.0511884289605477,,0.0222143542724669,0.0174679175087336,0.5356695522550181,0.1297458205844813,CNCC1CCCCC1,2,1.955373828,CNCC1CCCCC1
4393,0.5755038141003375,0.737561547849131,0.0133098438211365,0.2892902229256197,0.4475647104064338,0.011719501361781,0.0109493430513123,0.0258725069857828,0.3527082043805349,0.3353992471143641,0.0477382879369879,1.0,0.5276914869950755,0.357246236233456,0.158943953885229,0.9500429856027394,0.0,0.5071941769977616,0.0120759325443149,0.0861669425935053,0.8533600032973341,0.0103605389184842,0.0202875439287657,0.1437410950390499,0.0345428495674741,0.0155848804347312,0.0347525939746969,0.4882402853934622,0.1413696274452121,CCCCOC(C1=NCCCN1)c1ccccc1,1,2.900197924,CCCCOC(C1=NCCCN1)c1ccccc1
1213,0.5758729786565431,0.9378645718440092,0.0175142025772481,0.0157354447599033,0.4344653521838655,0.0223844605761725,0.1437062077971956,0.0234966303542498,0.3516178527683683,0.3859506633343273,0.0485664120816592,0.8922397120067762,0.7365873134548825,0.3593227422078707,0.1990865638262608,0.8235002187540584,0.0056513233957859,0.528139262480462,0.0400280167382051,0.0996113848614609,0.8535575827456625,0.0161929921688284,0.0463601042755474,0.0340782291316176,0.0217606316467063,0.0031415841091483,0.1749161537781264,0.4882728625678805,0.1481328127981271,CCOP(=S)(OCC)Sc1nc(C)cc(C)n1,1,3.695074854,CCOP(=S)(OCC)Sc1nc(C)cc(C)n1
13239,0.4422702821929725,0.7264690321139622,0.0104119242265286,0.2650826445614568,0.3902565025871142,0.0235816948864559,0.0660244555930019,0.0187196624934976,0.3490399053934189,0.4144922125536948,0.0190403006249754,1.0,0.5828220061871573,0.3589640898293098,0.1952504701227813,0.9584448575745158,0.0,0.4119547587949476,0.0094466694204486,0.0,0.856517746993587,0.0549857399228215,0.0179952633850169,0.1449258843152217,0.0349164124699611,0.0708315508235883,0.2040017824786586,0.4879543574293843,0.0,O=C(CCl)OCC1CC2C=CC1C2,1,3.08,O=C(CCl)OCC1CC2C=CC1C2
6125,0.5818320480227339,0.7566565381885845,0.0341574457134939,0.3239754582162618,0.3875784789349067,0.0243615874488421,0.0109696448275828,0.0100163783928855,0.3468508420700089,0.4659488384354159,0.0103079165089854,1.0,0.7291038321368138,0.3571815235273493,0.2607911864350137,0.9498137658013582,0.0097736152339144,0.5245009594768313,0.030990822722293,0.0530777646239325,0.9953569491548044,0.0128886858791925,0.0360384595027401,0.0591963696329168,0.0345428495674741,0.0052359735152472,0.0349774848431047,0.4852275402298788,0.193530445702178,Cc1c([N+](=O)[O-])cccc1[N+](=O)[O-],1,3.012420144,Cc1c([N+](=O)[O-])cccc1[N+](=O)[O-]
10128,0.4426010553315749,0.7101740421941657,0.0208238484530572,0.2797614113524107,0.4634219161756656,0.0471633897729119,0.0074091246098069,0.0244719548651831,0.3488670388826035,0.4040812931568242,0.131798962315304,1.0,0.5072010176358996,0.3608015696740019,0.1426995241168208,0.9673890851778778,0.0,0.4111183071008072,0.0188933388408972,0.0,0.8568648536422672,0.0126890169052664,0.0251241333566469,0.1589465927634324,0.024323623532864,0.0444287085449339,0.0348577904354601,0.4878635188854557,0.0,O=C(CCC(=O)OC1CCCCC1)OC1CCCCC1,3,1.4507905069999998,O=C(CCC(=O)OC1CCCCC1)OC1CCCCC1
4289,0.5749593689244856,0.7631731105999238,0.0114887468081315,0.2979603364972955,0.5417189230621412,0.0,0.0660276827375242,0.0283242722041673,0.3544954869911666,0.3338248045185488,0.0578631915832049,1.0,0.5290925761921381,0.3566783217321116,0.2275570340049664,0.9472237603773692,0.0,0.5301255145381549,0.0104236633681147,0.2135779935227391,0.7152791853667122,0.0478107870498683,0.0268815521699268,0.4549382255559828,0.1418469448826697,0.0267696706174737,0.2040017898778016,0.5353769383720386,0.1316369255270577,Cc1cncc(CN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)c1,2,2.619059922,Cc1cncc(CN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)c1
41,0.5752489364268512,0.7098695985555943,0.0015360557414042,0.358224798590529,0.273497521298272,0.0112994889368166,0.0092667363088988,6.257541731269304e-05,0.3548210810227134,0.4511328909745294,9.134120781371808e-05,1.0,0.4960293228111505,0.3586914814952079,0.1738084371775539,0.95733393370672,0.0,0.6068661750463675,0.0013936531312296,0.0530777646239325,0.5751773253521032,0.0089724899003046,0.0069099324580106,,,0.0069812980203296,0.017618902241725,0.5352951004269222,0.1858094968292566,C[n+]1ccccc1,1,2.5189154940000003,C[n+]1ccccc1
1434,0.441424682100882,0.5167210473898356,0.0452503018666244,0.3209845610174201,0.5175688638935134,0.119024191688796,0.0042146818981489,0.1306051662517066,0.3524254231372974,0.3117402442972309,9.134120781371808e-05,1.0,0.5386527373582394,0.3639642848370816,0.1172582239571684,0.9823976813130778,0.0,0.4942776603553843,0.0410552971390599,0.0,0.8543584868064684,0.0,0.0642282389544371,,,0.0,0.0348366660464202,0.4881877525292443,0.0,OCCOCCOCCOCCOCCOCCOCCOCCOCCO,3,1.617472725,OCCOCCOCCOCCOCCOCCOCCOCCOCCO
7226,0.5752698327789549,0.7723620249520078,0.0122528157722836,0.3190313975164251,0.4195354343945616,0.0,0.0123553519213504,0.0046793881286322,0.3545079287615469,0.3607257961399965,9.134120781371808e-05,1.0,0.508849092735647,0.3560833284818449,0.2352402307061404,0.9443707942065832,0.0,0.439804870830041,0.0111168980442161,0.1511080825212903,0.717224710246425,0.0649794994312192,0.013117420490383,0.1850286102216562,0.0768312661215753,0.0314151976701411,0.0176210300383633,0.5352900382267111,0.1646073890571034,Cn1c2ccccc2c2cc(N)ccc21,1,2.752486829,Cn1c2ccccc2c2cc(N)ccc21
10518,0.4422985119670797,0.7079807361878627,0.0153724341336922,0.2838970562948658,0.4922082215694602,0.0353011962482369,0.0089586357582852,0.0256248614226001,0.3491376043751149,0.3910344269204575,0.1519575647313776,1.0,0.457219597258641,0.3591371986853602,0.1195295325537871,0.9592939946034046,0.0,0.4137259498732469,0.0139473069808372,0.0280895348853616,0.8565351688213323,0.0125062767852494,0.0186348992906595,0.065934527604705,0.0048356959214902,0.0052359735152472,0.0348414333983482,0.4879393525167137,0.0,CCCCCCCC/C=C/CCCCCCCC(=O)OCC1CO1,2,1.983,CCCCCCCCC=CCCCCCCCC(=O)OCC1CO1
2033,0.5760841341632423,0.7288951305908756,0.0357924741186484,0.3424633216234334,0.4340162820569785,0.0471633897729119,0.0076149102088994,0.0360107812221534,0.3485111141430566,0.5000359064509986,0.0205244918101572,1.0,0.6900869719730754,0.3601396719667647,0.1999487856179058,0.9645848422823954,0.0117884279237596,0.3930140360586611,0.0324742730913596,0.0265388823119662,0.8567027420434992,0.0144410045370474,0.0443160510866695,0.0435032905421617,0.0541065839745919,0.0031415841091483,0.0348484091213757,0.487903033408292,0.2220794082420631,CCOC(=O)C(=O)Nc1cc(OC)nc(C)n1,2,2.174697473,CCOC(=O)C(=O)Nc1cc(OC)nc(C)n1
9003,0.4400440550249309,0.7427377372384562,0.00365407074566,0.3302548082452585,0.376227731859361,0.011719501361781,0.0123720162441061,0.0072497633910528,0.3527262651907458,0.3482413409572703,9.134120781371808e-05,1.0,0.4753149184320559,0.3559655990640004,0.2329009517349861,0.943769269308894,0.0,0.3751332662119865,0.0033153140209407,0.0,0.8535871567573017,0.0230495558237507,0.0063031550316024,0.1370634694369293,0.0239506741958061,0.0112819549522427,0.0347571645887331,0.4882212937073842,0.0,COc1ccc2ccccc2c1,2,1.545897466,COc1ccc2ccccc2c1
5081,0.5741374819458331,0.7395125099571938,0.0049367564678635,0.2716589631049981,0.4031948450902792,0.011719501361781,0.0109517248027986,0.0315426080321279,0.3544257042698066,0.3078272246665313,0.0282301094585504,1.0,0.5163128600218585,0.3572436214280882,0.1622586726033041,0.9500268141567062,0.0,0.5020928378969669,0.0044790862233077,0.0550633054280542,0.8533592082480337,0.020597102299143,0.0137265596561725,0.1040811203389783,0.0345428495674741,0.0136043388509295,0.0347525803296535,0.4882403661030939,0.0938833501532631,C[C@H]1[C@H](c2ccccc2)OCCN1C,1,2.623644543,CC1C(c2ccccc2)OCCN1C
6799,0.4404177096213224,0.9364570337507834,0.0189710801876521,0.2673301530864294,0.541769304844692,0.047792594482617,0.0123547436935982,0.0314314902980649,0.3524351893705816,0.3761396417118156,0.0287893285198262,1.0,0.5065110710926193,0.3563322924003574,0.2187561371083872,0.9455380987466638,0.0055595223406923,0.3753967426260033,0.0172123345485892,0.0996395881963079,0.8541232407023327,0.0422818729152641,0.0254752292294562,0.3801072977050463,0.145213076251479,0.0210400472566308,0.0347800387635189,0.4881771699236127,0.0,COc1ccc2c(c1)OC(C)(C)C(c1ccccc1)=C2c1ccc(OCCO)cc1,2,2.90578509,COc1ccc2c(c1)OC(C)(C)C(c1ccccc1)=C2c1ccc(OCCO)cc1
5224,0.5750448805929944,0.9366237184471194,0.0818939408935252,0.2537017339603282,0.6508021666089759,0.1330009476102445,0.0128197160921785,0.0863583648072441,0.3471196869354964,0.4537379377882323,0.1263910577221661,1.0,0.5951880370059838,0.3557213245850265,0.204521909121269,0.9426153486338812,0.0824177114341971,0.4122062080527426,0.0743018264758175,0.2675237294122053,0.8568351867099757,0.0988427282403874,0.0883222411343766,0.4282220828878232,0.7478765708643312,0.0312100654142435,0.0348833678335098,0.4878904951456005,0.0688308285281707,COC1/C=C\OC2(C)Oc3c(C)c(O)c4c(O)c(c5nc6ccccc6nc5c4c3C2=O)NC(=O)/C(C)=C/C=C/C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C,2,2.593,COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c5nc6ccccc6nc5c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C
10837,0.5741376972806254,0.9390979174114856,0.0153486806943922,0.2647534299559238,0.5208163955161191,0.0353011962482369,0.0114716413408019,0.0442556875891272,0.3491455335200957,0.44045031961014,0.0560031246466569,1.0,0.5256097276443032,0.3569774522656163,0.1814305663431338,0.9487073305732724,0.0055595223406923,0.4157868792796259,0.0139257556437563,0.0861669425935053,0.8565863388187044,0.0214787666855541,0.0264616007391255,0.2381818465718906,0.0345428495674741,0.0280121872908369,0.0348417412464376,0.4879379022610616,0.0487380645627852,CCCOC(C(=O)OC1CCN(C)CC1)(c1ccccc1)c1ccccc1,2,2.213061826,CCCOC(C(=O)OC1CCN(C)CC1)(c1ccccc1)c1ccccc1
7448,0.4428016029404558,0.9376385283744328,0.0220748629228607,0.0310054328025618,0.3817299574051684,0.0457856935472754,0.1357380087553404,0.018366848283712,0.3504899212363804,0.5277505391507177,0.0584224106444807,0.8283863909084491,0.5758704204240317,0.3619096757563487,0.1175405290102389,0.8697155687364112,0.007764696462892,0.5621092719251373,0.0235520195398789,0.0,0.8546027830579548,0.0,0.0317452375205938,,,0.0,0.1650834067261967,0.4881069042988232,0.0,CCCCOP(=O)(O)OCCCC,2,1.817503394,CCCCOP(=O)(O)OCCCC
4191,0.5752104160343603,0.9423360677640956,0.045487836259625,0.0312138330569888,0.5517075637064933,0.0679899123434873,0.1359439857688248,0.0442796434136854,0.3467568115415112,0.4498098482703406,0.0073150520623366,1.0,0.7247350016904025,0.357256285293127,0.2809741662360633,0.8449048562073153,0.021737402317164,0.3750885992273404,0.0544243099082271,0.0579415382563476,0.8567884537601376,0.0558488405052841,0.0713929795704219,0.246886634397836,0.156590172113268,0.0572186861676631,0.1745521122164848,0.4878739862840198,0.1209244230090551,COc1ccc(C(=O)OC2=C(C(=O)Nc3ccccn3)N(C)S(=O)(=O)c3ccsc32)cc1,0,4.19637518,COc1ccc(C(=O)OC2=C(C(=O)Nc3ccccn3)N(C)S(=O)(=O)c3ccsc32)cc1
7054,0.9965230311714148,0.936151904278868,0.0113541439854312,0.2272049389230675,0.428013959897197,0.032587057488373,0.2092539532293523,0.0101390340728975,0.353036643642713,0.5010594351183221,0.009205005846731,1.0,0.8128971106114149,0.3573617424492357,0.4529128634547715,0.9496931389110134,0.0119117249191058,0.5721389033510469,0.0103015391246565,0.0391341227807412,0.996616505958027,0.0540369905351968,0.0481099869187871,0.0406282829902864,0.1121733866326072,0.0130524573380165,0.5909140109591134,0.413188650823289,0.1601644067409327,FC(F)(F)c1nc2c(Br)cc(Br)c(Br)c2[nH]1,0,4.520002743,FC(F)(F)c1nc2c(Br)cc(Br)c(Br)c2[nH]1
11320,0.5736093124760229,0.7490858193055064,0.0195292860112037,0.2980366705098279,0.4839683639442903,0.0244962839219488,0.0660274844161832,0.0111961671869409,0.3491350755915636,0.3930507667363095,0.0103079165089854,1.0,0.6035284952504244,0.3559045586729721,0.2726653019199052,0.943462121638389,0.0,0.5588002738019012,0.0177187909699897,0.0468537340731906,0.8556474743348352,0.0411643434514773,0.0244606691807702,0.2589611363137747,0.1305731024668049,0.0158164410299893,0.2040017869239554,0.4880122646466122,0.0576712916148499,Cc1ccc(Cl)cc1NC(=O)c1cc2ccccc2cc1O,3,1.697882038,Cc1ccc(Cl)cc1NC(=O)c1cc2ccccc2cc1O
7134,0.5741428619107272,0.7676880481714959,0.0132425424097864,0.3126237990061207,0.4601019853749473,0.0109284999221816,0.0128071905822504,0.0138029579361154,0.3490755760261643,0.4324286203654386,0.0103079165089854,1.0,0.5543853131158842,0.3556087799225355,0.2317462812174635,0.9419336847076408,0.0,0.3882292507436712,0.0120148704225857,0.0860024547050709,0.8559026928181791,0.0365673431398257,0.0197752164006524,0.2169379029206257,0.108417631455319,0.0137868333695127,0.0348164423240542,0.487968020335649,0.0685353045217325,CCN(C)c1cc(=O)c2c(ccc3ccccc32)o1,2,2.500546917,CCN(C)c1cc(=O)c2c(ccc3ccccc32)o1
5758,0.5749824249612232,0.7556620629362257,0.0209426156495575,0.2957026553406591,0.4852351077283131,0.0244962839219488,0.0660679527758043,0.0303901024125417,0.3490906958691032,0.4258796912182374,0.0092811500413886,1.0,0.6871503202913599,0.3569973953354271,0.2927316593753938,0.948774543125359,0.0120451064714214,0.516084445785483,0.0190010955263016,0.1234549519443401,0.8556537506629192,0.0267467074888408,0.0374090367594143,0.2225136479124791,0.1603282347375736,0.0112819549522427,0.2040105797131757,0.4880109918775571,0.1187817910952435,CN1C(=O)C(O)N=C(c2ccccc2Cl)c2cc(Cl)ccc21,3,1.525291053,CN1C(=O)C(O)N=C(c2ccccc2Cl)c2cc(Cl)ccc21
13128,0.4422701343664172,0.7109281329774112,0.0104119242265286,0.2851343288620932,0.421075448611924,0.0235816948864559,0.0111632397627123,0.0127756549743119,0.3491217735617981,0.3910575297175462,0.029998971518738,1.0,0.4883884173433666,0.3570792310126429,0.1759711088181602,0.9492275150027,0.0,0.4149134222424967,0.0094466694204486,0.0280895348853616,0.85651819920047,0.0063445084526332,0.0123890531983637,0.0973208763991128,0.0105601190229257,0.0069812980203296,0.0348392885711923,0.4879543110447117,0.0,CC(C)CC(=O)OC/C=C/c1ccccc1,3,1.64,CC(C)CC(=O)OCC=Cc1ccccc1
5923,0.4403672182027032,0.938684058240882,0.0182703537283002,0.0254194882880554,0.4620311797009541,0.0509065519674674,0.6411535832678541,0.0433330759204663,0.3538139545146597,0.4041314757203861,0.0966981773186615,1.0,0.6121723106584305,0.3673770553495865,0.2006271926343361,0.4901495624949247,0.0424872005136696,0.4409424274212388,0.0165765701047035,0.0,0.8541538513530682,0.0,0.0687886661649397,,,0.0,0.1399758508976551,0.4883120920652255,0.0,C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1,3,1.569067016,C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1
10639,0.5761652563285715,0.7693598480506447,0.0107088422177794,0.2922272718255518,0.5028515320903282,0.011719501361781,0.012458825407033,0.0169048054301649,0.3524409750789517,0.3743345244724912,0.0294397524574623,1.0,0.5272917723072206,0.3559216682028527,0.2284946767059433,0.9436526819756896,0.0,0.3750948553255193,0.0097160611339595,0.0743337573449488,0.8535883037937193,0.0695573206604232,0.0208105842491254,0.2968098617723775,0.1390618153400149,0.0283510004633302,0.034757202309097,0.488221112851806,0.1138787307451421,COc1ccc(-c2nc3c4ccccc4ccc3n2C(C)C)cc1,3,1.324,COc1ccc(-c2nc3c4ccccc4ccc3n2C(C)C)cc1
7994,0.4403878368785245,0.7402959737881026,0.0109622122369801,0.2699872965722483,0.4340151521720612,0.035158504085343,0.1358647156206567,0.0262213534512183,0.3491069348978918,0.3831944116867481,0.0103079165089854,1.0,0.5857569288241865,0.3570605735499737,0.2042503613802923,0.8452625044134009,0.0,0.3761474058647017,0.0214723155115748,0.0,0.853958086965671,0.0126890169052664,0.0247847591779409,0.126759075436381,0.0305022958324329,0.0052359735152472,0.174512157873003,0.4881693287305222,0.0,CCOC(=S)/C=C/c1ccc(OC)c(OC)c1,2,2.411,CCOC(=S)C=Cc1ccc(OC)c(OC)c1
10761,0.140398033801077,0.7398348053257682,0.0,0.3018083407619503,0.3432561118085585,0.0,0.0112329549831848,6.257541731269304e-05,0.6254041297101935,0.2842695121594379,0.0379892600421372,1.0,0.3873564029143604,0.3570067737874013,0.1809234499130523,0.9488740780896072,0.0,0.5844931912369027,0.0,0.0,0.5931649283245846,0.0207210778369684,0.0,0.1109708116364688,0.0145070877644708,0.0196494396702353,0.0027782134138496,0.7854298089554541,0.0,c1ccc2c(c1)CCCC2,2,1.664885132,c1ccc2c(c1)CCCC2
12273,0.5771445001207123,0.7619060168642751,0.0253013717611195,0.2804708385930525,0.462819840651677,0.0118621935246749,0.007875311793331,0.0323815520733954,0.3418451922946188,0.4121717839361341,0.0565618769293382,1.0,0.6264152217191581,0.3599162692515114,0.2121642649043107,0.96398043202278,0.0,0.4831595728070063,0.0229557658806414,0.0550633054280542,0.8546175182151522,0.0809443283023551,0.0409438591443153,0.1573127131060223,0.0538432400152696,0.0629845017522073,0.0348050726856131,0.4880206751097687,0.3485270310741949,O=CN(c1ncnc2c1ncn2CC1CC1)C1CC1,2,2.711464718,O=CN(c1ncnc2c1ncn2CC1CC1)C1CC1
493,0.4407664518602143,0.9352000363109032,0.0153170094419921,0.2731653848023896,0.3223832104147361,0.0360730931208359,0.0055966131437296,0.0306027962478323,0.3526261507665249,0.3235787016768674,0.0380708090083559,1.0,0.5372881108321136,0.3622017839650766,0.1227423945211071,0.9740197889243464,0.0057442031551818,0.513274906948485,0.0138970205276485,0.0,0.8545231580523546,0.0280060152582044,0.0187938815101424,0.0258174941318504,,0.0200455430302252,0.0347876810089885,0.4881663472920473,0.0,CC1(C)OCC(CO)O1,3,1.275998704,CC1(C)OCC(CO)O1
3591,0.4399216951811007,0.7164137461360603,0.00365407074566,0.2273630214816465,0.4144648002069206,0.011719501361781,0.2091794135650411,6.257541731269304e-05,0.3527255839576369,0.3425499410229536,0.0079563511974523,1.0,0.5403395918664424,0.3572643612772668,0.2680389240293795,0.9500431468792188,0.0,0.4115127887087833,0.0033153140209407,0.0233178474462912,0.8539572129625684,0.0167050473711174,0.0126098447622612,0.1458438076181842,0.017271424783737,0.0130272794573251,0.5908965424645438,0.4882403415424492,0.0,BrCc1cccc(Oc2ccccc2)c1,2,2.053567257,BrCc1cccc(Oc2ccccc2)c1
6541,0.5815843031017558,0.7610991809509418,0.0464498505512777,0.2668335842000973,0.5381769725093904,0.071063684859114,0.0112012590371953,0.0495970892244164,0.3471805484158804,0.4316413826361282,0.0586969588307505,1.0,0.6200846746618404,0.3571115293641069,0.1954343244361797,0.9494241147100028,0.0284849570395395,0.4117258484298313,0.0421436396616439,0.1599812007218193,0.9952022835147524,0.0233419171272157,0.0557730378417367,0.1942295793422095,0.2444988989670204,0.0101017490821426,0.0349668610595741,0.485283126478804,0.0839528158002446,COCCOC(=O)C1=C(C)N=C(C)C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,2,2.184205977,COCCOC(=O)C1=C(C)N=C(C)C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1
895,0.442271981950548,0.7089577798796751,0.0104119242265286,0.2839655552181939,0.4821758381043083,0.0235816948864559,0.0076007225047715,0.0122672651412479,0.3490867030459705,0.3898690775780126,0.1826072906348929,1.0,0.4240821801521621,0.3607148286395597,0.1007943731798008,0.967009958442504,0.0,0.4110544742689997,0.0094466694204486,0.0280895348853616,0.8565472741255182,0.0,0.0122085531474745,0.0800149847678276,0.0054472599535678,0.0,0.0348393362390812,0.4879542207692867,0.0,CC(C)CCCCCCCCCCCCCCC(=O)OC(C)C,2,2.074479046,CC(C)CCCCCCCCCCCCCCC(=O)OC(C)C
2317,0.44260150068875,0.7087223625279523,0.0208238484530572,0.3009039266955159,0.4908378257644864,0.0471633897729119,0.0086217721299636,0.0254887345313112,0.3488618910454466,0.4335593905630841,0.1342182483131277,1.0,0.4796836786201938,0.3593532968106994,0.1236183824113025,0.9601410770338192,0.0118500928581839,0.4131507815513721,0.0188933388408972,0.053162224019951,0.8568351773077185,0.0,0.0248864107358625,0.0832847779961059,0.0048356959214902,0.0,0.0348578108556268,0.487863522712546,0.0,CCCCCCCCOC(=O)/C=C\C(=O)OCCCCCCCC,3,1.379833874,CCCCCCCCOC(=O)C=CC(=O)OCCCCCCCC
845,0.573247484451439,0.94098361470281,0.0238167818048654,0.0309093368055847,0.3729213191785103,0.0208265225705754,0.1359829986566516,0.0148958639436175,0.3457623335513076,0.3883009182013375,0.0073150520623366,1.0,0.7947009769636887,0.3574413173988585,0.2582532939122152,0.8447499759281437,0.0097643157379881,0.5185878843699591,0.024618810725382,0.0273674705566632,0.8550184316787077,0.0149541498338411,0.0299124037640006,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.2040017854807002,0.4879909871768492,0.0912863958575219,CS(=O)(=O)c1ccc(N)c(Cl)c1,3,1.335438896,CS(=O)(=O)c1ccc(N)c(Cl)c1
580,0.4422986141649323,0.7268792828802723,0.0184207921772006,0.285473407546965,0.2764992474443263,0.0362157852837298,0.0058355207156931,0.0241081754330358,0.3491357894269348,0.4297175473085611,0.0185727532186544,1.0,0.5947473808084303,0.3619909032344621,0.1764063081929579,0.9729556844485168,0.0119837555257806,0.4132963967400939,0.0167130619062157,0.0280895348853616,0.8565194405324302,0.0103605389184842,0.0180157122952358,0.0307023477131375,0.0145070877644708,0.0109716951248483,0.0348411807637348,0.4879406674757911,0.0,O=C1OCCC1O,2,1.5694883590000002,O=C1OCCC1O
11031,0.5740792078893697,0.9379894885578794,0.0219956847918604,0.2565983612504245,0.5205763683041412,0.0235816948864559,0.0126029460572283,0.0441928857913205,0.3473257578912714,0.3572117130564541,0.0474637397507181,1.0,0.5279591666684028,0.3558360226533069,0.1764918894983311,0.943146851136412,0.0053748415262029,0.4960594579582015,0.0199565381368868,0.0572634389105794,0.8556569799895644,0.02720462478391,0.0254139077936358,0.2623972067505952,0.0531290427330158,0.0212165161981425,0.0348069297497392,0.4880098391568347,0.0910038699286915,CC(C)=CCC(CCN1CCOCC1)(C(N)=O)c1cccc2ccccc12,1,3.316106637,CC(C)=CCC(CCN1CCOCC1)(C(N)=O)c1cccc2ccccc12
12180,0.6024065132770418,0.7459730373903463,0.0451434113897741,0.2900093949498837,0.4534441527247934,0.0359051807737709,0.0106949687918359,0.0300891450097819,0.3468507077943461,0.4523604278853471,0.0192231771562905,1.0,0.7103135203946972,0.3574274426486957,0.2271578901551323,0.9510177791107932,0.0224875988884917,0.5250101366550571,0.040958316122196,0.0573707352497811,0.9952015027097116,0.0094099417609976,0.0491648642038394,0.0716228082723558,0.057990000852459,0.0060459814369954,0.0349611448550114,0.4852861235138778,0.2611545851764561,CNC(=O)C(N=Nc1ccccc1[N+](=O)[O-])C(C)=O,2,1.87793216,CNC(=O)C(N=Nc1ccccc1[N+](=O)[O-])C(C)=O
10861,0.4422704353294699,0.7069587368864015,0.0104119242265286,0.3202541489172326,0.3318543912398896,0.0235816948864559,0.0088271035441067,0.0127756549743119,0.3473369161609428,0.3914731892605053,0.0394734512273189,1.0,0.499055807033069,0.3591705996720771,0.1308306214778949,0.9594537934742864,0.0,0.4103316681984739,0.0094466694204486,0.0302896683678868,0.8565170315816049,0.0,0.012045256857791,0.0173136086378748,,0.0,0.0348392759698851,0.4879543779336458,0.0,CCC=CCCOC(C)=O,2,1.5507249369999998,CCC=CCCOC(C)=O
3036,0.574612413123418,0.7266696626764749,0.0128031037827352,0.2795762043704551,0.3981540603073145,0.0118621935246749,0.0072293679283539,0.031468963161121,0.3490549722832346,0.3862011113200265,0.0753279598151849,1.0,0.519101302688643,0.3607954100112917,0.1134247757758551,0.9674409857557053,0.0,0.5107476397900349,0.0116161706865896,0.0880952918483943,0.8556552552813593,0.0,0.0190201869668218,0.0621211573391184,0.0072535438822354,0.0,0.0348052166261474,0.4880204880331934,0.178000306688257,CN(C)C(=O)NC1CCCCCCC1,2,2.121253355,CN(C)C(=O)NC1CCCCCCC1
11926,0.5747600536506698,0.7629589697269602,0.0179457233911993,0.2774792157479137,0.4683657592275412,0.0235816948864559,0.0103298826142723,0.0491058313010242,0.3491562630026949,0.3432839824804025,0.0489479309358998,1.0,0.5506561545251871,0.357943924140514,0.1575601508777751,0.9533932712494916,0.0,0.4960718994744328,0.0162820351645983,0.1859424122701616,0.8556555056335596,0.05843181304341,0.02675954837466,0.1708182825898732,0.1206974001869901,0.0376102127580125,0.0348067929858112,0.4880103405962281,0.132988438064682,CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2,1,3.024866105,CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2
3782,0.5957512866006953,0.7617286153871874,0.0170510105108968,0.1126456273227939,0.495532933997122,0.0,0.1358737321875776,0.0207616073826925,0.3526530018484495,0.359698150995677,0.039656327758634,1.0,0.6494474701613395,0.3571806412245119,0.2703413961425507,0.8450228486804156,0.0,0.5158739320212182,0.0256137641206156,0.0919866325721348,0.7354560047819534,0.0668189307517584,0.04077006703158,0.2142761324310205,0.1544528107424154,0.0486139343759744,0.2040017895376162,0.5276570872381322,0.22889963307832,CCc1cc2c(s1)-n1c(C)nnc1CN=C2c1ccccc1Cl,2,1.989927119,CCc1cc2c(s1)-n1c(C)nnc1CN=C2c1ccccc1Cl
3304,0.5815751123048141,0.7326007604542437,0.0238365763376155,0.3428666371640217,0.3726149874709692,0.024042987249096,0.0109611854225747,0.0108856727055267,0.3468508420700096,0.4248747556701664,0.0103079165089854,1.0,0.6625478171066528,0.3572133201681818,0.2504344434186505,0.9498890599648236,0.0048868076169572,0.5244125361540282,0.0216267667606544,0.0774165134533735,0.9952009502486704,0.0084593446035109,0.0237065901041138,0.0832281087273516,0.0239506741958061,0.0060459814369954,0.0349597691866367,0.4852873712490416,0.1049394464210705,CC(=O)c1cccc([N+](=O)[O-])c1,2,1.7059899580000002,CC(=O)c1cccc([N+](=O)[O-])c1
10232,0.4434926585483061,0.9602402899502298,0.0350402818741463,0.0313514423579597,0.4384540716245204,0.0558148956936112,0.1359165457371131,0.0296653927846306,0.3456643728622525,0.4471952138600071,0.0267870399454965,1.0,0.6566773582712002,0.3569773848899068,0.2606338539507836,0.8462226996058483,0.0326088793126648,0.526708136863861,0.0348018174960938,0.0767670325442437,0.8559417603818593,0.0254306448924141,0.0356054374901035,0.1159587834515486,0.0575264994862477,0.0108555302191514,0.174551690995669,0.4878884620079462,0.0,CC1(S(=O)(=O)O)CC(=O)c2ccccc2C1=O,2,1.751395609,CC1(S(=O)(=O)O)CC(=O)c2ccccc2C1=O
730,0.5743210904271676,0.7024466308562987,0.0012826857222035,0.432167626146678,0.1611874666934929,0.0,0.0003263534015296,0.026388979390644,0.3513009997544082,0.1664669353517141,9.134120781371808e-05,1.0,0.4442833859943725,0.3669241918997685,0.0583940575259331,0.998520800057564,0.0,0.5259023784677658,0.001163772202367,0.0,0.7117273299226334,0.0,0.006200115923679,,,0.0,0.0175288609932335,0.5355176873412809,0.2917641738698967,CN(C)C,2,1.985634443,CN(C)C
13240,0.6057677551837701,0.7299560718719815,0.021481026940359,0.3485606529150593,0.4118268675358022,0.0235816948864559,0.0109158352172366,0.0325962518976691,0.3490250379110882,0.419003218878146,9.134120781371808e-05,1.0,0.6475142568860818,0.3572465955055824,0.1934751128207452,0.9500541668075948,0.0,0.4098055639726947,0.0194895925001346,0.0616637058756298,0.8565217844315378,0.0094099417609976,0.0317352976611794,0.0912074114891395,0.0190096627068851,0.0060459814369954,0.034840637986417,0.4879502654886942,0.2482761023728766,COC(=O)c1ccc(/N=N/N(C)C)cc1,1,3.6,COC(=O)c1ccc(N=NN(C)C)cc1
5700,0.5740631065913011,0.9378665556639384,0.0221065341752607,0.0157046917994088,0.4906992855320223,0.0461088476255224,0.1437063700214729,0.0416927515352934,0.3489242325067526,0.3997476065754611,0.0284541076619934,0.877719394597678,0.7802158046285828,0.3570662153158416,0.2487274882927216,0.8235001291076315,0.0109853521286001,0.530558096364984,0.0441946085738402,0.0,0.855896488584886,0.0542307198716745,0.0580783573620809,0.1352762783694965,0.0823457121221682,0.0215504554975786,0.2040017929402123,0.4879716171930643,0.0606066977327558,CCOP(=S)(OCC)SC(CCl)N1C(=O)c2ccccc2C1=O,0,4.481391908,CCOP(=S)(OCC)SC(CCl)N1C(=O)c2ccccc2C1=O
1826,0.3457958292858401,0.7246571492015503,0.0,0.0945665306040362,0.3502531781879477,0.0,0.139072427717956,0.0155273405588889,0.352423959594647,0.3207177428842432,0.0433419268495189,1.0,0.6693524448457749,0.3619173584350806,0.2418872078592096,0.8350341485629768,0.0048004116184471,0.6989306809093677,0.0181749609382015,0.0251673370741379,0.4418999408144663,0.0,0.0299864722559749,0.0176257088636544,0.0145070877644708,0.0,0.2040224905284214,0.7932783220351292,0.0,CCCCSSC(Cl)C(Cl)Cl,1,2.7052597260000004,CCCCSSC(Cl)C(Cl)Cl
7184,0.4423352009905166,0.9381474372433732,0.0171697777073972,0.2416354404388595,0.5365670213484683,0.0354438884111308,0.0110925172278999,0.0181134609416756,0.3488796073025694,0.4188929537011905,0.1053272617810641,1.0,0.477895763597145,0.3572673721380399,0.1820793219342155,0.9501184640192144,0.0,0.4168648074269286,0.0155780248199565,0.0798683376910345,0.8566119332978397,0.0889285183350553,0.0185993361713243,0.3512551642108386,0.1071826843012716,0.0833172668906776,0.0348439744120617,0.4879130557518187,0.0,CC12CCC(=O)CC1=CCC1C2CCC2(C)C(OC(=O)c3ccccc3)CCC12,1,3.049814767,CC12CCC(=O)CC1=CCC1C2CCC2(C)C(OC(=O)c3ccccc3)CCC12
12618,0.9956566123091884,0.7621965632345415,0.029470100358281,0.293200633280389,0.4236829665052096,0.0461635487443613,0.066068926578371,0.0250010722758445,0.3490045660068523,0.457610969292769,9.134120781371808e-05,1.0,0.8748470906104068,0.3586165410049707,0.2882323907694537,0.9565901541167025,0.023371934443389,0.4080253534813391,0.0267380255383344,0.0,0.995194559454414,0.0187708746906008,0.0485483531024669,0.0276797269807246,0.0947899944149648,0.0030418257338603,0.2040105757985801,0.4132595633722435,0.1469297559314712,COC(=O)COc1nc(F)c(Cl)c(N)c1Cl,3,1.633898025,COC(=O)COc1nc(F)c(Cl)c(N)c1Cl
4549,0.5740617712724798,0.93785787335032,0.0221065341752607,0.01572372848,0.4118678120976242,0.0461088476255224,0.1437061154318416,0.0372739135152999,0.3489039719427138,0.3787349981190484,0.0190403006249754,0.8910132702759934,0.8040587536839615,0.3619772360606222,0.2230505287015723,0.8235012186161806,0.0056513233957859,0.5261808217647076,0.0441946085738402,0.1183863441016256,0.855887905246572,0.0246523367723394,0.0509511927496282,0.0487920064683835,0.0072535438822354,0.0185381436603014,0.1749161514628099,0.4879716182698976,0.090794581219602,COP(=S)(OC)SCN1C(=O)CCC1=O,0,4.58511251,COP(=S)(OC)SCN1C(=O)CCC1=O
11346,0.4426077382803377,0.935201914463846,0.0208238484530572,0.2602489188968751,0.6030673796315201,0.0471633897729119,0.0093560512958374,0.0254887345313112,0.3488704733455968,0.394486667494147,0.3062430742527653,1.0,0.43374047602953,0.3591371986836408,0.1129907857044932,0.9592939945746712,0.0,0.4107318191467898,0.0188933388408972,0.0798683376910345,0.8568365232839826,0.0,0.0248202636031254,0.0977119323034092,0.0024178479607451,0.0,0.0348580183408697,0.4878635337449282,0.0,CCCCCCCCC=CCCCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCCCC=CCCCCCCCC,2,2.350422991,CCCCCCCCC=CCCCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCCCC=CCCCCCCCC
3047,0.5769890131900091,0.7521769170331002,0.0199924780775549,0.1188466258843033,0.5154987547665175,0.0126340903972739,0.1356458252794637,0.0428123266930451,0.3253616676630194,0.3522207295345935,0.051969134344862,1.0,0.5891788417217579,0.3572154088697555,0.2185905303465936,0.8492502846032316,0.0,0.494074768022703,0.0272265225121675,0.1287282604023039,0.7231119015413816,0.0479279837951044,0.0336015215909841,0.2916313408492874,0.0603941557784605,0.0327824671368452,0.1745017021002999,0.4883120196508016,0.1504305577886068,N#Cc1ccc2c(c1)N(CCCN1CCC(O)CC1)c1ccccc1S2,1,2.966292662,N#Cc1ccc2c(c1)N(CCCN1CCC(O)CC1)c1ccccc1S2
9207,0.5740571106535535,0.7569779886214236,0.0116946099487321,0.2859491323276035,0.4544438730587422,0.0235816948864559,0.0660245835125642,0.0254609426544557,0.34901054271131,0.3657471863507456,0.0409576424125007,1.0,0.5792850205469687,0.3569950129177547,0.1700699532870398,0.9488613799281176,0.0,0.5114587193255058,0.0106104416228156,0.0,0.8556632551817424,0.0154168328399009,0.0254242208504372,0.1299513547854618,0.0513482606910341,0.0052359735152472,0.2040017847897871,0.488010128801741,0.072738908625131,Cc1cccc(C)c1N(COCC(C)C)C(=O)CCl,2,2.203812503,Cc1cccc(C)c1N(COCC(C)C)C(=O)CCl
6759,0.5743336502767866,0.7525992570018195,0.0287020724875789,0.3101490374814599,0.5420286166171489,0.058740198971799,0.0109323537969699,0.0724957298734991,0.3491025466338121,0.4644463746170551,0.0095658209163945,1.0,0.5981858169854103,0.357413282133489,0.1793916855920466,0.9507865225155768,0.006048062309157,0.3767521271902959,0.0260411989727195,0.2211172952997501,0.8565866006222753,0.0284042631115519,0.0530793462304644,0.1654245509132037,0.0550477306980471,0.0223985506846682,0.034847242976165,0.4879205952716748,0.1311701715017841,COc1cc(NC(=O)OCCCN2CCN(c3ccccc3)CC2)cc(OC)c1OC,2,2.678737848,COc1cc(NC(=O)OCCCN2CCN(c3ccccc3)CC2)cc(OC)c1OC
13141,0.4422529838416023,0.7109410799979425,0.0147667214315406,0.3579633789380032,0.3554031574933864,0.0244962839219488,0.0111538901602161,0.0112589689847476,0.3473626400544834,0.4169646056816321,9.134120781371808e-05,1.0,0.5369683939207525,0.3570777426314108,0.2400777004022874,0.9492153398936666,0.0059250464290919,0.5864930380066934,0.013397747885275,0.0265811120099755,0.8556555060593595,0.0063445084526332,0.0112586116587203,0.0786103639653104,0.0048356959214902,0.0069812980203296,0.0348385475166139,0.4879530298538144,0.0,O=C(O)/C=C/c1ccccc1,2,1.773,O=C(O)C=Cc1ccccc1
11575,0.5734048104306735,0.7518559107995889,0.0206021496862566,0.2945158465674692,0.3404179848404487,0.0,0.0660688531581832,6.257541731269304e-05,0.354292941139341,0.3519377813913654,9.134120781371808e-05,1.0,0.7058237977752084,0.357412479937446,0.2836547047384711,0.9506633974769146,0.0,0.6333310287855309,0.0186921930281424,0.024880933399369,0.6012370711267074,0.0195360195360195,0.0231950211354108,0.0659836393778577,0.0512502846513989,0.0045344860777466,0.2040105704512833,0.5357253924771337,0.2183295071185122,Nc1cc(Cl)c(N)c(Cl)c1,2,2.402958642,Nc1cc(Cl)c(N)c(Cl)c1
12940,0.575522073237795,0.747284272930245,0.0876145608582909,0.2522471781967889,0.5115205214097424,0.1111057386318805,0.0072945579303302,0.1047352355787649,0.347220190090218,0.4599133365582913,0.1099429241165254,1.0,0.6617737714586562,0.3607228789937793,0.1572545323391679,0.9667612913988748,0.0723658404672386,0.5171954699322228,0.079492106822794,0.0,0.855697462514955,0.0352573939755675,0.0723555728556063,0.048214594939531,0.2623530217901334,0.0150426066029903,0.0348604119063904,0.4879044324983215,0.1328686312449823,C[C@H]1O[C@H](OC2[C@@H](O)[C@@H](O)C(O)[C@H](O)[C@H]2O)[C@@H](N)C[C@@H]1N=C(N)C(=O)O,3,1.236635725,CC1OC(OC2C(O)C(O)C(O)C(O)C2O)C(N)CC1N=C(N)C(=O)O
7739,0.441472489121455,0.7420143317378066,0.0793879530473683,0.2581720967368529,0.4881126110813151,0.1371458162990273,0.0067273749519722,0.1222797395837518,0.3524254190977836,0.3838914977947587,0.0814282801144225,1.0,0.5799911525000705,0.3613546234872625,0.1405974807186654,0.9697749860154538,0.0743867502427418,0.522032377207764,0.0720281604137856,0.0,0.8541044960971407,0.0176028829360802,0.0655883214381619,0.0930054655293902,0.1861136730584806,0.0057002059640366,0.0348396068185134,0.4881228463573084,0.0,OC[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO,3,1.097620727,OCC(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO
6236,0.5741370253052185,0.7374279965945995,0.0049367564678635,0.2804993589673316,0.4764962010627718,0.011719501361781,0.0113803213570334,0.0315426080321279,0.3548429159899803,0.3200897098968707,0.0370541652294952,1.0,0.4911990042104545,0.35703856253023,0.1853956798519361,0.949017909291898,0.0,0.5053275716186325,0.0044790862233077,0.0572634389105794,0.8534787809335226,0.0228668157037336,0.0139262585620858,0.2390298640212438,0.0479013483916122,0.0280121872908369,0.0347526234506133,0.4882403179891844,0.0627576618966409,CN1CCC(OC(c2ccccc2)c2ccccc2)CC1,2,2.605467127,CN1CCC(OC(c2ccccc2)c2ccccc2)CC1
144,0.996523135860332,0.9361515611411112,0.0207723826679071,0.2758481258837348,0.4279112824602865,0.032587057488373,0.0660272748287292,0.0101390340728975,0.3253571597759785,0.5010402081873837,0.009205005846731,1.0,0.7776556733672293,0.3571442620349938,0.3693898951880057,0.9496491374180344,0.0119117249191058,0.5134937047379486,0.018846644277222,0.0,0.9966167660733024,0.0486109369190153,0.0422104978192029,0.091395525355323,0.071686106072974,0.0141305353580117,0.2040017850437254,0.4131885854937793,0.2284908371303395,N#Cc1cc(Cl)c2nc(C(F)(F)F)[nH]c2c1,0,5.010001206,N#Cc1cc(Cl)c2nc(C(F)(F)F)[nH]c2c1
3878,0.4422710502546541,0.7284167399634958,0.0104119242265286,0.2187778470258103,0.4773406878171368,0.0235816948864559,0.4200408281573453,0.0127756549743119,0.3491172963263861,0.3898346061973826,0.1050527135947942,1.0,0.5020154261049309,0.3572034159445332,0.1646357242793935,0.8653134126369842,0.0,0.409840207275386,0.0094466694204486,0.0437082150698597,0.8565185694204573,0.0115556796277628,0.0179967923941238,0.1579844882629872,0.0177216288818065,0.0060459814369954,0.9999563739900794,0.4879542342791076,0.0,CCOC(=O)CCCCCCCCC(C)c1ccc(I)cc1,2,2.297231973,CCOC(=O)CCCCCCCCC(C)c1ccc(I)cc1
8773,0.5769654448720278,0.5012734680289649,0.0174271066331479,0.3465067132082862,0.1572283478293697,0.0126340903972739,0.0039019175995277,0.0119034857091006,0.3252070566024866,0.3517258343462457,9.134120781371808e-05,1.0,0.7179401516282651,0.3632471354721081,0.1905730330071548,0.9808647501615816,0.0,0.5126598090632786,0.0158114976383326,0.0,0.7230324704011593,0.0,0.0110001057902603,,,0.0,0.034735293811316,0.4883122757138494,0.2588207073773828,N#CCO,0,3.677089627,N#CCO
2470,0.5742295563860689,0.7534099580900142,0.0012826857222035,0.1188464354635281,0.4775380628692035,0.0,0.1356458031222447,0.0258805895575799,0.3529452430978972,0.3308115782621191,0.0240132426254404,1.0,0.5596781835603963,0.356630785572557,0.2414652872328082,0.8492480234869698,0.0,0.5311749161891319,0.0102512526714678,0.093437622165546,0.711773938226408,0.0371736946416359,0.0194835171023177,0.2688513163995793,0.1055262482315027,0.0196123378044178,0.2040017886397898,0.5355400039770971,0.0593359735620072,CN(C)CC/C=C1\c2ccccc2Sc2ccc(Cl)cc21,1,3.198,CN(C)CCC=C1c2ccccc2Sc2ccc(Cl)cc21
1137,0.5736097548678398,0.7623869918970825,0.0195292860112037,0.2923172696869907,0.5266473083076055,0.0244962839219488,0.0660697791492401,0.0111961671869409,0.3490871188890006,0.3812835776670755,0.1626416874388703,1.0,0.5374050677702518,0.3572047302884482,0.1519262762450803,0.9495433356451412,0.0,0.5519845084394968,0.0177187909699897,0.0500623355591832,0.8556427315946203,0.0176028829360802,0.0301889037492539,0.1590076430095683,0.1035216651109652,0.0039269801364354,0.2040105850882179,0.4880121965036218,0.0435183989682015,CCCCCCCCCCCCCCCC(=O)Nc1cc(Cl)c(CC)c(Cl)c1O,3,1.851909565,CCCCCCCCCCCCCCCC(=O)Nc1cc(Cl)c(CC)c(Cl)c1O
6270,0.442930929849942,0.710289079263934,0.0171697777073972,0.3160801552613358,0.3512568996112948,0.0354438884111308,0.0060905890665555,0.012131138249959,0.3489071412869302,0.4064037403928193,0.0584224106444807,1.0,0.5305693726656868,0.3618522250626953,0.1372206048099055,0.9723272285770148,0.0118500928581839,0.4762311860589538,0.0155780248199565,0.0561790697707233,0.8573305527845237,0.0,0.0180332881455865,0.0466574788514509,0.0072535438822354,0.0,0.0348666713954609,0.4879425184552307,0.0,CCCC(=O)OC(=O)CCC,3,1.255209368,CCCC(=O)OC(=O)CCC
3792,0.9958090180010376,0.9599849007923412,0.0368415843544013,0.2341220120168214,0.5546287572728705,0.0941562755597084,0.0108324938226304,0.0645802474695182,0.3488601721112333,0.3812961843748086,0.1216707577981055,1.0,0.5933521528380961,0.3575751017309654,0.1866734623075566,0.951581383551049,0.0757101557965696,0.5173049158152228,0.0334261238124315,0.0732679372434588,0.9952905146507252,0.1541832013503885,0.0487638832856246,0.224065905022148,0.118416854051197,0.0846477019788643,0.0608378272052737,0.413207907373803,0.0,CC1(C)OC2CC3C4CC(F)C5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1,2,2.053552834,CC1(C)OC2CC3C4CC(F)C5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1
9479,0.5735984504735876,0.7282935649989302,0.004762564579663,0.290938448221318,0.3564702122510518,0.0,0.0109465798981996,0.006678571760182,0.3526738895176669,0.2892153204044274,0.0294397524574623,1.0,0.4554610625132194,0.3572400909368354,0.1494813004084573,0.9500227396924836,0.0,0.6041136540719356,0.0043210430847147,0.0264315859727644,0.5763298160239729,0.0051802694592421,0.0063941803576168,0.0716843065406138,0.0145070877644708,0.0069812980203296,0.0174592292521121,0.5356920142924316,0.1094168837885027,CCNC(C)c1ccccc1,1,2.617574009,CCNC(C)c1ccccc1
4053,0.440516455628396,0.9378564568539156,0.00730814149132,0.0157234296036841,0.3671619734446011,0.0223844605761725,0.1437065544011525,0.0318833723143558,0.3513586776932793,0.3735895876056033,0.0103079165089854,0.9092213652595929,0.6857541524419879,0.3637785261188826,0.1801643281506763,0.8234999513257163,0.0056513233957859,0.5259378580927554,0.0398556060415581,0.1125419484791782,0.8535435525187904,0.0,0.0382861563143955,,,0.0,0.1749165772761308,0.4882538120080848,0.0,CCSCCSP(=S)(OC)OC,1,3.483083414,CCSCCSP(=S)(OC)OC
3883,0.5815865730087235,0.7482960648126085,0.0346127199667451,0.2808995554979102,0.466388619411645,0.0248148841216949,0.0111790629779225,0.0290327984186909,0.3473007822556777,0.4320694948044161,0.0670530004167799,1.0,0.6140660548947983,0.3570298518574665,0.1669540604267858,0.9490602644481876,0.0048868076169572,0.5245031175674455,0.031403890016343,0.132914707112154,0.9952011869503318,0.0258693373582543,0.0373537130678587,0.1787490739524381,0.0705467826163804,0.0123884463506175,0.0349594200086311,0.4852872696408189,0.1897930701878483,CC(C)NCC1CCc2cc(CO)c([N+](=O)[O-])cc2N1,0,3.969011874,CC(C)NCC1CCc2cc(CO)c([N+](=O)[O-])cc2N1
9135,0.4432620925036927,0.7524894483606568,0.0244779191987173,0.2944845189582571,0.5496403253557804,0.0588828911346929,0.066069850548796,0.0256768201472067,0.348879228188121,0.5463488472962844,0.1531672077302894,1.0,0.5506750514553385,0.3572513600489628,0.162536247168997,0.9497421409422652,0.0120347736726733,0.4141573282993096,0.0222086528618379,0.0,0.8575947818850557,0.0160413042753415,0.0432669376169424,0.1612415387991305,0.0911474096230867,0.0045344860777466,0.2040105885245676,0.4878115506331313,0.0,CCCCCCCCCCCCCCCCOC(=O)Oc1c(Cl)cc(C(=O)OCC)cc1Cl,3,1.906056014,CCCCCCCCCCCCCCCCOC(=O)Oc1c(Cl)cc(C(=O)OCC)cc1Cl
5765,0.5882356695462152,0.9365633113998424,0.0160810784061442,0.2572708774569373,0.5100776244569826,0.0237243870493498,0.0109493809467833,0.0120055346543455,0.3489249381299218,0.4013154758778312,0.0394734512273189,1.0,0.553179624021528,0.3574504482457595,0.2140433553490395,0.9510910306578718,0.0058740282821991,0.5283589365814396,0.0145902552037499,0.0,0.8558382750795989,0.0950259582816342,0.0270892361106391,0.2465282235878649,0.0874066037793479,0.1156484945055255,0.0348149801664837,0.4879708987326792,0.1138292785048962,CC1(C)CC1CC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,2,2.621200957,CC1(C)CC1CC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
727,0.4394267746792868,0.9352034302047252,0.008008867950672,0.266275945308925,0.4667111694130982,0.0126340903972739,0.0088853057884925,0.0108867060429725,0.3418057141537337,0.2675343615748375,0.1447093718005693,1.0,0.3990050353235254,0.3592211721526356,0.0979794389094112,0.9596494125334302,0.0055595223406923,0.6623563231011333,0.0072663924857671,0.0,0.7121629480349718,0.0,0.0056555768819374,0.1081430231460422,0.0086357123918685,0.0,0.0347353928851602,0.4883121863080278,0.0,C=CC(C)(O)CCCC(C)CCCC(C)CCCC(C)C,3,1.525138548,C=CC(C)(O)CCCC(C)CCCC(C)CCCC(C)C
9445,0.5771366492516308,0.7427807807638465,0.0318612799144876,0.341353801365035,0.3441204107962053,0.0,0.0076935768290595,0.0202154927284824,0.3548211336916068,0.399003759616607,9.134120781371808e-05,1.0,0.6176325084941635,0.3599554927125705,0.25304091594571,0.964100380737169,0.0,0.5518860262609306,0.0289075268044754,0.0,0.7205117363503044,0.0290312157572871,0.0326932446315352,0.0387262411977756,0.0239506741958061,0.0103389358634438,0.017782828462943,0.5351472441340898,0.6153896235789219,Nc1ncc2[nH]cnc2n1,2,2.271613479,Nc1ncc2[nH]cnc2n1
12513,0.5750396585051869,0.7324742031132293,0.024762960470318,0.118474536390963,0.4145033859835305,0.0244962839219488,0.1356452180010912,0.0333188965212399,0.3491615902968743,0.3690437909847814,0.0184810815636996,1.0,0.7116829072475819,0.358332152064886,0.2504831018334787,0.8493759291708894,0.0059970441622643,0.5386992697873527,0.0315547493759091,0.0793867077112034,0.8556382424249315,0.0167359490870049,0.031687477423817,0.1033273177591462,0.0426752498792811,0.0383227755680745,0.1745016964388718,0.4880125392392823,0.16752379436372,O=C1SCCC1/N=C(\O)c1cccnc1,2,1.693666382,O=C1SCCC1N=C(O)c1cccnc1
12177,0.5911485422416731,0.7272352206667233,0.0233456719254141,0.290809321968171,0.3353046878872304,0.0235816948864559,0.0660243122647887,0.0310327672259461,0.3418294270908296,0.4806855329960738,9.134120781371808e-05,1.0,0.804133144613544,0.3640289898474875,0.2043316813192456,0.982884711925378,0.006048062309157,0.4259562202513476,0.021181372460983,0.0257235867297421,0.858639071452506,0.0,0.0364334067546256,0.0105399478433887,,0.0,0.2040017814842032,0.4858757392567099,0.2484650750943486,COC(=O)N(CCCl)N=O,0,3.920551146,COC(=O)N(CCCl)N=O
4492,0.5958569389493367,0.937860613644831,0.021120766444308,0.0157232850055954,0.4537136863389239,0.0223844605761725,0.143706215805744,0.0233071174122857,0.349027433930932,0.4145019394204205,0.0488872582643369,0.8912332644994186,0.7373411184504227,0.3589556648215465,0.1932587277185739,0.8235013994907793,0.0056513233957859,0.4898866339913718,0.043300228084984,0.0265388823119662,0.8557077370607608,0.0144410045370474,0.0529131189068115,0.0567981930560967,0.0048356959214902,0.0036275888621972,0.1749161553547533,0.4880012058727789,0.139797628339974,CCOP(=S)(OCC)SCn1nc(CC)ccc1=O,0,4.235382984,CCOP(=S)(OCC)SCn1nc(CC)ccc1=O
12833,0.4419432830694019,0.7744239394836064,0.011662938696332,0.285406216520308,0.4834481747239776,0.0232463477055466,0.0663186626657316,0.0052246875684245,0.3525744014752608,0.4069680274129581,9.134120781371808e-05,1.0,0.6335518595653682,0.3566793976427733,0.5157404688202767,0.9468303229176864,0.0,0.485040068344484,0.0105817065067078,0.0508776311414073,0.8535770692381738,0.0354596445002167,0.0589170730119608,0.0505245902237615,0.3159251932822002,0.0073278446947454,0.2040634850727439,0.4882198847235746,0.0,Oc1cc(Cl)c(Cl)c(Cl)c1-c1c(Cl)c(Cl)c(Cl)c(Cl)c1OCl,1,3.108123214,Oc1cc(Cl)c(Cl)c(Cl)c1-c1c(Cl)c(Cl)c(Cl)c(Cl)c1OCl
8920,0.4422709283584218,0.7501904522663985,0.0104119242265286,0.283524964662279,0.4045581900052214,0.0235816948864559,0.0111881933715756,0.0060968568336358,0.3491555839532804,0.4222043126090637,0.0477382879369879,1.0,0.5049650571239144,0.3570458304939058,0.1933714693909945,0.949042719392958,0.0,0.4220769432789968,0.0094466694204486,0.024338748829441,0.8565534098619002,0.043832437092494,0.0126953471051196,0.1393785566223715,0.0615483608011545,0.0206032390298547,0.0348392947662548,0.4879543497332836,0.0,CCCCC1OC(=O)c2ccccc21,2,1.890140319,CCCCC1OC(=O)c2ccccc21
13136,0.4423139373471072,0.7393512866784573,0.0387933252835566,0.2586278064205283,0.5023875015157735,0.0623985551137706,0.0095680206817301,0.0452565303609194,0.3472774628745972,0.3936730403824634,0.122599030792993,1.0,0.5023208548752465,0.3588471714986304,0.1354574818286629,0.9578525944918946,0.0241011737191578,0.580309584061232,0.0351969253425764,0.0820684711735597,0.8556549563778983,0.0368035844001598,0.0288834033402204,0.2384055502377614,0.0644155226671887,0.0372602668429125,0.0348440571395833,0.4879253008204322,0.0,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O,2,2.481,CCCCCC(O)C=CC1C(O)CC(O)C1CC=CCCCC(=O)O
9823,0.574052692585594,0.9352131194905398,0.0153486806943922,0.1195062313071552,0.5253244995940736,0.0353011962482369,0.1355940939648846,0.0233606237428866,0.3490630310159091,0.4740043690623865,0.04548751908293,1.0,0.7585005856068134,0.3572206600095333,0.321101514103538,0.8506975013276162,0.006048062309157,0.3877956271458181,0.0230132361128571,0.0832601366526176,0.8566558284666766,0.070052759578479,0.0622318627214632,0.1007658727235396,0.1871875668132711,0.032806224833481,0.2040370214137643,0.4879386228363329,0.0471844469564795,CN(Sc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)C(=O)Oc1cccc2c1OC(C)(C)C2,0,4.302457345,CN(Sc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)C(=O)Oc1cccc2c1OC(C)(C)C2
6193,0.4399163268234691,0.7121748984949557,0.00365407074566,0.2807947346030395,0.3754642217277689,0.011719501361781,0.0109639790525415,0.0067413735579888,0.3548198523039864,0.3303674113893648,0.0292568759261472,1.0,0.4624442244690809,0.3572192232386826,0.1752001685115423,0.9498800622166476,0.0,0.3801021855296955,0.0033153140209407,0.0,0.853598803525928,0.0228668157037336,0.0066641437371441,0.1165233866669116,0.011514283189158,0.0151149535924887,0.0347526173454604,0.4882403947840631,0.0,Cc1ccc(OCC2CC2)cc1,3,1.409419444,Cc1ccc(OCC2CC2)cc1
12330,0.4426943712873583,0.7086305408282572,0.0281319899443773,0.2761127905509719,0.5048052083170738,0.0706023924964739,0.0072933524164495,0.0522039270940157,0.3488668633245993,0.4047751186131326,0.0978045206639859,1.0,0.5031194751157465,0.3608892848554104,0.1205305480593698,0.9678382411273252,0.0118500928581839,0.4124676756228492,0.0255239668827786,0.0578070073658518,0.8568903851053161,0.0,0.0381326339633136,0.1290740947872072,0.0122104447609598,0.0,0.0348649574204627,0.4878635234570871,0.0,CCC(CC)COCCOC(=O)CCC(=O)OCCOCC(CC)CC,2,2.054958756,CCC(CC)COCCOC(=O)CCC(=O)OCCOCC(CC)CC
10589,0.5761780416169822,0.7407902345981464,0.0110691027138304,0.3361278801428615,0.4804820048135737,0.0,0.0114647180854453,0.0249552681890158,0.3544765181948857,0.3275235825246186,0.0409576424125007,1.0,0.4990186422076941,0.3569963095126683,0.1896033415350422,0.9488626194200268,0.0,0.502532544706638,0.010042923079686,0.0308318529378149,0.7161350828227363,0.0323859843376568,0.0204735613534548,0.1640728128924772,0.0474946208760884,0.0104719470304945,0.0176967841366859,0.5352478188368469,0.1751712618396232,Cc1ccc(/N=C/N(C)/C=N/c2ccc(C)cc2C)c(C)c1,1,2.865,Cc1ccc(N=CN(C)C=Nc2ccc(C)cc2C)c(C)c1
2920,0.6024160819762858,0.730337668486496,0.049126071379085,0.3331941184568062,0.399275287342776,0.0349714871712776,0.0089213641795152,0.0111362403417042,0.3468385693999084,0.5100860452784076,0.0097486974477096,1.0,0.7680454012112079,0.3591401631591743,0.2525868322882768,0.9593424005790422,0.01087320499169,0.4367872403670286,0.0445717569727554,0.0,0.9952013311785296,0.0213732616280705,0.0490736630305437,0.053466224400657,0.011975337097903,0.0089383658939917,0.0349619756254359,0.4852845624146594,0.3410947065159173,NC(=O)N=NCc1ccc([N+](=O)[O-])o1,2,2.526115763,NC(=O)N=NCc1ccc([N+](=O)[O-])o1
12357,0.4422700808382305,0.937519334410522,0.0104119242265286,0.2642912547075935,0.4003899592045876,0.0235816948864559,0.0110821203345669,0.0127756549743119,0.3491012427135184,0.4011568069262149,0.038731355634728,1.0,0.4960293228111505,0.3571494447548426,0.1710030954837681,0.9495640812051264,0.0053748415262029,0.4106791442377823,0.0094466694204486,0.0,0.856523759977794,0.0044862449501523,0.0121157144597164,0.0612019171418466,0.0072535438822354,0.0069812980203296,0.0348392820253323,0.4879543375012041,0.0,CCOC(=O)C(C)(C)c1ccccc1,2,1.84439383,CCOC(=O)C(C)(C)c1ccccc1
842,0.5747154944014612,0.937419880103295,0.0462994121023773,0.0312703328533536,0.423734627213212,0.0711965665047171,0.135745589466506,0.0265108556998029,0.3418122542082742,0.5314081936849037,0.0200569444038362,0.7889638773205336,0.7416318256734986,0.3578576601360075,0.2290194200394412,0.8696089606813066,0.0143225923155768,0.5359443840031932,0.0455307914728542,0.0514484341479737,0.8547055687731798,0.0166750357136659,0.0485337201759438,0.0785568739208263,0.0575264994862477,0.0035123978125444,0.1650846277560539,0.4879615135992304,0.0781382772479619,Cc1ncc(COP(=O)(O)O)c(C=O)c1O,3,1.6220963030000002,Cc1ncc(COP(=O)(O)O)c(C=O)c1O
10500,0.5772367575645225,0.7365560473221888,0.043278766404719,0.2900803183926417,0.3575549787811283,0.0356869005368541,0.0082163685011613,0.0164717627290236,0.3472554240580413,0.4549045641081307,0.0090066018551187,1.0,0.7419433683475076,0.3596682009222093,0.2245764369721219,0.9616410385787598,0.0174401388190754,0.4397645910649034,0.0392665361613476,0.0265388823119662,0.8561678823110903,0.0154168328399009,0.0360211550431752,0.0329918196889288,0.0456588129002588,0.0063203791363681,0.0348697198886536,0.486892588238518,0.2114724637307921,NC(C(=O)O)c1cc(=O)[nH]o1,1,3.088,NC(C(=O)O)c1cc(=O)[nH]o1
11894,0.4415809041207941,0.7535071498823388,0.0135157069617371,0.1188851203726936,0.5696237196010426,0.0237243870493498,0.2091796685266025,0.0110797281432416,0.3489167024681311,0.3741647419024389,0.0437287797114783,1.0,0.5384399893477683,0.3566057390094216,0.2851691876202545,0.8492956285958772,0.0058740282821991,0.5300683517465893,0.0213501912681165,0.0912117626408654,0.8558230727977569,0.0672989483968738,0.0246195643229496,0.6269987431189987,0.2789599826444224,0.0428719954677871,0.5908965452067491,0.4879716424466974,0.0,O=C1Sc2ccccc2C(=O)C1C1CC(c2ccc(-c3ccc(Br)cc3)cc2)Cc2ccccc21,0,5.99162393,O=C1Sc2ccccc2C(=O)C1C1CC(c2ccc(-c3ccc(Br)cc3)cc2)Cc2ccccc21
2244,0.4422710777706391,0.7110674390876572,0.0104119242265286,0.3142835645474523,0.3938450827175018,0.0235816948864559,0.0098126992785275,0.0127756549743119,0.3472865343091418,0.3920499286915568,0.0599066018296624,1.0,0.4758212299714663,0.3583755139420618,0.1341610678718666,0.9555646433746128,0.0,0.4145256768037376,0.0094466694204486,0.0302896683678868,0.8565175924225356,0.0,0.0120498148273666,0.0721086000346143,0.0086357123918685,0.0,0.0348392958529562,0.4879543199309281,0.0,CC(=O)OC/C=C(\C)CCC=C(C)C,3,1.491494465,CC(=O)OCC=C(C)CCC=C(C)C
6589,0.6089414211206938,0.7320007627501715,0.0434925473584195,0.3109219486906877,0.4735322412974018,0.0354438884111308,0.0109237394662632,0.0395957629275245,0.3485113063309221,0.4994414480600742,0.0292568759261472,1.0,0.682417768119714,0.3572402221303928,0.2165207060084132,0.9500813797125564,0.0117884279237596,0.4196236897479053,0.0394604981950754,0.0492196822288101,0.8566798221565983,0.0197704806794818,0.0515976482065033,0.1276348325084047,0.0534730385728846,0.0084794420240837,0.0348456381271934,0.4879060198847549,0.2991403024121432,CCCCOC(=O)C(=O)Nc1cccc(-c2nnn[nH]2)c1,2,1.859280936,CCCCOC(=O)C(=O)Nc1cccc(-c2nnn[nH]2)c1
10114,0.4433115224834076,0.745803296120529,0.1377026465290286,0.2578345347889222,0.6100850113070193,0.2589137750943021,0.0071474284724355,0.2232078467114063,0.3524456210965743,0.4047862934276194,0.1813281799980908,1.0,0.590261771256892,0.3613470889620617,0.1583736530813886,0.9697120985982252,0.1481444886024701,0.5177323980197162,0.1249366929473248,0.0,0.8548729600287176,0.0692435399898003,0.1297464119481132,0.1740626685792527,0.5394581262382439,0.0228008238561467,0.0349406703565476,0.4881005885458801,0.0,OCC1OC(OCC2OC(OC3C(O)C(O)OC(CO)C3O)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C(O)C(O)C1O,2,3.1248816230000003,OCC1OC(OCC2OC(OC3C(O)C(O)OC(CO)C3O)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C(O)C(O)C1O
10947,0.574136862371408,0.7632601454313422,0.0012826857222035,0.1188464429802229,0.4796058427201026,0.0,0.1356457932955043,0.0253721997245159,0.3548431490942333,0.324415959804584,0.0334877223340213,1.0,0.501286673458382,0.3565420831783936,0.2296604641241368,0.8492479659077682,0.0,0.5359240690011906,0.0102512526714678,0.1000965409470141,0.7118182596947304,0.043957031269658,0.0139879345411985,0.3134060336684627,0.1230345725155868,0.0325896486616075,0.1745016996409107,0.5355624654307792,0.0629128901980609,CN1CCC(=C2c3ccccc3Sc3ccccc32)CC1,2,2.393427225,CN1CCC(=C2c3ccccc3Sc3ccccc32)CC1
3982,0.574046591784769,0.7287565191896566,0.0160494071537441,0.2906427415635674,0.4539199082443607,0.0244962839219488,0.0660644073179281,0.0363789767088578,0.3473092547305673,0.3936142649939962,0.0285147803335563,1.0,0.6297237360965837,0.357225948342333,0.1970501052715126,0.94998337125314,0.0059250464290919,0.4761745164575238,0.014561520087642,0.1616810806547945,0.855654428993051,0.0094099417609976,0.02997601942188,0.1374354441677154,0.009937452469845,0.0060459814369954,0.2040105756478672,0.4879528493497697,0.0722406688972879,O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1,1,3.602369887,O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1
12625,0.5764958146486954,0.7643963829899995,0.0136067618123874,0.3068067806230991,0.4275500530495418,0.0,0.0094293001522619,0.009549401089319,0.3491136957594385,0.4143403610521453,0.0489479309358998,1.0,0.5588815494874508,0.3586023760135017,0.1897953086554488,0.9571028775123306,0.0,0.4707509719846969,0.0123453242578258,0.0763579859839812,0.8556881376669426,0.0258448329425572,0.0201474600273724,0.1209253732992357,0.0512502846513989,0.0081283818401774,0.0348054065475186,0.4880198915697726,0.1669866453284574,CCCCc1c(C)nc2ccccn2c1=O,2,2.293631708,CCCCc1c(C)nc2ccccn2c1=O
12175,0.5818210202956806,0.7459544066326452,0.0357964330251984,0.283225689398254,0.4002130391376823,0.036534385483476,0.0054915685591583,0.0398930255173513,0.3473339776446926,0.5006154189387386,0.0187556297499695,1.0,0.7113468781614964,0.3620922127067821,0.1830768870545282,0.974407669236688,0.0109455167136458,0.3924148699355314,0.0324778649808731,0.0311036371654511,0.9952011395197172,0.0204226644705839,0.0439892811031458,0.0490831781052179,0.0048356959214902,0.0087577742298303,0.0349603635861513,0.4852862031818088,0.2779931804259727,COCC(O)Cn1ccnc1[N+](=O)[O-],2,1.975005672,COCC(O)Cn1ccnc1[N+](=O)[O-]
4861,0.5752157097468651,0.761289254457806,0.0358637344365486,0.1140208341425811,0.5286983259228097,0.0595201599081154,0.135880524000042,0.0455106214618501,0.3472420705217194,0.4591998341263271,0.0360680536554318,1.0,0.707864515130518,0.3586771382351612,0.2588518800663957,0.8450309434518214,0.0119220905913562,0.529682322252885,0.0517699035577665,0.123962414464952,0.8560079586426003,0.0977294203112142,0.0584888185450218,0.2149893818593192,0.1365478054889552,0.1021629057102176,0.1745175805271715,0.4879009055615126,0.1455375354525202,O=C(Cc1cccs1)NC1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CSC12,2,2.221679168,O=C(Cc1cccs1)NC1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CSC12
2173,0.4394226003209618,0.9397199493984087,0.008008867950672,0.2395479325579598,0.4779355387684227,0.0126340903972739,0.010386952373489,0.0119034857091006,0.3524414774938604,0.2698819513976742,0.1072790003725668,1.0,0.4149234383321597,0.3579972714592457,0.1241758292505176,0.9537180552382796,0.0,0.6055346519247935,0.0072663924857671,0.0289035036829259,0.7110171589292228,0.0438981466768487,0.0057324374153349,0.2020527111243237,0.0562755487149115,0.0306480963222212,0.0347353315999234,0.4883121875173164,0.0,CC(C)C1C=C2CCC3C(C)(CO)CCCC3(C)C2CC1,3,0.618034642,CC(C)C1C=C2CCC3C(C)(CO)CCCC3(C)C2CC1
9279,0.5745034365145212,0.7756213491471091,0.0768978008274114,0.2177413786367702,0.5987436155598205,0.0964413419425974,0.4202206265396893,0.0804380424067232,0.3468476535673132,0.4366272018044024,0.0103079165089854,1.0,0.7952134755496935,0.3570600752586535,0.335212588176641,0.8650031109594588,0.0358748033260231,0.5091410371881048,0.0697688619098076,0.1518224540678026,0.8565417436462708,0.0312376332995838,0.1146116576365642,0.1081638119360933,0.4784316600904785,0.0068017291166199,0.9999999888703102,0.48788593135321,0.1443010583493267,CNC(=O)c1c(I)c(C(=O)NCC(=O)Nc2c(I)c(C(=O)O)c(I)c(C(=O)NCCO)c2I)c(I)c(N(C)C(C)=O)c1I,3,2.103378152,CNC(=O)c1c(I)c(C(=O)NCC(=O)Nc2c(I)c(C(=O)O)c(I)c(C(=O)NCCO)c2I)c(I)c(N(C)C(C)=O)c1I
12651,0.5777836277477706,0.7394959446241917,0.0257091391357706,0.1184306261870808,0.4019438846188632,0.0111906166149052,0.1356453752693324,0.010313598489381,0.3548293623964045,0.3978110445756918,0.0158038869754486,1.0,0.7154640502864403,0.3574440577456484,0.2555519675474589,0.8493236129152927,0.0,0.4709055871732424,0.0324132109696305,0.0462974844175864,0.8567432518816809,0.0188507852378826,0.032556848344894,0.0891023231251123,0.0190096627068851,0.0096735702991928,0.1745016954621273,0.4869016088981465,0.258015316499567,Nc1ccccc1SCc1ncon1,1,3.416690801,Nc1ccccc1SCc1ncon1
9654,0.5747234064180253,0.7427807807638465,0.0103050337496783,0.2980390586369026,0.3441204107962053,0.0109284999221816,0.0660271887845286,0.0051008047451051,0.3548211336916068,0.3997809172606816,9.134120781371808e-05,1.0,0.7139957427097068,0.3573878807081158,0.3351521379247786,0.9506044088579736,0.0,0.3950891073930971,0.0093496884035846,0.0485116829857878,0.8552027435880997,0.0290312157572871,0.0193310564072561,0.0890468516335389,0.0239506741958061,0.0118590143458471,0.2040017822863006,0.488012630250492,0.12672509466926,Clc1ccc2ncoc2c1,2,2.2879595630000003,Clc1ccc2ncoc2c1
6930,0.4426282315573679,0.7084321199775335,0.0208238484530572,0.3357396346877255,0.3507257696807005,0.0471633897729119,0.0082342110083171,0.0254887345313112,0.3417101877510152,0.4581654026024578,0.0103079165089854,1.0,0.5820728084764532,0.3596653643152599,0.1771950154774189,0.961740499210368,0.0118500928581839,0.4130551822870616,0.0188933388408972,0.0265811120099755,0.856851012031015,0.0,0.0243425402337292,0.0373124423275891,0.0048356959214902,0.0,0.034858358802935,0.4878617763166706,0.0,C=CC(=O)OCC(=O)OCC,1,2.866638975,C=CC(=O)OCC(=O)OCC
11516,0.4416101573563868,0.7152144306580168,0.0119598566875828,0.353819465555755,0.3392141055306537,0.0227906934468565,0.0099204186820677,0.0064171610508044,0.3418127476661838,0.3575675318881447,0.0103079165089854,1.0,0.5424957256426494,0.3582367916910223,0.2218255417096594,0.9548156340116628,0.0,0.3704061752566389,0.0108510982202187,0.0,0.8552343990899908,0.0051802694592421,0.0122764661021217,0.0683662632514844,0.0072535438822354,0.0049365231716593,0.0348159590781674,0.4879680780004045,0.0,CC(C=O)=Cc1ccco1,2,1.98788961,CC(C=O)=Cc1ccco1
1863,0.4423384910697183,0.7695626503086846,0.0171697777073972,0.2990600944886674,0.5552108621041885,0.0354438884111308,0.0123615354887186,0.0119430526340635,0.3488884655422518,0.4031385780559327,0.1357024394983094,1.0,0.4678892757039301,0.3564512298868401,0.176456056762833,0.94614223255591,0.0,0.4454577710351045,0.0155780248199565,0.0767670325442437,0.8566721684413682,0.0682184482258368,0.0187195302694511,0.3434493305844106,0.2569663580932579,0.0273888809140397,0.0348440414916983,0.4879130846498504,0.0,CCCCCCCCCCCC(=O)OC1=C(c2c(C)cc(C)cc2C)C(=O)c2ccccc21,3,1.672225258,CCCCCCCCCCCC(=O)OC1=C(c2c(C)cc(C)cc2C)C(=O)c2ccccc21
3200,0.5958873344447679,0.75067181472868,0.0492012906035352,0.3206086178197202,0.4017330862919831,0.0366770776463699,0.008405760632939,0.0327388125290243,0.34684896606979,0.5147253082352794,0.0097486974477096,1.0,0.7545270865128632,0.3594492776724366,0.2167012894241245,0.9610278117604532,0.0165249158870058,0.4249259627810025,0.0446400028735115,0.0,0.9952011921146772,0.0334924993179348,0.0491890416733151,0.0411011622634505,0.0345428495674741,0.01072603907279,0.0349606674417017,0.4852861651085992,0.3553567065507538,NC(=O)c1cn(CCO)nc1[N+](=O)[O-],2,1.739071409,NC(=O)c1cn(CCO)nc1[N+](=O)[O-]
8476,0.5753633284148909,0.938355523530385,0.0821631465389259,0.020192089805521,0.7359278793736385,0.2118107690333462,0.1429132213412853,0.1499260624051052,0.351626484203474,0.4845079938711425,0.137450580249909,0.8643852259630933,0.6365621549519714,0.3568684527546011,0.2183242508155286,0.827096273316252,0.0246179890843873,0.4186010373956194,0.0895960920242092,0.0730162464883231,0.855885551669247,0.2560083743373259,0.1573495591352468,0.0,0.0,0.1116000948405829,0.1748346413185536,0.4881036446053085,0.0929664097825716,C[N+]1(CCNP(=S)(NCC[N+]2(C)Cc3c(ccc4c3OCO4)C3C(O)Cc4cc5c(cc4C32)OCO5)NCC[N+]2(C)Cc3c(ccc4c3OCO4)C3C(O)Cc4cc5c(cc4C32)OCO5)Cc2c(ccc3c2OCO3)C2C(O)Cc3cc4c(cc3C21)OCO4,2,3.0977326560000003,C[N+]1(CCNP(=S)(NCC[N+]2(C)Cc3c(ccc4c3OCO4)C3C(O)Cc4cc5c(cc4C32)OCO5)NCC[N+]2(C)Cc3c(ccc4c3OCO4)C3C(O)Cc4cc5c(cc4C32)OCO5)Cc2c(ccc3c2OCO3)C2C(O)Cc3cc4c(cc3C21)OCO4
7372,0.5747450404498153,0.7474500353067749,0.0239315900948158,0.1126680203185078,0.4663701824112467,0.0353011962482369,0.1358735453808252,0.0325710464870352,0.3490211847925429,0.3937157523944822,0.0103079165089854,1.0,0.6717636998820351,0.3572457797462477,0.2215055317441418,0.8450403086303401,0.0,0.3761665152683491,0.0318564680950413,0.0551706017672559,0.8556781672337129,0.0397451926813416,0.0381574828532717,0.1039404607510791,0.1090298314855429,0.0350396572529466,0.17451255245951,0.4880024813147414,0.1216073989957838,CNC(=O)c1sc(-c2ccc(OC)c(OC)c2)nc1C,3,1.562827966,CNC(=O)c1sc(-c2ccc(OC)c(OC)c2)nc1C
2115,0.5886200167964277,0.9378228395134884,0.0192006967675528,0.2680272982478539,0.487620924634159,0.0242032638055816,0.0660274622410599,0.0116322181435438,0.3546958149664622,0.4693116635679442,0.0085390544487978,1.0,0.6366016615944823,0.3562627741245033,0.2789779687730317,0.9453142201244584,0.0056825382207575,0.595888873441675,0.017420664140371,0.0728504318152288,0.7155256735975024,0.0480264271662774,0.0330517214706166,0.2268007517222385,0.0517037519942984,0.020138846764282,0.2040017869201557,0.4883120562625359,0.1812596569477464,OC1(c2ccc(Cl)cc2)N=CN[n+]2ccc3ccccc3c21,2,2.378487351,OC1(c2ccc(Cl)cc2)N=CN[n+]2ccc3ccccc3c21
11213,0.4415753070225927,0.7372922404103619,0.0135157069617371,0.2761137658123672,0.4469225252979326,0.0237243870493498,0.0112694036301628,0.012263356851232,0.3418094382247021,0.3582441995190416,0.0664126991678798,1.0,0.4817984274499101,0.3570134578511657,0.179893224608469,0.9488807275534422,0.0058740282821991,0.5289716124284365,0.0122627107990158,0.024338748829441,0.8556716205037611,0.0136396140627531,0.0114984958137263,0.2087288627751753,0.0556857392195269,0.0282603357094624,0.0348147589277521,0.4879716764515351,0.0,CC(C=O)C(=O)c1ccc(C2CCCCC2)cc1,2,2.387983905,CC(C=O)C(=O)c1ccc(C2CCCCC2)cc1
5451,0.5746129652893546,0.7267615872759853,0.0128031037827352,0.2981365381400632,0.3859479127126928,0.0118621935246749,0.0660272377926897,0.0253613566513157,0.3490465358606457,0.3911701135141883,9.134120781371808e-05,1.0,0.6731124043330723,0.3574488355107976,0.2152893500145514,0.950930587540274,0.0,0.5115213152557672,0.0116161706865896,0.1085174399488205,0.8556554123882903,0.0125062767852494,0.0248324762069068,0.0812565659805728,0.0140064392381388,0.0060459814369954,0.204001783450742,0.4880204991582936,0.191351948922429,CN(C)C(=O)Nc1ccc(Cl)cc1,2,2.129008771,CN(C)C(=O)Nc1ccc(Cl)cc1
9881,0.5740528232710564,0.7272616930679529,0.0116946099487321,0.1184841900071509,0.4249119946371023,0.0235816948864559,0.1356451718668967,0.0369016505735248,0.3491776751160195,0.3630308147301407,0.0085801761209257,1.0,0.6279822196999865,0.3572763863945131,0.2050283752678779,0.849384251291741,0.0,0.4964488833217002,0.0196979220919164,0.0824307759847173,0.8556612083829701,0.0115247779118753,0.026499197034698,0.088790338627637,0.0048356959214902,0.0169158592662294,0.1745016968948096,0.488010050706042,0.0856750639905389,O=C(SCc1ccccc1)N1CCOCC1,1,3.676371655,O=C(SCc1ccccc1)N1CCOCC1
9936,0.5774091848460985,0.7641584772868737,0.0304281557433836,0.3339245515790291,0.4136329252597942,0.0,0.0083083607340957,0.0143344301677443,0.3415594658335629,0.4887268261231659,0.0194060536876056,1.0,0.6912159954219944,0.3596901392940452,0.2085990417432395,0.9620249990837296,0.0169426719749202,0.497282705804763,0.0276072628005962,0.0,0.8561147236760641,0.0176028829360802,0.0387230853227799,0.0517420051227835,0.0217606316467063,0.0027206916466479,0.034825715758875,0.487970049094578,0.2644206995706591,C=CCn1c(=O)[nH]c(=O)n(CC=C)c1=O,2,2.352089111,C=CCn1c(=O)[nH]c(=O)n(CC=C)c1=O
7283,0.4422715754283806,0.9379339920273988,0.0104119242265286,0.2565415437545654,0.3637603689638851,0.0235816948864559,0.0098787999083429,0.0060968568336358,0.349134789151572,0.4025097110633892,0.0307410671113289,1.0,0.5166354281350026,0.3590375617728578,0.1736025978597336,0.9587012260490344,0.0,0.4374200906329331,0.0094466694204486,0.0258894014028364,0.8566113653158587,0.1446044509025259,0.0124151484238186,0.0329918196889288,0.0512502846513989,0.1501226870590036,0.0348392990319606,0.4879543957420744,0.0,CC1=CC2C(C(=O)O1)C2(C)C,2,1.742904087,CC1=CC2C(C(=O)O1)C2(C)C
7795,0.4413980645368813,0.7534699025788896,0.0067578534808685,0.3110850898868432,0.3725179704056648,0.0118621935246749,0.0103824894176777,0.0059087712177403,0.3491435446483655,0.3188758469439131,0.0584224106444807,1.0,0.4530366483505027,0.3580507951432692,0.1525320036737609,0.9539311502956848,0.0,0.5258771042710224,0.0061313553995079,0.0280895348853616,0.8556418086461576,0.0246523367723394,0.0058525931043503,0.0980759449192406,0.0345428495674741,0.0287761443656685,0.0348050396505412,0.4880211920702256,0.0,CC/C=C/CC1=C(C)CCC1=O,2,1.517,CCC=CCC1=C(C)CCC1=O
334,0.4422522402345177,0.7069573586078809,0.0147667214315406,0.3164842493041651,0.2666720494210046,0.0244962839219488,0.0084334475382823,0.0112589689847476,0.3417623186307379,0.3940559001005819,0.0190403006249754,1.0,0.5453926297511543,0.3595150393325487,0.1524673386776728,0.9611323612713452,0.0059250464290919,0.5804150902652477,0.013397747885275,0.0280895348853616,0.8556535618570413,0.0,0.0111800896254358,0.0213118718430335,,0.0,0.0348385268307182,0.4879530868140467,0.0,C=CCCC(=O)O,1,2.32840997,C=CCCC(=O)O
3286,0.5831421815765478,0.7418366248418077,0.0818701874542251,0.2579780203164373,0.4730834833530709,0.1106483089866084,0.0065196742580934,0.0635316863021434,0.3468281791489467,0.4126358862890623,0.045400550905383,1.0,0.7195255179302908,0.3613659584666615,0.2205751845384551,0.9698667842541698,0.0521828364880339,0.533361697163747,0.0742802751387366,0.0,0.995519426474658,0.0164348911815596,0.0920981678117379,0.0274402204671038,0.088255949006193,0.0057002059640366,0.0350761217577829,0.4847038666962338,0.1786676009398569,O=[N+]([O-])OCC1OC(O)C(O[N+](=O)[O-])C(O[N+](=O)[O-])C1O,3,1.623451914,O=[N+]([O-])OCC1OC(O)C(O[N+](=O)[O-])C(O[N+](=O)[O-])C1O
12155,0.5737811470483754,0.7464884730802817,0.0482194817791325,0.3319992778221438,0.5248971146654261,0.0718023658577546,0.0112991210915347,0.0359150077787797,0.3471815797830656,0.4295819391252764,0.029998971518738,1.0,0.6307282933611545,0.3570882329049958,0.2278760467100564,0.9492326882451452,0.0177134743528515,0.4143105828856209,0.0437492142741688,0.0773092171141717,0.8567505980162498,0.02037220217985,0.0488296984914749,0.271876455554045,0.1307506439881802,0.0112819549522427,0.0348701314337158,0.4878636103351922,0.0906297300770255,CCOC(=O)c1ccc(NC(=O)CC)cc1NC(=O)c1ccc(C(=O)O)cc1,3,1.7097085580000002,CCOC(=O)c1ccc(NC(=O)CC)cc1NC(=O)c1ccc(C(=O)O)cc1
4723,0.5956510042293639,0.9365922288310612,0.0290346206377798,0.2583993131507671,0.5041736771945174,0.0353011962482369,0.0109715510140293,0.0307167933134031,0.3490977297125379,0.4125624712995164,0.0576803150518898,1.0,0.5913513853747884,0.3572398177630427,0.1823916540995316,0.9499163821243576,0.0,0.3762024979164112,0.0263429176918517,0.0236892679203112,0.8556801452653887,0.0207561306985848,0.0389111184855667,0.1424626455356951,0.0798640831359795,0.0088635623774445,0.0348096396818786,0.4880023616107219,0.1531342043390054,CCC(C)(CC)c1ccc(NC(=O)c2c(OC)cccc2OC)nn1,1,2.836864432,CCC(C)(CC)c1ccc(NC(=O)c2c(OC)cccc2OC)nn1
5331,0.5959029119394057,0.9349818978471538,0.0296680456857815,0.2704749898725584,0.5426767755054865,0.0472699035019176,0.0112514449779451,0.0279280677788353,0.3490969676839607,0.4203643140821091,0.0589715070170204,1.0,0.5951862634141453,0.3570967875035148,0.206360989925309,0.949284831619994,0.0055595223406923,0.4157305493357772,0.0269176200140083,0.0308318529378149,0.8566681479542758,0.0519243031754663,0.0464013156051884,0.2105266940111722,0.067051759672184,0.0292730655803121,0.0348446867457205,0.4877171091763677,0.1243755685773449,Cc1nn(C)c(Oc2ccccc2)c1/C=N/OCc1ccc(C(=O)OC(C)(C)C)cc1,1,3.236,Cc1nn(C)c(Oc2ccccc2)c1C=NOCc1ccc(C(=O)OC(C)(C)C)cc1
11807,0.4404327755523622,0.9378589180738116,0.0164373799956452,0.0157157721013598,0.3961746644411679,0.0336484466498584,0.1437070508853075,0.0289781868627969,0.3516031834538553,0.3968857296302867,0.0307410671113289,0.8980246347144771,0.6905172614569358,0.3637467137002814,0.1754621078477806,0.8234934586564183,0.0167443155356305,0.2619620759237815,0.0390510227905389,0.0,0.994883865438713,0.0,0.0452338494834315,,,0.0,0.1749167216616969,0.4882308781612413,0.0,CCOP(=S)(OCC)SC[S+]([O-])CC,0,5.140484474,CCOP(=S)(OCC)SC[S+]([O-])CC
12450,0.5737695527485791,0.9355634034438854,0.0095251291593261,0.2697811513697453,0.5213537205819958,0.0,0.0120129942145854,0.0112610087707952,0.353818839764546,0.32773806043414,0.0872116028328535,1.0,0.4592213231016905,0.356639539013904,0.1862475509752236,0.9471241301600944,0.0,0.5730077465147753,0.0086420861694294,0.0984393644576202,0.6017931057822924,0.061167068830284,0.0134559347896735,0.2892894065994383,0.116528814581398,0.0183259073033653,0.017470913898293,0.5356425426155269,0.093808513591808,CC1=CC(C)(C)Nc2ccc(Cc3ccc4c(c3)C(C)=CC(C)(C)N4)cc21,3,1.679463026,CC1=CC(C)(C)Nc2ccc(Cc3ccc4c(c3)C(C)=CC(C)(C)N4)cc21
7151,0.5741033755826941,0.7107981977156874,0.02182149290366,0.3304221137097309,0.3554031574933864,0.0118621935246749,0.0108969647548284,0.0061593388539178,0.347364644190103,0.3918230762071646,0.0097486974477096,1.0,0.6127182829892746,0.3572735828413237,0.1944424727586091,0.9501846598285256,0.0059863973747327,0.5835062120448076,0.0197984949982938,0.0286317194552897,0.8556442228303394,0.0063445084526332,0.0177488644957732,0.0621388860868567,0.0048356959214902,0.0069812980203296,0.0348052357141119,0.4880204090723028,0.207389261485439,NC(=O)NCc1ccccc1,2,1.6257753869999998,NC(=O)NCc1ccccc1
6981,0.4414000376353175,0.958375142665051,0.0067578534808685,0.2311210200512022,0.3759174193238844,0.0118621935246749,0.0664344470737337,0.0146698169126656,0.3490708322650304,0.4167467155189677,0.0128798215704261,1.0,0.5163339811206057,0.359374261971549,0.5897336098103023,0.9594659279705794,0.0143428153395042,0.5412861836710807,0.0061313553995079,0.0,0.8556464899791831,0.0888231183368655,0.040032637013688,,0.0345428495674741,0.0490514095841243,0.2040487872130544,0.4880212020987856,0.0,O=C1C(Cl)=C(Cl)C(Cl)(Cl)C1(Cl)Cl,1,3.210135078,O=C1C(Cl)=C(Cl)C(Cl)(Cl)C1(Cl)Cl
7100,0.442337291481379,0.9361451720949108,0.0171697777073972,0.2662749043159351,0.5147418958511472,0.0354438884111308,0.0123366987061802,0.0119430526340635,0.3488918932447032,0.4057131933050212,0.0613907930148442,1.0,0.493781767004966,0.3564512663216793,0.210764441622351,0.9461424270721672,0.0053748415262029,0.4458578015548449,0.0155780248199565,0.048677497658882,0.8566771116362533,0.0682184482258368,0.0185623988891499,0.2260709947485024,0.2569663580932579,0.0273888809140397,0.0348439961831837,0.4879131052030557,0.0,Cc1cc(C)c(C2=C(OC(=O)C(C)(C)C)c3ccccc3C2=O)c(C)c1,3,1.639040511,Cc1cc(C)c(C2=C(OC(=O)C(C)(C)C)c3ccccc3C2=O)c(C)c1
12574,0.5740453453821106,0.7639936560286433,0.0085908272135236,0.3139942479768039,0.5466134755903751,0.023439002723562,0.0125348195485258,0.0387297960058681,0.3524385977136141,0.3516346022710939,0.029998971518738,1.0,0.4963687295177656,0.356471483460158,0.2004565486508148,0.9462453262721194,0.0,0.3750449524361462,0.0077944002442484,0.0286317194552897,0.8537611378070211,0.0610904705346533,0.0200991980414227,0.436664025480339,0.151023931095062,0.0389895276731178,0.0347649220224218,0.4881801320477162,0.0425549900126215,CCN(CC)CCOc1ccc(C2=C(c3ccccc3)Cc3cc(OC)ccc32)cc1,2,2.87855225,CCN(CC)CCOc1ccc(C2=C(c3ccccc3)Cc3cc(OC)ccc32)cc1
2761,0.57474172175241,0.7439521940673703,0.01821097013005,0.2980341374749742,0.3614837019612164,0.0109284999221816,0.0660271953909913,0.0051008047451051,0.3490574484295037,0.5026034094774268,9.134120781371808e-05,1.0,0.752136358741792,0.3573878507501752,0.3321806757150038,0.9506047655266112,0.0057133850297982,0.4264385785704312,0.0165226917620013,0.0219728006738215,0.8580252560514272,0.0383171819804594,0.0251653414585484,0.0832281087273516,0.0406773778846502,0.0139159482636618,0.2040017827465753,0.4877818061946007,0.1148332675020716,O=c1[nH]c2cc(Cl)ccc2o1,2,2.346816799,O=c1[nH]c2cc(Cl)ccc2o1
3351,0.4422692566820583,0.7281528773794119,0.0104119242265286,0.34320547698517,0.3145077729889899,0.0235816948864559,0.0091242150034164,0.0127756549743119,0.3417572587964148,0.4122564511010299,0.0103079165089854,1.0,0.5299655822266747,0.3588629569624814,0.1652597323931307,0.957842835900668,0.0,0.4187574962386708,0.0094466694204486,0.0243809785274503,0.856523194197577,0.0,0.0121444081775121,0.0177260087169334,0.0145070877644708,0.0,0.0348392562586146,0.4879544080636119,0.0,C=CCOC(=O)C(=C)C,1,2.465420721,C=CCOC(=O)C(=C)C
2583,0.4422709088506598,0.7481289044173136,0.0104119242265286,0.2760893789528845,0.4688115793446924,0.0235816948864559,0.0115687375022657,0.0127756549743119,0.3491600863641801,0.40059886341138,0.0940940427010316,1.0,0.4704288945375373,0.3568606654767877,0.168285433908896,0.9481565244229956,0.0,0.4104811915560769,0.0094466694204486,0.0,0.8565205428152326,0.0434743690854819,0.0122881796014818,0.2703218799463372,0.0905094303018445,0.0534422323715716,0.0348393103818392,0.4879542529872001,0.0,CCOC(=O)C1CCc2cc(C3CCCCC3)ccc21,1,2.866,CCOC(=O)C1CCc2cc(C3CCCCC3)ccc21
11761,0.4395895255528654,0.9377188575773474,0.016017735901344,0.2435483401366984,0.5328304717637826,0.0252681807945478,0.0111028670317601,0.0227276163347605,0.3490851581716599,0.3057790576998375,0.1537163041028292,1.0,0.4337768696942304,0.3573486275638105,0.1325893879379426,0.9505368217227304,0.0121174181933772,0.5965124565499877,0.0145327849715342,0.0280895348853616,0.7114687994009484,0.0725310766802162,0.0116864215123987,0.3381600930495837,0.1195210634602861,0.0706804762077835,0.0347446639452023,0.4882608549003819,0.0,C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CCCC(C)C)CC(O)CC1O,0,6.071282977999999,C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CCCC(C)C)CC(O)CC1O
7612,0.5732508404381325,0.9354465039515244,0.1265306122448979,0.2579948703046604,0.669369052353605,0.2095773868664871,0.0110332686777308,0.1674458844349026,0.3471422977550061,0.4169708472790321,0.2605797260422999,1.0,0.5607100639718267,0.3576215290725784,0.1566684769667709,0.9518799849525142,0.1458388650609406,0.4120944963934406,0.1148003807402883,0.1641369423471195,0.8567047501199108,0.0356538816696507,0.1084902785134747,0.0,0.3524786297451772,0.0117461874010321,0.0349271798431872,0.4878636072662774,0.0168614853941412,C[C@@H]1OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]2(O)C[C@H](O)[C@@H](C(=O)O)[C@H](C[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)/C=C\C=C/C=C\C=C/C=C\C=C/C=C\[C@H](C)[C@@H](O)[C@H]1C)O2,3,2.266744736,CC1C=CC=CC=CC=CC=CC=CC=CC(OC2OC(C)C(O)C(N)C2O)CC2OC(O)(CC(O)CC(O)C(O)CCC(O)CC(O)CC(=O)OC(C)C(C)C1O)CC(O)C2C(=O)O
3595,0.4455970340321631,0.7494604274403951,0.2026247550426572,0.2576522538770868,0.7142028702523879,0.414925648939427,0.0078156495461635,0.3706909716982706,0.3524210616689864,0.4245546698073599,0.348840629806956,1.0,0.578068374190049,0.3613452724835509,0.1520022529996165,0.9696955244864008,0.2726831527011993,0.5048200942861909,0.1838400890788598,0.0,0.8563477278472588,0.0939373800712751,0.2149916749434031,0.5571203807620118,0.0,0.03420123578422,0.0350673350359286,0.4880998294474294,0.0,CC(O)COC1C2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C(OC7OC(CO)C(O2)C(O)C7O)C(OCC(C)O)C6O)C(OCC(C)O)C5O)C(O)C4OCC(C)O)C(O)C3O)C1O,2,2.536978827,CC(O)COC1C2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C(OC7OC(CO)C(O2)C(O)C7O)C(OCC(C)O)C6O)C(OCC(C)O)C5O)C(O)C4OCC(C)O)C(O)C3O)C1O
11387,0.5740534162134583,0.7403531241509917,0.0153486806943922,0.3026459472380818,0.4743195415146715,0.0353011962482369,0.0112661957874813,0.0310861769236705,0.3491752235946997,0.4552850954082191,0.0285147803335563,1.0,0.564306816219904,0.3570218848148457,0.204248844154298,0.9488959614193768,0.0,0.4198373654535032,0.0139257556437563,0.0838445509205549,0.8556914090717007,0.0324594975847483,0.0267040588957786,0.1685904370666353,0.0252452654658065,0.0298479231015394,0.0348119601326956,0.4879967261659166,0.0652425448675719,O=C(C=CC=Cc1ccc2c(c1)OCO2)N1CCCCC1,2,2.744404104,O=C(C=CC=Cc1ccc2c(c1)OCO2)N1CCCCC1
9527,0.4395931940770725,0.9594446569868238,0.016017735901344,0.2307571705009154,0.4377595598147016,0.0252681807945478,0.0665288431747823,0.0358691848771484,0.352414666870939,0.3951813242967754,0.0372879263562521,1.0,0.7160360981276103,0.3589558636710507,0.4404942947097083,0.9576248484440948,0.0350110426467349,0.6758905644157382,0.0145327849715342,0.0243809785274503,0.7122296927892721,0.0900034345801001,0.0570781740722752,,0.0398866469927158,0.0511084773061234,0.2040677108864096,0.4882608389750441,0.0,OC1C(Cl)(Cl)C(=C(Cl)Cl)C(O)(C(Cl)Cl)C1(Cl)Cl,2,2.907122093,OC1C(Cl)(Cl)C(=C(Cl)Cl)C(O)(C(Cl)Cl)C1(Cl)Cl
9714,0.4394278444809909,0.7399220582144831,0.008008867950672,0.3132678820757618,0.3572695715603584,0.0126340903972739,0.0111918783968818,0.0052246875684245,0.3526360437008036,0.329974049347496,0.0394734512273189,1.0,0.460981492267459,0.3570280286235256,0.1594635129772204,0.948936124473696,0.0,0.6029360649012504,0.0072663924857671,0.0,0.7122063368203484,0.0161929921688284,0.0058571682776509,0.1038034652613759,0.0239506741958061,0.0052359735152472,0.0347353901993623,0.4883122257005451,0.0,CCCc1ccc(C)cc1O,2,2.313407789,CCCc1ccc(C)cc1O
1912,0.5877918494772312,0.743400860962068,0.0638334092123755,0.2584077560210274,0.4815356662762812,0.0859802500002265,0.0097630222107277,0.0687323397405411,0.3472584849840608,0.4443264866941716,0.0453088792504282,1.0,0.7026979422396686,0.3582593671479712,0.2087332167074605,0.95512979833212,0.0422049892872679,0.5364386964908585,0.0579156265153283,0.0785581194665064,0.855861423237979,0.022265712842704,0.061677100811238,0.0801903330589114,0.1441643932014555,0.0111078961575661,0.0348548820802394,0.4879019073035714,0.1717394909849818,O=C(NNC1OC(C(=O)O)C(O)C(O)C1O)c1ccncc1,3,1.495869834,O=C(NNC1OC(C(=O)O)C(O)C(O)C1O)c1ccncc1
4624,0.5740445816037758,0.7652836307582843,0.0080405392030721,0.3062149536241016,0.4689669845487744,0.0118621935246749,0.0119045032387345,0.0307100056918795,0.3491354631444365,0.340495050703398,0.0773713700616424,1.0,0.4847508895870477,0.3565931357680136,0.16232189062624,0.9468297227339104,0.0,0.5279277506760934,0.0072951276018749,0.024338748829441,0.8556426174355763,0.0443142092182343,0.0129426362797161,0.2725671089652573,0.1230345725155868,0.0453795295375262,0.034805064092346,0.488021079402157,0.0659479231014082,CCN(CC)CC(=O)c1c2c(cc3c1CCC3)CCC2,2,2.08726327,CCN(CC)CC(=O)c1c2c(cc3c1CCC3)CCC2
5538,0.5747177440955873,0.7301463332564545,0.0198697519745046,0.2987412957891162,0.3397011527746409,0.0244962839219488,0.0660258192220804,0.0162971983125401,0.3473598246578399,0.4429464110517125,9.134120781371808e-05,1.0,0.7736091125399716,0.3585475200981774,0.315292398489676,0.9565478671933058,0.0059250464290919,0.5619555499899501,0.0180276934681489,0.0,0.855658992674317,0.0115556796277628,0.0237781332416395,0.0548084217023289,0.0239506741958061,0.0046831970833925,0.2040017824228142,0.4879529577583454,0.1246097126346294,O=C(O)c1cccc(Cl)n1,2,1.858978453,O=C(O)c1cccc(Cl)n1
2852,0.5892037673444819,0.7258469686400714,0.0216156297630594,0.3354665320999425,0.3432561118085585,0.0,0.0003288691159782,0.0371545655379976,0.6545585622082736,0.2716063104292499,9.134120781371808e-05,1.0,0.5593394369276623,0.3669130480432424,0.1165717517263276,0.9983285689039526,0.0,0.5649610386023538,0.0196117167435929,0.0,0.7255911139587108,0.0207210778369684,0.0416008350589682,,,0.0108827665865919,0.0184008321589357,0.5302520131546675,0.7830584732728954,C1NNCN2CNNCN12,1,2.560120539,C1NNCN2CNNCN12
4530,0.4394260889112615,0.9379264726104108,0.008008867950672,0.2413223171489293,0.4306409710597157,0.0126340903972739,0.0094748667453068,0.0108867060429725,0.3542220130532728,0.2691660571059313,0.1053272617810641,1.0,0.4236643604650539,0.359005651568172,0.1219957366230881,0.958628114962512,0.0,0.6577979872328557,0.0072663924857671,0.0,0.7121637583344801,0.1042032998378591,0.0059415143715322,0.0765893176781582,0.0145070877644708,0.1469493020267064,0.0347353764460435,0.4883122319073565,0.0,CC12CCCC(O)(C1)C1CC(C)(C)C1CC2,3,1.472018839,CC12CCCC(O)(C1)C1CC(C)(C)C1CC2
5927,0.5748758453804192,0.9412076148521984,0.0251667689384192,0.0317965832966621,0.3871746800693192,0.0326887160952503,0.1359127205634686,0.0147181203264409,0.3413653845120598,0.4533644635315224,0.0175316273635084,1.0,0.7410243733277584,0.3572277497434377,0.27546133621716,0.8463972873061832,0.0099489743934044,0.5568368936093493,0.0258436450494782,0.0,0.8557786743575659,0.0109890109890109,0.0307923293425097,0.0732731466857112,0.0048356959214902,0.0060459814369954,0.1745499556171033,0.48793304268004,0.0920087453960695,Cc1ccc(S(=O)(=O)N=C=O)cc1,2,1.945856775,Cc1ccc(S(=O)(=O)N=C=O)cc1
4328,0.6153170093099554,0.939139489252288,0.0278944555513767,0.2414699048171919,0.5062583454889047,0.023439002723562,0.0114497752453924,0.0443290126826094,0.3413675349472321,0.385661141983399,0.0728170021624063,1.0,0.6007696603693202,0.3568880329798712,0.1960762758949121,0.9482509304313236,0.0,0.3786706075200671,0.0253084535119699,0.0959471480500043,0.8557286143634419,0.0988721038640169,0.0392763813823128,0.2595173812370613,0.1700616527906663,0.0478827026528535,0.0347656999873717,0.488177892065733,0.2026757013722812,COc1ccc2c3c1OC1C(N=[N+]=[N-])CCC4C(C2)N(C)CCC341,1,3.434568904,COc1ccc2c3c1OC1C(N=[N+]=[N-])CCC4C(C2)N(C)CCC341
11691,0.4394217362388681,0.9356371674861738,0.008008867950672,0.2250223228935828,0.3177786891312647,0.0126340903972739,0.2092524735246358,0.028067809371445,0.3524658694710763,0.2752186441930749,9.134120781371808e-05,1.0,0.6530389083274856,0.3608170477050104,0.2447006706881497,0.9664711759464156,0.0,0.6957397969504873,0.0072663924857671,0.093642810259185,0.7110159857474917,0.0,0.0226588346975709,,,0.0,0.5909140056235099,0.4883123005731435,0.0,OCC(CBr)(CBr)CBr,2,1.967598784,OCC(CBr)(CBr)CBr
6065,0.4423014430682135,0.9352066672714194,0.0184207921772006,0.2566509073642416,0.4646508122432696,0.0362157852837298,0.0109666040127061,0.0174293772923597,0.3490951084433195,0.4374030370112661,0.0771783708415913,1.0,0.4953765086413977,0.3572468293103686,0.1619664259068178,0.950036228441478,0.0119837555257806,0.4150514030407717,0.0167130619062157,0.0,0.8565498880724401,0.024384081499972,0.0184429129379993,0.1525822768974344,0.056942298091203,0.0198067614394121,0.0348412666762386,0.4879405385770586,0.0,CC1CC(OC(=O)C(O)c2ccccc2)CC(C)(C)C1,3,1.566439064,CC1CC(OC(=O)C(O)c2ccccc2)CC(C)(C)C1
7647,0.5756548919087512,0.7396368989604881,0.0061758942180169,0.1140249061242523,0.4141922823378525,0.0,0.1358735487445954,0.0312713404665712,0.3545177107265553,0.3134332199128061,0.0197823962175663,1.0,0.5601442260272819,0.3582114557905122,0.1924266262811434,0.8450301951370102,0.0,0.4729913024617955,0.01574684362709,0.1094316260878255,0.7179181391817291,0.0250125535704988,0.0204415621511217,0.0973735046041341,0.0190096627068851,0.042735095742999,0.1745125487745512,0.5352770672693693,0.1727692553115893,Cc1ccsc1/C=C/C1=NCCCN1C,2,2.376484329,Cc1ccsc1C=CC1=NCCCN1C
3521,0.5815747261507218,0.7295845688355321,0.0170787228567469,0.348206103753498,0.339655642293069,0.012180793724421,0.0109551652553825,0.0050394769050991,0.3473602658162273,0.4198974238282325,0.0103079165089854,1.0,0.6460458091367091,0.3572097999121571,0.2293563331356831,0.949902678071327,0.0048868076169572,0.5243811458471992,0.0154954113611465,0.0530777646239325,0.9952007121456614,0.0115556796277628,0.0180021472049463,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.034958587593458,0.485288484773371,0.1256455591238403,Cc1ccc([N+](=O)[O-])cc1,2,1.66940176,Cc1ccc([N+](=O)[O-])cc1
9734,0.6057692705396323,0.7296047089494935,0.0281280310378273,0.3485713881980158,0.3993929781233188,0.0118621935246749,0.010915560885445,0.0253462621261222,0.3473235654288896,0.3692827031250195,9.134120781371808e-05,1.0,0.6394177607496917,0.3572443586258889,0.1935738794898251,0.9500557893797762,0.0058633814946676,0.5183426172845964,0.0255203749932651,0.0860024547050709,0.8556450600465221,0.0094099417609976,0.0311271885581947,0.0912074114891395,0.0190096627068851,0.0060459814369954,0.034805168071209,0.4880206149546411,0.3422075565773075,CN(C)N=Nc1ccc(C(N)=O)cc1,1,3.551409332,CN(C)N=Nc1ccc(C(N)=O)cc1
7666,0.9956565935706524,0.9599207837233422,0.0399453670896098,0.2341742964400014,0.5636567097381211,0.083436615226478,0.0108578779163349,0.0523551621571364,0.3488572854884552,0.396258817207745,0.1329155166130675,1.0,0.548796953032237,0.3575771983804516,0.1698658483961954,0.9515928480161768,0.0579660082768785,0.4233644216957002,0.0362421651909987,0.127246873531657,0.9951929805945086,0.1070600479184813,0.0418795626351467,0.2832770118195063,0.1044780341832055,0.0742681075215429,0.0608287987986471,0.4132594170805962,0.0,CCCCC(=O)O[C@]1(C(=O)CO)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,2,2.201019115,CCCCC(=O)OC1(C(=O)CO)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C
9245,0.5741401003510076,0.936358615732763,0.0790712405233674,0.2517927585160933,0.5494326362484977,0.0847802766389458,0.0074354736490055,0.1167539526049053,0.3524351246931637,0.3701432183275021,0.1462548574219763,1.0,0.6112033372661262,0.3607121565117411,0.126594171422607,0.9669678444233384,0.0602722710365961,0.5160425958773412,0.0717408092527073,0.0814948914008186,0.8544024997809871,0.0507145643119306,0.0751273599406173,0.1590416662839147,0.227246882966695,0.0244693367263691,0.0348201191600486,0.4881013906761353,0.1777129209481389,CNCC1CCC(N)C(OC2C(N)CC(N)C(OC3OCC(C)(O)C(NC)C3O)C2O)O1,3,1.666120944,CNCC1CCC(N)C(OC2C(N)CC(N)C(OC3OCC(C)(O)C(NC)C3O)C2O)O1
11332,0.4413915526184755,0.5074894767349902,0.0067578534808685,0.3058992155201781,0.2654883583347613,0.0118621935246749,0.0065292127402289,0.0064171610508044,0.3417798493470311,0.3117155067765706,0.0482058353433089,1.0,0.4549299252087643,0.3613794276051043,0.1050752565993124,0.9701978705041332,0.0,0.5330655121914548,0.0061313553995079,0.0280895348853616,0.8546091550500347,0.0,0.0056505834416551,,,0.0,0.0348049418422957,0.488021287284026,0.0,CCCCCC=O,2,1.311389793,CCCCCC=O
5845,0.5741571810587518,0.9356571256362248,0.0257606049209208,0.2632001362687133,0.4850025612500761,0.0588828911346929,0.0107147227673183,0.0301213559821489,0.3472710173301866,0.4720677099972945,0.0662196999478287,1.0,0.6020062922790403,0.3574375165699826,0.1995731126550887,0.950863432817392,0.0176556469590065,0.4196805887910619,0.023372425064205,0.1173005910764251,0.8567803534535132,0.0606101997061406,0.0389209910271383,0.1246147585852403,0.056942298091203,0.0357721301499092,0.0348518822128379,0.4879041819630779,0.058389763597098,CC(=O)N(C)C(=O)Oc1cccc2c1OC1(CCCCC1)O2,2,2.484769478,CC(=O)N(C)C(=O)Oc1cccc2c1OC1(CCCCC1)O2
5415,0.5740445187534065,0.7406437642292912,0.0129456244185355,0.316333352683057,0.4675829569828105,0.0243535917590549,0.0117824927950158,0.0367675219810465,0.3548279322043952,0.341407984447731,0.0097486974477096,1.0,0.5388931963262856,0.356623807156474,0.2020352195229167,0.9469850949684304,0.0,0.4961398483683524,0.0117454787090749,0.1102339071953101,0.8532400849245354,0.0251896231199953,0.0199325768657758,0.2168400486016171,0.0426752498792811,0.0221518327814767,0.0347567563363698,0.4882142215151687,0.0692566225815286,Oc1ccc(-c2ccccc2)cc1CN1CCOCC1,0,4.032367297,Oc1ccc(-c2ccccc2)cc1CN1CCOCC1
4205,0.4413977870658698,0.7079782018751197,0.0067578534808685,0.3793158967557344,0.2677615743295912,0.0118621935246749,0.0116220931454752,0.0059087712177403,0.3253069419521232,0.3671749135809269,0.0103079165089854,1.0,0.512167990599307,0.3564777867565211,0.2191811315916405,0.946218910240762,0.0,0.5389772188819701,0.0061313553995079,0.0,0.855643124772111,0.0,0.005676062267875,0.0307370380080616,,0.0,0.0348050278784036,0.4880212315834514,0.0,C#CC(=O)C=CC,1,3.122391269,C#CC(=O)C=CC
3175,0.5734055553725199,0.9410120347514584,0.0421267245986658,0.032211852686824,0.3733093791564678,0.0320905086442613,0.1359165674628358,0.013174307200049,0.3457631629252368,0.4545949265112858,0.0073150520623366,1.0,0.7827537322089437,0.3574153436553666,0.2281249900785776,0.846193588917651,0.0100431069485116,0.5671850665891149,0.0412312997252204,0.024880933399369,0.8550248378066382,0.0149541498338411,0.0355438946768882,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.174551688588848,0.4879633198301463,0.183273756126109,Nc1ccc(N)c(S(=O)(=O)O)c1,2,1.730570035,Nc1ccc(N)c(S(=O)(=O)O)c1
9450,0.5752073647906724,0.9423303665018528,0.0381796947683049,0.0312151098808814,0.4849504525105516,0.0445509096199252,0.1359387106893436,0.0430119763338551,0.3467735126937112,0.4269293436878181,0.0162303127096417,1.0,0.7740593237004789,0.3572338702788846,0.2875929126169224,0.84510798051814,0.0275497656649389,0.5317742371297524,0.0477936818663457,0.1058167548077451,0.8559446568846485,0.0299678464790418,0.0579171900354871,0.1228414998959346,0.0962106536458378,0.0245841250972969,0.1745520840248449,0.4879221127986383,0.1745259407885692,CN1C(C(=O)Nc2nccs2)C(=O)c2ccccc2S1(=O)=O,1,3.3945830000000004,CN1C(C(=O)Nc2nccs2)C(=O)c2ccccc2S1(=O)=O
7284,0.5749349385689537,0.7418047182570905,0.015305132722342,0.2844126260338563,0.5316552113679722,0.0235816948864559,0.0116923661545522,0.018869816115447,0.3491331818156199,0.3591339098036923,0.0402155468199098,1.0,0.5053244183926818,0.3568943954140552,0.211780168919302,0.948307084754728,0.0,0.3798421636604239,0.0138862448591081,0.0758648655736281,0.8556621104006499,0.0292056535858463,0.0194927458262734,0.3304911061658082,0.0896438087489425,0.0182632529725724,0.0348068289078542,0.4880103090007307,0.0442729987499932,Cc1cc(C(=O)c2ccccc2)ccc1N=Cc1cccc(OCCC(C)C)c1,2,2.263812974,Cc1cc(C(=O)c2ccccc2)ccc1N=Cc1cccc(OCCC(C)C)c1
8557,0.9959619286469346,0.7677182575054523,0.0401631069498604,0.2819899718993363,0.5353069635483158,0.0570833414103219,0.0111292830724979,0.0402536102194037,0.3472518416834289,0.4618849931398452,0.0184810815636996,1.0,0.7385482642388503,0.3571588555912585,0.2624076090093729,0.9496422130095162,0.0341580561521355,0.4799919554956511,0.03643971911424,0.1373435925138429,0.995504268241996,0.0566570478573392,0.0629034845010318,0.2920424563328869,0.2209704373651931,0.033666773605438,0.0608468548725551,0.4132078626881944,0.1805843747343652,NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1,3,1.828604049,NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1
6464,0.5760774535879667,0.7466014867000685,0.0136503097844375,0.2960635520684833,0.4566227745371808,0.0119687072536806,0.0660692722869458,0.0180618496428118,0.3526348659988129,0.3411471208970217,0.0095658209163945,1.0,0.6694694772222763,0.3572165045566036,0.2750020354918077,0.949665425370216,0.0,0.4583982141139696,0.012384835042474,0.1286204550256897,0.8543078337886594,0.0217613412925342,0.0312210284997641,0.1760024186555987,0.0599266313583953,0.0106436637087767,0.2040105774501213,0.4877155855420393,0.1311414783891642,CON=C(Cc1cccnc1)c1ccc(Cl)cc1Cl,2,2.238346361,CON=C(Cc1cccnc1)c1ccc(Cl)cc1Cl
5301,0.5740444817439465,0.9361512122415744,0.0049367564678635,0.2657559119901113,0.4811063822641636,0.011719501361781,0.0113289189054267,0.037204626506676,0.3530235447028312,0.2909246525341852,0.0968694258513439,1.0,0.4610387094286975,0.3569692511450528,0.1328088196032872,0.9486906485066644,0.0,0.4967744041246011,0.0044790862233077,0.0858951583658691,0.8534773113200518,0.0250362652910741,0.0138878999956811,0.1663451786043426,0.032875651131232,0.0126690222675953,0.0347526322824492,0.4882403010179882,0.0625489110241089,CC(Cc1ccc(C(C)(C)C)cc1)CN1C[C@H](C)O[C@H](C)C1,2,2.005,CC(Cc1ccc(C(C)(C)C)cc1)CN1CC(C)OC(C)C1
7939,0.5911509773699979,0.9377052614579025,0.0301035254062827,0.2426450876198715,0.529186896376901,0.0354438884111308,0.0660247407729922,0.0358621833602456,0.3418200406148924,0.4813244804423406,0.0951106864798923,1.0,0.6108763228965026,0.3581672401584803,0.1807598103720291,0.95448980901313,0.006048062309157,0.4329520884222044,0.0273127278604909,0.077502389535415,0.8586581131462453,0.0782620436357271,0.0432798365991678,0.3263318456583629,0.126298244746842,0.0788530057345348,0.2040017883966599,0.4858749823075714,0.0895598338802495,CC12CCC3C4CCC(=O)C=C4CCC3C1CCC2OC(=O)N(CCCl)N=O,2,2.271,CC12CCC3C4CCC(=O)C=C4CCC3C1CCC2OC(=O)N(CCCl)N=O
11820,0.5747669202949817,0.9349716838840264,0.0104119242265286,0.2631064327671463,0.3504906911389081,0.0346731887198399,0.005800870539741,0.0458050285071038,0.3489966049352586,0.3926986896279315,0.0190403006249754,1.0,0.5351123041827937,0.3619910276682128,0.100137196164994,0.9730681616061484,0.0,0.4054889889436219,0.0094466694204486,0.0280895348853616,0.8565143549945116,0.0,0.0188137699941411,0.0213118718430335,,0.0,0.0348406037003049,0.4879504469642302,0.1194213827263013,COC(=O)CCC[N+](C)(C)C,1,2.525334909,COC(=O)CCC[N+](C)(C)C
6936,0.575269693449578,0.9378650898899624,0.019671806647004,0.0212423964134722,0.4446675797355632,0.0335766908642588,0.1429066359061214,0.0180369844099845,0.3489888053458157,0.4692933087642621,0.0307410671113289,0.8714310779722348,0.7036468757125554,0.3584691959512066,0.185914815770211,0.826988828720893,0.006668792743928,0.447719943784418,0.0328981160539501,0.1604712967211621,0.8557341942724451,0.0181055276248427,0.045764181364963,0.0563401561376464,0.0217606316467063,0.0040557676451471,0.1748346631019089,0.4879925620539986,0.0725700387852888,CCOP(=S)(OCC)Oc1cc(C)n(C)c(=O)c1,0,4.6883795710000005,CCOP(=S)(OCC)Oc1cc(C)n(C)c(=O)c1
7019,0.5746753054172544,0.9352022771886812,0.008008867950672,0.2582264629406957,0.5043285429499976,0.0237255842306579,0.066024762144551,0.049351697261886,0.3524253759944649,0.3749754519629379,0.1709065241485393,1.0,0.4572209488795128,0.3609000855498641,0.0985741143476998,0.9679171815715428,0.0,0.5215755307239309,0.0072663924857671,0.0,0.7113025913583547,0.0,0.0186450016552997,0.0320823276506034,,0.0,0.2040017873432089,0.4883121030005521,0.0527872325856908,CCCCCCCCCCCCCCCCCC[N+](C)(C)CC(O)CCl,2,2.045133136,CCCCCCCCCCCCCCCCCC[N+](C)(C)CC(O)CCl
9058,0.4429408038042963,0.7097985539767189,0.0312357726795858,0.2831939745289143,0.4408822031017936,0.0707450846593678,0.0056180277488839,0.0376934242552464,0.3488289853572039,0.4059944628359839,0.0681714385393314,1.0,0.5584087694724108,0.3624006761419466,0.1506262401777916,0.9748493197455836,0.0238338483839645,0.4140104646596609,0.0283400082613458,0.0842686046560849,0.8571641116978773,0.0,0.0370259028078534,0.0890616725659848,0.0233258526649072,0.0,0.0348766121400376,0.4878630223252919,0.0,CCC(=O)OCC(COC(=O)CC)OC(=O)CC,3,1.609270835,CCC(=O)OCC(COC(=O)CC)OC(=O)CC
204,0.5759319852301881,0.7270605909515307,0.0320671430550881,0.2856455185014717,0.3717538798337654,0.0235816948864559,0.0070561077092615,0.0294681099727662,0.3490222778239287,0.4118013076561583,0.0184810815636996,1.0,0.670623729402721,0.3607255553836605,0.1737287724698648,0.9674375870818936,0.0119220905913562,0.407091498090522,0.0290943050591763,0.0801087720399018,0.8565169505562836,0.0051802694592421,0.0308593074939102,0.0541705357013682,0.0239506741958061,0.005735721609601,0.0348406215334743,0.4879502594443999,0.2984711175451117,COC(=O)C(N)Cc1cnc[nH]1,2,1.959313579,COC(=O)C(N)Cc1cnc[nH]1
173,0.4422767891693293,0.739956810804368,0.0184207921772006,0.2968452071060207,0.4124842088214694,0.0362157852837298,0.0660272993501246,0.0179377671254238,0.3417579020842105,0.4022080173130361,0.0095658209163945,1.0,0.6197311679093069,0.3572360528240403,0.2392314332028792,0.9498261999603838,0.0059250464290919,0.3863921426914601,0.0167130619062157,0.0,0.8556683591322671,0.0144410045370474,0.0238270233401245,0.1257346714398293,0.0349164124699611,0.0052359735152472,0.2040017842980319,0.4879385552870612,0.0,C=CCOc1ccc(CC(=O)O)cc1Cl,2,2.334183669,C=CCOc1ccc(CC(=O)O)cc1Cl
1389,0.441104399870982,0.937863122045865,0.0109622122369801,0.0212426089878806,0.423894194268219,0.0335766908642588,0.4200408130414403,0.014436951364793,0.3513579962937238,0.4687468186874353,9.134120781371808e-05,0.8729729048392139,0.8976376107825081,0.3574571022084029,0.3430742353890519,0.8269885813116485,0.006668792743928,0.4501217450801161,0.0249959591242973,0.1560169641507738,0.8541118180617854,0.0181055276248427,0.0496419364582756,0.0730229006955013,0.0479013483916122,0.0045344860777466,0.9999563736068218,0.4882527641236217,0.0,COP(=S)(OC)Oc1cc(Cl)c(I)cc1Cl,2,2.248594131,COP(=S)(OC)Oc1cc(Cl)c(I)cc1Cl
9518,0.5815754230960117,0.7296103906524642,0.020732793602407,0.2699874062508723,0.4227710655985557,0.0239002950862021,0.1358646992809207,0.0168238789915244,0.3472785915524878,0.4211200721765767,0.0103079165089854,1.0,0.6858355287085237,0.3570623933220556,0.2461651791882363,0.8452626745778454,0.0048868076169572,0.390905133601262,0.0303370988308399,0.0530777646239325,0.9952010856128324,0.0094099417609976,0.0302251119790845,0.1176549097924945,0.011514283189158,0.0060459814369954,0.1745121574796832,0.4852874148537367,0.0787776962691375,CCOC(=S)C=Cc1ccc([N+](=O)[O-])cc1,2,2.388489399,CCOC(=S)C=Cc1ccc([N+](=O)[O-])cc1
9762,0.4433980507769615,0.9398537675646348,0.0171697777073972,0.0320367024243062,0.3867720091011578,0.0311759196087684,0.1359277359784914,0.0148958639436175,0.3457485540849483,0.4552148615276824,9.134120781371808e-05,1.0,0.7956598471669747,0.3574576757822915,0.3191833729493986,0.8460229050590572,0.0100431069485116,0.4808741440831178,0.0185880282322515,0.0219728006738215,0.8555136516295356,0.0161929921688284,0.0364345895762709,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.2040105777866266,0.4879657042075197,0.0,CS(=O)(=O)Oc1ccc(Cl)cc1Cl,2,1.936117268,CS(=O)(=O)Oc1ccc(Cl)cc1Cl
2250,0.4440790529518439,0.9400059288047652,0.0319364991389378,0.0333524395554964,0.509829991686882,0.0543020992071293,0.1358613699870962,0.0251909113080888,0.3456863205291625,0.5126383043623288,0.1053272617810641,1.0,0.5635957967485943,0.357950448843477,0.170325886900278,0.8474997230371913,0.0163806072557236,0.520787118021936,0.0319857761175266,0.0517788028056728,0.855852721054263,0.0841419991107975,0.0363244240351149,0.2515949095178064,0.0729140408028952,0.0712807104712267,0.1745527710110986,0.48787951203808,0.0,C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OS(=O)(=O)O)CC[C@@]43C)[C@@H]1CCC2=O,3,1.566431599,CC12CCC3C(CC=C4CC(OS(=O)(=O)O)CCC43C)C1CCC2=O
2624,0.4426009504457986,0.7085622184374574,0.0208238484530572,0.2754723096211436,0.4946606700496733,0.0471633897729119,0.0093195862923866,0.0254887345313112,0.3488704371233939,0.3938408335025419,0.0948361382936225,1.0,0.4987841141506657,0.3589643019375526,0.153148662592269,0.9584459299997202,0.0,0.4098494918297626,0.0188933388408972,0.0561790697707233,0.8568327738300695,0.0126890169052664,0.0250192261730928,0.1772375561826285,0.0154739299563661,0.0296191390299559,0.0348578072008478,0.4878635274678561,0.0,O=C(CCCCC(=O)OCC1CC=CCC1)OCC1CC=CCC1,2,2.0340000000000003,O=C(CCCCC(=O)OCC1CC=CCC1)OCC1CC=CCC1
1775,0.5761540550126216,0.7655501922099839,0.0138126249529879,0.2804477187268812,0.4878575540843405,0.0,0.0660274805187542,0.0097176174564247,0.3490933151197378,0.4484852007252458,0.0286976568648714,1.0,0.6012463818827651,0.3566238337986859,0.2625912663596209,0.9470686686587796,0.0,0.4801350114207078,0.0125321025125267,0.0985066915012956,0.8557080929896705,0.054166445695559,0.0261559406524924,0.2877975161662437,0.113518866218736,0.0348070856740245,0.204001786885306,0.4880189075766512,0.1222978513847521,O=c1nc(-c2ccccc2)c2cc(Cl)ccc2n1CC1CC1,2,1.948390608,O=c1nc(-c2ccccc2)c2cc(Cl)ccc2n1CC1CC1
12727,0.5749380343879078,0.7610233859713494,0.0330251984401908,0.2668626335124706,0.4838226200850128,0.0706023924964739,0.0099498914626402,0.0456369674027581,0.3488473599476556,0.4302082720412513,0.0205244918101572,1.0,0.6162297739129403,0.3581812296928609,0.1927917382138341,0.9546482286005226,0.0235981494225823,0.3775788873053786,0.0299635423214381,0.0499103975295991,0.8568989576838301,0.0200628419829468,0.0440813390986926,0.0806220958708,0.1997104411046825,0.0092917411603943,0.0348663328975783,0.4878586846091698,0.0569172707402329,COC(=O)C1=C(C)N=C(C)C(C(=O)OC)C1C1=COCCO1,2,1.946337149,COC(=O)C1=C(C)N=C(C)C(C(=O)OC)C1C1=COCCO1
11327,0.5911426850224968,0.7051385103025627,0.0129337476988855,0.3347244330557012,0.2688426195880703,0.0,0.0040124333645318,0.0183580028414777,0.3418378619510552,0.2318228331299099,0.0205244918101572,1.0,0.6021191208795375,0.3636280843504548,0.1064015117913186,0.9815560921950762,0.0,0.5622088367076692,0.0117347030405344,0.0572634389105794,0.8585997825665727,0.0,0.0185624022502547,,,0.0,0.0349000300736589,0.4858770312492673,0.3473407633336438,CCN(CC)N=O,1,2.611243089,CCN(CC)N=O
6090,0.5754930318288982,0.938857684819317,0.0173004216235475,0.2585824298364108,0.3740345873745397,0.0255173866864474,0.0075436291481355,0.0329757944668407,0.3538288404154233,0.2725683917549488,0.0852598642413507,1.0,0.5322329146507105,0.3604599494698798,0.1074335840786135,0.9659217460294172,0.0,0.6054601418515448,0.0156965571739013,0.0484629049804785,0.7274375549575814,0.0219780219780219,0.018420096828467,0.0258174941318504,,0.0070247956250888,0.0347648291928928,0.4876994582193367,0.1075128984786848,CC1(C)CC(O)CC(C)(C)N1O,2,2.216259912,CC1(C)CC(O)CC(C)(C)N1O
322,0.575039237478532,0.754337937285465,0.0165561471921455,0.2868947890362296,0.4125317027876736,0.0243535917590549,0.0660273205635391,0.0184991019001154,0.352325455972325,0.4428882360649365,0.0292568759261472,1.0,0.6386057652686054,0.357187021599875,0.2012287921044634,0.9495743829298604,0.0060386978745332,0.4623179793355667,0.0150212819453673,0.0308318529378149,0.8539756828684821,0.01366484520812,0.0244338657307036,0.0795644260808216,0.0701041921780055,0.0052359735152472,0.2040017842548613,0.4882159952058241,0.0770293794416182,C/N=C(\O)Oc1cccc(C(C)C)c1Cl,0,3.81327782,CN=C(O)Oc1cccc(C(C)C)c1Cl
8118,0.5751607326183434,0.9412035566227044,0.0336823769274926,0.0315782652526485,0.436776757528881,0.0208265225705754,0.135912704443776,0.0136102297884916,0.3469050543290401,0.4266271298921255,0.0073150520623366,1.0,0.7201274810823138,0.3574441216566704,0.2507571533455034,0.8463993288491435,0.0099489743934044,0.5502939080314234,0.0335697993929706,0.0519906187179018,0.8550212282397438,0.0173335194416442,0.0382456914191007,0.1050877979156592,0.011514283189158,0.011453671630525,0.1745499566030537,0.4879906823478637,0.2128961644898092,Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1,3,1.396670141,Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
5881,0.4422705886724201,0.9352031335371344,0.0104119242265286,0.2597484411120441,0.4541269422086009,0.0235816948864559,0.0107212229098387,0.0127756549743119,0.3472432352603536,0.3896622876281936,0.0890721365479959,1.0,0.455786762203426,0.3578512333761018,0.1333473612394092,0.9530037831423024,0.0,0.4108408504914964,0.0094466694204486,0.0776682042085093,0.8565185661147959,0.0270780175251474,0.0122236030313212,0.1128674246829833,0.055414709301047,0.0346690579548461,0.0348393029975182,0.4879542660609467,0.0,C=C(C)C1CCC(C)=C1CC(C)(C)COC(=O)CC,3,1.54721497,C=C(C)C1CCC(C)=C1CC(C)(C)COC(=O)CC
2850,0.5732469789444046,0.7395709601826668,0.0103010748431283,0.3363140973565106,0.3209050782801613,0.0,0.0112017672657704,6.257541731269304e-05,0.3543451502614697,0.3020478371968331,0.0205244918101572,1.0,0.4751170418987293,0.3569948325622545,0.165894862687515,0.9488601784572273,0.0,0.5915740995541601,0.0093460965140712,0.024880933399369,0.5937779394871201,0.0179449798006093,0.0058003989619959,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.0174252427581956,0.5357765659340648,0.1213130444007248,Cc1ccc(N)c(C)c1,1,2.403106186,Cc1ccc(N)c(C)c1
7015,0.4422539813437982,0.7480764659383144,0.0147667214315406,0.2760894420811587,0.4503043040772374,0.0244962839219488,0.0115651881184061,0.0112589689847476,0.3473809172036668,0.4039324418723102,0.0838774673998598,1.0,0.4817984274499101,0.3568606295188352,0.179893224608469,0.9481562282375166,0.0059250464290919,0.5782975439402683,0.013397747885275,0.0,0.8556559148161196,0.0449048609966587,0.0113934833292325,0.2537600896182884,0.0905094303018445,0.0534422323715716,0.0348385802676733,0.4879529305191814,0.0,O=C(O)C1CCc2cc(C3CCCCC3)ccc21,1,2.930102008,O=C(O)C1CCc2cc(C3CCCCC3)ccc21
9652,0.5751776472254948,0.9378632668644008,0.0264296601278726,0.0307410193269119,0.4449445499756994,0.0448711045117825,0.1357304943945888,0.0190537640761126,0.3417559895554876,0.57002770741457,0.0199652727488814,0.8334352382985145,0.6797711246233675,0.3584684444011798,0.1916720456338738,0.8698212033511582,0.007764696462892,0.4647886272850417,0.0275030980047053,0.168826310246132,0.8558331880063198,0.0166750357136659,0.0452734545065728,0.0745476722007912,0.0217606316467063,0.0040557676451471,0.1650821904464227,0.4879575103612213,0.0756571826939097,C=CCn1c(C)cc(OP(=O)(OC)OC)cc1=O,0,5.0455853280000005,C=CCn1c(C)cc(OP(=O)(OC)OC)cc1=O
4577,0.6024072936067155,0.75247650712041,0.0361566935212494,0.2944681826185379,0.4969817076313788,0.0248148841216949,0.0660693593102007,0.0306207697156898,0.3472954077433748,0.4399101264009159,9.134120781371808e-05,1.0,0.746140182279612,0.3574215877053011,0.2646276960159742,0.9506943014420762,0.0048868076169572,0.4714728859652808,0.0328047269265997,0.1374222704164062,0.9952015047438798,0.0254512460363391,0.0561289929103707,0.1608552251210907,0.0663310963986106,0.0105804675147421,0.2040105817030382,0.4852872078830702,0.2140893474884622,CN(CCO)c1ccc(N=Nc2c(Cl)cc([N+](=O)[O-])cc2Cl)cc1,2,2.117021994,CN(CCO)c1ccc(N=Nc2c(Cl)cc([N+](=O)[O-])cc2Cl)cc1
6848,0.5746872698662566,0.9407989765401676,0.0270432906431243,0.0290625440846613,0.4323481658652853,0.0556382470856115,0.1358087866247692,0.0513602241187384,0.3513992523815672,0.5329457538232943,0.0205244918101572,0.6713249100021175,0.6835789451610439,0.3637467135974969,0.1292745557746745,0.8695355876781296,0.0153781056260462,0.5510280817758562,0.031583484492017,0.0,0.8552081997421354,0.0,0.0590818088946548,,,0.0,0.1650965084647113,0.4880656043603036,0.1460826151313533,CCOP(=O)(OCC)OP(=O)(N(C)C)N(C)C,0,4.879942024,CCOP(=O)(OCC)OP(=O)(N(C)C)N(C)C
1934,0.581588490554511,0.7463073874035213,0.0337021714602426,0.3015669006110013,0.511320795985629,0.024042987249096,0.0110575464511363,0.0160491858514079,0.3472773063094678,0.4283809011850509,0.0766292744690516,1.0,0.5902467010900206,0.3571854126967101,0.1899646914087485,0.9498316460776882,0.0048868076169572,0.5244398859905224,0.030577755428243,0.1839568714660399,0.9952015775973576,0.0182573660289723,0.0375083521737958,0.2126947075695066,0.0491289163391381,0.0106436637087767,0.034959863240116,0.4852871370901745,0.1464108514942214,CCCCCCCC(=O)Nc1ccc(Cc2ccccn2)c([N+](=O)[O-])c1,1,3.550763857,CCCCCCCC(=O)Nc1ccc(Cc2ccccn2)c([N+](=O)[O-])c1
13198,0.4428617437246742,0.9378634181329016,0.0177200657178487,0.0307406593074371,0.4447008522908636,0.0448711045117825,0.2091795235145981,0.014436951364793,0.3513537253396509,0.5700388395194893,9.134120781371808e-05,0.8334660474975618,0.8095293441048812,0.3571036285730595,0.2979431970224391,0.8698212600951335,0.007764696462892,0.4705487522012008,0.0196009410750525,0.13032824840507,0.8551058082112176,0.0154168328399009,0.0495760585192341,0.1094339024654252,0.0456588129002588,0.0052359735152472,0.5908965431134419,0.4881025507013381,0.0,COP(=O)(OC)O/C(=C\Br)c1ccc(Cl)cc1Cl,1,3.2230000000000003,COP(=O)(OC)OC(=CBr)c1ccc(Cl)cc1Cl
266,0.5740460646239944,0.7293389859919168,0.0092915536728755,0.3200693873682411,0.3869215551186611,0.0126340903972739,0.0109617245270194,0.0251354783948393,0.3524335008461849,0.3024720897254222,0.0205244918101572,1.0,0.5152398226518565,0.3572083894790482,0.1487134097944278,0.9498990285552936,0.0,0.475355594903064,0.0084301646881341,0.0821443723099485,0.7128411065872853,0.0115556796277628,0.0128688346799845,0.0856699057016865,0.0072535438822354,0.0060459814369954,0.0347353143821817,0.4883122086679585,0.1038225994995381,CCN(CCO)c1cccc(C)c1,2,2.116770093,CCN(CCO)c1cccc(C)c1
1786,0.9958123135669948,0.9361098637795104,0.0,0.2433234466996547,0.2713724998723041,0.0217247049922487,0.0663045671600852,0.0103917792287625,0.352265630792216,0.4320302921120336,0.0151688587444089,1.0,0.7425946252695479,0.3640395174614798,0.4268436731089768,0.98174978823866,0.0101422204129958,0.6685950591741445,0.0,0.0,0.9952992524141296,0.0,0.0275574343173061,,,0.0,0.2040224726782871,0.4132067202643222,0.0,FC(Cl)C(F)(Cl)Cl,3,1.3367803459999998,FC(Cl)C(F)(Cl)Cl
3206,0.4429742878239451,0.7444389872484067,0.097108018765217,0.2578791213599776,0.6063036256177141,0.1841665139090454,0.0114027040057468,0.1279937167829063,0.3490511696524384,0.4225554287055671,0.1104008156127049,1.0,0.5852651674617309,0.3570557211114656,0.1966379276133027,0.9490406941376732,0.0791462774901931,0.4227961539043675,0.0881054578761156,0.0265811120099755,0.8566521197602522,0.0664237584552966,0.0926738488174375,0.3823628499579605,0.3485502921799088,0.0218723589585678,0.0349010531754702,0.4878921152710656,0.0,CC1OC(OC2C(O)C(OCCc3ccc(O)c(O)c3)OC(CO)C2OC(=O)C=Cc2ccc(O)c(O)c2)C(O)C(O)C1O,3,1.920535154,CC1OC(OC2C(O)C(OCCc3ccc(O)c(O)c3)OC(CO)C2OC(=O)C=Cc2ccc(O)c(O)c2)C(O)C(O)C1O
6688,0.995809262784283,0.9400756870761232,0.0363902690077,0.0313319601617504,0.5203489139104825,0.054413421087499,0.2091795964400867,0.030310128566566,0.3467737382267055,0.4184846155247346,0.0197823962175663,1.0,0.8113006172647944,0.3570383850836964,0.2828104824424701,0.8464666863506162,0.0384049386805398,0.5378763905841658,0.0360266518201899,0.1216886033996204,0.9953502900917542,0.0562298194239652,0.0626877572189212,0.2081576597570423,0.1974042865589316,0.0205641177496202,0.5908965442220786,0.4132079116294378,0.1412100609065968,CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Br)cc23)c1F,2,2.221644105,CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Br)cc23)c1F
5637,0.9956567301161036,0.7753839016164049,0.0270393317365743,0.3055700593216141,0.5385762445711235,0.0108623524961243,0.0107112210244239,0.0569844700389418,0.3488936810985487,0.4715884425907852,0.0286976568648714,1.0,0.6449886790661183,0.3574421627712275,0.1912975166505836,0.951042539712564,0.0,0.4695236256426108,0.0245326053770585,0.2297032365514474,0.9951932047897626,0.067535883369927,0.0607907151546146,0.1727304895413551,0.0423362891943787,0.0300438128839126,0.0608287942896862,0.4132594515573413,0.2710555342066933,Cn1c(=O)c2c(ncn2CCCCN2CCN(c3ccc(F)cc3)CC2)n(C)c1=O,1,3.069734113,Cn1c(=O)c2c(ncn2CCCCN2CCN(c3ccc(F)cc3)CC2)n(C)c1=O
11571,0.1394099115352869,0.7131706069158252,0.0,0.0830721397358743,0.3888966969920191,0.0524636693061131,0.4200641124052211,6.257541731269304e-05,0.6190747963040955,0.4485057942361646,9.134120781371808e-05,1.0,0.4710602384416982,0.3574751084814442,0.2841684467711377,0.8637070990276426,0.0,0.6531326566307103,0.0,0.0,0.5755816549561823,0.0126890169052664,0.0068249575586767,0.1042948137152223,0.0072535438822354,0.0139625960406593,0.9999569717096312,0.7861667306433122,0.0,c1ccc([I+]c2ccccc2)cc1,2,2.466614332,c1ccc([I+]c2ccccc2)cc1
8720,0.4394279261772598,0.9361792138013684,0.008008867950672,0.2654795956326866,0.3732488819438992,0.0126340903972739,0.0113130720623636,0.0052246875684245,0.3531034950988962,0.332180568491246,0.0489479309358998,1.0,0.4530366483505027,0.3569449675947837,0.1525320036737609,0.9485309662838824,0.0,0.6010620865705558,0.0072663924857671,0.0,0.7122072411947374,0.0149541498338411,0.0058455044214865,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.0347353927058432,0.4883122173041421,0.0,Cc1ccc(C(C)(C)C)c(O)c1,1,2.664050092,Cc1ccc(C(C)(C)C)c(O)c1
9802,0.4428159228467652,0.9378665717504088,0.0177200657178487,0.0307398647945226,0.4722254782665905,0.0448711045117825,0.2092865289810603,0.0134201716986649,0.3515662900161086,0.5705094315566397,0.0205244918101572,0.8291143851837339,0.8005512448163145,0.357103468703654,0.2912733036702259,0.8698212956939692,0.007764696462892,0.47221507522159,0.0196009410750525,0.0463115495032625,0.8551127369230116,0.0154168328399009,0.0560822807445869,0.1070568847784113,0.0701041921780055,0.0052359735152472,0.5909068004011656,0.488106944996705,0.0,CCOP(=O)(OCC)OC(=C(Br)Br)c1ccc(Cl)cc1Cl,1,3.791224158,CCOP(=O)(OCC)OC(=C(Br)Br)c1ccc(Cl)cc1Cl
8942,0.144062578946023,0.7324285957328266,0.0,0.3400828431253234,0.4492314381730491,0.0,0.0121142882886795,6.257541731269304e-05,0.6191934751508096,0.3164756625170029,9.134120781371808e-05,1.0,0.3852790809940761,0.3564570793071112,0.2576543773315342,0.9461855190398006,0.0,0.5820781656669047,0.0,0.0,0.5892136315696032,0.0188198835219952,0.0,0.2412519630830374,0.0349164124699611,0.0200085774776548,0.0029961909642856,0.7845498064388965,0.0,c1ccc(-c2ccc(-c3ccccc3)cc2)cc1,3,1.362312795,c1ccc(-c2ccc(-c3ccccc3)cc2)cc1
1509,0.5741371445914287,0.7515311659488579,0.0049367564678635,0.2804872547060411,0.4945941889896144,0.011719501361781,0.0117297162038149,0.0315426080321279,0.3548426018738339,0.3229842282219122,0.0560031246466569,1.0,0.4850180323294981,0.3568972556255599,0.1877153072664497,0.948327302280335,0.0,0.505234244142996,0.0044790862233077,0.0572634389105794,0.8534789803740944,0.0341459418417483,0.0139647936774075,0.3435006589603027,0.1042513645624048,0.0261415541241686,0.0347526287487289,0.4882403019341061,0.0573205651120823,CN1CCC(OC2c3ccccc3CCc3ccccc32)CC1,2,2.311664875,CN1CCC(OC2c3ccccc3CCc3ccccc32)CC1
705,0.4429333449436634,0.7687108703316472,0.0171697777073972,0.2957753821703319,0.4304052585108885,0.0354438884111308,0.0660273738969375,0.012131138249959,0.3489257308282167,0.4441562846623621,9.134120781371808e-05,1.0,0.6096602563970636,0.3557756758729148,0.3638837454975638,0.942755606265276,0.0118500928581839,0.4848565490770936,0.0155780248199565,0.0690996457593082,0.8573407078148151,0.0402550714732658,0.0244646257330397,0.1778431625558453,0.1548092105636334,0.0125472538770522,0.2040017846922578,0.4879424026539755,0.0,O=C1OC(=O)c2ccc(Cl)c3cccc1c23,2,1.827574687,O=C1OC(=O)c2ccc(Cl)c3cccc1c23
9745,0.5742729291774948,0.7452824488528336,0.010574239395079,0.2524605192258957,0.440977728282276,0.0126340903972739,0.0081575105296574,0.0609975648243149,0.3545250399553489,0.2823194010763894,0.056653548584293,1.0,0.5058170860095704,0.3599332905537639,0.1214075591086039,0.9632248318433416,0.0,0.5363008805091753,0.0095939368905012,0.1095844262861803,0.7122397984346059,0.0404181005077938,0.0203874977186729,0.1585016078120975,0.088255949006193,0.0332890317602814,0.0347353558353173,0.4883121334942198,0.1597377466069219,CC1CC2CN(C)CC(C2O)C1N1CCCC1,1,2.678290702,CC1CC2CN(C)CC(C2O)C1N1CCCC1
8007,0.5769990032354435,0.9383638901752174,0.0290425384508798,0.2583149934585748,0.5504528823111796,0.0118621935246749,0.0116016638087876,0.0546197443179793,0.3254002863878111,0.3599643877327368,0.0731016730374123,1.0,0.5288721574734124,0.3568915527038206,0.1839489064788692,0.948334984377732,0.010872698932471,0.5054030710397848,0.0263501014708787,0.0858951583658691,0.8556462369927514,0.0252709871266166,0.0320992657327822,0.1931902110784632,0.0086357123918685,0.043337063804904,0.0348052156812956,0.4880204444745886,0.1552257515997503,N#CC(CCN1CCC(C(N)=O)(N2CCCCC2)CC1)(c1ccccc1)c1ccccc1,1,3.128920013,N#CC(CCN1CCC(C(N)=O)(N2CCCCC2)CC1)(c1ccccc1)c1ccccc1
4997,0.5736092070655519,0.7460719877749011,0.0271343454937746,0.3391245153644513,0.3876713411015388,0.0463723883333125,0.0089498244197229,0.0192555244258924,0.34727227014901,0.4688469256639033,0.0103079165089854,1.0,0.6656165441227379,0.3590946572532708,0.2165693796044419,0.9591322143449532,0.0059250464290919,0.3851309824442462,0.024618810725382,0.0568285506798531,0.8566805322346867,0.0186706768388029,0.0308430430204872,0.0443516580794137,0.0456588129002588,0.0074047847574889,0.0348522461234816,0.4878939825057651,0.094918684986238,COC(=O)c1occc1NC(C)=O,2,2.183656502,COC(=O)c1occc1NC(C)=O
6231,0.5741457991443764,0.9423139508464168,0.0257606049209208,0.0212404795595426,0.453884512122246,0.0544032134348342,0.142907055693001,0.041547227200727,0.346757282915897,0.4687780299689081,0.0073150520623366,0.8717243065669362,0.7648468115075496,0.3574605695633833,0.2128622169559941,0.8269885487735519,0.0166177671373325,0.4477116102026576,0.0414324455379752,0.1755231075299393,0.855162367651103,0.0088432731222457,0.0574236868870205,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.1748350545888184,0.4879416691048576,0.0650265844702974,COP(=S)(OC)Oc1ccc(S(=O)(=O)N(C)C)cc1,0,3.944146417,COP(=S)(OC)Oc1ccc(S(=O)(=O)N(C)C)cc1
2184,0.5737729511581244,0.7462446281538938,0.0347037748173954,0.2834122374505959,0.4953954793958804,0.0480779788084048,0.0109903917832894,0.0426151722883315,0.3472292025140059,0.3703454699234541,0.0778287947792274,1.0,0.5752187470863299,0.3572003594128208,0.1554312231740003,0.949787190558114,0.0060587090966886,0.3842504992146547,0.031486503475153,0.1080337737127849,0.8558445433888461,0.011912857576339,0.0372637139984056,0.1759725889149188,0.0789463181161249,0.0052359735152472,0.0348204912724941,0.4879711803632109,0.1030287482647649,CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1,2,2.021747319,CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1
7077,0.5732553231324513,0.937856536871696,0.024367069815317,0.0157236814802416,0.3523074010284736,0.0342466541008474,0.1437060430685485,0.0262239046331637,0.3472865404692409,0.3780735143283947,9.134120781371808e-05,0.8954446954189312,0.8213861923525415,0.363829772239861,0.2052496513328722,0.8235003924038992,0.0115147048904535,0.5260359466444274,0.0462455774860364,0.0622072743309023,0.855664585010911,0.0,0.0429899003213659,0.0129087470659252,,0.0,0.1749161471164507,0.4880008529233501,0.0960034942504121,COP(=S)(OC)SCC(N)=O,2,2.36677318,COP(=S)(OC)SCC(N)=O
11215,0.5765894646310785,0.7454420083202413,0.085464874601635,0.2801171613505053,0.5590510152805577,0.0845791484179224,0.0109362846351347,0.089309814203681,0.341789905536269,0.4272892234385097,0.0457860825668907,1.0,0.7020529126689322,0.3572448449166475,0.2186924505286551,0.9500575670258812,0.0479412033725076,0.5192889881729916,0.0775417108169752,0.1059409365694615,0.8562618003596513,0.0386315664893269,0.0873335592425642,0.2633734640631236,0.1425353908629781,0.0146885646171729,0.0348769204436089,0.4878636937255466,0.2606741827706482,NC1=NC(=O)C2C(=NCC(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)N2C=O)N1,3,1.772180465,NC1=NC(=O)C2C(=NCC(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)N2C=O)N1
8513,0.4427591270892401,0.9411966946097752,0.0135157069617371,0.0305785195001518,0.3728707085303748,0.0208265225705754,0.2091795217327513,0.0138407691049585,0.3468089848388374,0.4035545571556359,0.0073150520623366,1.0,0.8204421377222283,0.3574723955805462,0.3314903299203639,0.8450918995521385,0.0097643157379881,0.5249052576728808,0.0152727142113108,0.0195670613903706,0.8550184316290761,0.0109890109890109,0.0300834446583231,0.0777091382754388,0.0048356959214902,0.0060459814369954,0.5908965423016769,0.4879910979575398,0.0,O=S(=O)(CCl)c1ccc(Br)cc1,3,1.555573239,O=S(=O)(CCl)c1ccc(Br)cc1
10245,0.5736081504861275,0.9379449857363288,0.0182782715414002,0.257371756186826,0.3744437052270828,0.0237243870493498,0.0087025485389548,0.0118802508362567,0.3489077106706049,0.3746541888421587,0.0394734512273189,1.0,0.5839218488785554,0.3593280100801449,0.1673346376696563,0.9601121883248384,0.0053748415262029,0.5305430615056697,0.0165837538837305,0.0271232965799036,0.8558271434930887,0.0176865462444915,0.0182917868579799,0.0535255852675261,0.0072535438822354,0.0045344860777466,0.0348148416995631,0.4879713061488863,0.1034030687791628,CCC1(CC)C(=O)C=CNC1=O,2,2.33116245,CCC1(CC)C(=O)C=CNC1=O
6116,0.4407525335071864,0.7051397928984644,0.00730814149132,0.2802872733165114,0.4203113984473633,0.023439002723562,0.007365699182962,0.0202870554552365,0.3527083172650615,0.3287034593856233,0.1133175503044632,1.0,0.4455320945244301,0.3608083550714158,0.103669916082806,0.9674452782264938,0.0,0.5081457935733031,0.0066306280418814,0.0311036371654511,0.8538012276309468,0.0,0.0128371889644552,0.0567026503986383,,0.0,0.0347858489415492,0.4881902592565756,0.0,COCOC1CCCCCCCCCCC1,3,1.483589199,COCOC1CCCCCCCCCCC1
11178,0.4432955245926471,0.93682197680666,0.0416476969061145,0.2605401704135534,0.5844346764270387,0.0943267795458238,0.007924507386502,0.0498981139791817,0.347121930104907,0.4572667492795198,0.2125149209458172,1.0,0.4949712891351612,0.36077038448639,0.1252595039126851,0.9672431179463122,0.0420061381334511,0.4101300449440525,0.0377866776817944,0.0302896683678868,0.857533550063849,0.0,0.0498828084901571,0.2804422617015385,0.0598034385272292,0.0,0.0348959406969578,0.4878617550673029,0.0,CCCCC(CC)COC(=O)CC(CC(=O)OCC(CC)CCCC)(OC(C)=O)C(=O)OCC(CC)CCCC,2,2.316999461,CCCCC(CC)COC(=O)CC(CC(=O)OCC(CC)CCCC)(OC(C)=O)C(=O)OCC(CC)CCCC
3632,0.5732475453537333,0.9410120347514584,0.0318256497555375,0.032211809460076,0.3733093791564678,0.0320905086442613,0.1359165739140396,0.013174307200049,0.3457631629252368,0.4536446027067327,0.0175316273635084,1.0,0.7293184799661174,0.3572032308798997,0.2217286613828007,0.8461935714615952,0.0100431069485116,0.5665827097967815,0.0318852032111491,0.0,0.855024791206542,0.0149541498338411,0.0297084224142219,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.1745516885365779,0.4879634429658405,0.0917388146929893,Cc1ccc(N)c(S(=O)(=O)O)c1,3,1.272308814,Cc1ccc(N)c(S(=O)(=O)O)c1
10811,0.1210697122936457,0.504191199226091,0.0,0.3057808220941893,0.2363822512865371,0.0,0.0065844398714864,6.257541731269304e-05,0.3524214291955359,0.1723533110603547,0.0584224106444807,1.0,0.3434238403478111,0.3613329196931024,0.0710770696086992,0.9700332840532604,0.0,0.7383824146005934,0.0,0.0,0.3077935437142826,0.0,0.0,,,0.0,0.001628509969196,0.7923555093590373,0.0,CCCCCC,3,0.935352984,CCCCCC
6945,0.5742812448765908,0.7317004502380509,0.0129772956709356,0.2816260374342778,0.4754516006910805,0.0235816948864559,0.0113127934647164,0.0558874113978096,0.3491338764020635,0.4596913479770229,0.0280472329272353,1.0,0.5594667701774099,0.3569699000908572,0.1810598017192209,0.9486970607274104,0.0,0.4327301831636589,0.0117742138251827,0.116727011303684,0.8565651350364194,0.0392425479925791,0.0268690513397825,0.1670236202150631,0.0203921425511347,0.0340746365814247,0.0348394474627591,0.4879538137772579,0.1288373351081246,CN1CC(CCN2CC=C(c3ccccc3)CC2)OC1=O,1,2.925456185,CN1CC(CCN2CC=C(c3ccccc3)CC2)OC1=O
11732,0.5815798686474885,0.7478724578066559,0.0273797976998752,0.2955120215119854,0.3733088380825152,0.012180793724421,0.0660676615902262,0.0050394769050991,0.3473229941882696,0.4476696902228275,9.134120781371808e-05,1.0,0.8400153068650337,0.3574174428251392,0.3377464977379157,0.9506796137756044,0.0048868076169572,0.5250504855881901,0.0248415078752177,0.0265388823119662,0.9952008176604084,0.0174717961865183,0.0354781692702452,0.0730229006955013,0.0479013483916122,0.0045344860777466,0.2040105721095152,0.4852884179107289,0.1958467097867442,Nc1cc(Cl)c([N+](=O)[O-])cc1Cl,2,1.865754804,Nc1cc(Cl)c([N+](=O)[O-])cc1Cl
11776,0.5741161595306414,0.7703307171650182,0.0646014370830776,0.3133501248024704,0.5517428971322813,0.0742607486384455,0.0118791933432691,0.0854569899611838,0.3489042776389378,0.4148376293442844,9.134120781371808e-05,1.0,0.6377172580016683,0.3565758374841245,0.1933895150408764,0.946671208984778,0.011480731229205,0.5339113127072252,0.0586124530809431,0.2215521835304764,0.8558277178283906,0.0419855857890302,0.061938775747923,0.3105373207936808,0.2964585278096152,0.0124698367138032,0.0348263233878425,0.4879715014438687,0.1572388852511908,O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21,2,2.8140756660000004,O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21
10684,0.6043316539211732,0.7427807807638465,0.0164571745283952,0.3354806207278647,0.3441204107962053,0.0,0.010991447749879,0.0156410707497076,0.3548211336916068,0.3663008737580006,0.0103079165089854,1.0,0.5828968636826736,0.3571349284585168,0.2343069361247157,0.9496709767865852,0.0,0.588713905124777,0.0149314847075303,0.0,0.7346477380512021,0.0290312157572871,0.0201583678847097,0.0755652317859933,0.0239506741958061,0.0115191417335439,0.0192726459427963,0.5244815000812909,0.3794438442665646,Cc1ccc2[nH]nnc2c1,2,1.920234235,Cc1ccc2[nH]nnc2c1
4603,0.3468756978647294,0.934976114154327,0.0,0.115156932531813,0.3513761774128421,0.0,0.1361427934457488,0.0126036686141093,0.3417583469147576,0.3331745387613365,0.0047019124226046,1.0,0.761609170793376,0.3597048000173829,0.3972999469203904,0.8418293375965505,0.0031014011011246,0.6588065871124517,0.0297013343869542,0.0251673370741379,0.5714107518523495,0.0,0.0353051986937114,0.0105399478433887,,0.0,0.2040282054181054,0.7897393926748364,0.0,C=CCSC(=S)SC(Cl)(Cl)Cl,2,2.089118867,C=CCSC(=S)SC(Cl)(Cl)Cl
8496,0.4400429766505458,0.941297633969018,0.00365407074566,0.2398768602710356,0.4426946183684112,0.011719501361781,0.0098222767772289,0.0129117818656008,0.3525821028742455,0.2705950750654438,0.096594877665074,1.0,0.4202291024799739,0.3595449596784775,0.1201806492578774,0.9612517218734408,0.0,0.4886047333447881,0.0033153140209407,0.0311036371654511,0.853584497544486,0.1153863989039921,0.0062417290652581,0.0953070480613632,0.0190096627068851,0.1215714080570602,0.0347571595579994,0.488221289278774,0.0,COC1(C)CCC23CC1C(C)(C)C2CCC3C,3,1.577696136,COC1(C)CCC23CC1C(C)(C)C2CCC3C
4690,0.9965241131914018,0.936183924758405,0.0428551634038678,0.2750017841088891,0.5246310765650406,0.1057905249284318,0.0111814590970165,0.0482983858496758,0.3490809211586539,0.4736528269004757,0.009205005846731,1.0,0.7090691237656856,0.3572090863253229,0.2266220749058756,0.9498822757912392,0.0232846357662401,0.4177179285712813,0.0388822039834054,0.024880933399369,0.99661940818953,0.0268670074101802,0.0602760143452252,0.2252769272581153,0.0956728887406726,0.0104719470304945,0.0608763822565619,0.4131879137982451,0.04640698733727,O=C(OCCOCCO)c1cc(O)ccc1Nc1ccc(O)c(C(F)(F)F)c1,2,2.6035092,O=C(OCCOCCO)c1cc(O)ccc1Nc1ccc(O)c(C(F)(F)F)c1
1294,0.5958521808222248,0.7626867767923077,0.02182149290366,0.2958703106328958,0.4770025689322066,0.0244962839219488,0.0660693468048884,0.0211459146983685,0.3473368606358181,0.4519184145118501,0.0097486974477096,1.0,0.7008939829568899,0.3568315217504175,0.3118892948493091,0.9481328358967002,0.0059250464290919,0.4812588547815447,0.0197984949982938,0.0675090238903864,0.8556601324758314,0.061174574352543,0.0375989965053357,0.2166949656415098,0.0975380761484625,0.0241334538429121,0.2040105791407388,0.4879527557245348,0.1294962611928583,O=C(O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12,2,2.276276585,O=C(O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12
7886,0.602402319689576,0.7281269570552844,0.0110691027138304,0.228992194224893,0.4460327799499952,0.0,0.2091795420333011,0.0143113477691795,0.352952623874064,0.3363105634204361,9.134120781371808e-05,1.0,0.5923076936986608,0.3574269981698563,0.2443302171799349,0.950700575627799,0.0,0.4637655075550501,0.010042923079686,0.1061117006653696,0.7400909024573807,0.021916218546247,0.0261503891889666,0.1420215849288971,0.0215683802248714,0.012091962873991,0.5908965429496309,0.5251143174426324,0.2122364703151372,CN(C)c1ccc(/N=N/c2cccc(Br)c2)cc1,3,1.369,CN(C)c1ccc(N=Nc2cccc(Br)c2)cc1
5317,0.5768183354977554,0.7327125273347893,0.0220154793246105,0.3336062737330636,0.5041982428335414,0.0353060724633718,0.0111722132326359,0.037080310667948,0.3491121560723174,0.4299190142804156,0.0307410671113289,1.0,0.5717061756849893,0.3572272540326679,0.193830470834258,0.9500170254676438,0.0,0.2513324514976311,0.0199744975844542,0.159560885763322,0.9951932700185004,0.0178692863645086,0.0324187191283181,0.2109338406540511,0.0333175883369941,0.012091962873991,0.0348416078208371,0.4876848214632049,0.1071740023649259,CCOC(=O)c1ccc(/[N+]([O-])=C/c2ccc(N(CC)CC)cc2)cc1,2,2.833,CCOC(=O)c1ccc([N+]([O-])=Cc2ccc(N(CC)CC)cc2)cc1
8734,0.4394237818194875,0.958401012050176,0.008008867950672,0.2384595615200812,0.3648517987537064,0.0126340903972739,0.009481598194899,0.0113950958760366,0.3541340034436582,0.272105860070446,0.0681714385393314,1.0,0.4381044047802315,0.3595215335476467,0.1178610781917557,0.9611588065269138,0.0,0.6717148047331388,0.0072663924857671,0.0,0.7113061574395486,0.1386115376753061,0.005850583831912,0.0511884289605477,0.0072535438822354,0.1424754305258698,0.034735335655824,0.488312272379895,0.0,CC1(C)C2CCC1(C)C(O)C2,3,1.472230276,CC1(C)C2CCC1(C)C(O)C2
6955,0.576870348980967,0.7428346147912448,0.029466141451731,0.3403427038663418,0.3441204107962053,0.0,0.0076937851918125,0.0202154927284824,0.3490724477359697,0.457784018297409,9.134120781371808e-05,1.0,0.7151604481522769,0.3599550743042093,0.278263410928305,0.9640980721662952,0.0,0.5474854559624727,0.0267344336488209,0.0,0.8556868983098841,0.0290312157572871,0.0326932446315352,0.0387262411977756,0.0239506741958061,0.0110805632702359,0.0348055634511484,0.4880189286349188,0.5049389726844736,O=c1ncc2[nH]cnc2[nH]1,2,2.118962447,O=c1ncc2[nH]cnc2[nH]1
4548,0.9956560358353468,0.7311700963995337,0.0,0.1140368412216767,0.3759642541347249,0.0108623524961243,0.1358735206454686,6.257541731269304e-05,0.3548199583822976,0.3387358613596892,9.134120781371808e-05,1.0,0.5709848165826688,0.357152671197546,0.2982162640309798,0.8450312894114992,0.0,0.5992750993359286,0.0101434959860634,0.0213363342394311,0.9951919211647308,0.021916218546247,0.0125316364807778,0.1275899193624912,0.0190096627068851,0.018871444856078,0.1745125475601127,0.413259717280881,0.0,Fc1ccc(-c2cccs2)cc1,2,2.552013239,Fc1ccc(-c2cccs2)cc1
7212,0.4395856391741268,0.7042522008949745,0.016017735901344,0.2809040709720293,0.3800269751220231,0.0252681807945478,0.0070716653741857,0.0232360061678245,0.3524254227244769,0.2612438304102056,0.0951106864798923,1.0,0.4492612837256907,0.3610145229851356,0.092547113348764,0.9684473528230192,0.0,0.6903022602870545,0.0145327849715342,0.0289035036829259,0.7113708988285001,0.0,0.0114472573487156,0.0417155191492047,,0.0,0.0347445623244567,0.488260870294016,0.0,CCCCCCCCC(O)CCO,3,1.274832262,CCCCCCCCC(O)CCO
11803,0.4395924163455278,0.753519807537863,0.016017735901344,0.1188480519577136,0.456454073439449,0.0252681807945478,0.1356457821245978,0.0103867997195363,0.3543510384160125,0.3620277180044124,0.034971913519203,1.0,0.6694694772222763,0.3572077546224345,0.2871385465820377,0.8492511526699896,0.0,0.6120230963670945,0.023620265440635,0.0439456013476431,0.7124185599452931,0.0362110552496854,0.0302856138468329,0.1465506508369522,0.1402143802641753,0.0090689721554932,0.2040105817910136,0.4882607460999748,0.0,Cc1cc(Cl)cc(Sc2cc(Cl)cc(C)c2O)c1O,0,5.38467179,Cc1cc(Cl)cc(Sc2cc(Cl)cc(C)c2O)c1O
8696,0.4400879864909737,0.9374659093960304,0.00730814149132,0.2481176007241023,0.3909756222219459,0.023439002723562,0.0081543086652468,0.025760988313889,0.3544888466895578,0.2831446484094019,0.0764362752490004,1.0,0.4720202803063509,0.359936146385133,0.1209957500234507,0.9631482387395968,0.0,0.4945258550105739,0.0066306280418814,0.081496275286163,0.8535195497655509,0.0327040411365403,0.0132505839659806,0.0644933791584424,0.0072535438822354,0.0181379443109865,0.0347622238239117,0.4881905809408751,0.0,CC(C)(C1CCCO1)C1CCCO1,2,2.204778007,CC(C)(C1CCCO1)C1CCCO1
912,0.57324711203749,0.7395709601826661,0.0103010748431283,0.2964753587088601,0.3209050782801613,0.0,0.0660676196215716,6.257541731269304e-05,0.3543451502614699,0.3357023272751149,9.134120781371808e-05,1.0,0.6731366453016033,0.3574412098544267,0.310569220346286,0.9507537376584628,0.0,0.6299971840534302,0.0093460965140712,0.0219728006738215,0.5937678481329581,0.0179449798006093,0.0174063856853451,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.2040105694450202,0.5357765717570465,0.1212510320114853,Nc1cc(Cl)ccc1Cl,2,2.005445965,Nc1cc(Cl)ccc1Cl
382,0.5818331352080992,0.7570894166761748,0.0421663136641659,0.2823955315989189,0.4356343985224585,0.036995677846116,0.0110417309135222,0.0151784905439973,0.3468508864242003,0.4984897797069036,0.038731355634728,1.0,0.6857472337599446,0.3571478541870473,0.2102943993913034,0.9495887201822618,0.021125715524592,0.524597012689427,0.0382572152080601,0.0508776311414073,0.9953573480041372,0.0133433494875158,0.0420392475989364,0.0979184286846138,0.0790736641433735,0.0045344860777466,0.0349789679988472,0.4852275401721313,0.1484511758127557,CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,0,3.812398399,CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
6037,0.4450248989476817,0.9368157216710468,0.0942576060492091,0.253097103098765,0.6163771504071466,0.2238120631769907,0.0068532879239616,0.1237746773371619,0.3468281044179025,0.4496542660885553,0.1626933351174754,1.0,0.5962623578719878,0.3613681780780246,0.1887109434455584,0.9698754377304905,0.1214726157339708,0.4127397472712163,0.085519297426411,0.2423173469430949,0.8591231909336342,0.0573148745997443,0.1192327527831014,0.1343113764838465,0.3487692005530841,0.0282641158685222,0.0349951452667369,0.4878629660272348,0.0,CC(=O)OCC1OC(OC2(COC(C)=O)OC(COC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O,3,1.956548112,CC(=O)OCC1OC(OC2(COC(C)=O)OC(COC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
6211,0.5732470763193993,0.7395709601826668,0.0103010748431283,0.2928141413162559,0.3209050782801613,0.0,0.0660853035000023,6.257541731269304e-05,0.3543451502614697,0.3360177151959759,9.134120781371808e-05,1.0,0.6731366453016033,0.3574412685047325,0.310569220346286,0.9507518396901088,0.0,0.6298033415680533,0.0093460965140712,0.024880933399369,0.5933075072363688,0.0179449798006093,0.0174063856853451,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.2040105974812453,0.5357765728635161,0.1214835784711333,Nc1ccc(Cl)c(Cl)c1,2,2.453691092,Nc1ccc(Cl)c(Cl)c1
12440,0.996523429971665,0.9361823302065366,0.0275381539618757,0.2750034762488718,0.4738600398106694,0.0697174318075958,0.01116579407406,0.0164210811358595,0.3472804536587961,0.473382145062152,0.009205005846731,1.0,0.7234027488691979,0.3572156354117437,0.2714723134708588,0.9499334058042228,0.0232846357662401,0.5866308316423419,0.0249851834557568,0.024880933399369,0.9966177294171538,0.0226121039630577,0.0409935633042,0.1792881140805199,0.0759076061529797,0.0112819549522427,0.0608763380632137,0.4131883110770654,0.0616919851605102,O=C(O)c1ccccc1Nc1ccc(O)c(C(F)(F)F)c1,2,1.929027519,O=C(O)c1ccccc1Nc1ccc(O)c(C(F)(F)F)c1
1204,0.9956567916373829,0.7527206156312803,0.0382628318058552,0.2969578912237759,0.5506097480192043,0.0699582710888287,0.066027591804445,0.0424196177918186,0.3526349416244437,0.4704070245256728,9.134120781371808e-05,1.0,0.7487582588302136,0.3572187615685901,0.2777346664417811,0.9499046180943485,0.0057740895981724,0.4070047261051208,0.0347156121477703,0.0,0.9951948531174184,0.0415374925425366,0.0722929593003933,0.2635684314100797,0.1521562194145704,0.0192893146282865,0.2040017912278657,0.4132593787760817,0.1586060298053855,CON=C(C1=NOCCO1)c1ccccc1Oc1ncnc(Oc2ccccc2Cl)c1F,2,2.117586601,CON=C(C1=NOCCO1)c1ccccc1Oc1ncnc(Oc2ccccc2Cl)c1F
3508,0.442270949909622,0.7283111021749689,0.0104119242265286,0.2833733360955033,0.385658301451532,0.0235816948864559,0.0109965699565808,0.0127756549743119,0.3473414318833926,0.3916904706485385,0.0292568759261472,1.0,0.5055086404785324,0.3572089873999071,0.1794735031880835,0.9498621826994736,0.0,0.4106736187180586,0.0094466694204486,0.0561790697707233,0.8565175767527395,0.0051802694592421,0.012059233889141,0.087452212851544,0.0190096627068851,0.0069812980203296,0.0348392914692658,0.487954335322617,0.0,CC(=O)OCC(C)c1ccccc1,2,1.617514788,CC(=O)OCC(C)c1ccccc1
8780,0.4415021239948666,0.937417035162312,0.0104119242265286,0.0264013526508073,0.269394874682415,0.02248664393561,0.1360845169104768,0.0067413735579888,0.3494554037417816,0.4619594501553031,0.0103079165089854,0.8526593491917837,0.8251502353676875,0.3637467160347699,0.2560812696774876,0.8692883596841389,0.0060291741065601,0.5505026496806721,0.012970313033171,0.0,0.8541543809164115,0.0,0.0296972905370148,,,0.0,0.2040530201637737,0.4881490377398066,0.0,CCOP(=O)(Cl)Cl,1,2.8696050310000003,CCOP(=O)(Cl)Cl
11001,0.5750396145554297,0.9354317069290504,0.0238642886834656,0.2683581334483498,0.4384814836254649,0.047792594482617,0.010705014382521,0.0243492059905589,0.3523467217581913,0.4454134356692277,0.0385383564146769,1.0,0.6134713184490088,0.357437514416856,0.1933146169834907,0.950863450155553,0.0117829010297151,0.4191637740284135,0.0216519099872487,0.0892110561910634,0.8549556950766253,0.0517488247778285,0.0321814899031533,0.078207522303575,0.0456588129002588,0.0178620552442614,0.0348011129786061,0.4881101898103782,0.0680722664881852,CCC1(C)Oc2cccc(O/C(O)=N/C)c2O1,0,3.977275365,CCC1(C)Oc2cccc(OC(O)=NC)c2O1
10612,0.5751723887144682,0.7732247039832897,0.0227755893822126,0.2969423482185399,0.5517636429504893,0.0471633897729119,0.0660684132818461,0.023872337137212,0.3488882629702936,0.4087958824848202,0.0197823962175663,1.0,0.6302672251816739,0.3566199823970824,0.2808597359890063,0.946982391242964,0.0059250464290919,0.3751383254650795,0.0206641403710421,0.0947845238820134,0.8566942834296872,0.0783446714432806,0.0441606338726798,0.3792178681771164,0.2059431832838174,0.0377800004231089,0.2040105875734951,0.4879093135929516,0.044165282870175,COc1ccc2c(c1)c(CC(=O)Oc1ccccc1Cl)c(C)n2C(=O)c1ccc(Cl)cc1,1,3.489,COc1ccc2c(c1)c(CC(=O)Oc1ccccc1Cl)c(C)n2C(=O)c1ccc(Cl)cc1
7852,0.5770284545676401,0.7624075324771258,0.0460895900552267,0.2608298851305718,0.4603069499883034,0.0496217725536028,0.1358652818891962,0.0604704356288575,0.3490606731968015,0.4177011868155332,0.0363019469481683,1.0,0.7710847534625187,0.3599364170227113,0.2330403334622047,0.8451404122655327,0.0243578522668196,0.502328513132607,0.0533431511646701,0.0,0.8534807519853747,0.0797086295808121,0.0580943391885123,0.0850178556683512,0.1196864569740547,0.033318868715455,0.1745121611369772,0.4882020236230582,0.2760373079498575,OC[C@H]1OC(n2cnc3c(=S)[nH]cnc32)[C@H](O)[C@@H]1O,2,2.5,OCC1OC(n2cnc3c(=S)[nH]cnc32)C(O)C1O
3718,0.4423151950208184,0.7516513491496392,0.0215245749124091,0.3297511238471023,0.491787173779498,0.0363584774466237,0.0120149445450329,0.0171051647851753,0.347299464219525,0.4263082492464584,9.134120781371808e-05,1.0,0.5082026867220246,0.3565915672342234,0.277132805477912,0.9468205637091196,0.0059250464290919,0.5351069904278085,0.0195291032847829,0.048677497658882,0.8558316965829594,0.0220989586662641,0.0173405594886176,0.3106759780183918,0.105307298366434,0.0190732608943206,0.034843130081518,0.4879126411381675,0.0,O=C(O)c1ccccc1C(=O)c1ccc(-c2ccccc2)cc1,2,1.994332811,O=C(O)c1ccccc1C(=O)c1ccc(-c2ccccc2)cc1
6862,0.5741333836721101,0.93637939849432,0.0379817494408044,0.1159546253645258,0.5131451017264645,0.0599401723330797,0.1356454930532771,0.0572802464462035,0.3471997420696888,0.4288702898536373,0.0532892726845338,1.0,0.7688597111393486,0.3574575817509467,0.2620707803718359,0.849347737276403,0.0396917525725229,0.3913816570310625,0.043548068461414,0.0473059524210538,0.856046572353249,0.1464903903387318,0.0625179316490402,0.1135735933075966,0.1267412922527455,0.1410075789281698,0.2040106157581213,0.4878991652949968,0.1025717652650599,CC1(C)SC2C(NC(=O)COc3ccc(Cl)c(Cl)c3)C(=O)N2C1C(=O)O,2,2.2245703530000003,CC1(C)SC2C(NC(=O)COc3ccc(Cl)c(Cl)c3)C(=O)N2C1C(=O)O
11454,0.4427593846639583,0.939629215926126,0.0135157069617371,0.0309929777554444,0.2082782778593159,0.0208265225705754,0.1360015670366737,0.0212197274265358,0.3447212664488382,0.3622939113284538,9.134120781371808e-05,1.0,0.6569332617202627,0.3674264313685106,0.1469491806709047,0.844483886530346,0.0097643157379881,0.5083487228158028,0.0152727142113108,0.0547349411133264,0.8550155702719778,0.0,0.017443818574656,,,0.0,0.1745512910811003,0.4879911859184582,0.0,CS(C)(=O)=O,2,1.345260022,CS(C)(=O)=O
2046,0.5742821378474441,0.7554612882436532,0.0129772956709356,0.2743223934819959,0.5324818399228793,0.0235816948864559,0.011253156565099,0.0446384738265778,0.3491325226896999,0.3538358142067661,0.0569382194592989,1.0,0.5217824418687322,0.357207011272832,0.1789010251919554,0.949862363959352,0.0,0.3802643835751235,0.0117742138251827,0.1118918561079073,0.8556664246128508,0.044659209222798,0.0271802474373127,0.2681097578661345,0.0455658036793686,0.0323505142534753,0.0348069157886051,0.4880099278801527,0.0940582682407482,CN1C(=O)CCc2c(OCCCN3CCC(Cc4ccccc4)CC3)cccc21,2,2.593887237,CN1C(=O)CCc2c(OCCCN3CCC(Cc4ccccc4)CC3)cccc21
10911,0.5956284356664894,0.5357948917192041,0.0113541439854312,0.423379194877258,0.211111965644261,0.0,0.0075640583446635,0.0103709377474063,0.6276019049183381,0.3160029502559565,9.134120781371808e-05,1.0,0.5964067070658906,0.3602337135913554,0.2002837526787841,0.9649328513006592,0.0,0.5698584999433279,0.0103015391246565,0.0542193706370654,0.7151603899742679,0.0,0.0128751994241508,,,0.0,0.0187704748757856,0.5276571828195028,0.4847034435663894,c1cn[nH]c1,2,1.769679809,c1cn[nH]c1
9996,0.5764972714274397,0.7691216898626729,0.0136067618123874,0.3067753821236152,0.4383756358885875,0.0,0.0095900997007654,0.009549401089319,0.3491037530380049,0.4141652940236656,0.0591645062370716,1.0,0.5473738166544462,0.3584529692245484,0.1816502330116902,0.9563549750750748,0.0,0.4662120399739923,0.0123453242578258,0.074157852501456,0.8556885107987019,0.0295822968370613,0.0201308332609282,0.1273442276911166,0.071686106072974,0.0074038887300405,0.0348054092344945,0.4880198836158828,0.1570100082785586,CCCCc1c(C)nc2cccc(C)n2c1=O,2,2.320921996,CCCCc1c(C)nc2cccc(C)n2c1=O
6830,0.6024023441413664,0.7358075392982446,0.0317187592786872,0.2900094463917557,0.443639638126041,0.0354438884111308,0.0106942036527417,0.0322994314957356,0.3472780482776401,0.4142047741490614,0.0192231771562905,1.0,0.6533954572962782,0.3574390298205558,0.1988123696685884,0.9509915784131936,0.0118604256569319,0.3751199993643078,0.0287782187819902,0.0308318529378149,0.8558470469451908,0.0103605389184842,0.0373329317767034,0.084368598987593,0.0466451245037715,0.0060459814369954,0.0348179894657106,0.4879712934632143,0.2052137679086249,CNC(=O)C(N=Nc1ccc(OC)cc1)C(C)=O,2,1.852601969,CNC(=O)C(N=Nc1ccc(OC)cc1)C(C)=O
2043,0.5744313128599556,0.7422704487557037,0.120762485401532,0.2577855823431676,0.6611352141697759,0.1570107189853822,0.0079270709835942,0.1313395308259043,0.3468357563808096,0.4241915791662431,0.3208919685794888,1.0,0.5870107483196524,0.3608989960508153,0.1366856694975791,0.9679079606351456,0.096266252702105,0.5137753461840083,0.10956699771915,0.1151004575938999,0.8568472920846804,0.0164348911815596,0.1158092104596343,0.0,0.283777384740097,0.0057002059640366,0.0349107964836065,0.487881221119724,0.117625834481045,CCCCCCCCCCCCCCCCCC(=O)NCCCCC(NC(=O)CCC(NC(=O)C(C)NC(=O)C(C)OC1C(O)C(CO)OC(O)C1NC(C)=O)C(N)=O)C(=O)O,2,3.169834057,CCCCCCCCCCCCCCCCCC(=O)NCCCCC(NC(=O)CCC(NC(=O)C(C)NC(=O)C(C)OC1C(O)C(CO)OC(O)C1NC(C)=O)C(N)=O)C(=O)O
11463,0.4394218353638732,0.5118970665254831,0.008008867950672,0.2996176809137759,0.364918723312859,0.0126340903972739,0.0084841997956047,0.0119034857091006,0.3417789599896291,0.2294442312931562,0.0758871788764607,1.0,0.4219174326533594,0.3595032425458401,0.1005285666929681,0.9610843198368634,0.0,0.6684168889529261,0.0072663924857671,0.0289035036829259,0.7110140412413488,0.0,0.0056714157940759,,,0.0,0.0347353084725592,0.4883122637924935,0.0,C=CCCCCCCCCCO,3,1.356143184,C=CCCCCCCCCCO
8484,0.5815805050171174,0.7296228329030732,0.02184128743641,0.3486042253826844,0.4258250869426001,0.012180793724421,0.0109053986498799,0.0050394769050991,0.3473806244865735,0.4233030714459194,9.134120781371808e-05,1.0,0.6290768411273027,0.3574126737604484,0.2557053215456659,0.9509713664437062,0.0048868076169572,0.524416593021193,0.0198164544458612,0.1028396314226707,0.9952010125084352,0.0157544502136308,0.0249002266134452,0.1312883519701679,0.0140064392381388,0.0130272794573251,0.0349586234286127,0.4852883761897688,0.1593531658398965,O=[N+]([O-])c1ccc(Nc2ccccc2)cc1,3,1.431047622,O=[N+]([O-])c1ccc(Nc2ccccc2)cc1
1314,0.5740555589696308,0.7498320417670117,0.0228072606346127,0.2869656838274767,0.4766691887964263,0.0363584774466237,0.0113472071120421,0.017230448603264,0.347260480185295,0.4042294834429824,0.0286976568648714,1.0,0.576645844823063,0.357073369385371,0.2427380645289307,0.9491770705206368,0.0117990747112911,0.5203807660166375,0.02069287548715,0.0492196822288101,0.8558343065631117,0.0532647344780415,0.0247212228292393,0.2412927975067115,0.09109523229289,0.029840713139636,0.0348431397180756,0.4879123559405762,0.0672250873121265,CC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1,1,3.524907428,CC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1
9454,0.5749792989046736,0.7080433500826457,0.0188166828322017,0.2700736308440604,0.3393856085403106,0.0126340903972739,0.1358644352205917,0.0421233737854484,0.3491403077755879,0.3116065334549795,9.134120781371808e-05,1.0,0.7018072726536971,0.3639860270052538,0.1580438451275423,0.8453304619368068,0.0,0.5798592148297473,0.0285986243063163,0.0286317194552897,0.7119009495528265,0.0125062767852494,0.0319792143356609,0.0172651988994606,,0.0060836514677207,0.1745121545990446,0.4883121445388718,0.3847123414464025,OCCN1CNC(=S)NC1,2,1.66337781,OCCN1CNC(=S)NC1
12489,0.5958574066828615,0.9378618264432108,0.021120766444308,0.0157231747358805,0.4896212113716169,0.0223844605761725,0.1437063232879281,0.0233071174122857,0.3490398473757529,0.4158505949284447,0.0291962032545843,0.8883287015895743,0.7274862729462219,0.3571413853909147,0.2290070923996235,0.8235013121824885,0.0056513233957859,0.492288186352812,0.043300228084984,0.0508776311414073,0.8557082061581285,0.0188451146673621,0.0531211734980394,0.12388132311008,0.0190096627068851,0.0106088868825269,0.1749161594379177,0.4880011941175703,0.1168519017709623,CCOP(=S)(OCC)SCn1nc(-c2ccccc2)ccc1=O,2,2.8244202030000003,CCOP(=S)(OCC)SCn1nc(-c2ccccc2)ccc1=O
8320,0.9978469580161268,0.9756340308097694,0.008008867950672,0.2347479985807204,0.4790653471290379,0.1538446728468906,0.0068816081585684,0.0480819941671422,0.3524239142752436,0.5725691927236293,0.0623755152240347,1.0,0.6446594335616156,0.3611119613707004,0.2607923541844882,0.9688818987091236,0.0484547014495399,0.668876627750852,0.0072663924857671,0.0569930385682876,0.9978098046535344,0.0,0.0788959347228851,,,0.0,0.0609559024760703,0.4130512754960187,0.0,OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,2,2.017153827,OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
11998,0.9956567520217184,0.7609211329719268,0.016754092519646,0.2799241016090145,0.5628034416130863,0.0225818538579053,0.0113697331977064,0.0478136464141094,0.3526807818819756,0.367479760400085,0.0470873972207573,1.0,0.571142291268531,0.3572393389180939,0.2055347219254276,0.9499788753312816,0.0,0.3750704319927397,0.0152008764210412,0.1123267443386336,0.9951931322631118,0.0759049632348473,0.0411375754261241,0.375000480198587,0.0717003471059013,0.0450390344518336,0.0608287966659913,0.4132594798403053,0.1605610495026606,COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1,2,2.253176092,COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1
1821,0.576111880150431,0.9349750402692067,0.0091292385043251,0.2660528430432337,0.4848813533381083,0.0114955351320421,0.0121234068779425,0.0256242585493123,0.3534043937947581,0.3522285282824465,0.0285147803335563,1.0,0.490592388517777,0.3565228018807608,0.1939116993412175,0.9465071369887595,0.0,0.2197800333556131,0.0082828972180815,0.0280895348853616,0.995191117369946,0.0216396650564988,0.012589872005117,0.3089575239844535,0.0847490548143754,0.012091962873991,0.0347619307268209,0.487701190327105,0.0599672653173024,C[N+](C)([O-])CCC=C1c2ccccc2CCc2ccccc21,2,2.212202406,C[N+](C)([O-])CCC=C1c2ccccc2CCc2ccccc21
9200,0.4423803530947658,0.9363695469260236,0.0208238484530572,0.2688123805420715,0.5040483180845313,0.0471633897729119,0.0660275260815952,0.0237754794162236,0.348896729375672,0.438729233889614,0.0582294114244296,1.0,0.5710260068712215,0.3570195684605506,0.2218827192979426,0.9488156422352296,0.0114845687697843,0.3954488388140093,0.0188933388408972,0.0706502983327036,0.8566565600920243,0.0209656213887604,0.0306357992763743,0.2077242233728821,0.0672625408655885,0.012091962873991,0.2040017881747413,0.4879091132541531,0.0,CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1,2,2.013243019,CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1
4339,0.574061977629331,0.9378604802998872,0.0184524634296007,0.0145624552499887,0.465808816271077,0.0349166173374361,0.1437324794369898,0.0358073183746784,0.3489242325067528,0.3972928018150354,0.0205244918101572,0.9086490197829676,0.728021465224574,0.3570662153158414,0.2381907459586738,0.8231205381469012,0.0054260711863822,0.5210779064741141,0.0408792945528995,0.0558603632317112,0.8558691553196135,0.0549442366136861,0.0455710820326967,0.1178294552753678,0.0615483608011545,0.022339848892235,0.1749161073344278,0.4879716171930643,0.0692993988183453,CCOP(=S)(CC)SCN1C(=O)c2ccccc2C1=O,0,4.371573145,CCOP(=S)(CC)SCN1C(=O)c2ccccc2C1=O
4973,0.3449009293049887,0.9352952563591496,0.0,0.020730873708087,0.367602072439409,0.0,0.6409998548818454,0.0061311122012259,0.3524197259344743,0.4017757827143995,0.0593507101395755,1.0,0.5729638566162372,0.3599379245985221,0.1908712308858665,0.4905700991825702,0.0059586816922515,0.681572971232596,0.0,0.0,0.5707745936056016,0.0,0.0236414959630949,0.0258174941318504,,0.0,0.2040575624954976,0.7901223282538348,0.0,CC(CC(C)(C)C)C[Si](Cl)(Cl)Cl,0,3.995931642,CC(CC(C)(C)C)C[Si](Cl)(Cl)Cl
10833,0.574343786057905,0.7407765854400487,0.0196242997684039,0.2779780611860296,0.4841435413663502,0.0118621935246749,0.0109377711528355,0.048512137808174,0.3491357340054264,0.3650479206924071,0.0747687407539091,1.0,0.5322372747111155,0.3572406719907393,0.1568468869411405,0.950044328581384,0.0,0.5001362984352411,0.0178049963183132,0.1901781460227334,0.8556562004492599,0.0380839795697085,0.02624104001184,0.205974488175872,0.0404746742252927,0.0486175206376514,0.0348051586870538,0.4880206754840658,0.1740929793949684,CN(C(=O)c1ccc(N)cc1)C1CCN(C2CCCCC2)C1,1,2.8538797860000003,CN(C(=O)c1ccc(N)cc1)C1CCN(C2CCCCC2)C1
8984,0.573597846784675,0.7055447620354305,0.004762564579663,0.2751277304538781,0.4296790385234458,0.0,0.0074812789935794,0.0132945681030514,0.3524254231295928,0.2191666152014384,0.1167534800811477,1.0,0.3964119456831691,0.3607538639988155,0.0856755839901823,0.96724615109567,0.0,0.6561793971751386,0.0043210430847147,0.0,0.5697783987690058,0.0,0.0066683490968668,0.0964423771640257,0.0036267719411177,0.0,0.0174590563661608,0.5356919668736161,0.0738348762306955,CCCCC(CC)CNCC(CC)CCCC,2,2.350634889,CCCCC(CC)CNCC(CC)CCCC
3017,0.5890210717246489,0.7107032480899145,0.0150636394227914,0.3158503579561078,0.3385720945021622,0.0,0.0109334038032886,0.006678571760182,0.352709798421431,0.2839069927212557,0.0095658209163945,1.0,0.5152304521268286,0.3572502308422766,0.1594728838508107,0.950065542840268,0.0,0.6018769277622392,0.0136671395987859,0.0286317194552897,0.5753195721498284,0.0063445084526332,0.0118691082824797,0.0573864152797742,,0.0069812980203296,0.0183506442446838,0.5299748113396997,0.2234139242064477,NNCCc1ccccc1,1,2.811951435,NNCCc1ccccc1
2169,0.5815822097115848,0.765504335069726,0.0426651358894673,0.2806787189210918,0.506189063402794,0.0593441834973329,0.0113288680588228,0.0314824156852257,0.347205204695664,0.436532899383564,0.0292568759261472,1.0,0.6459135383322876,0.3570298570809493,0.2213141593002026,0.9490333023441532,0.0226109287573403,0.408927166152211,0.0387097932867584,0.100723957336164,0.9952019646341852,0.0233419171272157,0.0487594930139259,0.1302333100711049,0.2378485177258093,0.0099729615734309,0.0349654092775613,0.4852840345756123,0.1007929967214815,COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-],2,2.530050503,COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]
6152,0.4409143947411691,0.9359838041332244,0.0219244244739602,0.0268549208851906,0.5181899379138508,0.0657024352658235,0.6410020747136731,0.0695668551374082,0.3524254225862394,0.5174954772814397,0.0981769284689937,1.0,0.6012473482652141,0.3627423900186604,0.1481830984318485,0.4907662784578276,0.0174783109829001,0.4847168247011755,0.0380668450638458,0.276638597888813,0.8544165725877494,0.0,0.0679278193623052,,,0.0,0.1753677756750982,0.4882145432447593,0.0,CCO[Si](CCCSSCCC[Si](OCC)(OCC)OCC)(OCC)OCC,2,2.228299396,CCO[Si](CCCSSCCC[Si](OCC)(OCC)OCC)(OCC)OCC
5817,0.1393859305150293,0.7107030711563137,0.0,0.3289015241512045,0.3198848875664945,0.0,0.0109895413262899,6.257541731269304e-05,0.3417864823564189,0.2847732176155627,0.0095658209163945,1.0,0.3889037053589472,0.3572223623718257,0.194526716823808,0.9499285231685932,0.0,0.6018719563809005,0.0,0.0,0.5753080314254039,0.0063445084526332,0.0,0.0573864152797742,,0.0069812980203296,0.0027180106366003,0.7857749433958301,0.0,C=CCc1ccccc1,3,1.329030546,C=CCc1ccccc1
5523,0.9969988071019616,0.9664198501677848,0.008008867950672,0.243434519425161,0.3709570053518666,0.0886705578701444,0.0058577671372466,0.0301210057575878,0.3524225241663704,0.554950468353794,0.0266834177142201,1.0,0.680567553893885,0.361961171844375,0.2471289917189196,0.9729986185325136,0.0244456350320701,0.674512007365719,0.0072663924857671,0.0,0.9970233733992914,0.0,0.0446909704034285,,,0.0,0.0609052036871453,0.4130646999416915,0.0,OCC(F)(F)C(F)(F)C(F)(F)F,2,1.741238443,OCC(F)(F)C(F)(F)C(F)(F)F
3777,0.577026077944965,0.7502521059948057,0.0386349690215562,0.2753884283150831,0.6022122122511685,0.0487071835181099,0.0118831415193744,0.0517082904325541,0.3524354200920619,0.3887729263216934,0.1082956441514275,1.0,0.5421213196689184,0.3568359886804745,0.1844722908203392,0.9480744148382582,0.0060587090966886,0.3835873572851437,0.0350532497620372,0.1041198836537742,0.8536656763629816,0.0548590498064062,0.0461796885030404,0.4554420273868273,0.26334421232375,0.01814138113283,0.034775104060159,0.4881905605913894,0.091794711507948,CCCCC(CC)COCC(O)COc1ccc(-c2nc(-c3ccc(C)cc3C)nc(-c3ccc(C)cc3C)n2)c(O)c1,2,2.326753414,CCCCC(CC)COCC(O)COc1ccc(-c2nc(-c3ccc(C)cc3C)nc(-c3ccc(C)cc3C)n2)c(O)c1
8485,0.5747148936435058,0.758159742988287,0.0302500049486331,0.0576674769940947,0.4008254233128437,0.0365321668682337,0.1357078514038878,0.0263511992695969,0.3524378737449922,0.3866900839497553,0.0285457793169482,1.0,0.6782216227165012,0.3578690986643161,0.1935154979966075,0.8484662899170626,0.0110929921398446,0.260950863702683,0.0274456277724897,0.0757871829774148,0.994883886663922,0.0166750357136659,0.0305418525343384,0.0785568739208263,0.0575264994862477,0.0035123978125444,0.1745091618833453,0.4882608466910073,0.089176356499692,Cc1ncc(C[S+](C)[O-])c(CO)c1O,3,1.457930317,Cc1ncc(C[S+](C)[O-])c(CO)c1O
3311,0.4426008002197215,0.936354427299096,0.0208238484530572,0.2511941123585055,0.4603077408906787,0.0471633897729119,0.0081030086872806,0.0249803446982472,0.3488673964217297,0.3962966053898918,0.0908308759194475,1.0,0.4908918381362361,0.3599974174509303,0.1199112310500833,0.963434186243061,0.0053748415262029,0.4112629975801251,0.0188933388408972,0.0236892679203112,0.8568516066410388,0.0,0.0245910706201601,0.0258710025613917,0.0636614842526355,0.0,0.034857784571122,0.4878635305512823,0.0,CC(C)C(=O)OCC(C)(C)C(OC(=O)C(C)C)C(C)C,2,1.951841232,CC(C)C(=O)OCC(C)(C)C(OC(=O)C(C)C)C(C)C
11398,0.4422530881516961,0.9349720196456244,0.0147667214315406,0.2631023733329986,0.3797790296046279,0.0244962839219488,0.008026474148455,0.0112589689847476,0.3472787090950141,0.3932405405373113,0.0875879453628142,1.0,0.4605344185908996,0.3600338226420606,0.105958613495402,0.9636790081841377,0.0059250464290919,0.5803243527519226,0.013397747885275,0.0280895348853616,0.8556538444690552,0.0,0.01123459281817,0.0258710025613917,,0.0,0.0348385545195658,0.4879530006890027,0.0,CC(C)(C)CCCCCCC(=O)O,2,1.955070882,CC(C)(C)CCCCCCC(=O)O
9376,0.4414131400550463,0.93771557485665,0.0147667214315406,0.2423835587864965,0.4880470001897867,0.0244962839219488,0.0102109288181968,0.0172412916764642,0.3491140926606691,0.3162221613040743,0.1053272617810641,1.0,0.4554610625132194,0.3581672117365901,0.1478628340466581,0.9544896456276316,0.0,0.5261737950592522,0.013397747885275,0.0280895348853616,0.8556393618712148,0.0912791040724308,0.0118087410009458,0.3224396589606677,0.141336270972714,0.0809396795691042,0.0348063285544808,0.4880126136040257,0.0,CCC1CC2C3CCC4=CC(=O)CCC4C3CCC2(C)C1O,3,1.4806216490000002,CCC1CC2C3CCC4=CC(=O)CCC4C3CCC2(C)C1O
11169,0.4407975886653621,0.7407920673230634,0.0109622122369801,0.2694762608476044,0.4034817619602315,0.035158504085343,0.1358646862119779,0.0187138612603096,0.349160452129257,0.4553197425876912,0.0103079165089854,1.0,0.6307282933611545,0.3572510210213037,0.2453057120935523,0.845261737117957,0.0,0.3914656420849638,0.0214723155115748,0.024338748829441,0.8542485628098113,0.0265030687965787,0.0257863108529124,0.1164058585191087,0.0426752498792811,0.0126407582727362,0.1745121565314683,0.4881489596130998,0.0,CCOC(=S)c1ccc2c(c1)OCO2,2,2.258286278,CCOC(=S)c1ccc2c(c1)OCO2
10006,0.5755021130992348,0.7126710428631978,0.0096557730754765,0.1184675119574894,0.4018340822884895,0.0,0.2091795310313342,0.0177179472771652,0.3548193369054397,0.3067604471577108,0.0097486974477096,1.0,0.6675011963540384,0.3572727442261391,0.2555550043654257,0.8493950302940031,0.0,0.5397860391159977,0.0178480989924749,0.0733661179197983,0.7164351262291101,0.0188507852378826,0.0259054344400493,0.1065628360158975,0.011514283189158,0.0209478233058452,0.5908965424825425,0.5353030260922971,0.1802154332802989,Brc1ccc(CNC2=NCCS2)cc1,1,3.530172474,Brc1ccc(CNC2=NCCS2)cc1
10776,0.4422711820561127,0.745598949954827,0.0227755893822126,0.3355300461333944,0.3401581854073326,0.0371303743192227,0.0109154473087964,0.0164210811358595,0.3473626057639627,0.4333390613875926,9.134120781371808e-05,1.0,0.5865663446288144,0.3572513497674289,0.2499457298198268,0.9499915051043762,0.0059250464290919,0.5885142871156908,0.0206641403710421,0.0,0.8556588234051993,0.0115556796277628,0.0171648408358713,0.0716843065406138,0.0345428495674741,0.0060459814369954,0.0348401077791915,0.4879409798370543,0.0,O=C(O)c1ccccc1O,2,2.043352845,O=C(O)c1ccccc1O
7526,0.5741131098621264,0.9409861943096974,0.0299728814901324,0.0309084132357276,0.4797227208986478,0.0444082174570313,0.1359830823439639,0.0594717623528826,0.3456647667272399,0.4019161019774595,0.0277482026646801,1.0,0.6390914551634904,0.3572504050480905,0.1673078867542971,0.8447494429320958,0.0097643157379881,0.3763857929918484,0.0302041989188412,0.0846309094672426,0.8557508862694237,0.0106740152413517,0.0441888708343527,0.1129203742244124,0.0479013483916122,0.0052359735152472,0.1745503900480505,0.4879305448395715,0.1166936223457532,CCN(CC)CCNC(=O)c1cc(S(C)(=O)=O)ccc1OC,2,1.831602748,CCN(CC)CCNC(=O)c1cc(S(C)(=O)=O)ccc1OC
7563,0.9956565153640976,0.7556675758175277,0.0303608543320334,0.2935571584271195,0.5079292804887305,0.0353586364180732,0.0660274934380231,0.0298817125794776,0.3252466573132812,0.4279407557057736,0.0187556297499695,1.0,0.7127296208931022,0.3569943879988915,0.2854598892560393,0.948828016826728,0.0178191960695938,0.5010748584785427,0.027546200678867,0.1241629511873624,0.9951933663445598,0.0267467074888408,0.0435807490122687,0.2891942820466155,0.1603282347375736,0.0112819549522427,0.2040017882952033,0.4132595276167498,0.150229832690827,N#CCCN1c2ccc(Cl)cc2C(c2ccccc2F)=NC(=O)C1O,2,2.009538304,N#CCCN1c2ccc(Cl)cc2C(c2ccccc2F)=NC(=O)C1O
7906,0.4394259807081158,0.9349707934160894,0.008008867950672,0.2658846706311749,0.269394874682415,0.0126340903972739,0.00713875664727,0.0108867060429725,0.3524437865333858,0.2395642958868211,0.0579548632381597,1.0,0.4346989114008482,0.3607943183950741,0.0815295998548637,0.9672853088655504,0.0055595223406923,0.6734238071059602,0.0072663924857671,0.0,0.7121577568373543,0.0,0.0055283033606053,,,0.0,0.0347353624338791,0.4883123022637301,0.0,CCCC(C)(C)O,2,2.31,CCCC(C)(C)O
2440,0.5742302271114463,0.7615042879248597,0.0049367564678635,0.2903248633453816,0.5331444211817717,0.011719501361781,0.0660248733780942,0.0385033952174417,0.3524242061989894,0.3416357058853592,0.0095658209163945,1.0,0.517234498940733,0.3563654246964743,0.2120025468465194,0.9457313621300912,0.0,0.3813988885430575,0.0044790862233077,0.0543553061850318,0.8535999457691691,0.0197704806794818,0.0190886810139092,0.4019188074942814,0.0947899944149648,0.0200085774776548,0.2040017885199151,0.4882402150556627,0.0429100725350959,CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1,2,2.378043951,CN(C)CCOc1ccc(C(=C(CCCl)c2ccccc2)c2ccccc2)cc1
10689,0.5748305414962209,0.7288377880706216,0.007668401987371,0.3024891617362114,0.4838603011154778,0.0,0.0107228386063679,0.0365180355621136,0.6191421940699101,0.3158984179941203,0.0381721365734523,1.0,0.4933529324880392,0.3574510952656786,0.1754860019285554,0.9510923022654224,0.0,0.4809098402782898,0.0069574899876079,0.1092540576284812,0.7152161598067556,0.0178692863645086,0.0215991400080586,0.1260318082501865,0.0048356959214902,0.0295961530426624,0.0175739182172875,0.5354034547580876,0.1848016837199586,c1ccc(N(CCN2CCCCC2)Cc2ccccn2)cc1,2,2.601222875,c1ccc(N(CCN2CCCCC2)Cc2ccccn2)cc1
3724,0.5882354482804619,0.7534087858342302,0.0160810784061442,0.2806714999827526,0.4939238768676514,0.0237243870493498,0.0109158384824403,0.0120055346543455,0.348924938129921,0.4009156704290083,0.038731355634728,1.0,0.5635011577826532,0.35745044824576,0.2141189038628019,0.9510910306578708,0.0058740282821991,0.5283577628341368,0.0145902552037499,0.0,0.8558379570963591,0.0555133493717048,0.027068785030139,0.2356351338659594,0.0680315886193951,0.0298188204810824,0.0348149695258332,0.4879708987326777,0.123656168414091,CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,1,3.0999215280000003,CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
10403,0.4414133136549762,0.9579144575186418,0.0147667214315406,0.2384025977916233,0.4879301783496206,0.0244962839219488,0.0108050461321728,0.0167329018434002,0.3491027195073878,0.3372468128714813,0.0958527820724832,1.0,0.460981492267459,0.3575802290751351,0.1594635129772204,0.9516109996095876,0.0055595223406923,0.5322552127596636,0.013397747885275,0.0236892679203112,0.855641032502222,0.1010481727631704,0.0116558121567633,0.2191548819679177,0.056942298091203,0.0833936787095341,0.0348063319802931,0.4880126070843246,0.0,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O,2,2.477760644,CC12C=CC(=O)C=C1CCC1C2CCC2(C)C1CCC2(C)O
5213,0.4413976382288496,0.7265029731343465,0.0067578534808685,0.289088221791073,0.2934762985034055,0.0118621935246749,0.0072478192812872,0.0059087712177403,0.3490471277750185,0.2911740641561436,0.0496900265284907,1.0,0.4455320945244301,0.3607002560507557,0.103669916082806,0.9666692096980076,0.0,0.5203306286678959,0.0061313553995079,0.0539789362881981,0.8556382543570746,0.0,0.0056965020787201,0.0277427029091172,0.0145070877644708,0.0,0.0348050283403123,0.4880212247868379,0.0,CCCC(=O)C(C)C,2,1.539,CCCC(=O)C(C)C
8743,0.5756251831192183,0.7291369077674345,0.0061758942180169,0.3032027676812646,0.3594896618031973,0.0,0.0064938226148334,0.0307629506335071,0.6518034486060751,0.2677950297902078,0.0474637397507181,1.0,0.4885847442194082,0.3614297591071507,0.1299408683228828,0.9705892321142174,0.0,0.4714303614989975,0.0056033476410265,0.1139846932512308,0.7179152361225021,0.0155408083777263,0.014189449709477,0.0483658260921262,,0.0076952780514495,0.017649838738082,0.5352825363627485,0.2428091300294995,C1CCC2=NCCCN2CC1,1,2.531253614,C1CCC2=NCCCN2CC1
8521,0.4413918688778759,0.7100019274262425,0.0067578534808685,0.2848563004368676,0.3327143809122251,0.0118621935246749,0.0095465454173546,0.0064171610508044,0.3418038176284478,0.3167143539212158,0.0496900265284907,1.0,0.4448694091230672,0.3585167088888775,0.120525499581774,0.9562584827219296,0.0,0.5333070280061531,0.0061313553995079,0.0258894014028364,0.8546101023772636,0.0,0.005639511918522,0.0539591394899582,0.0036267719411177,0.0,0.0348049503586177,0.4880212619285258,0.0,CC(C)=CCCC(C)C=O,3,1.271767282,CC(C)=CCCC(C)C=O
2582,0.4407187106727186,0.9369140334932928,0.00730814149132,0.2615622977322991,0.3453844135282763,0.023439002723562,0.0071878135179394,0.0182534961229803,0.3552365647367284,0.302940320289865,0.0657521525415077,1.0,0.499055807033069,0.3608180699824416,0.1308306214778949,0.967365510797916,0.0,0.5127556880682166,0.0066306280418814,0.0280895348853616,0.8546649822984861,0.0640486497224856,0.0133129263932513,,,0.0297483958474466,0.0347841053603387,0.4882026750586196,0.0,CC12CCCC(C)(OC1)O2,2,1.935,CC12CCCC(C)(OC1)O2
11285,0.583138559082583,0.709120312660369,0.062198380807221,0.2831954489199476,0.4079868042856711,0.0736606268302795,0.0050552545536445,0.035016541294252,0.3468281064868616,0.3958235327928958,0.0090982735100735,1.0,0.716817895429796,0.3626748958841579,0.2304140904040004,0.9763438560221022,0.0343212151394748,0.5582218756458848,0.0564321761462617,0.0,0.9955179809715876,0.0,0.0731518197627497,0.0258174941318504,,0.0,0.0350680338379048,0.4847037952459313,0.2492165337451474,O=[N+]([O-])OCC(CO[N+](=O)[O-])O[N+](=O)[O-],1,2.689670467,O=[N+]([O-])OCC(CO[N+](=O)[O-])O[N+](=O)[O-]
4108,0.9958082335339932,0.7561221217739775,0.0170589283239969,0.3265924689180147,0.3578265448201627,0.0335868985169236,0.0109237629420967,0.006034055035829,0.3473437638578511,0.4086868630340534,9.134120781371808e-05,1.0,0.7486505402277234,0.3572467692484905,0.2713053739384077,0.950019097269776,0.0229337624890739,0.5627107953507455,0.0154774519135791,0.0,0.9953479083205152,0.0154168328399009,0.0230087183108536,0.0693026460453573,0.0615483608011545,0.0052359735152472,0.060837770767415,0.4132079116402032,0.0968156628537741,NC(=O)c1c(F)cccc1F,2,1.89216924,NC(=O)c1c(F)cccc1F
6597,0.5741412079242123,0.7520131501594329,0.0160494071537441,0.1188477489286137,0.4598345411836112,0.0244962839219488,0.1356457549978283,0.0183833551606811,0.3473408763483931,0.4018631098653149,0.0240132426254404,1.0,0.6245996058578837,0.3572224426940413,0.2608136744483689,0.8492508906734636,0.0059250464290919,0.4895158643991247,0.0236490005567428,0.0736649549742496,0.8556547018281762,0.0365896987643756,0.0255019748885162,0.2067769400928291,0.0759076061529797,0.0187328758866676,0.1745016989657796,0.4879528504342852,0.0718111002797554,CN1c2ccccc2Sc2ccc(CC(=O)O)cc21,1,2.738910222,CN1c2ccccc2Sc2ccc(CC(=O)O)cc21
12432,0.5736997572508236,0.9378594380349924,0.0188285595518517,0.0157229717680483,0.4296194493263983,0.0342466541008474,0.14370664877068,0.0439624584426776,0.3489946696159777,0.3742678623703631,0.0205244918101572,0.9014729081204492,0.7190395399722472,0.3637467136471338,0.1752096316095442,0.8235001345997767,0.0056513233957859,0.5301120500478786,0.0503080045257807,0.0811665270860909,0.8556671705207937,0.0,0.0512389247506537,0.0170915658128711,,0.0,0.1749165828965255,0.4880022054215743,0.0677724906019176,CCOP(=S)(OCC)SCCSCC(=O)NC,0,4.246386408999999,CCOP(=S)(OCC)SCCSCC(=O)NC
566,0.4412267130911813,0.7422564978634695,0.0306340188839842,0.2595664845515865,0.5406517209796226,0.0721461862416719,0.0116915259050004,0.0484260292313369,0.3525492955309976,0.3708714544702038,0.0955483325985997,1.0,0.5303441805156587,0.3568464238628388,0.1854275736169539,0.9480825803430702,0.0432795120617956,0.5154850829094468,0.0277940410552971,0.048677497658882,0.8544246878682537,0.054516952941877,0.0393799489103421,0.297046153947903,0.233430262647966,0.0194391244934841,0.0348142580250809,0.4880991123620843,0.0,Cc1ccc(C2OC3COC(c4ccc(C)c(C)c4)OC3C(C(O)CO)O2)cc1C,3,1.82157294,Cc1ccc(C2OC3COC(c4ccc(C)c(C)c4)OC3C(C(O)CO)O2)cc1C
12803,0.5747161026179117,0.7434465970939783,0.005103030542964,0.1125897571922131,0.3444451553734658,0.0,0.135962924263995,0.0051008047451051,0.3548218530329804,0.3555087321776191,0.0064948798985572,1.0,0.658362055985982,0.357412835207329,0.3402766753975183,0.8440255929081625,0.0,0.5583106407190241,0.0287099728812341,0.0,0.7167133472891767,0.0350128756908236,0.01928969711862,0.0676609755660857,0.0274166778706938,0.043246065111019,0.1745228663995003,0.5354241625520785,0.1262962891528563,Sc1nc2ccccc2s1,1,3.223386899,Sc1nc2ccccc2s1
10255,0.5747951140276923,0.7486682823500574,0.0460222886438765,0.2837033248500644,0.5300149361837126,0.0718023658577546,0.0109637413020416,0.0780099845361494,0.3471759875455507,0.4340040998248156,0.0662192331692342,1.0,0.6271573886018836,0.3572466412306173,0.1834934213883188,0.9500473398549052,0.0416910042143773,0.4114390190276907,0.0417557155941882,0.0308318529378149,0.8567542303853485,0.0457706313852302,0.0563764614687072,0.1835084907018745,0.116714427895934,0.0283803703005005,0.0348702111947695,0.4878636102280702,0.1363403511443086,CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(=O)N(C)CC1C(=O)O,2,2.05942612,CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(=O)N(C)CC1C(=O)O
1998,0.5740467284407609,0.7451533669214457,0.0263108929313723,0.2788527818173841,0.5584471033831436,0.07045970033358,0.0114236887584675,0.0658172515103477,0.3490908717046214,0.4267058256625856,0.0665955756991949,1.0,0.548796953032237,0.3569871854877806,0.171395569623791,0.948722237330721,0.0,0.3761181796402574,0.0238716977065785,0.0264315859727644,0.8566109403891475,0.0376397670439904,0.0451346966718775,0.3068250386098928,0.0943844815697586,0.0208776367292273,0.0348506970243852,0.4879152634836068,0.0405073785551322,CCN(CCCCOC(=O)c1ccc(OC)c(OC)c1)C1CCc2cc(OC)c(OC)cc2C1,2,2.48604755,CCN(CCCCOC(=O)c1ccc(OC)c(OC)c1)C1CCc2cc(OC)c(OC)cc2C1
238,0.4436231702852586,0.9393058677233476,0.0317860606900374,0.0301381350844834,0.4321887877280697,0.0780227076617841,0.1358049125469533,0.0267777679800171,0.3514501578152767,0.5457549661325957,0.0409576424125007,0.6420025411166796,0.6388661691150895,0.3637467080888567,0.1416717757522582,0.8694346065105917,0.015529392925784,0.5590931245982531,0.0358865681291643,0.0,0.8556589407299767,0.0,0.0589654976476268,,,0.0,0.1650971877453449,0.4879882917550491,0.0,CCOP(=O)(OCC)OP(=O)(OCC)OCC,0,5.5934492260000015,CCOP(=O)(OCC)OP(=O)(OCC)OCC
10436,0.5742469250536091,0.9390741675171328,0.0581523783131099,0.2483827296549418,0.5043905741230418,0.0590255832975868,0.0105400007067406,0.061352275467644,0.3471959902280119,0.463403780429525,0.0365861510445797,1.0,0.6792140446180531,0.3576578540552848,0.2084289569466964,0.9519482110763956,0.0233449944267163,0.429862453788993,0.0527612650634866,0.134928899648406,0.8566862784976235,0.2040881443850728,0.0561693057173911,0.0889717536435695,0.2352921934011062,0.1392235231994771,0.0348533046815734,0.4878988152952108,0.2019471913728739,CO[C@]12C3NC3CN1C1=C(C(=O)C(N)=C(C)C1=O)[C@H]2COC(N)=O,0,4.047,COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1CC1NC12
9040,0.5740468952923397,0.7290311197183706,0.0198182861893545,0.2830923439996902,0.4705753185120251,0.0468780054471241,0.0107005802103343,0.0585209855885921,0.6466386429079906,0.3539811411266929,0.0271121381145933,1.0,0.5876885615697265,0.3574384050417325,0.1877769450566891,0.9509903071367224,0.0,0.3832168895252174,0.0179809989044736,0.0821443723099485,0.853945110861029,0.0536078590935258,0.0329806467263294,0.1921001771324511,0.0306359858606255,0.0389764687520335,0.0347826351289124,0.4881901894949714,0.0693212938042697,c1cc(N(CC2CO2)CC2CO2)ccc1OCC1CO1,2,2.427202435,c1cc(N(CC2CO2)CC2CO2)ccc1OCC1CO1
12578,0.5751458943098589,0.941015662081838,0.0421306835052158,0.03221130049449,0.4167523579601655,0.043019008566443,0.1359166061839427,0.0182125365278415,0.3457599951342334,0.4673618508780663,0.0073150520623366,1.0,0.8802433404496087,0.3573852309961335,0.3252674517818875,0.8461932250998275,0.0149022933171229,0.4151428924291126,0.0412348916147339,0.0219728006738215,0.8558209923303421,0.0379012394496914,0.0492160120946683,0.0703616016236294,0.071686106072974,0.0127538479988226,0.2040017868207677,0.4879025362688569,0.1582489372848561,Nc1nc2cc(Cl)cc(S(=O)(=O)O)c2o1,2,2.395583224,Nc1nc2cc(Cl)cc(S(=O)(=O)O)c2o1
7659,0.4423103460498385,0.7079046841058326,0.0264296601278726,0.2711860540481135,0.3333441813002484,0.0488498756810038,0.1355728166378952,0.0417645593746781,0.3490173556676074,0.4049359461577886,0.0090982735100735,1.0,0.6548548166397729,0.3626616656208916,0.1667417255337726,0.8507846376107205,0.0185416513784654,0.4146561393936272,0.0379159857042797,0.0,0.8565178620035729,0.0,0.0291826136625983,0.043468736018178,0.0048356959214902,0.0,0.1744982629482083,0.4879329500545312,0.0,O=C(CS)OCC(O)CO,1,2.9850973460000003,O=C(CS)OCC(O)CO
907,0.5735975649482097,0.7067546173837602,0.0084166353253231,0.2871201519307395,0.2987700250050758,0.011719501361781,0.0054445312850611,0.0256353847182755,0.3545334586625918,0.2675249071713869,0.0385383564146769,1.0,0.5311407948452007,0.3623648076557529,0.1041398126835463,0.9749594115155454,0.0,0.4974437484412154,0.0076363571056554,0.0572634389105794,0.8534763708700943,0.0146520146520146,0.0130755824958111,0.0298114743736508,0.0072535438822354,0.0074047847574889,0.0347525957013067,0.4882404129588553,0.1542342027075075,CC1CNCC(C)O1,2,1.684785035,CC1CNCC(C)O1
5243,0.5741470396719806,0.7268792828802721,0.0116946099487321,0.3204361721673254,0.2764992474443263,0.0235816948864559,0.003594168249324,0.0315945667567345,0.3491357894269352,0.4593152558662858,9.134120781371808e-05,1.0,0.6583267817980005,0.3639967315820995,0.156657713764131,0.98309672462525,0.0,0.430960580798052,0.0106104416228156,0.0308318529378149,0.8565342497773849,0.0103605389184842,0.0190998994520935,0.0129087470659252,,0.0139903288910469,0.0348393603318994,0.4879540798649057,0.1841174381987498,CN1CCOC1=O,3,1.083,CN1CCOC1=O
7447,0.4394212774915009,0.494889799727604,0.008008867950672,0.3438274948317245,0.1572283478293697,0.0126340903972739,0.0082056982055581,0.0119034857091006,0.3417001880200047,0.263776924254577,9.134120781371808e-05,1.0,0.5048191033865701,0.3596975173785204,0.1143505040082547,0.9620069945127164,0.0,0.68293566080099,0.0072663924857671,0.0,0.7110141246735671,0.0,0.0055000528951301,,,0.0,0.0347352894094701,0.4883123309071726,0.0,C=CCO,1,2.957846634,C=CCO
8056,0.4422543054669532,0.9361355368172438,0.0147667214315406,0.2415495974559994,0.2713724998723041,0.0244962839219488,0.0665449542293558,0.0150927868266153,0.3472372716914613,0.4635707965278653,0.0056875572180734,1.0,0.7425946252695479,0.3638628351085671,0.4434761935471068,0.9802433461928848,0.0096894629596667,0.5916673891127844,0.013397747885275,0.0,0.855658184446489,0.0,0.0275574343173061,,,0.0,0.2040281735013666,0.4879530943648473,0.0,O=C(O)C(Cl)(Cl)Cl,2,1.742660013,O=C(O)C(Cl)(Cl)Cl
4979,0.4423508600886068,0.9585300443164628,0.0295334428630812,0.2382716898284879,0.5030510427252818,0.0489925678438977,0.010909034345678,0.0279292954108352,0.3472505570567271,0.4291097694327994,0.0856362067713114,1.0,0.5108180562501596,0.3574908017662331,0.1767728867370426,0.9512094261195766,0.0168594102959873,0.5263729567441502,0.02679549577055,0.0517788028056728,0.8558266158784773,0.0995668927772613,0.0230609054459607,0.2396862313951534,0.0673610030641441,0.0751347144757891,0.0348456136644586,0.4879093083921628,0.0,CC12CCC(=O)C=C1C=CC1[C@@H]2CCC2(C)[C@H]1CCC2(O)C(=O)O,2,2.706158228,CC12CCC(=O)C=C1C=CC1C2CCC2(C)C1CCC2(O)C(=O)O
6567,0.5744844008360321,0.9422871153181755,0.0173637641283477,0.0312204217224918,0.5403611408535971,0.0208265225705754,0.1359188724372908,0.0772837100345891,0.3467968430835673,0.4117769804445097,0.0312369534799633,1.0,0.6168722376246184,0.3566308122553668,0.2040135045692354,0.846393108307031,0.0099489743934044,0.5336270373129128,0.0278515112875127,0.2476554051885131,0.8550262106309704,0.0466891414601171,0.0466597258265869,0.2930867252156751,0.1055262482315027,0.0304951043910097,0.174551630149175,0.487990471713106,0.1311901558859886,CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,2,2.789696242,CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1
11384,0.4400425518825228,0.934969698303022,0.00365407074566,0.2704799466749486,0.2419520091259402,0.011719501361781,0.0067716785143288,0.0129117818656008,0.3522354774096073,0.2370043576331614,0.0390059038209979,1.0,0.4422781940653091,0.361091481116857,0.0793229621398524,0.9687240227412643,0.0,0.4870873455594066,0.0033153140209407,0.0311036371654511,0.8535832637615691,0.0,0.0059657697674426,,,0.0,0.0347571380571933,0.4882213747838612,0.0,COC(C)(C)C,2,1.362590877,COC(C)(C)C
5448,0.3445407594062832,0.5095735160954057,0.0,0.2899017343800851,0.312211514660581,0.0,0.066024392044186,0.0060065829364983,0.3524254269887923,0.2046177737665123,0.0671547947604707,1.0,0.430517944538309,0.3611752624043028,0.1072885439625855,0.9692395943035438,0.0,0.7321497436699211,0.0,0.0257235867297421,0.3110668633010763,0.0,0.005666711714497,,,0.0,0.2040017807919399,0.7920963862552186,0.0,CCCCCCCCCl,3,1.172200362,CCCCCCCCCl
12460,0.9956558155936552,0.7311921037640834,0.0104119242265286,0.322477202497928,0.4561676663109086,0.0344440473825803,0.0117819615690301,0.0195228991380254,0.3491387598659155,0.3990520542920364,0.0095658209163945,1.0,0.5543853131158842,0.3566316870279594,0.228551863359837,0.9470383995409712,0.0125501492673983,0.4140952822624303,0.0094466694204486,0.0,0.99496116223634,0.0145902112202397,0.0180256132756729,0.2017398005829107,0.0290743092878209,0.0130272794573251,0.0608287572400661,0.4132596253522533,0.0,O=C(Cc1ccc(-c2ccccc2)cc1)OCCF,0,4.633959705,O=C(Cc1ccc(-c2ccccc2)cc1)OCCF
1412,0.4423640066085161,0.7399262112132274,0.0375423108137532,0.2614391047917011,0.5023875015157735,0.0616266582411716,0.0093827813992962,0.0397702057026231,0.3472332718721023,0.3936357230596035,0.1325410579078948,1.0,0.5023208548752465,0.3589256392588263,0.1354574818286629,0.9582243781199724,0.0180424646224692,0.5217218909817308,0.0340618882563172,0.1079578725763962,0.8558233403498281,0.0368035844001598,0.0288834033402204,0.2384055502377614,0.0644155226671887,0.0316912782441449,0.0348476663114776,0.4879074303700076,0.0,CCCCCC(O)C=CC1C(O)CC(=O)C1CCCCCCC(=O)O,1,3.1916654660000003,CCCCCC(O)C=CC1C(O)CC(=O)C1CCCCCCC(=O)O
12117,0.5747443940621733,0.7361743758781307,0.0221263287080108,0.3056847842260373,0.4980326081340973,0.0237243870493498,0.0109722480924514,0.0683492837635819,0.3489039719427148,0.4031764889898465,0.0292568759261472,1.0,0.5839218488785554,0.357208384888705,0.1690178426859274,0.9498989924364302,0.0,0.4757215748972646,0.0200750704908316,0.1680395306758176,0.8558465868165168,0.0456179581610998,0.040424665620855,0.1437553015242922,0.0140064392381388,0.0300371951163969,0.0348150905263252,0.4879712931978834,0.2251437423173625,Cc1cccc(N2CCN(CCCCN3C(=O)CNC3=O)CC2)c1,1,2.935883325,Cc1cccc(N2CCN(CCCCN3C(=O)CNC3=O)CC2)c1
1311,0.595986067368018,0.7617084479767806,0.0181238741859498,0.2980668563413335,0.5139474640370407,0.0,0.0660275068051443,0.0524313446350253,0.3491293195943422,0.4545098796091919,0.0192231771562905,1.0,0.6303965756150663,0.3574483813716237,0.2143207380876789,0.9509293056626684,0.0,0.4762199706271335,0.0164436701927048,0.2457537361234616,0.8557102284101051,0.0657486556387411,0.0484196901318419,0.1622263279320309,0.014462790106807,0.0333846199321286,0.2040017885067464,0.4880186250565624,0.2649242501099508,O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12,2,2.731544389,O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12
10563,0.5757136963222733,0.7399997162210146,0.0213503830242087,0.3364724895915902,0.4343989169968746,0.0235816948864559,0.0109723201136371,0.0389560752001752,0.3490020336854031,0.4636624011697614,0.0103079165089854,1.0,0.6156119550299857,0.3571933258182061,0.176056462230896,0.9497989571178356,0.006048062309157,0.4619422668810008,0.0193710601461898,0.0924955588134447,0.8566163879254787,0.0144410045370474,0.031820213916537,0.092793783875152,0.0349164124699611,0.0052359735152472,0.034839447738004,0.4879538023102525,0.2149842355332011,CNC(=O)Oc1ccc(/N=C/N(C)C)c(C)c1,0,4.513999999999999,CNC(=O)Oc1ccc(N=CN(C)C)c(C)c1
6302,0.9962747197640888,0.7621084202836448,0.0,0.3208871615565549,0.3579782619818704,0.0543117624806218,0.0107136870384492,6.257541731269304e-05,0.3542251174618501,0.4588710220090882,9.134120781371808e-05,1.0,0.5163339811206057,0.3574306396344366,0.3658163180940285,0.9509188254174809,0.028870447990862,0.6450124596534499,0.0,0.0265388823119662,0.995854828398024,0.0199388664451215,0.0289668010376395,0.0392661070671372,0.088255949006193,0.0039269801364354,0.0608652512899165,0.4132047556935275,0.0,Fc1cc(F)c(F)c(F)c1F,2,1.681406651,Fc1cc(F)c(F)c(F)c1F
9257,0.5744170187732498,0.9363680800466152,0.0797521724499693,0.2525722123008926,0.6650906096533684,0.1789643640218758,0.0099443785738208,0.1843904885537364,0.3417062082220931,0.4125899572433513,0.2909447810708093,1.0,0.560231425821506,0.3583312002255855,0.1435366247148669,0.9553402088683052,0.1085979483437605,0.4120661623307382,0.0723586142490256,0.1720934961621875,0.8572773409467701,0.0494918160108515,0.1086916520998554,0.4748163336033658,0.4631313564162497,0.0202964963470871,0.0349248340759869,0.4878635343986951,0.0407619021747733,COC1C(OC(C)=O)CC(=O)OC(C)CC=CC=CC(OC2CCC(N(C)C)C(C)O2)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(O)C(C)O2)C(N(C)C)C1O,3,1.946949895,COC1C(OC(C)=O)CC(=O)OC(C)CC=CC=CC(OC2CCC(N(C)C)C(C)O2)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(O)C(C)O2)C(N(C)C)C1O
6028,0.4429340063628855,0.9356443391683532,0.0312357726795858,0.2540219267864596,0.4930514500065636,0.0707450846593678,0.0094004699898678,0.0382018140883105,0.3467673003373605,0.4199923743441933,0.0504321221210816,1.0,0.5409805659698111,0.3588567106336156,0.1656514326533851,0.9578135100114814,0.0231499808134788,0.4148859520093081,0.0283400082613458,0.0731429355823509,0.8571591536448278,0.0,0.0370661343203191,0.0805267512448865,0.0460663745115515,0.0,0.0348764729882367,0.4878635335633222,0.0,C=C(C)C(=O)OCC(CC)(COC(=O)C(=C)C)COC(=O)C(=C)C,2,1.98536231,C=C(C)C(=O)OCC(CC)(COC(=O)C(=C)C)COC(=O)C(=C)C
375,0.5732550322984682,0.7348338310141667,0.0170589283239969,0.2658931348581552,0.3359352416197359,0.0118621935246749,0.0077132741573616,0.006034055035829,0.3473182916857649,0.3385325323633696,0.0496900265284907,1.0,0.5036302024994144,0.360292903327323,0.1020575045638543,0.9648929631175877,0.0,0.5532259287351764,0.0154774519135791,0.0258894014028364,0.8556410280490833,0.0,0.0112409674510344,0.0456037057445697,0.0345428495674741,0.0,0.0348051473566933,0.488020756466202,0.1057951697104188,CCC(C)C(CC)C(N)=O,2,2.2752204,CCC(C)C(CC)C(N)=O
535,0.5741883137017851,0.7612917031806681,0.0550406777648013,0.1172484045896536,0.5270133338688011,0.0718023658577546,0.1356452284698114,0.0582237010188494,0.3468393230359337,0.4446685328868362,0.0360680536554318,1.0,0.7050085225732621,0.3572443424556532,0.2346085935560571,0.8493889010127539,0.040904972904862,0.4150492755259654,0.0590255203749932,0.0798379839694751,0.8567468738393225,0.0908674723059627,0.0624447868618207,0.17965773314354,0.1855828143076438,0.0840249613992311,0.1745017016668029,0.4878635955000308,0.1353537624632152,CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1,3,1.6079180240000002,CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1
9348,0.5750589715648007,0.7132786397666087,0.0231833567568637,0.310921327581606,0.4232324350137014,0.0364649911756295,0.0109512868296308,0.0179767873600905,0.3490251509525205,0.3619057020718908,0.038731355634728,1.0,0.5810252125295093,0.3572383508688904,0.170035735159356,0.9499709290668542,0.0058633814946676,0.3797704816405748,0.0210341049909304,0.0,0.8556562391447932,0.0103605389184842,0.0242656670344351,0.114561014854405,0.0140064392381388,0.0060459814369954,0.0348107420263684,0.4876879946281558,0.0722456961516874,CCCCOc1ccc(CC(=O)NO)cc1,2,1.821204362,CCCCOc1ccc(CC(=O)NO)cc1
6813,0.574062138969403,0.9378604802998872,0.0221065341752607,0.0157234311161757,0.465808816271077,0.0461088476255224,0.1437062460652829,0.0367655236822358,0.3489242325067528,0.3988521513652636,0.0103079165089854,0.8857789696664999,0.7639067124760933,0.3570662153158414,0.2523864347310476,0.8235012428504119,0.0056513233957859,0.5282888307150129,0.0441946085738402,0.0311036371654511,0.8558957443309235,0.0549442366136861,0.0517569907181903,0.1112420907753579,0.0615483608011545,0.022339848892235,0.1749161565390105,0.4879716171930657,0.0692993988183453,CCOP(=S)(OC)SCN1C(=O)c2ccccc2C1=O,0,3.821323524,CCOP(=S)(OC)SCN1C(=O)c2ccccc2C1=O
9562,0.5770170006538866,0.7150163977560484,0.0406896415210118,0.3308761269551205,0.3980789498841844,0.0,0.0108982328780695,0.0121114245376007,0.3529050491794647,0.3455126797389595,0.0097486974477096,1.0,0.5792890735716788,0.3572734495899948,0.1826980315898087,0.9501844229973758,0.0,0.5549303472297149,0.0369174404195326,0.0,0.7196445839576597,0.0063445084526332,0.0300689391118181,0.0688189758368374,0.0140064392381388,0.0069812980203296,0.0177692809499211,0.5351336901268445,0.4042799608033357,NC(N)=N/C(N)=N/Cc1ccccc1,1,2.599429117,NC(N)=NC(N)=NCc1ccccc1
4254,0.5748951228951211,0.9377884773810018,0.0190225459728023,0.252281590922714,0.5583260161468047,0.0235816948864559,0.0111408209093817,0.0696902759368944,0.3490873980461884,0.4640269142204882,0.1330998101905761,1.0,0.5162589303131242,0.3571305539516164,0.1342642273196286,0.949476886191824,0.0,0.4618601840309058,0.0172590291122645,0.1366654931680747,0.8566182342533452,0.1057090941259694,0.0405619699670415,0.1636049215364965,0.0531290427330158,0.0769131111315583,0.0348395362388525,0.4879534820942673,0.1545706255228257,CCN(CC)CCCCCCCCCCNC(=O)Oc1ccc2c(c1)C1(C)CCN(C)C1N2C,0,4.525383027,CCN(CC)CCCCCCCCCCNC(=O)Oc1ccc2c(c1)C1(C)CCN(C)C1N2C
45,0.4424055993712257,0.7441368071081412,0.0380925988242047,0.2588971458337812,0.3786461235506793,0.0732034674400587,0.0065541100702981,0.0526233204409272,0.3491112738432978,0.4466129772992154,0.045400550905383,1.0,0.6121723106584304,0.3613987843420258,0.2008973728073657,0.9701281187607568,0.0364032727270246,0.4223078431606254,0.0345611608986907,0.0,0.8565678498237397,0.073160521263263,0.0368208491840874,,0.1206974001869901,0.0343032169612232,0.034850200026588,0.4879140662095537,0.0,O=C1OC2C(O)C(O)OC2C1O,3,1.245775113,O=C1OC2C(O)C(O)OC2C1O
10146,0.581581698860757,0.938979513612352,0.0256695500702705,0.0205641679501297,0.4380508154381289,0.0345652543005936,0.1429084289371002,0.0240095031151358,0.3472967270616548,0.4339667270556959,0.0098403691026644,0.887491817719535,0.8075181509122888,0.3572407826121445,0.2458371270962546,0.827024285824005,0.0114799567110164,0.4385807010341132,0.0383398286668701,0.0774165134533735,0.9952012659057302,0.0274099643283567,0.0517216839540162,0.0966308864047853,0.0239506741958061,0.0138395559296488,0.1748346404657077,0.4852863393336742,0.1480531695989785,CN(C)P1(=S)OCc2cc([N+](=O)[O-])ccc2O1,1,3.34121762,CN(C)P1(=S)OCc2cc([N+](=O)[O-])ccc2O1
5430,0.5956543568714718,0.7520600337413704,0.0230091648686632,0.1127279601537637,0.5408038195471897,0.0118621935246749,0.1358802135286939,0.0229584137087921,0.349175275061913,0.3764088486775216,0.0240132426254404,1.0,0.6411711716814213,0.3572657814539004,0.2842202588829802,0.8451369629410949,0.0,0.4944908380344585,0.0401070383075016,0.1238931052065271,0.8556482388726928,0.0526892718739953,0.0476917566294686,0.3116890102362911,0.0970545820779614,0.0426132404379307,0.1745175841112901,0.4880205970947965,0.1754923806178061,O=C(Nc1nnc(CCN2c3ccccc3Sc3ccccc32)s1)c1ccccc1,2,2.1255019440000003,O=C(Nc1nnc(CCN2c3ccccc3Sc3ccccc32)s1)c1ccccc1
10220,0.5732456330149247,0.726440476335676,0.0250677962746689,0.2684471572819598,0.269368765127937,0.0244962839219488,0.1355727932114151,0.0231820491444072,0.3473126652411358,0.4154718705323513,0.0090066018551187,1.0,0.7486528021960762,0.3625395986438844,0.1696831239440773,0.8507848537025741,0.0119220905913562,0.5843494526018908,0.036680375711643,0.0251673370741379,0.855655127585042,0.0,0.022362828892492,0.0182557251738753,0.0145070877644708,0.0,0.1744982614412696,0.4879530013141975,0.1516380878192574,NC(CS)C(=O)O,2,1.806901045,NC(CS)C(=O)O
10414,0.5751448203818204,0.9390637392648566,0.064399532849027,0.2632515885128223,0.4563453376455875,0.0861229421631204,0.0051831306012303,0.0815980659163495,0.3488766429757998,0.4270446488903064,0.008447382793843,1.0,0.726351509967491,0.3624378314198726,0.1794993109121214,0.9754320755749916,0.0500576805814013,0.5534292689586939,0.0584292667157557,0.0,0.8560150824911392,0.0505774436270133,0.0679624263652123,0.0509618068442879,0.015087979289235,0.0162915546839994,0.0348390333261671,0.4879700728354991,0.2715551838592568,O=C(NCO)N(CO)C1(CO)C(=O)NC(=O)N1CO,2,2.143359912,O=C(NCO)N(CO)C1(CO)C(=O)NC(=O)N1CO
12350,0.4400174455813079,0.9679594620709936,0.0129693778578356,0.2258428504037358,0.4763353145219334,0.0243535917590549,0.0663736562358515,0.0379708910448386,0.3540187315432582,0.3741462553045434,0.0478909070006049,1.0,0.6969282502029283,0.3588124134665288,0.3646595109589194,0.9569926062042108,0.0200360003477933,0.5108417975769012,0.0117670300461557,0.0517788028056728,0.8535087763447866,0.3660446683282999,0.047877057607104,,0.245743622029272,0.2789010817074456,0.2040473406106893,0.4882166447486609,0.0,OC1C2C3OC3C1C1C2C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl,0,5.519512982999999,OC1C2C3OC3C1C1C2C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl
10234,0.5742610111519013,0.9389442639496638,0.0719016607612977,0.2496845522374404,0.552288640552616,0.0987570325603943,0.0660276192345805,0.0745086501739948,0.3471694370498958,0.4306983608780282,0.0357528505756285,1.0,0.6845361784679802,0.356877815611366,0.2377898702652354,0.9480366765317476,0.0749108221889605,0.5371224381551458,0.0652358973437976,0.1224713308363857,0.8560087123791912,0.0600812930556491,0.0656555447237003,0.1561316435108248,0.4796627286366337,0.0200161899427811,0.204001791219459,0.4879710466840579,0.0729968318891392,CN(C)C1C(O)=C(C(N)=O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4C(O)C3CC12,2,2.292205625,CN(C)C1C(O)=C(C(N)=O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4C(O)C3CC12
5541,0.4419744301256829,0.7755632990278488,0.0244700013856172,0.3076524144720979,0.460868643497533,0.0452960025679253,0.0120885470487401,0.014436951364793,0.3490604491623904,0.471872925945613,0.0103079165089854,1.0,0.5738131724846982,0.3562496095629521,0.2486349403050416,0.944916636170903,0.0,0.3700093107901975,0.0222014690828109,0.0265388823119662,0.856087847288315,0.047619020624775,0.0322655528937267,0.1085155563125578,0.1961000034365919,0.0140120151705695,0.0348359312375183,0.4879648838053106,0.0,COc1c2occc2c(OC)c2c(=O)cc(C)oc12,1,3.5777939560000003,COc1c2occc2c(OC)c2c(=O)cc(C)oc12
9449,0.5818341014967376,0.9361839401555364,0.0445693699400225,0.2654247519643673,0.4647555577222948,0.047943282335298,0.0111259038279282,0.0160506598092087,0.346835754903625,0.5005564465215883,0.0489479309358998,1.0,0.6778352537054728,0.357088978101688,0.2130012536008925,0.9493054285430694,0.0323639385454626,0.4536427449901952,0.0404374921427416,0.0811672995092941,0.995358091469818,0.0115350784838378,0.0484792873221981,0.0683662632514844,0.0673185671052542,0.0045344860777466,0.0349825617602299,0.4852275401809118,0.1265713300118722,CC(=O)Oc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1C(C)(C)C,1,3.658245338,CC(=O)Oc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1C(C)(C)C
5570,0.4440478517552473,0.9400623848151104,0.0208238484530572,0.0330895972262413,0.2707471917108931,0.0415253166469615,0.1358536216164519,0.0229463764081795,0.3467279444265279,0.5078059771264316,9.134120781371808e-05,1.0,0.6773267710175535,0.3673270289446089,0.1690462613027896,0.8476032044561151,0.010321898159035,0.5665918487792567,0.0219033422531922,0.0,0.8558628971348239,0.0,0.0301851448024823,,,0.0,0.1745516258661318,0.4879407188940573,0.0,COS(=O)(=O)OC,1,2.789074864,COS(=O)(=O)OC
11883,0.5752623983785516,0.7468537226092287,0.0196916011797541,0.2231315020519096,0.401235902404204,0.0237243870493498,0.2091794389763475,0.0338452454061212,0.3489134788574877,0.4205076350645672,0.0562537218642626,1.0,0.6891166827148242,0.3615954189565837,0.1987458660740269,0.970821438765962,0.0107777808118548,0.5353084643247689,0.0178660584400423,0.0514188204049852,0.8558518182937735,0.0182534351379825,0.0312769270829672,0.0228454435617018,0.071686106072974,0.0031415841091483,0.5908965423944509,0.4879713040450972,0.1849933709286572,CCC(C)N1C(=O)N=C(C)C(Br)C1=O,2,1.814995684,CCC(C)N1C(=O)N=C(C)C(Br)C1=O
1942,0.4421920617397621,0.937859629349094,0.0177200657178487,0.0293362065687631,0.4397186848929513,0.0453983755854773,0.1390813738523985,0.0352233134763482,0.3490843189700058,0.4361163490338889,0.0307410671113289,0.866110798993605,0.7110111716042109,0.3637458018757865,0.1982108833176376,0.8349258027076795,0.0075394442534882,0.3966496699483794,0.0583897559311075,0.0,0.8546668131624792,0.0,0.0581492668844588,0.0154316406570686,,0.0,0.1753682497043142,0.488083946430312,0.0,CCOC(=S)SCSSCP(=O)(OCC)OCC,0,4.398546357,CCOC(=S)SCSSCP(=O)(OCC)OCC
11642,0.5736061176392997,0.707827727686124,0.0115204180605316,0.3099156839967777,0.2469459154093756,0.0118621935246749,0.0058151096302767,0.0126500513786984,0.3491645362813333,0.331854064870259,0.0190403006249754,1.0,0.6131277573541919,0.3620259296777109,0.146355983686129,0.9732415430495128,0.0,0.5496721366532393,0.0104523984842226,0.0567212543406513,0.8556411930778781,0.0,0.0122145684263341,0.0243960032341917,,0.0078539602728708,0.0348051082930428,0.4880209023155314,0.2027994536165859,O=C1CCCN1,3,1.047891235,O=C1CCCN1
7140,0.4415805812644964,0.7642232967198402,0.0135157069617371,0.2821873224307096,0.4691354449393485,0.0237243870493498,0.0660694062785537,0.011754967018168,0.3489242699384175,0.3855928331937507,0.0190403006249754,1.0,0.5973503266020802,0.3568542295399451,0.3190621345609436,0.9480873123665982,0.0058740282821991,0.5313767995530101,0.0122627107990158,0.1169618478359662,0.8558251811939347,0.0735670151953329,0.0237350197532279,0.2066408257305087,0.2449409239206959,0.0292731250906532,0.20401057823711,0.4879716171930511,0.0,Cc1cccc2c1C(=O)C(c1c(Cl)cccc1Cl)C2=O,1,2.81614169,Cc1cccc2c1C(=O)C(c1c(Cl)cccc1Cl)C2=O
4853,0.6024017594662825,0.7126289642246946,0.0200874918347552,0.3561808751067538,0.4137412801008328,0.0,0.0108961015145202,6.257541731269304e-05,0.3548192002239985,0.3330612115317536,9.134120781371808e-05,1.0,0.5453047317020261,0.3574227721822506,0.2406801592922514,0.9510029552981976,0.0,0.5321327962423512,0.0182252473913902,0.024880933399369,0.740088181027577,0.0188507852378826,0.0194145046608714,0.1178359527230707,0.011514283189158,0.0130272794573251,0.0191536985053336,0.5251143174426389,0.2436280002158938,Nc1ccc(N=Nc2ccccc2)cc1,2,2.198087183,Nc1ccc(N=Nc2ccccc2)cc1
5162,0.1413461687412875,0.7398630272223896,0.0,0.312937612120733,0.3432561118085586,0.0,0.0114609840748893,6.257541731269304e-05,0.6251345164807826,0.2939272005104428,0.0190403006249754,1.0,0.3896827263819437,0.3568180704433709,0.2132312088260973,0.9479511288850728,0.0,0.5851277261515353,0.0,0.0,0.5934688283308712,0.0207210778369684,0.0,0.1109708116364688,0.0145070877644708,0.0151149535924887,0.0028346111722549,0.7851277149312577,0.0,C1=Cc2ccccc2CC1,2,1.664,C1=Cc2ccccc2CC1
10998,0.4423350337760923,0.7521055885142326,0.0344385280785447,0.2988617030462018,0.4931873135178438,0.0614839660782777,0.0109617937332507,0.0282619914276474,0.3491171415193111,0.439254929793714,0.1050527135947942,1.0,0.514070491931992,0.3572264687865913,0.1479998412572425,0.9497955192171964,0.0230456942667448,0.4146118889076743,0.03124584687775,0.0,0.8565255868526496,0.0174717961865183,0.0300216009015213,0.1281461848117087,0.0737783374074686,0.0045344860777466,0.0348450128481729,0.4879262616571181,0.0,CCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1,3,1.654425556,CCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1
4271,0.5732460875673346,0.734550980197622,0.0207129990696569,0.2717814982174085,0.4105225417337745,0.0235816948864559,0.0109058123094447,0.0122044633434411,0.3491015891273469,0.4110428270928817,0.039188780352313,1.0,0.5540019670585651,0.3572750633985641,0.1662687204837686,0.9501811332800546,0.0059970441622643,0.4172435511824613,0.0187927659345198,0.0,0.8565201912301047,0.0063445084526332,0.0181667196090303,0.0825226434103751,0.0391923478606474,0.0069812980203296,0.0348392906822491,0.4879542329022839,0.0720247041435981,CC(C)C(N)C(=O)OCc1ccccc1,2,1.877052143,CC(C)C(N)C(=O)OCc1ccccc1
12380,0.5735996045475893,0.7462638072652329,0.004762564579663,0.2833062010458348,0.4596542875779635,0.0,0.0117193625184349,0.006170181927118,0.3530553844897082,0.3058280796781193,0.0573039725219291,1.0,0.4440415951749957,0.3569000848167354,0.1895630357568061,0.9483536929355528,0.0,0.5853454102105295,0.0043210430847147,0.0528631719455289,0.594116868692341,0.0225902622139854,0.0066429522165268,0.2672015026387162,0.0936448175713002,0.012091962873991,0.0174594375824134,0.5356919376513201,0.0658111791990014,CC(C)NC1Cc2ccccc2Cc2ccccc21,1,2.701348624,CC(C)NC1Cc2ccccc2Cc2ccccc21
10360,0.5736092895687508,0.9352115653593162,0.0188285595518517,0.1184406464424767,0.5052080080295184,0.0353011962482369,0.1356454563578236,0.0178249165942156,0.3491021553431544,0.4654865689730345,0.04548751908293,1.0,0.6975035584851011,0.357220660093038,0.264005500247563,0.8493363019090338,0.006048062309157,0.3877965827075055,0.0261705069952048,0.0958176354068416,0.8566439064402904,0.0676633934854057,0.0445144764993295,0.1803831023521182,0.0763175611695081,0.0346413337904183,0.2040105865967617,0.4879386499480581,0.0501132638474717,CC1(C)Cc2cccc(OC(=O)NCSc3cc(Cl)ccc3Cl)c2O1,0,4.202282292,CC1(C)Cc2cccc(OC(=O)NCSc3cc(Cl)ccc3Cl)c2O1
3842,0.5747438929330804,0.7543627762500051,0.0362952552504998,0.2836370669541115,0.5134703517298662,0.0488498756810038,0.0660275204419869,0.0409873150526163,0.349128881348214,0.425180747442043,0.0090982735100735,1.0,0.662749665205455,0.3566407572385431,0.2528354825133777,0.9471768994402312,0.0185416513784654,0.4182351244753067,0.0329304430595714,0.0975268419344667,0.8565265128962753,0.0357638038743841,0.0435520066487182,0.296066897276566,0.1157305343451238,0.0153377225973899,0.204001788630894,0.4879327327504142,0.099712395020259,O=C(OCC(O)CO)c1ccccc1Nc1ccnc2cc(Cl)ccc12,2,2.209757387,O=C(OCC(O)CO)c1ccccc1Nc1ccnc2cc(Cl)ccc12
7407,0.9965230454219868,0.9361518284815188,0.0113541439854312,0.2288263757661963,0.4278298645993056,0.032587057488373,0.2091795252220969,0.0101390340728975,0.3530514513518754,0.5008849742999227,0.0194215811479027,1.0,0.841432872084577,0.3571222536713361,0.3453119767630838,0.9491516634874468,0.0119117249191058,0.5665811637020004,0.0103015391246565,0.0195670613903706,0.9966165210008742,0.0503355446142821,0.042179179138872,0.042623743686067,0.1100425340609896,0.0135230294167005,0.590896542799604,0.4131886364533909,0.1602667219631466,Cc1c(Cl)c(Br)cc2[nH]c(C(F)(F)F)nc12,0,4.019121832,Cc1c(Cl)c(Br)cc2[nH]c(C(F)(F)F)nc12
3688,0.5818493934005293,0.7501812360452762,0.0341574457134939,0.3300835584605725,0.3878212451250499,0.0243615874488421,0.010966231493819,0.0100163783928855,0.3468489602135673,0.5315516163642418,0.0103079165089854,1.0,0.7291038321368138,0.3571887050457153,0.2607911864350137,0.9498367670851252,0.0210640505901677,0.5256555094232358,0.030990822722293,0.0530777646239325,0.9953569784675615,0.0128886858791925,0.0361019888907534,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.0349774951395844,0.4852274066988465,0.1939573559148103,Cc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1,2,2.353519875,Cc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1
6407,0.5740529997701491,0.7272383042852612,0.0080405392030721,0.2988190162250274,0.4604356869409767,0.0118621935246749,0.0072333899463846,0.0242192931670989,0.3491538773348538,0.3296697304886311,0.1429506324291177,1.0,0.4491357599858417,0.3609919161639976,0.1069626124728512,0.968368007217846,0.0,0.496400959824333,0.0072951276018749,0.085352973795941,0.8556509493139917,0.0051802694592421,0.0132240250288325,0.047338458030254,,0.0,0.0348051457673953,0.4880207814858333,0.0690035608737409,CCCCCCCCCCCCN1CCCCCC1=O,3,1.574392451,CCCCCCCCCCCCN1CCCCCC1=O
4508,0.4415692446175643,0.5033722767928231,0.0135157069617371,0.3399039940583361,0.2013510263114029,0.0237243870493498,0.0051283468509835,0.0127717466842961,0.3416910295161873,0.3533130819288328,0.0095658209163945,1.0,0.5964067070658906,0.3625742286067657,0.1909326136994999,0.9755154124787012,0.0,0.5331330076493621,0.0122627107990158,0.0,0.8547730888427375,0.0,0.0111721407005745,,,0.0,0.0348146343256666,0.4879717328463692,0.0,O=CCC=O,2,2.05699526,O=CCC=O
464,0.591162682894961,0.7268251050900172,0.0299926760228824,0.3385833727803006,0.2945034665647071,0.0118621935246749,0.0039093381168631,0.0178387699352134,0.3418254655293749,0.4122989171610542,0.0103079165089854,1.0,0.7129141427478298,0.3637041305694489,0.1526608064132075,0.9817892559016675,0.0059863973747327,0.5818037154561633,0.0272121549541135,0.0286317194552897,0.8586160722882087,0.0,0.0298243323325041,0.0064543735329626,,0.0,0.0349011597195426,0.4858764073464798,0.4368800406669461,CCN(N=O)C(N)=O,1,2.591465309,CCN(N=O)C(N)=O
7270,0.4436696585182498,0.9393017337026844,0.0317860606900374,0.0301391706657013,0.3838439980421544,0.0780227076617841,0.1358048365121857,0.0288113273122733,0.351327712988687,0.5453425503473647,9.134120781371808e-05,0.6479078139337897,0.6768846674146684,0.3673270031999225,0.1641849035637748,0.8694356440268683,0.015529392925784,0.5558541222926817,0.0358865681291643,0.1244145486618046,0.8556505068136048,0.0,0.057137997545555,,,0.0,0.1650971841006191,0.4879798377136768,0.0,COP(=O)(OC)OP(=O)(OC)OC,0,5.138917243,COP(=O)(OC)OP(=O)(OC)OC
11240,0.5742831535455839,0.7454071308099924,0.0164571745283952,0.3352151115357135,0.4123284856131859,0.0235816948864559,0.0109712662143331,0.0275952991795248,0.3490023391049483,0.4636173471469161,0.0103079165089854,1.0,0.597425577273263,0.3571939583521962,0.1686063538068814,0.949800179746896,0.006048062309157,0.4604894887861862,0.0149314847075303,0.1173764922128138,0.8566158825205485,0.01366484520812,0.0252223463624149,0.0832281087273516,0.0349164124699611,0.0052359735152472,0.0348394323711195,0.4879539078970855,0.1609613791001494,CNC(=O)Oc1ccc(N(C)C)c(C)c1,0,3.716547958,CNC(=O)Oc1ccc(N(C)C)c(C)c1
7055,0.5740461829674544,0.7409582911095604,0.0080405392030721,0.2785236615755336,0.3782253593217747,0.0118621935246749,0.0072813921574391,0.0291848361926874,0.3491175892141109,0.3026368274082734,0.0851681925863959,1.0,0.5129743045487994,0.3612948431655533,0.1342339909297673,0.9696518135716068,0.0,0.5207155495757428,0.0072951276018749,0.1354738276890168,0.8556371340559096,0.0466522186269977,0.0132185511729269,0.1093489701381211,0.0387730376799495,0.0404208158954837,0.0348050409334544,0.4880211513643597,0.1149845821316914,CC(C)N1C2CCC1CC(=O)C2,2,2.4104579630000003,CC(C)N1C2CCC1CC(=O)C2
11841,0.5736070214452325,0.9378573045358358,0.0224826302975118,0.0157235352966012,0.4073089932440431,0.0459661554626285,0.1437061284190447,0.0467058870904493,0.3490865082761417,0.3779541585405444,9.134120781371808e-05,0.8940583412843266,0.7533271190723408,0.3638118782451362,0.1759273457442856,0.8235003027889819,0.0056513233957859,0.4905735086904279,0.0445358380776206,0.1219426309516431,0.8556811774571441,0.0,0.0504239622561879,0.0213118718430335,,0.0,0.1749161514101813,0.4879968091004633,0.0820784885950287,COCCNC(=O)CSP(=S)(OC)OC,1,2.8134157660000003,COCCNC(=O)CSP(=S)(OC)OC
12271,0.5771499593693232,0.7615220489993393,0.0185435182802509,0.2804708852523571,0.4307048242458959,0.0,0.0078367338147522,0.0340428484638764,0.3530631881579634,0.4064424534299888,0.0286976568648714,1.0,0.5696072662083895,0.3599164029235426,0.1866377963944908,0.9639809628068802,0.0,0.4798682481393944,0.0168244104811335,0.0902954253309196,0.720183035115009,0.0533230033123197,0.0345823610208404,0.0929528505661761,0.0391923478606474,0.0349419617879276,0.0177858591969845,0.5351066894402262,0.4068429573704187,CN(C)c1ncnc2c1ncn2CC1CC1,2,2.581136902,CN(C)c1ncnc2c1ncn2CC1CC1
6392,0.4422897157966945,0.7079197952283864,0.0184207921772006,0.288938197899465,0.3139284669216426,0.0362157852837298,0.0082345462335677,0.0241081754330358,0.3417116002376595,0.4125429629619482,0.0193148488112453,1.0,0.5584087694724108,0.3596653743633589,0.1506262401777918,0.9617405363639312,0.0119837555257806,0.4173161074522798,0.0167130619062157,0.0265811120099755,0.856519529674244,0.0,0.0177410171442523,0.0307023477131375,0.0048356959214902,0.0,0.0348409253856939,0.487941778354553,0.0,C=CC(=O)OCC(C)O,1,2.716480805,C=CC(=O)OCC(C)O
1345,0.4424181580825603,0.9351992341577898,0.0331875136087412,0.2614095948302363,0.5156483910764533,0.0607120692056787,0.0094386716203556,0.0412868916921874,0.3488532793916624,0.3900714178292147,0.1420155376164757,1.0,0.4934913645117382,0.3588945512574801,0.1317016613040108,0.9580857932642264,0.011618231437381,0.40545628414554,0.0301108097914907,0.1079578725763962,0.8565747176213862,0.0368035844001598,0.0293793097211474,0.1977016129311579,0.0513711381001505,0.0316912782441449,0.0348497583483721,0.4879043410151271,0.0,CCCCC(C)(O)CC=CC1C(O)CC(=O)C1CCCCCCC(=O)OC,1,3.64944386,CCCCC(C)(O)CC=CC1C(O)CC(=O)C1CCCCCCC(=O)OC
8571,0.5751124164141619,0.9370603825012092,0.0306102654446841,0.2508676696331144,0.6244029536524217,0.0471633897729119,0.0090873655026255,0.0507768308980471,0.3488704715759098,0.3948141927342751,0.3188688128630247,1.0,0.4674001287255777,0.3594311858232437,0.1150767467114994,0.9607638678089796,0.0,0.410631518215947,0.0277724897182162,0.1865640608961275,0.8568387756556634,0.0198032433030902,0.0381800078193004,0.1279662663535276,0.0046688130793796,0.0111071771362334,0.0348580869609868,0.4878635274659597,0.0502666455777616,CCCCCCCCCCCC(=O)OCC(C)(C)C=NCC1(C)CC(N=CC(C)(C)COC(=O)CCCCCCCCCCC)CC(C)(C)C1,2,2.407557391,CCCCCCCCCCCC(=O)OCC(C)(C)C=NCC1(C)CC(N=CC(C)(C)COC(=O)CCCCCCCCCCC)CC(C)(C)C1
4894,0.5746858519412601,0.7515218416146954,0.0093232249252756,0.0548782532541641,0.5184388641405795,0.0118621935246749,0.1357366281826177,0.0452190738810894,0.3491917261825747,0.4053486363193088,0.0639322737198986,1.0,0.5584672441337903,0.3572730796661499,0.2090702732398618,0.8476652000731474,0.0,0.5190622653540471,0.008458899804242,0.085352973795941,0.8556654955096971,0.1039165574817166,0.0286830584355916,0.3141778441200179,0.0793484287903607,0.2048082801035492,0.1745060416500867,0.4880203906526974,0.1097856369596236,O=C1N(Cc2ccccc2)C2C[S+]3CCCC3C2N1Cc1ccccc1,2,2.166017072,O=C1N(Cc2ccccc2)C2C[S+]3CCCC3C2N1Cc1ccccc1
7513,0.5742535840958414,0.740398671715427,0.0202854371622557,0.2981330912105236,0.5206107085456969,0.047020697610018,0.0660275323862864,0.0559502131956164,0.3491595547310277,0.4554811592620934,0.0097486974477096,1.0,0.6446080697307275,0.3572510550610924,0.2264984530849009,0.9500061583617908,0.0,0.3911783013558489,0.0184048418670641,0.1651313979502701,0.8557185278428934,0.0491954466717532,0.0468553634661799,0.2328854651889273,0.036547284580202,0.0295695062963236,0.2040017890055441,0.4879932423677828,0.1032492289630929,O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,2,1.938311368,O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
12237,0.5760725881798978,0.7316217552798188,0.0200676973020051,0.119173242337543,0.4231472734026563,0.0238309007783555,0.1356642774891451,0.0247690083596165,0.34901592409634,0.4819021034440774,9.134120781371808e-05,1.0,0.7665049674143455,0.357260830686476,0.2510042022735488,0.8490330000294771,0.006048062309157,0.5461192728135147,0.0272947684129235,0.0771434024410775,0.8568398290424117,0.0115556796277628,0.0372466620058388,0.090748093934562,0.0274887336643547,0.0060459814369954,0.2040017869273055,0.4876758861389657,0.1504450932472251,CNC(=O)ON=C(SC)c1ccc(Cl)cc1,2,2.586771986,CNC(=O)ON=C(SC)c1ccc(Cl)cc1
1949,0.4423279589508575,0.937002075110018,0.0203329440408559,0.2531135895725555,0.5348469352594931,0.047020697610018,0.0077663198907779,0.0369488983716962,0.3491015554545145,0.3912493259761692,0.2270928557736525,1.0,0.4594845966091582,0.3607704675811167,0.1169609309652172,0.9672580418151931,0.0,0.4140612807859646,0.0184479445412259,0.0280895348853616,0.8565583875947885,0.0872519048580869,0.0256827989067882,0.1601170569894641,0.01459862572711,0.1217454342549444,0.0348438813742704,0.4879294802084193,0.0,CCCCCCCCC1OC1CCCCCCCC(=O)OCC1(CC)OC1CCC,3,1.628004064,CCCCCCCCC1OC1CCCCCCCC(=O)OCC1(CC)OC1CCC
5582,0.5958990682117646,0.9361519707949736,0.018575189532651,0.2657560450679192,0.4892431472696213,0.0118621935246749,0.0660274584319544,0.0159210007494499,0.3490842403928892,0.3979875056274611,0.0680797668843766,1.0,0.5904359785140397,0.356991347769294,0.186577658139028,0.9488027271563828,0.0,0.4800852013239644,0.0168531455972414,0.0594635723931046,0.8556477576286334,0.0480051966559968,0.0321757226176598,0.1342839654772943,0.0678358146596844,0.0242256441093396,0.2040017872900428,0.488020683481693,0.1668354541900133,CCc1nn(C)c(C(=O)NCc2ccc(C(C)(C)C)cc2)c1Cl,2,2.622655224,CCc1nn(C)c(C(=O)NCc2ccc(C(C)(C)C)cc2)c1Cl
11556,0.5749811810536942,0.7438830853392446,0.010206061085928,0.3407278024604899,0.3403729217590939,0.0,0.0077343630340432,0.0101390340728975,0.3543192997032316,0.3118546871722926,0.0409576424125007,1.0,0.5152304521268286,0.3599993880484297,0.1594728838508107,0.9644664892394044,0.0,0.5030040047890452,0.0092598911657477,0.0,0.7178134876075546,0.0195360195360195,0.0130370536779802,,0.0479013483916122,0.0027206916466479,0.0175939107717331,0.5353625563267866,0.2453983275716764,Cc1nc(C)c(C)nc1C,2,1.853137363,Cc1nc(C)c(C)nc1C
11524,0.4423140735977147,0.7398940896599471,0.0215245749124091,0.2869371804749425,0.456366328130495,0.0363584774466237,0.0115460340566622,0.0171051647851753,0.3472608891127732,0.4040191780579166,0.0190403006249754,1.0,0.5243848211777805,0.3568990223729647,0.2418014416728599,0.9482987321509798,0.0117990747112911,0.5344708378335632,0.0195291032847829,0.048677497658882,0.8558283328958203,0.0136396140627531,0.0171887443352439,0.2119196838623118,0.0887901075809749,0.0130272794573251,0.0348430996110816,0.48791265671865,0.0,CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1,1,3.612929053,CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1
1414,0.5741370028602761,0.937956943882223,0.0116946099487321,0.256493596923881,0.4486898839802168,0.0235816948864559,0.0110854620623913,0.0380852792815151,0.3491516384770186,0.4023839600639118,0.0372471644495463,1.0,0.5324531021928368,0.3571597106984946,0.1655854402364043,0.9496154898686764,0.0053748415262029,0.4107264812025049,0.0106104416228156,0.0,0.8565243927215955,0.0181567607287929,0.0193175144207493,0.1033483745360405,0.0072535438822354,0.019148600955771,0.0348393067864604,0.487954204527888,0.0734493109756469,CCOC(=O)C1(c2ccccc2)CCN(C)CC1,1,3.173182757,CCOC(=O)C1(c2ccccc2)CCN(C)CC1
11222,0.5957531939018816,0.7569908604567026,0.0221540410538609,0.296703967935508,0.4873207507411858,0.0,0.0660670922642182,0.0257998367104849,0.3545015153702749,0.3705077072253073,0.0097486974477096,1.0,0.6641923496938242,0.3572051824872843,0.3299207374369186,0.9497443245792166,0.0,0.5139807584031971,0.020100213717426,0.024338748829441,0.7344876977350671,0.0443572740770402,0.0466617367917468,0.2231897597121867,0.1230109969378057,0.0168854918305381,0.2040105796881737,0.5276571393008973,0.29814001195932,Clc1ccc2c(n1)C(c1ccccc1Cl)=NCc1nncn1-2,3,1.518748133,Clc1ccc2c(n1)C(c1ccccc1Cl)=NCc1nncn1-2
7080,0.995655572801842,0.7078835599885179,0.0115204180605316,0.2858111888780071,0.3139284669216426,0.0227245460207992,0.006558828068397,0.0193972955424118,0.3490095413122454,0.3999523118107017,0.0205244918101572,1.0,0.6255213263312801,0.3612944668100688,0.1215781108855956,0.9698891425674286,0.012488484332974,0.5572795902559899,0.0104523984842226,0.0286317194552897,0.9949607928970792,0.0,0.0177699261692424,0.0307023477131375,0.0048356959214902,0.0,0.0608287426123056,0.4132597039423298,0.1344068665002973,CC(C)CNC(=O)CF,0,3.501144064,CC(C)CNC(=O)CF
3403,0.4414395772336421,0.7484381518006558,0.0184207921772006,0.3321094815392113,0.4372889407133363,0.0362157852837298,0.0113868244667425,0.0182580713425923,0.3491578800879499,0.3863804534946987,9.134120781371808e-05,1.0,0.5348602682304017,0.3570125371516535,0.2457421634448269,0.9488083665702566,0.0,0.3754825026161564,0.0167130619062157,0.0508776311414073,0.8556611044580271,0.0188451146673621,0.0181139748353911,0.1806688611766851,0.0701041921780055,0.0122172715355769,0.0348086627762967,0.4880046666775768,0.0,COc1ccc(C(=O)c2ccccc2)c(O)c1,3,1.3583616509999998,COc1ccc(C(=O)c2ccccc2)c(O)c1
11207,0.5741189763542358,0.936710524989804,0.0781171440448148,0.0948916413132744,0.5621630100596108,0.0979851356877953,0.1390725657712154,0.1083902880635881,0.3488704593025586,0.3848727406187955,0.0779204664341822,1.0,0.6578471196243161,0.3602203108214417,0.1499527943813207,0.835037741796587,0.0345938642351184,0.5493482973502901,0.0890501248181605,0.2684191575807805,0.8561730964201965,0.0,0.0856890698294434,0.120073835459453,0.0291468735524185,0.0,0.1753677763807626,0.4879708360105276,0.1377783369207877,CC(C)(CO)C(O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)C(O)C(C)(C)CO,3,1.744083219,CC(C)(CO)C(O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)C(O)C(C)(C)CO
12021,0.5741028760394424,0.7611726600478123,0.0435202597042696,0.1172496344629595,0.4488816150306659,0.0599401723330797,0.1356451311483462,0.052252221400333,0.3468393405336525,0.4438484758273125,0.0271527930081267,1.0,0.7450505950593792,0.3587555686292182,0.2283169960578878,0.8493895872603713,0.0237105185151159,0.4150610500677198,0.0485731218907706,0.0798379839694751,0.8566543266132308,0.0784678078259651,0.0495650667390192,0.0702780525929337,0.113892431559922,0.0756645011364028,0.1745016969992327,0.4878635955242322,0.1390082949600916,CC(=O)OCC1=C(C(=O)O)N2C(=O)C(N)C2SC1,2,1.758233902,CC(=O)OCC1=C(C(=O)O)N2C(=O)C(N)C2SC1
8415,0.5736173365161965,0.936800437440498,0.0219323422870603,0.255589669521452,0.3740572370386151,0.0354438884111308,0.0077673723045897,0.0188724184109171,0.3489194480375875,0.4674141533382931,0.0394734512273189,1.0,0.611580554758943,0.3602122605700393,0.1562131835859988,0.9644471112601356,0.01142290383536,0.4308061100416996,0.0198990679046712,0.0,0.8565863338918196,0.0176865462444915,0.0248449762231353,0.0307370380080616,0.0072535438822354,0.0039269801364354,0.0348440590565182,0.4879132027918806,0.1029960917122318,CCC1(CC)COC(=O)NC1=O,1,3.382235264,CCC1(CC)COC(=O)NC1=O
615,0.5895468208812213,0.7078018169771633,0.0368851323264514,0.3857282070204923,0.2393144360165433,0.0118621935246749,0.0004051335255818,0.0061593388539178,0.348939431101894,0.4131549228768896,9.134120781371808e-05,1.0,0.6335518595653682,0.3667612302563714,0.1114094372569252,0.9959880259593292,0.0059863973747327,0.5922393146932006,0.0334656345970797,0.0,0.8556458276050273,0.0,0.0288745111204409,,,0.0,0.0348052028711362,0.4880203904407171,0.7295785601305268,NNC(=O)NN,3,1.158707805,NNC(=O)NN
4959,0.4413979780327697,0.7531694943917022,0.0067578534808685,0.2788269208554432,0.3574748821040365,0.0118621935246749,0.010174720185845,0.0059087712177403,0.3491281649756867,0.31289901688548,0.0591645062370716,1.0,0.4497614344806672,0.3579597022874149,0.137121464666508,0.9534616198044892,0.0,0.5248197685288399,0.0061313553995079,0.0280895348853616,0.8556417393427549,0.0154168328399009,0.0058443539862413,0.0881771096099518,0.0456588129002588,0.0111071771362334,0.0348050369887869,0.4880212000152482,0.0,CC(C)=C1CC[C@@H](C)CC1=O,1,2.510422359,CC(C)=C1CCC(C)CC1=O
12818,0.1404280183399506,0.9364430387860768,0.0,0.2605611444146207,0.4011229441435032,0.0,0.0112401663482295,6.257541731269304e-05,0.3491244002745237,0.2764645326589805,0.0693810815382433,1.0,0.3756848415174073,0.3570751540885887,0.1342566870386536,0.9492085265590344,0.0,0.5738359078945618,0.0,0.0,0.6042291335066317,0.0185316383444945,0.0,0.0823206614013115,0.0345428495674741,0.0096190975643118,0.002779996979361,0.7855392785595439,0.0,C=C(C=CC)C1=C(C)CCCC1(C)C,2,1.814124396,C=C(C=CC)C1=C(C)CCCC1(C)C
6788,0.5735986207674528,0.7448690266617447,0.004762564579663,0.2571699293874013,0.4311092973342273,0.0,0.0110718988158156,0.0127861782699873,0.3527093296557778,0.2897790705769854,0.0563790003980231,1.0,0.4413709774535389,0.3572023423026829,0.1588289664773907,0.9498319093684678,0.0,0.6011199961086033,0.0043210430847147,0.0523209873756009,0.5759912667846274,0.0712242996147845,0.006600053195893,0.218505533502453,0.0919079575818766,0.0899769435643687,0.0174592353115905,0.5356919716915834,0.0776460912949537,CCNC1C2CCC(C2)C1c1ccccc1,1,3.4140466160000003,CCNC1C2CCC(C2)C1c1ccccc1
5034,0.441397898663427,0.9381348433607652,0.0067578534808685,0.2468873627693041,0.3650536581725825,0.0118621935246749,0.0095359024285296,0.0059087712177403,0.3490979296803024,0.305097239966773,0.0496900265284907,1.0,0.4497614344806672,0.3602465046570131,0.137121464666508,0.964695885356982,0.0,0.5208100725375622,0.0061313553995079,0.0539789362881981,0.85563852593218,0.1707795462071967,0.005811092429937,0.0583700646296709,0.0479013483916122,0.264862367683678,0.0348050362668847,0.4880212009640031,0.0,CC(C)[C@]12CC(=O)[C@H](C)[C@H]1C2,1,2.483550213,CC1C(=O)CC2(C(C)C)CC12
5208,0.4413979854442402,0.7307220306476783,0.0067578534808685,0.2780327235554096,0.357201045589362,0.0118621935246749,0.0100330127123008,0.0059087712177403,0.3472886872864328,0.3155257207968267,0.0394734512273189,1.0,0.460981492267459,0.3581704872178068,0.1594635129772204,0.9544975562793142,0.0,0.5256449795042056,0.0061313553995079,0.0280895348853616,0.8556416728619887,0.0154168328399009,0.0058237091631635,0.0912074114891395,0.0426752498792811,0.0090689721554932,0.0348050371429947,0.4880212001128973,0.0,C=C(C)[C@@H]1CC=C(C)C(=O)C1,2,1.962,C=C(C)C1CC=C(C)C(=O)C1
9796,0.4422763537330136,0.707036044543003,0.0184207921772006,0.2753895373070511,0.3943329740241578,0.0362157852837298,0.0072377216963844,0.0246165652660999,0.3473109499036321,0.3998551926334268,0.0678968903530615,1.0,0.4892809673353485,0.3607714949403378,0.111086991031034,0.9672668124107944,0.0059250464290919,0.4944332372045814,0.0167130619062157,0.0289035036829259,0.855665371274616,0.0,0.0178456178637098,0.0666505986811719,0.0029014175528941,0.0,0.0348404969942568,0.4879386028937991,0.0,CCCCC(CC)COCCC(=O)O,2,1.73427417,CCCCC(CC)COCCC(=O)O
1976,0.9965233159077888,0.9361518660614702,0.0284328668421781,0.2758487388468356,0.438276867034698,0.0447678512127941,0.066027253345147,0.015115935560684,0.3472830119680378,0.5016175643734004,0.009205005846731,1.0,0.8996585501235268,0.3573391605456637,0.3515475930629415,0.9505920135143154,0.0224437502141896,0.5250133039651441,0.025796950485803,0.0265388823119662,0.9966659289245255,0.0444181874503792,0.0545121587632302,0.0785322141342744,0.0668855020008918,0.0146011074366958,0.2040017855746819,0.4131884088522891,0.2255576329508129,O=[N+]([O-])c1cc2nc(C(F)(F)F)[nH]c2cc1Cl,0,4.68013393,O=[N+]([O-])c1cc2nc(C(F)(F)F)[nH]c2cc1Cl
3362,0.4423326285955276,0.7098879345757015,0.0171697777073972,0.3271263119461621,0.3145002426748513,0.0354438884111308,0.0060498321912837,0.0186218507747396,0.3472778037560132,0.4085584904147848,0.029998971518738,1.0,0.5584087694724108,0.3617310390401711,0.1506262401777918,0.9713710504950728,0.0059250464290919,0.4104262002401205,0.0155780248199565,0.0,0.8565764822501325,0.0,0.017674800876399,0.0307023477131375,0.0072535438822354,0.0,0.0348438622339756,0.4879132188560205,0.0,CCOC(=O)CC(C)=O,3,1.146732463,CCOC(=O)CC(C)=O
7664,0.4428154711847782,0.937865652063158,0.0177200657178487,0.0307401251497142,0.4633802330775637,0.0448711045117825,0.2091795363269716,0.0134201716986649,0.3515893835361184,0.5704270228610363,0.0205244918101572,0.8317190297803316,0.7639067124760933,0.3571036284001324,0.2620890021617028,0.8698213444700177,0.007764696462892,0.470676365936104,0.0196009410750525,0.0681209740741677,0.8551113783592098,0.0154168328399009,0.0504518372666499,0.1144646203210209,0.0456588129002588,0.0052359735152472,0.5908965433715454,0.4881069586192693,0.0,CCOP(=O)(OCC)O/C(=C/Br)c1ccc(Cl)cc1Cl,0,4.275993391,CCOP(=O)(OCC)OC(=CBr)c1ccc(Cl)cc1Cl
7261,0.5769770126236928,0.7392406243606082,0.0187097923553514,0.2719117601059054,0.423165904491549,0.0126340903972739,0.010954280016587,0.0300259220425637,0.3252493579125553,0.3106733323500856,0.0377045891671313,1.0,0.5479554630001725,0.3572431760447476,0.1702688705452812,0.9500233380962628,0.0060587090966886,0.5010565194075121,0.0169752698406996,0.0831528403134158,0.7230322904487351,0.0051802694592421,0.018438700319263,0.1044506549409894,0.0345428495674741,0.0069812980203296,0.0347353545700815,0.4883121385303558,0.1479399649957091,CC(C(O)c1ccccc1)N(C)CCC#N,2,2.365925882,CC(C(O)c1ccccc1)N(C)CCC#N
6459,0.9956565861736848,0.7621948153367724,0.033824897563293,0.2932010209806865,0.4125361169378165,0.0470781377798542,0.0660688822776377,0.0229759964532162,0.3472866495972057,0.4598633911970894,9.134120781371808e-05,1.0,0.9045032820900673,0.3586165426928185,0.3172518354631319,0.9565901711693652,0.0292083261531942,0.4136168832661439,0.0306891040031608,0.0,0.9951944435954988,0.0187708746906008,0.0478800679276718,0.0276797269807246,0.0947899944149648,0.0030418257338603,0.2040105750403761,0.4132595694975798,0.1566236722412162,Nc1c(Cl)c(F)nc(OCC(=O)O)c1Cl,2,1.884020044,Nc1c(Cl)c(F)nc(OCC(=O)O)c1Cl
1302,0.5736111915731692,0.740319155737954,0.0224826302975118,0.2954291509383491,0.4543352169345873,0.047020697610018,0.0107077269472112,0.0257501452406889,0.3490908747763097,0.4639205011533375,0.0499645747147606,1.0,0.5780503781993368,0.3574260398525135,0.1617594005476625,0.9508884501465996,0.006048062309157,0.380490257947341,0.0203983405470447,0.0514198157113353,0.856591059498665,0.0126890169052664,0.0320928504539737,0.1093357349922574,0.0468732629249813,0.0052359735152472,0.0348438310233206,0.4879293344805615,0.0664877744499202,CCOc1ccc(NC(=O)OC(C)C)cc1OCC,3,1.551978312,CCOc1ccc(NC(=O)OC(C)C)cc1OCC
5932,0.43958880077848,0.9357123366595278,0.016017735901344,0.2674591688725229,0.3678058742790121,0.0252681807945478,0.0119541741494597,0.0217108366686324,0.3524250960090409,0.3124226046576231,0.0764362752490004,1.0,0.4796836786201938,0.3562088066644005,0.1236183824113024,0.9449387534598952,0.0111190446813847,0.522158632323866,0.0145327849715342,0.0,0.7123618448202322,0.0,0.0112913099401299,,,0.0,0.0347446125294457,0.488260785163948,0.0,CCC(C)(O)C#CC(C)(O)CC,2,2.084964187,CCC(C)(O)C#CC(C)(O)CC
6495,0.9965233607304492,0.936268877821676,0.0230725073734634,0.269585712390414,0.4631656825909597,0.045221147885647,0.0660273651747007,0.0174399005880351,0.3524229512464361,0.4687747552594947,0.0570348291072203,1.0,0.7127296208931022,0.3570460202625388,0.1873284742732294,0.94898278854046,0.0233566334994124,0.6261198006686385,0.020933532084553,0.0528631719455289,0.9966168065148788,0.0150297937445158,0.0408846252673114,0.0991158672616313,0.0737783374074686,0.0045344860777466,0.2040017865830041,0.4131884591368256,0.1158913491116392,CC(C)(C)NCC(O)c1cc(Cl)c(N)c(C(F)(F)F)c1,1,3.0066855180000003,CC(C)(C)NCC(O)c1cc(Cl)c(N)c(C(F)(F)F)c1
13177,0.4422690717415836,0.7078504253588974,0.0104119242265286,0.1187202154783209,0.3133655797735308,0.0235816948864559,0.1356640488630367,0.0249149921070845,0.3417161883983379,0.4122174059753306,9.134120781371808e-05,1.0,0.6149104575102321,0.359665367497377,0.1748574030520385,0.8490519836375926,0.0,0.4150977063686508,0.0185341498895493,0.0517484490841135,0.8565191569484212,0.0,0.0183284964330674,0.0213118718430335,,0.0,0.1745026029385134,0.4879544152478562,0.0,C=CC(=O)OCCSC,2,2.0580000000000003,C=CC(=O)OCCSC
5024,0.5735993416787644,0.7355893180950238,0.0287891684316791,0.2725930417577696,0.4724998188018715,0.0379022711918217,0.0112054450517755,0.0282725147233228,0.3544256412391938,0.3423927364691858,0.0377045891671313,1.0,0.5566609402974493,0.357230197274209,0.187753463993741,0.9499205199374208,0.0060587090966886,0.6119594519000395,0.0261202205420161,0.0264315859727644,0.712418244964282,0.0240619564130122,0.0241916494169823,0.2101482050567079,0.0516316053181061,0.012091962873991,0.0347539154576682,0.4882607461240554,0.0594209471664683,C[C@@H](NCCc1ccc(O)cc1)[C@@H](O)c1ccc(O)cc1,2,2.193606981,CC(NCCc1ccc(O)cc1)C(O)c1ccc(O)cc1
11453,0.5748577244543072,0.9378829257215048,0.0189592034680021,0.0305795851582938,0.3875298655114828,0.0336788742236962,0.1358847487680911,0.0229837856477067,0.3516404669118647,0.5117007061025369,0.0205244918101572,0.8538857909225664,0.7920253440530943,0.3637467136904314,0.2065267005317883,0.8461698179818257,0.0076890528130231,0.5521336499288128,0.0389001634309728,0.0,0.8546023990464422,0.0153169983529379,0.0458321770206868,0.0121980016170958,,0.0692575024630456,0.1745190999328243,0.4881261216869378,0.0958654422548789,CCOP(=O)(N=C1SCS1)OCC,0,4.604359274,CCOP(=O)(N=C1SCS1)OCC
12229,0.5737014611619269,0.7399300023772553,0.0151744888061917,0.118718646980048,0.4237448888911238,0.0235816948864559,0.1356641203087035,0.0254858639604306,0.349025145327757,0.4636120684883283,0.0190403006249754,1.0,0.613556487460376,0.3572343417401198,0.1839870107536191,0.8490511161105209,0.006048062309157,0.4619450926316961,0.022855192974264,0.0308318529378149,0.8566162578801569,0.0103605389184842,0.0247557109553644,0.103560235709116,0.0239506741958061,0.0060459814369954,0.1745026061381981,0.487953974113865,0.0722877247622816,CNC(=O)Oc1ccccc1CCCSC,1,3.036592606,CNC(=O)Oc1ccccc1CCCSC
4830,0.5735995384223622,0.7301463546044568,0.0367980363823511,0.2855299203892826,0.4806047969655708,0.0505363615890956,0.0112117628610739,0.0334346268744347,0.3544844475317737,0.3704072358844902,0.0377045891671313,1.0,0.5764028321536766,0.3572206141080379,0.1901447835468668,0.9498313688299688,0.0060587090966886,0.6118362118203362,0.0333866130277832,0.0816021877400204,0.7126272885470314,0.0279231096251504,0.0300466794751558,0.2232434484735094,0.0717041773024224,0.0112819549522427,0.0347632015831309,0.4882607187315777,0.056642588119339,CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1,2,2.27783547,CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1
11892,0.5740557304387301,0.7422629023689897,0.0080405392030721,0.2919715395197446,0.4004162870034682,0.0118621935246749,0.0660244826635245,0.0180856690648201,0.3490283068395899,0.3621675453367141,0.0294397524574623,1.0,0.6019097997722426,0.3574510369628416,0.1980376702232602,0.9510921576610282,0.0,0.5123942645807247,0.0072951276018749,0.0513125193721335,0.855651007554448,0.0051802694592421,0.0186459589607555,0.0862396969094467,0.0217606316467063,0.0069812980203296,0.2040017828184576,0.4880208338816112,0.0968732051740487,CC(C)N(C(=O)CCl)c1ccccc1,2,2.347980841,CC(C)N(C(=O)CCl)c1ccccc1
8754,0.5736697423073622,0.9412273014111132,0.0358874878758486,0.0315742183889262,0.4250651923763464,0.0442655252941374,0.1359126876651591,0.0300707625841129,0.3467659820076667,0.4328866136707925,0.0073150520623366,1.0,0.7192818831763117,0.3574184751929145,0.1902001613884696,0.8463991338320439,0.0099489743934044,0.3766609759539908,0.0355704818519782,0.0530777646239325,0.8550978010928303,0.0142330332716634,0.0432411271312699,0.0730229006955013,0.0479013483916122,0.0045344860777466,0.174549956370928,0.4879583230047902,0.1411645841243105,CNS(=O)(=O)c1cc(OC)c(N)cc1OC,2,2.160994331,CNS(=O)(=O)c1cc(OC)c(N)cc1OC
13282,0.5959022418349316,0.937870420578504,0.0284289079356281,0.0212419428267855,0.4722560681853154,0.0452961922260398,0.1429066703245948,0.0299859155529618,0.3490120168952646,0.4892989487499787,0.0492224791221697,0.8616911894990225,0.7200731420261565,0.3591683098435032,0.1775792390930496,0.8269888225793233,0.0121868409716472,0.3864461553476679,0.0408433756577647,0.0824839802612221,0.8557963353706048,0.0166750357136659,0.0591199650607722,0.0390633383009888,0.0349164124699611,0.0031415841091483,0.1748346651216895,0.4879891544884139,0.1222724927732442,CCCOP(=S)(Oc1cnn(C)c(=O)c1OC)OC(C)C,0,4.215,CCCOP(=S)(Oc1cnn(C)c(=O)c1OC)OC(C)C
9452,0.4418889615136609,0.7695018104888809,0.0208159306399572,0.3121355379373966,0.441091852969031,0.0335765012061443,0.0120812999330861,0.0072497633910528,0.3490781499985508,0.4498746870459184,0.0103079165089854,1.0,0.5636972115578734,0.3562561059354012,0.264177580231235,0.9449678211493916,0.0,0.3667668432688455,0.0188861550618702,0.0530777646239325,0.8560219616987237,0.0457653022733361,0.0258632534201678,0.1414115674896167,0.1441943834748758,0.015110892842978,0.0348307279227566,0.4879648838464852,0.0,COc1c2ccoc2cc2oc(C)cc(=O)c12,2,2.442017837,COc1c2ccoc2cc2oc(C)cc(=O)c12
2415,0.442271228354455,0.9354242428921448,0.0104119242265286,0.261346797808085,0.3863064117931285,0.0235816948864559,0.0089279769201662,0.0117588753081838,0.3491287358792947,0.3919685038637945,0.0761617270627306,1.0,0.4835546276133731,0.3591276260046437,0.1379731622325373,0.9592446276445392,0.0,0.4126901264256044,0.0094466694204486,0.0280895348853616,0.856608477159856,0.0261477517557235,0.0124020349505879,0.0267339716560422,,0.023495623486851,0.0348392999846612,0.4879543786185503,0.0,CC/C=C\CCC1(C)CCC(=O)O1,3,1.56172851,CCC=CCCC1(C)CCC(=O)O1
9611,0.5740445198117403,0.729975126613477,0.0080405392030721,0.3005252579205685,0.4965869811175445,0.0118621935246749,0.0112136434584999,0.0307100056918795,0.3491528470642931,0.3297214859586269,0.1145271933033751,1.0,0.4586601270141059,0.3570498959422484,0.1382611849743256,0.9490595241120726,0.0,0.5277038717054687,0.0072951276018749,0.0810600031700924,0.8556424850541132,0.0157544502136308,0.0132239791134304,0.1712866905852959,0.0190096627068851,0.0232531462657987,0.0348050734919767,0.488021052367371,0.0573150746797148,CCCCCCCCc1ccc(C(=O)CCN2CCCCC2)cc1,1,2.897756268,CCCCCCCCc1ccc(C(=O)CCN2CCCCC2)cc1
8702,0.442601416262127,0.7082342106673646,0.0208238484530572,0.3009035381229268,0.5049864949635846,0.0471633897729119,0.0072195451467546,0.0254887345313112,0.3488704354452248,0.393624225892231,0.1721161671474512,1.0,0.4662590831752227,0.3611737284176821,0.1132560473987201,0.9692477272058904,0.0,0.409496329229298,0.0188933388408972,0.0561790697707233,0.8568325238499236,0.0,0.0248979905795023,0.0889733511585073,0.0029014175528941,0.0,0.0348578244144718,0.4878635274696382,0.0,CCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC,3,1.6093565680000002,CCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC
2685,0.5732443411574304,0.4998472771394976,0.0103010748431283,0.3109313550499123,0.2013510263114029,0.0,0.005913529954826,0.006678571760182,0.3524658694710767,0.189013714287269,0.0292568759261472,1.0,0.4370840302300963,0.361896499786778,0.0652144391419954,0.9728320463125172,0.0,0.7486374873466672,0.0093460965140712,0.0,0.4279836493852756,0.0,0.0055860703502872,,,0.0,0.017424639474967,0.5357766982143305,0.210294803644715,CCCCN,1,2.2936060780000003,CCCCN
7460,0.5756569619061433,0.938851185690356,0.0245966863952176,0.2533679184385138,0.5064513455559613,0.0362157852837298,0.0110489974760521,0.0491465321746823,0.3491382464564539,0.4340182970186721,0.0652030561689679,1.0,0.5571756917036425,0.3571997931055627,0.1684731417737555,0.9498012698669814,0.0114845687697843,0.4227256846960321,0.0223164095472423,0.1139846932512307,0.8565262472109135,0.0214787666855541,0.0323115444422605,0.1952586386446705,0.0299713482818298,0.0368909303442461,0.0348413010627172,0.4879403572211068,0.1035775491524988,CN1CCCN=C1COC(=O)C(O)(c1ccccc1)C1CCCCC1,2,2.400411926,CN1CCCN=C1COC(=O)C(O)(c1ccccc1)C1CCCCC1
8129,0.4415966580149211,0.7326007604542422,0.0135157069617371,0.2988924590723239,0.3726149874709692,0.0237243870493498,0.0660651432689203,0.0106615570069781,0.3468508420700091,0.3792087448564723,9.134120781371808e-05,1.0,0.6819447711684015,0.3570879395519136,0.3672410260734979,0.9491915019115256,0.0104071145654529,0.5542586578356405,0.0122627107990158,0.048677497658882,0.8558157312794303,0.0084593446035109,0.0226887508168654,0.1017606829483459,0.0426752498792811,0.0060459814369954,0.2040105724785868,0.4879715164794845,0.0,O=C(Cl)c1cccc(C(=O)Cl)c1,2,1.965124699,O=C(Cl)c1cccc(C(=O)Cl)c1
5896,0.5746472326334449,0.7280462992505217,0.0051307428888141,0.0951778112382001,0.4642234887603628,0.0,0.1390934172418523,0.0957874268402909,0.3488852587252069,0.3065627169939556,9.134120781371808e-05,1.0,0.6434430613723052,0.36379415575286,0.191203288998749,0.8341032487802617,0.0,0.4933546514259574,0.0458827966451751,0.2290537556423176,0.7131344073048786,0.0231113592555256,0.0536021438720341,0.056387903481787,0.0048356959214902,0.0217655331731838,0.175368595205083,0.5355147900230719,0.2686562442419831,CN1CCN(C(=S)SSC(=S)N2CCN(C)CC2)CC1,3,1.669755603,CN1CCN(C(=S)SSC(=S)N2CCN(C)CC2)CC1
3123,0.6036639409416822,0.7033803512482311,0.034937350303846,0.3017413083920476,0.204328640270571,0.0,0.0002415741206683,0.0064207495632954,0.3417757361965308,0.321861293200212,0.0093723549177489,1.0,0.5152304521268286,0.3668915748922577,0.0951211856640861,0.9982988919489942,0.0062430759223945,0.5977951201314187,0.0316984249564483,0.0,0.7171275285020318,0.0,0.0224975086218961,,,0.0,0.0192219065100861,0.5246293355053381,0.8469476503985714,N=NC(N)N,1,2.170772005,N=NC(N)N
6652,0.5911795670596558,0.7107599457464331,0.0129337476988855,0.3151172716726246,0.3708690543713454,0.0,0.0109343581479519,0.0188663926745417,0.3418145655469107,0.2860394548273891,0.0095658209163945,1.0,0.5924837651085177,0.3572502184641396,0.1819833419318994,0.9500655105201344,0.0,0.5599507360577876,0.0117347030405344,0.0594635723931046,0.8586002085429363,0.0063445084526332,0.0185935236132309,0.0573864152797742,,0.0069812980203296,0.0349000449601334,0.485876992155878,0.2030205679006804,CN(CCc1ccccc1)N=O,0,3.534153074,CN(CCc1ccccc1)N=O
5473,0.5769656292957694,0.9349875735325716,0.0174271066331479,0.2727937893760245,0.2419520091259402,0.0126340903972739,0.0066854468435073,0.0108867060429725,0.3253728647668773,0.3345575243251474,0.0287893285198262,1.0,0.6131277573541919,0.3610133155573818,0.146355983686129,0.9688460917993555,0.0055595223406923,0.5130386477711328,0.0158114976383326,0.0,0.7231250505195572,0.0,0.0110209771246838,,,0.0,0.0347353649351621,0.4883122551663944,0.1736649065776384,CC(C)(O)C#N,0,3.699511258,CC(C)(O)C#N
8052,0.5736095860162769,0.7573421221491143,0.0195292860112037,0.2978170003713561,0.5065855764138885,0.0244962839219488,0.0661086570953535,0.0111961671869409,0.3491228323134369,0.395474821820972,9.134120781371808e-05,1.0,0.655769827324834,0.3566156050043215,0.3238717787554995,0.9468324096905868,0.0058633814946676,0.5601398583719792,0.0177187909699897,0.1151380842502748,0.8556476733222307,0.0394695292500293,0.0362241112811419,0.3092513098817917,0.1469858713656102,0.0166264489517376,0.2040193750195825,0.4880122510953563,0.0507568091775514,O=C(Nc1ccc(Cl)cc1)c1cc(Cl)cc(-c2ccc(Cl)cc2)c1O,2,2.145320297,O=C(Nc1ccc(Cl)cc1)c1cc(Cl)cc(-c2ccc(Cl)cc2)c1O
5490,0.4426413996326503,0.7727773808607045,0.0208238484530572,0.2862577885186071,0.4461758735282649,0.0471633897729119,0.0661678868952063,0.0265055141974393,0.3488472034336198,0.4436721365680475,9.134120781371808e-05,1.0,0.7356892293078038,0.3570802082208735,0.3593467404820488,0.9486477465809264,0.0118500928581839,0.4092793323833185,0.0188933388408972,0.0,0.8568359750941349,0.0167837217366845,0.0473294018983631,,0.206053380450918,0.0034008645583099,0.2040281853761408,0.487858684526689,0.0,COC(=O)c1c(Cl)c(Cl)c(C(=O)OC)c(Cl)c1Cl,3,1.7709710790000002,COC(=O)c1c(Cl)c(Cl)c(C(=O)OC)c(Cl)c1Cl
2771,0.5743097065022826,0.9356525641668512,0.0140857895049387,0.1166981031082076,0.5350688522247672,0.0118621935246749,0.1356849898573598,0.0481907373045068,0.3491443809088045,0.3532648896581926,0.0501497223018475,1.0,0.6520075866024553,0.3574195450328754,0.2367086935620829,0.8491886947981869,0.0,0.4943276216550529,0.0309549038271582,0.1507010610761254,0.8556430671155097,0.0767801812478165,0.047250750372269,0.2624245407787702,0.0563864569649662,0.0738408077951214,0.2040017940890069,0.4880206399879484,0.1413981266455063,O=C1CSC2(CCN(CCCN3c4ccccc4Sc4ccc(Cl)cc43)CC2)N1,2,2.069591184,O=C1CSC2(CCN(CCCN3c4ccccc4Sc4ccc(Cl)cc43)CC2)N1
3945,0.9956564326853676,0.7615440359923163,0.0119479799679328,0.2980223950930901,0.4951055913940053,0.0108623524961243,0.0660274833562349,0.0154914743803912,0.3544995253583721,0.3609982384503489,0.0199652727488814,1.0,0.6299659252396688,0.3569938981866157,0.2851754272825885,0.9488270712808394,0.0,0.4812918933728373,0.0108403225516783,0.0706502983327036,0.9951931038394014,0.0520862916409157,0.0329872217277797,0.2867110791898888,0.1498251422498741,0.0251495781341812,0.2040017873827776,0.4132595986446374,0.1732639158040334,Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2,2,2.646629081,Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2
8829,0.4394276472428837,0.7395709601826661,0.008008867950672,0.3350195038550371,0.3209050782801613,0.0126340903972739,0.0112283371942114,0.0052246875684245,0.3543451502614699,0.3307364418644781,0.0205244918101572,1.0,0.4817984274499101,0.3569784684211564,0.1798932246084694,0.948701259420728,0.0,0.5928015572127878,0.0072663924857671,0.0,0.7121836324573538,0.0179449798006093,0.0058085527895573,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.0347353848164562,0.4883122434709133,0.0,Cc1ccc(O)cc1C,2,2.225419498,Cc1ccc(O)cc1C
12596,0.4404371961790339,0.937863605399349,0.0164373799956452,0.0199828566823846,0.4342462817987473,0.0336484466498584,0.1429334273493072,0.0238965264464397,0.3514514661849781,0.386037313157223,0.0277482026646801,0.89921171002459,0.6725262886002591,0.3574605674729218,0.2047888020991394,0.8266032727949498,0.017536532674369,0.2668071398588261,0.0299635423214381,0.0269568595487852,0.9948841778999064,0.0094099417609976,0.0387574577316158,0.0732014124079753,0.0048356959214902,0.0060459814369954,0.174834951285058,0.4882308552813789,0.0,CCOP(=S)(CC)Oc1ccc([S+](C)[O-])cc1,0,5.067980915,CCOP(=S)(CC)Oc1ccc([S+](C)[O-])cc1
10306,0.5788659403415204,0.9422085510195136,0.1703675844731684,0.0320193088887675,0.6924243711781333,0.1788983961661411,0.1360421920102639,0.1565665050536422,0.3449565383228437,0.473783195151919,0.0289861846259054,1.0,0.7639599858291807,0.3568432423894562,0.2425429015986491,0.8461018823684004,0.0858407566792314,0.510340662933447,0.1666133869722166,0.164288744619897,0.8560019442603292,0.0644126105377281,0.2029764812024155,0.0,0.2255921942172705,0.027430831078662,0.1745799315598596,0.4878236837961156,0.220033476413199,O=S(=O)(O)c1ccc(Nc2nc(Nc3ccc(/C=C/c4ccc(Nc5nc(Nc6ccc(S(=O)(=O)O)cc6)nc(N(CCO)CCO)n5)c(S(=O)(=O)O)c4)cc3S(=O)(=O)O)nc(N(CCO)CCO)n2)cc1,3,2.333297311,O=S(=O)(O)c1ccc(Nc2nc(Nc3ccc(C=Cc4ccc(Nc5nc(Nc6ccc(S(=O)(=O)O)cc6)nc(N(CCO)CCO)n5)c(S(=O)(=O)O)c4)cc3S(=O)(=O)O)nc(N(CCO)CCO)n2)cc1
4976,0.4401784544681824,0.7706682562918005,0.00730814149132,0.2857763796739848,0.4688187987689911,0.023439002723562,0.0662542662790617,6.257541731269304e-05,0.3542513519121105,0.4328115296051437,9.134120781371808e-05,1.0,0.6301908417243794,0.357415930366082,0.502881415552461,0.9502258611730916,0.0,0.4177849598098582,0.0066306280418814,0.0,0.8542443952110065,0.0462165902777887,0.0491026160227379,0.077814281280868,0.2482941361835174,0.0102025936749299,0.2040457755786468,0.4881858677469365,0.0,Clc1ccc2c(c1Cl)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1O2,0,5.688935685,Clc1ccc2c(c1Cl)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1O2
13309,0.5770045582205843,0.9379801958661964,0.032031512896138,0.2565614965176346,0.5492772794871595,0.0472699035019176,0.0111623026334922,0.0190579017313425,0.3253544461409096,0.4101325110120864,0.0601811500159323,1.0,0.5640470209513523,0.3572319479398627,0.1991459319608061,0.9499383809588589,0.0119837555257806,0.4115049784521023,0.029061978053555,0.0774155181470235,0.8566024310918516,0.1300514285169265,0.038439964629744,0.240623725164708,0.0925665601997814,0.1457604048811895,0.0348446600001348,0.4877171252487713,0.0729983548029702,CC(C)(C)CO/N=C/C1C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C,1,3.483,CC(C)(C)CON=CC1C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C
10692,0.5815819299405278,0.7627844237872263,0.0318771155406876,0.3101212473707521,0.4492216644814284,0.0359051807737709,0.0111595922731136,0.0285516779305323,0.3472302148250708,0.4565768657252568,0.0292568759261472,1.0,0.6646378942208916,0.3570445806447995,0.2315063497102941,0.9490520222153976,0.0166135706062925,0.5246053830305019,0.0289218943625293,0.0551706017672559,0.9952014026953006,0.0557094265610982,0.037375936549745,0.1325587973886319,0.0919079575818766,0.0210592688918027,0.0349611301880143,0.4852862026468634,0.1470959340634858,CCCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O,2,2.087372226,CCCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O
12325,0.5958630837403367,0.7707980117049072,0.0241176587026663,0.3156604090408081,0.4951995955987205,0.0111906166149052,0.0114435109333445,0.0151623148752094,0.3491302948024036,0.4738612405920456,0.0103079165089854,1.0,0.6083168848851165,0.3569688789710343,0.2768398781649335,0.9487502989983748,0.0,0.4447244313336353,0.0218817909161114,0.024338748829441,0.8572845371391941,0.050639991916022,0.0340137910298659,0.2203619572920321,0.1387323517525577,0.0266178489332071,0.0348579493528978,0.4869003297962438,0.1743652527750969,Cc1onc2c(=O)n(-c3ccccc3)nc(-c3ccccc3)c12,2,2.481902479,Cc1onc2c(=O)n(-c3ccccc3)nc(-c3ccccc3)c12
12545,0.4428607149603143,0.9378626732440892,0.0177200657178487,0.0307411072790798,0.4122897400302229,0.0448711045117825,0.1357304953313354,0.014436951364793,0.351360203946184,0.5700242929950656,9.134120781371808e-05,0.8365875424779919,0.7714057772282851,0.357457675694794,0.2707174345847553,0.8698215580070588,0.007764696462892,0.471043924491989,0.0196009410750525,0.0841800750047239,0.8551052715736974,0.0161929921688284,0.0438180915018742,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.2040105780736663,0.4881026193598301,0.0,COP(=O)(OC)Oc1ccc(Cl)cc1Cl,0,3.734056975,COP(=O)(OC)Oc1ccc(Cl)cc1Cl
7166,0.5747703385286222,0.7299010447074668,0.0131435697460361,0.3494558742807893,0.385658301451532,0.0118621935246749,0.0098799183535155,0.0301490183429307,0.3491287559173253,0.3577179645211955,9.134120781371808e-05,1.0,0.5900977026984663,0.3581975640329582,0.197448670529407,0.9547858734016028,0.0,0.4624264411733096,0.0119250731847488,0.1939262339320154,0.8556436958032856,0.0051802694592421,0.0191052075229568,0.0785568739208263,0.0145070877644708,0.0054076901935295,0.0348050489597834,0.488021098647823,0.191682129881943,CN(C)C=CC(=O)c1cccnc1,2,2.204660047,CN(C)C=CC(=O)c1cccnc1
5549,0.5769648094322835,0.5135494191397806,0.0094182386824758,0.1196110740404912,0.4054099697048289,0.0,0.1356452964658562,0.0058780490671669,0.3252527966654197,0.3188079866560677,0.1050527135947942,1.0,0.4741951941185892,0.3609931185327981,0.1230448597110883,0.8493714897612236,0.0,0.5289944251091303,0.0176325856216662,0.0251673370741379,0.7230137705701158,0.0,0.012073736327674,,,0.0,0.1745016965146879,0.5348788978570902,0.0711766263486593,CCCCCCCCCCCCSC#N,2,2.259912913,CCCCCCCCCCCCSC#N
2394,0.4423044479450804,0.7078820188378669,0.0104119242265286,0.3807440180559278,0.2677615743295912,0.0235816948864559,0.008681837567014,0.013284044807376,0.3490322524197808,0.4114170558431587,0.0103079165089854,1.0,0.5453926297511543,0.359263608705781,0.1524673386776728,0.9598111902989892,0.0,0.409217763551197,0.0094466694204486,0.0265811120099755,0.8565160082571639,0.0,0.0117564506149357,0.0182557251738753,,0.0,0.0348405798911509,0.4879505786120871,0.0,C/C=C/C(=O)OC,2,1.495357849,CC=CC(=O)OC
6941,0.5735996428567336,0.935201429675789,0.0127714325303351,0.2649366673075101,0.4229106720231755,0.0126340903972739,0.0660273324009288,0.0236103088956472,0.3527694481315101,0.3047340697410675,0.0573956441768839,1.0,0.5582532152757471,0.3572373894336421,0.16192675124128,0.9498784340786176,0.0,0.6054812479604615,0.0115874355704818,0.0748359726193505,0.7113023897237177,0.0125062767852494,0.01793915511245,0.0936713515518565,0.0088235038151023,0.0060459814369954,0.2040017845465671,0.4883121820217606,0.0763034270605163,CC(O)CNC(C)(C)Cc1ccc(Cl)cc1,1,3.207296781,CC(O)CNC(C)(C)Cc1ccc(Cl)cc1
9172,0.5815968846764885,0.7303634235715243,0.0384647360399057,0.112713417516709,0.399861463939626,0.024042987249096,0.1358732146520265,0.022790466012366,0.3472788933749271,0.4771956037932758,0.0103079165089854,1.0,0.8120072813116382,0.3621735161551428,0.2376282028155192,0.8451053824264046,0.01087320499169,0.5287768350330018,0.0450422944990211,0.0286317194552897,0.9952010766411716,0.0204226644705839,0.0503221646238225,0.0287285344103976,0.017271424783737,0.0172071648288032,0.1745125500191142,0.4852872039222019,0.3554310939316603,CCNC(=O)Nc1ncc([N+](=O)[O-])s1,2,2.00246142,CCNC(=O)Nc1ncc([N+](=O)[O-])s1
11286,0.6027262377513372,0.7427119776638256,0.0561293770660543,0.2899527054784495,0.604947895708831,0.0474487740986997,0.0660688510965217,0.0359131392748114,0.3468507106496911,0.4247200424566099,0.0383550131047673,1.0,0.6754237286278574,0.3566852840600489,0.271034072998991,0.9472227787842876,0.0352015825430689,0.5246486179261272,0.050925809522099,0.0497618667987381,0.8561804859852811,0.0400187073215065,0.075556739294768,0.4045886072545026,0.2222939689553894,0.0244345430711538,0.2040105970677758,0.4879708574881742,0.1733782537260078,CC(=O)C(N=Nc1ccc(-c2ccc(N=NC(C(C)=O)C(=O)Nc3ccccc3)c(Cl)c2)cc1Cl)C(=O)Nc1ccccc1,2,2.254434397,CC(=O)C(N=Nc1ccc(-c2ccc(N=NC(C(C)=O)C(=O)Nc3ccccc3)c(Cl)c2)cc1Cl)C(=O)Nc1ccccc1
11939,0.996523821616042,0.9361527921388206,0.0228230962608127,0.2754095261734322,0.5040986022428429,0.0796077550983911,0.0660274179044676,0.0244926824427805,0.3489803047745257,0.4700790050142817,0.0284285134501626,1.0,0.7646051086280709,0.3574502006424653,0.2651100703481059,0.9509633380270234,0.0236364622503778,0.3945338995980773,0.0207072430452039,0.0271096853185327,0.9966190866572148,0.0235627011205444,0.0549408528893615,0.1636112799687203,0.0731219213435424,0.0101017490821426,0.2040017886934314,0.4131881541875801,0.0510533383155631,COC(=O)C(C)Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1,1,2.980483322,COC(=O)C(C)Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1
2849,0.5763666756445585,0.9363984269787428,0.0209109443971575,0.2706671880580179,0.4110082302706365,0.0255173866864474,0.012430065540518,0.0219244971505244,0.3524188119440973,0.341884966460392,0.0287893285198262,1.0,0.5772964697071787,0.3558532548404839,0.2103291290125065,0.9432254262508578,0.0055595223406923,0.5226769245075968,0.0189723604101937,0.024338748829441,0.7288640145949149,0.0063445084526332,0.017438259555959,0.0678362621375203,0.0036267719411177,0.0069812980203296,0.0347650068465744,0.4876968340469614,0.0765356040835203,CC(=NO)C(C)(O)C#Cc1ccccc1,2,1.813161301,CC(=NO)C(C)(O)C#Cc1ccccc1
3419,0.5769660654298343,0.5247018533841181,0.0094182386824758,0.3007609240292944,0.448041941413395,0.0,0.0089506878889428,6.257541731269304e-05,0.3252522821116651,0.2921723919199105,0.1429506324291177,1.0,0.411409107439328,0.3591371946185127,0.1130129184550666,0.9592939904786618,0.0,0.5004050205165487,0.0085451051525655,0.0280895348853616,0.7230254301198288,0.0,0.0056720825553555,,,0.0,0.0177824288986774,0.5348787358694964,0.0561928536160992,CCCCCCCCC=CCCCCCCCC#N,3,1.420729523,CCCCCCCCC=CCCCCCCCC#N
4920,0.4422719594014106,0.7126593618450647,0.0104119242265286,0.3145036614456153,0.4519292591720321,0.0235816948864559,0.0109877541976068,0.0060968568336358,0.3491028773818054,0.4020197194332403,0.0591645062370716,1.0,0.4758431765765817,0.3572493912873886,0.1736646539891861,0.9500566951855056,0.0,0.4383952578449625,0.0094466694204486,0.0,0.8565484696738354,0.0063445084526332,0.0124633103123408,0.1412591324338649,0.0196476760806544,0.0069812980203296,0.034839324100878,0.4879542690200165,0.0,CC(C)=CCC/C(C)=C/OC(=O)Cc1ccccc1,3,1.7132569519999998,CC(C)=CCCC(C)=COC(=O)Cc1ccccc1
1526,0.5749466536639092,0.7399676798023911,0.0165561471921455,0.3251274016689349,0.3605433610111396,0.0243535917590549,0.0109082940068999,0.011374715724182,0.3548158288497043,0.4442406944496203,0.0097486974477096,1.0,0.6366369141716723,0.3572601628943148,0.2482041233431225,0.9500794657101926,0.0,0.4603122776396459,0.0150212819453673,0.024338748829441,0.8539754815870882,0.0248015434555316,0.0192784185939779,0.0879561953891754,0.0239506741958061,0.0095583792495399,0.0347782727448949,0.4882160528909183,0.1141486507388211,OC1=NCc2ccccc2O1,2,2.152431047,OC1=NCc2ccccc2O1
5751,0.5736089249641598,0.7299620251929066,0.0182782715414002,0.2921074935170896,0.3998454309102387,0.0237243870493498,0.0660244798572032,0.0178242583554424,0.3472719985618981,0.3499262387193484,0.0103079165089854,1.0,0.6754587963910964,0.3572206111457391,0.2431514571262269,0.9499232218567238,0.0,0.531660342277251,0.0165837538837305,0.079509350596697,0.8558162630361905,0.0094099417609976,0.0236680397974048,0.1185004327121559,0.0290743092878209,0.0060459814369954,0.2040017828996368,0.4879711808051898,0.0882113522446715,CC(=O)Nc1ccc(C(=O)CCl)cc1,2,1.993175709,CC(=O)Nc1ccc(C(=O)CCl)cc1
2108,0.5740446496701461,0.9379333974717526,0.0101387596745778,0.2527488542171344,0.4921547820660863,0.0226480012839626,0.0109775910627034,0.0315426080321279,0.3526668421642939,0.3531269249583101,0.0477382879369879,1.0,0.5094890052262296,0.3572502049844706,0.1689598023652671,0.9500654660254813,0.0,0.3697636166028644,0.0091988290440185,0.1406880634516315,0.8552205589985384,0.0344771087679592,0.0206949159339313,0.1479441887857764,0.0105601190229257,0.0211910137392569,0.0348091507464118,0.4880019501776182,0.0607057460827161,CCOC1(c2ccco2)CCN(CCc2ccccc2)CC1C,0,4.01903455,CCOC1(c2ccco2)CCN(CCc2ccccc2)CC1C
9543,0.5911797104138923,0.7084215769071852,0.0277004691304261,0.3329627334064275,0.2930087862351803,0.0244962839219488,0.0037271824973547,0.0300627862419767,0.3417949694340993,0.4268574397769824,9.134120781371808e-05,1.0,0.7315853096892977,0.3638089706894531,0.1707132935720522,0.981509458986394,0.0059250464290919,0.5693196706134391,0.0251324509258095,0.0308318529378149,0.8586122448391453,0.0,0.0296053087050196,0.0129087470659252,,0.0,0.0349029969184259,0.4858754909802536,0.301218624377838,CN(CC(=O)O)N=O,3,1.197159214,CN(CC(=O)O)N=O
965,0.4401093145886845,0.7399419135533839,0.011662938696332,0.3383604391547379,0.3729123903357624,0.0243535917590549,0.0111811593473752,0.0124118755421647,0.3523617413402712,0.3826397088660612,0.0103079165089854,1.0,0.5163339811206057,0.3570506360907152,0.1900615128184775,0.9490273310341316,0.0,0.3803885616616334,0.0105817065067078,0.0,0.8535891182561576,0.0144410045370474,0.0121350782983591,0.0991158672616313,0.0239506741958061,0.0052359735152472,0.0347612890005516,0.4881968747525662,0.0,CC=Cc1ccc(O)c(OC)c1,2,2.022259134,CC=Cc1ccc(O)c(OC)c1
568,0.5956584937815899,0.7521321162327967,0.0177081889981986,0.3147490492531374,0.4868645500130156,0.011719501361781,0.0107128530345013,0.0560369409162817,0.3545280421570043,0.4054458365843818,9.134120781371808e-05,1.0,0.6020062922790403,0.3574370555064701,0.2036784907435549,0.950984864443298,0.0,0.4373497520236615,0.0160665217937896,0.17189761307094,0.8539696233098035,0.047369219063211,0.0424616455960138,0.1595430154635462,0.0628104440521866,0.0225539724442107,0.034752781417137,0.4882399339333297,0.3038063721956872,CN1CCN(c2cc3c(nn2)Oc2ccccc2N3C)CC1,2,2.473285469,CN1CCN(c2cc3c(nn2)Oc2ccccc2N3C)CC1
7680,0.4422701153670019,0.7121154582404511,0.0104119242265286,0.3202399197651723,0.4216427517494245,0.0235816948864559,0.0109549688306149,0.0127756549743119,0.3491397754905903,0.3978323300817969,0.038731355634728,1.0,0.4883884173433666,0.3572493976363641,0.1759711088181602,0.9500567518216496,0.0,0.4110561853865667,0.0094466694204486,0.0,0.8565181444174409,0.0063445084526332,0.0124729843152818,0.0934381538070131,0.0072535438822354,0.0069812980203296,0.0348392883312024,0.4879543113034524,0.0,CC/C=C\CCOC(=O)Cc1ccccc1,2,1.640075774,CCC=CCCOC(=O)Cc1ccccc1
12941,0.5740454889092297,0.7643288110815347,0.0168966131554464,0.218572063741873,0.5445572892753203,0.0345101948086376,0.4200767905673812,0.0373888038325556,0.349113507945568,0.3951177636332712,0.0591645062370716,1.0,0.5889450052354274,0.356590313173981,0.2260896466650793,0.8652752125598954,0.0,0.3690950639427486,0.0153301844435265,0.1046234257128357,0.855910871058398,0.0609217837477282,0.0385076950459253,0.3389198841662851,0.1946229780591867,0.0236969736447772,0.9999650967049264,0.4879680497935367,0.0425357097696364,CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1,2,2.332653197,CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1
3811,0.4428635853023661,0.9378638502820036,0.0177200657178487,0.0307405294091948,0.4543544985569658,0.0448711045117825,0.1357305595098404,0.014436951364793,0.3513520445469514,0.5700782172813886,9.134120781371808e-05,0.828313630915767,0.7912971461555323,0.3571011955144322,0.3196011304752074,0.8698212453878492,0.007764696462892,0.4712360976530267,0.0196009410750525,0.1107611870146994,0.855106082969918,0.0174717961865183,0.0554053438819046,0.1038034652613759,0.0737783374074686,0.0045344860777466,0.2040281791213112,0.4881025225737929,0.0,COP(=O)(OC)OC(=CCl)c1cc(Cl)c(Cl)cc1Cl,2,1.961378374,COP(=O)(OC)OC(=CCl)c1cc(Cl)c(Cl)cc1Cl
992,0.4422700420495358,0.726057306187826,0.0104119242265286,0.2644664420336751,0.3605433610111396,0.0235816948864559,0.0077538546811284,0.0122672651412479,0.3491638991501898,0.390298527946014,0.0659451517615588,1.0,0.5029106667852993,0.3603017707805973,0.148342058893563,0.9649171104679032,0.0,0.412213600410068,0.0094466694204486,0.0280895348853616,0.8565465045245162,0.0248015434555316,0.0126077199309318,0.1089770905201943,0.0239506741958061,0.0255427290684755,0.0348392758840426,0.4879543939440754,0.0,O=C1CCC2CCCCC2O1,2,1.5970451140000002,O=C1CCC2CCCCC2O1
10605,0.5760725729331553,0.7359888563306415,0.0237217680476652,0.1184693609146669,0.3998120743291614,0.0355504021401366,0.1356451319980188,0.03061911245006,0.3490097536530697,0.4818646227349325,0.0295314241124171,1.0,0.7034897919970383,0.3609420182656266,0.1731002885716553,0.8493926988470036,0.006048062309157,0.516412761858714,0.0306100824338643,0.0308318529378149,0.8568556404238982,0.0213732616280705,0.0385299344065427,0.0185526636043133,0.0391923478606474,0.0227600246649823,0.1745016959399019,0.4876695460150314,0.1723003989341958,CNC(=O)O/N=C1\SCOC1C(C)C,0,4.135,CNC(=O)ON=C1SCOC1C(C)C
297,0.6024105896092664,0.7284403000909453,0.0227201646905124,0.3544273232717077,0.4461409123980528,0.0,0.0108969328009732,0.0071869615932461,0.3418143902860724,0.3371165668761092,9.134120781371808e-05,1.0,0.6245503706060991,0.3574273913688623,0.2435795698071272,0.9510180130308636,0.0,0.5320810413726109,0.0206138539178534,0.0308318529378149,0.8586015189198729,0.0157544502136308,0.0323319265181698,0.1178359527230707,0.011514283189158,0.0130272794573251,0.0349000692033745,0.485876917956206,0.2787649393887601,CN(N=O)c1ccc(N=Nc2ccccc2)cc1,2,2.301511072,CN(N=O)c1ccc(N=Nc2ccccc2)cc1
9815,0.5752530325621381,0.7626668568354679,0.0123636651556839,0.2770465398315025,0.4604189369971798,0.0235816948864559,0.0118049612781111,0.0179008575186956,0.3490441272067925,0.4203684043953113,0.0467216441581272,1.0,0.540537346963825,0.3565456671544648,0.19238834222432,0.9466365445551732,0.0,0.4097920402951682,0.0112174709505935,0.1056391863484007,0.8565217463509145,0.0545321973546903,0.0191498659036367,0.2202429839628569,0.0905094303018445,0.0401359926215192,0.0348406469241393,0.4879503288364867,0.0710756706984743,COC(=O)c1ccc2c(C3CCCC3)cn(C)c2c1,2,1.971004893,COC(=O)c1ccc2c(C3CCCC3)cn(C)c2c1
9768,0.5764505276649337,0.7734350225238705,0.0106613353391793,0.2980140286015415,0.4510290736047018,0.0,0.0660273742110354,0.0092962008399518,0.3490733385513794,0.4389685941305773,9.134120781371808e-05,1.0,0.6386057652686054,0.357346587390304,0.2762078339550756,0.9506329479959318,0.0,0.4814952379766318,0.0096729584597977,0.0528046536116364,0.8557083262833256,0.06332289105398,0.0264553008541069,0.1730679929247747,0.0624063800223332,0.0288839501210642,0.204001785366631,0.4880189285062186,0.1530319781933488,Cn1c(=O)n(-c2ccccc2)c2cc(Cl)ccc21,2,2.412809859,Cn1c(=O)n(-c2ccccc2)c2cc(Cl)ccc21
10331,0.5736073888797859,0.7270112799966777,0.0262871394920722,0.2842995079281488,0.3217719491474019,0.0363584774466237,0.0062638007926003,0.0233380551130694,0.3472997946247084,0.4213751443672793,0.0279555612722805,1.0,0.6815547856828108,0.3616249684472287,0.1907752971465989,0.9712339993081872,0.0119220905913562,0.550639799441552,0.0238501463694976,0.0280895348853616,0.8558241702054996,0.0179449798006093,0.0236803605571201,0.0456037057445697,0.0239506741958061,0.0142666919824121,0.03484305892583,0.4879123736052851,0.1375075692858663,O=C1CC[C@@H](C(=O)O)N1,2,1.809946704,O=C1CCC(C(=O)O)N1
7097,0.574240038495222,0.7291709412649029,0.0116946099487321,0.289001782617839,0.4117398082511888,0.0235816948864559,0.0110166723099943,0.0254241584491224,0.3490302953332719,0.4634811075412449,0.0292568759261472,1.0,0.5540019670585651,0.3571897764198607,0.1662687204837685,0.9497358747262444,0.0,0.4604597909206251,0.0106104416228156,0.0616637058756298,0.856626918856129,0.0094099417609976,0.019016926409048,0.0936921184458006,0.0349164124699611,0.0060459814369954,0.0348394295219044,0.4879539745392249,0.0825963992409086,CC(C)c1cccc(OC(=O)N(C)C)c1,1,3.1124227510000004,CC(C)c1cccc(OC(=O)N(C)C)c1
4897,0.4413997081644705,0.9375495129898854,0.0067578534808685,0.2506395622775719,0.4586581070645336,0.0118621935246749,0.0118916320859248,0.0059087712177403,0.347259117890691,0.3298588082221245,0.088330040955405,1.0,0.4317970950401121,0.3566404145477068,0.1517704579728548,0.9470614409340624,0.0,0.5256025080447058,0.0061313553995079,0.024338748829441,0.8556420752999181,0.0728551195765671,0.005682510340526,0.1036069010916893,0.1712485791850017,0.0474493230899681,0.0348050721690714,0.4880211187337828,0.0,CC(=O)c1cc2c(cc1C)C(C)(C)C(C)C2C(C)C,2,2.0659479380000003,CC(=O)c1cc2c(cc1C)C(C)(C)C(C)C2C(C)C
5416,0.441578725770666,0.9680946046449054,0.0474079059363803,0.2292235341782243,0.4894822959053455,0.0858375578373326,0.0100409543546171,0.0764288761161483,0.3490710324550154,0.3800128175188538,0.0738239900311256,1.0,0.5732411646090136,0.3582426607473939,0.183814928622453,0.9547874098885716,0.0589010123438288,0.5069327311493126,0.0430128769239057,0.0236892679203112,0.8556748304729344,0.2394561181880433,0.0427418686461788,0.0929861378116683,0.1184214156319731,0.1423967798090998,0.034822443292426,0.487992861494843,0.0,CC1=CC2OC3C(O)C(O)C(C)(C34CO4)C2(CO)C(O)C1=O,0,4.204562404,CC1=CC2OC3C(O)C(O)C(C)(C34CO4)C2(CO)C(O)C1=O
8982,0.4413927667565867,0.93497665216796,0.0067578534808685,0.2426326081039437,0.2419520091259402,0.0118621935246749,0.0665449255371618,0.0102509788926721,0.3417984844211553,0.3985229040028035,0.0056875572180734,1.0,0.7179401516282651,0.3639137971099711,0.4653184776569569,0.9806327396284544,0.0037644165305748,0.5442697491143699,0.0061313553995079,0.0,0.854611387067438,0.0,0.0219915663907375,,,0.0,0.2040281721277556,0.4880212997891016,0.0,O=CC(Cl)(Cl)Cl,1,2.487220888,O=CC(Cl)(Cl)Cl
4565,0.4410067138823301,0.9364603184997096,0.0269799481383241,0.2376928914707855,0.5016123315417056,0.0604266848798909,0.0666645058572662,0.0502994278392512,0.3524195837051024,0.4001675640823698,0.0490702418088244,1.0,0.7150891670455636,0.3572169724713272,0.2702977297849809,0.949862222787576,0.0260743219801944,0.3833237869933427,0.0244787270343564,0.0,0.8538445443900893,0.0125062767852494,0.0649865489208609,0.1147288133976194,0.0394378230296674,0.0060459814369954,0.2040545666182973,0.4881204080071251,0.0,Cc1ccccc1OCC(COC(O)C(Cl)(Cl)Cl)OC(O)C(Cl)(Cl)Cl,2,2.734031155,Cc1ccccc1OCC(COC(O)C(Cl)(Cl)Cl)OC(O)C(Cl)(Cl)Cl
11606,0.5755138140050329,0.7478857674727162,0.0096557730754765,0.2792084675780132,0.4185655262318952,0.0,0.0112894377435279,0.0191937088451067,0.6254561962743536,0.3039394110170361,0.0372471644495463,1.0,0.4962090272786476,0.3569710897115449,0.1865441829740707,0.94870470186499,0.0,0.5260990672050692,0.0087606185233742,0.0545211208581261,0.7164513482449936,0.0307327410983342,0.0134156679771554,0.1830060207461598,0.0575264994862477,0.0241779541983178,0.0176401300129096,0.5353044263579524,0.1683500258145697,c1ccc2c(c1)CCCC2C1=NCCN1,2,2.406778768,c1ccc2c(c1)CCCC2C1=NCCN1
6642,0.9965230770702428,0.9361506810106937,0.0251786456580692,0.2754003508237505,0.4353179456996665,0.0806650362967778,0.011118741722765,0.0172932504010708,0.3468395941825897,0.4671656087960321,0.0194215811479027,1.0,0.7211313816071981,0.3570830920067974,0.2718982409318199,0.9491830617530228,0.0347318839933935,0.4449070403516437,0.0228444173057236,0.0302896683678868,0.9966177467822532,0.0106740152413517,0.0404730125591732,0.0938997315900081,0.0624063800223332,0.0052359735152472,0.0608763257479485,0.4131883533245328,0.0,CC(=O)Oc1cc(C(F)(F)F)ccc1C(=O)O,1,2.790498727,CC(=O)Oc1cc(C(F)(F)F)ccc1C(=O)O
8582,0.6024097842324092,0.9424274625934288,0.0759397454423088,0.0311874634891733,0.5895628983778847,0.0774133151367856,0.1359564581243125,0.0458857177081829,0.3454139163020954,0.4596498234007699,0.0145387629168595,1.0,0.7648789720231708,0.3559383302865235,0.2732987193043996,0.8461569445662472,0.036421531817746,0.5246837076796904,0.0749196314721358,0.0822516686491502,0.8558606174391467,0.044840558227025,0.0938139210573148,0.3412766428754384,0.1827816519371174,0.0212862436910701,0.2040017980732766,0.4878546758512732,0.1571413545605947,CN(c1ccccc1)S(=O)(=O)c1cc(O)c2c(N=Nc3ccc(NC(=O)CCl)cc3S(=O)(=O)O)c(N)ccc2c1,2,2.341593802,CN(c1ccccc1)S(=O)(=O)c1cc(O)c2c(N=Nc3ccc(NC(=O)CCl)cc3S(=O)(=O)O)c(N)ccc2c1
228,0.4399140244765787,0.7297047051018887,0.00365407074566,0.2270812725781563,0.5007773096682612,0.011719501361781,0.2091794760734724,0.0121294814454369,0.3524270743933924,0.3067310318393327,0.1432251806153876,1.0,0.4495196566034478,0.3570220939571922,0.1355447139901976,0.9489389740777232,0.0,0.5004654833105621,0.0033153140209407,0.0522213511292172,0.8533592782845315,0.0084593446035109,0.0125116242710135,0.1511844844671985,0.0349164124699611,0.0060459814369954,0.5908965437535859,0.4882403290662565,0.0,CCCCCCCCCCCCOC(CBr)c1ccc(C(C)C)cc1,1,3.216396057,CCCCCCCCCCCCOC(CBr)c1ccc(C(C)C)cc1
3117,0.5736088173675447,0.7126842062588855,0.0182782715414002,0.2919840981991016,0.3985407703304499,0.0237243870493498,0.0660244776330986,0.0178242583554424,0.3488826561380918,0.3674897109428749,0.0095658209163945,1.0,0.6754587963910964,0.3574515326464305,0.2431514571262269,0.9510931318464216,0.0,0.5269614712711703,0.0165837538837305,0.024880933399369,0.855817272154719,0.0063445084526332,0.0238895917223656,0.0968288929861063,0.017271424783737,0.0069812980203296,0.2040017828992687,0.4879713057722074,0.0897805593379614,O=C(CCl)CC(=O)Nc1ccccc1,2,2.0643513,O=C(CCl)CC(=O)Nc1ccccc1
7565,0.4418228848638434,0.935422009443324,0.0306340188839842,0.0286569429646526,0.3957274904688825,0.0700371019468929,0.1356147024543217,0.0380914219981997,0.352425335849111,,0.0195893969975152,1.0,0.615094798286237,0.3592486636261434,0.1309080341757793,0.8714700094521816,0.0143530309628417,,0.0277940410552971,0.0,0.8541861715035965,0.0,0.0436791688995798,0.0258174941318504,0.0072535438822354,0.0,0.165063597349717,0.4880914847353572,0.0,COC(O)C=C(C)O[PH](O)(OC)OC,0,4.881158224,COC(O)C=C(C)O[PH](O)(OC)OC
102,0.5742739936396923,0.7355203732967812,0.0129772956709356,0.2588664510842107,0.4850666552725217,0.0235816948864559,0.0660274400236242,0.0623781239225903,0.349128494561191,0.4191985898847372,0.0193148488112453,1.0,0.6027490834498738,0.3572649859795144,0.184457941988341,0.94997862917456,0.0,0.4172784045986699,0.0117742138251827,0.1882784813006532,0.8565542538963196,0.0406142753215642,0.033021737178194,0.2168943022717118,0.0767950704575434,0.0247787697705657,0.2040017869426121,0.4879540850482688,0.1232907814941755,CCN1CC2CN(C)CC(C1)C2OC(=O)c1ccc(Cl)cc1,1,2.925783184,CCN1CC2CN(C)CC(C1)C2OC(=O)c1ccc(Cl)cc1
12581,0.4428610843972851,0.9379696441265972,0.0177200657178487,0.0307406614423103,0.3832072773265654,0.0448711045117825,0.2092863992189162,0.0227826732452027,0.3513464293709955,0.5260479494350346,0.0122735742534952,0.8348729441660196,0.9116057948782718,0.3640578841409755,0.3103642352567664,0.8698220622335965,0.0159593407318772,0.5526496311170829,0.0196009410750525,0.0622072743309023,0.8550465784847662,0.0,0.0541672461624015,,,0.0,0.5909067983795268,0.488102687169188,0.0,COP(=O)(OC)OC(Cl)C(Cl)(Br)Br,0,3.890482612,COP(=O)(OC)OC(Cl)C(Cl)(Br)Br
9300,0.609029960088187,0.938005766811992,0.0646608206813278,0.1172015316246912,0.5396941871309491,0.0599401723330797,0.1357235868139692,0.0902511378862079,0.3252419812317859,0.4447651355528325,0.0240774399697925,1.0,0.803902500216611,0.3587595325711331,0.2584482599936163,0.8492846300585731,0.0286683763719989,0.5052663339252876,0.0859287728309476,0.112270164251542,0.8560598073541235,0.135482743853075,0.0966334207167941,0.0990542891149846,0.0951749303389007,0.0988742682305698,0.1745194819481311,0.4878989849310431,0.2937704753794444,COC1(NC(=O)CSCC#N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC21,2,2.167831558,COC1(NC(=O)CSCC#N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC21
1642,0.5759137214758747,0.7403873501755495,0.0113541439854312,0.2174499656145921,0.3012185022188507,0.0,0.4201127884886451,0.0101390340728975,0.3543473061418573,0.3517079971441656,9.134120781371808e-05,1.0,0.7369138499073417,0.3621038678871583,0.6256741275762627,0.864823632569801,0.0,0.5812637552675082,0.0103015391246565,0.0,0.7167540780661887,0.0253780338105329,0.0302981687838826,,0.0274166778706938,0.0462746153000659,0.9999738140849884,0.5352414378887463,0.3051793464927621,Ic1nc(I)c(I)[nH]1,1,3.205063119,Ic1nc(I)c(I)[nH]1
139,0.5749789367110536,0.7531627790051263,0.0129337476988855,0.2980233423361307,0.4685954055554711,0.0118621935246749,0.0660274253900654,0.0255482944785984,0.3491208750129513,0.3764511372352701,9.134120781371808e-05,1.0,0.6182882037550533,0.3569987122559052,0.2685743036364116,0.9488509885458688,0.0,0.5116776457907984,0.0117347030405344,0.1014821512705185,0.855651776258213,0.0208887368729383,0.0256956545957132,0.2297816313586598,0.0936448175713002,0.0122172715355769,0.2040017861198247,0.4880207364928643,0.1310679499538198,CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21,1,2.939909879,CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
5138,0.4423028516797904,0.74037842671293,0.0140659949721886,0.3381366663020534,0.4129697802452244,0.0353011962482369,0.0111833553099892,0.013284044807376,0.3473106505325792,0.4008953090983329,0.0205244918101572,1.0,0.5348602682304017,0.3570524312812378,0.1967234947491724,0.9490412995572108,0.0,0.380279488926164,0.0127619834413893,0.0302896683678868,0.8566320948535318,0.0126890169052664,0.0185475460703216,0.106798569801414,0.0366313342828796,0.0052359735152472,0.0348415716404639,0.4879382118814773,0.0,C/C=C/c1ccc(OC(C)=O)c(OC)c1,2,1.777,CC=Cc1ccc(OC(C)=O)c(OC)c1
9114,0.4424316444815579,0.7378806285424524,0.0171697777073972,0.3457783070921772,0.3722492970470132,0.0354438884111308,0.0109444755511211,0.0191302406078036,0.3484994162302836,0.4745567480512284,9.134120781371808e-05,1.0,0.5680473176652231,0.3572397215742464,0.2426028256210811,0.9499779452134022,0.0116654120436944,0.4132379330970416,0.0155780248199565,0.024338748829441,0.8566739394098213,0.0051802694592421,0.0176825070444406,0.0759714242132235,0.0345428495674741,0.0069812980203296,0.0348467048787388,0.487903324956798,0.0,COC(=O)C(=O)c1ccccc1,3,1.371723131,COC(=O)C(=O)c1ccccc1
4020,0.4427944599849169,0.7098783153264563,0.0208238484530572,0.2993014987212252,0.3519567461224817,0.0471633897729119,0.0082151831454728,0.0184896321734665,0.3418044709802346,0.4254827739735558,0.0298059722986869,1.0,0.5820728084764532,0.3596915226204469,0.1771950154774189,0.9619572317606871,0.018093482769362,0.4454938034578457,0.0188933388408972,0.0605793367357737,0.8569922416600255,0.0,0.0241528989232445,0.0186176349090376,0.017271424783737,0.0,0.0348650398376483,0.4878825538686342,0.0,C=CC(OC(C)=O)OC(C)=O,0,3.65500939,C=CC(OC(C)=O)OC(C)=O
9836,0.5736025961143512,0.760196860254371,0.0195292860112037,0.2960505709422314,0.4764231923490863,0.0244962839219488,0.0660275045791015,0.0112589689847476,0.3473574404082712,0.4274100747944308,9.134120781371808e-05,1.0,0.613556487460376,0.3559549858187714,0.2888376542630848,0.9436737401330234,0.0059250464290919,0.572486561878452,0.0177187909699897,0.0939805791586773,0.8556595908284159,0.0331138301669977,0.0242442371966771,0.2694564623896301,0.1143105916217704,0.0166264489517376,0.2040017865482755,0.4879528154993916,0.0621036674720265,O=C(O)c1ccccc1Nc1ccc(Cl)c2ccccc12,3,1.473838643,O=C(O)c1ccccc1Nc1ccc(Cl)c2ccccc12
6658,0.996524374146549,0.9412549037830688,0.048761851976484,0.0315730147104619,0.5238505627541831,0.0769952749454044,0.1359127803195829,0.0432141676298728,0.3467604808916495,0.4458851495007057,0.0455942514195874,1.0,0.8258360416926043,0.3572444884576835,0.2387165287288311,0.8463979385865347,0.0396714931396751,0.4090730082970757,0.0472513065498104,0.0280895348853616,0.9966185001182668,0.0232842776592932,0.081340972409518,0.0992013990554614,0.0593759078265881,0.0084794420240837,0.1745499629062799,0.4131879206277136,0.2247887619930157,COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2CCC(F)(F)F)n1,2,2.628735978,COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2CCC(F)(F)F)n1
1226,0.9965225713068856,0.9349757913201934,0.0129337476988855,0.2727038801562714,0.3350821780181238,0.032587057488373,0.0039445922540436,0.0246015306169286,0.3418234650106365,0.4671850406157048,0.0194215811479027,1.0,0.804133144613544,0.3636847808046959,0.171025793363619,0.9817495454131188,0.0126267358447962,0.5719536258653335,0.0117347030405344,0.0286317194552897,0.996614748307904,0.0,0.0354597774781613,,,0.0,0.0608762843062683,0.4131886771809751,0.2463166743407303,CCN(CC(F)(F)F)N=O,2,2.211151145,CCN(CC(F)(F)F)N=O
775,0.4426372415388693,0.7500756305601644,0.0208238484530572,0.3312744430953247,0.4008810428042165,0.0471633897729119,0.0111392211577233,0.0265055141974393,0.3488457987231956,0.4361917798761472,9.134120781371808e-05,1.0,0.5780381147956104,0.3570628320927123,0.2261227081514406,0.9490914549681284,0.0118500928581839,0.4090181440117783,0.0188933388408972,0.0,0.8568353588241302,0.0084593446035109,0.0239202273067076,0.0887033161588275,0.0575264994862477,0.0060459814369954,0.0348591981829164,0.4878586810667976,0.0,COC(=O)c1ccccc1C(=O)OC,2,1.6509283680000002,COC(=O)c1ccccc1C(=O)OC
11010,0.4423028516797904,0.74037842671293,0.0140659949721886,0.3381366663020534,0.4129697802452244,0.0353011962482369,0.0111833553099892,0.013284044807376,0.3473106505325792,0.4008953090983329,0.0205244918101572,1.0,0.5348602682304017,0.3570524312812378,0.1967234947491724,0.9490412995572108,0.0,0.380279488926164,0.0127619834413893,0.0302896683678868,0.8566320948535318,0.0126890169052664,0.0185475460703216,0.106798569801414,0.0366313342828796,0.0052359735152472,0.0348415716404639,0.4879382118814773,0.0,CC=Cc1ccc(OC(C)=O)c(OC)c1,2,1.776555911,CC=Cc1ccc(OC(C)=O)c(OC)c1
12328,0.5752737011249633,0.9378622719362628,0.0294146756665808,0.0307412395511399,0.4195327243331964,0.0687020052901381,0.1357304643301941,0.0398383361867193,0.3490703400552228,0.5696356952260787,0.0103079165089854,0.8347856058849035,0.6879145278201031,0.3592252120986089,0.1594243776787841,0.8698213791388335,0.0136280779575596,0.4638547518939166,0.0302113826978681,0.1196202392786927,0.8559207030949669,0.0,0.0505015787639464,0.0258174941318504,0.0072535438822354,0.0,0.1650821895664342,0.4876925029982772,0.0795100988166533,CON(C)C(=O)C=C(C)OP(=O)(OC)OC,0,5.102418268,CON(C)C(=O)C=C(C)OP(=O)(OC)OC
9582,0.4402917301103815,0.5129937598890505,0.0109622122369801,0.3036423545735444,0.4054099697048289,0.035158504085343,0.0065349522472448,0.0401353642613694,0.3524254231373009,0.29198198200431,0.0584224106444807,1.0,0.4721221221580326,0.3613932176991545,0.0975397970028593,0.9703155927004308,0.0,0.4934628868405002,0.0099459420628221,0.0578070073658518,0.8535647927266855,0.0,0.0196409411115546,,,0.0,0.0347725117261111,0.4881885712943087,0.0,CCCCCCOCCOCCOCC,2,1.647162236,CCCCCCOCCOCCOCC
10899,0.5911445337146588,0.7254514406109379,0.0165878184445456,0.295889322020258,0.3162189437773119,0.011719501361781,0.004032317540399,0.0252248865980493,0.3418324538792154,0.2978414677043101,0.0297143006437321,1.0,0.6236681906806215,0.3636039718300698,0.1135101992221606,0.9813256219356412,0.0,0.5117870833483151,0.0150500170614751,0.0597353566207408,0.8586067543222577,0.0,0.0248431998264447,0.0064543735329626,,0.0,0.0349007635899477,0.485876411134475,0.2731469085624,CCN(N=O)C(C)OC,2,2.1211098880000003,CCN(N=O)C(C)OC
10516,0.5749661164671209,0.9389191846065758,0.0330133217205407,0.256900761547905,0.6077687374767204,0.0363584774466237,0.0122625342939898,0.0388133472494426,0.3489249390289378,0.3822374889771105,0.0375217126358162,1.0,0.5441095584639293,0.356799976943125,0.239703258090659,0.9478892301802392,0.0231816071872899,0.522831097698117,0.0299527666528977,0.1590108714254783,0.8558492681559567,0.14931825859445,0.0389866857560261,0.7343086843838706,0.4126901670679685,0.1072135647278313,0.0348173594213011,0.4879716182367953,0.0915970309573942,CCCCN1C(=O)C2C3C=C(C(O)(c4ccccc4)c4ccccn4)C(/C3=C(\c3ccccc3)c3ccccn3)C2C1=O,0,4.8,CCCCN1C(=O)C2C3C=C(C(O)(c4ccccc4)c4ccccn4)C(C3=C(c3ccccc3)c3ccccn3)C2C1=O
7457,0.5891236536285704,0.7275585206535893,0.0276925513173261,0.331033385072036,0.4253642965746678,0.0118621935246749,0.0096652570780144,0.034933102944003,0.3491609524648892,0.4258570208228592,0.0103079165089854,1.0,0.6566773582712002,0.358336990875132,0.2250500701113842,0.9556179512726374,0.0,0.5368066688853799,0.0251252671467825,0.0785581194665064,0.8556566504312848,0.0225375006214616,0.0398520351746607,0.0726730077223788,0.0111169181904751,0.0092553292192542,0.0348052341483204,0.4880202772668381,0.3996190212180125,CC1=NNC(=O)N(N=Cc2cccnc2)C1,3,1.5815826169999998,CC1=NNC(=O)N(N=Cc2cccnc2)C1
8477,0.5886971145266149,0.7305332327853414,0.0399770383420099,0.3200180160977855,0.4258860456513629,0.0349714871712776,0.0089307410480259,0.0357139145228998,0.3472997790145523,0.5108305659623342,9.134120781371808e-05,1.0,0.7475267506214778,0.3591259001587072,0.2460275617112469,0.9592989143338714,0.0048868076169572,0.4417174118657421,0.0362709003071065,0.0286317194552897,0.9952014196685826,0.0338795384133199,0.051247106435492,0.0707388206205119,0.011975337097903,0.0183862107680178,0.0349619879371514,0.4852845405937177,0.3211238574474876,O=C1NCCN1N=Cc1ccc([N+](=O)[O-])o1,2,2.125021402,O=C1NCCN1N=Cc1ccc([N+](=O)[O-])o1
3087,0.4394218433104755,0.7268708305809353,0.008008867950672,0.2774318857007209,0.3569589889387622,0.0126340903972739,0.0099637355514337,0.0119034857091006,0.3473555399115432,0.2720187477671809,0.038731355634728,1.0,0.4497614344806672,0.3582410217225068,0.137121464666508,0.9549033586194048,0.0,0.6157301169122457,0.0072663924857671,0.0,0.7110164502193435,0.0094099417609976,0.005750590097543,0.1038034652613759,0.0190096627068851,0.0128254634190825,0.0347353070167163,0.4883122717139052,0.0,C=C(C)C1CC=C(CO)CC1,2,1.860300922,C=C(C)C1CC=C(CO)CC1
10315,0.4394237405959733,0.7339989583111032,0.008008867950672,0.2590902615026732,0.3574748821040365,0.0126340903972739,0.0082179865722242,0.0113950958760366,0.3528889402478951,0.254960723499034,0.0681714385393314,1.0,0.4264165177321695,0.3599015023301938,0.1010859028750363,0.962997958496799,0.0,0.6821842280464696,0.0072663924857671,0.0,0.711302715641006,0.0154168328399009,0.0058443539862413,0.0881771096099518,0.0456588129002588,0.0148095695149779,0.0347353351549529,0.4883122727210911,0.0,CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O,2,1.675358893,CC1CCC(C(C)C)C(O)C1
2369,0.5732459544953021,0.7356643035888608,0.0263188107444723,0.2730251293713221,0.3724314159288165,0.0252681807945478,0.010959459803751,0.0164944062293416,0.352824004764682,0.3396706593605429,0.0282301094585504,1.0,0.5839218488785554,0.3572295985219584,0.1673346376696563,0.949916176817188,0.0060587090966886,0.6203597753384085,0.0238788814856054,0.0264315859727644,0.7122159985402956,0.0115556796277628,0.0172554390739179,0.0936921184458006,0.0456588129002588,0.0060459814369954,0.0347446048217562,0.4882607838969501,0.0880863899445569,C[C@H](N)[C@H](O)c1cccc(O)c1,1,2.843045811,CC(N)C(O)c1cccc(O)c1
4701,0.5742825791290669,0.7554713806511191,0.0209861636216077,0.2743157814299932,0.5385304925003529,0.0362157852837298,0.0112534306851647,0.0559709942853017,0.349119441581362,0.3563731391055506,0.0564706720529779,1.0,0.5424690206241519,0.3572070112370676,0.1807023022820554,0.9498623624454436,0.0060587090966886,0.3835357204087291,0.0190406063109498,0.1118918561079073,0.855666673343583,0.044659209222798,0.033033876173068,0.3002335475157758,0.0631440833157826,0.0323505142534753,0.0348086382326298,0.4880048834760178,0.0908051472959584,CN1C(=O)CCc2c(OCC(O)CN3CCC(Cc4ccccc4)CC3)cccc21,2,2.611236711,CN1C(=O)CCc2c(OCC(O)CN3CCC(Cc4ccccc4)CC3)cccc21
2439,0.4423215440696491,0.7572011407907755,0.0344385280785446,0.259332776004501,0.5337391535742905,0.0614839660782777,0.0119350026606357,0.0400944182098075,0.3472754921369089,0.3943387968274105,0.1036500713758312,1.0,0.5166300086479271,0.3562949710972818,0.1836453256311707,0.9453924104601256,0.0180424646224692,0.3831738256947863,0.03124584687775,0.1603861562911989,0.8556708857519092,0.0802270968843855,0.0300513306770156,0.3654189891243039,0.1914417946622638,0.0557769304777988,0.034844595790409,0.4879239452950735,0.0,CC#CCC(C)C(O)/C=C/C1C(O)CC2Oc3c(CCCC(=O)O)cccc3C21,0,4.52124599,CC#CCC(C)C(O)C=CC1C(O)CC2Oc3c(CCCC(=O)O)cccc3C21
8785,0.4395833568872644,0.7042267289127924,0.016017735901344,0.2810339206463819,0.2393144360165433,0.0252681807945478,0.0063637044629466,0.0237443960008886,0.3524658694710767,0.2655661301766591,0.0103079165089854,1.0,0.5061179535012578,0.3614801870215482,0.089630327803794,0.9706566545305244,0.0,0.6942763468523365,0.0145327849715342,0.0836964087686883,0.7111682486380805,0.0,0.0111761151630052,0.0258174941318504,,0.0,0.0347445082190159,0.4882608856720064,0.0,CC(CO)CO,3,1.079769558,CC(CO)CO
7548,0.5776839539580518,0.7135185239787236,0.0331716779825412,0.2163106901365282,0.4531774248637086,0.0069860940968593,0.0660273061169673,0.018219031047406,0.3142191076729793,0.3285744648490996,0.0294397524574623,1.0,0.623511464451058,7.546810398828542e-13,0.1909335637508507,0.9509306013520092,0.0,0.533047624812933,0.0300964422334368,0.0732853200459551,0.6069869761237996,0.0125062767852494,0.0384053607364935,0.0834178582327289,0.0376271162851974,0.0060459814369954,0.204001785511569,1.137645533333398e-12,0.3225572541410407,[H]/N=C(/N/C(=N/[H])NC(C)C)Nc1ccc(Cl)cc1,1,3.640955807,[H]N=C(NC(=N[H])NC(C)C)Nc1ccc(Cl)cc1
2968,0.5737647528601324,0.5155454757419788,0.0241414121419663,0.3200384069922124,0.4376802297928575,0.0468780054471241,0.0040082528545016,0.0799569459141991,0.6429846483398786,0.2919392487856258,9.134120781371808e-05,1.0,0.5755260367951167,0.3639009287027134,0.1126143759605739,0.9824783405517088,0.0,0.4950333833146274,0.0219033422531922,0.1145268778211588,0.8537198040395206,0.0,0.0398714332154719,,,0.0,0.0347820020337491,0.4881890765267934,0.1389825360772726,C1COCCOCCNCCOCCOCCN1,2,1.887402151,C1COCCOCCNCCOCCOCCN1
9078,0.4394277450840524,0.7514014919336917,0.008008867950672,0.3284416555515678,0.3211559023684959,0.0126340903972739,0.0112016999602089,0.0052246875684245,0.3542930050792212,0.3286142313230924,0.0205244918101572,1.0,0.4817984274499101,0.3570042655017967,0.1798932246084694,0.9488139301995618,0.0,0.603709384420866,0.0072663924857671,0.0,0.7122289228430111,0.0179449798006093,0.0057892801062305,0.0591963696329168,0.0345428495674741,0.0052359735152472,0.0347353858830398,0.4883122415940923,0.0,Cc1cccc(C)c1O,2,2.140993206,Cc1cccc(C)c1O
7670,0.5752633794343625,0.7271897024877696,0.0209426156495575,0.1187875984454573,0.3723156142537168,0.0244962839219488,0.1360068197954989,0.0395440620892265,0.3472715998957993,0.4077134973489644,0.0095658209163945,1.0,0.7974620632066797,0.3624694230763011,0.2511445948091118,0.8434854352175304,0.0059250464290919,0.5022390922073482,0.039614949444155,0.0308318529378149,0.8556542115404943,0.0161929921688284,0.03740000875109,0.0406282829902864,0.017271424783737,0.009424752327445,0.1745255394987205,0.4879528782868761,0.2138083063685282,CN1CN=C(CC(=O)O)SC1=S,2,2.310217345,CN1CN=C(CC(=O)O)SC1=S
9794,0.5749215116234334,0.9400920272394196,0.0206615332845068,0.0289127321669701,0.4403119168216959,0.0231566071721986,0.1357414731086179,0.0419405481236464,0.3491489384576859,0.405321075192446,9.134120781371808e-05,0.8721348261193373,0.6972615826632667,0.3572658237132924,0.212733479871674,0.8701697480648748,0.0075377655132853,0.5500324795555668,0.022269714983567,0.1388656266505998,0.8556612151666407,0.1055763205487727,0.0392074094145931,0.0789178560995849,0.0145070877644708,0.2019256881205403,0.1650801444294395,0.4880061694746278,0.2220873000504294,O=C(NP(=O)(N1CC1)N1CC1)c1ccccc1,1,3.701094579,O=C(NP(=O)(N1CC1)N1CC1)c1ccccc1
8203,0.5749158425859398,0.7324058117187725,0.0260654407252716,0.3213258512232473,0.4029552775040158,0.0118621935246749,0.0105110686629469,0.016846141287588,0.3485112658980577,0.3811652711587689,0.0095658209163945,1.0,0.6360034061251406,0.357637308477176,0.2476234570031438,0.952086579734158,0.0,0.5366798954075931,0.0236490005567428,0.1094322021023306,0.85564684066968,0.020597102299143,0.0249885338881856,0.1257764231700813,0.0426752498792811,0.0109612787616462,0.034805138204287,0.4880207359778458,0.2574790066273024,N=C1CC(c2ccncc2)=CNC1=O,1,3.2637103130000003,N=C1CC(c2ccncc2)=CNC1=O
10771,0.5740461327926767,0.9401993577222688,0.0049367564678635,0.2623333701705282,0.5099642876463275,0.011719501361781,0.0118603885043705,0.0316054098299347,0.6192087424040834,0.3239528206276211,0.0082645062625279,1.0,0.4870575395277506,0.3567612254301548,0.217330752936741,0.9476944461639007,0.0,0.4962292296090925,0.0044790862233077,0.0572634389105794,0.8532402910333095,0.0179449798006093,0.0141808903512095,0.2486509176891104,0.0217606316467063,0.0308784553068888,0.0347525835426371,0.4882402767204594,0.0564898759261948,c1ccc(C(c2ccccc2)(c2ccccc2)N2CCOCC2)cc1,1,3.3534274280000003,c1ccc(C(c2ccccc2)(c2ccccc2)N2CCOCC2)cc1
94,0.5740524227251542,0.7272318348982575,0.0080405392030721,0.1184800648826142,0.3826961180800918,0.0118621935246749,0.135645140906819,0.0293595279420268,0.3491182339311512,0.3607314557635739,0.0591645062370716,1.0,0.5445906619359979,0.3624408424233711,0.1198571023377204,0.849385673254554,0.0,0.5088833710455141,0.0163826080709757,0.0824307759847173,0.8556494534326025,0.0,0.0194861885497203,0.0316198435301662,,0.0,0.1745016954137933,0.4880208628152378,0.103469259856252,CCCSC(=O)N(CCC)CCC,2,2.1350600440000003,CCCSC(=O)N(CCC)CCC
11814,0.5732459544953021,0.7356643035888608,0.0263188107444723,0.2730251293713221,0.3724314159288165,0.0252681807945478,0.010959459803751,0.0164944062293416,0.352824004764682,0.3396706593605429,0.0282301094585504,1.0,0.5839218488785554,0.3572295985219584,0.1673346376696563,0.949916176817188,0.0060587090966886,0.6203597753384085,0.0238788814856054,0.0264315859727644,0.7122159985402956,0.0115556796277628,0.0172554390739179,0.0936921184458006,0.0456588129002588,0.0060459814369954,0.0347446048217562,0.4882607838969501,0.0880863899445569,CC(N)C(O)c1cccc(O)c1,1,2.843045811,CC(N)C(O)c1cccc(O)c1
1621,0.5747165343465828,0.7474708025078737,0.0259268789960212,0.1126677295396807,0.4982540762188865,0.0471633897729119,0.1358735908175936,0.0308472680762722,0.3418145994044888,0.4368367588291941,0.0409576424125007,1.0,0.6220728210439657,0.3570765191848769,0.2110181010838601,0.8450399789220505,0.0,0.3811186418372889,0.0336667804098345,0.024338748829441,0.8565725101540357,0.0397451926813416,0.038356686462141,0.1777358273430518,0.1184834753164542,0.0350396572529466,0.1745125543382904,0.4879098145203738,0.0531052923151118,CCOC(=O)c1sc(-c2ccc(OCC(C)C)c(C=O)c2)nc1C,2,2.101384226,CCOC(=O)c1sc(-c2ccc(OCC(C)C)c(C=O)c2)nc1C
9699,0.4428394554682502,0.9379772543719296,0.0177200657178487,0.0307399775070803,0.4439794164426562,0.0448711045117825,0.2092173384233068,0.0155954852714626,0.3514435976145378,0.5715729421459851,0.0122735742534952,0.8252502294063668,0.8561951913205198,0.3574632362538864,0.3246688596684625,0.8698213922329922,0.0159593407318772,0.469000566043067,0.0196009410750525,0.0311036371654511,0.8551309453630817,0.0063445084526332,0.055223211422789,0.0419789828828799,0.0036267719411177,0.0069812980203296,0.5909052789394921,0.488104756841954,0.0,COP(=O)(Oc1ccccc1)OC(Br)C(Cl)(Cl)Br,2,2.947291548,COP(=O)(Oc1ccccc1)OC(Br)C(Cl)(Cl)Br
5584,0.5736006051526241,0.9349786210864685,0.004762564579663,0.2694503981079458,0.4741022849499516,0.0,0.0114780384554471,0.0117693986038592,0.3532191493430107,0.2997276291041974,0.0762529319390908,1.0,0.4323665879203593,0.3569764770560986,0.1638922855980634,0.9487261828744684,0.0,0.595089934472651,0.0043210430847147,0.0765524398658402,0.5841020463953162,0.0103605389184842,0.0064453451931104,0.2041586530691397,0.0479013483916122,0.0139625960406593,0.0174596490426844,0.5356919091136678,0.0577722167570699,CC(CC(c1ccccc1)c1ccccc1)NC(C)(C)C,1,2.781937499,CC(CC(c1ccccc1)c1ccccc1)NC(C)(C)C
2449,0.4423781696229567,0.7577575440294732,0.0424473960292167,0.2704706659652087,0.3742181159472136,0.0741180564755516,0.0088071409211581,0.0457649201939834,0.3490988784344034,0.4930106123169244,0.0181052058123334,1.0,0.6121723106584304,0.3591739924722343,0.2008973728073657,0.9591623929128676,0.0360332886338901,0.4332903794325368,0.0385122393635171,0.0,0.8565546692921918,0.0394919525275693,0.0355036181403548,0.0259059694501715,0.088255949006193,0.0120561007459691,0.0348479906627917,0.4879195333813425,0.0,O=C1O[C@H]([C@@H](O)CO)C(O)=C1O,3,1.17,O=C1OC(C(O)CO)C(O)=C1O
51,0.4422060786734172,0.7078018169771633,0.0140659949721886,0.0546726037656023,0.2393144360165433,0.0336788742236962,0.1356941705769461,0.014436951364793,0.348939431101894,0.5165799198017859,9.134120781371808e-05,1.0,0.6504507444933588,0.3673270289446085,0.1357590040723623,0.8703366939244236,0.0081936662536493,0.5367813033972175,0.0211921481295235,0.0622072743309023,0.8545567287909115,0.0,0.0242958094882345,,,0.0,0.1650763723093644,0.4881206149947883,0.0,CO[PH](=O)OC,2,1.541899018,CO[PH](=O)OC
7884,0.4401139673568317,0.7042267289127924,0.00730814149132,0.0501216918396306,0.2393144360165433,0.0219008117552745,0.64095496765297,0.0238217842225279,0.3524658694710766,0.414162495852861,0.0097520248188984,1.0,0.5851532213495739,0.3673270289446083,0.1435532581950949,0.4910907563245453,0.0092149448418051,0.4657401609652462,0.0066306280418814,0.0622072743309023,0.8535215747564945,0.0,0.0186770921904642,,,0.0,0.1399182377160526,0.488260885672006,0.0,CO[SiH](C)OC,2,1.3430000000000002,CO[SiH](C)OC
1154,0.577593510001128,0.7204810983387612,0.0284882915338783,0.294458895093048,0.4127675415113474,0.011719501361781,0.0055373610592659,0.0350880542271048,0.3524241754992866,0.4125455129137688,0.039656327758634,1.0,0.6134357008889668,0.3622026754083445,0.1454628281510437,0.974436036255224,0.0,0.4093331616602502,0.0258472369389917,0.0550633054280542,0.8536019803943936,0.0126890169052664,0.0397833718744701,0.0138713514545586,0.0345428495674741,0.0024334605870882,0.0347572831921541,0.4882208752842681,0.420152442103667,CCNc1nc(NC(C)C)nc(OC)n1,2,2.158998152,CCNc1nc(NC(C)C)nc(OC)n1
5279,0.3455342326144026,0.9389889619178884,0.0,0.2431574912745639,0.4320692010780724,0.0,0.066254175028576,0.0104254209564919,0.3542980824192187,0.3505769151106393,0.0246924452136908,1.0,0.5999106173045115,0.3584549969117309,0.3989264119085925,0.9551848933498618,0.0048380331943269,0.64860578468859,0.0,0.1193323167965514,0.604696157951961,0.11414736276955,0.0354119246573466,0.0527433073502067,0.2047160259323285,0.0984868714727893,0.2040457651615112,0.7875163875785074,0.0,ClC1=C(Cl)C2(Cl)C(Cl)=C(Cl)C3C(Cl)C1CC32,2,1.867,ClC1=C(Cl)C2(Cl)C(Cl)=C(Cl)C3C(Cl)C1CC32
6831,0.5741387414486481,0.95949904324889,0.0246085631148676,0.2326466433878327,0.5459857383992409,0.0487071835181099,0.0116384809200864,0.0598696674241238,0.3524387274034148,0.3901191947670224,0.1103390452453637,1.0,0.5319925354071564,0.3568329810637258,0.174909658362909,0.9479834362976092,0.0111190446813847,0.3925822331930597,0.0223271852157827,0.1314526412908043,0.8538592341472104,0.1294781106089035,0.0324658652854985,0.2724252126571592,0.1190170486452321,0.0535263097500589,0.0347770095118867,0.4881779085891162,0.045376223452787,CCCC(C)(O)C1CC23C=CC1(OC)C1Oc4c(O)ccc5c4C12CCN(C)C3C5,1,3.757081667,CCCC(C)(O)C1CC23C=CC1(OC)C1Oc4c(O)ccc5c4C12CCN(C)C3C5
666,0.3445518320910123,0.7024466308562987,0.0,0.2143097894527387,0.1611874666934929,0.0,0.2092861945852654,0.0032929838287693,0.3513009997544082,0.2873883068478972,0.0048067617148726,1.0,0.7489421799257624,0.3674306847401459,0.556775339312644,0.9923114356168948,0.0,0.7552056314129401,0.0,0.0,0.4282825467020842,0.0,0.0161680122520539,,,0.0,0.5909067956658365,0.8016029929550412,0.0,ClC(Br)Br,2,2.605157026,ClC(Br)Br
6686,0.9965228782718804,0.9361812538640728,0.0170787228567469,0.2749427427263166,0.4011866963943397,0.0447678512127941,0.066027209861232,0.0050394769050991,0.3472818499944765,0.4900712941426682,0.009205005846731,1.0,0.878519279059018,0.3572463221808815,0.3410008614129038,0.9499540247749126,0.022184732019681,0.524711817102951,0.0154954113611465,0.0485116829857878,0.99666510706489,0.0124260028731327,0.0407516460627517,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.2040017843551503,0.4131885603866189,0.0900720678891282,O=[N+]([O-])c1ccc(Cl)cc1C(F)(F)F,2,2.609738843,O=[N+]([O-])c1ccc(Cl)cc1C(F)(F)F
6512,0.9965221379571976,0.93610986377951,0.0,0.2213009687854132,0.2713724998723041,0.032587057488373,0.209179426279759,0.0106391162415527,0.3522656307922158,0.4755242137901003,0.0155298960727322,1.0,0.8400153068650337,0.3640246958113869,0.396816438804667,0.9811491895771512,0.0103850800317817,0.6943818133134155,0.0,0.0,0.9966141102139792,0.0,0.0275574343173061,,,0.0,0.5908965416086768,0.4131889121160986,0.0,FC(F)(F)C(Cl)Br,3,1.540957009,FC(F)(F)C(Cl)Br
2650,0.5959648200164052,0.9572692417179004,0.032368019952889,0.2447775048281952,0.4971305112857681,0.0363222990127356,0.0109333718800969,0.0459601139558327,0.352424693064878,0.3574594185082975,0.0486632600608939,1.0,0.61535241137039,0.3572525664849758,0.1761909179299944,0.9500657573326682,0.0109343638668953,0.3835308201102907,0.0293672886622007,0.0,0.8543389857313012,0.0148467838686365,0.0457646779277651,0.0853317193120305,0.0048356959214902,0.0106345587246763,0.0347855444683222,0.4877089588559453,0.2112855052980544,CO/N=C/c1ccc(OCC(O)(Cn2cncn2)C(C)(C)C)cc1,2,2.557,CON=Cc1ccc(OCC(O)(Cn2cncn2)C(C)(C)C)cc1
10287,0.5742386458338056,0.9378620735197796,0.0257606049209208,0.0307413018675205,0.4079888745788627,0.0567332980364574,0.1357304602385839,0.0396104487807073,0.3490175419159924,0.5696225171266281,0.0103079165089854,0.837039469419447,0.6784306519079641,0.3592249573334135,0.1551935445465459,0.8698214106583501,0.007764696462892,0.4638192373780264,0.0268960686769274,0.1504520922165077,0.8558068027490515,0.0,0.0441510773825151,0.0258174941318504,0.0072535438822354,0.0,0.1650821889363617,0.4879583168117547,0.082317975494416,COP(=O)(OC)O/C(C)=C/C(=O)N(C)C,0,4.420857528,COP(=O)(OC)OC(C)=CC(=O)N(C)C
11103,0.9956571203759614,0.9354486335538732,0.0311922247075357,0.2704694637039174,0.6229043968461649,0.0697452436308173,0.0119847074983409,0.0405380883436875,0.3488797921817353,0.4017613295175591,0.1532386340077721,1.0,0.5602564644448593,0.3567718017894171,0.1937441004089716,0.9477273617759636,0.0113037254958742,0.4116312375921358,0.0283004974766976,0.130850488405469,0.9951941992404212,0.0853549990616262,0.0519773695107598,0.5936577776869014,0.2782975403124627,0.0412233981720086,0.0608288218071961,0.4132593010842647,0.0566097310063539,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC1CC(CC(=O)OC(C)(C)C)OC(C)(C)O1,2,2.376633335,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC1CC(CC(=O)OC(C)(C)C)OC(C)(C)O1
10498,0.5741566078881852,0.9361507088210004,0.0184524634296007,0.2657466554048853,0.4439031724299775,0.0354438884111308,0.0111060817445742,0.0242712518917054,0.3472167135908018,0.4709202327036485,0.0489479309358998,1.0,0.5685291446011804,0.3571292492147273,0.1747055160963008,0.9494416860841988,0.006048062309157,0.4620127037629919,0.0167417970223235,0.0611215213057018,0.8566908511957172,0.0088432731222457,0.0249265216267699,0.0772602848334599,0.0287632497431238,0.0060459814369954,0.0348441293735974,0.487913150662754,0.0712785754265305,CC(=O)N(C)C(=O)Oc1cccc(C(C)(C)C)c1,2,2.397,CC(=O)N(C)C(=O)Oc1cccc(C(C)(C)C)c1
6056,0.5798439038998622,0.7403907519193229,0.0209426156495575,0.3200586953237886,0.4127724452229047,0.0126340903972739,0.0109741605268287,0.0251354783948393,0.3418295974806439,0.3373355204383287,0.0205244918101572,1.0,0.597425577273263,0.3571843745898076,0.1686063538068814,0.9498234430800676,0.0,0.4756143694790739,0.0190010955263015,0.0821443723099485,0.8585717847559793,0.01366484520812,0.0249064651004233,0.0968676159916614,0.0239506741958061,0.0052359735152472,0.0349003639694968,0.4858977657932385,0.1688320915838426,CCN(CCO)c1ccc(N=O)c(C)c1,1,2.792268672,CCN(CCO)c1ccc(N=O)c(C)c1
5895,0.4426350076541587,0.9368096358497704,0.0208238484530572,0.259893126710516,0.4897182488974415,0.0471633897729119,0.0660694148169929,0.0244719548651831,0.3488812268867117,0.4399712053379401,0.0754196314701397,1.0,0.6108408526117627,0.3572442598631244,0.2162813863041916,0.9497572860855656,0.0174096151988763,0.4133638044136865,0.0188933388408972,0.0439456013476431,0.856932618598004,0.0261737426134862,0.036634296733793,0.171626741661338,0.0447012572688559,0.024474168643871,0.2040105807936237,0.4878617689241157,0.0,CCOC(=O)C1(OC(=O)Cc2ccc(Cl)cc2Cl)CCCCC1,2,2.060545546,CCOC(=O)C1(OC(=O)Cc2ccc(Cl)cc2Cl)CCCCC1
1752,0.5747113855461945,0.748818302338933,0.0197351491518042,0.2805879663529644,0.4483632687344258,0.0354438884111308,0.0087515436940137,0.0481185084975233,0.3489164250699729,0.4468396795840862,0.066961328761825,1.0,0.5960308028882688,0.3591766908552419,0.160157729727923,0.9593940180544516,0.0059250464290919,0.4146356360118862,0.0179055692246906,0.084386735490483,0.856588597928781,0.0282886979555156,0.0327402153700014,0.110531509536629,0.0668855020008918,0.0150990320813994,0.0348439603791233,0.487912884743351,0.1520268670019494,CCOC(=O)C1=CN(C)C2CCCC(C)N2C1=O,1,2.824449549,CCOC(=O)C1=CN(C)C2CCCC(C)N2C1=O
4825,0.5747619761109715,0.9375212442071964,0.0290583740770799,0.2503707667759341,0.512368141588827,0.0363584774466237,0.0120011644879818,0.0387406609472387,0.347262203643255,0.4151365265599293,0.0660363566379191,1.0,0.5845360228459009,0.356417368354082,0.2236957695055161,0.946015861987864,0.0114949015685323,0.5118136081263618,0.0263644690289326,0.1249281873036615,0.8558347830873294,0.1517190628425227,0.0319497884889722,0.2013616998677573,0.298340322375675,0.0811400861152498,0.0348171604504739,0.4879712929557207,0.108142243289822,CC(=O)C1=C(O)C2C3c4c[nH]c5cccc(c45)CC3C(C)(C)N2C1=O,0,3.970541867,CC(=O)C1=C(O)C2C3c4c[nH]c5cccc(c45)CC3C(C)(C)N2C1=O
10876,0.5749416319235607,0.935222876232004,0.015305132722342,0.2658607169351404,0.4036588496355962,0.0235816948864559,0.0100557150629935,0.0241487285750198,0.3491413828980655,0.3694182625300281,0.0286976568648714,1.0,0.5805189942685842,0.3580587715835818,0.1970592242770588,0.9539562568650888,0.0,0.3967090615291853,0.0138862448591081,0.0,0.8556552758742089,0.0375425420763236,0.0192440284563095,0.0845762194576071,0.0345428495674741,0.0250866569156544,0.0348067907338058,0.4880103271597025,0.0895746894997516,CC1(C)COC(C2C=CC=CC2=O)=N1,2,1.713354301,CC1(C)COC(C2C=CC=CC2=O)=N1
9830,0.4539156121262391,0.9369882832296446,0.00730814149132,0.2546828912657446,0.3775222089613324,0.0241847378744765,0.0095132928987885,0.0113866123664087,0.3529852858668266,0.3084535014303876,0.0662196999478287,1.0,0.4924846045054522,0.3586167183506766,0.1426021339562097,0.9566858384488868,0.0,0.5608740369704778,0.0066306280418814,0.0,0.8674318839930002,0.0493114917290558,0.013438750053322,0.0210798956867775,,0.0166264489517376,0.0356010563518899,0.4829892071667352,0.0,CC(C)C12C=CC(C)(CC1)OO2,1,2.924888938,CC(C)C12C=CC(C)(CC1)OO2
5585,0.4440643076892863,0.9398496161136408,0.0288327164037292,0.033354052036933,0.4220349908013711,0.0541594070442354,0.1358612902310261,0.0265319034814013,0.3457462967808211,0.5125676724577691,9.134120781371808e-05,1.0,0.7863384929945828,0.3574575646199583,0.2887480322512367,0.8475007303660528,0.010321898159035,0.385003845102981,0.0291697347389594,0.0219728006738215,0.8554930337488802,0.0161929921688284,0.0486036024184934,0.0896593703181609,0.0239506741958061,0.0052359735152472,0.2040105803790599,0.4879140775671127,0.0,O=S(=O)(O)OCCOc1ccc(Cl)cc1Cl,2,2.52205265,O=S(=O)(O)OCCOc1ccc(Cl)cc1Cl
11374,0.5818323892924726,0.730381755292472,0.0341574457134939,0.3122383095050328,0.4646464030673636,0.0243615874488421,0.0112633744005591,0.0100163783928855,0.346850576217897,0.4253377629422173,0.0190403006249754,1.0,0.653662099173727,0.3571502233075926,0.2525757376577506,0.9496089174047604,0.0097736152339144,0.5238053779341646,0.030990822722293,0.106155529247865,0.995357553843083,0.0188198835219952,0.0361048373497143,0.1852308338041024,0.0191754998287492,0.012091962873991,0.0349775561981233,0.4852275369519961,0.1260847232013509,O=[N+]([O-])c1ccc(CCc2ccc([N+](=O)[O-])cc2)cc1,3,1.639034341,O=[N+]([O-])c1ccc(CCc2ccc([N+](=O)[O-])cc2)cc1
10565,0.4423161201691661,0.9354194262596772,0.0177200657178487,0.0260121044747939,0.4083604659883871,0.0454825066417304,0.6409743085313713,0.0347873513562949,0.3490980709918671,0.4013799556609535,0.0587948184494885,1.0,0.5626491756811854,0.3626338568325096,0.1392561829231405,0.490568454136134,0.0084974401027339,0.4098247784454162,0.01607729746233,0.1123379930727042,0.8565495686563446,0.0,0.0324785899817727,0.0256953238490312,,0.0,0.1399236584105483,0.4879318972618539,0.0,CCOC(=O)CC[Si](C)(OCC)OCC,3,1.079,CCOC(=O)CC[Si](C)(OCC)OCC
11338,0.3469597505246862,0.9361492698517928,0.0,0.2413162297898695,0.3729213191785103,0.0,0.0665652488474651,6.257541731269304e-05,0.3531230807951356,0.3470475806062211,0.0056875572180734,1.0,0.5867932511380751,0.3572707547509403,0.4559869169510808,0.9498418937810552,0.0037644165305748,0.6243701934412409,0.0,0.024338748829441,0.5935729386843004,0.0149541498338411,0.0284602655666113,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.2040426370250753,0.7857553809540636,0.0,Clc1ccc(C(Cl)(Cl)Cl)cc1Cl,2,2.242941136,Clc1ccc(C(Cl)(Cl)Cl)cc1Cl
11116,0.5742236175617392,0.7286816592590104,0.002565371444407,0.0951778115686943,0.5701612564652446,0.0,0.1390938354729735,0.018704192854407,0.3488852595748271,0.3254237174370687,0.0387207661673975,1.0,0.5613096198475274,0.3572698854967124,0.2616779791550918,0.8341032487650321,0.0,0.4998048284331654,0.043555252240441,0.1145268778211588,0.7130103935218988,0.0253780338105329,0.0400477030151453,0.3453268156480377,0.0432897167775081,0.0279251920813186,0.1753686101477057,0.535537687810235,0.0777551519374928,S=C(SSC(=S)N(Cc1ccccc1)Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1,3,1.940316297,S=C(SSC(=S)N(Cc1ccccc1)Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
5340,0.4428891732529014,0.9585506127960308,0.072380688453849,0.235197671413738,0.6449242840491333,0.1570691550435117,0.0103357978637461,0.1250277990510626,0.3490548625433253,0.4190479059777264,0.2910465754145001,1.0,0.52965983721814,0.3584165344708465,0.1524826829140329,0.9557248514217512,0.0788180739444244,0.4193374418559428,0.0656705159749285,0.1345389845863717,0.8566891212605665,0.1622460943079494,0.082885560534574,0.4640620906119499,0.338967133814106,0.1130114682954793,0.034892301136388,0.4878930019854024,0.0,CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CCC5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)CC(O)C1O,0,4.507969435,CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CCC5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)CC(O)C1O
9884,0.5737016309676595,0.7599889568248204,0.0231833567568637,0.3188740886061862,0.4271565054397903,0.0362157852837298,0.0123828224422373,0.0185086389787698,0.3490294956902537,0.4638486025376302,9.134120781371808e-05,1.0,0.6141656271755865,0.3559544571876787,0.2394112627986347,0.943681581890874,0.006048062309157,0.4624443036110957,0.0210341049909304,0.0779586980233016,0.856616930617096,0.025577702784459,0.0245253410897193,0.1554943441552492,0.0701041921780055,0.0104719470304945,0.0348410406449898,0.4879415831677053,0.0723292975377404,CNC(=O)Oc1cccc2c(O)cccc12,1,2.864151357,CNC(=O)Oc1cccc2c(O)cccc12
12436,0.44287324604304,0.9393152793359876,0.0213741364635087,0.019941693232387,0.4519066753212426,0.055536063726174,0.1429339451061523,0.0242560780007367,0.3514008659471175,0.5309290388512027,0.0884115899216238,0.6937799110609162,0.701489079548571,0.3622396561314295,0.1614197224647459,0.8266055143928047,0.0142082369974163,0.5374409940722145,0.0379662721574684,0.0,0.8551505499711167,0.0,0.0582588513448464,0.009183007201629,0.0083032349909804,0.0,0.2040017926958606,0.4880801167375871,0.0,CC(C)OP(=O)(OC(C)C)OP(=S)(CCl)OC(C)C,0,4.292203135,CC(C)OP(=O)(OC(C)C)OP(=S)(CCl)OC(C)C
1658,0.996403255975604,0.967709440025668,0.0,0.2261928262618848,0.4792550276891714,0.0434494099844974,0.0663735436367932,0.0262715462439268,0.3537343871690159,0.4491998883727162,0.0572974813784761,1.0,0.7405222357315223,0.3588755018407865,0.379303633739303,0.957284038558476,0.043855797106548,0.6614808766494374,0.0,0.0539789362881981,0.9962493812363477,0.2803737834162876,0.0579031626028001,0.0477330212320359,0.0426752498792811,0.1823749189124395,0.2040473457629889,0.4131182536419272,0.0,FC1(F)CC(C2CC3(Cl)C(Cl)=C(Cl)C2(Cl)C3(Cl)Cl)C1(F)F,2,2.8899421010000004,FC1(F)CC(C2CC3(Cl)C(Cl)=C(Cl)C2(Cl)C3(Cl)Cl)C1(F)F
4573,0.5760197875204376,0.9379951158413128,0.0338130208436429,0.2622973957013547,0.4280556628011085,0.0379022711918217,0.011015312489582,0.027598080768461,0.3526370899896167,0.4133077180140623,0.0279555612722805,1.0,0.6510172188898388,0.357191295270313,0.217356918916467,0.9497516634395344,0.011474890346377,0.592963873562189,0.0306783283346204,0.0,0.7218888326878724,0.0512876611965603,0.0308450308850493,0.1058715816409443,0.0271744562574519,0.0174812332835448,0.0347540787109214,0.4882602934537701,0.1561679929980621,CCC1(c2ccc(O)cc2)N=C(O)N=C1O,3,1.467811271,CCC1(c2ccc(O)cc2)N=C(O)N=C1O
1466,0.5958730967452459,0.757103236787746,0.0277677705417763,0.3356379950345008,0.4379339630695523,0.0235816948864559,0.0106935217673135,0.0226626006879328,0.3491478840889772,0.4387850242824403,0.0103079165089854,1.0,0.6407236650330715,0.3574504826113922,0.2184845424240015,0.9510911656861242,0.0059250464290919,0.4145460029238144,0.0251935130475386,0.0,0.8565250659436925,0.0330126045642446,0.0323686855572506,0.1110230668967875,0.0456588129002588,0.0168920551008236,0.034839313876078,0.4879540843727458,0.2228340151685389,CCOC(=O)c1cnn(-c2ccccc2)c1N,2,2.665121127,CCOC(=O)c1cnn(-c2ccccc2)c1N
641,0.439583571474629,0.9351925835905788,0.016017735901344,0.2603173095622747,0.2707471917108931,0.0252681807945478,0.0074686616766965,0.0237443960008886,0.3524658694710768,0.2730405536690619,0.0205244918101572,1.0,0.4939009570035041,0.3604674159832077,0.0904417643839736,0.9657301441308128,0.0,0.6886681087480317,0.0145327849715342,0.0236892679203112,0.7111716087954669,0.0,0.0111573824384712,,,0.0,0.034744513819385,0.4882608856720061,0.0,CC(C)(CO)CO,3,1.17692187,CC(C)(CO)CO
6937,0.5744483772360371,0.9440014190288814,0.0330766642253409,0.0312185030466546,0.5295821223582025,0.0445509096199252,0.1359128603173934,0.0249923219565014,0.3468097226586737,0.4416971817066726,0.0154882171170508,1.0,0.6551658215196888,0.3569728474580217,0.2782976192194183,0.8463981134903354,0.0272966106690729,0.5455592261869694,0.0330202402974084,0.0,0.8559608233807998,0.0621599324141427,0.0451837996933042,0.2522837156929823,0.0521691626854902,0.0394457470860845,0.1745499626387943,0.4879220417778629,0.0950230451440259,O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1,2,2.3633199190000003,O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1S(=O)(=O)c1ccccc1
8577,0.4428033505873245,0.7280729375474231,0.0354401314356974,0.2725413390803266,0.5219422084650096,0.094041395220036,0.0078539292303132,0.0789191196567202,0.3488888316340452,0.3987361365665747,0.0584224106444807,1.0,0.5324292206495541,0.3602170683972714,0.1340534963092309,0.9644535324274448,0.0,0.4127484579808606,0.03215459492466,0.0578070073658518,0.8569589707068476,0.0084593446035109,0.0511292597337824,0.1574555619250259,0.0349164124699611,0.0181379443109865,0.034873697266553,0.487863525722959,0.0,CCOCCOCCOC(=O)C1CCC(C(=O)OCCOCCOCC)CC1,2,2.167427936,CCOCCOCCOC(=O)C1CCC(C(=O)OCCOCCOCC)CC1
5695,0.4431996686457309,0.9391660887754476,0.0317860606900374,0.0295688782952337,0.409187550161125,0.0785499787354788,0.1358072945965743,0.0288113273122733,0.3490280090670952,0.5705685464439297,9.134120781371808e-05,0.6598888261452671,0.6774731012964131,0.3604001381928657,0.1709499111861639,0.8681691173308038,0.0207636128762337,0.4790358386202719,0.0358865681291643,0.1244145486618046,0.8554406589884405,0.0,0.0571335601422951,,,0.0,0.1650909236807062,0.4879502830543657,0.0,C=C(OP(=O)(OC)OC)P(=O)(OC)OC,1,2.957290179,C=C(OP(=O)(OC)OC)P(=O)(OC)OC
10602,0.5761381433787836,0.9378591239025909,0.0226686989053623,0.0145626880443569,0.4473170981523484,0.0221207302102679,0.1437324144462763,0.0231337880963476,0.3490496408718951,0.5039034142227726,0.0189796279534125,0.9131290614290468,0.798223593136492,0.3586169816526404,0.2460690300561486,0.8231204556014976,0.0111394562161804,0.4284700101012453,0.0447046568847541,0.0851701820327691,0.8580679277289713,0.0447830342499806,0.0528606255389169,0.0682420819232591,0.0274166778706938,0.0153127749505577,0.1749161054591408,0.4877714416821739,0.1488041980748345,CCP(=S)(OC)SCn1c(=O)oc2cccnc21,1,2.8110000000000004,CCP(=S)(OC)SCn1c(=O)oc2cccnc21
2101,0.4414716096406035,0.9378573970834266,0.0104119242265286,0.0231721450691961,0.3684224545603349,0.02248664393561,0.139171565815738,0.0187858298740258,0.3514591985666686,0.3701674076292796,0.0496900265284907,0.8940375520575986,0.5891683894806555,0.3624938014983654,0.1268099618761344,0.8416693622571333,0.0065219749053461,0.5217730182288788,0.0220577935022718,0.0521241966229232,0.8541547576279914,0.0,0.0262017282785279,,,0.0,0.1745770953155122,0.4881489667885129,0.0,CCCOP(=O)(CC)SCCC,0,5.0675233980000005,CCCOP(=O)(CC)SCCC
11728,0.4539164465053951,0.9364697191580048,0.00730814149132,0.2682633665264194,0.411665572293253,0.0241847378744765,0.0110160115888745,0.0057245938918607,0.3529747680191081,0.3057486385218848,0.0677038911330104,1.0,0.4785373728872386,0.3571975711880242,0.1465740818432301,0.949798004564798,0.0055595223406923,0.5588515930264482,0.0066306280418814,0.0,0.8674319315992273,0.0044862449501523,0.0129279727823507,0.0392661070671372,,0.0069812980203296,0.0356010782350515,0.4829891981414848,0.0,CC(C)(C)OOC(C)(C)c1ccccc1,2,1.6388094130000002,CC(C)(C)OOC(C)(C)c1ccccc1
169,0.5756399252646485,0.9389102809436588,0.014184762168689,0.2668268440825797,0.4632186282118901,0.0126340903972739,0.0115156440891727,0.0293090664417496,0.3555693782600843,0.3523715230777012,0.0085390544487978,1.0,0.5569160961086472,0.3569126553337237,0.2443517523035739,0.9484185233444524,0.0056825382207575,0.5062994161735039,0.0128697401267936,0.1016479659436128,0.7184076241664479,0.0872320432619551,0.0203621388531066,0.1911784214038786,0.0479013483916122,0.043719841903363,0.0347354210221788,0.4883121199176313,0.1419172397226808,OC1(c2ccccc2)c2ccccc2C2=NCCN21,1,2.92134133,OC1(c2ccccc2)c2ccccc2C2=NCCN21
12278,0.5956369181680314,0.7294305412772848,0.0139195154298382,0.2980676778021418,0.4755766772634389,0.0,0.0660274195675609,0.0484041649072842,0.3544955311714551,0.3223208475578996,0.0197823962175663,1.0,0.5774603096631387,0.3574483813838666,0.1928680800441456,0.9509293062576388,0.0,0.476230326591322,0.0126290835293906,0.2430114180710083,0.7167262156224266,0.0334718981740098,0.0340185728770325,0.1460493778269261,0.016102458909502,0.0289208242716261,0.2040017864832583,0.5276570877881668,0.252358747507139,Cc1cc(CCN2CCN(c3cccc(Cl)c3)CC2)n[nH]1,2,2.728175727,Cc1cc(CCN2CCN(c3cccc(Cl)c3)CC2)n[nH]1
3444,0.4413917114679437,0.710827498302678,0.0067578534808685,0.3361283707064857,0.2677615743295912,0.0118621935246749,0.0094162850848482,0.0064171610508044,0.3418077552142285,0.3388296117696021,0.029998971518738,1.0,0.4758212299714663,0.3586105384579557,0.1341610678718666,0.9566484223224224,0.0,0.538637351466221,0.0061313553995079,0.0,0.8546115111062997,0.0,0.0056167300665549,0.0307370380080616,,0.0,0.0348049434750106,0.488021285320541,0.0,CCC=C(C)C=O,2,1.359410887,CCC=C(C)C=O
7528,0.5740443923376797,0.9377175811922832,0.0092915536728755,0.2517835502070983,0.4845269842821349,0.0126340903972739,0.0110618310975866,0.0300259220425637,0.3555669831440757,0.3029688200920868,0.0936264952947106,1.0,0.4673335281387656,0.3571966162604216,0.1431847803135018,0.9497914719237514,0.0055595223406923,0.5402647089147603,0.0084301646881341,0.0286317194552897,0.7122591131487221,0.0153169983529379,0.013313539878093,0.1385285067830079,0.0072535438822354,0.0464028171215999,0.0347353949152334,0.4883121365576474,0.0626869307759052,OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1,2,2.267062259,OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1
1089,0.5732548311195853,0.7069455370200161,0.0170589283239969,0.2922428476468099,0.204328640270571,0.0118621935246749,0.0660242607421259,0.0119780625550147,0.3472448454013672,0.361256702163191,9.134120781371808e-05,1.0,0.8022842098972784,0.3638294919558268,0.2054496829554373,0.9813615108869408,0.0058633814946676,0.55680928850314,0.0154774519135791,0.0,0.8556392315864575,0.0,0.0165387673265194,0.0129087470659252,,0.0,0.204001779400465,0.4880208007050509,0.20720618965242,NC(=O)CCl,1,2.525267787,NC(=O)CCl
5632,0.5740445698259078,0.7258458449638447,0.0049367564678635,0.2780951970433603,0.3754419151059954,0.011719501361781,0.0071681733623025,0.03771301633974,0.6512788852767583,0.2655751920096871,0.0563790003980231,1.0,0.4984190642330974,0.3607880373197019,0.1164024986622081,0.9674196069557764,0.0,0.4960732480593508,0.0044790862233077,0.0836950248833439,0.8532392843581157,0.0103605389184842,0.0140338354360216,0.0591963696329168,,0.0321489155183668,0.0347525487996251,0.4882403800090902,0.1157715782140247,C1CCC(N2CCOCC2)CC1,1,2.97815486,C1CCC(N2CCOCC2)CC1
11401,0.4414265382172404,0.9368076690562602,0.0104119242265286,0.2493119727027125,0.4198836636120956,0.0235816948864559,0.0095779099524918,0.0182495878329645,0.3418656290143842,0.3587124709207988,0.0552610290540661,1.0,0.4962090272786476,0.3587132746880526,0.1838293361736334,0.9572098275960966,0.0055595223406923,0.5057162426678018,0.0094466694204486,0.0539789362881981,0.8546603016272036,0.0681467271608166,0.0127289979482437,0.1439884701355643,0.0345428495674741,0.0516843588241268,0.0348070950792096,0.4880091157586559,0.0,O=CC12CC=CCC1C1CC=CCC1O2,2,1.970155145,O=CC12CC=CCC1C1CC=CCC1O2
628,0.4426078168229517,0.708253439862886,0.0208238484530572,0.1179990978538504,0.6103197781270163,0.0471633897729119,0.1356454091888473,0.0371196818310198,0.3488704733455986,0.3963072679863951,0.3426568019019071,1.0,0.4490465694462461,0.3609003235194797,0.1096011557457187,0.8493927650023784,0.0,0.4095534073907422,0.027980819309998,0.0503346741482759,0.8568359788517633,0.0,0.0315357327707308,0.1011324239606075,0.0024178479607451,0.0,0.1745017091717208,0.4878635274703037,0.0,CCCCCCCCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCCCCCCCC,3,2.122222871,CCCCCCCCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCCCCCCCC
288,0.4422522168139036,0.7070266854018601,0.0147667214315406,0.3813252371545003,0.238286411496581,0.0244962839219488,0.0086819722665225,0.0112589689847476,0.347346803822825,0.4149198391982468,0.0103079165089854,1.0,0.5686047385017109,0.3592624427340188,0.166891816810858,0.9598016714782296,0.0059250464290919,0.5866479202140784,0.013397747885275,0.0265811120099755,0.855655108682667,0.0,0.011122744655331,0.0182557251738753,,0.0,0.0348385233359976,0.4879530995312268,0.0,CC=CC(=O)O,2,1.934952708,CC=CC(=O)O
809,0.5732446969657958,0.7042267289127924,0.0263188107444723,0.2836402747819994,0.2393144360165433,0.0252681807945478,0.0050707235552236,0.0298520025106939,0.3524658694710766,0.3000007699559563,0.0090982735100735,1.0,0.6058045702299485,0.3626354084104525,0.0893522104928963,0.9762608936615071,0.0060587090966886,0.6950077965604111,0.0238788814856054,0.0286317194552897,0.7113908993215262,0.0,0.0167948324607754,0.0258174941318504,,0.0,0.0347451595789148,0.4882590152059827,0.1753080129333099,NCC(O)CO,3,1.2342262309999998,NCC(O)CO
11307,0.5769658118181706,0.7078505497896819,0.0198301629090045,0.3215519586095456,0.3133655797735308,0.0235816948864559,0.0082344993954635,0.0127756549743119,0.3252512434960993,0.4124302527548886,0.0095658209163945,1.0,0.653662099173727,0.3596653734549237,0.2081525691523136,0.9617405397507915,0.0059250464290919,0.4154265477290847,0.0179917745730141,0.0265811120099755,0.8565196245184201,0.0,0.017846259033632,0.0233287394257254,,0.0,0.0348392606112129,0.4879543337428177,0.1184097850855998,C=CC(=O)OCCC#N,1,2.842078527,C=CC(=O)OCCC#N
3663,0.4424216995652081,0.7298558237571893,0.0156139274332429,0.3566036459569515,0.321303812890081,0.0345101948086376,0.0089211526584689,0.013284044807376,0.3490556557996785,0.4603069660150419,9.134120781371808e-05,1.0,0.5930690893729846,0.3591482394809371,0.2287010080165092,0.9592972545874666,0.0059250464290919,0.3819596628466095,0.0141664122411594,0.0,0.856608539639004,0.0125062767852494,0.0185010670941091,0.0379734386122595,0.0145070877644708,0.0042751544730274,0.0348466560675374,0.4879038031242982,0.0,COC(=O)c1ccco1,1,2.623631715,COC(=O)c1ccco1
7388,0.57411086475857,0.7639742282340277,0.0180051069894495,0.2872107348717947,0.4771971748063572,0.0109284999221816,0.0118198611818171,0.0309714164012571,0.3490732565142381,0.4588001268201089,0.0485715884059391,1.0,0.5594667701774099,0.3564937036667135,0.1810598017192209,0.9462210080960692,0.0,0.4056029513924498,0.0163359135073005,0.1358901668813769,0.8580254670041619,0.0358135394354482,0.0266103925598075,0.2165214950283955,0.0895840540113305,0.0174263581354554,0.034883560743882,0.4877827560066641,0.1239043587429812,CCNC(C)CN1CCc2c(c(=O)oc3ccccc23)C1,1,2.979813847,CCNC(C)CN1CCc2c(c(=O)oc3ccccc23)C1
2196,0.5818341162118015,0.9410153180370272,0.0556820206259031,0.0322109341834793,0.4356428808801722,0.0564520960931034,0.1359166106076648,0.0231281101756219,0.3454372962393856,0.4978365663611407,0.0073150520623366,1.0,0.8674808018850644,0.3574224769305525,0.3546390685768711,0.846193316154182,0.0409517373734761,0.5245865033677686,0.053529929419371,0.0265388823119662,0.9953578680491014,0.0129655703950146,0.0659286267237497,0.0659836393778577,0.0512502846513989,0.0045344860777466,0.2040017878288233,0.4852275402294569,0.1483788388271644,O=[N+]([O-])c1cc([N+](=O)[O-])c(Cl)c(S(=O)(=O)O)c1,2,2.286845426,O=[N+]([O-])c1cc([N+](=O)[O-])c(Cl)c(S(=O)(=O)O)c1
6564,0.5742992347342686,0.7515712162238355,0.002565371444407,0.2826884183386356,0.4709235038209882,0.0,0.0115382875251442,0.0319881960673852,0.3548436199338894,0.3163420027711608,0.0184810815636996,1.0,0.4810624671674383,0.3569091935510989,0.2014333974918644,0.94839908017159,0.0,0.4805723189748633,0.0023275444047341,0.1107760917652382,0.7131181985502514,0.0340109113830731,0.014709821959476,0.2804475668070185,0.0759316326244481,0.0209777045829777,0.0175235653946971,0.5355211916927499,0.1384425421914732,CN1CCN2c3ccccc3Cc3ccccc3C2C1,2,2.456073724,CN1CCN2c3ccccc3Cc3ccccc3C2C1
4994,0.442123078960114,0.7666742091865775,0.0279775925889269,0.2289932410691458,0.5677049435626392,0.0361966807167295,0.2091796498964302,0.0103867997195363,0.3491044212421719,0.4462437309510886,0.0273051373346444,1.0,0.5409485232136227,0.3565650326689983,0.2724376626771145,0.9464543048508524,0.0178349567935179,0.4077875358555464,0.025383883191753,0.045456462793207,0.8559161783582796,0.0505226870804548,0.0305537431240354,0.5613922084875443,0.2324732704816692,0.0278960366153745,0.5908965451688645,0.4879362177262737,0.0,O=c1c(C(CC(O)c2ccc(-c3ccc(Br)cc3)cc2)c2ccccc2)c(O)oc2ccccc12,0,6.031955574,O=c1c(C(CC(O)c2ccc(-c3ccc(Br)cc3)cc2)c2ccccc2)c(O)oc2ccccc12
1889,0.4423142769291095,0.7581657524648403,0.0215245749124091,0.2806139003700323,0.468616670361611,0.0363584774466237,0.0117729699145756,0.0171051647851753,0.3473012943441127,0.4047126298204928,0.0277726847409654,1.0,0.5206735650071861,0.356774557919801,0.251413650943352,0.9476952113737036,0.0117990747112911,0.53399323654355,0.0195291032847829,0.048677497658882,0.8558285970923373,0.0463147517639105,0.0173615095634415,0.2767967729521077,0.1353983968435878,0.0369941642368119,0.0348431064490068,0.4879126537479282,0.0,O=C(c1ccccc1)c1cccc2c1CCC2C(=O)O,0,3.811522821,O=C(c1ccccc1)c1cccc2c1CCC2C(=O)O
10856,0.4410915174592811,0.5154131628489312,0.0219244244739602,0.3108964573183979,0.4823504194033466,0.0703170081706861,0.0060852502379233,0.0737174405806455,0.3524254231372967,0.3320324061726624,0.0584224106444807,1.0,0.5017131850662189,0.3619094515029003,0.1066510793834861,0.972820020892181,0.0,0.4944088700011116,0.0198918841256442,0.0578070073658518,0.8541820864107021,0.0,0.0397322896386554,,,0.0,0.0348103622302109,0.4881253068126008,0.0,CCCCOCCOCCOCOCCOCCOCCCC,2,2.120064387,CCCCOCCOCCOCOCCOCCOCCCC
11993,0.581597302261778,0.7166909392717449,0.0332191848611413,0.1180084324309294,0.4699100246828886,0.0231092936466027,0.1356451111647609,0.0563124879560787,0.3472816217544069,0.5110240424481185,0.0182375323608216,1.0,0.6738908901788486,0.3589827608875779,0.1678599630461627,0.8493949532977546,0.0048868076169572,0.3664299608388718,0.0392270253766993,0.1061691993589074,0.9952009211921748,0.0145902112202397,0.0509122017490378,0.0896511559289201,0.0095048313534425,0.0104719470304945,0.1745016976190235,0.4852871969894869,0.2345733356066089,C/N=C(\C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1,3,1.622436468,CN=C(C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1
7243,0.574766720909502,0.9349757227594608,0.00365407074566,0.2621389003087656,0.3344486173665988,0.022810995195165,0.0053111230271034,0.0454327655653287,0.3524242939140454,0.3750891014458578,0.0295314241124171,1.0,0.4775971754208072,0.3624328472258977,0.077636340185729,0.9753515503375696,0.0,0.5005940690097788,0.0033153140209407,0.0289035036829259,0.8533577374289085,0.0,0.0132937355969675,0.0182557251738753,,0.0,0.0347525757225364,0.4882403995922784,0.1310402317939995,CCOC(C)C[N+](C)(C)C,2,1.621039708,CCOC(C)C[N+](C)(C)C
9597,0.6089621273307098,0.7638697380136471,0.0386151744888061,0.3078127169001583,0.5574612119352308,0.0,0.0119742879029192,0.0407063917541088,0.3524256205277707,0.387817551819409,0.0678968903530615,1.0,0.559875682898084,0.3565296952817448,0.223401507518084,0.9465533196938684,0.0,0.4966734337367772,0.0350352903144699,0.0773378355508102,0.7364861403153593,0.0575206656761191,0.0547483615199708,0.3929114183040267,0.135836931736086,0.0225693006450814,0.0195485195131545,0.5229658383791029,0.3122837108645595,CCCc1nc2ncnn2c(CCC)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,1,3.164886967,CCCc1nc2ncnn2c(CCC)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
6462,0.4422924274214042,0.7397378207686621,0.0307844573328846,0.257590376978792,0.5121319154874084,0.0497644647164967,0.0118697400165199,0.0339240099021955,0.3472760361555985,0.3937353655985834,0.1048597143747431,1.0,0.4948661707924425,0.356294975073416,0.1572922864704645,0.945392430257315,0.0119837555257806,0.4839216978209336,0.0279305328568093,0.0820684711735597,0.8556550328222311,0.0591988076416612,0.0230264948502578,0.3092406138928195,0.1113896548858728,0.0754739583841737,0.0348419798432257,0.4879320486373312,0.0,CC#CCC(C)C(O)C=CC1C(O)CC2CC(=CCCCC(=O)O)CC21,1,3.556898041,CC#CCC(C)C(O)C=CC1C(O)CC2CC(=CCCCC(=O)O)CC21
9332,0.5761634382507952,0.7513259839767571,0.0493992359310358,0.2310189607899495,0.4668196658959456,0.0496217725536028,0.2091795054175307,0.0503939769732726,0.3489024408604042,0.4591355105285248,0.0363019469481683,1.0,0.7415280487696122,0.3586002099678484,0.2322937065712284,0.9563309010422224,0.0420813536721971,0.5035562198935349,0.0448195973491855,0.0271096853185327,0.8559004873073335,0.0535177965019536,0.05588771739603,0.1090946378393686,0.1135860380075992,0.0237397774940738,0.590896543209352,0.4879707559041495,0.1325159670858054,O=c1[nH]c(=O)n(C2OC(CO)C(O)C2O)cc1C=CBr,3,1.639905889,O=c1[nH]c(=O)n(C2OC(CO)C(O)C2O)cc1C=CBr
10070,0.5747431410115482,0.7531133067582171,0.0275856608404758,0.1126676096989144,0.4984017946818033,0.047020697610018,0.1358735835133182,0.0392498446277114,0.3490961222375409,0.4221577311553868,0.029998971518738,1.0,0.647970249353852,0.3572343215012521,0.1982109604972098,0.8450400639691314,0.0,0.3766310121341117,0.035171782115982,0.0529704682847307,0.8556986557335845,0.0410126555579904,0.04499758712589,0.1139996060946443,0.1438096049337313,0.034338169815446,0.1745125543840391,0.4879979535076176,0.1043153432688672,CCCNC(=O)c1sc(-c2cc(OC)c(OC)c(OC)c2)nc1C,3,1.796425645,CCCNC(=O)c1sc(-c2cc(OC)c(OC)c(OC)c2)nc1C
1983,0.5755702332708343,0.9390755205336976,0.0325620063738395,0.1172408735571198,0.4464102458328047,0.0371303743192227,0.135645223522329,0.0395300057025101,0.3415592744689881,0.4474946544639879,0.0275291355380874,1.0,0.6784983608809271,0.3592852685587954,0.2010872361485272,0.8493715076338212,0.0230692730210233,0.5781946001179212,0.0386307717174619,0.0481345406657507,0.8556661804541676,0.0181218493140371,0.0373141321050484,0.0595758238221314,0.0387730376799495,0.0027206916466479,0.1745016967758345,0.4880063644737419,0.1378974454661172,C=CCSC(C)C1(CC=C)C(O)=NC(=O)N=C1O,1,2.88960608,C=CCSC(C)C1(CC=C)C(O)=NC(=O)N=C1O
6190,0.4422712195736726,0.7088939042407093,0.0104119242265286,0.2791396440286898,0.3338920109842428,0.0235816948864559,0.0071252030677924,0.0122672651412479,0.347291381512309,0.3915501847971285,0.0594390544233414,1.0,0.4827784193909291,0.360820576816277,0.1098317937321033,0.9674952873103694,0.0,0.4111724216373172,0.0094466694204486,0.0302896683678868,0.8565459261239706,0.0,0.0119762364371313,0.0268512759476997,0.017271424783737,0.0,0.0348392895552805,0.4879543901145132,0.0,CC(=O)OC(C)CC(C)C,3,1.369426711,CC(=O)OC(C)CC(C)C
10307,0.5884514204921032,0.7069587075345224,0.0164136265563451,0.3805446685725663,0.2666720494210046,0.0118621935246749,0.0041031404646034,0.0123163017928596,0.3473357433348469,0.348502512735905,0.0205244918101572,1.0,0.6391669325069643,0.3634591119732627,0.1395422652591476,0.9802808686655116,0.0,0.554690748999932,0.0148919739228821,0.0574770362826329,0.8556413336670906,0.0,0.0182157300202933,0.0043029156886417,,0.0,0.0348051295894744,0.4880208003471833,0.339507257096921,CC=NNC(C)=O,1,2.4953752,CC=NNC(C)=O
7225,0.5755331612249177,0.9378641833119292,0.0327995407668402,0.0157355775713461,0.4308548568297149,0.0468807444981213,0.1437061891229089,0.0485340950975627,0.3472044114608807,0.3921768666415048,0.0205244918101572,0.879235316912111,0.7734843186650742,0.3637467136374515,0.1827314842914703,0.8234986015360543,0.0116283563358948,0.5270466340330426,0.0538963021497458,0.0806241341272608,0.8556621864542426,0.0,0.0565473973420636,0.0227236277026857,0.0048356959214902,0.0,0.174916154370498,0.487999346216281,0.1374440864314683,CCOP(=S)(OCC)SC(=O)CN(C)C(=N)O,0,4.2734960860000015,CCOP(=S)(OCC)SC(=O)CN(C)C(=N)O
4155,0.5742610892226498,0.7542118901743219,0.0380055028801045,0.3146057832611049,0.5594686999102424,0.094041395220036,0.0111922345514985,0.0914991387593261,0.3489068963521206,0.4334734858444686,9.134120781371808e-05,1.0,0.6134713184490088,0.3572312518248437,0.1933146169834907,0.9498499638717858,0.0,0.376425433590255,0.0344821393293942,0.1632043754800409,0.8560627638711639,0.0348199855094867,0.0646265947996997,0.2504925221511115,0.1413131916358161,0.0199517387420851,0.0348449105504647,0.4879708766181364,0.0818611995073883,COc1cc(C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC,2,2.676245369,COc1cc(C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC
5615,0.4423126572127756,0.7073252421146186,0.0215245749124091,0.3004572301069315,0.379486730617452,0.0363584774466237,0.0070221931744939,0.0171051647851753,0.3468281024248693,0.3932832335420415,0.0766292744690516,1.0,0.5096957938193044,0.3610273137734566,0.1290042476489427,0.9684134876820892,0.0059250464290919,0.5190557425824917,0.0195291032847829,0.0561790697707233,0.8558203802109099,0.0,0.0168539429059039,0.0534679433120844,0.0018133859705588,0.0,0.0348430569414878,0.4879126653570098,0.0,CC(=O)CCCCCCCC(=O)O,2,1.778736919,CC(=O)CCCCCCCC(=O)O
1078,0.4413922954534848,0.936149232781968,0.0067578534808685,0.2657566659636742,0.4119672633907798,0.0118621935246749,0.0113167676765313,0.0064171610508044,0.3417979797182393,0.320037656474143,0.0584224106444807,1.0,0.4429398271853096,0.3569691880048242,0.1545179776172711,0.9486898499138195,0.0,0.5333918215885001,0.0061313553995079,0.0258894014028364,0.8546104695041415,0.0088432731222457,0.0056585322843669,0.1191699825629782,0.0140064392381388,0.0060459814369954,0.0348049635446092,0.488021221959151,0.0,CC(C=O)Cc1ccc(C(C)(C)C)cc1,2,2.1672812,CC(C=O)Cc1ccc(C(C)(C)C)cc1
10648,0.5760859927626776,0.7111065339739914,0.037126625626002,0.1184610203720964,0.3808624148353742,0.0356930943030305,0.1356451970212666,0.0302320981450688,0.3472551903006071,0.4818257231872959,0.0103079165089854,1.0,0.7625734103929558,0.3634514796860536,0.1861957380876789,0.8493752662825479,0.0119114438038247,0.5443689189028142,0.0427722203265027,0.0308318529378149,0.8568880205421101,0.0,0.042597934289418,0.017975128871139,0.011514283189158,0.0,0.1745016954748735,0.4876654707919263,0.26440655915436,CNC(=O)O/N=C(/C)SCC(N)=O,1,3.559,CNC(=O)ON=C(C)SCC(N)=O
6362,0.5815912834668653,0.7442769590184998,0.0363388032225499,0.3341802158459698,0.3909144517515953,0.012180793724421,0.010733439623409,0.015115935560684,0.3472935190756028,0.451992634144074,9.134120781371808e-05,1.0,0.7422968854257198,0.3573417968703888,0.2855148226049688,0.950750383189688,0.0048868076169572,0.5244436266540877,0.0329699538442197,0.0530777646239325,0.9952010633817686,0.035789035019751,0.0374212032422607,0.0832281087273516,0.0406773778846502,0.0158667280721765,0.0349598037095891,0.4852872451070122,0.2920820797564757,O=c1[nH]c2ccc([N+](=O)[O-])cc2[nH]1,3,1.4572309490000002,O=c1[nH]c2ccc([N+](=O)[O-])cc2[nH]1
3694,0.5769657021501022,0.7078144474489299,0.0198301629090045,0.3347966869045891,0.2677615743295912,0.0235816948864559,0.0052547899951482,0.013284044807376,0.3252546953454602,0.4207768819988887,0.0095658209163945,1.0,0.6952559932403728,0.3622153615300229,0.2064596892610525,0.9748754275259958,0.0059250464290919,0.4066727778857407,0.0179917745730141,0.0,0.8565144610470956,0.0,0.0173865233084092,0.0182557251738753,,0.0,0.0348405845986772,0.4879505031980862,0.1513938060383912,COC(=O)CC#N,2,1.655978128,COC(=O)CC#N
11759,0.439428812696192,0.7621084202836448,0.008008867950672,0.2868283811320845,0.3579782619818704,0.0126340903972739,0.0661765503301202,0.0052246875684245,0.3542251174618501,0.3859937017102759,9.134120781371808e-05,1.0,0.6773267710175535,0.3574494002642306,0.465133191278917,0.9504008074285932,0.0,0.6365925344875142,0.0072663924857671,0.0265388823119662,0.7122077086927586,0.0199388664451215,0.0289668010376395,0.0392661070671372,0.088255949006193,0.0039269801364354,0.2040281878281299,0.4883122340413158,0.0,Oc1cc(Cl)c(Cl)c(Cl)c1Cl,1,3.219159603,Oc1cc(Cl)c(Cl)c(Cl)c1Cl
12340,0.9956563250293412,0.9389108258566145,0.014184762168689,0.2668257987341174,0.4720067662158063,0.0234964428933982,0.0115189709763786,0.0293090664417496,0.3546964927971395,0.3592318925084267,0.0085390544487978,1.0,0.6182882037550533,0.3569109233743292,0.2554488511594232,0.9484088134348864,0.0056825382207575,0.5063140597117963,0.0128697401267936,0.1016479659436128,0.9951924375950544,0.0937348093008138,0.0262191789539926,0.2169785936004773,0.0540394116935326,0.0427845253200288,0.060828776599055,0.413259602926976,0.1348348313704041,OC1(c2ccc(F)cc2)c2ccccc2C2=NCCN21,1,3.127576109,OC1(c2ccc(F)cc2)c2ccccc2C2=NCCN21
11802,0.4399793196248349,0.7033542773827762,0.011662938696332,0.288935864173692,0.2666720494210046,0.0243535917590549,0.0053071796913397,0.0247526921573888,0.3524214474120872,0.2858596774115755,0.0295314241124171,1.0,0.4939009570035041,0.3624459531156798,0.0904417643839736,0.9752610136798104,0.0,0.4961631061409259,0.0105817065067078,0.0289035036829259,0.8532391420903215,0.0,0.0118920475698645,0.0149057371868254,,0.0,0.034757117834108,0.4882129080506887,0.0,CCOCC(C)O,2,1.374202428,CCOCC(C)O
10632,0.576816375907957,0.7200243693264325,0.0311724301747857,0.1184575904089956,0.4358859879611073,0.0117035302354748,0.1356452819426834,0.0101390340728975,0.3544872727607335,0.4363378170540439,0.0262129916839381,1.0,0.6961635016564469,0.3583611162236862,0.2386595268918439,0.8493585095150576,0.0,0.2508408350642185,0.0373700184982309,0.1009545200515527,0.9951922368790056,0.0286992689540778,0.0387789925734448,0.0920236173766621,0.0299713482818298,0.0091875655461438,0.1745016969516513,0.4876996032520839,0.2894126550053597,Cc1cc(SCc2ccc[n+]([O-])c2)nc(N)n1,2,1.948,Cc1cc(SCc2ccc[n+]([O-])c2)nc(N)n1
2827,0.4422955695279007,0.7070110674900838,0.0140659949721886,0.2867628874759446,0.3327143809122252,0.0353011962482369,0.0059423286268486,0.0261332512556642,0.3473185783165001,0.3914834114390455,0.0390059038209979,1.0,0.5249311953998944,0.3618789838965161,0.1192457734740852,0.9725714397209904,0.0,0.4100905229779008,0.0127619834413893,0.0894828404186997,0.85653237753433,0.0,0.0181399418617229,0.0277427029091172,0.0036267719411177,0.0,0.0348413730192669,0.4879387201678882,0.0,COC(C)CCOC(C)=O,2,1.540623687,COC(C)CCOC(C)=O
890,0.5747169442232567,0.7427518667032855,0.005103030542964,0.2850368283428457,0.4031644292272408,0.0,0.0115921521243994,0.0051008047451051,0.3530575061087954,0.33826877830894,0.029998971518738,1.0,0.4591856450690206,0.3566424881280824,0.1928401200423676,0.9472399946897028,0.0,0.5175103543236241,0.0046299455828738,0.0484729743787508,0.7167321076335694,0.0230495558237507,0.0068639851144405,0.1441600919942737,0.0349164124699611,0.0101017490821426,0.0175683431408896,0.5354240456512757,0.0922869816823718,CC(C)Cc1ccc2ccccc2n1,2,2.25920493,CC(C)Cc1ccc2ccccc2n1
2212,0.5736914026289515,0.7399113542389242,0.0084166353253231,0.2865313183637003,0.3868201916899745,0.011719501361781,0.0109583055191975,0.0204817560767915,0.3524339989264691,0.3303990040489135,0.0286976568648714,1.0,0.5152398226518565,0.3572329316276654,0.1487134097944278,0.9499415545839124,0.0,0.3752830784235085,0.0076363571056554,0.0264315859727644,0.8535888570935868,0.0103605389184842,0.0124375176407857,0.0921160064967461,0.0239506741958061,0.0060459814369954,0.0347571698327814,0.4882212397573545,0.0889088584048556,CNC(C)Cc1ccccc1OC,2,2.454150111,CNC(C)Cc1ccccc1OC
1240,0.5737014068894208,0.7521936955436354,0.0151744888061917,0.119131910186514,0.4125843871593204,0.0235816948864559,0.1356644314910801,0.0196703903105763,0.3490080718911638,0.4636108822688921,0.0277482026646801,1.0,0.6306314943192556,0.3570073137299838,0.1929087692144876,0.8489772960275895,0.006048062309157,0.4619246829664504,0.022855192974264,0.0522484039560322,0.8566156596888724,0.0166750357136659,0.0247867292767953,0.0724151759593916,0.0635546184823383,0.0045344860777466,0.1745026069418453,0.4879539892360397,0.0770298796789031,CNC(=O)Oc1cc(C)c(SC)c(C)c1,0,3.773002654,CNC(=O)Oc1cc(C)c(SC)c(C)c1
12104,0.5759533009144435,0.7461136224854726,0.0217660682119598,0.0575539883990606,0.4759553233719678,0.0112639860736859,0.1356889775234516,0.0289901131641142,0.3529552203074749,0.4235610703842718,0.0161889457900842,1.0,0.6273839565223714,0.3572513471514187,0.229494158893145,0.8488076894467157,0.0110929921398446,0.2714305915157069,0.0197482085451051,0.1597750366409747,0.9948843279078796,0.0477040413872374,0.0335690250992588,0.1654430119502341,0.0498921091462216,0.0272788334390237,0.1745082554049367,0.488355680688162,0.1834549126045208,CN(C)c1ccccc1C[S+]([O-])c1nc2ccccc2[nH]1,2,2.362306993,CN(C)c1ccccc1C[S+]([O-])c1nc2ccccc2[nH]1
2823,0.4434078759916349,0.9410171330401756,0.0215245749124091,0.0322100917340498,0.4838647222560333,0.0320905086442613,0.1359166981473497,0.013174307200049,0.3457480008486709,0.451518467889567,0.0845950809161654,1.0,0.544125956082243,0.3558468820195651,0.1836111216556178,0.8461912223647757,0.0100431069485116,0.5581192037301157,0.0225391066970779,0.0235634225427433,0.8550258626317856,0.0247153989368257,0.024045382616841,0.2445040952007576,0.0668855020008918,0.0097704595929938,0.1745516932283976,0.4879633468795156,0.0,CCCCc1ccc2c(S(=O)(=O)O)cc(CCCC)cc2c1,2,2.408855684,CCCCc1ccc2c(S(=O)(=O)O)cc(CCCC)cc2c1
3997,0.4423091831066781,0.7440999062843501,0.0140659949721886,0.2922906886407321,0.433537539387435,0.0353011962482369,0.0661215344612378,0.018946063281924,0.3490901542676765,0.4562655342138305,0.0295314241124171,1.0,0.6817870499137922,0.3574547940867843,0.2690856204574057,0.9505819751250628,0.0059250464290919,0.3955458156734062,0.0127619834413893,0.0265388823119662,0.8565713433001644,0.0181055276248427,0.0364662006644135,0.0988062179421008,0.0673610030641441,0.0045344860777466,0.2040193848087343,0.4879380543503617,0.0,CC(C)OC(=O)COc1cc(Cl)c(Cl)cc1Cl,1,2.778976649,CC(C)OC(=O)COc1cc(Cl)c(Cl)cc1Cl
1301,0.4423411913867892,0.7535071498823388,0.0171697777073972,0.2289928970911284,0.5696237196010426,0.0354438884111308,0.2091796529523047,0.0119430526340635,0.3489167024681311,0.4240857009736204,0.0365050688569554,1.0,0.5199308156802062,0.35660572962218,0.2772313928855877,0.9468268313615076,0.0117990747112911,0.4455359678891694,0.0155780248199565,0.045456462793207,0.8566755673084171,0.0672989483968738,0.0246195643229496,0.6269987431189987,0.2789599826444224,0.0364592637582459,0.5908965451605693,0.487913182816041,0.0,O=C1Oc2ccccc2C(=O)C1C1CC(c2ccc(-c3ccc(Br)cc3)cc2)Cc2ccccc21,0,6.417825296,O=C1Oc2ccccc2C(=O)C1C1CC(c2ccc(-c3ccc(Br)cc3)cc2)Cc2ccccc21
5005,0.4394276896803613,0.7394737132771761,0.008008867950672,0.3235836645744455,0.3209322736647308,0.0126340903972739,0.0109536467121883,0.0052246875684245,0.3526891690997299,0.3295027118657436,0.0197823962175663,1.0,0.4817984274499101,0.3572287563900498,0.1798932246084694,0.9499126375522624,0.0,0.6146985934670769,0.0072663924857671,0.0,0.7122057255036559,0.0125062767852494,0.0058371831481013,0.0732731466857112,0.0145070877644708,0.0060459814369954,0.0347353852784487,0.4883122426055338,0.0,CCc1ccccc1O,3,0.888296822,CCc1ccccc1O
1559,0.5815991541766927,0.9390756129396024,0.0490152219956847,0.0290005858213316,0.6294836137017406,0.0694413628345733,0.1357860362054819,0.0855910751059448,0.3472155188417906,0.4436222580469127,0.0669556247560706,0.823849754368411,0.6150020513283995,0.3570350814162246,0.2034333468403926,0.8682690904707796,0.0298423629444212,0.4160150014237826,0.0479948276791005,0.2957254287531279,0.995203195142563,0.0624597131791574,0.0793843617461536,0.4699479387808397,0.1820421404004215,0.0471144146448353,0.165080985287475,0.4852828594394366,0.1067115331792752,CC1=NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C(c2cccc([N+](=O)[O-])c2)C1P1(=O)OCC(C)(C)CO1,1,3.557775631,CC1=NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C(c2cccc([N+](=O)[O-])c2)C1P1(=O)OCC(C)(C)CO1
8583,0.4425681893509674,0.7073332274602008,0.0295334428630812,0.2979635544740145,0.4741981005545111,0.0489925678438977,0.007416839750909,0.0224553625521826,0.3468281023860788,0.3963328570559091,0.1516830165451077,1.0,0.4813937836760906,0.3609024319963793,0.1172174662388172,0.967916904460636,0.0118500928581839,0.5795569696559089,0.02679549577055,0.0561790697707233,0.8558312328950893,0.0,0.0224748634385097,0.0607428752118656,0.0008533581037924,0.0,0.0348564104043355,0.4878636938192685,0.0,O=C(O)CCCCCCCCCCCCCCCCC(=O)O,3,1.7016241980000002,O=C(O)CCCCCCCCCCCCCCCCC(=O)O
8791,0.4394235959827748,0.7042773085897863,0.008008867950672,0.287024292661851,0.3133655797735308,0.0126340903972739,0.0084811348076372,0.0113950958760366,0.3418098843577796,0.2669453964661847,0.0572127676455688,1.0,0.4379473440926377,0.3594906429191611,0.1026018572902611,0.9609831412091218,0.0,0.675901569057834,0.0072663924857671,0.0,0.7113025498892251,0.0,0.0057190709954536,0.0341831316257422,,0.0,0.0347353303065931,0.4883122895387732,0.0,C=CC(O)CCCCC,1,2.698005713,C=CC(O)CCCCC
3184,0.5747149559335998,0.9363688326424192,0.0316316633345869,0.2687778050901021,0.4959882120852423,0.0471633897729119,0.0660274296842924,0.0560769515205624,0.3489166248149688,0.4080598263596077,0.0287893285198262,1.0,0.6711138520976218,0.3574603082480209,0.1910427328600958,0.9509035459022424,0.0174093012100928,0.3935011367202511,0.0286991972126937,0.0792362395844009,0.8559019632743308,0.0188507852378826,0.0512923022190741,0.1004780166883525,0.0215683802248714,0.0159805426828953,0.2040017878923997,0.4879712866998206,0.160764649900468,CC(C)(Oc1ccc(Cl)cc1)C(=O)NC(=O)NCN1CCOCC1,2,1.949172805,CC(C)(Oc1ccc(Cl)cc1)C(=O)NC(=O)NCN1CCOCC1
3760,0.1278262067943854,0.9363968335430264,0.0,0.2452656696818793,0.3164778794802535,0.0,0.1355731249130832,0.0048612694010388,0.3524333037061455,0.2241569421117997,0.0676533411501835,1.0,0.4232143842294713,0.3599015989230171,0.1015233425345339,0.850729333844587,0.0,0.6778076985054196,0.0139365313122968,0.0207670701090875,0.5716058457465057,0.0,0.0055372107597371,,,0.0,0.1744982633966318,0.7900490922282957,0.0,CC(C)(C)CC(C)(C)S,1,3.449238014,CC(C)(C)CC(C)(C)S
10230,0.4435271610819966,0.7663383801151639,0.0199687246382549,0.2780845217506422,0.4869593690432137,0.0235625903194555,0.0119422442743041,0.0052246875684245,0.34909629931662,0.4705967336221447,0.0372471644495463,1.0,0.5122865029449145,0.3565765388755323,0.2473944465099567,0.9465963462461509,0.0055838759325439,0.407006185851484,0.0181174907059858,0.0258894014028364,0.8580259771829231,0.0466501927272756,0.0187490426842344,0.3199630425829779,0.1806189509641986,0.0259759342942828,0.0348848004637255,0.4877736669370652,0.0,O=c1oc2ccccc2c(O)c1C1CCCc2ccccc21,0,4.248395385,O=c1oc2ccccc2c(O)c1C1CCCc2ccccc21
8976,0.4423437777726882,0.9392126241565436,0.0300837308735327,0.2181284191831363,0.5377059417856395,0.0605693770427848,0.4201486054835806,0.0164210811358595,0.349104152095692,0.4316732770488971,0.0083561779174827,1.0,0.6603707996275184,0.3566770061372906,0.438488297011989,0.8650954498090896,0.0114845687697843,0.4165272520387013,0.0272947684129236,0.024338748829441,0.8566420860068591,0.0997268543515033,0.0551632110392099,0.2627487499780239,0.3607673544949805,0.030910299310456,0.9999825397046442,0.4879247112798315,0.0,O=C1OC2(c3ccccc31)c1cc(I)c(O)c(I)c1Oc1c2cc(I)c(O)c1I,2,2.48376762,O=C1OC2(c3ccccc31)c1cc(I)c(O)c(I)c1Oc1c2cc(I)c(O)c1I
7755,0.4394214992457219,0.5230539225492457,0.008008867950672,0.3184431930201991,0.2654883583347613,0.0126340903972739,0.0087225743241764,0.0119034857091006,0.3524256089843601,0.2634323175615861,0.0292568759261472,1.0,0.4549299252087643,0.3592615283363521,0.1050752565993124,0.959883227509536,0.0,0.6634280141496447,0.0072663924857671,0.0,0.7110143303819757,0.0,0.0056505834416551,,,0.0,0.0347352966749652,0.4883123055548891,0.0,CCC/C=C/CO,2,1.4566306080000002,CCCC=CCO
9689,0.44281747458879,0.9378665035117674,0.0177200657178487,0.0307399787866643,0.472087694457542,0.0448711045117825,0.1357305743883639,0.0134201716986649,0.3515661817869886,0.5705609660117503,0.0205244918101572,0.8244508724644652,0.7547062181831445,0.3571032283236853,0.2799249473581002,0.8698213421541933,0.007764696462892,0.4733795655185269,0.0196009410750525,0.0682843501770841,0.8551127396779368,0.0154168328399009,0.0560659292610776,0.1101692931931604,0.0668855020008918,0.0052359735152472,0.2040305109273126,0.4881069306588084,0.0,CCOP(=O)(OCC)OC(=C(Cl)Cl)c1cc(Cl)cc(Cl)c1,0,4.294486067,CCOP(=O)(OCC)OC(=C(Cl)Cl)c1cc(Cl)cc(Cl)c1
1528,0.5752270432618884,0.7656393392359667,0.0489914685563847,0.3187801530967825,0.5401652836231188,0.0593109676233746,0.0109205564500343,0.0973519179214958,0.3485311288931102,0.4318853459118129,9.134120781371808e-05,1.0,0.6677877025174018,0.3573862050981477,0.225554840953764,0.9508132901253968,0.0290708757132079,0.4941936183855331,0.0444496327292972,0.2093298664563306,0.8564313767918192,0.0560844934615485,0.0630963154515086,0.1118264882441475,0.3374354394295128,0.0186942027801606,0.0348451268742156,0.4879648168435446,0.2114105960987151,CN(C)C(=O)c1cc(C(=O)N(C)C)c2c(n1)C(=O)C(=O)c1cc(C(=O)N(C)C)[nH]c1-2,3,1.739222025,CN(C)C(=O)c1cc(C(=O)N(C)C)c2c(n1)C(=O)C(=O)c1cc(C(=O)N(C)C)[nH]c1-2
9610,0.4422715279703286,0.7543404188223946,0.0227755893822126,0.3209498348661568,0.4379311511718865,0.0371303743192227,0.0119192866881464,0.0164210811358595,0.3473536152933146,0.4234484154942174,0.0098403691026644,1.0,0.5348602682304017,0.3565056018099723,0.2457421634448269,0.9464068612695395,0.0059250464290919,0.5830150252846915,0.0206641403710421,0.0,0.8556593338074442,0.0178692863645086,0.0171726890143096,0.2141013118609797,0.0823457121221682,0.012091962873991,0.0348401290756579,0.4879408895075765,0.0,O=C(O)c1ccccc1-c1ccccc1CO,3,1.545491721,O=C(O)c1ccccc1-c1ccccc1CO
1390,0.4422710330554398,0.9379368511323332,0.0104119242265286,0.2565386304624436,0.4741185068116748,0.0235816948864559,0.0114487640695737,0.0060968568336358,0.349089240551674,0.3986955783843726,0.0711398209096949,1.0,0.4654935988307308,0.3568529521721356,0.1635929227750258,0.9481177605917932,0.0,0.4159512364812467,0.0094466694204486,0.0,0.8565210024305728,0.1469526895002232,0.0125426338164628,0.1416240295168459,0.0854742184587049,0.1588138797951931,0.0348393144587459,0.4879542372184414,0.0,CC(C)=CC1C(C(=O)OCc2ccc(C)cc2C)C1(C)C,3,1.456952332,CC(C)=CC1C(C(=O)OCc2ccc(C)cc2C)C1(C)C
9703,0.5741374149108489,0.7481724180986769,0.0116946099487321,0.2760892914077331,0.5086749648674498,0.0235816948864559,0.0115788555731781,0.0375768894484511,0.3491607733423719,0.4009886755229688,0.1118333591192814,1.0,0.4977103936712234,0.356860662988848,0.161010833484517,0.948156510444544,0.0,0.4127347299588726,0.0106104416228156,0.0572634389105794,0.8565502585402841,0.0559806458707313,0.0196965140204359,0.3332973412248686,0.1070081729675076,0.0674918236217493,0.0348393512237398,0.4879541161962889,0.0526309215258797,CN1CCC(OC(=O)C2CCc3cc(C4CCCCC4)ccc32)CC1,2,2.7759883210000003,CN1CCC(OC(=O)C2CCc3cc(C4CCCCC4)ccc32)CC1
3213,0.5745843985534183,0.756656023319288,0.0281438666640273,0.1158019426296555,0.5063040407858829,0.0237243870493498,0.1357578363822378,0.0164266807945293,0.3488890061469483,0.3974381324389596,0.0103079165089854,1.0,0.709564084939443,0.3572657574724966,0.2880062520224435,0.8480394659965359,0.0,0.5590804266912718,0.0356782385373825,0.0711924829026316,0.8558242507962482,0.0437967548645219,0.0446322107298634,0.2010731695334521,0.122602563803155,0.0428309631950246,0.2040017904179291,0.4879708783713171,0.152000736881782,Cc1nsc(NC(=O)c2ccccc2)c1C(=O)Nc1ccc(Cl)cc1,2,2.0932453630000003,Cc1nsc(NC(=O)c2ccccc2)c1C(=O)Nc1ccc(Cl)cc1
8532,0.4421523223333305,0.7078339707376736,0.0140659949721886,0.0546686264676824,0.5179492902776822,0.0336788742236962,0.1356943953010566,0.0134201716986649,0.3491176635794739,0.5171116687892582,0.2100140859817748,1.0,0.4632341036007011,0.3609926116502337,0.1015145465633702,0.8703343543770791,0.0081936662536493,0.5404576726697038,0.0211921481295235,0.0,0.8545659146486814,0.0,0.0260569990821956,,,0.0,0.1650763828864096,0.4881258368267712,0.0,CCCCCCCCCCCCO[PH](=O)OCCCCCCCCCCCC,3,1.621843834,CCCCCCCCCCCCO[PH](=O)OCCCCCCCCCCCC
2682,0.5743379547243446,0.7521485756563772,0.002565371444407,0.1188471659060984,0.4775380628692035,0.0,0.135645793050142,0.0324965859004493,0.3529452172408728,0.3371747181343983,0.0240132426254404,1.0,0.591145118037869,0.3574195450524493,0.2259758959044369,0.8492506732672399,0.0,0.4943297694586689,0.0114150248738348,0.093437622165546,0.7138237889263249,0.0371736946416359,0.0270876675801575,0.2181424498293991,0.0628104440521866,0.0187328758866676,0.2040017886723708,0.5355103800985465,0.1274950273437545,CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21,1,3.143782265,CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
7761,0.5957707226550168,0.7634298341601934,0.0578752548546091,0.3240677304879085,0.4693442401863508,0.0360810888106231,0.0107163592636807,0.0249415534342988,0.3468509031738994,0.5082982971375283,0.0098403691026644,1.0,0.7612533702796,0.3573893818166287,0.3125424478133184,0.9508366860580468,0.0267116079151411,0.4007520974774352,0.0525098327975431,0.0265388823119662,0.9953584327983644,0.0492815911904592,0.0701496606079317,0.1032625332806842,0.0914715244990781,0.0168366499899104,0.0349815023047689,0.4852275401811212,0.324801249729834,O=c1[nH]nc2n1-c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC2,2,1.878839269,O=c1[nH]nc2n1-c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC2
12191,0.5747674111482459,0.934979459567332,0.0,0.2633445179495677,0.4937210937621128,0.011091493833384,0.0114108991302389,0.0259675627741711,0.3524241317326516,0.3745475641674349,0.1344011248444428,1.0,0.4039165086900684,0.3568672626110468,0.1127328377432554,0.948196564335651,0.0,0.5195111574979847,0.0,0.024338748829441,0.5934094684721384,0.0144410045370474,0.007031815537949,0.1269813129831632,0.0239506741958061,0.0052359735152472,0.0175720277689939,0.5354106994162213,0.0551503626838052,CCCCCCCCCCCCc1ccc(C)c(C[N+](C)(C)C)c1,1,2.9319674210000004,CCCCCCCCCCCCc1ccc(C)c(C[N+](C)(C)C)c1
3835,0.5886714919755807,0.7431837829460549,0.0223757398206615,0.223142436763689,0.4154975432506111,0.0118621935246749,0.2091794464830554,0.0229698767712103,0.3489163229610704,0.3909668191967019,0.0072142556048614,1.0,0.712742524374197,0.3574514773069512,0.2907654679287866,0.9510930558585956,0.004791383437122,0.5410178497980203,0.0203013595301808,0.0,0.8556533171392634,0.0226520656457604,0.0316654499401216,0.0945415927769249,0.0456588129002588,0.0106088868825269,0.5908965425207313,0.4880207066940873,0.2504154268614472,N=C1C=NN(c2ccccc2)C(=O)C1Br,3,1.495622685,N=C1C=NN(c2ccccc2)C(=O)C1Br
2629,0.5749345022686041,0.7460143509589539,0.0233140006730141,0.3351395614251361,0.4559003954407656,0.0362157852837298,0.0111598243744692,0.0247284037155184,0.3473529106885936,0.4284217203199508,9.134120781371808e-05,1.0,0.5910517285854273,0.357227290762816,0.246426421491785,0.9499887956950678,0.0059250464290919,0.3759672540665909,0.0211526373448752,0.051526116744187,0.8556736084132466,0.0197704806794818,0.0245110540178431,0.1792032768367883,0.0556857392195269,0.012091962873991,0.0348406444295778,0.4879375965587388,0.0676195965616999,COc1ccccc1/C=N/c1ccccc1C(=O)O,2,2.231,COc1ccccc1C=Nc1ccccc1C(=O)O
4083,0.5732448772930703,0.7069586131441568,0.0250677962746689,0.3017660769773709,0.3318543912398896,0.0244962839219488,0.0066454943269503,0.017874965327617,0.3473368216284622,0.3931976682662884,0.0474637397507181,1.0,0.5586734938771327,0.361293932381575,0.1104729819826971,0.9697878192808552,0.0059250464290919,0.5803294710091055,0.0227438443993462,0.0280895348853616,0.8556536961916834,0.0,0.0168979363049079,0.0258710025613917,,0.0,0.0348385451555068,0.4879529642040372,0.106683360521427,NCCCCCCC(=O)O,3,1.207730089,NCCCCCCC(=O)O
3018,0.5739602764780394,0.9422876821356096,0.0295651141154813,0.0312203877901298,0.4547257865704619,0.0453228064925242,0.1359127576477449,0.0373524651545536,0.3465435198190464,0.4258831395559979,0.0466971620818418,1.0,0.6420013320651001,0.3572647092299593,0.1825536853384351,0.846398759048112,0.0158740208224964,0.5361084799501088,0.0298342342989529,0.0572634389105794,0.8557368424043544,0.0078926759647591,0.0375456724811164,0.1012028747727282,0.0190096627068851,0.0060459814369954,0.1745499582800314,0.4878745270722688,0.0709121172202239,CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1,2,2.250196342,CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1
13132,0.4399564786287864,0.7381872504313857,0.032035471802688,0.2268444927376994,0.3686470853775569,0.0505363615890956,0.2092159288825673,0.0561688730271046,0.3524252994539283,0.3430038609370636,0.0361190704168532,1.0,0.6739850956327992,0.3613841538501393,0.190349779744424,0.9697263240372002,0.0242348363867545,0.6890759789159437,0.0290655699430685,0.0466356948925825,0.7118466959206241,0.0,0.034179012472321,0.0466574788514509,0.0575264994862477,0.0,0.5909052746041398,0.488257843833054,0.0,O[C@@H]([C@H](O)[C@@H](O)CBr)[C@@H](O)CBr,2,2.312,OC(CBr)C(O)C(O)C(O)CBr
5604,0.5739659665527819,0.9349784806424914,0.0147983926839406,0.1176229357703948,0.4278033789546731,0.0237243870493498,0.1355942533168845,0.0195161920619675,0.3489242325067523,0.4036472369130589,0.0047019124226046,1.0,0.8408252261325836,0.3570662153158412,0.409264782919279,0.8507694751001781,0.0148281640904599,0.5504050870531527,0.0225139634704836,0.052269260646247,0.8558485862899036,0.0541183417236946,0.0425186458210756,0.0887033161588275,0.0615483608011545,0.0254889786194591,0.2040281981762614,0.4879716171930648,0.0857958455474729,O=C1c2ccccc2C(=O)N1SC(Cl)(Cl)Cl,2,1.932412263,O=C1c2ccccc2C(=O)N1SC(Cl)(Cl)Cl
11265,0.441392020108875,0.7042786651472563,0.0067578534808685,0.2844779253136439,0.3652811890157224,0.0118621935246749,0.0072881887446706,0.0064171610508044,0.3418094382915121,0.3164345526177488,0.0868458497702233,1.0,0.4219174326533594,0.3607937632785801,0.1005285666929681,0.9673180471495764,0.0,0.5332992553111446,0.0061313553995079,0.0258894014028364,0.854610127659677,0.0,0.0056445065364494,0.0355770767968034,,0.0,0.0348049552954726,0.4880212453316866,0.0,CCCCCCCCC(C)C=O,2,1.602713342,CCCCCCCCC(C)C=O
11126,0.4422903773870656,0.7440856265209582,0.0184207921772006,0.292291128647507,0.3999112967281644,0.0362157852837298,0.0661213229283279,0.0179377671254238,0.3473024913662979,0.458390951937886,9.134120781371808e-05,1.0,0.7299620361471288,0.3574547940654503,0.3516564493422618,0.9505819747818794,0.0124829422817768,0.395802855942531,0.0167130619062157,0.0265388823119662,0.8556747553894094,0.0181055276248427,0.035424041865663,0.0957972999722395,0.0562755487149115,0.0045344860777466,0.2040193814005242,0.487937044529269,0.0,O=C(O)COc1cc(Cl)c(Cl)cc1Cl,1,2.833332439,O=C(O)COc1cc(Cl)c(Cl)cc1Cl
1592,0.5734189470960918,0.9356420582456836,0.0414259981393139,0.2536042806671427,0.4317611158472465,0.0471633897729119,0.0078336232357145,0.0257393021674887,0.3468281064868617,0.4653543551732449,0.0584224106444807,1.0,0.5992065665343869,0.3602083435712445,0.1270521164683397,0.9644909721854183,0.0120961246183141,0.4292618256813963,0.0375855318690396,0.0236892679203112,0.8568355837909527,0.0,0.0354884045735735,0.0391450452989252,0.0024178479607451,0.0,0.0348579454153214,0.4878625821141064,0.1246437314031827,CCCCC(CC)(COC(N)=O)COC(N)=O,2,2.570618765,CCCCC(CC)(COC(N)=O)COC(N)=O
3533,0.5735985864801181,0.5174810295839289,0.004762564579663,0.298233719938429,0.5357574955012001,0.0,0.0077841293036369,0.0132945681030514,0.3524254231372971,0.2139258974427006,0.2668609642332601,1.0,0.3828674201227106,0.3609330684873153,0.0897387900593261,0.9680802921358316,0.0,0.6576860268914733,0.0043210430847147,0.0,0.5697743389779941,0.0,0.0066452048209421,,,0.0,0.0174591342717496,0.5356918362935865,0.0403495617978904,CCCCCCCCCCCCCCCNCCCCCCCCCCCCCCC,2,2.097248383,CCCCCCCCCCCCCCCNCCCCCCCCCCCCCCC
4484,0.5769771025541164,0.9366441055002552,0.0107009244046794,0.262606677136726,0.5177917437551472,0.0,0.0126090504533578,0.0248638098914518,0.3253874891917123,0.3369956398584349,0.0686389859456524,1.0,0.4555954801494544,0.3558336511527635,0.1751152902907281,0.9431406096584932,0.0053748415262029,0.503074597583858,0.0097088773549325,0.0858951583658691,0.7231026287075826,0.0208601163312768,0.013057056219673,0.2263122781023674,0.0325968779617122,0.0112819549522427,0.0177829845338367,0.5348755632937359,0.0910277178804546,CC(C)=CCN(CC=C(C)C)CCC(C)(C#N)c1cccc2ccccc12,2,2.65386949,CC(C)=CCN(CC=C(C)C)CCC(C)(C#N)c1cccc2ccccc12
10893,0.4426381147756013,0.9363655853399216,0.0288327164037292,0.2554786356335128,0.5385295771308399,0.0597974801701858,0.010720133178631,0.035804475323907,0.3488798054541794,0.40110902473596,0.1350418928719373,1.0,0.497534197234954,0.3576020187675075,0.1509773184613158,0.9517809812873402,0.0114335506228915,0.4118301354209412,0.0261597313266643,0.0539789362881981,0.8568713689862627,0.0454146168971577,0.0309820742597959,0.3178126802556736,0.1797805744083055,0.0229363917238736,0.0348606477027326,0.4878635211273882,0.0,CCC(C)(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21,2,1.97458495,CCC(C)(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21
3310,0.5759851445457562,0.7297667037769248,0.0165442704724954,0.2896842291724831,0.357177034134059,0.0118621935246749,0.0066579323488438,0.0177070527018509,0.3491065331119833,0.3686458661478992,0.0402155468199098,1.0,0.593374546384059,0.3611587447872245,0.1651732021519996,0.9695290416742698,0.0,0.5197302346705174,0.0150105062768269,0.0508766358350572,0.8556513479221945,0.0154168328399009,0.0190769650556315,0.0277427029091172,0.0426752498792811,0.0038476390257247,0.0348051264772703,0.4880208123932555,0.2266495019453743,CC1=NC(C(C)C)=NC(=O)C1,2,1.751042328,CC1=NC(C(C)C)=NC(=O)C1
3092,0.4422692108477248,0.7134906523978352,0.0104119242265286,0.3424764579245236,0.3145002426748513,0.0235816948864559,0.0094297395629864,0.0127756549743119,0.3491145571167669,0.411760911848812,0.0307410671113289,1.0,0.511553798562162,0.3585836229617305,0.1359822208111756,0.9565160349388434,0.0,0.4136019899366649,0.0094466694204486,0.0265811120099755,0.8565193252783485,0.0,0.0120745361582585,0.0307023477131375,0.0072535438822354,0.0,0.0348392561282633,0.487954410794903,0.0,CCOC(=O)C=C(C)C,3,1.107746345,CCOC(=O)C=C(C)C
3124,0.574110333003419,0.9365797833554844,0.0285793463845285,0.2179594293007627,0.3690820422405154,0.0237243870493498,0.2091794678863627,0.0165021466937542,0.3472507081605813,0.402616686810053,0.0458542700317757,1.0,0.6911288752980282,0.360843314038919,0.1691562108103817,0.966563909835486,0.0102785940558585,0.5574004004840678,0.0259298503978017,0.0,0.8558274576973708,0.0,0.0290778882274306,0.0182557251738753,0.0072535438822354,0.0,0.5908965421796676,0.4879712276051547,0.1880441623857324,CCC(Br)(CC)C(=O)NC(N)=O,1,2.8752389760000003,CCC(Br)(CC)C(=O)NC(N)=O
3156,0.5756275930124046,0.7397120497722276,0.0061758942180169,0.2928133317693808,0.4472441443612119,0.0,0.0660856983632125,0.0241469542906377,0.3526405214026659,0.3427739435002856,0.0482058353433089,1.0,0.581879454895872,0.3574446945397937,0.2050432794489861,0.950764143153567,0.0,0.477776310237537,0.0056033476410265,0.085352973795941,0.7186161726435475,0.0307832033890681,0.0259010553624535,0.1384459588995475,0.0349164124699611,0.0250985545021382,0.2040106043773273,0.5352824425696069,0.148677109991849,CCCCN1CCCC1=Nc1ccc(Cl)c(Cl)c1,2,1.970877091,CCCCN1CCCC1=Nc1ccc(Cl)c(Cl)c1
125,0.5751395981557466,0.9367600615569076,0.023302123953364,0.2508701157562786,0.424865029399747,0.0237243870493498,0.0087163520432839,0.0250784180014707,0.34114483176977,0.3596032186262793,0.0680797668843766,1.0,0.5833268073661662,0.3594333485302074,0.1620913307778862,0.9607714542352888,0.0,0.5533856857435823,0.0211418616763348,0.0,0.855874530274956,0.0198032433030902,0.0243249057073739,0.0365871226945093,,0.0111071771362334,0.0348152134025156,0.4879687195446632,0.1521680761910054,CC1(C)CC(N=C=O)CC(C)(CN=C=O)C1,2,1.960595444,CC1(C)CC(N=C=O)CC(C)(CN=C=O)C1
8336,0.9956565707313894,0.9598781125748036,0.0559631029909538,0.0312681969609514,0.5528723448777747,0.1065552029227903,0.1357457503875472,0.0562142339109075,0.3487820187318017,0.5317971987537552,0.0942755021861531,0.774604060998149,0.6275523393606183,0.357577192922637,0.1862032925040136,0.8696074276005333,0.0656796865928777,0.5323941167457455,0.0542985937752554,0.0732679372434588,0.9951929659260474,0.110804599925244,0.0596752458551038,0.2258407484488249,0.0848822163607526,0.0747678556158967,0.1650846362404194,0.4132593742342375,0.0,CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COP(=O)(O)O,2,2.400887904,CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COP(=O)(O)O
12430,0.5732477239520797,0.9378641463987027,0.0212632870801084,0.02124252167954,0.4236292330022336,0.0335766908642588,0.1429066103120962,0.0134201716986649,0.3516287008443093,0.468787264827259,0.0205244918101572,0.8781559329456353,0.7066145074556021,0.3574341763846644,0.1911889026410827,0.8269888408007809,0.006668792743928,0.4478528699823175,0.0343420556383685,0.0765330607227762,0.854117826091581,0.0125062767852494,0.038827213366155,0.0705551956097089,0.0048356959214902,0.0060459814369954,0.1748346617420873,0.4882695754973428,0.0687561278058101,CCOP(=S)(OCC)Oc1ccc(N)cc1,1,2.76389864,CCOP(=S)(OCC)Oc1ccc(N)cc1
11528,0.4422914573810121,0.7457702784950586,0.0184207921772006,0.3354647463727852,0.425666094082009,0.0362157852837298,0.0110516446380777,0.0112589689847476,0.3491635575757707,0.4346854828363929,9.134120781371808e-05,1.0,0.5415323110825957,0.3572516068849,0.263162094671738,0.9499930794001232,0.0059250464290919,0.4482146368452668,0.0167130619062157,0.0,0.8566164892926009,0.017900188080396,0.0185114796374348,0.1478049717765263,0.0456588129002588,0.0130272794573251,0.0348409395043131,0.4879420064685927,0.0,O=C(Oc1ccccc1)c1ccccc1O,2,1.85373876,O=C(Oc1ccccc1)c1ccccc1O
1599,0.4394265311141994,0.936149367787381,0.008008867950672,0.2686863316254664,0.3870313751630202,0.0126340903972739,0.0112923918544997,0.0052246875684245,0.3524293473813382,0.3000535896788366,0.0579548632381597,1.0,0.4462732763673919,0.3569732551730909,0.146942076816132,0.9487011525790378,0.0055595223406923,0.5932058118611061,0.0072663924857671,0.0,0.7121728688308557,0.0078926759647591,0.0056114148930185,0.0832281087273516,0.0239506741958061,0.0060459814369954,0.0347353783335096,0.4883122514480441,0.0,CC(C)c1cccc(C(C)(C)O)c1,3,1.472939195,CC(C)c1cccc(C(C)(C)O)c1
10215,0.4399646382107851,0.7404772534247235,0.032035471802688,0.2664121327179011,0.4810349412211138,0.0505363615890956,0.0112722263903813,0.02071102402176,0.3543467884764212,0.3879244479979689,0.0394734512273189,1.0,0.5229617076568743,0.3571980169360751,0.1879551768177849,0.9497304002868552,0.0,0.6201338988030638,0.0290655699430685,0.0,0.713009050778783,0.0323859843376568,0.0233415213464224,0.2463483278194928,0.1015311687921176,0.0104719470304945,0.0347641637940538,0.4882579967420553,0.0,CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1,2,2.179291611,CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1
12728,0.5744169312707939,0.937923981980766,0.0220946574556107,0.2583852114067989,0.5198807169202163,0.0244962839219488,0.0112321271016954,0.0664606546097673,0.3491069906823305,0.3591786169774131,0.1034667280659216,1.0,0.5328149675959347,0.356995252596352,0.1469888835263426,0.948861697756798,0.005497857406268,0.5377132521769541,0.0200463353747238,0.108575958282713,0.8556477364299399,0.0387376827856022,0.032760140965926,0.1995654997718138,0.0590545066636397,0.0355412207616752,0.0348064418184247,0.4880121511034816,0.1459501177639385,Cc1cccc(C)c1NC(=O)C1(N(C)C)CCN(C2CCCCC2O)CC1,0,4.888391146,Cc1cccc(C)c1NC(=O)C1(N(C)C)CCN(C2CCCCC2O)CC1
1618,0.577212470799729,0.7586140708258974,0.0274748114570755,0.3265592842799468,0.4014011794948118,0.0466345050260361,0.0092513630277165,0.0238346445190155,0.3472679512093522,0.4588456824919166,0.0307410671113289,1.0,0.6470811346507677,0.3587538755225492,0.2019533851893006,0.9572801645932622,0.0059250464290919,0.4160960551247213,0.0249277132235412,0.0,0.8573868857045714,0.0306933189273561,0.0312407992242853,0.0179565891313211,0.088255949006193,0.0099345612458998,0.0348679896923418,0.4868975578803001,0.0899934985701549,CCOC(=O)c1noc(C)c1C(C)=O,2,2.294884887,CCOC(=O)c1noc(C)c1C(C)=O
4373,0.574055771363706,0.7579168200857669,0.0228072606346127,0.2967426559887833,0.4979694369853419,0.0363584774466237,0.0660275268385911,0.0238464449461334,0.347238009050873,0.3951827665699036,0.0394734512273189,1.0,0.6049905723361243,0.3569947256767722,0.2232323362604534,0.9488607150247098,0.0059250464290919,0.5141550078325472,0.02069287548715,0.0816021877400204,0.8558336332096852,0.0269725124676638,0.0305242883496249,0.2483711552024116,0.1004805785066266,0.0112819549522427,0.2040017877547964,0.4879123480155294,0.0582921837024493,Cc1cccc(C)c1N(CCCC(=O)O)C(=O)c1ccccc1Cl,2,1.994789597,Cc1cccc(C)c1N(CCCC(=O)O)C(=O)c1ccccc1Cl
4131,0.6024057536917964,0.759405384236921,0.0268493042221738,0.2871693258628967,0.4407882399556911,0.0230528101395801,0.0110453945920726,0.011246848780105,0.3491598699755461,0.4339015902856254,0.0192231771562905,1.0,0.6580792543192753,0.3572033796177672,0.2739674165226787,0.9498452429448622,0.0058633814946676,0.4443674098594115,0.0243601946804116,0.0,0.8572800893092146,0.0463559540517605,0.0329336758409321,0.1078575879446778,0.1174785285572153,0.0204416638687034,0.034857879791206,0.4869003440860632,0.224931590032291,Cc1onc2c1C(c1ccccc1)N=NC2=O,2,2.356452289,Cc1onc2c1C(c1ccccc1)N=NC2=O
2365,0.439591648568691,0.7578274091104086,0.016017735901344,0.3103141673027297,0.4658311965093149,0.0252681807945478,0.0119134582025975,0.0103867997195363,0.352443544951705,0.3427227208076455,0.0394734512273189,1.0,0.4810624671674383,0.3566005726845897,0.1993293912215255,0.946868939635677,0.0,0.5789869507305114,0.0145327849715342,0.0,0.7123657074746029,0.0231113592555256,0.011700346132892,0.2732653442923673,0.0726556814345314,0.012091962873991,0.0347446722392852,0.488260746124078,0.0,CC/C(=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1,2,1.951590055,CCC(=C(CC)c1ccc(O)cc1)c1ccc(O)cc1
2886,0.5912055952609834,0.7283028704336874,0.0180367782418496,0.367179271873264,0.3394917832241123,0.0,0.0092725032648111,0.0122251909210385,0.3418154452942153,0.328281646169674,9.134120781371808e-05,1.0,0.6778352537054728,0.3586796845602612,0.2179518565899255,0.9572964313805372,0.0,0.5497288219750003,0.0163646486234083,0.0579415382563476,0.8586006447696904,0.0051802694592421,0.0253530784369648,0.0277427029091172,,0.0054076901935295,0.0349000426985385,0.4858769811552649,0.3705617853567555,CN(N=O)c1ccccn1,1,3.359019228,CN(N=O)c1ccccn1
2088,0.9965236448386514,0.936153194375266,0.0230487539341633,0.275847408417822,0.475468271467241,0.056168752374829,0.0660856227992463,0.0355006171047073,0.3490083217577309,0.5018037565529976,0.009205005846731,1.0,0.8776988794665418,0.3573466288415273,0.2994214100188572,0.9504056849042976,0.0179597872282629,0.4659261356262076,0.0209119807474721,0.0616637058756298,0.9966180802356888,0.0477370609485846,0.0614377987942055,0.0430328733043891,0.1324016883162807,0.0135230294167005,0.2040106080187556,0.4131883173701539,0.1818637398073533,CN(C)C(=O)Oc1c(Cl)c(Cl)cc2[nH]c(C(F)(F)F)nc12,0,3.921374295,CN(C)C(=O)Oc1c(Cl)c(Cl)cc2[nH]c(C(F)(F)F)nc12
4070,0.4423098758352157,0.7402818190956457,0.0264296601278726,0.298017575304617,0.4000186145365414,0.0488498756810038,0.0660272476411973,0.0230998792765356,0.3473158931818949,0.4582569089612018,0.0098403691026644,1.0,0.6604829943919595,0.3572592378374283,0.2459857666412448,0.949930989613457,0.0124829422817768,0.3938882231115529,0.0239794543919828,0.0463115495032625,0.855674895822025,0.0144410045370474,0.0295595749289299,0.1202651783437144,0.0316580526978606,0.0052359735152472,0.2040017839913203,0.4879291142534965,0.0,O=C(O)COc1ccc(Cl)cc1CO,3,1.460637288,O=C(O)COc1ccc(Cl)cc1CO
8503,0.3448996949031109,0.9349753220672652,0.0,0.020731160712889,0.2941765895923176,0.0,0.6409998466560844,0.0061311122012259,0.3524368514548647,0.4016670829043663,0.0294430798286511,1.0,0.6464757528202014,0.3613150253002573,0.258707798938291,0.4905702565670738,0.0059586816922515,0.7185996355323421,0.0,0.0,0.4293663027746509,0.0,0.0235265513115387,0.0129087470659252,,0.0,0.2040575578661791,0.7923274176655211,0.0,CC(C)C[Si](Cl)(Cl)Cl,1,2.9812771,CC(C)C[Si](Cl)(Cl)Cl
1981,0.5760928075879159,0.7289932161254203,0.0315881153625368,0.1184482587605446,0.3993092469805011,0.0356930943030305,0.1356451922407497,0.0363397046548742,0.3488463741590906,0.4818719775317059,0.0192231771562905,1.0,0.761929449584419,0.3622774590680058,0.2014925708389555,0.8493784739737406,0.006048062309157,0.5458986921930925,0.0377471668971462,0.0308318529378149,0.8568885241272738,0.0161929921688284,0.0442396333049551,0.0220629595605014,0.0316580526978606,0.0136034582332398,0.1745016958658105,0.4876654779630491,0.260696901614576,CNC(=O)ON=C1SCC(=O)NC1C,0,4.584143354,CNC(=O)ON=C1SCC(=O)NC1C
2972,0.5739701599333931,0.9389829327429668,0.0116946099487321,0.0150769293389422,0.4099030528957124,0.0230544238127612,0.143707996897445,0.0298655770273988,0.3418215650897363,0.3961995673050414,0.0581788614416027,0.8999728241688429,0.6742292611913941,0.3617705859920226,0.1554629675824612,0.8235347325160393,0.005575679745917,0.5258745168107777,0.0347479391533916,0.0515989230469024,0.8546338169176546,0.0,0.0390286640623402,0.0182557251738753,,0.0,0.17491612420765,0.4880114432436413,0.0878274411104104,CCOP(=S)(SC(C)CC)N(C=O)CC,1,3.448533844,CCOP(=S)(SC(C)CC)N(C=O)CC
13070,0.4400883852737156,0.9580123761655122,0.011662938696332,0.2391824984774777,0.4957551119353116,0.0243535917590549,0.0118613911456351,0.0180738940167127,0.3253919092399731,0.3351332013917333,0.0841520155861297,1.0,0.4665908576817582,0.3564395122804737,0.1801244996768451,0.9460792279912248,0.0055595223406923,0.3750883002009721,0.0105817065067078,0.0236892679203112,0.8535879277805393,0.0921928381792755,0.012176476814284,0.2762330621522354,0.0962106536458378,0.0755397184366632,0.034760741626717,0.4881987368366259,0.0,C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@@]21C,3,1.491973478,C#CC1(O)CCC2C3CCc4cc(OC)ccc4C3CCC21C
362,0.574044627131048,0.7260785362813974,0.0012826857222035,0.2793103359891883,0.426313219679065,0.0,0.0109588835014786,0.0243554200583878,0.3527091219100696,0.2850065409374696,0.0665955756991949,1.0,0.4345002627624141,0.3572461154345494,0.1433939354161194,0.9500457140926472,0.0,0.5410182883404976,0.001163772202367,0.0264315859727644,0.7120976342258947,0.0167050473711174,0.0073031888931574,0.124824553576666,0.0072535438822354,0.0210308892705073,0.017502525896907,0.5355849711866534,0.0859181062200008,CCCC(Cc1ccccc1)N1CCCC1,1,3.141271981,CCCC(Cc1ccccc1)N1CCCC1
10945,0.5747216883954425,0.7440856265209582,0.0235238227201646,0.2930477911297763,0.3999112967281644,0.0362157852837298,0.0661204061773547,0.0229759964532162,0.3473024913662979,0.4593413639920455,9.134120781371808e-05,1.0,0.8204421377222283,0.3586766935444885,0.3659816916686509,0.9567047224163876,0.0124829422817768,0.4131944166123189,0.0213430074890896,0.0,0.8556751925353514,0.0181055276248427,0.0420907986368409,0.0592738268478595,0.0562755487149115,0.0035123978125444,0.2040193815630511,0.4879369229507033,0.0896352264412905,O=C(O)COc1nc(Cl)c(Cl)cc1Cl,2,2.575892847,O=C(O)COc1nc(Cl)c(Cl)cc1Cl
6649,0.6042926363214904,0.726467245065349,0.0498901403432371,0.2866066628271284,0.3667041010333994,0.0599286159573012,0.0051485274915468,0.0412039059498493,0.341353507310295,0.5960484124528878,0.0090066018551187,1.0,0.7525924102497267,0.3625250930962916,0.2109634536575586,0.975559341053945,0.0244050328731331,0.3982039781596534,0.0452649916488568,0.0,0.8566585385981194,0.0,0.0410246865436995,0.0373124423275891,0.0190096627068851,0.0,0.0348570590245675,0.4878636405040772,0.2750649104361143,[N-]=[N+]=CC(=O)OCC(N)C(=O)O,1,3.007918391,[N-]=[N+]=CC(=O)OCC(N)C(=O)O
3596,0.5741892629488345,0.9411966946097756,0.0182782715414002,0.0315771559582977,0.3728707085303748,0.0208265225705754,0.1359127081950724,0.0085720004606992,0.346808984838837,0.421993592537607,0.0175316273635084,1.0,0.7947009769636887,0.3572277518322685,0.2582532939122152,0.8463998974958237,0.0099489743934044,0.5499625273512334,0.0195937572960255,0.0,0.8550201631220236,0.0109890109890109,0.0303602115844512,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.2040022055667223,0.4879909499177751,0.0958598410673515,Cc1ccc(S(=O)(=O)NCl)cc1,2,2.327736027,Cc1ccc(S(=O)(=O)NCl)cc1
9810,0.574045478716801,0.7272199343147182,0.0012826857222035,0.1183485295563583,0.3351379845165776,0.0,0.1360067570684825,0.0284308504714528,0.3491298602111314,0.2852782647327059,0.0307410671113289,1.0,0.5586734938771327,0.3636214546412944,0.1473043495515517,0.8434882629389214,0.0,0.4887712662135943,0.0217776261202205,0.0572634389105794,0.7128033261918635,0.0,0.0190554034842388,0.0193631205988878,,0.0,0.1745255362393225,0.5355849679389467,0.1304592433760213,CCSC(=S)N(CC)CC,2,2.396321813,CCSC(=S)N(CC)CC
10385,0.5748567109207399,0.9363825070028636,0.0619291751618202,0.1159539145446446,0.5713299923520357,0.0838072515453235,0.1356455493707067,0.0983956508988355,0.3471294365523367,0.457390898215365,0.0724211086330106,1.0,0.6982348866529844,0.3572451500027673,0.2172754671887541,0.8493470072692563,0.0634019570988553,0.5108558486103486,0.0652754081284459,0.1066622284749566,0.8566072129945412,0.1510015323518689,0.083173045546428,0.2045380312137323,0.2000123449462596,0.1481942867265482,0.1745017066820338,0.4878869062780746,0.1855628542777729,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@H]23)c2ccccc2)C(=O)C1=O,3,1.713964061,CCN1CCN(C(=O)NC(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c2ccccc2)C(=O)C1=O
3296,0.1836131213062497,0.7024466308562987,0.0,0.2087795971539696,0.1611874666934929,0.0,0.2093927091454313,0.0027370841970317,0.3513009997544082,0.2715039631916226,0.0039953161669768,1.0,0.5342357653820416,0.3674419698185636,0.5953597507738708,0.9903537291546984,0.0,0.7599481890747235,0.0,0.0,0.4281383371747734,0.0,0.0161680122520539,,,0.0,0.5909170494586914,0.801837934153502,0.0,BrC(Br)Br,2,2.343095098,BrC(Br)Br
6005,0.1423553497834311,0.5110963913706209,0.0,0.3113402237157447,0.2654883583347613,0.0,0.0117036949239928,6.257541731269304e-05,0.3250790912604955,0.278388150297505,0.0285147803335563,1.0,0.3884324807853112,0.3564815150311263,0.1895388522898642,0.9463050343147302,0.0,0.532092161350826,0.0,0.0561790697707233,0.5817682549954059,0.0,0.0,,,0.0,0.0028946401261391,0.7845889254393581,0.0,C#CCCCC#C,2,1.602725085,C#CCCCC#C
1169,0.574641044234794,0.9384156645332772,0.0221065341752607,0.2394657750677553,0.5933289872172803,0.0582548836062959,0.0097364155824095,0.0797606137067939,0.3468283180496215,0.3994787907461789,0.199970264523182,1.0,0.5011363179618891,0.3588949416970319,0.1346166853366697,0.9581077285971474,0.0,0.4135012337956905,0.0200571110432642,0.1387897255142111,0.8568694811726475,0.1087687661356481,0.0398144175045681,0.4508801621746043,0.1654114540435794,0.1151437927349226,0.0348580326061884,0.4878634921615886,0.0714678031912871,CC(=O)OC1CC2CCC3C(CCC4(C)C3CC([N+]3(C)CCCCC3)C4OC(C)=O)C2(C)CC1N1CCCCC1,1,3.0884982560000003,CC(=O)OC1CC2CCC3C(CCC4(C)C3CC([N+]3(C)CCCCC3)C4OC(C)=O)C2(C)CC1N1CCCCC1
4716,0.5958521085125781,0.7444788673371511,0.02182149290366,0.2869657313480034,0.4679758180885648,0.0244962839219488,0.0114223396211357,0.0211459146983685,0.347328701354554,0.4040704891369224,0.0190403006249754,1.0,0.5922119302685604,0.3569039158791964,0.2457114126704733,0.9484930165338458,0.0117990747112911,0.4912144240058098,0.0197984949982938,0.050673107861276,0.8556565425501916,0.045322952318574,0.025690836909125,0.2030440216511103,0.0628923771538389,0.0224887247075339,0.0348386020463653,0.48795277553748,0.135979827873994,CC(C(=O)O)c1ccc(-n2cc3ccccc3n2)cc1,2,2.235039468,CC(C(=O)O)c1ccc(-n2cc3ccccc3n2)cc1
2551,0.5735978598384242,0.7271809944997432,0.004762564579663,0.2626088414892694,0.4414888893524383,0.0,0.0088636720018849,0.0132945681030514,0.6620424502779669,0.2427045836596998,0.0758871788764607,1.0,0.4236296595447417,0.3604512264311564,0.1270991700279242,0.965755248174526,0.0,0.656035455551257,0.0043210430847147,0.0,0.5697793214451105,0.1099714798456429,0.0067782860257941,0.2522543152719194,0.0624521667709674,0.1843715837717529,0.0174590589786849,0.5356919681975776,0.0750521459660705,C1CC2CC1CC2CNCC1CC2CCC1C2,2,2.219,C1CC2CC1CC2CNCC1CC2CCC1C2
6895,0.5751580994191305,0.9361519882294472,0.0051901264870642,0.2657547897316463,0.518141950669546,0.0230189902985977,0.0113466111900722,0.0067413735579888,0.3524256258675249,0.4492411658163137,0.1244590977295409,1.0,0.455246890608401,0.3569732233945241,0.1451814948683352,0.9487058876697392,0.0,0.5082044535252936,0.0047089671521703,0.0819812683068584,0.8533595540282437,0.0142371844173924,0.0141909729535171,0.163041259293741,0.0190096627068851,0.0130272794573251,0.0347526135516565,0.4882402652258616,0.051400718437442,CCCCCCCCOC(C[n+]1ccccc1)c1ccc(C(C)(C)C)cc1,1,3.168597648,CCCCCCCCOC(C[n+]1ccccc1)c1ccc(C(C)(C)C)cc1
1512,0.4414188502775928,0.710761331667283,0.0104119242265286,0.2855199318759538,0.3207102610655415,0.0235816948864559,0.0068286170677525,0.0182495878329645,0.3491374997192545,0.3127037435837819,0.0574873158318387,1.0,0.511553798562162,0.3610962364244471,0.1359822208111756,0.9684742643599716,0.0,0.4952482160164326,0.0094466694204486,0.0561790697707233,0.8556500603818981,0.0179449798006093,0.0123299334315148,0.0537025518953995,0.0217606316467063,0.0074047847574889,0.0348067693597486,0.4880104750527191,0.0,CC1CC(=O)CC(C)O1,2,1.576310856,CC1CC(=O)CC(C)O1
8206,0.5828576596302193,0.7073278836396987,0.0487737286961341,0.3212663056026616,0.4169322242181454,0.0725460872770817,0.00376408912348,0.0504193384533527,0.3468281023860425,0.3892671831538032,9.134120781371808e-05,1.0,0.6969282502029283,0.3639839496739337,0.1677075703287108,0.982556114235894,0.0100978095582776,0.4961981748532763,0.0442520788060558,0.0,0.9953607777085584,0.0,0.0617931840562126,,,0.0,0.0350436500592772,0.484704085160735,0.155226323117198,O=[N+]([O-])OCCOCCOCCO[N+](=O)[O-],2,2.380515141,O=[N+]([O-])OCCOCCOCCO[N+](=O)[O-]
6426,0.5772830455245057,0.7609759959774115,0.0471307824778795,0.3223823487714762,0.4276382249059488,0.0243535917590549,0.0077633483098804,0.0383137845444737,0.3490776277889534,0.4656798784508951,0.0100232456339795,1.0,0.721110580862152,0.3598682752562257,0.204454784771278,0.9633866888276278,0.0,0.500906738002376,0.0427614446579622,0.0,0.8556803738465439,0.0431987056541696,0.0517129402119866,0.0512264110602042,0.0512502846513989,0.0134361989475376,0.0348088459702897,0.4880039672624875,0.3943692903871986,Nc1nc2c(ncn2COCCO)c(=O)[nH]1,3,1.352540386,Nc1nc2c(ncn2COCCO)c(=O)[nH]1
9085,0.4395821945657341,0.5222801788586133,0.016017735901344,0.3411266660145003,0.2363822512865371,0.0252681807945478,0.0085372628434369,0.0237443960008886,0.3524158986597702,0.2828778086489734,9.134120781371808e-05,1.0,0.5372881108321136,0.3594035684459162,0.1227423945211071,0.9605539575170786,0.0,0.6759169427068028,0.0145327849715342,0.0,0.7111675868998149,0.0,0.0112581581557316,,,0.0,0.0347444933321285,0.4882608538407129,0.0,OCC=CCO,2,1.848095472,OCC=CCO
3054,0.4414060612669694,0.7121075807920623,0.0147667214315406,0.3548375475252457,0.3204701572930655,0.0244962839219488,0.0109115267385017,0.0115792732019162,0.3418391972887821,0.3590405259008581,9.134120781371808e-05,1.0,0.5570410521950523,0.3572558253893624,0.2472367648226049,0.95002804651061,0.0,0.5404731704670359,0.013397747885275,0.024338748829441,0.8546118734645308,0.0125062767852494,0.0115650150394561,0.0851659693582735,0.0048356959214902,0.0060459814369954,0.0348062050769695,0.4880127385099538,0.0,O=Cc1ccc(O)cc1,2,1.734614946,O=Cc1ccc(O)cc1
5249,0.5763656785226192,0.7123069509121058,0.0129020764464854,0.2798625066258262,0.3344921295487251,0.0128832962891735,0.007367521137784,0.0111003665248645,0.352403937836746,0.2645097638090835,0.0591645062370716,1.0,0.5036302024994144,0.360593086391398,0.1020575045638543,0.9665563160904004,0.0,0.6227571620732901,0.0117059679244266,0.0,0.7288331604429833,0.0,0.0118709717694086,0.0537025518953995,0.0072535438822354,0.0,0.0347619109287596,0.4877002137600569,0.1163689867880966,CC/C(CC(C)CC)=N\O,2,1.5759999999999998,CCC(CC(C)CC)=NO
2387,0.5763513174035,0.7285176473096948,0.0331756368890912,0.1189944670445677,0.4678564258657376,0.0476618015567111,0.1357198931378472,0.0581795981832816,0.3488821587624223,0.4954284958641149,0.0205244918101572,1.0,0.7703514723928695,0.3634516174999348,0.2018787205333754,0.8489324365521437,0.0120961246183141,0.5425515349164958,0.0573624755302526,0.0616637058756298,0.8572072587466716,0.0,0.0703276956632384,,0.0170601060039653,0.0,0.1745204219157471,0.4875996967013831,0.2408233097278099,CS/C(C)=N\OC(=O)N(C)SN(C)C(=O)O/N=C(/C)SC,0,3.850620508,CSC(C)=NOC(=O)N(C)SN(C)C(=O)ON=C(C)SC
10774,0.5769659846836273,0.7078276262719264,0.0198301629090045,0.3036445393811149,0.365664597677613,0.0235816948864559,0.0065365928122981,0.0127756549743119,0.3252540461644304,0.4209068424075083,0.0576803150518898,1.0,0.5664728110288098,0.3613931733917704,0.14440954308543,0.970314979056833,0.0059250464290919,0.4114580663028113,0.0179917745730141,0.0,0.8565179216155849,0.0,0.0179967879831573,0.031973301987738,,0.0,0.0348392737366001,0.4879542917992744,0.0887487539131374,CCCCCCOC(=O)CC#N,3,1.419576089,CCCCCCOC(=O)CC#N
9115,0.4406892981959385,0.7297305043522497,0.00730814149132,0.293081410099367,0.4632104425370712,0.023439002723562,0.0112648104933134,0.0197786656221725,0.3524254231996939,0.335485628729424,0.0779204664341822,1.0,0.4579877125762187,0.3570209468431854,0.1424154694817049,0.9489403286772652,0.0,0.5131247257542448,0.0066306280418814,0.0578070073658518,0.8539811042148048,0.0063445084526332,0.0130579534464771,0.1608486264305018,0.0239506741958061,0.0069812980203296,0.0347835382006364,0.4882009742102493,0.0,CCCCCC(=Cc1ccccc1)C(OCC)OCC,3,1.645619964,CCCCCC(=Cc1ccccc1)C(OCC)OCC
6673,0.5772151259299496,0.745927551324522,0.0871553276984896,0.2730986789426439,0.536069462271193,0.0614839660782777,0.0087745356882651,0.080303851717646,0.3468477000880341,0.4429485924065637,0.0550675630554204,1.0,0.6812762856758137,0.3592308519868311,0.1800831698660892,0.959757931813351,0.0361254696341225,0.5003703645429981,0.0790754476392305,0.1410943785697635,0.855679673382438,0.0265535310873126,0.0805438734548022,0.1894743172961539,0.1132586629375,0.0093277948262339,0.0348451191865309,0.4879223677818051,0.3167513260285806,CN(CCC(N)C/C(O)=N/C1C=CC(n2ccc(=N)nc2O)OC1C(=O)O)C(=N)N,1,3.88857856,CN(CCC(N)CC(O)=NC1C=CC(n2ccc(=N)nc2O)OC1C(=O)O)C(=N)N
12882,0.5773201096606984,0.7435999787592689,0.0546606227360003,0.2163105329087632,0.5261360340956829,0.0305677889833153,0.0125066223075617,0.0180204221358351,0.3140709665001019,0.4241098586904012,9.134120781371808e-05,1.0,0.6300376991278469,0.0,0.2472454947513366,0.9434798465020244,0.0059250464290919,0.4479173864745341,0.0495932185125985,0.0492196822288101,0.8566180690778101,0.0340118162426031,0.0432636489303769,0.3079520329217374,0.1118536540918976,0.0165179284674899,0.0348394004737019,0.0,0.205220924535596,[H]/N=C(\N)c1ccc2cc(OC(=O)c3ccc(N/C(N)=N/[H])cc3)ccc2c1,2,2.056502471,[H]N=C(N)Nc1ccc(C(=O)Oc2ccc3cc(C(N)=N[H])ccc3c2)cc1
13039,0.5771493928846188,0.7545292019978747,0.0833508185039292,0.2841365887378977,0.5539144921737468,0.0608547613685726,0.0109430054704646,0.0618117521676075,0.3468396060517944,0.4273684507418082,0.0376129175121765,1.0,0.6930619677569265,0.3572445072859863,0.2247113407268977,0.9500569610638429,0.0237105185151159,0.4751079302096734,0.0756236418167776,0.1081410700519867,0.856011919791162,0.0370472378935159,0.0812580912733277,0.2373967049473485,0.1425353908629781,0.0119082571927918,0.0348627404354303,0.487863693725546,0.3008989128327096,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,1,3.527149472,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
9892,0.5736910216397841,0.7042394134658652,0.004762564579663,0.2855319083895451,0.3133655797735309,0.0,0.0067468751400802,0.0132945681030514,0.3524253375083071,0.2056878904746475,0.0673376712917857,1.0,0.416060281409977,0.3611995036864111,0.077880862143254,0.9694215902843388,0.0,0.6489742324386596,0.0043210430847147,0.0264315859727644,0.570340513852197,0.0,0.0061108001099817,0.0233287394257254,,0.0,0.0174680943998625,0.5356695459739861,0.1278049613351207,CCCCCC(C)NC,1,2.606270493,CCCCCC(C)NC
1635,0.5815963900086165,0.7712263438931591,0.0295057305172311,0.3103383608060454,0.5076065488118786,0.012180793724421,0.0122183151079415,0.0414949370499001,0.3473268236436456,0.4504354926195355,0.0205244918101572,1.0,0.599013303078947,0.3561132827965236,0.2040026648518202,0.9448401169468348,0.0,0.4968620672461671,0.0267703525439557,0.1028682498593091,0.9952014851715578,0.0341281081283092,0.0390340406144304,0.2439360622249329,0.1206974001869901,0.0146828195105527,0.0349586806220243,0.485288193046792,0.2079213704418327,CCN(CC)CC/N=c1\c2ccccc2[nH]c2cccc([N+](=O)[O-])c12,0,3.90413202,CCN(CC)CCN=c1c2ccccc2[nH]c2cccc([N+](=O)[O-])c12
7229,0.4421529372645998,0.9378625824759578,0.0140659949721886,0.0243856438720356,0.3691432776729967,0.0336788742236962,0.1391438368257814,0.0187272555154551,0.3515872360505796,0.4583382498052157,0.0487043817330218,0.8692383708618621,0.6313963184618377,0.3622740354166837,0.1357717498104665,0.8419449836783991,0.0067472271147498,0.5414716606312571,0.0253731075232125,0.0229672035916127,0.8545972836973859,0.0,0.0324575744068237,0.0064543735329626,,0.0,0.1745771070656157,0.4881261900557958,0.0,CCOP(=O)(OCC)SC(C)C,1,3.073996714,CCOP(=O)(OCC)SC(C)C
3238,0.5771341393343896,0.9397996557209374,0.1105049585304538,0.0302993987802865,0.5434487029118081,0.151820349110086,0.1358672887010811,0.0750950298179341,0.3490404604443141,0.5605385799426411,0.0363019469481683,0.2371570548743657,0.8239397737965619,0.3599100160873466,0.2362863947324422,0.8691879029904402,0.0542098375081806,0.5026162134846646,0.1108313428278945,0.0,0.8553632410345859,0.0782781376696353,0.1330356932356253,0.0850178556683512,0.1196864569740547,0.0329480550120589,0.1651102075695475,0.4879431375734175,0.2052171439945952,Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C1O,2,2.265673242,Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C1O
11644,0.5769660644538124,0.7131900676162171,0.0198301629090045,0.3558043783631094,0.3721818305472121,0.0235816948864559,0.0109232619628526,0.0060968568336358,0.3253606310213365,0.3968323014404135,0.0103079165089854,1.0,0.6261547830535111,0.3572312893094782,0.2650679356339893,0.9500043496188452,0.0,0.4432832129709882,0.0179917745730141,0.0302896683678868,0.8566097567036492,0.0103605389184842,0.01795277379568,0.0934965894976043,0.0140064392381388,0.0060459814369954,0.0348393235102603,0.4879542895961155,0.0902650839402871,CC(=O)Oc1ccc(C#N)cc1,2,2.336268445,CC(=O)Oc1ccc(C#N)cc1
10080,0.6090080853473336,0.746427779684821,0.0287812506185791,0.1180081309964712,0.4648126067885169,0.0118621935246749,0.135645108954995,0.038892736746776,0.349144337365215,0.3392353568579281,0.0282712311306783,1.0,0.6692806030164389,0.3574508830365486,0.2075742980459623,0.8493954332158763,0.0,0.5495346318899412,0.0352005172320899,0.0818885914147893,0.8556428107022963,0.0230495558237507,0.0466265692994696,0.0995968312644816,0.0105601190229257,0.0122359625582278,0.1745016970081575,0.4880206509360221,0.3212922824938395,CCNC(=O)CCSCc1nnnn1-c1ccccc1,1,2.765489735,CCNC(=O)CCSCc1nnnn1-c1ccccc1
7392,0.576468859100294,0.937539332858174,0.0565648567865555,0.1174138123547547,0.630450548410987,0.094825191329623,0.135817368816899,0.1156967728186225,0.3488818929094098,0.4974744497392737,0.0285147803335563,1.0,0.7369793307917517,0.3568695556649007,0.2365358807681367,0.848916308402977,0.0295670907628313,0.4617817195252813,0.1058458001831863,0.2980207021163988,0.8578022832515737,0.030375563149758,0.1311438382556779,0.239616520699946,0.0791342370487742,0.1275211336457338,0.174546586966818,0.4875996962847028,0.1522209766176891,CN(SN(C)C(=O)Oc1ccc(C(C)(C)c2ccc(OC(=O)N(C)SN(C)C(=O)ON=C3CSCCS3)cc2)cc1)C(=O)ON=C1CSCCS1,2,3.105020796,CN(SN(C)C(=O)Oc1ccc(C(C)(C)c2ccc(OC(=O)N(C)SN(C)C(=O)ON=C3CSCCS3)cc2)cc1)C(=O)ON=C1CSCCS1
11916,0.4423065662616612,0.7270874565717957,0.0104119242265286,0.2693134025675434,0.3991271023165578,0.0235816948864559,0.0660664852719324,0.0187196624934976,0.3490134234734319,0.4159167495945722,0.0175001808613381,1.0,0.6429852358592677,0.3572446800520926,0.2566735289837819,0.9499078718397532,0.0112622663794151,0.4070687118718941,0.0094466694204486,0.0219728006738215,0.8565168028240712,0.0125062767852494,0.0234929821193927,0.1170934128571131,0.0305022958324329,0.0060459814369954,0.2040105730227921,0.4879504840568286,0.0,COC(=O)C(Cl)Cc1ccc(Cl)cc1,2,2.337336309,COC(=O)C(Cl)Cc1ccc(Cl)cc1
6342,0.4399127117956498,0.7042539765037189,0.00365407074566,0.2865087601852479,0.2469459154093756,0.011719501361781,0.0063134508509746,0.0129117818656008,0.3548462814361303,0.2507948248962611,0.038263808228407,1.0,0.4669148854654289,0.3615906816270884,0.1070075998095087,0.971275736749229,0.0,0.4937617445699759,0.0033153140209407,0.0289035036829259,0.8533575968312325,0.0,0.0064643652354776,0.0243960032341917,,0.0181379443109865,0.0347525592672392,0.4882404793507874,0.0,CC1CCCO1,2,2.074836609,CC1CCCO1
8997,0.603056771954545,0.9414273811994396,0.1158059344009184,0.0320194571315449,0.6435524245356539,0.1016299918074916,0.1359585594579071,0.0415871647727955,0.3449566455441081,0.4731598516147763,0.0145387629168595,1.0,0.7395441521606136,0.3559288273023661,0.2947473446203505,0.8461032165480612,0.0573339298981339,0.5243371563510911,0.1110899588728649,0.0530777646239325,0.9952038109752812,0.0685832320371006,0.1250210566648313,0.5141393993100843,0.2701975501951821,0.0320378860208529,0.1745611054881105,0.4852798838104923,0.1872790146374865,Nc1c(N=Nc2ccc([N+](=O)[O-])cc2)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccc(-c4ccc(N=Nc5ccc(O)cc5)cc4)cc3)c(O)c12,3,1.885739442,Nc1c(N=Nc2ccc([N+](=O)[O-])cc2)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccc(-c4ccc(N=Nc5ccc(O)cc5)cc4)cc3)c(O)c12
7633,0.4407900815371415,0.9352090004515716,0.0153170094419921,0.2731987811341437,0.3917841047832096,0.0360730931208359,0.0109817699171683,0.011074791658868,0.3540841408786056,0.4212057863600596,0.0392804520072678,1.0,0.5471564197897221,0.357192994250972,0.1940822604968649,0.9496727812149937,0.0057442031551818,0.4188904999020097,0.0138970205276485,0.0605793367357737,0.8548710425594735,0.0578027392257451,0.0192493601799683,0.0554854058182344,0.0575264994862477,0.0181379443109865,0.0347881653505913,0.4881664127645264,0.0,Cc1ccc(O)c2c1OC(C)(C)O2,0,4.301519507,Cc1ccc(O)c2c1OC(C)(C)O2
12597,0.5911444843989038,0.7071292037492622,0.0233456719254141,0.336312451733902,0.3337678975360427,0.0235816948864559,0.0040721358909875,0.0245803698736963,0.3418202414815692,0.3978406347624055,0.0205244918101572,1.0,0.6791147582802316,0.3635618349611468,0.1479301333439163,0.98017385268697,0.0059250464290919,0.4346815696673369,0.021181372460983,0.0589213878231765,0.8586317204956115,0.0,0.0308709699962658,0.0091278625869376,,0.0,0.0349031615432483,0.485875581394983,0.2473224316942879,CCN(COC(C)=O)N=O,2,2.256301914,CCN(COC(C)=O)N=O
10798,0.4428144634308595,0.9378623595554422,0.0177200657178487,0.0307387440071074,0.5267442243831181,0.0448711045117825,0.1357306153190116,0.020098969839341,0.3515436119536561,0.5247049595899012,0.1750845495178147,0.8391362130014707,0.4794142621344772,0.3607711898542425,0.103877867291055,0.8698204405571489,0.007764696462892,0.5511106779859147,0.0196009410750525,0.0,0.8550297619367728,0.0,0.0337414598763708,0.1399651920185186,0.0072535438822354,0.0,0.1650821954737513,0.4881066614797776,0.0,CCCCC(CC)COP(=O)(OCC(CC)CCCC)OCC(CC)CCCC,3,1.6380882630000002,CCCCC(CC)COP(=O)(OCC(CC)CCCC)OCC(CC)CCCC
9360,0.5959634960515061,0.9368341079872866,0.0215760406975593,0.2593589032452265,0.4665415098827429,0.0,0.0660273962348617,0.0149877504587259,0.3254020691532188,0.3496455523555994,0.0563790003980231,1.0,0.5967364017475436,0.3571563876443804,0.2189313341041651,0.9495090596086888,0.0053748415262029,0.5005399936447132,0.0195757978484581,0.0219728006738215,0.7337573693333087,0.0154752559391633,0.0322133433300562,0.1001778803842549,0.0048356959214902,0.0106345587246763,0.2040017861086059,0.527606036595966,0.2480933297448353,CCCCC(C#N)(Cn1cncn1)c1ccc(Cl)cc1,2,2.19129073,CCCCC(C#N)(Cn1cncn1)c1ccc(Cl)cc1
647,0.5815830801489545,0.7357284591717467,0.0324274035511391,0.2632768351682974,0.5239401010341758,0.047481989972658,0.0662863877038871,0.0408267072738949,0.3472497060247344,0.4290118892562912,0.0271016085227785,1.0,0.6926559713950884,0.3572616148477847,0.237359033124322,0.9500859924516482,0.0096872192354043,0.4116263276371567,0.0294211670049029,0.1392447072174378,0.9952018998560784,0.0197704806794818,0.0557609850871253,0.2289311283821336,0.0452094128251263,0.012091962873991,0.2040149940877739,0.4852852564414325,0.0943376615712582,CCOCCN(Cc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1)C(=O)C(Cl)Cl,3,1.755655367,CCOCCN(Cc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1)C(=O)C(Cl)Cl
9573,0.5742751271989646,0.7078656456463134,0.0128031037827352,0.298773439709576,0.5298897546904435,0.0118621935246749,0.0089852671587264,0.0384680655189657,0.3490974986607248,0.3300976174202178,0.1903230309720221,1.0,0.444464583094482,0.3591371935087989,0.1027645759867565,0.959293973907094,0.0,0.5308952282932797,0.0116161706865896,0.0567212543406513,0.8556424494195081,0.0,0.0190202275836868,0.0410398741604193,,0.0,0.0348051729343725,0.4880206635192425,0.0826839268322424,CCCCCCCCC=CCCCCCCCCCCCC(=O)NCCCN(C)C,2,2.186584807,CCCCCCCCC=CCCCCCCCCCCCC(=O)NCCCN(C)C
9484,0.4434152863647027,0.937761830452285,0.0528593202557453,0.0310568170014943,0.5245564037379102,0.0934005651655366,0.1357850210280631,0.0198492817575011,0.348666247895527,0.5786984378963658,0.0569382194592989,0.579797509534378,0.6394177607496917,0.3570880385847988,0.2048074022968856,0.869496463191484,0.015529392925784,0.4688878413577711,0.0550061960094107,0.0,0.8546259885603372,0.0188198835219952,0.0607862178181617,0.2732653442923673,0.0726556814345314,0.012091962873991,0.1650939699876495,0.4879307866207849,0.0,CCC(c1ccc(OP(=O)(O)O)cc1)C(CC)c1ccc(OP(=O)(O)O)cc1,2,2.089733579,CCC(c1ccc(OP(=O)(O)O)cc1)C(CC)c1ccc(OP(=O)(O)O)cc1
1207,0.5747969260115215,0.7541232280606922,0.0111482808448306,0.2855875928590078,0.4814848354985089,0.0,0.0660274646408738,0.0360096457290496,0.3524658694710763,0.3592168708802035,0.0586052871757957,1.0,0.5362458893409705,0.3566412870570207,0.1707137801941953,0.9471779430579178,0.0,0.5274706663991977,0.0101147608699556,0.1239584279072312,0.7152505650880087,0.0263538621133865,0.026464977788518,0.1800771237859399,0.0599266313583953,0.0092917411603943,0.2040017868231949,0.5354069502847543,0.176053100223335,CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12,1,2.986473147,CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12
1802,0.5772334615850181,0.7317739512810528,0.0206061085928066,0.1140375286201498,0.3612926465572945,0.0111906166149052,0.1358734938663559,0.0052753691615886,0.3548209647222007,0.3835833567173343,9.134120781371808e-05,1.0,0.7409841991595086,0.3588214677615304,0.2843684839599782,0.8450327137518473,0.0,0.4658787083137508,0.0288392809037193,0.0265388823119662,0.8572486599944896,0.0248015434555316,0.0257959270213397,0.069748541356716,0.0239506741958061,0.019004844639183,0.1745125470799644,0.4869017174115669,0.214171971888314,Nc1cc(-c2cccs2)no1,2,1.953472356,Nc1cc(-c2cccs2)no1
1964,0.5746554196259288,0.7420469440931966,0.0098735129357271,0.289327458225063,0.4595428125283894,0.023439002723562,0.0109087142947752,0.0631482442425567,0.6192068895566273,0.3034115543320453,0.0091894783864338,1.0,0.5602761070649227,0.3572702284443178,0.1621545941509102,0.9501744566789516,0.0,0.4959742231585511,0.0089581724466155,0.1145268778211588,0.8533976428385053,0.0155408083777263,0.0282535055006884,0.1304947576881977,0.0145070877644708,0.0268504205121292,0.0347622161189234,0.4881905799097306,0.1477667352598834,c1ccc(C(N2CCOCC2)N2CCOCC2)cc1,3,1.714735518,c1ccc(C(N2CCOCC2)N2CCOCC2)cc1
11727,0.5736087531987344,0.7400202453495115,0.0115204180605316,0.2964444684683425,0.3726062476369844,0.0118621935246749,0.0660677250099234,0.006034055035829,0.3473216743606765,0.3459181230555952,0.0103079165089854,1.0,0.7190495051444741,0.3574459750899185,0.2890249539437131,0.9507688681073764,0.0,0.5506671644053214,0.0104523984842226,0.0522624690417084,0.855641499654645,0.0161929921688284,0.0238812440287016,0.0797595380646682,0.0380193254137702,0.0052359735152472,0.2040105718786432,0.4880208410909437,0.1024914277623081,CC(=O)Nc1cc(Cl)ccc1Cl,2,1.6969655119999998,CC(=O)Nc1cc(Cl)ccc1Cl
3831,0.5737013636198889,0.7287960553969255,0.0151744888061917,0.2890018582088,0.3996669745633727,0.0235816948864559,0.0110157368121106,0.0133465268276579,0.3490101851424648,0.4635829546690964,0.0292568759261472,1.0,0.5673826467874029,0.3571897766179414,0.1736651992084755,0.9497358758689892,0.006048062309157,0.4619472388581641,0.0137677125051633,0.0308318529378149,0.8566154807310934,0.0094099417609976,0.0185398398465282,0.0936921184458006,0.0349164124699611,0.0060459814369954,0.0348394220857052,0.4879539982345223,0.0825508035722503,CNC(=O)Oc1cccc(C(C)C)c1,0,3.790219434,CNC(=O)Oc1cccc(C(C)C)c1
10927,0.5961657476609024,0.9378668957562836,0.0333260753379916,0.0212420650436035,0.4982561854852804,0.0571583857507147,0.1429067174625244,0.0408902099299717,0.3490923142462304,0.4712054763424315,0.0409576424125007,0.866811899800235,0.7449045023882015,0.3590653149252608,0.206144900569309,0.8269887975312583,0.01259383917302,0.41438415403923,0.0452865429859377,0.1053006949539061,0.8565865310081201,0.0371976851818555,0.0665543411865931,0.0853297515277735,0.0592985558085565,0.0121441839051976,0.1748346670076751,0.487915783612084,0.1663627763077698,CCOC(=O)c1cn2nc(OP(=S)(OCC)OCC)cc2nc1C,1,3.306144212,CCOC(=O)c1cn2nc(OP(=S)(OCC)OCC)cc2nc1C
4787,0.5959614864307585,0.9376832192062408,0.0246679467131178,0.2638268589869856,0.5025743534669844,0.0343675026457437,0.0115321669455117,0.026820177240886,0.3541765255028195,0.3976922132346719,0.0756840569676735,1.0,0.6089987490459782,0.3567641424267259,0.202657393443924,0.9476568326863474,0.0057442031551818,0.3764158852152208,0.0223810635584849,0.051652957428105,0.8558205334905408,0.0617110744141388,0.0410886866036662,0.1411374374585154,0.0336417009830163,0.0249481017156804,0.0348146587759024,0.4879881900842124,0.1615744601760359,CC1CC(C)(C)OC(Cn2cncn2)(c2cc3ccccc3o2)O1,2,2.515057451,CC1CC(C)(C)OC(Cn2cncn2)(c2cc3ccccc3o2)O1
6508,0.5736634150378312,0.9410685654118528,0.0433460678160691,0.0319094065782012,0.4853252298043138,0.0453228064925242,0.1359210838638762,0.0197055922303274,0.3456985951778273,0.4223223972188564,0.0157627653033207,1.0,0.7688356259171786,0.3569151841906127,0.2919012151036517,0.8463196901080882,0.0214948941088296,0.5459570917928617,0.0423376016953718,0.0730162464883231,0.855725139700214,0.0684038705863611,0.04845980797408,0.1819916779667708,0.0791327782912249,0.0283553998013423,0.2040017894945932,0.4879308413899139,0.105720905887541,NS(=O)(=O)c1cc(C2(O)NC(=O)c3ccccc32)ccc1Cl,3,1.654846245,NS(=O)(=O)c1cc(C2(O)NC(=O)c3ccccc32)ccc1Cl
7160,0.5760716052898995,0.7288457007825496,0.0237217680476652,0.1184699421102963,0.3856859399567859,0.0355504021401366,0.1356451213102961,0.030110722616996,0.3491315448745156,0.4820149177838268,0.0295314241124171,1.0,0.7274672388375905,0.3623175920245824,0.1824999920628622,0.8493926549655758,0.006048062309157,0.5157158642474668,0.0306100824338643,0.0286317194552897,0.8568555171784145,0.0125062767852494,0.0386768205670183,0.0237595640273459,0.0190096627068851,0.0321489155183668,0.1745016954918036,0.487669556091886,0.1888085214209643,CCNC(=O)ON=C1SCOC1C,0,3.86300616,CCNC(=O)ON=C1SCOC1C
3639,0.5751744723798231,0.9375184996019282,0.0160810784061442,0.2310562995636258,0.3599949460183251,0.0237243870493498,0.2091467221565037,0.0261658286821851,0.3489207248199524,0.4234421413828296,0.0286976568648714,1.0,0.8794784482470173,0.3611650356398729,0.2790553638710822,0.9692076364292116,0.0114842547810008,0.5566165320834198,0.0145902552037499,0.0515200627585788,0.8558536585217059,0.0732600732600732,0.0368038140879692,,0.0072535438822354,0.0321822507878165,0.5908965890567656,0.4879712924836402,0.234796002850335,CC1(C)C(=O)N(Br)C(=O)N1Cl,2,2.660232857,CC1(C)C(=O)N(Br)C(=O)N1Cl
5520,0.4395846625643733,0.9356371674861738,0.016017735901344,0.2524052404660634,0.3177786891312647,0.0252681807945478,0.0660646462826474,0.0356324110392599,0.3524658694710763,0.2980299067456894,9.134120781371808e-05,1.0,0.653881489304972,0.3608027504635917,0.1745832584875157,0.9671217213949802,0.0053748415262029,0.6938923322657143,0.0145327849715342,0.0751364413797955,0.7111718584976929,0.0,0.0226588346975709,,,0.0,0.2040105680595593,0.4882608856720059,0.0,OCC(CO)(CCl)CCl,2,2.129240869,OCC(CO)(CCl)CCl
11879,0.5747562820882168,0.7550197802816988,0.0249688236109186,0.3267742227663991,0.3764073676906436,0.0109284999221816,0.011270520712043,0.0051008047451051,0.3488808250276579,0.5110798358768014,9.134120781371808e-05,1.0,0.6675572339020336,0.3569033164421711,0.2966213354934798,0.948248067174934,0.0112314332575173,0.4222656362027309,0.0226540471615092,0.0,0.8580570573999643,0.0260849774746635,0.025112516267865,0.0822734927151941,0.0512502846513989,0.0088227757210538,0.0348862813073299,0.4877636264772773,0.1038291008925868,O=c1[nH]c(=O)c2ccccc2o1,2,2.337477897,O=c1[nH]c(=O)c2ccccc2o1
2734,0.5748584320073811,0.747844557239994,0.007668401987371,0.106245591939094,0.4685799869785755,0.0,0.1358742143987016,0.0335983494488387,0.3524311324911109,0.5046283263474578,9.134120781371808e-05,1.0,0.5702464014358329,0.3573259792178503,0.218106412998525,0.8448495232332672,0.0,0.4647005411509461,0.0069574899876079,0.2261670431739303,0.7168200264590072,0.0376397670439904,0.0273820081271457,0.1788890041994396,0.0803187759551967,0.0186340219704384,0.1745125532653462,0.5354001637858627,0.1921220077249819,CN(C)c1ccc2nc3ccc(N(C)C)cc3[s+]c2c1,2,2.382059801,CN(C)c1ccc2nc3ccc(N(C)C)cc3[s+]c2c1
7595,0.4423305896050853,0.7665850231474515,0.0319285813258378,0.279735647570375,0.4852670338315105,0.0463532837663121,0.0117321871580367,0.0110708833688522,0.3472646824286408,0.4474113868589994,0.0285147803335563,1.0,0.5598206117409704,0.3565866943973925,0.253589570600841,0.946550116871315,0.0117762476968292,0.3661710432916812,0.0289685889262046,0.0280895348853616,0.8561667352180179,0.0347373351509365,0.0310823964952579,0.2332996159561484,0.1736693867564402,0.0137592988927132,0.0348503036306381,0.4879235273099895,0.0,CC(=O)CC(c1ccco1)c1c(O)oc2ccccc2c1=O,0,4.076704509,CC(=O)CC(c1ccco1)c1c(O)oc2ccccc2c1=O
12056,0.5747157134429528,0.7154088233699293,0.0062511134424671,0.3643872858017401,0.2761059578687784,0.0,0.0092301794339251,0.0051008047451051,0.3545161663876146,0.2911033056882253,0.0205244918101572,1.0,0.4861511203933007,0.3589008792465953,0.1540607761528692,0.9581381594224028,0.0,0.5632828328683793,0.0056715935417826,0.0498191036720149,0.6004350943172077,0.0103605389184842,0.0064712018121106,0.0365114503477506,0.0072535438822354,0.0181379443109865,0.0175681150761186,0.5354241895309543,0.1740119400436256,Cc1ccc(C)[nH]1,1,3.207533959,Cc1ccc(C)[nH]1
4571,0.5754786522782911,0.7293450989164777,0.0162513113877946,0.29877406959453,0.3897342754882589,0.0,0.0660258357157577,0.036603019444375,0.3548203243670789,0.3604248377516961,9.134120781371808e-05,1.0,0.6492333777262651,0.361719357627082,0.2072111791279731,0.9729991722247152,0.0,0.4921119009763434,0.0147447064528295,0.1145268778211588,0.7177595759229249,0.0167359490870049,0.0332862245634681,0.0580784370537536,0.0072535438822354,0.0157948917976387,0.2040017835086446,0.5353102537302625,0.3970997797782067,Clc1cncc(N2CCNCC2)n1,1,3.397190805,Clc1cncc(N2CCNCC2)n1
2683,0.9965231435666466,0.93615004386716,0.0230091648686632,0.1127045339269838,0.4127544967486231,0.044449251013048,0.1358730933038988,0.0307164735358783,0.348986768736964,0.5001737072567973,0.009205005846731,1.0,0.8890318901081116,0.363839499067681,0.2482256618490645,0.8451403046483484,0.0170873974379737,0.5504567376919514,0.0310195578384008,0.0616637058756298,0.9966168814276228,0.027966811250859,0.0557549991331276,,0.017271424783737,0.0126250430292799,0.1745125510462917,0.4131884854917208,0.3322475359233772,CNC(=O)N(C)c1nnc(C(F)(F)F)s1,1,2.936546287,CNC(=O)N(C)c1nnc(C(F)(F)F)s1
5942,0.440686304955282,0.7051403143417353,0.00730814149132,0.2802872322910459,0.4314280813087873,0.023439002723562,0.007372426496563,0.0197786656221725,0.3527081174231646,0.3289043090401001,0.123534125605635,1.0,0.4415486617377287,0.3608083550708073,0.1031017997037926,0.967445278173264,0.0,0.510661975826497,0.0066306280418814,0.0289035036829259,0.8538069007236547,0.0,0.0131413065936652,0.0596522949755127,,0.0,0.0347834867677594,0.4882010321045942,0.0,CCOCOC1CCCCCCCCCCC1,3,1.588588491,CCOCOC1CCCCCCCCCCC1
1238,0.9966303081298188,0.9363429902366232,0.0266949068667234,0.2642448205662135,0.5295836887980838,0.100618003387877,0.0660694456171205,0.02480128619443,0.3489164186676452,0.5515508433411551,0.0185863968541636,1.0,0.8476664293460451,0.3572474443631093,0.3285506464477014,0.950021335424726,0.0570389312320638,0.4522023786728664,0.0242201109893859,0.024880933399369,0.9963200059419248,0.0320918685535668,0.0778376107344921,0.1517472680707813,0.1606191511046013,0.0097704595929938,0.2040105872836751,0.413118201371043,0.0865455160139718,O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(OC(F)(F)C(F)F)c(Cl)c1,3,1.788776241,O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(OC(F)(F)C(F)F)c(Cl)c1
4470,0.4437678247028938,0.936363838185316,0.0364377758863002,0.2546176058291334,0.5276174192463887,0.0698113910568745,0.0117559068341903,0.0239635650321191,0.3471759022520432,0.4598173538806374,0.0869273987364421,1.0,0.5582475959350963,0.3565548022722514,0.2031405728171344,0.946499188520639,0.0351109093247975,0.3875927636212286,0.0330597510820566,0.0803919732225964,0.8582274180159564,0.0430720855772835,0.0444136216530222,0.1679914665664331,0.2110132646928263,0.0119392708352356,0.0349041830012103,0.4877249856399098,0.0,CCC(C)C(=O)OC1C(OC(C)=O)c2c(ccc3ccc(=O)oc23)OC1(C)C,2,2.505436311,CCC(C)C(=O)OC1C(OC(C)=O)c2c(ccc3ccc(=O)oc23)OC1(C)C
11238,0.6089644333903552,0.7637986912089545,0.0489162493319345,0.3098905187300871,0.5465542996380074,0.0,0.0119534056922142,0.0407063917541088,0.3526653619407595,0.3929134962341798,0.038731355634728,1.0,0.5811321925176306,0.3565303594263344,0.2407359672928866,0.9465565950457164,0.0,0.5008856495484642,0.0443813868285411,0.0767670325442437,0.7364861118537918,0.0586886574306397,0.0605131421510659,0.3442913393836287,0.135836931736086,0.0225693006450814,0.0195486531297722,0.5229658383791035,0.3674346893137291,CCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(N)nc2ncnn12,1,3.1372200880000003,CCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(N)nc2ncnn12
9236,0.9965237512865468,0.9366564018266872,0.0366396801203507,0.2679230289943742,0.4831248979067577,0.068492238262144,0.010932825481175,0.0227069366369619,0.3471806769387631,0.4909437801532839,0.0378113215037887,1.0,0.8067819954809067,0.3572269408161405,0.2573221709064212,0.9500304336217956,0.0395323682953495,0.5247019691992403,0.033242937447244,0.0265388823119662,0.9966675742284828,0.0644858722889602,0.0606500783932308,0.0927653101892381,0.0541065839745919,0.0254123828074989,0.0608763512627851,0.4131881379214855,0.1766335140208459,CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O,1,3.211330057,CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O
12785,0.580053852002764,0.7065639037792095,0.023302123953364,0.2937730720009506,0.3397515581940608,0.0,0.0097338959985252,0.0122777884369233,0.3416236988147353,0.3355707291830152,0.0179218625024238,1.0,0.7058237977752084,0.3583380504448896,0.2378284734899595,0.9554399578667286,0.0119940883245286,0.5856254618252852,0.0211418616763348,0.0,0.8587607393716318,0.0103605389184842,0.0240323458870147,0.0730229006955013,0.0048356959214902,0.0080613085826606,0.0349103247422853,0.4858676100082584,0.2359400491757122,O=NC1C=CC(N=O)C=C1,1,2.473757455,O=NC1C=CC(N=O)C=C1
12704,0.5735993642276702,0.740925093215224,0.0353965834636473,0.2694409513702329,0.5199830558719681,0.0721461862416719,0.0109249109986744,0.0616580219170756,0.3545282092757376,0.3970891550923998,0.0361190704168532,1.0,0.5938963300997094,0.3574500583130379,0.2035785498849113,0.9509614527013672,0.0242348363867545,0.385784616206165,0.0321150841400118,0.0572634389105794,0.8542351379329512,0.0445467929896465,0.0459258706129779,0.2562942116282243,0.0934701910256704,0.01949674763148,0.0347971325446637,0.4881866880898755,0.0464003392888947,OC(CNCC(O)C1COc2ccccc2O1)C1COc2ccccc2O1,2,1.919933788,OC(CNCC(O)C1COc2ccccc2O1)C1COc2ccccc2O1
2110,0.5755347672835354,0.9361501619230984,0.0215602050713592,0.1158281621785945,0.423486246137861,0.0238309007783555,0.1357577196300318,0.0300103901975116,0.3490726386760547,0.4137904931220664,0.038731355634728,1.0,0.673135215975809,0.3591724962880543,0.1696866333787915,0.8480419217316172,0.0,0.5363631399441731,0.0297049262764677,0.0545211208581261,0.8557262384651791,0.0234334843424854,0.0387732866960148,0.0268512759476997,0.017271424783737,0.0172071648288032,0.1745136294143533,0.4877039972332478,0.2368390005916742,CON(C)C(=O)Nc1cc(C(C)(C)C)ns1,2,2.6872292210000004,CON(C)C(=O)Nc1cc(C(C)(C)C)ns1
12564,0.5751832436176716,0.7748571370982118,0.0122528157722836,0.300872722820639,0.431150037520975,0.0,0.0117215253034361,0.0046793881286322,0.3526840457853514,0.3488385003274549,0.0578631915832049,1.0,0.4883884173433666,0.3566076511340325,0.1784464103126765,0.9469744388545488,0.0,0.4443705667515087,0.0111168980442161,0.0771046938340405,0.7172758596612636,0.065481550747691,0.0133491064897803,0.199655898999386,0.088255949006193,0.0382990289164943,0.0176127330821885,0.5353111657839914,0.1570450889481489,CCn1c2c(c3cccc(N)c31)CCCC2,2,2.292823851,CCn1c2c(c3cccc(N)c31)CCCC2
11092,0.5761167350316809,0.753186443528766,0.0402106138284605,0.0950516459585787,0.5105910737595735,0.0362157852837298,0.1390726416820785,0.0520777393599395,0.3418243227580329,0.3927343709643105,0.0676122194780556,1.0,0.6742236341100349,0.3591154140741543,0.1860538534804349,0.8350047173079113,0.0,0.4956592989346267,0.0546577827266032,0.2088942572869303,0.8546384841995185,0.0225375006214616,0.0579136268897452,0.1575567579389942,0.0548168026154831,0.0159670475282308,0.1753677675454255,0.4880048617624656,0.1906279832057786,CC(=C(CCO)SSCC1CCCO1)N(C=O)Cc1cnc(C)nc1N,2,2.258064491,CC(=C(CCO)SSCC1CCCO1)N(C=O)Cc1cnc(C)nc1N
3398,0.5815753145335452,0.7308085715695197,0.0318454442882875,0.3461538363359673,0.3725370403976996,0.0366770776463699,0.0109135845255964,0.0162358704725341,0.3468504999114164,0.434694737001834,9.134120781371808e-05,1.0,0.692850004957878,0.3572462721694911,0.2802662559586895,0.9500510432179552,0.0108118540460491,0.5243998676238818,0.0288931592464215,0.0530777646239325,0.9952010071633272,0.0084593446035109,0.0293722688064268,0.0912074114891395,0.0190096627068851,0.0060459814369954,0.034961374583361,0.4852862296192948,0.1049085949488257,O=C(O)c1ccc([N+](=O)[O-])cc1,2,1.930772356,O=C(O)c1ccc([N+](=O)[O-])cc1
7492,0.5747171307331451,0.7625024010638313,0.0307290326411845,0.2807928223346329,0.5164617100181288,0.047020697610018,0.0116951300643726,0.0311714805834566,0.3489014757118264,0.4567544043256928,0.0482058353433089,1.0,0.5807915255085209,0.3565549689016519,0.2018030059074982,0.9466317532896116,0.0059250464290919,0.3812539105227476,0.0278802464036206,0.0536485676304989,0.8566430314947223,0.0466110163391477,0.0386247759816636,0.2842153843831898,0.1543306460448015,0.0265994105251685,0.0348498642036793,0.4879069346338026,0.0497149334618928,CCOC(=O)c1c[nH]c2cc(OCC3CC3)c(OCC3CC3)cc2c1=O,2,2.076040584,CCOC(=O)c1c[nH]c2cc(OCC3CC3)c(OCC3CC3)cc2c1=O
1000,0.4446627440472481,0.9402161973201052,0.0503572913161384,0.0331467382877181,0.5525023185069109,0.0848798113649088,0.1359932989719162,0.0262860389827854,0.3449388997422455,0.5538177292086589,0.0205244918101572,1.0,0.7805769337202886,0.3564828424167019,0.3448218022353868,0.8444524679122253,0.02064379631807,0.5071466630763044,0.0719958334081643,0.1321944623385968,0.8559924785948493,0.1005354953689855,0.086911657711621,0.1742995649992392,0.3094227087589176,0.0752321569260574,0.2040106067553492,0.4877607467607171,0.0,Cc1cc(Cl)cc2sc(-c3sc4cc(Cl)cc(C)c4c3OS(=O)(=O)O)c(OS(=O)(=O)O)c12,2,2.105166301,Cc1cc(Cl)cc2sc(-c3sc4cc(Cl)cc(C)c4c3OS(=O)(=O)O)c(OS(=O)(=O)O)c12
13,0.5961206241027159,0.7722404443488652,0.0106613353391793,0.2185817729681225,0.416391635138378,0.0,0.420040806153473,0.0095281045144606,0.3490677607294021,0.4341038291962609,0.0103079165089854,1.0,0.6610208630138686,0.357450542808206,0.2608078632614308,0.8653168671600321,0.0,0.4394742482064531,0.0096729584597977,0.0308318529378149,0.8556888638142287,0.0566463448610698,0.0260594782560327,0.075347227356973,0.0479013483916122,0.0366026164066295,0.9999563734582272,0.4880198105622788,0.180365762706931,Cc1c(I)c(=O)n(-c2ccccc2)n1C,2,2.1832366640000003,Cc1c(I)c(=O)n(-c2ccccc2)n1C
11665,0.4423304695943566,0.7081152518565905,0.0171697777073972,0.3141346990809184,0.3332596165212107,0.0354438884111308,0.0063807709512967,0.0186218507747396,0.3472604769089003,0.3919694804092256,0.0394734512273189,1.0,0.5434581485270018,0.3614646345924284,0.1430094019005838,0.9702446352704588,0.0,0.4098776279569947,0.0155780248199565,0.0280895348853616,0.8565747099109259,0.0,0.0177242509249553,0.041881800442451,0.0048356959214902,0.0,0.0348438307957438,0.487913102188738,0.0,CCOC(=O)CCC(C)=O,3,1.283813635,CCOC(=O)CCC(C)=O
12956,0.5740661291355311,0.9363850442720006,0.0184524634296007,0.2687318311220366,0.4381032203819961,0.0354438884111308,0.0660855772997595,0.017855638744789,0.3489148765796614,0.4738293394695251,0.0287893285198262,1.0,0.7325056905265561,0.3574456310695183,0.2882375356408017,0.9507658119023076,0.0174709661445171,0.4438554990968386,0.0167417970223235,0.0,0.8567098192671264,0.0700048492164368,0.0373129341274957,0.0927653101892381,0.0541065839745919,0.0217099427177691,0.2040106040271684,0.4879118363092591,0.0812698200498084,CC1(C)OC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O,2,1.960792534,CC1(C)OC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O
8598,0.4404131035487579,0.9356474681031708,0.0109622122369801,0.0276658296687781,0.3696772765007919,0.0328512176329117,0.6409655434458157,0.0289992416275061,0.3418492852804505,0.5394329278949052,0.0307410671113289,1.0,0.5636524273775133,0.3604377521213494,0.1431094002169482,0.4909013099780129,0.00873915549145,0.490203323111912,0.0099459420628221,0.0867105110487778,0.853949762763672,0.0,0.0269485301481811,,,0.0,0.1399243084424311,0.4882797866118583,0.0,C=C[Si](OCC)(OCC)OCC,3,1.48352352,C=C[Si](OCC)(OCC)OCC
9315,0.5764806049478419,0.94133314237353,0.0760030879471089,0.0314316619540219,0.5531001188029947,0.1005359362758437,0.1359646034128364,0.0671743564167378,0.345382037912063,0.4509997678232065,0.0169724083022326,1.0,0.7714233251470624,0.357093127077903,0.2307724562208054,0.846100616938659,0.036668578959245,0.3929577313988891,0.0749771017043515,0.0286317194552897,0.8568597486246019,0.0233630321466182,0.1011021340288083,0.1315849425200223,0.0999786677546741,0.0083775576243955,0.1745597972154739,0.4878668587692019,0.1907186334541137,COC(=O)c1ccc(CNS(C)(=O)=O)cc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1,3,1.82695115,COC(=O)c1ccc(CNS(C)(=O)=O)cc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1
12167,0.5732453113365878,0.9365752286146946,0.0219640135394603,0.2510853674145439,0.4476680475554089,0.0243535917590549,0.0110440627163689,0.024689890359582,0.3524455420651509,0.3332734960752588,0.0644609605763771,1.0,0.5228814932288436,0.3571935148097844,0.15057375343378,0.9497550286520696,0.0055595223406923,0.3750838141876418,0.019927803020779,0.0545211208581261,0.8535874970189262,0.021666590900013,0.0179819154197808,0.1435980287168507,0.0190096627068851,0.0252841765656193,0.0347607233879152,0.4881987350410939,0.0605629434248786,COc1ccc(C(CN)C2(O)CCCCC2)cc1,2,2.454808286,COc1ccc(C(CN)C2(O)CCCCC2)cc1
3972,0.4428573479597761,0.9410545254023988,0.0244779191987173,0.0212405244501277,0.4445702580739469,0.0544032134348342,0.1429070640953385,0.0292702398910979,0.3456967886149543,0.4686772285981725,0.0175316273635084,0.872165551086673,0.7207090576690105,0.3572161976701729,0.2199900424997655,0.8269885584152789,0.0164331084819162,0.4476931148620888,0.0402686733356081,0.1412268722109727,0.8551567066413889,0.0132021622020601,0.0504330310631128,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.174835054388795,0.4879419000028006,0.0,COP(=S)(OC)Oc1ccc(S(C)(=O)=O)c(C)c1,1,3.394917947,COP(=S)(OC)Oc1ccc(S(C)(=O)=O)c(C)c1
11194,0.4422699119317945,0.708027897026265,0.0104119242265286,0.2785774605328415,0.4063198670395502,0.0235816948864559,0.009289207961181,0.0127756549743119,0.3472550036952242,0.3894034054910494,0.0781134656542333,1.0,0.4594845966091582,0.3587565581179623,0.1169609309652168,0.9574322752724032,0.0,0.4102481982523095,0.0094466694204486,0.0280895348853616,0.8565177824616583,0.0,0.0122456028020321,0.0825697972302935,0.0086357123918685,0.0,0.0348392825778435,0.4879543238649013,0.0,C=C(C)CCCC(C)CCOC(=O)CC,3,1.451956232,C=C(C)CCCC(C)CCOC(=O)CC
6931,0.574043891225313,0.706884234721018,0.0092915536728755,0.2884373414880004,0.3822967017076261,0.0126340903972739,0.00609878057093,0.0361963303501757,0.3524233889635892,0.2573496332241789,0.0776459182479123,1.0,0.4642463929347135,0.3618774678137005,0.0874781363182539,0.9727789266628885,0.0,0.5438752258256134,0.0084301646881341,0.0286317194552897,0.7119196650696639,0.0,0.0128495560351292,0.0280503908439368,,0.0,0.0347353469629278,0.4883122057882153,0.1044114152102377,CCCCN(CCCC)CC(C)O,2,1.973747302,CCCCN(CCCC)CC(C)O
7298,0.5761065256932392,0.9389945191134096,0.0251786456580692,0.0205494346110892,0.4794521049434919,0.0462153613545281,0.1429096842309783,0.0527063764447742,0.3490582896338954,0.4923925209849445,0.0491308074672149,0.8821354601580402,0.7664702562021605,0.3622057902598901,0.1884450470455806,0.8270220794713093,0.0126412114032163,0.5346914469072461,0.0560693953054003,0.0572634389105794,0.8568844245966258,0.0122566491390155,0.0727022859095253,0.0183520622359803,0.009937452469845,0.0172071648288032,0.1748353550464889,0.4876635347904862,0.1772169695617982,CSC(C)=NOC(=O)N(C)SN(C(C)C)P1(=S)OCCCO1,2,2.810108128,CSC(C)=NOC(=O)N(C)SN(C(C)C)P1(=S)OCCCO1
6709,0.5756366485957558,0.7370173207494998,0.0061758942180169,0.095238345176982,0.3269169877564722,0.0,0.1390826686408915,0.0278392786887275,0.3491794933922889,0.3192309668392595,9.134120781371808e-05,1.0,0.7599061612266769,0.3639569230553899,0.3556990176265517,0.8345506926077014,0.0,0.520037241261939,0.0353046820279807,0.0286317194552897,0.7181552483777548,0.0442736107686289,0.033202266086499,0.0233287394257254,0.0072535438822354,0.105610418586418,0.1753681649124062,0.5352844028067116,0.2926184331175156,S=C1SSC2=NCCN12,1,2.666446545,S=C1SSC2=NCCN12
6310,0.4435689459032359,0.9383263856526362,0.0514578673370415,0.0305364682283622,0.5265773006524596,0.1150103898181129,0.1357698420768334,0.087593214921688,0.351434590248564,0.5276538757555612,9.134120781371808e-05,0.6260454126083437,0.7399604115925197,0.3607865289675465,0.1951366270050294,0.8697063152530925,0.0471358178627265,0.5505840005394654,0.0537346671216393,0.1028943469189687,0.855629649383549,0.0,0.1008057600242303,,,0.0,0.2040281859553803,0.4879266450637531,0.0,O=P(OCCCl)(OCCCl)OCC(CO)(CO)COP(=O)(OCCCl)OCCCl,2,2.04574945,O=P(OCCCl)(OCCCl)OCC(CO)(CO)COP(=O)(OCCCl)OCCCl
8429,0.5815763687958186,0.937865973714016,0.0280409350937271,0.021242204288188,0.4636061540154884,0.0457574845886798,0.1429066962458217,0.0183970731864513,0.3472683774608923,0.4715333223332049,0.0205244918101572,0.8604848577392415,0.8542762160079053,0.3574336178518927,0.268193811264783,0.8269888292327757,0.0115556003608853,0.4509216014527401,0.0404913704854438,0.0516521273234071,0.9952014556298086,0.0160413042753415,0.0628142989038026,0.0748534228538246,0.0479013483916122,0.0045344860777466,0.2040105869730179,0.4852853463931628,0.0630126792378873,CCOP(=S)(OCC)Oc1cc([N+](=O)[O-])c(Cl)cc1Cl,1,3.556489448,CCOP(=S)(OCC)Oc1cc([N+](=O)[O-])c(Cl)cc1Cl
10999,0.4399137042220753,0.7300063125839202,0.00365407074566,0.2270820802492495,0.4739352790560379,0.011719501361781,0.2091794506491887,0.0121294814454369,0.3524354167396812,0.306741820045169,0.1038430705958823,1.0,0.4723012151146992,0.357026474222229,0.1564387372013653,0.9489603276882292,0.0,0.5004694195655995,0.0033153140209407,0.0522213511292172,0.8533591273119511,0.0136396140627531,0.0124870549244671,0.2184902321796174,0.0349164124699611,0.0282603357094624,0.5908965432376365,0.4882403619807743,0.0,CCCCCOC(CBr)c1ccc(C2CCCCC2)cc1,1,3.150257712,CCCCCOC(CBr)c1ccc(C2CCCCC2)cc1
4815,0.9969792584792588,0.9675829061041352,0.016017735901344,0.2404520924580681,0.4917956574482457,0.090442295771294,0.0115472086380677,0.0228738552704382,0.3524333037061457,0.4980484511787466,0.0263089590090474,1.0,0.6746540559458607,0.3569008839863987,0.2737323669266679,0.9483250463990271,0.0400940202004992,0.6166764328362153,0.0145327849715342,0.0,0.9970785815827498,0.0219780219780219,0.0454965855770794,0.1595779029699106,0.0222338363809502,0.012091962873991,0.0609033365477861,0.4130334780153505,0.0,Oc1ccc(C(c2ccc(O)cc2)(C(F)(F)F)C(F)(F)F)cc1,2,1.995158835,Oc1ccc(C(c2ccc(O)cc2)(C(F)(F)F)C(F)(F)F)cc1
4260,0.5769659243747551,0.7087187254149637,0.0198301629090045,0.2982976034173226,0.3152335783079019,0.0235816948864559,0.0084054461662577,0.0122672651412479,0.3253620537248399,0.3995561506167464,0.0193148488112453,1.0,0.653662099173727,0.3595052466162393,0.2081525691523136,0.9611426700194652,0.0119837555257806,0.4330754345253584,0.0179917745730141,0.0302896683678868,0.8565468357103653,0.0,0.01769659805675,0.0298114743736508,0.0072535438822354,0.0,0.0348392908906507,0.4879543224804131,0.1187779022252663,C=CC(C#N)OC(C)=O,0,3.578837092,C=CC(C#N)OC(C)=O
1461,0.5818343044860168,0.9361846911549498,0.0445693699400225,0.2654126419533907,0.4735338266646111,0.047943282335298,0.0113363095111508,0.0160506598092087,0.3468357928798246,0.4962619331595359,0.0591645062370716,1.0,0.6649280973219573,0.3569069397792949,0.2034148892125712,0.9484222396748048,0.0267187208673359,0.4536569595297632,0.0404374921427416,0.0811672995092941,0.9953581924791484,0.0134061254318108,0.0484262406992346,0.0406282829902864,0.1055262482315027,0.0039269801364354,0.0349825744241291,0.4852275401809126,0.1203384040756322,CC(=O)Oc1c(C(C)(C)C)cc([N+](=O)[O-])c(C)c1[N+](=O)[O-],0,3.84845158,CC(=O)Oc1c(C(C)(C)C)cc([N+](=O)[O-])c(C)c1[N+](=O)[O-]
11367,0.4413918597584927,0.7042777614189909,0.0067578534808685,0.284483164253584,0.3323938275555202,0.0118621935246749,0.0072047712651839,0.0064171610508044,0.3418097367583005,0.3163863146464714,0.0678968903530615,1.0,0.4316844393716414,0.3608159141705957,0.1017626682389759,0.9674168036470489,0.0,0.5333007297067415,0.0061313553995079,0.0258894014028364,0.854610042109699,0.0,0.0056418184909758,0.034874270678358,,0.0,0.0348049502002037,0.4880212616479707,0.0,CCCCCCC(C)C=O,3,1.277966587,CCCCCCC(C)C=O
10460,0.5741060447212389,0.9385739947066796,0.0445970822858726,0.0169419112473577,0.3998454942096011,0.0413803534171798,0.209370419528923,0.0287667169083793,0.3471692986139604,,9.134120781371808e-05,1.0,0.7770123709348649,0.3574507310881114,0.2338557494211066,0.7556504613512053,0.0200539122198937,,0.040462635369336,0.0,0.8556580398444108,0.0088432731222457,0.0417560362616778,0.0812565659805728,0.0140064392381388,0.0060459814369954,0.5475430060303138,0.4879875791275464,0.1640533157375607,NC(=O)Nc1ccc([As](=O)(O)O)cc1,2,2.708,NC(=O)Nc1ccc([As](=O)(O)O)cc1
11382,0.143653715317561,0.9368022697568084,0.0,0.2606513918060004,0.5837553763483488,0.0,0.0120159554481981,6.257541731269304e-05,0.3538239307297364,0.3037625561384693,0.1591039724710164,1.0,0.3818379285883065,0.3571085663844853,0.1540003174855148,0.9493719463016936,0.0,0.5781153189987498,0.0,0.0,0.6019910713574163,0.0384076240814599,0.0,0.3124322130454616,0.0518202868610117,0.0192381951286237,0.0029718705947256,0.7855927680987818,0.0,CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C,2,2.290393107,CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
178,0.4407283591328543,0.7398463539182664,0.00730814149132,0.3406668462089787,0.3250882525952105,0.023439002723562,0.0106852400458405,0.0069294591738843,0.6254353330690603,0.455038741020586,9.134120781371808e-05,1.0,0.5570410521950523,0.3574503909338311,0.2472367648226049,0.9509657545920136,0.0,0.4198420815903264,0.0066306280418814,0.0,0.8541634115904959,0.0259013472962105,0.0134580564902175,0.0683662632514844,0.0145070877644708,0.0134507661944844,0.0347843194195888,0.488203436613066,0.0,c1ccc2c(c1)OCO2,2,2.323369471,c1ccc2c(c1)OCO2
13192,0.4399789577415576,0.7042508437679634,0.011662938696332,0.2797339656470882,0.3329006366812471,0.0243535917590549,0.0069852270882434,0.0252610819904528,0.3524254265872854,0.285339441673392,0.0394734512273189,1.0,0.4668856631917988,0.3609539235384684,0.0918327985214246,0.9681544885234756,0.0,0.4966241104207364,0.0105817065067078,0.0289035036829259,0.8532392908199867,0.0,0.0121496414227559,0.0341831316257422,,0.0,0.0347571162862001,0.4882129221296311,0.0,CCCC(C)COCCO,2,1.639,CCCC(C)COCCO
12565,0.575269691321499,0.7670821385225721,0.0087095944100239,0.1126180071722753,0.3775727729201475,0.0,0.1358737860574601,0.0046793881286322,0.3490356704659972,0.4301704966221892,9.134120781371808e-05,1.0,0.76959902990231,0.357408904260121,0.3181894727094743,0.8449740918271674,0.0,0.4831034279872447,0.0180456529157163,0.0308318529378149,0.8556748184463231,0.0513962768306942,0.0255006535789044,0.0676609755660857,0.0512502846513989,0.0422759702006441,0.2040017853278994,0.4880200444673442,0.1104819025462098,Cn1c(=O)sc2cccc(Cl)c21,2,2.012493687,Cn1c(=O)sc2cccc(Cl)c21
9635,0.5747653988160557,0.7568527201117841,0.0210178348740077,0.293104678372826,0.5223723097832156,0.0354438884111308,0.0110737456602069,0.0563972557377309,0.3488981248854077,0.3818259368478648,0.0194060536876056,1.0,0.5954542506163107,0.3572399886620041,0.2108224819430114,0.9500436072512214,0.0061200600423294,0.4962043512409937,0.0190693414270576,0.0821443723099485,0.8558544101920449,0.0348605217038351,0.0408713645345318,0.2709773828196909,0.0957975900133274,0.0261034248123733,0.034817817343394,0.4879708783383381,0.1553835245037699,CC1N(c2ccccc2)C(=O)c2ccccc2N1C(=O)CN1CCOCC1,2,2.330319897,CC1N(c2ccccc2)C(=O)c2ccccc2N1C(=O)CN1CCOCC1
6894,0.574947934719326,0.7263997214693106,0.0245650151428175,0.267944763586192,0.4339996455137933,0.0369876821563288,0.0660245243266168,0.0419460381856371,0.3524247742795547,0.4388155429153291,0.0274880138659595,1.0,0.6458172670426007,0.3572461158575714,0.194258286492194,0.9500455690266296,0.0180944511334862,0.4223120872438578,0.0222876744311344,0.0,0.8536042216126727,0.0063445084526332,0.0299841540684777,0.1200862573651649,0.0380193254137702,0.0069812980203296,0.2040017841071737,0.4881681211027385,0.0733687053485019,CO/C(O)=N/C(Cc1ccccc1)C(O)CCl,2,1.867075023,COC(O)=NC(Cc1ccccc1)C(O)CCl
10449,0.4413920622242933,0.7152047165664903,0.0067578534808685,0.3508571574321274,0.3558880310832987,0.0118621935246749,0.0112459260191489,0.0064171610508044,0.341812602784688,0.3432871229322385,0.0103079165089854,1.0,0.4787549933381174,0.357014380365854,0.2169144943476239,0.9489039834147672,0.0,0.5389144919529656,0.0061313553995079,0.0,0.8546118366224351,0.0063445084526332,0.0056559910831972,0.0874485241411808,0.0072535438822354,0.0069812980203296,0.0348049541936821,0.4880212536931054,0.0,C/C(C=O)=C/c1ccccc1,2,1.853,CC(C=O)=Cc1ccccc1
9059,0.4395934510959531,0.7395709601826668,0.016017735901344,0.296950189298908,0.3209050782801613,0.0252681807945478,0.0660271696049641,0.0103867997195363,0.3543451502614697,0.3777738991295277,9.134120781371808e-05,1.0,0.6731366453016034,0.3574422726161309,0.2813770792466522,0.9507615127834892,0.0,0.6329086550116834,0.0145327849715342,0.0265388823119662,0.7123955671117284,0.0179449798006093,0.0174063856853451,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.2040017819423335,0.4882608159788667,0.0,Oc1ccc(Cl)c(O)c1,1,2.593012761,Oc1ccc(Cl)c(O)c1
5801,0.4429098621763354,0.9587535805414968,0.0399453670896098,0.2336058325145232,0.5925052122229015,0.0725742627303536,0.0109860490491365,0.0346600522761179,0.3468412951641814,0.4363254566081028,0.1753590977040846,1.0,0.491824879982736,0.3576733168301995,0.1552081911262799,0.9521328583525422,0.0231499808134788,0.4162748774450375,0.0362421651909986,0.0768514919402623,0.8566873116947581,0.0851589387472486,0.0350981218104045,0.2892338115939121,0.0749526949452396,0.0435118134296321,0.034875379099033,0.4878635758895662,0.0,CC1(C(=O)O)CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(OC(=O)C=CC(=O)O)C(C)(C)C5CCC43C)C2C1,3,1.965960152,CC1(C(=O)O)CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(OC(=O)C=CC(=O)O)C(C)(C)C5CCC43C)C2C1
3769,0.5732480756809271,0.9409857177908284,0.0354797205011975,0.0322154677308135,0.4482601242464045,0.0438100100060423,0.1359166357713241,0.0198531053407251,0.3457544772642182,0.4501675383505686,0.0175316273635084,1.0,0.6845194335707805,0.3559491044616309,0.2329467200417848,0.8461933959278821,0.0100431069485116,0.3822805467656249,0.0352005172320899,0.0235634225427433,0.8550610606974901,0.0259185590438408,0.036456068234715,0.1693113526006783,0.0701041921780055,0.0097704595929938,0.1745516915030696,0.4879407365043219,0.0622822228008809,CCOc1ccc2cc(S(=O)(=O)O)ccc2c1N,3,1.42696528,CCOc1ccc2cc(S(=O)(=O)O)ccc2c1N
655,0.4402693496564702,0.9363738186101666,0.0109622122369801,0.2619719040881338,0.5251268860176277,0.035158504085343,0.0114315059595661,0.0134201716986649,0.3526085836661563,0.3507148071981723,0.0484803835295788,1.0,0.4853960797133061,0.3571417220324558,0.1983364042497703,0.9495029706330692,0.0,0.3793572438330206,0.0099459420628221,0.0236892679203112,0.854082764079393,0.0255483204933632,0.020071690715849,0.2326758939010051,0.0278867520995128,0.0190732608943206,0.0347720338288473,0.4881904365437129,0.0,CCOc1ccc(C(C)(C)COCc2cccc(Oc3ccccc3)c2)cc1,3,1.575716939,CCOc1ccc(C(C)(C)COCc2cccc(Oc3ccccc3)c2)cc1
7186,0.4435855103198505,0.9378638664208964,0.022922068924563,0.0212426661362755,0.4567593284493302,0.0445051907864404,0.1429066623704374,0.014436951364793,0.3490043249110772,0.4699899681513863,0.0103079165089854,0.8723292327095304,0.697350551166169,0.3565319165884628,0.2478200154774189,0.8269885892568999,0.012252668676472,0.4061276443651561,0.035847057344516,0.1905005888209853,0.8580583048170037,0.0285878932900049,0.0448399008946967,0.1265682497800146,0.0668855020008918,0.0084423393700178,0.1748346638306281,0.48775365665502,0.0,COP(=S)(OC)Oc1ccc2c(C)cc(=O)oc2c1,0,4.284390238,COP(=S)(OC)Oc1ccc2c(C)cc(=O)oc2c1
8882,0.5740438065721862,0.705112403146412,0.0092915536728755,0.3196796680269216,0.2933363230902311,0.0126340903972739,0.0040609025714453,0.0367047201832398,0.3524228677165493,0.2524890731496862,0.0205244918101572,1.0,0.5070753432179701,0.3635950011049519,0.0827229473008556,0.9814801748892203,0.0,0.5425607046160281,0.0084301646881341,0.0286317194552897,0.7118960770812186,0.0,0.0125541319146645,,,0.0,0.034735301660163,0.488312249861789,0.1622410644694162,CCN(CC)CCO,2,1.948324035,CCN(CC)CCO
6956,0.5749808281975903,0.7553502423890696,0.017838832914349,0.2801605290664264,0.5195676666124305,0.0243535917590549,0.0660696144811683,0.042095471092231,0.3526293748680568,0.3906560065704567,0.047921164468303,1.0,0.6190295516935275,0.3572426997317879,0.217453128088286,0.949743794063942,0.0,0.3884273113920146,0.0161850541477344,0.048404386646586,0.8536040678790556,0.0400723589724663,0.0384390569870628,0.2636738505332148,0.1014178258656448,0.0396149665984316,0.2040105836716458,0.4882139717544662,0.0968999965720915,CCN1CCCC1C/N=C(\O)c1cc(Cl)cc(Cl)c1OCc1ccccc1,2,2.849535642,CCN1CCCC1CN=C(O)c1cc(Cl)cc(Cl)c1OCc1ccccc1
8244,0.5740532979277451,0.7352468864963959,0.0080405392030721,0.1184878636111145,0.4000711523844719,0.0118621935246749,0.1356451684189809,0.0288511381089627,0.3491441092228085,0.361031724160176,0.0768121510003667,1.0,0.5481443335415035,0.3607881643389174,0.1326788010386311,0.8493821827065807,0.0,0.5088524727596226,0.0163826080709757,0.0550633054280542,0.8556495742271161,0.0051802694592421,0.0194167754502252,0.0738451303136452,0.0072535438822354,0.0222143542724669,0.1745016959290071,0.4880208549560272,0.0968423532766786,CCSC(=O)N(CC)C1CCCCC1,2,1.828019097,CCSC(=O)N(CC)C1CCCCC1
5641,0.574948533315536,0.7400606263567485,0.0318731566341376,0.2695864620393579,0.4647287955322441,0.0604266848798909,0.0106971951773985,0.0483428472816756,0.3528866011525934,0.4388577764892528,0.047453617061982,1.0,0.6045823024573602,0.3574500583938982,0.1806478078235754,0.9509614528055156,0.0181561160679105,0.3858784984286159,0.0289183024730159,0.0,0.8540354830803901,0.0222733964948232,0.0384128115623109,0.1289274763477353,0.0618474377549015,0.0097483738157399,0.0347972130173506,0.4881472723708694,0.0603136731177069,CC(C)/N=C(\O)OCC(O)C1COc2ccccc2O1,2,2.273090824,CC(C)N=C(O)OCC(O)C1COc2ccccc2O1
13147,0.5749400692248001,0.9389178764888602,0.0364932005780003,0.2569008512634368,0.590643413388554,0.0363584774466237,0.012241082030642,0.0272441054610422,0.3489249390289359,0.3829385252883046,0.0083561779174827,1.0,0.559735484286642,0.3567999778419388,0.2668783515804826,0.9478892333495148,0.0231816071872899,0.5330244121138814,0.0331100375352453,0.1303791519701886,0.8558304879678861,0.1411651548327758,0.0381802305613466,0.6407247940338903,0.4126901670679685,0.1033651399088288,0.0348173308320444,0.4879716182367969,0.0976628591547719,O=C1NC(=O)C2C3C(C(O)(c4ccccc4)c4ccccn4)=CC(/C3=C(/c3ccccc3)c3ccccn3)C12,0,5.129,O=C1NC(=O)C2C3C(C(O)(c4ccccc4)c4ccccn4)=CC(C3=C(c3ccccc3)c3ccccn3)C12
2534,0.5742387618181268,0.9378643019741062,0.0257606049209208,0.0307407670371673,0.4308548568297149,0.0567332980364574,0.1357304749288026,0.0385936691145792,0.3490135915195746,0.5700102309681857,0.0307410671113289,0.8352924517022168,0.6475293746442039,0.3592249572284794,0.1453950388597978,0.8698214936558691,0.007764696462892,0.463932641903484,0.0268960686769274,0.0882448178856054,0.8558084493289483,0.0,0.0450211338857412,0.0268512759476997,0.0072535438822354,0.0,0.1650821897253884,0.487960168174261,0.0726487822780183,CCOP(=O)(OCC)O/C(C)=C/C(=O)N(C)C,0,4.468999999999999,CCOP(=O)(OCC)OC(C)=CC(=O)N(C)C
2122,0.5771323127276633,0.7621750025338427,0.0497040717353866,0.2608310142205643,0.5577167785247266,0.0496217725536028,0.0114741773529443,0.0670864319717268,0.3526586438332196,0.4128634495572147,0.0450343310641583,1.0,0.6316740364691462,0.3569839622985639,0.2227339026633203,0.9487640893231258,0.0309157481195045,0.5026286253078278,0.0450961728417233,0.0545211208581261,0.8534818523221676,0.0868866889563386,0.0594469858299754,0.3352698649140321,0.17144789523529,0.0469106510527183,0.0347710484683764,0.4882020146240937,0.2003370141910576,OCC1OC(n2cnc3c(NCC(c4ccccc4)c4ccccc4)ncnc32)C(O)C1O,1,3.430680099,OCC1OC(n2cnc3c(NCC(c4ccccc4)c4ccccc4)ncnc32)C(O)C1O
1403,0.574940136061459,0.935209177597764,0.0878125061857914,0.1187148715162952,0.6260719925559098,0.0955267529071045,0.1356644233481676,0.0885744636675596,0.3468394357225481,0.4617431776185789,0.1220393449531226,1.0,0.6455657352300928,0.3566594554847327,0.1920215104704077,0.8490490372122083,0.0713475487448647,0.430209719955447,0.0887591817675687,0.1309864031813091,0.8570457912623214,0.0403563246952364,0.0927116058168842,0.4370762788849912,0.2528221472306525,0.0276498401809351,0.1745026223909511,0.4878632228731677,0.1484611375816782,CCC(C)(C)OC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(N)=O,3,1.976719148,CCC(C)(C)OC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(N)=O
10005,0.6057669080253205,0.7122210607099078,0.0110691027138304,0.2981370246785993,0.371413791999727,0.0,0.0660272147477785,0.0193747825076058,0.3529466513999674,0.3298639559896845,9.134120781371808e-05,1.0,0.6400242472983365,0.3574490252803395,0.2173891867319917,0.9509310805906992,0.0,0.5183488066431883,0.010042923079686,0.0836365065494514,0.7428538740691513,0.0125062767852494,0.025590965210804,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.2040017830299224,0.5239096127032552,0.3097990003912542,CN(C)N=Nc1ccc(Cl)cc1,1,2.705263443,CN(C)N=Nc1ccc(Cl)cc1
12824,0.4399149893635159,0.7069581746031754,0.00365407074566,0.2619907467487152,0.3126549543831511,0.011719501361781,0.1360037433158604,0.0111717386288116,0.3473372024412633,0.345767699083603,0.038731355634728,1.0,0.5884086857234758,0.3615902675836818,0.1665892606745057,0.8434981342601219,0.0,0.3967801507733347,0.0287782187819902,0.0,0.8535960839867204,0.0,0.0176380160922062,0.0156008683182751,,0.0,0.1745251850079189,0.4882404246916333,0.0,CCCCCOC(=S)S,2,2.215624347,CCCCCOC(=S)S
5327,0.5779075897931374,0.7293447360196093,0.0206971634434569,0.1184623253173922,0.4265332202523457,0.0,0.1356451773861021,0.0277094220504887,0.3252506546709023,0.3760998447834271,0.0097486974477096,1.0,0.7224374636548666,0.3583546697331382,0.2858232796253671,0.8493939480337321,0.0,0.5015049314103106,0.0278658788455666,0.1095404613032501,0.7251543323257912,0.0270964880054891,0.0388640450126049,0.1019744704302748,0.011514283189158,0.0390861965221392,0.2040017869119014,0.5347462728747029,0.3092785572939037,N#C/N=C1\SCCN1Cc1ccc(Cl)nc1,1,2.755,N#CN=C1SCCN1Cc1ccc(Cl)nc1
9842,0.573609587477373,0.7573701197602106,0.0195292860112037,0.2928123802707122,0.5063103173943088,0.0244962839219488,0.0661211435644706,0.0111961671869409,0.3491236947962959,0.3956613760935015,9.134120781371808e-05,1.0,0.655769827324834,0.3566162642651637,0.3238717787554995,0.946869521069168,0.0058633814946676,0.56021787496378,0.0177187909699897,0.0711924829026316,0.8556476755828244,0.0367808344650876,0.0362004351959339,0.2906862517988157,0.1591129553570506,0.0167517576133235,0.2040193937186851,0.4880122510954501,0.0507667517798291,O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(Cl)cc(-c2ccccc2)c1O,2,2.594026616,O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(Cl)cc(-c2ccccc2)c1O
11499,0.5751576340614053,0.742747075233868,0.0015360557414042,0.2987394249955321,0.4803269518990786,0.0112994889368166,0.0119422118015785,6.257541731269304e-05,0.3527072915443116,0.4436279508014903,0.1147100698346902,1.0,0.4223385663381172,0.3563346614723666,0.1430495475831414,0.9456580233801604,0.0,0.5908490482712573,0.0013936531312296,0.0781918397400712,0.5954997094690077,0.0230495558237507,0.0074408574519851,0.1054160065628326,0.0145070877644708,0.0112819549522427,0.0176102593599131,0.5353173873262007,0.0636637840642734,CCCCCCCCCCCC[n+]1ccc2ccccc2c1,1,3.11320777,CCCCCCCCCCCC[n+]1ccc2ccccc2c1
3455,0.5747631695348978,0.7354654850859337,0.0093232249252756,0.3101701601245743,0.3211559023684959,0.0118621935246749,0.005038560840529,0.0435465947825855,0.3491123536792714,0.3857989768770046,0.0095658209163945,1.0,0.5884086857234758,0.3626685055029991,0.1267500255122289,0.9767340699154082,0.0,0.4991767034316944,0.008458899804242,0.1189271447862092,0.8556641840096276,0.0179449798006093,0.0196109031245655,0.0169152438915214,,0.0076952780514495,0.0348052052903612,0.4880205231529323,0.2890737650805268,CN1CCCN(C)C1=O,2,1.85983006,CN1CCCN(C)C1=O
11633,0.441430227217249,0.7484296588531008,0.0227755893822126,0.3321295232890563,0.4264714814513911,0.0371303743192227,0.0113858355133101,0.016232995519964,0.3491635169169782,0.3865495661122148,9.134120781371808e-05,1.0,0.5415323110825957,0.3570115304728773,0.263162094671738,0.9488003802408812,0.0,0.5364420460982195,0.0206641403710421,0.0508776311414073,0.8556472265373708,0.020597102299143,0.017648927460165,0.1806688611766851,0.0701041921780055,0.0122172715355769,0.0348078979624589,0.4880068708972678,0.0,O=C(c1ccccc1)c1ccc(O)cc1O,3,1.396361564,O=C(c1ccccc1)c1ccc(O)cc1O
3314,0.1420651565442194,0.7438830853392446,0.0,0.3285610583749828,0.3403729217590939,0.0,0.0116339026423789,6.257541731269304e-05,0.3543192997032316,0.2844156694899633,0.0409576424125007,1.0,0.3818379285883065,0.3566358528418257,0.1540003174855146,0.947059901486514,0.0,0.5618887235326449,0.0,0.0,0.5959532478914543,0.0195360195360195,0.0,0.0730229006955013,0.0479013483916122,0.0045344860777466,0.0028773786082877,0.784836003892361,0.0,Cc1cc(C)c(C)cc1C,3,1.283408665,Cc1cc(C)c(C)cc1C
9159,0.4422896614811356,0.7078835599885179,0.0184207921772006,0.2273810337987697,0.3139284669216426,0.0362157852837298,0.2091793667724096,0.029496283320484,0.3490095413122454,0.4073205899242338,0.0193148488112453,1.0,0.6530389083274856,0.3624459835381244,0.1825304587665688,0.9752593941751264,0.0060587090966886,0.4145242501531513,0.0167130619062157,0.0,0.8565175185946213,0.0,0.0233746384296891,0.0307023477131375,0.0048356959214902,0.0,0.5908965417040202,0.4879417853473943,0.0,CC(O)COC(=O)CBr,2,2.47235987,CC(O)COC(=O)CBr
7819,0.4411057658812465,0.9378634181329016,0.0109622122369801,0.0212425297325348,0.4447008522908636,0.0335766908642588,0.1429067131695328,0.014436951364793,0.3513537253396509,0.4687939393486576,9.134120781371808e-05,0.8690925033456595,0.8163519231353975,0.3571033294155062,0.3074956983547445,0.8269885966293081,0.006668792743928,0.4500727201073866,0.0249959591242973,0.1843861150119281,0.8541119229382562,0.0154168328399009,0.0495760585192341,0.1094339024654252,0.0456588129002588,0.0052359735152472,0.2040193792265536,0.4882527137484549,0.0,COP(=S)(OC)O/C(=C/Cl)c1ccc(Cl)cc1Cl,1,3.4960000000000004,COP(=S)(OC)OC(=CCl)c1ccc(Cl)cc1Cl
1004,0.5732477590672931,0.7416348550462372,0.0139551455887883,0.2962703503760946,0.4368612442377749,0.011719501361781,0.0661090516611088,6.257541731269304e-05,0.3544765438486079,0.3714177170149886,9.134120781371808e-05,1.0,0.6908602012072496,0.3574258022198393,0.3312390507183109,0.9506710188051252,0.0,0.416590105082793,0.0126614105350119,0.0439456013476431,0.8539609381289812,0.0323859843376568,0.0302824964201143,0.170663438624061,0.0712755096284107,0.0104719470304945,0.2040193657716291,0.4882402750512887,0.0651558132847215,Nc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl,2,2.10097147,Nc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
4800,0.5760511038370357,0.743824698489801,0.0233140006730141,0.117262005713338,0.4884930402184655,0.0364649911756295,0.1356453056576694,0.0346460959001394,0.3490995671736354,0.3605863218767347,0.0669112455575927,1.0,0.6256204584412507,0.3586262739429087,0.1751640233837801,0.849369787403918,0.0058740282821991,0.4660110120706766,0.030240117813976,0.0752719023313304,0.8556633148279068,0.0160413042753415,0.0372173433321507,0.1702746340780994,0.0925901242724322,0.0074047847574889,0.2040017892295947,0.4877251765099958,0.0547654133332586,CCSC(C)CC1C=C(O)C(C(CC)=NOCC=CCl)C(=O)C1,2,2.422665865,CCSC(C)CC1C=C(O)C(C(CC)=NOCC=CCl)C(=O)C1
2952,0.5746751635463963,0.9351986050403877,0.0104119242265286,0.2586299316933956,0.4819035133992502,0.0346731887198399,0.0110363404382793,0.0442798590079117,0.3491161528953747,0.4022690275495326,0.0666872473541497,1.0,0.4983856575426187,0.3572030312352568,0.1433252143027224,0.9498283526269556,0.0,0.4134005938845068,0.0094466694204486,0.0561790697707233,0.8565496468854025,0.0223555313146609,0.0199942242680624,0.1951276930346291,0.0746524587900865,0.0226892185660714,0.0348393365211783,0.4879541616224759,0.0627023728225609,CCC(C)C(C(=O)OC1CC[N+](C)(C)CC1)c1ccccc1,2,2.626189188,CCC(C)C(C(=O)OC1CC[N+](C)(C)CC1)c1ccccc1
8331,0.5743377243419754,0.7519686242541703,0.002565371444407,0.1188474099678076,0.4689044795722129,0.0,0.1356457718363083,0.0324965859004493,0.3530544916344289,0.3287691248509573,0.0240132426254404,1.0,0.5353431444996499,0.3574209379263643,0.2059922910548456,0.8492507186706092,0.0,0.4939311692966065,0.0114150248738348,0.0714648214917244,0.7138231766729906,0.0329187911945135,0.0211836880238638,0.1978265650365907,0.0479013483916122,0.0195428838084158,0.1745016992354903,0.5355103807224917,0.1338708341380737,CN(C)CCCN1c2ccccc2Sc2ccccc21,1,2.909904303,CN(C)CCCN1c2ccccc2Sc2ccccc21
6761,0.6024088340541065,0.7594710897458959,0.0248817276668184,0.1184597726384232,0.446485142421176,0.0118621935246749,0.1356451731379658,0.0473225848650626,0.3491084685912802,0.3843072900328523,0.0270148233567641,1.0,0.7534041766086805,0.3611315788672891,0.2205641196721963,0.8493964807490925,0.0,0.4795933814595112,0.0316625060613135,0.0537990565294276,0.8556529240440883,0.0515156223670776,0.0525454943552501,0.0685876187850858,0.0311069871115477,0.048759987472195,0.2040017877823978,0.4880205454902697,0.3561429088098498,CN(C)CC(=O)N=NCc1c(Cl)nc2n1CCS2,2,2.459054572,CN(C)CC(=O)N=NCc1c(Cl)nc2n1CCS2
2489,0.5769653148970864,0.5210675362979875,0.0094182386824758,0.4205639106397135,0.2013510263114029,0.0,0.0087074324119967,6.257541731269304e-05,0.3252485831363198,0.3195735071720056,0.0103079165089854,1.0,0.5303441805156587,0.359178377235477,0.1896355861576316,0.9597234042343276,0.0,0.5113746226781521,0.0085451051525655,0.0265811120099755,0.7230429596328234,0.0,0.0055860703502872,,,0.0,0.0177823566936105,0.5348788591781891,0.210294803644715,C/C=C/C#N,1,2.604,CC=CC#N
5359,0.5956584917026329,0.73038430336703,0.0427878619925176,0.1127600884402939,0.4258838875401802,0.0231092936466027,0.1358731316716306,0.0153478392351927,0.3473582070908239,0.5102472072737345,9.134120781371808e-05,1.0,0.8120072813116382,0.3585654833751235,0.3022437206416093,0.8451364367540842,0.0048868076169572,0.4385638474540099,0.0489646378477397,0.0,0.9952012892318872,0.0338795384133199,0.050542610970064,0.0835759773351294,0.024323623532864,0.023368102954671,0.1745125511301121,0.4852855843504394,0.3033905151625798,Nc1nnc(C=Cc2ccc([N+](=O)[O-])o2)s1,2,2.1039915330000003,Nc1nnc(C=Cc2ccc([N+](=O)[O-])o2)s1
9708,0.5735984385322992,0.7481101433210955,0.0195292860112037,0.2776786233903826,0.482974358071082,0.0244962839219488,0.0114212497217061,0.0243028760545909,0.3491757320206629,0.3399204690435467,0.0285147803335563,1.0,0.5290631373245671,0.3569892240186875,0.2030767068999568,0.9487559019237324,0.0,0.5277724572194772,0.0177187909699897,0.0788598696875672,0.8556442574717045,0.0371607623487361,0.0185472554653179,0.2609783413244823,0.0574093152110138,0.0199459231468618,0.0348063367377652,0.4880125769442425,0.0576115249068986,O=C1c2ccccc2CCC1CNCCc1ccc(O)cc1,2,2.65747067,O=C1c2ccccc2CCC1CNCCc1ccc(O)cc1
5387,0.4394225936732963,0.9364296059991124,0.008008867950672,0.2606747667242617,0.4701893983494639,0.0126340903972739,0.0113170760410341,0.0119034857091006,0.3525700559321252,0.2892634020561691,0.079597656839415,1.0,0.4252004935263453,0.3571649928734748,0.1450644542283934,0.9496476384849808,0.0,0.5782115586529276,0.0072663924857671,0.0,0.7110160612740718,0.0192038120407299,0.0056582815586783,0.1511044722691927,0.0233431760144618,0.0096190975643118,0.0347353315861251,0.4883121886970136,0.0,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CCO,2,1.912994427,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CCO
10946,0.5757135504432409,0.7162516208003852,0.0213503830242087,0.3531933389686546,0.4231727186121683,0.0235816948864559,0.0106910359244942,0.0389560752001752,0.3490097696979394,0.4636772315226846,9.134120781371808e-05,1.0,0.6306335040840774,0.357437659239887,0.1839229495940534,0.9509887766546676,0.006048062309157,0.4623048117290033,0.0193710601461898,0.119034441125411,0.8566162448908243,0.0103605389184842,0.0318454846470648,0.0833273558200407,0.017271424783737,0.0060459814369954,0.0348394428473893,0.4879538168923431,0.2286143570115874,CNC(=O)Oc1cccc(N=CN(C)C)c1,0,4.038477881,CNC(=O)Oc1cccc(N=CN(C)C)c1
11389,0.4394250293942339,0.9381543677356762,0.008008867950672,0.2405880506194677,0.5296103508851008,0.0126340903972739,0.0105226828189189,0.0113950958760366,0.3528056708938965,0.2762983231900581,0.164400426810322,1.0,0.405658330679857,0.3579486017306966,0.1230288761656332,0.9534767142083086,0.0,0.6053008178082576,0.0072663924857671,0.0,0.7113032978391071,0.0858063227990809,0.0058851343065251,0.3373073747826668,0.101536975385607,0.0808912107152751,0.0347353770426159,0.4883121308853781,0.0,CC(C)CCCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C,2,2.147843149,CC(C)CCCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C
4334,0.6057667596093219,0.7122210607099078,0.0110691027138304,0.2187808456045773,0.371413791999727,0.0,0.4200407968043618,0.0193747825076058,0.3529466513999674,0.3255528003171201,9.134120781371808e-05,1.0,0.6400242472983365,0.3574512073051371,0.2390631381278455,0.8653147659243671,0.0,0.5183293718467017,0.010042923079686,0.0772823860601279,0.7428538594969776,0.0125062767852494,0.025590965210804,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.9999563732281656,0.5239096129105344,0.3097990003912542,CN(C)N=Nc1ccc(I)cc1,2,2.680567647,CN(C)N=Nc1ccc(I)cc1
3599,0.5741378523342286,0.7341552083075378,0.0012826857222035,0.2760946039397396,0.4025979723994648,0.0,0.0073838174592653,0.0243554200583878,0.3548513654904906,0.2265742190870349,0.1126666595882326,1.0,0.4189445564090753,0.360761661189055,0.1069441561296071,0.9673398408558456,0.0,0.5349295409877777,0.001163772202367,0.0528631719455289,0.712289156963336,0.0103605389184842,0.0071414301354482,0.1042948137152223,0.0072535438822354,0.0444287085449339,0.0175115267923055,0.5355625148362704,0.0960172583576132,CN(C1CCCCC1)C1CCCCC1,1,2.641478557,CN(C1CCCCC1)C1CCCCC1
1768,0.4421863399382777,0.9378619186970948,0.0140659949721886,0.0293741905767405,0.3996363839541014,0.0336788742236962,0.1357855879432112,0.0134787460572355,0.3513630714706665,0.4573711112935407,0.0205244918101572,0.8665231934518707,0.595326652042019,0.3572192932987884,0.1785022894537331,0.8682956618189458,0.0075394442534882,0.4458482633136397,0.0162856270541118,0.0311036371654511,0.8546978837762202,0.0125062767852494,0.0259564078779493,0.0732731466857112,0.0048356959214902,0.0060459814369954,0.1650809661376028,0.4881232352219936,0.0,CCP(=O)(OC)Oc1ccc(C)cc1,1,2.654127884,CCP(=O)(OC)Oc1ccc(C)cc1
4718,0.9958083440914745,0.7400388511487456,0.0162829826401947,0.2877111832847254,0.4148582009214495,0.0335868985169236,0.0107031177967457,0.0122669453637231,0.3491325239413745,0.3960391015063995,0.0279555612722805,1.0,0.7116829072475819,0.3574334571335538,0.2267450115088499,0.9509930949493852,0.0175345765710776,0.5820992967953599,0.0147734415689373,0.0529704682847307,0.9953466027325544,0.0277486717965912,0.0306988210436883,0.1131390127399621,0.0510179336975878,0.0195026654976594,0.0608377760757126,0.4132078734439062,0.1648985527025554,O=C(Nc1cc(F)ccc1F)NC1CC1,1,3.144899745,O=C(Nc1cc(F)ccc1F)NC1CC1
12067,0.5736063223779218,0.9356422323357426,0.0224826302975118,0.0270381674994067,0.4206410663501123,0.0447134111575866,0.6409655462959176,0.042095107421956,0.3417677589984273,0.5149353255042282,0.0491341348384037,1.0,0.6081996192990851,0.3627087847997002,0.136999614336506,0.4909026669943007,0.00873915549145,0.4864171910814125,0.0203983405470447,0.1417836813255582,0.854711319442176,0.0,0.039368607789238,,,0.0,0.1399243095927375,0.4880000926132717,0.0754345704695525,CCO[Si](CCCNC=O)(OCC)OCC,2,1.957376255,CCO[Si](CCCNC=O)(OCC)OCC
6322,0.5732571010602265,0.706956489905376,0.0207129990696569,0.3424835129465672,0.238286411496581,0.0235816948864559,0.0039035677638826,0.0129009387924007,0.3473440797742158,0.4627254908863842,0.0103079165089854,1.0,0.6504507444933588,0.3637456654678814,0.1249685719867877,0.9816931950919396,0.006048062309157,0.4283129528983339,0.0187927659345198,0.0,0.8565202250119073,0.0,0.0173247800540758,0.0064543735329626,,0.0,0.034839387299427,0.4879539743346556,0.1744708456785771,CCOC(N)=O,2,1.6924098909999998,CCOC(N)=O
2925,0.5750230616868761,0.7502068369223123,0.0179892713632494,0.2794254367483427,0.4406282974630945,0.011719501361781,0.01101718985558,0.0187974772389859,0.3491707100728874,0.3562612590289759,0.0379892600421372,1.0,0.5569160961086472,0.3571766291705519,0.2012747404195138,0.949769904628695,0.0,0.3751792747452929,0.0163215459492465,0.1002026190967191,0.853587651923843,0.0365896987643756,0.0192384063905357,0.1977432392074253,0.1055262482315027,0.0244562918735334,0.0347571830752209,0.4882211656611739,0.1431347631862463,COc1ccc2c(c1)C(=N)C1CCCCC1=N2,2,2.481701424,COc1ccc2c(c1)C(=N)C1CCCCC1=N2
9433,0.4422718211760608,0.7716670941103088,0.0104119242265286,0.2853469658847509,0.4048327909795438,0.0235816948864559,0.0661768144700214,0.0060968568336358,0.3491265622631901,0.4325917128421088,0.0098403691026644,1.0,0.6819447711684015,0.3570640578086154,0.467159050321454,0.948635181804838,0.0059250464290919,0.4205825889168235,0.0094466694204486,0.024338748829441,0.8565245950757269,0.0452015735017647,0.0359426037812833,0.0402383670001225,0.1685976890274326,0.0144611906859514,0.2040281927098828,0.4879543522397678,0.0,O=C1OCc2c(Cl)c(Cl)c(Cl)c(Cl)c21,3,1.434388141,O=C1OCc2c(Cl)c(Cl)c(Cl)c(Cl)c21
6712,0.5737013084560936,0.7200497705988559,0.0151744888061917,0.3440643650922315,0.3864549834681761,0.0235816948864559,0.0111996869462013,0.0133465268276579,0.3490200491591211,0.4635755856456097,0.0205244918101572,1.0,0.5828220061871573,0.357010040390192,0.1827685576388846,0.9488592793588037,0.006048062309157,0.4618975570044313,0.0137677125051633,0.0308318529378149,0.8566154481672845,0.0161929921688284,0.0185131539762852,0.0857072013804278,0.0345428495674741,0.0052359735152472,0.0348394172593591,0.48795401285435,0.0888549438256197,CNC(=O)Oc1cc(C)cc(C)c1,1,2.700715834,CNC(=O)Oc1cc(C)cc(C)c1
7090,0.5815758246325158,0.9378625236525646,0.0311447178289356,0.0244237914323715,0.4234196637640808,0.0458596679481173,0.1391439920980492,0.0194138528525794,0.3473038132012618,0.4635598984921699,0.0073150520623366,0.8538573150019518,0.8000862509374963,0.3574491754131497,0.2467268082936984,0.8419139965499481,0.011634034731707,0.5243627350747789,0.040868518884359,0.1367015899730521,0.9952012928490966,0.0094099417609976,0.0501911105905553,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.1745771101332724,0.4852852414069195,0.0787691271371276,COP(=O)(OC)Sc1ccc([N+](=O)[O-])cc1,0,3.787846743,COP(=O)(OC)Sc1ccc([N+](=O)[O-])cc1
4865,0.4425657790930644,0.936362393541172,0.0295334428630812,0.2605085748658027,0.3824433376863219,0.0489925678438977,0.0080901937778035,0.0224553625521826,0.3468406829429296,0.4001997986308948,0.0496900265284907,1.0,0.542225021913846,0.3599714639012754,0.1381173656365721,0.9632492427302278,0.0172249343843868,0.5795048063809487,0.02679549577055,0.0280895348853616,0.8558332925802694,0.0,0.0223719948396373,0.0456037057445697,0.0140064392381388,0.0,0.0348563276899445,0.4878636937693087,0.0,CC(CC(=O)O)CC(C)(C)C(=O)O,2,1.584476611,CC(CC(=O)O)CC(C)(C)C(=O)O
4193,0.4403236996545059,0.9363789940998888,0.0109622122369801,0.227298983001012,0.541769304844692,0.035158504085343,0.2091795031662924,0.0249786878937251,0.3524351893528997,0.3697383924784674,0.0462540967518062,1.0,0.5272779747732952,0.3568895840950172,0.2222407271253776,0.9482547197853712,0.0055595223406923,0.3753529199484756,0.0099459420628221,0.1259742813933714,0.8541216766011972,0.0422818729152641,0.0254752292294562,0.3801072977050463,0.145213076251479,0.0219656453513169,0.5908965444185124,0.4881773935916511,0.0,COc1ccc2c(c1)OC(C)(C)C(c1ccccc1)C2c1ccc(OCCBr)cc1,2,2.9707214910000004,COc1ccc2c(c1)OC(C)(C)C(c1ccccc1)C2c1ccc(OCCBr)cc1
10554,0.441192921174546,0.9378632955272532,0.0146162829826401,0.0212426753244429,0.4451266913769178,0.0452961922260398,0.1429066523133292,0.0216241393385331,0.3513525465660667,0.4690267753421996,0.0103079165089854,0.8747472842575772,0.6570995723268998,0.357052495420219,0.2020298209608471,0.8269885886308975,0.006668792743928,0.3802662002262484,0.028311273145238,0.1138594016543095,0.8542582646241667,0.0126890169052664,0.0385121341728326,0.0991158672616313,0.0239506741958061,0.0052359735152472,0.1748346630574229,0.4881490972204882,0.0,C/C=C/c1ccc(OP(=S)(OC)OC)c(OC)c1,1,3.062,CC=Cc1ccc(OP(=S)(OC)OC)c(OC)c1
2975,0.5761085319457446,0.936464812084928,0.0249609057978186,0.1159660782594293,0.4450663280787427,0.0238309007783555,0.1357761214940297,0.0332664347112795,0.3489813786268906,0.4818916360540264,0.0663520264963169,1.0,0.68700555404444,0.3610470736554385,0.1793226886303717,0.8479606003268053,0.006048062309157,0.5295472129087404,0.0408218243206838,0.0308318529378149,0.8568402263603335,0.0379632272186041,0.0451365496660665,,0.0140064392381388,0.1181226582057636,0.1745148585436348,0.4876758002914803,0.2025719823015636,CNC(=O)ON=C1SC(=NC(C)(C)C)SC1(C)C,0,3.963226989,CNC(=O)ON=C1SC(=NC(C)(C)C)SC1(C)C
843,0.5779089906277848,0.940996049519908,0.0646449850551277,0.0322130617519031,0.6112274391220591,0.0320905086442613,0.1359169031984756,0.0534801418223886,0.3458029637455508,0.4530630124436821,0.0073150520623366,1.0,0.6621252167993027,0.3564794887578273,0.3213056591793001,0.8461918799843594,0.0100431069485116,0.5359053567694778,0.0616619672778864,0.1916086854887375,0.8550315961264067,0.1677128256911606,0.0802315561015069,0.6109978369080125,0.468671329886586,0.0761814991441865,0.1745517041774095,0.4879619531589076,0.2405762628333117,O=S(=O)(O)c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21,2,2.21793409,O=S(=O)(O)c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21
12376,0.5815765633230436,0.9378651837306532,0.0347987885745956,0.0307403269537938,0.4633027790165461,0.0570518982362036,0.1357305228099575,0.0302850882248227,0.3472970309608925,0.5705580859509898,9.134120781371808e-05,0.8238149630572917,0.8067819954809067,0.3574391950527483,0.253806558308199,0.8698215835430946,0.0126515040798492,0.4691467052957283,0.035096352436199,0.1045249380834168,0.99520157166268,0.0094099417609976,0.0628565213699784,0.0722094974064672,0.0048356959214902,0.0060459814369954,0.2040105803905982,0.4852841464651809,0.0630347766829573,O=[N+]([O-])c1ccc(OP(=O)(OCCCl)OCCCl)cc1,0,3.968466541,O=[N+]([O-])c1ccc(OP(=O)(OCCCl)OCCCl)cc1
7366,0.5741051575904847,0.7410225090001763,0.0195609572636037,0.3114776475808282,0.5269172664933482,0.0237243870493498,0.0116917029534883,0.0366814853103959,0.348879543783451,0.3488927253799723,0.0482058353433089,1.0,0.5377144798750503,0.3568256356479268,0.2073568669471124,0.9479906351312264,0.0,0.5278226008688884,0.0177475260860975,0.1912939103654025,0.8558186857176349,0.0473194835021469,0.0259758490489918,0.3370363470507221,0.0767809920785887,0.0280182453147625,0.0348148717996271,0.48797119280011,0.0951823882992791,Cc1ccc(C2=CCN(CCC(=O)c3ccc4c(c3)CCC(=O)N4)CC2)cc1,1,2.874463263,Cc1ccc(C2=CCN(CCC(=O)c3ccc4c(c3)CCC(=O)N4)CC2)cc1
4416,0.5911439109567949,0.70516248527474,0.0165878184445456,0.3109423403521534,0.2985561108916494,0.011719501361781,0.0050310558506062,0.0252248865980493,0.3418457903449174,0.3173499963036025,0.0095658209163945,1.0,0.6819447711684015,0.362692614632202,0.1489821364790857,0.976692103915612,0.0,0.5169902043946675,0.0150500170614751,0.0286317194552897,0.8586062486604646,0.0063445084526332,0.0256958652718536,,,0.0099345612458998,0.0349007347438749,0.485876418428845,0.3142783494195856,O=NN1CCCOC1,2,2.286755777,O=NN1CCCOC1
2258,0.4426700178769713,0.7146888819274074,0.0288327164037292,0.3250730317896988,0.3671318528240329,0.0597974801701858,0.0087275484970515,0.0316676263485511,0.3488292094982063,0.4326538460317622,0.0095658209163945,1.0,0.5956316366898002,0.3592266919120681,0.1823488877183616,0.9594936342390318,0.0118500928581839,0.4059154030799239,0.0261597313266643,0.0,0.856828365691468,0.0,0.0294544577854525,0.0537025518953995,0.017271424783737,0.0,0.0348619080042886,0.4878586846817304,0.0,COC(=O)C=C(O)CC(=O)OC,0,3.749566773,COC(=O)C=C(O)CC(=O)OC
13236,0.4430799512813053,0.9378658789917504,0.0281319899443773,0.0307401406590629,0.486309349306123,0.0684527993982385,0.1357305416309274,0.019454453114988,0.3490792314073082,0.570101058352935,0.0499645747147606,0.830761636397069,0.5975034892114971,0.357242073087411,0.1809298529558935,0.8698209137812086,0.0197484519886726,0.4208403586886667,0.0290476104955011,0.0,0.8566757277211076,0.0051802694592421,0.0451648660785017,0.110530894887371,0.0349164124699611,0.0069812980203296,0.1650821927991699,0.487881240487496,0.0,CCOP(=O)(OCC)O/C(C)=C/C(=O)OC(C)c1ccccc1,1,3.722,CCOP(=O)(OCC)OC(C)=CC(=O)OC(C)c1ccccc1
7481,0.6152961608250258,0.9378680547866612,0.0272254003444248,0.0210968346713584,0.3533619471592325,0.0223844605761725,0.1429082951337069,0.0134201716986649,0.3413673340418451,0.5484458571545556,0.0205244918101572,0.8803822263005575,0.8023719720367337,0.3637467137972257,0.1723571224988998,0.827024924374877,0.0065931490940592,0.5536570873487818,0.0397514412456672,0.0,0.853558434584267,0.0,0.0442022368049108,,,0.0,0.1748346366246803,0.4882729799082186,0.3116666031317983,CCOP(=S)(N=[N+]=N)OCC,0,4.59371129,CCOP(=S)(N=[N+]=N)OCC
7144,0.9965230529952224,0.9361518284815188,0.0113541439854312,0.2285383250745699,0.4278298645993056,0.032587057488373,0.2092161894938561,0.0101390340728975,0.3530514513518746,0.5010022558439766,0.009205005846731,1.0,0.8725377813180039,0.3573600712752923,0.4421949713822086,0.9499061039955812,0.0119117249191058,0.5730051541840423,0.0103015391246565,0.0195670613903706,0.996616511894758,0.0503355446142821,0.0480672900202549,0.042623743686067,0.1100425340609896,0.0135230294167005,0.5909052760019202,0.413188645752379,0.1602667219631466,FC(F)(F)c1nc2c(Br)c(Cl)c(Br)cc2[nH]1,0,4.649985457,FC(F)(F)c1nc2c(Br)c(Cl)c(Br)cc2[nH]1
8969,0.5742437635286859,0.7432304719433681,0.0295967853678813,0.3032504400441271,0.5125754604052851,0.0474487740986997,0.0111408732054877,0.0470869774681791,0.3488773030997687,0.3851416952600111,0.0758871788764607,1.0,0.5900977026984663,0.3570826258566401,0.1957654655131359,0.9492135412669686,0.0,0.5248069315832312,0.0268529660027657,0.1621200063401848,0.8562015405042481,0.0188198835219952,0.0383676781750872,0.2713727365639753,0.0712755096284107,0.0060459814369954,0.0348345182125126,0.487970133398581,0.1062164732460704,O=C1CCCCCN1C(=O)c1cccc(C(=O)N2CCCCCC2=O)c1,2,2.112473912,O=C1CCCCCN1C(=O)c1cccc(C(=O)N2CCCCCC2=O)c1
11176,0.4426183456914168,0.937863227248064,0.0244779191987173,0.0293737800050704,0.3966160333064932,0.0572605691101522,0.1357855515561196,0.0323622339218469,0.3490897395594651,0.4591046447283097,0.0307410671113289,0.8499858826851132,0.6094584648456413,0.3637352440128333,0.1398769487593739,0.8683013689964815,0.0134644906825802,0.4107189199335235,0.0257322964745604,0.0,0.8565888843376142,0.0,0.0382683901137337,0.0217098382663068,,0.0,0.1650809662148508,0.4878986530332098,0.0,CCOC(=O)CP(=O)(OCC)OCC,2,1.911131458,CCOC(=O)CP(=O)(OCC)OCC
4895,0.588466998324715,0.7639066316768843,0.0413982857934638,0.3153499685445634,0.4566491358845681,0.0469887553574055,0.010731346051602,0.0196915753824953,0.349019436483284,0.53617167317689,9.134120781371808e-05,1.0,0.7203543208094201,0.3573554650642104,0.2526276852842725,0.95080550864491,0.006048062309157,0.2520251007581056,0.0375603886424453,0.0530777646239325,0.9953480752434072,0.0248942357850706,0.0513074998385647,0.1060145357426643,0.0274887336643547,0.0099729615734309,0.0348456831471517,0.4876585373537537,0.2728641604086018,COC(=O)NN=Cc1c[n+]([O-])c2ccccc2[n+]1[O-],2,2.489255168,COC(=O)NN=Cc1c[n+]([O-])c2ccccc2[n+]1[O-]
1637,0.5742415491796844,0.7438359689832246,0.0197351491518042,0.1176936453965177,0.4666057386657289,0.0354438884111308,0.1356454464881195,0.0539339821473775,0.3488881774836634,0.4240349580197438,0.056877546787736,1.0,0.6338094882848209,0.3598941839752888,0.1695541501782075,0.8493258970499346,0.0,0.4137882564495728,0.0269930496937914,0.0286317194552897,0.8565806778439601,0.0413724780456274,0.0397145753511942,0.1160840294945116,0.0387730376799495,0.0540291026866828,0.1745016990229861,0.487912770329761,0.1381180315616167,CCOC(=O)C=C1SC(N2CCCCC2)C(=O)N1CC,2,1.962126066,CCOC(=O)C=C1SC(N2CCCCC2)C(=O)N1CC
11862,0.5740444600902783,0.9377486540278837,0.0092915536728755,0.2622296394509058,0.4918442193896757,0.0126340903972739,0.0114840459648072,0.0300259220425637,0.3555667092257165,0.318115952823624,0.055728576460387,1.0,0.4798723076322756,0.3569709991947653,0.1745205294070959,0.9486813691984136,0.0055595223406923,0.5398968452367985,0.0084301646881341,0.0,0.7122686545585174,0.0153169983529379,0.0132998415207876,0.1384459588995475,0.0072535438822354,0.0311697608694625,0.0347353981428434,0.4883121283624306,0.059881801134242,OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1,2,2.667773052,OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1
5998,0.4422901672239798,0.7457603488968184,0.0184207921772006,0.2797804099838842,0.425666094082009,0.0362157852837298,0.0109287955061015,0.0174293772923597,0.349163457485196,0.4308125852729779,0.0564706720529779,1.0,0.5253336722149945,0.3572517111915396,0.1871653008175252,0.9499944395905828,0.0059250464290919,0.4164838624036188,0.0167130619062157,0.0,0.8565533761027535,0.017900188080396,0.0185114796374348,0.1478049717765263,0.0456588129002588,0.0282603357094624,0.0348409190785219,0.4879420042508398,0.0,O=C(OC1CCCCC1)c1ccccc1O,2,1.840660881,O=C(OC1CCCCC1)c1ccccc1O
6160,0.4413988779101017,0.7294938776174951,0.0067578534808685,0.3488127236165213,0.3203385613453064,0.0118621935246749,0.0109501948843903,0.0059087712177403,0.3473831282947254,0.3261303298642772,0.0103079165089854,1.0,0.4925330247672419,0.3572341983805882,0.2177811497644537,0.9499540918446568,0.0,0.5263886145318066,0.0061313553995079,0.024338748829441,0.8556413774062344,0.0051802694592421,0.0056610714241297,0.0612533319278681,0.0145070877644708,0.0069812980203296,0.0348050462973775,0.4880211999419196,0.0,CC(=O)c1ccccc1,2,1.813495693,CC(=O)c1ccccc1
6808,0.4434482641824522,0.9401150212646804,0.0782873770264652,0.244831586555673,0.6790634339031296,0.2021179824196501,0.0090251798317209,0.1729672842985634,0.3471271224464719,0.4153576434292283,0.3465723604132412,1.0,0.5267484020745018,0.3601016404104351,0.139074180490515,0.9638329491637286,0.0765029834383533,0.4896411747911441,0.0710296151290385,0.3692337974975229,0.8563637439727131,0.1675561238751997,0.1091099997420923,0.3233856046326768,0.4238954401726801,0.0862695395214199,0.0349297535280579,0.4878866086798994,0.0,COC1CCC(OC2C(C)C(O)(C(C)C(=O)O)OC(CC3CC(OC)C(C)C4(O3)OC(C)(C3CCC(C5CCC(C6OC(C)(O)C(C)C(OC)C6C)O5)O3)C(OC)C4C)C2(C)OC)OC1C,0,5.1304229160000006,COC1CCC(OC2C(C)C(O)(C(C)C(=O)O)OC(CC3CC(OC)C(C)C4(O3)OC(C)(C3CCC(C5CCC(C6OC(C)(O)C(C)C(OC)C6C)O5)O3)C(OC)C4C)C2(C)OC)OC1C
10784,0.5922212967989251,0.7260765663362297,0.0183614085789504,0.3829564890200383,0.2406707098182033,0.012450478195912,0.0002061314967283,0.0244618732882874,0.3472496820034602,0.2935849472788236,9.134120781371808e-05,1.0,0.6984989806290254,0.367089884981603,0.1275657790300818,0.9989575698343092,0.00499500221899,0.5579774673801906,0.0166591835635135,0.0,0.9952010310154108,0.0,0.0239172693730514,,,0.0,0.0349589337711063,0.4852629887763366,0.4037041873782275,CN(C)[N+](=O)[O-],2,1.915223901,CN(C)[N+](=O)[O-]
11645,0.6024046541742336,0.9358873401112908,0.0286228943565787,0.2671071960264952,0.3960723500718336,0.0,0.0071089788314783,0.0112610087707952,0.3252314900847458,0.3457548023416479,0.0762529319390908,1.0,0.5453926297511543,0.3607957187824774,0.158078022065243,0.9679527952239412,0.0109957148125361,0.5057181811567826,0.02596936118245,0.0,0.7401072770131886,0.0,0.0243998697251284,,,0.0,0.0191539513774813,0.5251143625941156,0.3280587432565713,CCC(C)(C#N)N=NC(C)(C#N)CC,1,2.758857684,CCC(C)(C#N)N=NC(C)(C#N)CC
10237,0.5747219115549538,0.7438830853392446,0.013111898493636,0.2930502111891665,0.3403729217590939,0.0126340903972739,0.066120232666015,0.0102629168962169,0.3543192997032316,0.3937459976866265,9.134120781371808e-05,1.0,0.8006363503714611,0.3586751957170111,0.4294654337645845,0.9566938118195736,0.0,0.5908308133651048,0.011896338068641,0.0,0.7177510786678332,0.0195360195360195,0.029716513002605,0.0365114503477506,0.0479013483916122,0.0035123978125444,0.2040193765438442,0.4883120671025335,0.1226991637858382,Oc1nc(Cl)c(Cl)cc1Cl,2,2.394530477,Oc1nc(Cl)c(Cl)cc1Cl
6220,0.4429353101544231,0.773011793380851,0.0171697777073972,0.2854839497193003,0.4171945029480592,0.0354438884111308,0.0661768413250526,0.012131138249959,0.3489243087103783,0.4588076215451706,9.134120781371808e-05,1.0,0.5675981276590575,0.3570569380269776,0.5366288858904147,0.948581223657258,0.0118500928581839,0.4861753852860209,0.0155780248199565,0.0,0.8573412184263048,0.0545244133621426,0.0417846519046458,,0.2129079542459182,0.0134889392041733,0.2040281945507178,0.4879424464787465,0.0,O=C1OC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c21,3,1.456166171,O=C1OC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c21
1385,0.5775869914370595,0.7203069365882727,0.0248342207882182,0.1191904588979066,0.4006579731290588,0.0,0.1356641609154598,0.034733119569347,0.3524256199953605,0.3688628633449806,0.0281332614793157,1.0,0.627099607508501,0.3637033609029856,0.1665825626554924,0.8490505515944765,0.0,0.5571494852402206,0.0316194033871517,0.0572634389105794,0.7226963047745555,0.0126890169052664,0.0397199386978297,0.0243960032341917,0.0217606316467063,0.0024334605870882,0.1745026066547428,0.5350171882105724,0.4493293578708088,CCNc1nc(NCC)nc(SC)n1,2,2.453949952,CCNc1nc(NCC)nc(SC)n1
5449,0.5769656370606129,0.7069582232085136,0.0241849601140165,0.3349010438824181,0.238286411496581,0.0244962839219488,0.0052561412376112,0.0112589689847476,0.3252551146339734,0.423599912778509,0.0095658209163945,1.0,0.7369138499073417,0.3622120222032834,0.2436897769664258,0.9748445441965908,0.0122982614672874,0.5060161603597142,0.0219428530378405,0.0,0.8556537744075157,0.0,0.0167241448637522,0.0182557251738753,,0.0,0.0348385277737448,0.4879530266349972,0.1757265965606763,N#CCC(=O)O,2,1.835264461,N#CCC(=O)O
5681,0.4402576438871639,0.7402830399337306,0.00730814149132,0.3381446841195074,0.3875411587317853,0.023439002723562,0.0111810858798651,0.014436951364793,0.3523434122779761,0.3817158381289207,0.0103079165089854,1.0,0.5055086404785324,0.3570524363807943,0.1794735031880835,0.9490413555807584,0.0,0.3761469315213476,0.0066306280418814,0.0,0.8538059797443099,0.0126890169052664,0.0125935819073217,0.0991158672616313,0.0239506741958061,0.0052359735152472,0.0347676469234592,0.4881693287305219,0.0,CC=Cc1ccc(OC)c(OC)c1,2,1.853043235,CC=Cc1ccc(OC)c(OC)c1
924,0.442371341210052,0.7385660615615818,0.0380925988242047,0.2599748291231336,0.5199652914893124,0.0732034674400587,0.007453274250487,0.0596224227987719,0.3491008949454909,0.3920863404924371,0.1789783616381572,1.0,0.4952044042420037,0.3609193841965762,0.1183224518952755,0.968003802160747,0.0242348363867545,0.4137548712359282,0.0345611608986907,0.0280895348853616,0.8565355436502271,0.0265648722283537,0.0366416885136376,0.1255494734098825,0.0628104440521866,0.0177966784073887,0.0348482125628209,0.4879195074493284,0.0,CCCCCCCCCCCCCCCC(=O)OCC(O)C1OCC(O)C1O,3,1.604800138,CCCCCCCCCCCCCCCC(=O)OCC(O)C1OCC(O)C1O
11649,0.4422703957782843,0.7298801285265685,0.0104119242265286,0.3312505950691404,0.4249119946371023,0.0235816948864559,0.011134171857406,0.0060968568336358,0.3491772903570047,0.4188421537738663,0.0098403691026644,1.0,0.5049650571239144,0.3572671873125106,0.2441408048257795,0.9501164188957582,0.0,0.4199692371378049,0.0094466694204486,0.0,0.856524404200642,0.0115247779118753,0.0125834376320635,0.1387759263444338,0.0190096627068851,0.0139625960406593,0.0348392915934278,0.4879543090106429,0.0,O=C(OCc1ccccc1)c1ccccc1,2,1.970053146,O=C(OCc1ccccc1)c1ccccc1
1435,0.6024319016989941,0.7452517156131159,0.0199924780775549,0.2907381742573031,0.4553070855683644,0.0,0.011234472494368,0.0101390340728975,0.3544889220876916,0.362609768757209,0.0498729030598057,1.0,0.5380545884154228,0.3570018289627078,0.1973274369694719,0.9488566843003696,0.0,0.5279267315961016,0.0181390420430667,0.0498191036720149,0.7400057719198428,0.0277486717965912,0.0268001830489334,0.1024046731181011,0.0674876298351431,0.0091875655461438,0.0191573407966493,0.5251121622476442,0.2655072009717902,Cc1cc(C)nc(N=NC(C)c2ccccc2C)n1,2,2.6852502410000003,Cc1cc(C)nc(N=NC(C)c2ccccc2C)n1
2516,0.5748577312458754,0.9378812581360244,0.0189592034680021,0.0305799129585595,0.3869433521795374,0.0336788742236962,0.1358167040894702,0.0299828880055514,0.3513628863441823,0.5113474572440119,0.0180546558295065,0.8531495729512245,0.7920253440530943,0.3625007156632986,0.2065267005317883,0.8479715731954124,0.0076890528130231,0.5491778401528862,0.0389001634309728,0.110341814996653,0.8545958752457179,0.0109890109890109,0.0453536773613375,0.0182557251738753,0.0072535438822354,0.0964467465551004,0.174514868976495,0.4881204337136062,0.0961845256409058,COP(=O)(/N=C1\SCC(C)S1)OC,0,3.838,COP(=O)(N=C1SCC(C)S1)OC
4087,0.4410116169619151,0.7054637698316468,0.0109622122369801,0.0599271220309846,0.5958338359946593,0.0335766908642588,0.1355712133753157,0.020098969839341,0.3524210606970964,0.3529435128881511,0.317201745146528,1.0,0.4333866441737732,0.3607181063669376,0.0990667206050661,0.8720919730941922,0.0085386108424209,0.5401358988102423,0.0148273199116395,0.0,0.8539682600150117,0.0,0.02770015353996,0.1012170228102311,0.0018133859705588,0.0,0.1650565784930531,0.4882690111094232,0.0,CC(C)CCCCCCCCCCOP(OCCCCCCCCCCC(C)C)OCCCCCCCCCCC(C)C,3,1.798640359,CC(C)CCCCCCCCCCOP(OCCCCCCCCCCC(C)C)OCCCCCCCCCCC(C)C
6345,0.4396292524616918,0.9372563670149472,0.00730814149132,0.024903395084222,0.3830637780728049,0.0203626207869869,0.6410767860349378,0.025532532344136,0.3524197259344743,0.3764260650440763,0.0773768100964919,1.0,0.5471965603488844,0.3673523890621149,0.1625011852077491,0.4900011582951308,0.0250088895307694,0.4275679368795666,0.0066306280418814,0.0,0.8534444478593487,0.0,0.0338221991036881,,,0.0,0.1399524817979633,0.4883472944605667,0.0,C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C,2,1.934406658,C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C
12914,0.5736680259286941,0.7660081975095272,0.0431956293671687,0.2799481955940694,0.549427368041396,0.0706023924964739,0.0660861940087126,0.0593283132699491,0.348864202336996,0.4308999365613938,0.0292568759261472,1.0,0.6636961064271312,0.3570505603196217,0.2042071725269202,0.9488775538391724,0.0177241211403831,0.4094875915277758,0.0391911064815646,0.053554882552668,0.8568983614525726,0.029131413609085,0.0618253099448377,0.2376429387888,0.2724869961466239,0.0091629536516826,0.2040106159459379,0.4878610734311199,0.073494260214388,CCOC(=O)C1=C(COCCOCCN)NC(C)=C(C(=O)OC)[C@@H]1c1cccc(Cl)c1Cl,1,3.554328795,CCOC(=O)C1=C(COCCOCCN)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl
11354,0.4425654900762377,0.7276214213939793,0.0295334428630812,0.2725567460991964,0.3725370403976996,0.0489925678438977,0.0078223637984174,0.0224553625521826,0.3468508478403314,0.4003987411971449,0.0379892600421372,1.0,0.5686047385017109,0.360215693647982,0.1668918168108579,0.9644422354064373,0.0118500928581839,0.5796729340155161,0.02679549577055,0.0,0.8558322451305731,0.0084593446035109,0.0226842086366776,0.1109708116364688,0.0349164124699611,0.0181379443109865,0.0348563183906894,0.4878636937772628,0.0,O=C(O)C1CCC(C(=O)O)CC1,2,1.926778524,O=C(O)C1CCC(C(=O)O)CC1
9184,0.5818466725156315,0.7604621245991798,0.0354401314356974,0.3157028751021093,0.4647685640104286,0.0243615874488421,0.0109875964141352,0.0232483710786242,0.346850842070009,0.4929069387718511,0.0496900265284907,1.0,0.6450693939493106,0.3571673145376136,0.1756766257395273,0.949770442904736,0.0097736152339144,0.492587347126094,0.03215459492466,0.1103412035345119,0.9953575288788888,0.0133433494875158,0.0435581675984104,0.114405388191972,0.0512502846513989,0.0045344860777466,0.0349775658876573,0.4852275402298803,0.1955372352551967,CCCN(CCC)c1c([N+](=O)[O-])cc(C)cc1[N+](=O)[O-],2,1.892885758,CCCN(CCC)c1c([N+](=O)[O-])cc(C)cc1[N+](=O)[O-]
3199,0.5732469960411473,0.7514014919336917,0.0103010748431283,0.3282297370827087,0.3211559023684959,0.0,0.0112038595329321,6.257541731269304e-05,0.3542930050792212,0.3016184885619079,0.0205244918101572,1.0,0.4751170418987293,0.3569904028096762,0.165894862687515,0.94884624146933,0.0,0.5929306844328013,0.0093460965140712,0.024880933399369,0.6009738684497927,0.0179449798006093,0.0057892801062305,0.0591963696329168,0.0345428495674741,0.0052359735152472,0.0174252480176012,0.5357765644125508,0.1210804979410768,Cc1cccc(C)c1N,2,1.773385962,Cc1cccc(C)c1N
11326,0.5923271801884871,0.7270460778999811,0.0442170272570715,0.3792930136295561,0.3346336520253554,0.012450478195912,0.0004850179885034,0.023361911672498,0.3417918369292172,0.4019702701532063,9.134120781371808e-05,1.0,0.7437534001039182,0.3663784245917557,0.1974336455274228,0.996762663790552,0.0109103702246746,0.5666814425887048,0.040117813976042,0.0308318529378149,0.9952009465381424,0.0,0.048343681611256,,,0.0,0.0349621888623025,0.4852596834124567,0.5931936112376041,CN(N=O)C(=N)N[N+](=O)[O-],1,3.213352449,CN(N=O)C(=N)N[N+](=O)[O-]
10726,0.442304302224624,0.7078382085288696,0.0104119242265286,0.3827788513099789,0.2393144360165433,0.0235816948864559,0.0082310849661734,0.013284044807376,0.3417191255461104,0.4120160964260319,9.134120781371808e-05,1.0,0.5686047385017109,0.3596653974317667,0.166891816810858,0.961740739898897,0.0059250464290919,0.4092015545656995,0.0094466694204486,0.0265811120099755,0.8565158832357531,0.0,0.011658556627603,0.0129087470659252,,0.0,0.0348405750985948,0.4879505931881461,0.0,C=CC(=O)OC,1,2.321110886,C=CC(=O)OC
3251,0.5769771504304309,0.9355443745482184,0.0197193135256042,0.2675604312510223,0.2520583356803029,0.0,0.0077489059951397,0.0056617920940539,0.3253962258726748,0.3227054235238707,0.0272134656796896,1.0,0.5686047385017109,0.3619909933940782,0.1739051710453211,0.9743122909825463,0.005497857406268,0.5081578814393897,0.0178912016666367,0.0,0.723095172696924,0.0,0.0110965589126292,,,0.0070247956250888,0.0177832068682673,0.534875360038547,0.3481201947184222,N#CC1(N)CC1,1,2.43725364,N#CC1(N)CC1
3009,0.580861322023803,0.7033547725625762,0.015305132722342,0.2844135614592454,0.2911396765264202,0.0119687072536806,0.0069043992305777,0.0067413735579888,0.3417730393368294,0.3042894534044754,0.029998971518738,1.0,0.5957476591818884,0.3609951115519924,0.1154319996156754,0.9683667363975084,0.0,0.5076449790993496,0.0138862448591081,0.0,0.8600165332987529,0.0,0.0181400865151161,0.0182557251738753,,0.0,0.0349537760364406,0.4853868804693073,0.1443190189845482,CC(C)CCON=O,2,2.3654435,CC(C)CCON=O
9126,0.439423782597713,0.7057905457210145,0.008008867950672,0.2715714095814484,0.371413791999727,0.0126340903972739,0.0079094957842316,0.0113950958760366,0.3529496835273438,0.2448309288630914,0.0863783023639023,1.0,0.4219174326533594,0.3602232804924981,0.1005285666929681,0.9645861729339976,0.0,0.6872086213982767,0.0072663924857671,0.0,0.7113017129866309,0.0125062767852494,0.0058408736558123,0.1119373269827673,0.011514283189158,0.0181379443109865,0.0347353372333649,0.4883122647580935,0.0,CC(C)CCC1CCC(O)CC1,2,1.791713857,CC(C)CCC1CCC(O)CC1
4802,0.5740436819907997,0.7051010685137383,0.0012826857222035,0.3307811069490124,0.2688426195880703,0.0,0.0041185872717282,0.0248638098914518,0.3524658694710766,0.1935766904057948,0.0307410671113289,1.0,0.4250085579077355,0.3635470539818522,0.0732748901427963,0.9813126356422758,0.0,0.538419764431083,0.001163772202367,0.0,0.7118596338931343,0.0,0.0067960623343586,,,0.0,0.017502369781169,0.535585040569403,0.1827475059186034,CCN(CC)CC,1,2.34239264,CCN(CC)CC
10464,0.4434266196012646,0.7578994665913102,0.0379936261604544,0.3288221676468946,0.5063624678614992,0.0826072781840428,0.0111635040653477,0.0241997010826053,0.3488695411831522,0.5308432957341667,9.134120781371808e-05,1.0,0.5744534650301748,0.3572668912469447,0.3099319447121652,0.9501158572098748,0.0351331138751039,0.4596128526532596,0.0344713636608537,0.0,0.8578239239002117,0.0458966604419953,0.0438039916687825,0.2116856279165083,0.1455713269802666,0.0230315681961525,0.034896545142691,0.487819602691842,0.0,O=C1OC(=O)C(OC(=O)c2ccccc2)=C1OC(=O)c1ccccc1,3,1.529,O=C1OC(=O)C(OC(=O)c2ccccc2)=C1OC(=O)c1ccccc1
7927,0.5956305211995729,0.9378601272513296,0.0175142025772481,0.0157230069373197,0.4442304337108373,0.0223844605761725,0.1437071901839143,0.0295440076786129,0.3516072007446421,0.3760842072999481,0.0456334407151844,0.8989677671849896,0.7738955573747253,0.3637467136494298,0.2200648917714556,0.823499645928197,0.0056513233957859,0.5302509512731121,0.0592589931933693,0.0,0.8535575137536048,0.0155408083777263,0.0596598952063436,0.0285384684184592,0.0072535438822354,0.0257489022073329,0.1749170623529142,0.4882728808672362,0.1408499837884372,CCOP(=S)(OCC)SCc1nnc(SCC)s1,1,3.124,CCOP(=S)(OCC)SCc1nnc(SCC)s1
13120,0.4394215065832987,0.5279786576074936,0.008008867950672,0.3432689443067702,0.2654883583347613,0.0126340903972739,0.0096777080418262,0.0119034857091006,0.3523561555768067,0.27375168411696,0.0103079165089854,1.0,0.4758212299714663,0.3583838052765303,0.1341610678718666,0.9556018214030554,0.0,0.6389695488197003,0.0072663924857671,0.0,0.7110144016928851,0.0,0.0056505834416551,,,0.0,0.0347352968072168,0.488312305828685,0.0,C/C=C/C=C/CO,2,1.722,CC=CC=CCO
5587,0.4429350004222174,0.7103800214481547,0.0171697777073972,0.300057520970014,0.511857329302562,0.0354438884111308,0.0090088876931243,0.012131138249959,0.3489064396808247,0.42897017089563,0.1721161671474512,1.0,0.4530308393938337,0.3592323056927367,0.1238849874213621,0.9596455978225186,0.0118500928581839,0.4839154028052159,0.0155780248199565,0.053162224019951,0.8573356290534816,0.0,0.0182473516455811,0.0924678122620124,0.0072535438822354,0.0,0.0348667962898888,0.4879421264815555,0.0,CCCCCCCCCC=CC(=O)OC(=O)C=CCCCCCCCCC,2,1.998393572,CCCCCCCCCC=CC(=O)OC(=O)C=CCCCCCCCCC
11104,0.5737661629227528,0.7091825063954537,0.0095251291593261,0.2677474278588459,0.4896572139819958,0.0,0.0082496728426316,0.0244930014565339,0.3524253411169629,0.2369882075017068,0.1808379617961106,1.0,0.4240821801521621,0.3600252474617184,0.1020891462692401,0.9636573849633664,0.0,0.6469722349661642,0.0086420861694294,0.1057263438910579,0.5713842409174511,0.0207210778369684,0.01330370946908,0.2396859755676122,0.0445956853279711,0.036275888621973,0.0174702033616051,0.5356426983328217,0.1088772294339277,CCC(C)NC1CCC(CC2CCC(NC(C)CC)CC2)CC1,1,2.862235058,CCC(C)NC1CCC(CC2CCC(NC(C)CC)CC2)CC1
10485,0.4447794645492784,0.9406267711939044,0.0599180506344147,0.0299698909423012,0.5272090341268391,0.1443259139617871,0.1359023253658836,0.0401353642613694,0.3514232322914001,0.5623132734168826,0.0613907930148442,0.1434736173474591,0.6653928698902345,0.3637467080875864,0.1583085824675352,0.8693118147275211,0.031058785851568,0.5591691341585854,0.0684578222373879,0.0,0.8566657892634596,0.0,0.1122322637181471,,,0.0,0.1651188344096547,0.4879114177194755,0.0,CCOP(=O)(OCC)OP(=O)(OCC)OP(=O)(OCC)OP(=O)(OCC)OCC,0,4.859,CCOP(=O)(OCC)OP(=O)(OCC)OP(=O)(OCC)OP(=O)(OCC)OCC
572,0.4541069287447563,0.7084354414583928,0.0208238484530572,0.2990600215107812,0.5182952028053305,0.0479091249238263,0.0075276920888583,0.012131138249959,0.3488668633245969,0.4339800234541618,0.2100140859817748,1.0,0.4601236668097465,0.3609894209808309,0.1117571321619263,0.9683384912741564,0.0118500928581839,0.5381046218469318,0.0188933388408972,0.0,0.86767715449496,0.0,0.0248636512405846,0.0859309232068232,0.0048356959214902,0.0,0.0356060356571047,0.4829823866909853,0.0,CCCCCCCCCCCC(=O)OOC(=O)CCCCCCCCCCC,2,2.16107721,CCCCCCCCCCCC(=O)OOC(=O)CCCCCCCCCCC
5339,0.5732556016299151,0.9388762011077408,0.0250677962746689,0.2651762688519328,0.4379725859149909,0.0244962839219488,0.0114460883010095,0.0111961671869409,0.3473494433047399,0.3933787633253033,0.0083561779174827,1.0,0.5689112254311857,0.3569758339948967,0.2342149575363121,0.9487001817353836,0.01142290383536,0.561968551412085,0.0227438443993462,0.0,0.8556452018172934,0.0089724899003046,0.017235520351931,0.1364841638465182,0.0217606316467063,0.0139625960406593,0.0348067733486465,0.488010962824484,0.0627103801236051,NC(=O)C(O)(c1ccccc1)c1ccccc1,2,2.166197037,NC(=O)C(O)(c1ccccc1)c1ccccc1
7280,0.5740462899781587,0.7414715418938639,0.0190027514400522,0.2788629589497717,0.5470316284396952,0.047020697610018,0.0114151235181007,0.0514428755628674,0.3491173107637643,0.4259642907663075,0.0855445351163566,1.0,0.5215900493175996,0.3570058780386768,0.1679409425178673,0.948871307741349,0.0,0.3761898871614061,0.0172410696646971,0.0264315859727644,0.8565639042834778,0.0341862540711623,0.0324710774757588,0.2749063194279749,0.0538849092772066,0.0223891320884762,0.0348440678888822,0.4879284295391253,0.0430070497729316,CCN(CCCCCCOC(=O)c1ccc(OC)c(OC)c1)C1CCc2ccccc2C1,2,2.098985688,CCN(CCCCCCOC(=O)c1ccc(OC)c(OC)c1)C1CCc2ccccc2C1
11099,0.441399217102012,0.7346656341399042,0.0067578534808685,0.261364449832918,0.4001111784610328,0.0118621935246749,0.0101430829150915,0.0059087712177403,0.3472998286325224,0.3120575848998356,0.0504321221210816,1.0,0.4404498856054729,0.3581083178326562,0.1423386076392617,0.9542522645661086,0.0,0.5255655636693581,0.0061313553995079,0.0,0.8556384831473745,0.0181055276248427,0.0056286346162881,0.1233764691197039,0.0599266313583953,0.008550308946055,0.0348050583328116,0.4880211599105402,0.0,CC(=O)C=CC1C(C)C=C(C)CC1C,3,1.5679804569999998,CC(=O)C=CC1C(C)C=C(C)CC1C
9930,0.4414726019367341,0.9378630320946572,0.0104119242265286,0.0231861363420523,0.4120085155038243,0.02248664393561,0.1391718441152937,0.0129703562241715,0.3514750812730213,0.3761585324690438,0.0277482026646801,0.8827373977755144,0.7035681178583457,0.3574705858364925,0.2219414718190548,0.8416220901026282,0.0065219749053461,0.5226487095291198,0.0220577935022718,0.0703462112408242,0.8541553023137127,0.0125062767852494,0.0322023360329076,0.0732014124079753,0.0048356959214902,0.0060459814369954,0.2040017882264729,0.4881489282833273,0.0,CCOP(=O)(CC)Sc1ccc(Cl)cc1,0,4.659348917,CCOP(=O)(CC)Sc1ccc(Cl)cc1
11065,0.5740778926053991,0.7299567436601453,0.0219956847918604,0.3194474248990819,0.4329089484372274,0.0235816948864559,0.0109228709774952,0.0375768894484511,0.3491235848126428,0.4188969987030893,0.0205244918101572,1.0,0.5708904211081359,0.3572422952618564,0.1566327979698086,0.9500405916829046,0.0,0.4162568275734065,0.0199565381368868,0.0535126528546587,0.8565243613345376,0.0115556796277628,0.0253562966904996,0.1067676887429409,0.0190096627068851,0.0060459814369954,0.0348393054417485,0.487954135207027,0.1421236638108002,CCN(CC)CCOC(=O)c1ccc(N)cc1,1,3.072461294,CCN(CC)CCOC(=O)c1ccc(N)cc1
10703,0.4400950400929946,0.7033535022454666,0.011662938696332,0.2889393637835947,0.238286411496581,0.0243535917590549,0.0053007485229333,0.0252610819904528,0.352450652307626,0.2856514589010479,0.0193148488112453,1.0,0.5061179535012578,0.3624463203526817,0.089630327803794,0.975265418937879,0.0,0.4916777899669352,0.0105817065067078,0.0311036371654511,0.853227459764456,0.0,0.0116200809814441,0.0129087470659252,,0.0,0.0347609784255343,0.4881975887558553,0.0,COCC(C)O,2,1.315543595,COCC(C)O
4267,0.595774360596742,0.72466643252618,0.014216433421089,0.429947301309715,0.269368765127937,0.0,0.0002270447242884,0.0316727927148607,0.3418068691906454,0.230577751384824,9.134120781371808e-05,1.0,0.6322821427865296,0.3670728261322438,0.1071889758115724,0.99885107442239,0.0,0.5564525688870965,0.0128984752429015,0.0924955588134447,0.8586008317881835,0.0,0.0247857700532654,,,0.0,0.0349000369721039,0.4858765805225967,0.515955598818284,CN(C)N(C)N=O,1,3.035640356,CN(C)N(C)N=O
8610,0.096210857904373,0.957051889749954,0.0,0.0,0.2971241360767507,0.0,0.6444923488673047,0.0154106288586113,0.3522903059842364,0.2505359183972604,0.0580554428743223,1.0,0.4442833859943725,0.3673519417174228,0.1429112200602001,0.4741813721271516,0.0150702168098898,0.6922779278718936,0.0,0.06642101016118,0.1527029981827539,0.0,0.0137058574515154,,,0.0,0.1407875065380925,0.8020054023581529,0.0,C[Si](C)(C)[Si](C)(C)C,3,1.165444249,C[Si](C)(C)[Si](C)(C)C
5056,0.9971036091112332,0.9670040408639156,0.00365407074566,0.2396422580678115,0.3991554714202565,0.0986183213307759,0.0062437077388175,0.0318942233860849,0.3524238465198481,0.5505894532848772,0.0360648087216527,1.0,0.6808408768916654,0.3616027577262466,0.2420804120256457,0.971249082039117,0.0241983360761848,0.5552488945835512,0.0033153140209407,0.0311036371654511,0.9970434424922732,0.0,0.0509737794743871,,,0.0,0.0609117249444512,0.4130641805272885,0.0,COC(F)(F)C(F)(C(F)F)C(F)(F)F,0,3.666648998,COC(F)(F)C(F)(C(F)F)C(F)(F)F
8148,0.5760723566190415,0.71099123496105,0.0200676973020051,0.1191768294807845,0.3333441813002484,0.0238309007783555,0.1356642137679818,0.0247690083596165,0.3490171455321332,0.4817706443286091,0.0103079165089854,1.0,0.7327913619161618,0.3634516192632571,0.1709497380744504,0.8490312096033349,0.006048062309157,0.5441892840491863,0.0272947684129235,0.0308318529378149,0.8568387944867927,0.0,0.0308754892062989,,0.0048356959214902,0.0,0.1745026049893783,0.4876759527064663,0.23675831333958,CNC(=O)ON=C(C)SC,0,3.71872664,CNC(=O)ON=C(C)SC
11393,0.5769653263781829,0.5081104493961641,0.0094182386824758,0.3106656639996198,0.2363822512865371,0.0,0.0063329211551498,6.257541731269304e-05,0.3252538798047805,0.2915723721418228,0.038731355634728,1.0,0.4796836786201938,0.36144957441297,0.1264237241050878,0.9709243630304406,0.0,0.500406561160324,0.0085451051525655,0.0280895348853616,0.7230243396263755,0.0,0.0056290790778658,,,0.0,0.0177823466827223,0.5348788525440231,0.1765949354300994,CCCCC#N,2,1.976284161,CCCCC#N
9640,0.5731417054798655,0.9398459856962248,0.0238167818048654,0.0316645844069897,0.2419520091259402,0.0208265225705754,0.1359207307457129,0.0138407691049585,0.3457017492292293,0.4154752463591303,9.134120781371808e-05,1.0,0.9048152704785396,0.3674259298924204,0.2321983093896342,0.8463986965511902,0.0151223656702737,0.5419825952044648,0.024618810725382,0.0,0.855016820003508,0.0,0.0288088655199683,,,0.0,0.204001784788204,0.4879909908305478,0.1720841434513476,NS(=O)(=O)CCl,3,1.33074238,NS(=O)(=O)CCl
124,0.5878687877469793,0.4913623220961189,0.0095251291593261,0.4747872611062937,0.1572283478293697,0.0,0.0001239537828818,0.0143113477691795,0.352017521867157,0.1686258783604067,9.134120781371808e-05,1.0,0.4877382663668489,0.3672179908869959,0.055443388364156,0.9992262411009136,0.0,0.6668288902126944,0.0086420861694294,0.0,0.5831251156375055,0.0,0.0118307638176248,,,0.0,0.0182932163340752,0.5304360956773311,0.5567304021391519,CNNC,1,2.368941349,CNNC
258,0.5740453200173008,0.9389171000924575,0.0173004216235475,0.2531537306553919,0.5654501152947662,0.0252681807945478,0.0118444600704504,0.0351880341936755,0.3531310644863244,0.3265019447596459,0.0939010434809804,1.0,0.4777861905508175,0.3569601645263858,0.174753037521775,0.9486278803837468,0.011618231437381,0.5400119767462586,0.0156965571739013,0.0,0.7123262945291992,0.0257084389873096,0.0193294222589864,0.3250605827345028,0.0407808793590974,0.0340581687278325,0.0347447073744956,0.4882608086862166,0.0397932427456639,CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1,2,2.180891676,CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
4541,0.995656343552904,0.935207185277356,0.0140659949721886,0.2566508689914628,0.4810793447602486,0.0461635487443613,0.0107175854763308,0.01843767344886,0.3490850813452905,0.4461710406641519,0.0873949461427631,1.0,0.5402141270126116,0.3574540554902378,0.1654688357569748,0.951016308859284,0.0060587090966886,0.3946828928436149,0.0127619834413893,0.0,0.9951926769394942,0.0317100888259794,0.0250898528856744,0.1542791125389395,0.0584817861856085,0.018871444856078,0.0608287816579641,0.4132595611820302,0.0,CC1CC(OC(=O)C(C)Oc2ccc(F)cc2)CC(C)(C)C1,3,1.6140432480000002,CC1CC(OC(=O)C(C)Oc2ccc(F)cc2)CC(C)(C)C1
12338,0.5740450153603185,0.9364399015833842,0.0129456244185355,0.267055225219491,0.5337620527481007,0.0243535917590549,0.0118254169832974,0.0356879405171117,0.3252445262724819,0.3743754173195333,0.1155438370822358,1.0,0.4839670800770048,0.3565862044001726,0.1581537585955597,0.9468296924003397,0.0,0.3873624447387115,0.0117454787090749,0.0572634389105794,0.8539583561141695,0.0408780160833677,0.0201383762331162,0.2702140373191964,0.1590808959431657,0.0159148627762066,0.0347569473103834,0.4882141868132386,0.0478474623865448,C#CCN1CCC2=C(C1)c1c(O)cc(C(C)C(C)CCCCC)cc1OC2(C)C,2,2.642999502,C#CCN1CCC2=C(C1)c1c(O)cc(C(C)C(C)CCCCC)cc1OC2(C)C
8926,0.6024028719941847,0.9413713994134292,0.0608444347671173,0.0320240883960529,0.5198026555342029,0.0768151076857966,0.1359580457821234,0.0314481511338973,0.3449565394284936,0.4556640567167539,0.0145387629168595,1.0,0.7539826397813382,0.3559509317713016,0.2972651777410087,0.8461020030217578,0.0200862138970232,0.5351604710064101,0.061223756757242,0.0235634225427433,0.8553415435709192,0.0347618321660866,0.0675362982509019,0.2440549832296271,0.0889060717038132,0.0158164410299893,0.1745610783987428,0.4878236837962271,0.0954824488825346,O=S(=O)(O)c1ccc(N=Nc2c(O)ccc3cc(S(=O)(=O)O)ccc23)cc1,3,1.865790498,O=S(=O)(O)c1ccc(N=Nc2c(O)ccc3cc(S(=O)(=O)O)ccc23)cc1
10452,0.6024000788935544,0.7116403573967887,0.0097864169916269,0.3617123360754217,0.4014008761876495,0.0,0.0108878511388458,6.257541731269304e-05,0.6188750267774208,0.3249799162511507,9.134120781371808e-05,1.0,0.5163339811206057,0.3574496292705333,0.2527990812762918,0.951089501725654,0.0,0.5319789670139267,0.008879150877319,0.0,0.7400877993357458,0.0126890169052664,0.0135600684474734,0.092464460109048,0.0048356959214902,0.0139625960406593,0.0191535889467434,0.5251143174426415,0.1823165067463412,c1ccc(/N=N/c2ccccc2)cc1,2,2.261,c1ccc(N=Nc2ccccc2)cc1
277,0.442302365657055,0.9388813175435826,0.0184207921772006,0.2288087757451481,0.4835348736060213,0.0362157852837298,0.209216228699143,0.0174293772923597,0.3490991084702451,0.4410106582620072,0.0377962608220861,1.0,0.6068743393443745,0.3569758205530423,0.2622100020469458,0.9484362915489384,0.0114845687697843,0.4147742612700177,0.0167130619062157,0.0391341227807412,0.8565543834381929,0.0219780219780219,0.0299433375466698,0.2012453756499423,0.0567842978772603,0.012091962873991,0.5909052773519223,0.4879405214027302,0.0,CC(C)OC(=O)C(O)(c1ccc(Br)cc1)c1ccc(Br)cc1,3,1.756504253,CC(C)OC(=O)C(O)(c1ccc(Br)cc1)c1ccc(Br)cc1
12575,0.4421535236485401,0.9378590293690228,0.0140659949721886,0.0244085968882533,0.4080126493671032,0.0336788742236962,0.1391447429028622,0.0371904561311461,0.3516032023393896,0.4581315671930414,0.0307410671113289,0.8692291297827806,0.6162638297408313,0.3637467136490235,0.1308595084822936,0.8419566380171976,0.0067472271147498,0.5414414411031456,0.0253731075232125,0.0251673370741379,0.8545975540927186,0.0,0.0395556293166745,,,0.0,0.1745784230836269,0.488126134594662,0.0,CCOP(=O)(OCC)SCC[SH](C)CC,0,4.137335118,CCOP(=O)(OCC)SCC[SH](C)CC
12128,0.5815906872148229,0.7459040080830798,0.0337021714602426,0.2974586325331157,0.4002411859109537,0.024042987249096,0.0660258658935611,0.0160491858514079,0.3468394108141465,0.464539206723281,0.0103079165089854,1.0,0.8138041982491342,0.358642253410685,0.2827151361219145,0.9570920270379888,0.0048868076169572,0.5255844785971411,0.030577755428243,0.0568285506798531,0.9952011036561496,0.01366484520812,0.0427989042958309,0.0508803414741729,0.0349164124699611,0.0040557676451471,0.2040017840929278,0.4852872528754638,0.2680236978517774,CC(=O)Nc1ccc([N+](=O)[O-])c(Cl)n1,2,2.046286926,CC(=O)Nc1ccc([N+](=O)[O-])c(Cl)n1
8060,0.5745103965007574,0.9378617582005132,0.0213622597438587,0.0208935166567596,0.396158589040042,0.0350185509734464,0.1429087561863807,0.050139575586946,0.3490755343847654,0.4044089957552012,9.134120781371808e-05,0.8858330008081442,0.7795458814841021,0.3639852478684284,0.1748057043388772,0.8270246067930794,0.0065931490940592,0.4981683443659438,0.0459582263249582,0.1216708467240069,0.853545101880711,0.0,0.0501357601798249,0.0105399478433887,,0.0,0.1748349667058261,0.488205326763491,0.1796944180781707,COP(=S)(NC(=S)N(C)CCO)OC,0,4.332951567,COP(=S)(NC(=S)N(C)CCO)OC
256,0.573602825721881,0.7476120478640207,0.0342960074427443,0.2980329357054948,0.4657364362335642,0.0489925678438977,0.0660273876806786,0.0224553625521826,0.3468507066776639,0.4321145409967042,9.134120781371808e-05,1.0,0.6843409044114449,0.3572171869569492,0.2897087202688039,0.9498682313262672,0.0118500928581839,0.5866343835464518,0.0311165388552647,0.0219728006738215,0.855837850940379,0.0230747869691176,0.0355305190089735,0.2001089983920133,0.1098981013689748,0.0112819549522427,0.2040017863148611,0.4878636936756373,0.0648356921652994,O=C(O)c1ccccc1Nc1cc(Cl)ccc1C(=O)O,2,2.4042237,O=C(O)c1ccccc1Nc1cc(Cl)ccc1C(=O)O
6814,0.5737698522975354,0.7270080911359715,0.0536471426591975,0.2841344718735506,0.3957693801071177,0.0482206709712987,0.0062525110667756,0.0359255310744551,0.3468396177471149,0.4214868716827375,0.0279555612722805,1.0,0.6908912265015072,0.3615750278070647,0.1589856999232743,0.9710787413038948,0.0236488535806915,0.5526565419595582,0.048673694797148,0.0280895348853616,0.8559962027957095,0.0,0.0405277230226422,0.0676609755660857,0.0326348087563877,0.0,0.0348487475233512,0.487900899373507,0.2398744388976739,NCC(=O)NC(CCC(N)=O)C(=O)O,3,1.599498529,NCC(=O)NC(CCC(N)=O)C(=O)O
11961,0.4399564786287853,0.7381872504313832,0.032035471802688,0.2268444927376992,0.3686470853775571,0.0505363615890956,0.2092159288825663,0.0561688730271046,0.3524252994539281,0.3430038609370628,0.0361190704168532,1.0,0.6739850956327992,0.3613841538501383,0.190349779744424,0.9697263240371996,0.0242348363867545,0.689075978915944,0.0290655699430685,0.0466356948925825,0.7118466959206253,0.0,0.034179012472321,0.0466574788514509,0.0575264994862477,0.0,0.5909052746041407,0.4882578438330558,0.0,OC(CBr)C(O)C(O)C(O)CBr,2,2.3124115130000003,OC(CBr)C(O)C(O)C(O)CBr
7770,0.5742293021512352,0.9391286709189782,0.0129772956709356,0.2415564986909862,0.515250797676326,0.0235816948864559,0.0112122785818109,0.0492837126349977,0.3491774321780445,0.3527635190471183,0.0633425224538255,1.0,0.553179624021528,0.3571335383079687,0.2140433553490395,0.9495208591213672,0.0,0.5000372525757878,0.0117742138251827,0.1295229081505709,0.8556645158172951,0.1328719421986764,0.0282870918975398,0.3893742189192349,0.2103508991399061,0.0890390689272103,0.0348069078276243,0.4880099772394021,0.1157008506334023,O=C1CC2OCC=C3CN4CC[C@]56c7ccccc7N1C5C2C3CC46,0,5.153,O=C1CC2OCC=C3CN4CCC56c7ccccc7N1C5C2C3CC46
8986,0.442296797856879,0.7078504253588974,0.0140659949721886,0.3221308217701594,0.3133655797735308,0.0353011962482369,0.0082328390328122,0.0266416410887282,0.3417161883983379,0.412508482305757,9.134120781371808e-05,1.0,0.5584087694724108,0.3596653674127732,0.1506262401777918,0.96174052839724,0.0059250464290919,0.4169640268270534,0.0127619834413893,0.0576847491754266,0.8565343179021639,0.0,0.0183284964330674,0.0213118718430335,,0.0,0.0348414329758634,0.4879384498875804,0.0,C=CC(=O)OCCOC,2,2.366232787,C=CC(=O)OCCOC
12822,0.4401367584134321,0.7050354273215668,0.00730814149132,0.2876499898681812,0.2987411711330998,0.023439002723562,0.0054367315031758,0.025760988313889,0.3545207870778196,0.2969392134799596,0.0385383564146769,1.0,0.5048191033865701,0.3623981565156533,0.1143505040082547,0.9748842817699234,0.0,0.4940890116462277,0.0066306280418814,0.0,0.8535402697245856,0.0146520146520146,0.0130755824958111,0.0365114503477506,0.0048356959214902,0.0060459814369954,0.0347632452697014,0.4881875413849996,0.0,CC1COC(C)CO1,2,1.587935349,CC1COC(C)CO1
711,0.4422903977285415,0.7069572713987193,0.0184207921772006,0.3224098564646166,0.2666720494210046,0.0362157852837298,0.0040575570823808,0.0246165652660999,0.3473373943172366,0.3919418664461804,0.0103079165089854,1.0,0.5675981276590575,0.3635590021564677,0.1339315818715771,0.980142532381116,0.0,0.4129163678827866,0.0167130619062157,0.0302896683678868,0.8565169870063415,0.0,0.0175504712700794,0.0105399478433887,,0.0,0.0348409269596813,0.4879417897012855,0.0,CC(=O)OCCO,3,1.10101764,CC(=O)OCCO
7896,0.5736091104797263,0.9352197893478766,0.0224826302975118,0.2714342908473914,0.4793530324435686,0.047020697610018,0.0117192733398392,0.0331948356337908,0.3253772152220843,0.4190795039450214,0.0286976568648714,1.0,0.5764028321536766,0.35644047046626,0.1901447835468668,0.9461228429479904,0.005497857406268,0.3766051583112259,0.0203983405470447,0.0265811120099755,0.8556950612449439,0.0138140518913122,0.031267208005662,0.1189381836523699,0.0573109837035973,0.0045344860777466,0.0348131348688682,0.4879979691585708,0.0555000328226729,C#CC(C)(C)NC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1,2,2.7260000000000004,C#CC(C)(C)NC(=O)C=Cc1cc(OC)c(OC)c(OC)c1
12998,0.5742300666106883,0.9379428045233414,0.0116946099487321,0.2527937517768659,0.5056958839188559,0.0235816948864559,0.0113523786639853,0.0319148709739031,0.3490013129281713,0.3909237898336261,0.0477382879369879,1.0,0.5035204572629955,0.3571243864433123,0.1722391658068099,0.9494405880242286,0.0055595223406923,0.4190996718795051,0.0106104416228156,0.1107001906288494,0.8566109977921355,0.0108307534027855,0.0191000813052805,0.2030805539028406,0.0295893656395301,0.0139625960406593,0.0348393637580292,0.4879541291015948,0.049753191118835,CCC(=O)O[C@](Cc1ccccc1)(c1ccccc1)[C@H](C)CN(C)C,1,3.4004791460000003,CCC(=O)OC(Cc1ccccc1)(c1ccccc1)C(C)CN(C)C
5627,0.5736908125358691,0.9380296948517992,0.004762564579663,0.2554046020974678,0.4636297795292238,0.0,0.0120912011801442,0.0138029579361154,0.3527090184939896,0.3140690485890359,0.0357629732643645,1.0,0.4476426248728621,0.3564342322574595,0.2070218344396587,0.9460753625468435,0.0,0.5733848945179923,0.0043210430847147,0.0782103887784373,0.601178041493854,0.0574555480097225,0.0062829815855656,0.269653580393109,0.088255949006193,0.0317268635561682,0.0174679868018304,0.5356694604561535,0.0622449798755099,CNCC12CCC(c3ccccc31)c1ccccc12,2,2.618670314,CNCC12CCC(c3ccccc31)c1ccccc12
9108,0.4423050124878549,0.7272203901785379,0.0104119242265286,0.2778295813204481,0.352232460282519,0.0235816948864559,0.0072479743152089,0.013284044807376,0.349030791345362,0.3924225383505616,0.0584224106444807,1.0,0.4742502448818179,0.3607421844695663,0.1082736177748097,0.9670193817801616,0.0,0.4057253358737346,0.0094466694204486,0.0,0.8565162353351944,0.0,0.0118729218774129,0.0508803414741729,0.0145070877644708,0.0,0.034840598954545,0.4879505191138711,0.0,CCCCC(CC)C(=O)OC,2,1.759828428,CCCCC(CC)C(=O)OC
5949,0.4422710550653219,0.7298605939352459,0.0104119242265286,0.2988617052263687,0.468935367787143,0.0235816948864559,0.0109278530172588,0.0127756549743119,0.3491533040706834,0.4182494732521703,0.1050527135947942,1.0,0.4536850717374212,0.3572673801067728,0.13961276105013,0.950118529138276,0.0,0.4145867728645332,0.0094466694204486,0.0,0.8565243320962521,0.0051802694592421,0.0125276321726884,0.0884985642824417,0.0145070877644708,0.0069812980203296,0.0348393143349724,0.4879542350549292,0.0,CCCCCCCCCCCCOC(=O)c1ccccc1,3,1.463023468,CCCCCCCCCCCCOC(=O)c1ccccc1
2006,0.5761149255737597,0.936459408253172,0.021481026940359,0.1159315306740805,0.4794980513580885,0.0238309007783555,0.135791491751984,0.0412854819519655,0.3490413642376538,0.4915154148943806,0.0614881180025269,1.0,0.831694050994483,0.3612104857920125,0.2574722200174614,0.8479511807388668,0.0091494634102817,0.5308611012186759,0.0467520339074369,0.1095326995568264,0.8568516746155386,0.0383639224557513,0.0691592126132435,,0.0252452654658065,0.1181226582057636,0.2040282187348674,0.4876757627590209,0.1724603253981646,CC(C)N=C1SC(=NOC(=O)N(C)SC(Cl)(Cl)Cl)C(C)(C)S1,1,3.274104694,CC(C)N=C1SC(=NOC(=O)N(C)SC(Cl)(Cl)Cl)C(C)(C)S1
188,0.4411045970562111,0.9378634438697422,0.0109622122369801,0.0212426811655676,0.4240964808846564,0.0335766908642588,0.1429066580700191,0.014436951364793,0.3513576136586379,0.468877176955162,0.0103079165089854,0.8715800156442897,0.7944332171547636,0.3572144403248319,0.2682192149288743,0.8269886062038384,0.006668792743928,0.4520751787464612,0.0249959591242973,0.1138594016543095,0.8541129625997663,0.0181055276248427,0.0438387409667936,0.0659836393778577,0.0512502846513989,0.0045344860777466,0.2040105835501951,0.4882527499780894,0.0,COP(=S)(OC)Oc1c(Cl)cc(C)cc1Cl,2,1.850366536,COP(=S)(OC)Oc1c(Cl)cc(C)cc1Cl
4279,0.9956557510863656,0.7126842062588855,0.0230408361210633,0.3362029161119553,0.3985407703304499,0.0345867395454742,0.010678607311325,0.0188780626361476,0.3488826561380918,0.4150362372420197,9.134120781371808e-05,1.0,0.7282539033279496,0.3574515822969662,0.2308127370357206,0.9510932399198612,0.0184748817077067,0.5618105472947668,0.0209047969684452,0.024880933399369,0.9949612119633122,0.0063445084526332,0.0303932550560227,0.074310213701755,0.017271424783737,0.0069812980203296,0.0608287518163904,0.4132596274156185,0.1772229778360447,O=C(CF)NC(=O)Nc1ccccc1,0,3.894716935,O=C(CF)NC(=O)Nc1ccccc1
10060,0.5747163791243877,0.7474621691258417,0.013111898493636,0.2876791185633862,0.4149883660710557,0.0126340903972739,0.0660259937028004,0.0102629168962169,0.3545282245204481,0.3433376173336631,0.0090982735100735,1.0,0.6212723208090218,0.3571954035997985,0.2672915151996191,0.94978783890596,0.0060587090966886,0.5507566563594268,0.011896338068641,0.0514484341479737,0.715217455095594,0.0167359490870049,0.0184241035996393,0.1456119834395952,0.0575264994862477,0.0116644951037222,0.2040017842480165,0.4883121966200006,0.0830183226460582,OC(c1ccccc1)c1cccnc1Cl,2,1.797704683,OC(c1ccccc1)c1cccnc1Cl
11102,0.4423041042083955,0.7078018169771633,0.0104119242265286,0.2711869285161615,0.2393144360165433,0.0235816948864559,0.1355727880992836,0.0190995184572303,0.348939431101894,0.4041125850114401,9.134120781371808e-05,1.0,0.6739850956327992,0.3638850884798897,0.182088128687462,0.850784929571304,0.0,0.4063720936985311,0.0233832007327454,0.0,0.856513878088239,0.0,0.0172466142091056,0.0129087470659252,,0.0,0.1744982609532361,0.4879506008283159,0.0,COC(=O)CS,1,2.860066008,COC(=O)CS
101,0.4394280669414976,0.7394817544269189,0.008008867950672,0.3013193172422868,0.3982792839608771,0.0126340903972739,0.0109682659049955,0.0052246875684245,0.3526669846414097,0.3298398225427878,0.0671547947604707,1.0,0.4404498856054729,0.3572311366166784,0.1423386076392617,0.9499242728202464,0.0,0.6148526089135311,0.0072663924857671,0.0,0.7122060540116255,0.0125062767852494,0.0058765331471185,0.0946254179476032,0.0145070877644708,0.0060459814369954,0.0347353974940058,0.4883122002638651,0.0,CCCCCCCc1ccccc1O,2,1.844651107,CCCCCCCc1ccccc1O
13031,0.4394250293942339,0.9381543677356762,0.008008867950672,0.2405880506194677,0.5296103508851008,0.0126340903972739,0.0105226828189189,0.0113950958760366,0.3528056708938965,0.2762983231900581,0.164400426810322,1.0,0.405658330679857,0.3579486017306966,0.1230288761656332,0.9534767142083086,0.0,0.6053008178082576,0.0072663924857671,0.0,0.7113032978391071,0.0858063227990809,0.0058851343065251,0.3373073747826668,0.101536975385607,0.0808912107152751,0.0347353770426159,0.4883121308853781,0.0,CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C,2,2.286303744,CC(C)CCCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C
9638,0.5751577404935084,0.7290460471513487,0.0051901264870642,0.2846330573030624,0.4656422799556364,0.0230189902985977,0.0660274346547585,0.0062329837249247,0.3525881638740752,0.4491365426430252,0.0576701923631538,1.0,0.5506321283636826,0.3572456995595046,0.1941871983645625,0.9499109720699948,0.0,0.5083767804174516,0.0047089671521703,0.075050565297754,0.8534778787306014,0.017900188080396,0.0199146511824627,0.1682271858248153,0.0316580526978606,0.0130272794573251,0.2040017860743379,0.4882403251232012,0.0692964077322802,CCC(C)OC(C[n+]1ccccc1)c1ccc(Cl)cc1,1,3.065675301,CCC(C)OC(C[n+]1ccccc1)c1ccc(Cl)cc1
1278,0.4422421156895102,0.9382085034362512,0.0213741364635087,0.0157204957154115,0.4505479902113922,0.0560633347998688,0.1437085643243245,0.0319180027549451,0.3514334092021331,0.4595072477068714,0.0409576424125007,0.7514745751480517,0.7095864267377104,0.3637467080908553,0.1755590358506967,0.8234913747729621,0.0123985505105357,0.5302126309927869,0.0561412330956699,0.0,0.8547169112823543,0.0,0.065617758930575,,,0.0,0.1749169520061066,0.4880619875546417,0.0,CCOP(=O)(OCC)SCSP(=S)(OCC)OCC,0,4.020787512,CCOP(=O)(OCC)SCSP(=S)(OCC)OCC
4227,0.6024126316299234,0.730507079817517,0.0333498287772917,0.2699128974828624,0.443126742994536,0.0231092936466027,0.1358645042400295,0.0283928010024001,0.3472624968906692,0.5100707954372009,0.0301818480500531,1.0,0.7394578333541386,0.3591401594774004,0.2077925579411064,0.8453299326640086,0.0048868076169572,0.4367786675020305,0.0417844507102961,0.0572634389105794,0.9952013425714732,0.0213732616280705,0.0508620430472247,0.0661369661432305,0.011975337097903,0.0089383658939917,0.1745121584968655,0.4852855713560889,0.2816988655530107,CCN(CC)C(=S)N=NCc1ccc([N+](=O)[O-])o1,2,2.556807276,CCN(CC)C(=S)N=NCc1ccc([N+](=O)[O-])o1
6899,0.5740465293332966,0.7373834351677349,0.0085908272135236,0.2887082949411202,0.4916912140711361,0.023439002723562,0.0660274923022871,0.0384094917886996,0.3548172840077844,0.3269214800883668,0.0185727532186544,1.0,0.5742647909357326,0.3570375594563361,0.2054963180499332,0.9489569387397256,0.0,0.5054941688578116,0.0077944002442484,0.1081397432673269,0.8534713455038447,0.0230804575396381,0.0266959556307336,0.2157666542023435,0.0391923478606474,0.0229618407032249,0.2040017872908829,0.4881904932829812,0.0599576381650573,Clc1ccc(C(OCCN2CCCOC2)c2ccccc2)cc1,2,2.669674312,Clc1ccc(C(OCCN2CCCOC2)c2ccccc2)cc1
6088,0.5740526762030769,0.7272493734967749,0.0080405392030721,0.3007730870824723,0.3978895663397068,0.0118621935246749,0.0068499352027894,0.0242192931670989,0.3491550953679543,0.3316743285732961,0.0861037541776324,1.0,0.4811875979655272,0.3611718741393433,0.1128944328485956,0.9692528467663076,0.0,0.4968627105416726,0.0072951276018749,0.085352973795941,0.855650671721226,0.0125062767852494,0.0130893674793898,0.0389158069072381,,0.0191920985605302,0.0348051303478155,0.4880208306419419,0.0973586939638581,CCCCCCCCN1CCCC1=O,2,1.983421648,CCCCCCCCN1CCCC1=O
6742,0.5733603366991595,0.9398472864920298,0.0377719273936538,0.0330518997720658,0.2930570363628807,0.0311759196087684,0.1358655758330418,0.0218667949442447,0.3457733434924449,0.466639127180232,9.134120781371808e-05,1.0,0.7609800390167176,0.363985822410363,0.1430020983808239,0.8476303884422273,0.0102277656039278,0.5649693265936329,0.037280221260394,0.0286317194552897,0.855445478185781,0.0,0.0355644458846428,,,0.0,0.1745520398182603,0.4879654737471581,0.2632368146641612,NCCOS(N)(=O)=O,3,1.273897655,NCCOS(N)(=O)=O
1815,0.573690423334319,0.7042381324619775,0.0207803004810071,0.2835208451881642,0.2677615743295912,0.0252681807945478,0.0050690082324401,0.0369763886866273,0.3524214299408409,0.2995998110303892,0.0090982735100735,1.0,0.5846302179521182,0.3626424446809241,0.0902550797682356,0.9762834859379328,0.0060587090966886,0.6599680684243929,0.0188538280562489,0.0286317194552897,0.7113911682213104,0.0,0.0173920500054366,0.0258174941318504,,0.0,0.0347451646367091,0.4882590152123353,0.1640102860293364,CNCC(O)CO,2,1.58226499,CNCC(O)CO
864,0.5747439908910723,0.7434916367166149,0.0098655951226271,0.1113346091962041,0.4389283472191695,0.0,0.1359566184109403,0.0112084112549104,0.6253233376627957,0.3579613186414526,0.0627825390887666,1.0,0.5946710688228142,0.3574128357283444,0.2207519476052694,0.8441810946339167,0.0,0.5608687040765704,0.0281819651227528,0.0264315859727644,0.7167130682677028,0.0420830811816504,0.0274143385343874,0.1266754153208959,0.0336417009830163,0.0637184549414278,0.1745235511203443,0.5354162196648424,0.1516322290868176,c1ccc2sc(SNC3CCCCC3)nc2c1,3,1.698016789,c1ccc2sc(SNC3CCCCC3)nc2c1
10745,0.5911799537573723,0.7090859856066374,0.0233456719254141,0.3328345435666077,0.3339282414597817,0.0235816948864559,0.003949402539902,0.031579472231541,0.3418021331991855,0.4238671485105345,0.0103079165089854,1.0,0.6791147582802316,0.3637278622749511,0.1479301333439163,0.9812970260918016,0.0059250464290919,0.4118341964395683,0.021181372460983,0.0308318529378149,0.858630966511753,0.0,0.0306153346981731,0.0182557251738753,,0.0,0.0349031342732093,0.4858754932967269,0.2422913281963647,CCOC(=O)CN(C)N=O,2,1.5627269419999998,CCOC(=O)CN(C)N=O
2841,0.574842389510531,0.7443823512693818,0.0235832063184148,0.2692936628110643,0.5336351655644545,0.0126340903972739,0.0660276118736876,0.0477877542230308,0.3490204939286659,0.4076650488452432,0.0377045891671313,1.0,0.6019998654583683,0.3565327870661847,0.2112455389677394,0.9466694286415256,0.0060587090966886,0.476259465074673,0.0213968858317917,0.23848530572839,0.8556621596299089,0.0463688863446603,0.0393718783355757,0.3266563885784942,0.0910444921125255,0.0266992076165813,0.20400178965087,0.4880112655409374,0.1406189465798176,CCC(C(O)c1ccc2[nH]c(=O)ccc2c1)N1CCN(c2cccc(Cl)c2)CC1,2,2.91585658,CCC(C(O)c1ccc2[nH]c(=O)ccc2c1)N1CCN(c2cccc(Cl)c2)CC1
999,0.581848211637779,0.7462096517336585,0.0392604762564579,0.2974529030948615,0.3873855475169429,0.0243615874488421,0.0660258240971861,0.015054607720678,0.3468508862472582,0.5018863268024937,9.134120781371808e-05,1.0,0.8375277028597283,0.3586206022103202,0.3584177580231234,0.9570222069538578,0.0210640505901677,0.5251473818362897,0.0356207683051669,0.0,0.9953570355371294,0.0128886858791925,0.0485587731820024,0.0511884289605477,0.0239506741958061,0.0040557676451471,0.2040017837930031,0.4852275402294586,0.2897061646664745,O=[N+]([O-])c1cnc(Cl)c([N+](=O)[O-])c1,0,3.6096819,O=[N+]([O-])c1cnc(Cl)c([N+](=O)[O-])c1
3858,0.5877933966872717,0.7298695034302677,0.0281438666640273,0.3553195533234983,0.385658301451532,0.0237243870493498,0.0094310681967664,0.0170437639821379,0.3472813124185462,0.397318225009945,0.0103079165089854,1.0,0.6876710365231548,0.3585478407982966,0.2203948455505126,0.9566312610593078,0.0058633814946676,0.544405615116236,0.0255347425513191,0.0573993536864196,0.855819822733145,0.0051802694592421,0.0311526418682568,0.0486397850170703,0.0190096627068851,0.0054076901935295,0.0348148696913002,0.4879707750856981,0.2847790079349271,CC(=O)NNC(=O)c1ccccn1,2,2.425272044,CC(=O)NNC(=O)c1ccccn1
9602,0.574057053440381,0.7569777018918937,0.0116946099487321,0.2921873664270521,0.4451727101245464,0.0235816948864559,0.0660245594257838,0.0249525528213917,0.3490106606669005,0.3657266928818725,0.0499645747147606,1.0,0.5914944337606658,0.3569950175719302,0.176014731745627,0.9488614028019664,0.0,0.5110484796696628,0.0106104416228156,0.0,0.8556640170608818,0.0154168328399009,0.0252979571073651,0.1152718808590761,0.0556857392195269,0.0052359735152472,0.2040017844112483,0.4880101262806945,0.0765665700026013,Cc1cccc(C)c1N(COC(C)C)C(=O)CCl,2,2.441992256,Cc1cccc(C)c1N(COC(C)C)C(=O)CCl
5551,0.4411029001161408,0.9387332643471292,0.0109622122369801,0.0212420968252733,0.4345558972343246,0.0335766908642588,0.1429066423319182,0.020098969839341,0.3513574679180362,0.4285213733219404,0.0674293429467406,0.8823599558761882,0.5948580984133808,0.358391483167836,0.1481884673386778,0.8269885996884417,0.006668792743928,0.5319836247209664,0.0249959591242973,0.0622072743309023,0.854108789701574,0.0109890109890109,0.0318626962829272,0.0730229006955013,0.0048356959214902,0.0128254634190825,0.174834662289617,0.4882527216539508,0.0,COP(=S)(OC)OC(C)(C)C1CC=C(C)CC1,1,3.0466574580000003,COP(=S)(OC)OC(C)(C)C1CC=C(C)CC1
1629,0.6089625843890849,0.7643908953602576,0.0465211108691779,0.1191829605038883,0.5574956854897407,0.0,0.1356643475407524,0.0470302552370271,0.3490665475851623,0.4347797216232501,0.0463401253038865,1.0,0.6505956010183945,0.356530255430074,0.248247725288443,0.8490495302180275,0.0,0.5010371190629235,0.0512957741419873,0.0767670325442437,0.8556897978574989,0.0693912932136531,0.0670398661807646,0.3379826228215282,0.1566775071948538,0.0290645736232036,0.1745026155165387,0.4880195618646181,0.3123403685737789,CCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)nc2nc(SC)[nH]n12,1,3.18426639,CCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)nc2nc(SC)[nH]n12
7093,0.5815752419928588,0.7459033333859233,0.020732793602407,0.2954248707762167,0.3872254408185155,0.0239002950862021,0.0106907448957856,0.0112098852127112,0.3473242386110553,0.4648414581211369,0.0295314241124171,1.0,0.6283819013031304,0.3574388145625249,0.1982606010397651,0.9509899108903636,0.0048868076169572,0.3900802685721795,0.0188107253820872,0.0265388823119662,0.9952009623424632,0.0094099417609976,0.0246371862468908,0.064841172515822,0.0239506741958061,0.0060459814369954,0.0349594873329821,0.485287458301923,0.0971063789424316,CC(C)Oc1ccccc1[N+](=O)[O-],2,1.860196613,CC(C)Oc1ccccc1[N+](=O)[O-]
1062,0.5734057380269781,0.7395709601826668,0.0286110176369286,0.3387820575911019,0.3209050782801613,0.0126340903972739,0.010704501246857,0.0052246875684245,0.3543451502614697,0.3608829862663077,9.134120781371808e-05,1.0,0.6413052936581901,0.3574025234370121,0.1900215936839058,0.9508647238082748,0.0,0.6321575125945966,0.0259585855139095,0.024880933399369,0.7122062550622865,0.0179449798006093,0.0174063856853451,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.0347353908164647,0.4883121425486217,0.2427346104826187,Nc1ccc(O)c(N)c1,1,2.713710994,Nc1ccc(O)c(N)c1
4323,0.595857755403167,0.9378581874494496,0.021120766444308,0.0157236958672032,0.4229699580189138,0.0223844605761725,0.1437061656846572,0.0243238970784138,0.3490367868676128,0.4172907585192638,0.0087630526522408,0.8913965409697442,0.9080473784338368,0.3592208914781001,0.2694593359057799,0.8235012160522989,0.0056513233957859,0.4976581939467365,0.043300228084984,0.0887461566428685,0.8557072344777574,0.0161929921688284,0.0577262957322351,0.0456037057445697,0.0048356959214902,0.0036275888621972,0.2040017912720486,0.4879999735828592,0.1643673422211387,COP(=S)(OC)SCn1nc(Cl)ccc1=O,0,4.779205306000001,COP(=S)(OC)SCn1nc(Cl)ccc1=O
2343,0.5760728137330935,0.936153938330808,0.0200676973020051,0.1187234398666736,0.3959260500626995,0.0238309007783555,0.1356640920011008,0.0312597208843971,0.3489872861723024,0.481761991841182,0.0307410671113289,1.0,0.6382518994382312,0.3600245464673298,0.1423821211008811,0.8490510480880021,0.006048062309157,0.5407461852479941,0.0272947684129235,0.0796884579322641,0.8568393518375339,0.0,0.0311837741407856,0.0129087470659252,0.0048356959214902,0.0,0.1745026052851928,0.4876759025976169,0.1711295763377834,CNC(=O)O/N=C(\CSC)C(C)(C)C,0,4.409678575,CNC(=O)ON=C(CSC)C(C)(C)C
505,0.996523866252853,0.9361529558005788,0.030578594192284,0.2754044597925986,0.500671892948102,0.0688028427721029,0.0109825453240625,0.0328629421668371,0.3472767703255023,0.4672280167372961,0.009205005846731,1.0,0.7666025894734132,0.3572495257160475,0.283811145142238,0.9501034110302436,0.024135649006374,0.4140843655330312,0.0277437546021084,0.0271096853185327,0.9966187235969084,0.0511720060777569,0.056333302913887,0.1822487331793951,0.0707766221510598,0.0212463502905193,0.0608763540191663,0.4131881733095891,0.168232774205778,O=C(O)COc1nn(-c2cccc(C(F)(F)F)c2)c2ncccc12,2,2.5279609730000003,O=C(O)COc1nn(-c2cccc(C(F)(F)F)c2)c2ncccc12
3115,0.5749614771648732,0.7121384464872398,0.011651061976682,0.2981374635307427,0.3393856085403106,0.0118621935246749,0.0660271872891689,0.0062086952830543,0.3413746954655735,0.3669826359351775,9.134120781371808e-05,1.0,0.7139957427097068,0.3574476537853821,0.3351521379247786,0.950928308275164,0.0,0.56431980685613,0.0105709308381674,0.0219728006738215,0.8556950787094014,0.0125062767852494,0.0180380157225449,0.0777091382754388,0.0048356959214902,0.0060459814369954,0.2040017822827465,0.4880190414871567,0.1222951643366986,O=C=Nc1ccc(Cl)cc1,2,1.911681109,O=C=Nc1ccc(Cl)cc1
4987,0.5741991043281367,0.937428351251629,0.0589045705576119,0.0312674681575396,0.5425967377884775,0.0955501582637721,0.1357616501345383,0.0990967573242655,0.3488187519522779,0.5318096047465094,0.118761828891284,0.7743793447119502,0.7039559772968025,0.3607751065844515,0.162322372960003,0.8490447720288999,0.0487294906294725,0.5177171745838753,0.0660548481528707,0.0286317194552897,0.8557013640003829,0.0428038195778991,0.0807831235047818,0.1035039379139988,0.2101600550229656,0.0415062550541217,0.2040017942547025,0.4879603276097957,0.0838280457033209,CCC[C@@H]1C[C@@H](C(=O)NC(C(C)Cl)[C@H]2O[C@H](SC)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]2O)N(C)C1,2,2.440340108,CCCC1CC(C(=O)NC(C(C)Cl)C2OC(SC)C(OP(=O)(O)O)C(O)C2O)N(C)C1
5805,0.4429331138294705,0.773011793380851,0.0171697777073972,0.2259499003699296,0.4171945029480592,0.0354438884111308,0.2092920269083817,0.012131138249959,0.3489243087103783,0.4554694734362826,9.134120781371808e-05,1.0,0.5675981276590575,0.3570629877299043,0.5880747678387173,0.947845153458872,0.0118500928581839,0.4861143863939048,0.0155780248199565,0.0782682455614825,0.8573411774434226,0.0545244133621426,0.0417846519046458,,0.2129079542459182,0.0134889392041733,0.5909227457268543,0.4879424719715033,0.0,O=C1OC(=O)c2c(Br)c(Br)c(Br)c(Br)c21,3,1.666238032,O=C1OC(=O)c2c(Br)c(Br)c(Br)c(Br)c21
6030,0.5743393820178901,0.7400871676012876,0.0316316633345869,0.2753903465166145,0.5219086550225273,0.0471633897729119,0.0109920303224291,0.0515573163077559,0.3488706462942153,0.4664493048793748,0.0686389859456524,1.0,0.5693708512419757,0.3571852958578617,0.144854835417777,0.9498263581548132,0.0120961246183141,0.4291803537865988,0.0286991972126937,0.0783935862540279,0.8568416384820451,0.0144410045370474,0.0450123272006629,0.1760852612102211,0.0597766806749645,0.0052359735152472,0.0348580229015813,0.487862765083728,0.1347856813719171,CCCCC(CC)COC(=O)Nc1ccc(C)c(NC(=O)OCCN(C)C)c1,2,2.050907594,CCCCC(CC)COC(=O)Nc1ccc(C)c(NC(=O)OCCN(C)C)c1
6532,0.9956569367611976,0.935207910736238,0.0440784655278212,0.2600885190661686,0.5836022468523728,0.0702065359934573,0.0114177156036057,0.0554415107404621,0.3471717809804696,0.4366131332922144,0.0593473827683866,1.0,0.6284960209662432,0.3571033374883243,0.2003034487407677,0.9493786944096984,0.0396338881639149,0.4093774892996035,0.0399920978430703,0.2341690192166998,0.9953551667891106,0.0341157668555305,0.0622079308560989,0.2439695004324771,0.2532433606054061,0.016273039180724,0.0608288120937992,0.4132593238708643,0.0983474946872573,COC(=O)C1=C(C)N=C(C)C(C(=O)OCC(C)(C)CN(C)Cc2ccccc2)C1c1cc([N+](=O)[O-])ccc1F,0,4.247206128,COC(=O)C1=C(C)N=C(C)C(C(=O)OCC(C)(C)CN(C)Cc2ccccc2)C1c1cc([N+](=O)[O-])ccc1F
10202,0.5747363651337951,0.763463961702683,0.0154041053860923,0.3009683858012066,0.4185243215035367,0.0,0.0116968129222236,0.0051008047451051,0.3548394145685444,0.3514972762386345,0.0379892600421372,1.0,0.5035340927652615,0.3565591222985089,0.2092130327803791,0.9468754104183612,0.0,0.5180036635388652,0.013976042096945,0.0733539077781199,0.7167733467532734,0.0340867829490341,0.0129057113552143,0.1879914982175089,0.088255949006193,0.0226912654040957,0.0175692893858798,0.53541738723253,0.1619507014861585,Nc1c2c(nc3ccccc13)CCCC2,1,3.4521567760000003,Nc1c2c(nc3ccccc13)CCCC2
6960,0.4421275666635893,0.9376377434324744,0.0184207921772006,0.0296343802551159,0.3160124339756102,0.0345934632591891,0.1357930824323703,0.0238610403284043,0.3505079005601644,0.4271048678358639,0.0103079165089854,0.8479388720265404,0.7124313799040475,0.3637467159055839,0.1648856738838923,0.8681977576405598,0.0075394442534882,0.5432746036855538,0.0202367055189382,0.0257235867297421,0.8541587985428427,0.0,0.0304124688903498,,,0.0,0.2040017827093242,0.4881275647780287,0.0,CCOP(=O)(O)CCCl,2,2.139999917,CCOP(=O)(O)CCCl
7059,0.5766534491333062,0.7614879429744104,0.0120469526316831,0.3344440011684972,0.3775181796103346,0.0109284999221816,0.0107195067635627,0.0118037743045657,0.3526325319015144,0.4133514572441615,9.134120781371808e-05,1.0,0.6085938997069869,0.3573894643575062,0.2114503856727446,0.9507594376063756,0.0,0.4031097429317682,0.0109301197895152,0.0616637058756298,0.8557705532471847,0.0462135261611574,0.0201971503107463,0.0676609755660857,0.0274166778706938,0.0189704190967931,0.0348075666453508,0.4880115714143942,0.2102829698129755,CN=c1oc2ccccc2n1C,2,2.210029429,CN=c1oc2ccccc2n1C
2246,0.573652565168367,0.9410165218006128,0.0395415586215087,0.0319091330453573,0.5227139735125876,0.0559850266559185,0.1359211288544192,0.0418403875684663,0.3457203947377778,0.429251193475489,0.0461379430205661,1.0,0.6301568793455267,0.357232684150184,0.183235878981325,0.8463193095625016,0.0099489743934044,0.3771905418494224,0.0388857958729189,0.0550633054280542,0.8551528237437632,0.0218107134887634,0.0502352365982237,0.1995263090345629,0.0498418839463487,0.0112819549522427,0.174550973416972,0.4879508495500552,0.0824749406614105,CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1,2,2.798299967,CCOc1ccccc1OCCNC(C)Cc1ccc(OC)c(S(N)(=O)=O)c1
2413,0.5758682480465149,0.936603328266712,0.0164136265563451,0.2577802276902128,0.6050066980457207,0.0229536873580589,0.009313144730602,0.0500533961543534,0.3491046865820044,0.3836055142702863,0.2858099236504218,1.0,0.4411759448482329,0.359137197493874,0.1098684322604002,0.9592939952163996,0.0,0.5439773670161354,0.0148919739228821,0.0561790697707233,0.8556433192702878,0.0261477517557235,0.0268835321798653,0.114289829298488,0.0029014175528941,0.0293744677642446,0.034805215406098,0.488020500769323,0.0879770548013257,CCCCCCCC/C=C\CCCCCCCC(=O)NCC[N+]1(C)CCN=C1CCCCCCC/C=C\CCCCCCCC,3,1.4106861169999998,CCCCCCCCC=CCCCCCCCC(=O)NCC[N+]1(C)CCN=C1CCCCCCCC=CCCCCCCCC
8066,0.441596640870382,0.7073261195602832,0.0135157069617371,0.2967987755501908,0.3928585819408041,0.0237243870493498,0.0660651433723832,0.0106615570069781,0.3468281023823065,0.3391643625506587,0.0758871788764607,1.0,0.5973503266020802,0.3610714730604297,0.1769079953435454,0.9686786435860064,0.0,0.5477434410717783,0.0122627107990158,0.0561790697707233,0.8558098414138028,0.0,0.0224733965328098,0.0548673529723999,0.0016118986404967,0.0,0.2040105739599009,0.4879715165199898,0.0,O=C(Cl)CCCCCCCCC(=O)Cl,1,2.776595866,O=C(Cl)CCCCCCCCC(=O)Cl
6548,0.9965233127748474,0.9596873302406408,0.0297986896019319,0.0307643945138999,0.4541548896386931,0.0652757735836234,0.1359124066194809,0.0201117689797402,0.346505265755682,0.5773240090591719,0.0286525116536056,1.0,0.8368295498199465,0.3571855651399613,0.236088466015821,0.8464762161974363,0.0212798453851576,0.550451896252903,0.0300461557802481,0.0551706017672559,0.9966163876616836,0.0144410045370474,0.0541380509581896,0.0832281087273516,0.0349164124699611,0.0052359735152472,0.174549959363948,0.4131882968827983,0.1308600865499818,CC(=O)Nc1ccc(C)c(NS(=O)(=O)C(F)(F)F)c1,2,2.060067972,CC(=O)Nc1ccc(C)c(NS(=O)(=O)C(F)(F)F)c1
6550,0.5764434237440683,0.937865551464266,0.0224509590451117,0.0212421669786047,0.4720472039035943,0.0335766908642588,0.142906680653912,0.0367286230399885,0.3515781313462016,0.4703675934451065,0.0511742177136724,0.8717657339635225,0.6882558818973308,0.359677642541538,0.1633773800389801,0.8269888065884224,0.006668792743928,0.4672904924292951,0.0354196224924121,0.1603640003819603,0.8541243728207968,0.01366484520812,0.0537052765701367,0.0584384835037242,0.0217606316467063,0.0031415841091483,0.1748346648804445,0.4882693268817005,0.1852905209594116,CCOP(=S)(OCC)Oc1cc(C)nc(N(CC)CC)n1,1,3.302849692,CCOP(=S)(OCC)Oc1cc(C)nc(N(CC)CC)n1
747,0.4394274909606375,0.7098695985555943,0.008008867950672,0.3627519294553492,0.273497521298272,0.0126340903972739,0.0106750763960999,0.0052246875684245,0.3548210810227134,0.3301962016975152,9.134120781371808e-05,1.0,0.512167990599307,0.3574604930061182,0.2191811315916405,0.9510458420592426,0.0,0.6260523020247016,0.0072663924857671,0.0,0.7121828356944057,0.0089724899003046,0.0057991501845229,0.0392661070671372,,0.0069812980203296,0.0347353798788303,0.4883122603685479,0.0,Oc1ccccc1,3,1.098588354,Oc1ccccc1
2097,0.5742541117763984,0.7478364110557568,0.0197351491518042,0.2794066099428494,0.5390509836766475,0.0354438884111308,0.0114494800782741,0.0545464192244972,0.3488978871342428,0.4062060210127943,0.0665955756991949,1.0,0.5478642040230444,0.356972316687598,0.1914641836653705,0.9487004428166416,0.0,0.4442586503779435,0.0179055692246906,0.1652972126233644,0.8566717066331244,0.0391920857018452,0.0332807227441388,0.3416423864815974,0.0943224936088474,0.0340819065968164,0.0348440351800859,0.4879127366732592,0.0915125963471591,CC(C)N1CCN(C(=O)c2ccc(OC(=O)C3CCCc4ccccc43)cc2)CC1,2,2.007028335,CC(C)N1CCN(C(=O)c2ccc(OC(=O)C3CCCc4ccccc43)cc2)CC1
5325,0.5768184914231924,0.7327170499497055,0.0220154793246105,0.3109216524582445,0.5177489154619306,0.0353060724633718,0.0111802687502429,0.037080310667948,0.3491074705268563,0.4300240429717457,0.0496900265284907,1.0,0.5562293211423035,0.3572272515904519,0.1830238114136044,0.9500170176987448,0.0,0.2513310342919609,0.0199744975844542,0.159560885763322,0.9951933349773536,0.0178692863645086,0.0326463871701209,0.2245767905326096,0.0333175883369941,0.012091962873991,0.0348416182786699,0.4876848163250011,0.099244893694478,CCCCOC(=O)c1ccc(/[N+]([O-])=C/c2ccc(N(CC)CC)cc2)cc1,2,2.186,CCCCOC(=O)c1ccc([N+]([O-])=Cc2ccc(N(CC)CC)cc2)cc1
11738,0.4423358937388497,0.7356737701129057,0.0171697777073972,0.2714066358798039,0.4225731172584587,0.0354438884111308,0.0660254058556814,0.0173786703201851,0.3472579810572545,0.4382025203570656,0.0374657840573606,1.0,0.6046974941728638,0.3572420771676325,0.2242870876451603,0.950018093841508,0.0230613410907062,0.419021512692762,0.0155780248199565,0.0,0.8566086555534198,0.0051802694592421,0.0236922334543782,0.0843639170703762,0.0654095241471157,0.0069812980203296,0.2040017841290023,0.4879132005248422,0.0,CC(=O)C(Cl)C(=O)OC(C)c1ccccc1,2,2.436968157,CC(=O)C(Cl)C(=O)OC(C)c1ccccc1
10711,0.5746742396009716,0.9351936856217866,0.008008867950672,0.2595507888897764,0.2946231170265868,0.0237255842306579,0.0039480990534387,0.0439160795757644,0.3524214982876648,0.3706000775181609,0.0103079165089854,1.0,0.4956979419024512,0.3636739824158679,0.0733530686959281,0.9817301818080014,0.0,0.520888350929827,0.0072663924857671,0.0,0.7110139050904342,0.0,0.0127007410070422,,,0.0,0.0347353018539964,0.4883122517182034,0.1664754424838222,CC[N+](C)(C)CCO,3,1.231884242,CC[N+](C)(C)CCO
7343,0.5761071670015656,0.9389945125110616,0.0319364991389378,0.029993155166494,0.4852714636423983,0.0575097750020518,0.1357824877657196,0.0527063764447742,0.3490406867814917,0.4931032148311242,0.0600894783609775,0.8391747062934254,0.7278738247090712,0.3622057894699828,0.1598202035794872,0.8490252080575426,0.0137371151221802,0.5428974212101391,0.0506743772561555,0.0572634389105794,0.8569211983169907,0.0,0.0720561896174585,0.0129087470659252,0.009937452469845,0.0,0.1745115627782338,0.4876530059896358,0.169237434745218,CCOP(=O)(OCC)N(SN(C)C(=O)ON=C(C)SC)C(C)C,1,3.5882313580000003,CCOP(=O)(OCC)N(SN(C)C(=O)ON=C(C)SC)C(C)C
4362,0.5736063827590769,0.7078499284116955,0.0195292860112037,0.3218075474716254,0.2920513742951754,0.0244962839219488,0.0082335523665021,0.0244909616704864,0.3417163412391122,0.3539805315038241,9.134120781371808e-05,1.0,0.6268826664308753,0.3596580266069904,0.1457362512430959,0.9617585217491096,0.0,0.5561475105926401,0.0177187909699897,0.0286317194552897,0.8556429888969672,0.0,0.0177605954872711,0.0213118718430335,,0.0,0.0348063691350666,0.4880123190492703,0.1506976248503435,C=CC(=O)NCCO,2,1.517128005,C=CC(=O)NCCO
11991,0.4428053437799868,0.9401196540302944,0.0208238484530572,0.0157228017286954,0.4195828814244763,0.0432109831467479,0.143706681496934,0.0393760176916143,0.3467422896436983,0.3762183114739536,0.0307410671113289,0.8934106784522237,0.690956410627017,0.3637467136965387,0.1718346807569761,0.8235001560168155,0.015415639133774,0.5115451848260311,0.0460408397837682,0.0503346741482759,0.8550791868961739,0.0,0.0512289197425728,,,0.0,0.1749166630485489,0.4879582377774356,0.0,CCOP(=S)(OCC)SCCS(=O)(=O)CC,0,4.611243088999999,CCOP(=S)(OCC)SCCS(=O)(=O)CC
4868,0.442967540141584,0.7355403636935636,0.0479542350402818,0.2906141008368599,0.3679813302316396,0.0852083531276275,0.0052053218215223,0.0465009625679058,0.3468282581241876,0.4924139432461075,0.0090982735100735,1.0,0.6124026432984053,0.3624849705229991,0.2235677434717042,0.9747909665834226,0.0303917442366494,0.5366541179761192,0.0435085576767658,0.0,0.8560617480843287,0.0,0.0403242820573428,0.0250683619342309,0.0406773778846502,0.0,0.0348792474351571,0.4878636461157039,0.0,O=C(O)COC(C(=O)O)C(=O)O,2,1.694351665,O=C(O)COC(C(=O)O)C(=O)O
13038,0.3468833644807285,0.9349730653383276,0.0,0.2234354165926223,0.4571179892647585,0.0,0.6409257722065143,0.014250348256055,0.3524241178680942,0.3004800262956554,0.1472488611566996,1.0,0.5026163879999537,0.3609273784377727,0.1473534325126133,0.491685222930008,0.0037644165305748,0.7251405145643053,0.0,0.0448082978526312,0.5706560185089098,0.0,0.0223859999942101,,,0.0,0.2040281902402974,0.7917022864521988,0.0,[SiH3]CCCCCCCCCCCCCCCC(Cl)(Cl)Cl,1,3.25513375,[SiH3]CCCCCCCCCCCCCCCC(Cl)(Cl)Cl
7757,0.5747172245283727,0.7443187103916021,0.0062511134424671,0.3339081661115145,0.4183153245740636,0.0,0.0117715201949677,0.0051008047451051,0.6192039156621766,0.3429976467640796,9.134120781371808e-05,1.0,0.4624442244690809,0.3566846477280168,0.2588306382679943,0.947312075091349,0.0,0.5628602805095281,0.0056715935417826,0.0726071999280606,0.607073268295799,0.0420438771743051,0.0069131148943942,0.1883535469370896,0.0479013483916122,0.0260232317492538,0.0175684359868799,0.5354240484721984,0.0867510341573855,c1ccc(-c2cc3ccccc3[nH]2)cc1,3,1.507966005,c1ccc(-c2cc3ccccc3[nH]2)cc1
12839,0.4416875150296275,0.7524882900356326,0.0199687246382549,0.3228910726512773,0.3403972358000342,0.0235625903194555,0.0095570788469601,0.0052246875684245,0.3490291966277086,0.4513498136893197,0.0197823962175663,1.0,0.5769962434650833,0.358459042207405,0.2063790777045798,0.9553789633539452,0.0,0.3710277998383069,0.0181174907059858,0.0546284171973279,0.8557321292817286,0.0161929921688284,0.0182759934203474,0.0591963696329168,0.0345428495674741,0.0037023923787444,0.0348192322559596,0.487968245675528,0.0,CCc1occc(=O)c1O,2,2.085858075,CCc1occc(=O)c1O
4414,0.9956556552572196,0.7130356267572042,0.0115204180605316,0.2289972102124136,0.3717943699004465,0.0227245460207992,0.2091795022246926,0.0127812991995425,0.3490298072545787,0.4029613540672572,9.134120781371808e-05,1.0,0.7600687395004682,0.3574505856365986,0.2763819079208459,0.9507010006570716,0.012488484332974,0.5592104857496286,0.0104523984842226,0.0444479947897397,0.9949609684563512,0.0125062767852494,0.0238740842769508,0.0953070480613632,0.0140064392381388,0.0060459814369954,0.5908965421889162,0.4132596870021739,0.1038648701567002,O=C(CF)Nc1ccc(Br)cc1,0,3.903187318,O=C(CF)Nc1ccc(Br)cc1
13011,0.5732457587516537,0.9361275896158956,0.0250677962746689,0.243099875874697,0.317210173027602,0.0244962839219488,0.1355731074483469,0.0221652694782792,0.3472626444090721,0.41682220495101,0.0364443961853925,1.0,0.6775642232992325,0.3609224783996643,0.1472090146043337,0.8507293330804687,0.0166339166881091,0.5844132752075749,0.036680375711643,0.0207670701090875,0.8556552893709767,0.0,0.0223385467750767,,0.0145070877644708,0.0,0.1744982636747214,0.4879529729046107,0.1184375208932223,CC(C)(S)[C@@H](N)C(=O)O,3,1.383527319,CC(C)(S)C(N)C(=O)O
5713,0.574229622331089,0.7545916755521802,0.0104119242265286,0.0574090651680461,0.4774154016816304,0.0112639860736859,0.1359787951975314,0.0304828962969297,0.3529481961467107,0.3909353382896826,0.0242656651129323,1.0,0.591145118037869,0.356702237309133,0.227268448884832,0.8438971497345734,0.0110929921398446,0.2686920101627085,0.019590165406512,0.1262008656507065,0.9948842193906916,0.0330603142255865,0.0265293247620191,0.2374882607461454,0.0847490548143754,0.0469568423109284,0.1745259419736174,0.4883557799703855,0.0593286564535386,CN(C)CCC=C1c2ccccc2C[S+]([O-])c2sccc21,1,2.997924321,CN(C)CCC=C1c2ccccc2C[S+]([O-])c2sccc21
9127,0.5758693546349856,0.9402149357952772,0.010206061085928,0.2441084222325311,0.4514562988849729,0.0,0.0100437072858644,0.0101390340728975,0.3538331350287263,0.3273732761066782,0.0788555612468242,1.0,0.467973991859375,0.3586213670851885,0.1512258625968047,0.956972504025434,0.0,0.5268126689271015,0.0092598911657477,0.0529990867213691,0.7163356235198428,0.0976400975430246,0.0135584376742033,0.1042948137152223,0.0768312661215753,0.0776970544428993,0.0176730568746201,0.5352339510804193,0.1417846739812099,CC1C(C)(C)C2CCc3cncnc3C2C1(C)C,2,2.327371374,CC1C(C)(C)C2CCc3cncnc3C2C1(C)C
10466,0.5740460915975849,0.9583072880160842,0.0381242700766048,0.2438735399556766,0.4908914408702453,0.0724315705674597,0.0093834622669809,0.070921450590642,0.3488852916990661,0.4354625728174408,0.0746674131888128,1.0,0.5975034892114971,0.3587172100256439,0.171836114494939,0.9572206096519508,0.0288431658217679,0.4147636206706865,0.0345898960147985,0.0572634389105794,0.8568566439068886,0.0522299782642301,0.043965435237833,0.1283964243756739,0.0825194830327841,0.0490521307512847,0.0348639346439546,0.4878635054719881,0.0611329901165941,C[C@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)C23,1,3.693,CC1C(=O)OC2CCN3CC=C(COC(=O)C(C)(O)C1(C)O)C23
9854,0.4394282453793374,0.9365417109556884,0.008008867950672,0.2651333218715508,0.424627744337426,0.0126340903972739,0.1355732708971365,0.0052246875684245,0.3524264101557346,0.3450351665393797,0.0845950809161653,1.0,0.4923413692815884,0.3568698972061387,0.1545998220410139,0.8506928119370204,0.0,0.5973340165127017,0.0212029237980639,0.0457552998476584,0.7122306433105919,0.0146520146520146,0.0116967875468965,0.0659836393778577,0.0512502846513989,0.0045344860777466,0.1744982666968773,0.4883121862775945,0.0,CC(C)(C)c1cc(S)c(O)c(C(C)(C)C)c1,2,1.877611882,CC(C)(C)c1cc(S)c(O)c(C(C)(C)C)c1
10297,0.5741333836721101,0.93637939849432,0.0379817494408044,0.1159546253645258,0.5131451017264645,0.0599401723330797,0.1356454930532771,0.0572802464462035,0.3471997420696888,0.4288702898536373,0.0532892726845338,1.0,0.7688597111393486,0.3574575817509467,0.2620707803718359,0.849347737276403,0.0396917525725229,0.3913816570310625,0.043548068461414,0.0473059524210538,0.856046572353249,0.1464903903387318,0.0625179316490402,0.1135735933075966,0.1267412922527455,0.1410075789281698,0.2040106157581213,0.4878991652949968,0.1025717652650599,CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccc(Cl)c(Cl)c3)C(=O)N2[C@H]1C(=O)O,2,2.2245703530000003,CC1(C)SC2C(NC(=O)COc3ccc(Cl)c(Cl)c3)C(=O)N2C1C(=O)O
2780,0.4397617050237381,0.9378580842332976,0.00365407074566,0.0107696025860428,0.3533619471592325,0.0111922302880862,0.1444336770343584,0.0183723208576973,0.3516160989151147,0.3274836869661273,0.0307410671113289,0.9289810827980516,0.6496222561234386,0.3637467159841535,0.1759175636650039,0.820383209288467,0.0046338540476437,0.5310358149894081,0.0365402920206174,0.0,0.8531455453407479,0.0,0.0323803803864176,,,0.0,0.1749967292039738,0.4882764609159254,0.0,CCOP(=S)(SCC)SCC,2,1.818339026,CCOP(=S)(SCC)SCC
5730,0.1115391822567675,0.5127524528485696,0.0,0.1171835200069046,0.2433605308500427,0.0,0.135688551185607,0.0233244700167298,0.6429846483398787,0.2165698827660607,9.134120781371808e-05,1.0,0.5372881108321136,0.3640882856678527,0.1885126937512048,0.848927312966607,0.0,0.6720249325953012,0.0181749609382015,0.1006693482965519,0.3006704499136408,0.0,0.013082863930992,,,0.0816207493994393,0.1745106101376003,0.7965535227719769,0.0,C1CSCCS1,2,1.637890106,C1CSCCS1
10954,0.5736089657501153,0.7399253929218409,0.0151744888061917,0.3109198763042009,0.4122468998363673,0.0235816948864559,0.0106955719600335,0.0127128531765052,0.3473359711554671,0.3572936230687728,0.0394734512273189,1.0,0.5540019670585651,0.3574385482533416,0.1662687204837685,0.9509897745157506,0.0,0.3826937467984387,0.0137677125051633,0.0302896683678868,0.8556557283974113,0.0103605389184842,0.0189574595733089,0.0903651018063679,0.0239506741958061,0.0060459814369954,0.0348068752803388,0.488010004181399,0.0826612242737914,CCCCOc1ccccc1NC(C)=O,2,1.854144735,CCCCOc1ccccc1NC(C)=O
9045,0.5740461360104685,0.9375048792664434,0.0116946099487321,0.1191581263757516,0.4567098859328792,0.0235816948864559,0.1356644703548312,0.049374685790022,0.3491117373893579,0.3429678110119203,0.0359213677193943,1.0,0.5848660262577565,0.3572269945495027,0.1802201117152156,0.8489794239493998,0.005497857406268,0.496177883773161,0.0196979220919164,0.1030187387582378,0.8556584743378318,0.0138961867111499,0.0260291600923595,0.1076575413130047,0.0190096627068851,0.0159805426828953,0.1745026087324775,0.4880103667223852,0.0718126072683843,CSc1ccc(C(=O)C(C)(C)N2CCOCC2)cc1,2,2.204189934,CSc1ccc(C(=O)C(C)(C)N2CCOCC2)cc1
12429,0.5788838216968577,0.9430343812476052,0.2134167342979868,0.0320172763082234,0.7187125860683091,0.2430794134546637,0.1361260397930345,0.1807564092868588,0.3449565233660253,0.4870026880836867,0.1203276367486778,1.0,0.7754120906271628,0.3568426020068827,0.2391002612252139,0.846086905747414,0.1485559751362865,0.5108029367304632,0.2116916003663725,0.164288744619897,0.8566540235836853,0.0671487287638205,0.2509365944180713,0.0,0.3794247308942365,0.0258108152351655,0.1745987729070219,0.4878236837931192,0.1889569759984083,CC(O)CN(CC(C)O)c1nc(Nc2ccc(C=Cc3ccc(Nc4nc(Nc5cc(S(=O)(=O)O)ccc5S(=O)(=O)O)nc(N(CC(C)O)CC(C)O)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)nc(Nc2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)n1,3,2.111720768,CC(O)CN(CC(C)O)c1nc(Nc2ccc(C=Cc3ccc(Nc4nc(Nc5cc(S(=O)(=O)O)ccc5S(=O)(=O)O)nc(N(CC(C)O)CC(C)O)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)nc(Nc2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)n1
4230,0.4432504363083078,0.9410551592439996,0.0312357726795858,0.0306184317947952,0.4632651287048686,0.0656976270823579,0.1359894782393335,0.0282534602249698,0.3456899331534078,0.5703705607297846,0.0379647779658519,0.8323017831753297,0.6683632167310813,0.3572161955953734,0.1889204067884912,0.8447482292397589,0.0175290122008801,0.4688817266092321,0.0348736552863633,0.0273674705566632,0.8555003980756442,0.0132021622020601,0.0513013098317996,0.0755413421975971,0.0239506741958061,0.0052359735152472,0.1745503978992006,0.4879009213166976,0.0,CCOP(=O)(OCC)Oc1ccc(S(C)(=O)=O)c(C)c1,0,4.598302212,CCOP(=O)(OCC)Oc1ccc(S(C)(=O)=O)c(C)c1
8836,0.5775533497265364,0.7721997337993892,0.0410103129515627,0.2834226237943673,0.4800426069145211,0.035158504085343,0.0053320031789829,0.052460632896136,0.3489024001423245,0.4842805335522101,0.0560842068342812,1.0,0.6952559932403728,0.3627014138481862,0.2064596892610523,0.9768172365986796,0.0169426719749202,0.4811959322426942,0.0372083834701244,0.0,0.8562487636542948,0.0836466120703372,0.0586496423656292,0.1394149401752883,0.0618290744711882,0.0368477902446947,0.0348387152348958,0.4879700490942322,0.1965482707243772,O=c1n(CC2CO2)c(=O)n(CC2CO2)c(=O)n1CC1CO1,1,2.897958855,O=c1n(CC2CO2)c(=O)n(CC2CO2)c(=O)n1CC1CO1
11748,0.1149200284125193,0.5122869490330012,0.0,0.0923938861408404,0.1716429116752978,0.0,0.6409410058424168,0.009685797657083,0.6429846483398782,0.1882756208781147,0.0274029969533823,1.0,0.4632243813706226,0.3627340812171079,0.1666666666666668,0.4912714360369493,0.0,0.720944572033018,0.0,0.0416459419180261,0.3051062243394088,0.0,0.0062299352052342,,,0.0,0.139908112108593,0.7946024096485798,0.0,C1C[SiH2]C1,2,1.671196308,C1C[SiH2]C1
6778,0.5736094168282275,0.93636938122518,0.0219323422870603,0.268774752724594,0.4763230073829027,0.0354438884111308,0.0113987124401953,0.0175422693108048,0.3488967742337809,0.393894774794654,0.0287893285198262,1.0,0.576645844823063,0.3570109382669588,0.2427380645289307,0.948841087364666,0.0055595223406923,0.3964023227532861,0.0198990679046712,0.048677497658882,0.8558699714430466,0.0357638038743841,0.0252786736331953,0.1889584133371621,0.0794975898013985,0.0149940658196352,0.0348180554734611,0.4879711643249491,0.06040997624245,CC1(C)Oc2cc(C(=O)c3ccccc3)ccc2NC1=O,2,1.90511867,CC1(C)Oc2cc(C(=O)c3ccccc3)ccc2NC1=O
2069,0.5747745062787508,0.7492813636270385,0.0063857162651675,0.1184399397133989,0.4852432895420474,0.0,0.1356453559978467,0.0367342925352267,0.3530535508636135,0.3490731498489671,0.0075075814696544,1.0,0.5318997300411834,0.3564752684372828,0.2232601132365002,0.8493587558722709,0.0,0.5282176735528521,0.0148811982543416,0.1017012279016121,0.7167759053967608,0.0287211288307141,0.0203678762874948,0.2467095012692285,0.0737783374074686,0.0165396772698695,0.1745016989941882,0.535407361590243,0.1161364107441397,CN(C)CCSc1nc2ccccc2cc1-c1ccccc1,2,2.489184775,CN(C)CCSc1nc2ccccc2cc1-c1ccccc1
5421,0.5742467610173658,0.7451523932086013,0.0295967853678813,0.3491581197814429,0.4681925007953778,0.0474487740986997,0.0107211759868619,0.0239484938913783,0.3488766968834509,0.4019372077448108,9.134120781371808e-05,1.0,0.6583267817980005,0.3574265380091562,0.3089657200684858,0.9510159481721712,0.0234535259786705,0.5379070230759473,0.0268529660027657,0.1063244480399021,0.8562003017097745,0.0587281052378648,0.0382361197899804,0.2031514251180338,0.0674736962505727,0.0274035983884895,0.034834460814972,0.4879701371682045,0.1384932409606229,O=C1C=CC(=O)N1c1cccc(N2C(=O)C=CC2=O)c1,2,2.291783544,O=C1C=CC(=O)N1c1cccc(N2C(=O)C=CC2=O)c1
2944,0.4394236297662302,0.707466685941516,0.008008867950672,0.2744629486620831,0.3338920109842428,0.0126340903972739,0.0074917903009905,0.0113950958760366,0.3524212595796744,0.2439108109050194,0.0689135341319223,1.0,0.4187638514298641,0.3605686874501439,0.0855015477418843,0.9662537788444928,0.0,0.6877393069235933,0.0072663924857671,0.0,0.7113015876279515,0.0,0.0057538470488249,0.0537025518953995,0.017271424783737,0.0,0.0347353322754359,0.4883122814838097,0.0,CC(C)CC(O)CC(C)C,2,1.607689909,CC(C)CC(O)CC(C)C
2211,0.5735985462937416,0.7115253546189735,0.004762564579663,0.2865949789159589,0.3983887373397903,0.0,0.0660245034356996,0.018730185789173,0.3526673263757238,0.284561874902626,0.0381721365734523,1.0,0.5105062907921722,0.3572458401827472,0.1642023300460354,0.9500443539261216,0.0,0.6016132493683879,0.0043210430847147,0.0521551727025066,0.5753252198344883,0.0063445084526332,0.0122317522053263,0.0902137876062433,0.0072535438822354,0.0069812980203296,0.2040017827320018,0.5356919941006859,0.0882224113189473,CC(Cc1ccccc1)NCCCCl,1,2.713010848,CC(Cc1ccccc1)NCCCCl
56,0.5732452546717115,0.7042508192628429,0.0103010748431283,0.2797932064844222,0.273497521298272,0.0,0.0071586016996089,0.006170181927118,0.3548459915638073,0.2158117541310741,0.0563790003980231,1.0,0.4446878179643812,0.3607841758128247,0.0948177930788159,0.9674059636018768,0.0,0.7173667352674282,0.0093460965140712,0.0264315859727644,0.4432589924003044,0.0089724899003046,0.0057991501845229,0.0392661070671372,,0.0222143542724669,0.0174248328974378,0.535776672156027,0.1559403343478861,NC1CCCCC1,2,2.139078471,NC1CCCCC1
11984,0.442236544425078,0.9378568085038662,0.0231952334765137,0.0244090472804441,0.3815725530250108,0.0449428602973822,0.1391446489706146,0.0364856790537057,0.3513572414759942,0.4584691440357386,0.0103079165089854,0.8643523033551671,0.7027204813678266,0.3637785248863352,0.1676651775084188,0.8419575281984405,0.0178402192545944,0.260901246218183,0.0336560047412941,0.0873746114050403,0.9948839696829768,0.0,0.0444123421674324,,,0.0,0.1745784494019153,0.4880936307135333,0.0,CC[S+]([O-])CCSP(=O)(OC)OC,0,3.701250699,CC[S+]([O-])CCSP(=O)(OC)OC
11545,0.5756430196685531,0.7359594834215952,0.0592767077733129,0.3020056702103117,0.5548473553159324,0.0593109676233746,0.006866163416624,0.0753436853904953,0.3411435619468923,0.4091717489557162,0.1137850977107842,1.0,0.6151142600416128,0.3614514892517591,0.1545164794824986,0.9706489234756748,0.0119727947494655,0.5533971006936818,0.0537813616853145,0.0858951583658691,0.8564053365370417,0.0,0.068637990318106,0.103122820690521,0.0072535438822354,0.0,0.03484466734297,0.487968719545494,0.220458326851677,O=C=NCCCCCCNC(=O)N(CCCCCCN=C=O)C(=O)NCCCCCCN=C=O,3,1.679923822,O=C=NCCCCCCNC(=O)N(CCCCCCN=C=O)C(=O)NCCCCCCN=C=O
3970,0.4423078229068793,0.7399447201555323,0.0140659949721886,0.2859507877772139,0.4330466798409256,0.0353011962482369,0.0660691354252719,0.019454453114988,0.3490931640882608,0.456086084007017,0.0205244918101572,1.0,0.634839410360386,0.3574575641097874,0.2264310147502743,0.9507420131251472,0.0059250464290919,0.3953795152883035,0.0127619834413893,0.0219728006738215,0.8565424076042641,0.0161929921688284,0.0307735145643513,0.1161733279711663,0.0391354703986418,0.0052359735152472,0.2040105760813482,0.4879380421579975,0.0,CC(C)COC(=O)COc1ccc(Cl)cc1Cl,1,2.965588927,CC(C)COC(=O)COc1ccc(Cl)cc1Cl
7499,0.442564942774545,0.7390254461846892,0.0295334428630812,0.2492782573018395,0.3356353979242673,0.0489925678438977,0.1356130685543167,0.0330695301857631,0.3468428761923249,0.4297287936687194,0.0155848198488559,1.0,0.7425946252695479,0.3619350050548512,0.2553629256290181,0.8503974645163171,0.022272118563682,0.5822369868228303,0.0546685583951437,0.0,0.8558321794357475,0.0,0.0337473796817894,,0.0575264994862477,0.0,0.1745070914661771,0.4878636913774867,0.0,O=C(O)C(S)C(S)C(=O)O,2,1.658540818,O=C(O)C(S)C(S)C(=O)O
11950,0.5740622581496153,0.9378593645709028,0.0288643876561293,0.02440948563185,0.4569323906385718,0.0574032612730461,0.1391438181029639,0.0372739135152999,0.3489242325067523,0.4608032569770268,9.134120781371808e-05,0.848535728331002,0.7655021419985165,0.3570662153158413,0.2527883357358108,0.8419721018982743,0.0184739901040851,0.537313010128131,0.0387995905245954,0.0622072743309023,0.8559652309209801,0.0549442366136861,0.051315155731097,0.1097608818684154,0.0615483608011545,0.022339848892235,0.1745771104780546,0.4879716171930643,0.0728852356827151,COP(=O)(OC)SCN1C(=O)c2ccccc2C1=O,1,3.779971467,COP(=O)(OC)SCN1C(=O)c2ccccc2C1=O
11960,0.5754101886519718,0.7532063975284559,0.0159623112096438,0.2949923571883197,0.5589032955465469,0.0,0.066068499395659,0.0234917526990176,0.3528718539287179,0.3572964764131016,0.0389142321660431,1.0,0.5773349822762212,0.357405534438003,0.2703686800539728,0.950879766896429,0.0,0.5011699427854586,0.0144824985183455,0.1233476556051383,0.7181240720821753,0.0602336867468977,0.0400666666572915,0.4521066848714927,0.1913477315872872,0.0264122245257512,0.2040105879212158,0.5353150688890453,0.1617135925186844,CC(C)N=C1C=C2C(=Nc3ccccc3N2c2ccc(Cl)cc2)CC1=Nc1ccc(Cl)cc1,3,1.750955389,CC(C)N=C1C=C2C(=Nc3ccccc3N2c2ccc(Cl)cc2)CC1=Nc1ccc(Cl)cc1
9521,0.4426883668427475,0.7275525553336119,0.0275817019339258,0.2782147813141513,0.4204087628991444,0.0590255832975868,0.0071758792811396,0.0313349303317389,0.3471960693893974,0.4077819239552473,0.0496900265284907,1.0,0.5530250983815889,0.3607797594519802,0.1514384895159746,0.9670002247276696,0.0177241211403831,0.4091988537235836,0.0250246942404051,0.0280895348853616,0.8569175649485056,0.0,0.0300378025438257,0.0856971267930592,0.0380193254137702,0.0,0.0348638459997186,0.4878635238140856,0.0,CCOC(=O)CC(CC(C)=O)C(=O)OCC,2,1.818150456,CCOC(=O)CC(CC(C)=O)C(=O)OCC
6198,0.9958085691331762,0.7499045687537882,0.0341574457134939,0.3280567009749253,0.4009309920440618,0.0460862924410908,0.0107077813299322,0.0100163783928855,0.3468509313177105,0.5147639346724838,9.134120781371808e-05,1.0,0.8400153068650337,0.3574098596317182,0.3376957992697832,0.9509185585220622,0.0326122297865125,0.5254861145724431,0.030990822722293,0.0265388823119662,0.9956635227304118,0.0154075728370171,0.0477705649501329,0.0730229006955013,0.0479013483916122,0.0045344860777466,0.0608377912095774,0.4132079116183024,0.1797723278037727,O=[N+]([O-])c1cc([N+](=O)[O-])c(F)cc1F,1,3.610847465,O=[N+]([O-])c1cc([N+](=O)[O-])c(F)cc1F
2878,0.4422725973541663,0.9361137266449996,0.0104119242265286,0.2374702763770192,0.3352414470587185,0.0235816948864559,0.0665451799237306,0.0161010829831156,0.3472677282402986,0.3933916032397453,0.0351276401226768,1.0,0.7213911127701823,0.3624597384193829,0.2588667284518378,0.974695034286198,0.0157481720563554,0.4168678661298062,0.0094466694204486,0.0302896683678868,0.8565462415360415,0.0,0.028576519425108,,0.0072535438822354,0.0,0.2040281769000056,0.4879544002442837,0.0,CC(=O)OC(C)C(Cl)(Cl)Cl,2,2.358501684,CC(=O)OC(C)C(Cl)(Cl)Cl
3232,0.6095290880366184,0.7310959849558121,0.0431204101427185,0.3594157162767971,0.3442184253267626,0.0,0.0038350208613306,0.0417598320867049,0.6276019049183386,0.4092341085561671,9.134120781371808e-05,1.0,0.4877382663668489,0.3634168717074079,0.2928506230653228,0.9815230634476394,0.0,0.6271035650755677,0.0391228605808085,0.0,0.7360339824351655,0.0207210778369684,0.0531260901693484,,0.0145070877644708,0.0048669211741765,0.0195839847446649,0.5229658383791039,1.0,n1nc(-c2nn[nH]n2)n[nH]1,2,1.700684219,n1nc(-c2nn[nH]n2)n[nH]1
1323,0.5815733575251743,0.726440476335676,0.0170787228567469,0.279073193336644,0.269368765127937,0.012180793724421,0.0660242960457451,0.0170910909340901,0.3473126652411358,0.4128209394696635,0.0192231771562905,1.0,0.7746009468308658,0.3624317723186859,0.1864565869086069,0.9753249891520698,0.0108838517792215,0.5108859912782281,0.0154954113611465,0.0518279582595517,0.9952002539114284,0.0,0.0232240555698497,0.0129087470659252,,0.0,0.2040017802335333,0.4852885252816522,0.174796649288298,CC(CCl)[N+](=O)[O-],1,2.797337855,CC(CCl)[N+](=O)[O-]
13255,0.5956324325197533,0.9378577106363332,0.0211682733229082,0.0157235429549322,0.4116500202997973,0.0341039619379535,0.1437066317175721,0.0319325016686268,0.3513588270346934,0.393872361634468,0.0085801761209257,0.8994761485804175,0.8563747758402411,0.3639116355912377,0.2457290108494568,0.8234996386904551,0.0056513233957859,0.4036078393804457,0.0534868267452093,0.0622072743309023,0.8537971988553869,0.0176865462444915,0.0584107725004659,0.0149057371868254,0.0072535438822354,0.014866135620741,0.1749165973006959,0.4881647508913864,0.1680182018542972,COc1nnc(CSP(=S)(OC)OC)s1,1,2.93,COc1nnc(CSP(=S)(OC)OC)s1
3600,0.5736064217629593,0.7069572713987193,0.0195292860112037,0.3218070372580505,0.2666720494210046,0.0244962839219488,0.0040653123764586,0.0244909616704864,0.3473373943172366,0.331317695746581,0.0103079165089854,1.0,0.6203426294831259,0.3635086456619079,0.1193062321414399,0.9802580261921172,0.0,0.5485654452572939,0.0177187909699897,0.0589213878231765,0.8556411362501949,0.0,0.0175504712700794,0.0105399478433887,,0.0,0.0348063791155199,0.4880123077548421,0.1700451142413124,CC(=O)NCCO,3,1.013303689,CC(=O)NCCO
3560,0.440815505414768,0.7286230907746544,0.00730814149132,0.294769380677179,0.3568873244866813,0.023439002723562,0.0108991898626583,0.014436951364793,0.3524658694710767,0.341384298169417,0.0093728216963434,1.0,0.5166354281350026,0.3572733735269095,0.1736025978597336,0.950167522872666,0.0,0.5092902924039377,0.0066306280418814,0.0865460231603433,0.8539676571192815,0.0051802694592421,0.0124639685774096,0.0612533319278681,0.0145070877644708,0.0069812980203296,0.0347880617394086,0.4881818217664198,0.0,COC(OC)c1ccccc1,2,2.096034847,COC(OC)c1ccccc1
3552,0.4413920577896535,0.7521794307328057,0.0067578534808685,0.3252857514321414,0.3578719450287364,0.0118621935246749,0.011605603144298,0.0064171610508044,0.3418323846821476,0.350524154315082,0.0307410671113289,1.0,0.4710602384416982,0.3566625325766717,0.1856911349071873,0.9471722677585128,0.0,0.5388406708336853,0.0061313553995079,0.024338748829441,0.8546119470782039,0.0181055276248427,0.0057315917165515,0.0912074114891395,0.0512502846513989,0.0045344860777466,0.0348049540893562,0.488021253680069,0.0,Cc1cc(C)c(C=O)c(C)c1,2,1.731372265,Cc1cc(C)c(C=O)c(C)c1
8204,0.4422530764879651,0.9379338445682924,0.0147667214315406,0.2565407214131524,0.3755058557195262,0.0244962839219488,0.0101733402566486,0.0112589689847476,0.3472878973357656,0.4009726596649242,0.0409576424125007,1.0,0.4924846045054522,0.3584648170701914,0.1426021339562097,0.956004348434254,0.0059250464290919,0.5809918528575297,0.013397747885275,0.0,0.8556555018819739,0.1263383754534498,0.0112736990246445,0.0329918196889288,0.0456588129002588,0.1504520061374764,0.0348385514681725,0.4879530144605691,0.0,CC(C)=CC1C(C(=O)O)C1(C)C,2,1.827978925,CC(C)=CC1C(C(=O)O)C1(C)C
560,0.9956563250841096,0.938911323837278,0.014184762168689,0.2668131490653118,0.472133097391694,0.0234964428933982,0.011520736592923,0.0293090664417496,0.3546962496867789,0.3660058223442259,0.0085390544487978,1.0,0.6182882037550533,0.3569080942827966,0.2554488511594233,0.9483934429671792,0.0056825382207575,0.5063295782246688,0.0128697401267936,0.1016479659436128,0.9951924443740482,0.0913172543728384,0.0262629355597756,0.2097971263942221,0.0642277731891233,0.0429098339816147,0.0608287766009956,0.4132596029346734,0.1348367816993209,OC1(c2ccccc2)c2cc(F)ccc2C2=NCCN21,0,3.826546113,OC1(c2ccccc2)c2cc(F)ccc2C2=NCCN21
11071,0.5742027853673026,0.7121125115035843,0.0095251291593261,0.2700791339193956,0.3854266784871062,0.0,0.1358644830441823,0.0118466577262132,0.3417754438176075,0.3171371142880217,9.134120781371808e-05,1.0,0.5900977026984663,0.3574515926357656,0.2158643543138345,0.8453302049492749,0.0,0.611869356331972,0.0201684596181821,0.0535126528546587,0.5932242239158556,0.0063445084526332,0.0190185524529284,0.0671923186465598,0.0072535438822354,0.0069812980203296,0.1745121557996455,0.535636090798402,0.1908080402477723,C=CCNC(=S)Nc1ccccc1,2,2.40888866,C=CCNC(=S)Nc1ccccc1
3224,0.5742103148921827,0.7484266590945309,0.0212197391080583,0.2699235649509742,0.5196159091578328,0.0235816948864559,0.0660275626423971,0.0441300839935137,0.3491123725225996,0.3943503667967225,0.0472702737520724,1.0,0.605661054438833,0.3572294845145795,0.19775984017899,0.949811385719048,0.0,0.3765850516371153,0.019252527792245,0.1674973461058896,0.8556625680469685,0.0440553389312824,0.0385601875165877,0.2202956585083137,0.1207184452922955,0.0473218331881613,0.2040017888844305,0.4880090775937467,0.1423423961780404,CNc1cc(OC)c(C(=O)NC2CCN(Cc3ccccc3)C2C)cc1Cl,1,3.0240660310000003,CNc1cc(OC)c(C(=O)NC2CCN(Cc3ccccc3)C2C)cc1Cl
958,0.5736105505051146,0.7123880170232009,0.0151744888061917,0.295430379473644,0.3854135866480576,0.0235816948864559,0.0106805799237008,0.0123925489593366,0.3491226940789976,0.4635721948343583,0.0295314241124171,1.0,0.5828220061871573,0.3574515849566635,0.1827685576388847,0.9510932372975492,0.006048062309157,0.4299023355006707,0.0137677125051633,0.024880933399369,0.856552515899549,0.0063445084526332,0.0189087642639922,0.0590543278675619,0.017271424783737,0.0069812980203296,0.0348394011458945,0.4879540122363306,0.0964910485291692,CC(C)OC(=O)Nc1ccccc1,2,1.770082097,CC(C)OC(=O)Nc1ccccc1
10384,0.5740785374696731,0.9367778060695562,0.0115837605653318,0.0948858398600218,0.4207669572300285,0.0,0.1390722864168161,0.0420939738679017,0.3524254063550623,0.2402723296188001,0.0680797668843766,1.0,0.518893577723866,0.3608353328079603,0.1138715464430799,0.8350375844269732,0.0,0.5384399556248562,0.0286848296546398,0.1031978460938049,0.7128011838285628,0.0,0.025845419220591,,,0.0,0.1753677567274414,0.5355731117970628,0.1494868907899856,CCN(CC)C(CC)(CC)CSSCCN,1,2.890953327,CCN(CC)C(CC)(CC)CSSCCN
2839,0.4407278825282217,0.9356394131261332,0.0153170094419921,0.2540470477557718,0.3408135348935015,0.0360730931208359,0.0074675844929789,0.0321279657470245,0.3524658694710763,0.331510722431006,0.0197823962175663,1.0,0.5249311953998944,0.3604880559332264,0.1192457734740852,0.9658161022480852,0.0,0.5108042285140415,0.0138970205276485,0.0236892679203112,0.8537436282056351,0.0109890109890109,0.0189820520146253,,,0.0064127317095412,0.0347868772164123,0.4881660888115661,0.0,CCC1(CO)COCOC1,2,1.725415193,CCC1(CO)COCOC1
9232,0.4423588496265944,0.760047165679806,0.0251786456580692,0.2906097533499172,0.4547126925324769,0.0480779788084048,0.0660857131790796,0.0237839629258514,0.3472108629635712,0.4585566089676552,0.0197823962175663,1.0,0.659378612513881,0.3571734758076732,0.2633182741077757,0.9493528766520564,0.0124829422817768,0.3957874106968464,0.0228444173057236,0.024338748829441,0.8558590171609136,0.0160413042753415,0.0355307479670066,0.1258350849708704,0.1155317189277362,0.0045344860777466,0.2040106056305287,0.4879087131071207,0.0,C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl,2,2.481644679,C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl
2653,0.4421201448742768,0.7665866781074787,0.0279775925889269,0.2794646401493625,0.4928426571440915,0.0361966807167295,0.0118919155399037,0.0103867997195363,0.3472644292285429,0.4456646018508823,0.0182982050323845,1.0,0.5337660537786022,0.3565660238828948,0.2485017736450386,0.9464554854695184,0.0117762476968292,0.4077980754434798,0.025383883191753,0.0539789362881981,0.8559142920421953,0.030507662849181,0.0243947617242722,0.282244817534848,0.1736693867564402,0.0158040737413835,0.0348371977764438,0.4879362317281328,0.0,C=C(O)CC(c1ccccc1)c1c(O)oc2ccccc2c1=O,0,4.472,C=C(O)CC(c1ccccc1)c1c(O)oc2ccccc2c1=O
5737,0.4428199881107906,0.9378774476777862,0.0177200657178487,0.0307396100563897,0.5339713450176966,0.0448711045117825,0.1357306279478507,6.257541731269304e-05,0.3517491045257136,0.6689409301923462,9.134120781371808e-05,0.8155561807909442,0.5628356257357884,0.3566949932824334,0.2678992049633569,0.8698198173431234,0.007764696462892,0.4711945030913138,0.0196009410750525,0.024338748829441,0.8552626384335883,0.0272792281255062,0.0342775798941003,0.2880471670327207,0.0452308751239291,0.0269898754979845,0.1650821955755312,0.4881067444346891,0.0,O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1-c1ccccc1,3,1.604599435,O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1-c1ccccc1
1845,0.5769769690085884,0.9368641267635108,0.0107009244046794,0.2591279956508329,0.5055472988714828,0.0,0.0126039329772829,0.0248638098914518,0.3253981407318812,0.3379571270956503,0.0678968903530615,1.0,0.4585938044289531,0.3558345549947044,0.1723432234881557,0.9431449713973464,0.0053748415262029,0.5034950273019854,0.0097088773549325,0.0,0.7231023185106457,0.0208601163312768,0.012835148042927,0.2232058529534311,0.0349164124699611,0.0112819549522427,0.0177829689347413,0.5348755781083235,0.0966391315605034,CCN(CC)CCC(C#N)(CC=C(C)C)c1cccc2ccccc12,1,2.922345219,CCN(CC)CCC(C#N)(CC=C(C)C)c1cccc2ccccc12
6837,0.575076813239056,0.7454758481856699,0.017838832914349,0.3352321264429332,0.4123293948318917,0.0243535917590549,0.0109709010125256,0.0327478742519823,0.3523254415850828,0.4426872546038852,0.0103079165089854,1.0,0.597425577273263,0.3571943487275287,0.1686063538068814,0.9498034708839864,0.0,0.4594690119754204,0.0161850541477344,0.1439153745247801,0.8539740576492854,0.01366484520812,0.0252345377744687,0.0832281087273516,0.0349164124699611,0.0052359735152472,0.0347782975532563,0.4882159142924691,0.1610320513778127,C/N=C(\O)Oc1ccc(C)c(N(C)C)c1,0,3.655850118,CN=C(O)Oc1ccc(C)c(N(C)C)c1
3247,0.4407130337559883,0.7133465219138931,0.00730814149132,0.2984709527824786,0.3980881064731303,0.023439002723562,0.0098142221137992,0.0197786656221725,0.3528908819994423,0.333785198892865,0.0589715070170204,1.0,0.4758212299714663,0.3583742366011416,0.1341610678718666,0.9555542331848516,0.0,0.5197365268049396,0.0066306280418814,0.0,0.8539881868288127,0.0051802694592421,0.0132763956530978,0.087375733608954,0.011975337097903,0.0060459814369954,0.0347840291186803,0.4882025751717679,0.0,CC(C)=CCCC(C)=CC1OCCO1,3,1.4178369119999998,CC(C)=CCCC(C)=CC1OCCO1
10211,0.9981413994883332,0.9769329464915516,0.0147667214315406,0.2337798929182372,0.5015475752982123,0.1874315713638143,0.0069030032011779,0.0534244735793074,0.34713574252066,0.5796643801163245,0.0616402414491984,1.0,0.5636621810776155,0.3610924529319347,0.3211034834877003,0.9687430285780706,0.0473272541141764,0.5969032077543426,0.013397747885275,0.0,0.9980985208081226,0.0,0.0956837547727692,,,0.0,0.0609734255770067,0.413049070953386,0.0,O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,1,2.983599018,O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
8480,0.5732581761633397,0.7464249526473092,0.0311249232961855,0.2289919891623636,0.4655492085002833,0.0471633897729119,0.2091795482546664,0.0122564220680477,0.3472662487584053,0.4686904665767749,9.134120781371808e-05,1.0,0.6843409044114449,0.3572534259793648,0.2961394555123419,0.9496713921800036,0.011973108738249,0.4482155132967034,0.0282394353549684,0.0195670613903706,0.856946712382698,0.0200093536607532,0.0364456181877678,0.1734791370429471,0.0803187759551967,0.0122172715355769,0.5908965432325725,0.4878630737212052,0.0532013155459617,NC(=O)Oc1ccc(Br)cc1C(=O)Oc1ccccc1,2,2.128581479,NC(=O)Oc1ccc(Br)cc1C(=O)Oc1ccccc1
1269,0.5798438726393014,0.7403891461569895,0.0209426156495575,0.3332405331079163,0.4005397956715734,0.0126340903972739,0.0107058690854426,0.0184566802541632,0.3418297924716487,0.384126731293256,0.0205244918101572,1.0,0.613523275471339,0.3574118611214943,0.1765174531992334,0.95089450800677,0.0,0.4729782882160617,0.0190010955263016,0.1086832546219147,0.8585717651483277,0.01366484520812,0.0249822180975538,0.0914712475557804,0.0239506741958061,0.0052359735152472,0.0349003736683849,0.4858977873079632,0.1795308598815672,CCN(CC)c1ccc(N=O)c(O)c1,1,2.7900147,CCN(CC)c1ccc(N=O)c(O)c1
6871,0.4414192842296685,0.7410472448630901,0.0104119242265286,0.2873796080737998,0.4670790239896143,0.0235816948864559,0.0113980297143604,0.0120791795253524,0.3491605434618463,0.3508935331982212,0.0477382879369879,1.0,0.4850929061857836,0.3570314837836739,0.2173022086130476,0.9489440243060246,0.0,0.3820078843599506,0.0094466694204486,0.0805178186001643,0.8556576231602953,0.0421335434723843,0.0126633599930502,0.2353621588245425,0.0702439023304122,0.0317581907215646,0.0348067947386549,0.488010371628973,0.0,CC1Cc2cc(C(=O)CCc3ccccc3)ccc2O1,2,2.092997935,CC1Cc2cc(C(=O)CCc3ccccc3)ccc2O1
8727,0.4425975004636353,0.708419528835533,0.0208238484530572,0.3143405613887952,0.3665534693680611,0.0471633897729119,0.0058448591343374,0.0254887345313112,0.3488664595464479,0.4035972061097753,0.0394734512273189,1.0,0.5531765686800466,0.3619531147677915,0.1431190509625305,0.9726423210821372,0.0,0.4090598349525375,0.0188933388408972,0.0,0.8568302837640139,0.0,0.0242784668276662,0.0488333568813725,0.0048356959214902,0.0,0.0348576912806643,0.4878635238342007,0.0,CCOC(=O)CCC(=O)OCC,3,1.310089147,CCOC(=O)CCC(=O)OCC
8165,0.6024032210735475,0.7083439498586516,0.0245531384231675,0.2992615610938535,0.2987411711330998,0.0244962839219488,0.0085640525654842,0.0174918593126417,0.349143732042712,0.3956986515540887,0.0092811500413886,1.0,0.7475267506214778,0.359359729324116,0.2460275617112469,0.9603212886838092,0.0120451064714214,0.5473462180950714,0.022276898762594,0.0265811120099755,0.8556535253812181,0.0146520146520146,0.0246887240247431,0.0365114503477506,0.0048356959214902,0.0041887788121977,0.0348063854176757,0.4880121527811253,0.3076544512811529,O=C1C=CC(O)N=N1,2,1.4584945130000002,O=C1C=CC(O)N=N1
4277,0.5753517083109452,0.7399379373256616,0.022213424652111,0.3137434871633147,0.3990754880478913,0.0126340903972739,0.0114147941005471,0.0179279102692446,0.3473204813241591,0.3812328545595354,0.029998971518738,1.0,0.560532234190794,0.3568347759596224,0.1645405587745056,0.9480333778444496,0.0059770329401089,0.5747856828833566,0.0201540920601282,0.0286317194552897,0.7122443198356212,0.0161929921688284,0.0177153678826865,0.1161222315675354,0.0290743092878209,0.0052359735152472,0.03473554554497,0.4883116929071988,0.1625704834751882,Cc1ccc(C)c(CCNC(=N)O)c1,2,1.92216562,Cc1ccc(C)c(CCNC(=N)O)c1
10002,0.4416347553156521,0.7303980792222619,0.0171697777073972,0.2987903688085747,0.4561238342238448,0.0354438884111308,0.0660654578575759,0.0106615570069781,0.346850576219215,0.3801110678597144,9.134120781371808e-05,1.0,0.639716241776983,0.3572470795065138,0.3336859039371141,0.9499365632827932,0.0104071145654529,0.4115379446499848,0.0155780248199565,0.048677497658882,0.8558489579503441,0.0188198835219952,0.0295782703257129,0.2024057495454564,0.052802866213657,0.012091962873991,0.204010577959316,0.4879715164067801,0.0,O=C(Cl)c1ccc(Oc2ccc(C(=O)Cl)cc2)cc1,3,1.530480861,O=C(Cl)c1ccc(Oc2ccc(C(=O)Cl)cc2)cc1
2192,0.5798357262007359,0.936116938952429,0.0207803004810071,0.0576628338845803,0.3531088124116853,0.0112639860736859,0.1357078211400043,0.0229118257992404,0.3418185409740563,0.3815468994715028,0.039656327758634,1.0,0.6288368500592468,0.3600998276246084,0.1351075711137025,0.8484677001116879,0.0110929921398446,0.2606591124729637,0.0188538280562489,0.0,0.9948837573837216,0.0,0.0240792151889452,0.0129087470659252,,0.0,0.1745091603944075,0.4858978196798736,0.1058461085710261,C[S+]([O-])CC(N=O)C(C)(C)C,2,1.947385706,C[S+]([O-])CC(N=O)C(C)(C)C
5647,0.1419665732935773,0.7474621691258428,0.0,0.2855290672849135,0.4149883660710556,0.0,0.0116101930962524,6.257541731269304e-05,0.3545282245204469,0.2981163735218616,0.0292568759261472,1.0,0.3893901712940543,0.35683145912284,0.201767165340823,0.9480166129978717,0.0,0.5822964861766948,0.0,0.0258894014028364,0.593467020487257,0.0167359490870049,0.0,0.1683936287684535,0.0575264994862477,0.0130272794573251,0.00287151459662,0.7851491487859708,0.0,Cc1ccccc1C(C)c1ccccc1,2,2.049866764,Cc1ccccc1C(C)c1ccccc1
1858,0.4423315304852067,0.7073245047381825,0.0171697777073972,0.3096758309334231,0.3321336218235425,0.0354438884111308,0.0063608857604191,0.0186218507747396,0.3468280602225572,0.3914720219370228,0.0394734512273189,1.0,0.5434581485270018,0.361489314917932,0.1430094019005838,0.9704395661906114,0.0,0.4099388075216851,0.0155780248199565,0.0583792032532485,0.8565743761515121,0.0,0.0176459909918823,0.0338304877830428,0.0029014175528941,0.0,0.0348438450029371,0.4879130867747194,0.0,CC(=O)CCCOC(C)=O,3,1.374971319,CC(=O)CCCOC(C)=O
1319,0.5752715171453693,0.7069455370200161,0.029830360854332,0.3874251491865467,0.204328640270571,0.0247454898138484,0.0004198251477981,0.0114232730375031,0.3472448454013672,0.4141589857763519,9.134120781371808e-05,1.0,0.7156880484790688,0.3667272895031408,0.138497896658465,0.9958853523382656,0.0059863973747327,0.592947094416771,0.0270648874840609,0.0,0.8556441111369018,0.0,0.0224975086218961,,,0.0,0.034808377865393,0.4876900402283233,0.4315306703880519,NC(=O)NO,3,1.120705287,NC(=O)NO
4459,0.5769770013052489,0.7562743091840406,0.0107009244046794,0.2829045459107829,0.5108756408895517,0.0,0.0125731318644123,0.0248638098914518,0.3253585807278178,0.3361750520436426,0.0591645062370716,1.0,0.4590327362956648,0.3558518492475332,0.1794195330128242,0.9432285871660914,0.0,0.5030712345444242,0.0097088773549325,0.0858951583658691,0.7230494935181183,0.0213227993373366,0.0131341065957724,0.2849536136118781,0.0562045868172502,0.0112819549522427,0.0177829660732512,0.5348755736617523,0.0950866032830519,CC(C)=CCN(CC=C(C)C)CCC(C#N)c1cccc2ccccc12,1,2.937665808,CC(C)=CCN(CC=C(C)C)CCC(C#N)c1cccc2ccccc12
1448,0.4401116780400229,0.5107389229113842,0.00730814149132,0.3109094881988695,0.3315946112636264,0.023439002723562,0.0074289036441453,0.020098969839341,0.3417793031963098,0.3278512387316674,0.0292568759261472,1.0,0.4827784193909291,0.3604081595423102,0.1098317937321032,0.9653837506162584,0.0,0.3763983095269775,0.0066306280418814,0.0289035036829259,0.853476186712424,0.0,0.0129483961049718,,,0.0,0.0347627204914048,0.4881890327514483,0.0,C=COCCOCCCC,2,1.667645729,C=COCCOCCCC
5561,0.5771413676910024,0.5137273573911539,0.0261446188562718,0.3068139628416989,0.3929200193696393,0.023439002723562,0.0058195364984454,0.0267777679800171,0.3250770442036381,0.3140788312671262,0.0379892600421372,1.0,0.5973503266020802,0.3620540999725434,0.1552726803714579,0.9734832036998554,0.0,0.4936826185486436,0.0237208383470124,0.0578070073658518,0.8533971896285398,0.0,0.0245089195209886,,,0.0,0.0347621894383722,0.4881905796581949,0.1525190833603087,N#CCCOCCCCOCCC#N,2,1.690749674,N#CCCOCCCCOCCC#N
13042,0.4430501119636598,0.9585468623562688,0.0559631029909538,0.0312682648430629,0.5415290180277565,0.095692850426666,0.1357457350965304,0.0504837694133221,0.3487831977086195,0.5317472136849457,0.1041176187821522,0.779098797897358,0.5874385719824754,0.3579691368804428,0.1739308740350199,0.869607529129342,0.0370560308937633,0.5261011617277012,0.0542985937752554,0.0517788028056728,0.855887112133415,0.0981666160878591,0.0537614395154438,0.2607143780484655,0.0996119842591202,0.0762360671098473,0.1650846349461906,0.4879546686193796,0.0,CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CC[C@]2(O)C(=O)COP(=O)(O)O,3,1.860529457,CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COP(=O)(O)O
12811,0.5742583974677398,0.7280619901981665,0.0115837605653318,0.3544588285926155,0.339655642293069,0.0,0.0106920870412587,0.0143113477691795,0.35295521192394,0.3164008795027659,9.134120781371808e-05,1.0,0.5152304521268286,0.3574222582859597,0.1594728838508107,0.9510016912975092,0.0,0.4637383722219354,0.0105098687164382,0.111425572674368,0.7127337498765636,0.0115556796277628,0.0125041496930331,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.0175217393749271,0.5355302943495305,0.2353673995803948,CN(C)c1ccc(N)cc1,0,3.452929493,CN(C)c1ccc(N)cc1
11653,0.444037596797864,0.9398499424982558,0.0251786456580692,0.0333529673741485,0.4742109264352664,0.0424399056824544,0.135861339662526,0.0198531053407251,0.3457649570073032,0.5122869180102109,0.1524251121376986,1.0,0.5116851947661017,0.3609097998516631,0.1114176823010037,0.8474999513561842,0.010321898159035,0.5831793922721833,0.0258544207180186,0.0,0.855453129081608,0.0,0.0301556142909178,,,0.0,0.1745527694376202,0.4879402735193228,0.0,CCCCCCCCCCCCCCCCCOS(=O)(=O)O,2,2.251492421,CCCCCCCCCCCCCCCCCOS(=O)(=O)O
7781,0.4400862075189575,0.7124545578296506,0.011662938696332,0.3314806891757547,0.3397515581940608,0.0243535917590549,0.0109062268356623,0.0124118755421647,0.3524452902389653,0.335152505188721,0.0098403691026644,1.0,0.5303441805156587,0.3572635818391061,0.1854275736169537,0.9500897973516732,0.0,0.3750943310815713,0.0105817065067078,0.0,0.8535870542039058,0.0103605389184842,0.0120161729435073,0.0851659693582735,0.0048356959214902,0.0060459814369954,0.0347606700697631,0.4881987856510834,0.0,COc1ccc(CO)cc1,2,2.015,COc1ccc(CO)cc1
11977,0.4422715220173649,0.7079024089065901,0.0104119242265286,0.3000577702004565,0.4898979695489008,0.0235816948864559,0.0105885384588181,0.0127756549743119,0.349122106999584,0.4133779134488335,0.0963203294788042,1.0,0.4480119519590591,0.3577377094079897,0.1423704125395832,0.9524431379981512,0.0,0.4136091237060972,0.0094466694204486,0.0265811120099755,0.8565206975022019,0.0,0.0121549821819976,0.0348242140038677,,0.0,0.0348393296445369,0.4879541944239683,0.0,CCCCCCCCCC=CC=CC=CC=CC=CC(=O)OCC,3,1.519143805,CCCCCCCCCC=CC=CC=CC=CC=CC(=O)OCC
5821,0.4404132724191463,0.9356416367024694,0.0109622122369801,0.0270384501900432,0.3842461282242707,0.0328512176329117,0.6409655411358952,0.0289992416275061,0.3524258177424201,0.5146788684108455,0.0593507101395754,1.0,0.5359050176792929,0.3625078805980389,0.1226652001859557,0.4909027501387905,0.00873915549145,0.4864303024503671,0.0099459420628221,0.1131519618702685,0.8539495474969157,0.0,0.0271257828921013,,,0.0,0.1399243075566542,0.4882797866118583,0.0,CCC[Si](OCC)(OCC)OCC,3,1.60620041,CCC[Si](OCC)(OCC)OCC
3715,0.4422523714169124,0.70704055985443,0.0147667214315406,0.2842374036951004,0.2919750110318114,0.0244962839219488,0.0070777984846612,0.0112589689847476,0.347306561857911,0.3932474073936724,0.0394734512273189,1.0,0.5048191033865701,0.3608567788304264,0.1143505040082547,0.9676569024789964,0.0059250464290919,0.5803274360900754,0.013397747885275,0.0280895348853616,0.8556535870512649,0.0,0.0111903095308584,0.0365114503477506,0.0048356959214902,0.0,0.0348385312546251,0.4879530720843668,0.0,CC(C)CCC(=O)O,2,1.7533027419999998,CC(C)CCC(=O)O
1379,0.5740460069814903,0.9375148693647376,0.0301154021259328,0.267132300841313,0.4979081388538545,0.0597974801701858,0.0100899935982272,0.0600973199649822,0.348879697049427,0.4324530886107386,0.0656604808865529,1.0,0.5833256952925324,0.358164045321071,0.1861939186325154,0.9544646535101036,0.0174096151988763,0.4176962481619193,0.0273235035290314,0.1097339523233914,0.856858988456928,0.0522299782642301,0.0383767113553355,0.1979198758692385,0.1040940492167672,0.0490521307512847,0.0348608617932497,0.4878635053671795,0.0586092222640583,C=C1CC(=CC)C(=O)OC2CCN3CC=C(COC(=O)C1(C)O)C23,1,3.636454028,C=C1CC(=CC)C(=O)OC2CCN3CC=C(COC(=O)C1(C)O)C23
6133,0.4394263263492113,0.9361168654449096,0.008008867950672,0.2553987505482786,0.3570856179477237,0.0126340903972739,0.0097323016775898,0.0108867060429725,0.3532145401247353,0.2579729184413886,0.0674293429467406,1.0,0.4381044047802315,0.3583912754218896,0.1178610781917557,0.9556418975894856,0.0055595223406923,0.6084668178709918,0.0072663924857671,0.0,0.7121616603936267,0.0109890109890109,0.0056049328279393,0.0730229006955013,0.0048356959214902,0.0128254634190825,0.0347353727880317,0.4883122683533523,0.0,CC1=CCC(C(C)(C)O)CC1,3,1.474743076,CC1=CCC(C(C)(C)O)CC1
8806,0.4394241441203976,0.9403596834394488,0.008008867950672,0.2393188561140024,0.4322782345998373,0.0126340903972739,0.0102766242481613,0.0113950958760366,0.3491207513363716,0.2792089811951867,0.0776459182479123,1.0,0.4309371199256104,0.358434380293268,0.1352032304151124,0.9558562423439166,0.0,0.6197478710832571,0.0072663924857671,0.0,0.7113035931647319,0.1249938280249103,0.0059027909009162,0.1194173077088863,0.0642277731891233,0.1168306665184669,0.0347353478079432,0.4883122312902139,0.0,C=C1CCC23CC1C(C)(C)C2C(O)CC3C,3,1.468063617,C=C1CCC23CC1C(C)(C)C2C(O)CC3C
9923,0.5740621973976763,0.937861596942758,0.0221065341752607,0.0157232380281637,0.4742933984338787,0.0461088476255224,0.1437062692590922,0.0362571338491718,0.3489242325067523,0.3989245642299952,0.0205244918101572,0.8849054608078848,0.7440207891652302,0.3570662153158416,0.2396066772781191,0.8235013551346076,0.0056513233957859,0.5305051753176033,0.0441946085738402,0.0,0.8558961350073994,0.0549442366136861,0.0521988257052837,0.1150313331650224,0.0615483608011545,0.022339848892235,0.174916157532631,0.4879716171930649,0.0660550702267726,CCOP(=S)(OCC)SCN1C(=O)c2ccccc2C1=O,0,3.904831244,CCOP(=S)(OCC)SCN1C(=O)c2ccccc2C1=O
5259,0.5740547404982406,0.7454542236575634,0.0080405392030721,0.283121511014053,0.4544263310622328,0.0118621935246749,0.0660857474694184,0.0232025135009708,0.3491142555895415,0.3695278817179105,0.0777371231242726,1.0,0.5848660262577565,0.357260848249591,0.1870408018493533,0.949836523895166,0.0,0.5018642182918056,0.0072951276018749,0.07720192077497,0.8556559357031116,0.0154168328399009,0.0247790390322854,0.1435980287168507,0.0781767594009057,0.0052359735152472,0.2040106052155814,0.4880207926113726,0.0712644048578507,CCC(C)N(C(=O)c1ccc(Cl)c(Cl)c1)C(C)CC,2,2.319,CCC(C)N(C(=O)c1ccc(Cl)c(Cl)c1)C(C)CC
10862,0.5742882068230004,0.7542498662352618,0.0062194421900671,0.1188466837710068,0.4955286884451999,0.011719501361781,0.135645798041408,0.0386669942080614,0.3526831030971078,0.3536315805581759,0.0424029829813264,1.0,0.5742647909357326,0.357413842340689,0.2085154818283636,0.849250516765688,0.0,0.3752218988795435,0.0147303388947755,0.0978964074644889,0.8535880487481949,0.0464599470849995,0.0280589333630774,0.2677611455304515,0.0880956398061558,0.0327824671368452,0.1745017006969088,0.4882211223901792,0.1207325455005201,COc1ccc2c(c1)Sc1ccccc1N2C1CCCN(C)C1,2,2.638775364,COc1ccc2c(c1)Sc1ccccc1N2C1CCCN(C)C1
12007,0.4423140146217681,0.7319611978045992,0.0215245749124091,0.3137472447301641,0.4562385210507752,0.0363584774466237,0.0117924769367987,0.0171051647851753,0.3472798850837813,0.3965126213374966,0.0190403006249754,1.0,0.5243848211777805,0.3566278322116413,0.2418014416728599,0.9470105052055608,0.0059250464290919,0.5277132318324715,0.0195291032847829,0.0524282837148027,0.8558246435365489,0.0136396140627531,0.017122985474613,0.2208991559514729,0.0437343007299866,0.0130272794573251,0.0348430986306949,0.4879126548819433,0.0,O=C(O)CCC(=O)c1ccc(-c2ccccc2)cc1,1,3.104290747,O=C(O)CCC(=O)c1ccc(-c2ccccc2)cc1
11771,0.5887079119660672,0.7043486985720239,0.0129337476988855,0.4406279905873537,0.2677615743295912,0.0118621935246749,0.0040145915107746,0.0250125125402834,0.3418096992064108,0.406833219773367,0.0103079165089854,1.0,0.6391669325069643,0.3634600156614624,0.1395422652591476,0.9810548524778488,0.0,0.5307617529102959,0.0117347030405344,0.0580192208525609,0.854616343444666,0.0,0.0185966014323345,,,0.0,0.034805033736376,0.4880208633266294,0.3490313953196462,CC=NN(C)C=O,1,2.4953752,CC=NN(C)C=O
12891,0.6024025681552689,0.936604514652687,0.0213068350521585,0.2689360817955828,0.4367441066944468,0.0118621935246749,0.0112461209388814,0.0116332717125703,0.349127821864921,0.387591466772523,0.0389142321660431,1.0,0.5910517285854273,0.3569683809782814,0.2046332608242718,0.9487243351111848,0.005497857406268,0.5264757641494106,0.0193315493615416,0.0520042299792727,0.8556472461654763,0.0333682540242472,0.0257325585675837,0.0855568423287235,0.0456588129002588,0.0161187401018391,0.0348051456082676,0.4880207347081059,0.2199420075415915,Cc1cccc(NC(=O)C2(C)C=CN=N2)c1C,2,2.05934186,Cc1cccc(NC(=O)C2(C)C=CN=N2)c1C
4767,0.5959648200164052,0.9572692417179004,0.032368019952889,0.2447775048281952,0.4971305112857681,0.0363222990127356,0.0109333718800969,0.0459601139558327,0.352424693064878,0.3574594185082975,0.0486632600608939,1.0,0.61535241137039,0.3572525664849758,0.1761909179299944,0.9500657573326682,0.0109343638668953,0.3835308201102907,0.0293672886622007,0.0,0.8543389857313012,0.0148467838686365,0.0457646779277651,0.0853317193120305,0.0048356959214902,0.0106345587246763,0.0347855444683222,0.4877089588559453,0.2112855052980544,CON=Cc1ccc(OCC(O)(Cn2cncn2)C(C)(C)C)cc1,2,2.557406611,CON=Cc1ccc(OCC(O)(Cn2cncn2)C(C)(C)C)cc1
5298,0.5815751848226103,0.7402095789425004,0.0379025713098042,0.2682307124943926,0.4636089075843285,0.0593441834973329,0.0109521709377382,0.0298944443882268,0.3468282123217569,0.4924842331238834,0.0384466847597221,1.0,0.6380337107091026,0.3572445168590873,0.2095955631399316,0.950030996176627,0.035350549586779,0.4189028456949638,0.0343887502020437,0.0821176266274386,0.9952013962693276,0.0051802694592421,0.0424920032835327,0.1196211858220908,0.0562755487149115,0.0069812980203296,0.0349652644462013,0.4852841613723974,0.0632305481713109,CC(=O)OCC(C(OC(C)=O)c1ccccc1)[N+](=O)[O-],2,1.939,CC(=O)OCC(C(OC(C)=O)c1ccccc1)[N+](=O)[O-]
8923,0.5815732778284828,0.7260765663362297,0.0170787228567469,0.2900199996603645,0.2406707098182033,0.012180793724421,0.0055272364876711,0.0111470834149044,0.3472496820034602,0.3937436551173182,0.0294397524574623,1.0,0.6504507444933588,0.3622054281582327,0.1249685719867877,0.9744409188591788,0.0059970441622643,0.5102809027797388,0.0154954113611465,0.0821176266274386,0.9952002219069782,0.0,0.0174831018549316,,,0.0,0.0349585647023897,0.4852885316472091,0.2018520936891137,CC(C)[N+](=O)[O-],2,2.092515961,CC(C)[N+](=O)[O-]
7200,0.5769772351168714,0.749603556101038,0.0247669193768681,0.2764323471365048,0.4876980448784064,0.0353011962482369,0.0112458956880074,0.0309608931055817,0.325252028580004,0.4552993778949881,0.0469045206894423,1.0,0.5998845834671794,0.3570032990418637,0.2161192058893563,0.9488112881964058,0.0,0.4198346568416182,0.0224708607963218,0.1657634960569036,0.8556780481087604,0.0552447987712179,0.0328268167909426,0.2781798302811567,0.1111554186966861,0.0270756017506187,0.034811890637821,0.4879971278702824,0.1135476760502207,N#CCCC1CN2CCc3cc4c(cc3C2CC1=O)OCO4,2,2.326111742,N#CCCC1CN2CCc3cc4c(cc3C2CC1=O)OCO4
2654,0.5884675121717178,0.7607433591393253,0.0245452206100674,0.1140345126452913,0.4464851424211761,0.0118621935246749,0.1358732691722258,0.0476211416051332,0.3491099813157748,0.3731380311028134,0.0103079165089854,1.0,0.6872380645678412,0.3603248177368525,0.2068886118907946,0.8451022912791605,0.0,0.4819419931018435,0.0324132109696305,0.0506461530404891,0.8556428568496319,0.0515156223670776,0.0466200775749855,0.0685876187850858,0.0311069871115477,0.0372091607482193,0.1745125513798109,0.4880205999272794,0.3561429088098498,Cc1nc2sccn2c1/C=N/NC(=O)CN(C)C,2,2.248,Cc1nc2sccn2c1C=NNC(=O)CN(C)C
13052,0.573787280851126,0.7497744132480256,0.0365565430828005,0.3275887468497365,0.4769395940995454,0.0474487740986997,0.0118684392854007,0.0239484938913783,0.3488451973626367,0.4062122280753787,0.0103079165089854,1.0,0.6506123408430907,0.3565230419550884,0.2882370464629806,0.9464909768849342,0.0234535259786705,0.5580410691607205,0.033167507767461,0.053162224019951,0.8561806970801866,0.062523715075222,0.03662256713252,0.212142206842324,0.1707148853991941,0.0259153972072006,0.034834465832824,0.4879701399331536,0.1180973008888795,Cc1ccc(C2=CC(=O)NC2=O)cc1C1=CC(=O)NC1=O,2,2.070430402,Cc1ccc(C2=CC(=O)NC2=O)cc1C1=CC(=O)NC1=O
7571,0.4434598330570525,0.5285533449079302,0.0810902828638729,0.2981231821216921,0.6976787743418938,0.2470241176328946,0.0076313528864878,0.2790554113361456,0.3524254231372972,0.3434520449317652,0.1429506324291177,1.0,0.5118694856038166,0.3609208555386727,0.1138174848913879,0.968016890396972,0.0,0.4938329540033453,0.0735726729045814,0.0289035036829259,0.8562785143896341,0.0,0.1384383300087615,,,0.0,0.0349472059717705,0.4881876066759536,0.0,CCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,2,2.652635774,CCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
3512,0.5735221587127233,0.9412349448863075,0.0250361250222688,0.0315757463333811,0.3778089008296286,0.0326887160952503,0.135912656888286,0.0145434800792156,0.3468665587810227,0.4390296320381821,0.0073150520623366,1.0,0.767236139403352,0.357263205862433,0.3073481438769649,0.8464001776318825,0.015812355888072,0.5550520417890479,0.0257251126955334,0.0,0.8557260212711452,0.0601881794762062,0.0314005350664678,0.0716843065406138,0.0345428495674741,0.0456893639154791,0.174549954255825,0.4879333732508931,0.1032843657585127,O=C1NS(=O)(=O)c2ccccc21,3,1.262853594,O=C1NS(=O)(=O)c2ccccc21
2328,0.5741885590802942,0.9380052255167908,0.0586947485104614,0.1140209247975009,0.5276997576847089,0.0835218672195356,0.1358804945485542,0.0652158685935097,0.346839320775981,0.4647843219858959,0.0259431500092148,1.0,0.7554662031621687,0.358755555661969,0.2492273681332731,0.8450310570249365,0.034716438681156,0.4339218280548401,0.0724843303819974,0.1019882870064706,0.8567922309217857,0.1281567365270677,0.0752237628450717,0.1345887053652235,0.1089486740464655,0.1073276608815275,0.1745175811335828,0.4878631355877769,0.1337686696995901,CO[C@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]21,3,1.630895481,COC1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CSC21
12702,0.5771402705860347,0.772702563413715,0.0287733328054791,0.2854893133973851,0.4586529998802238,0.0,0.0082564224111536,0.0193726594955367,0.3417529603160003,0.4720034255460181,0.0500557795911208,1.0,0.6275514677538658,0.3596845237953168,0.1822984449645293,0.9620247762771944,0.0,0.4808981282462232,0.0261058529839621,0.0572634389105794,0.8559153690442524,0.0422862466679017,0.0400858910690237,0.071859921159337,0.0864221695984312,0.014566860494877,0.0348155750024055,0.487970758543249,0.2792991731304035,C=CCn1c(=O)c2[nH]c(C)nc2n(CC(C)C)c1=O,0,4.188370893,C=CCn1c(=O)c2[nH]c(C)nc2n(CC(C)C)c1=O
13143,0.4413985534208744,0.7070266854018596,0.0067578534808685,0.3751830410977406,0.238286411496581,0.0118621935246749,0.0088458592198189,0.0059087712177403,0.3473468038228253,0.3096981687342262,0.0205244918101572,1.0,0.4924846045054522,0.359125197148869,0.1426021339562097,0.9591182357221492,0.0,0.5255178468111843,0.0061313553995079,0.0,0.8556380090350403,0.0,0.0055613723276655,0.0182557251738753,,0.0,0.0348050375947249,0.4880212247245076,0.0,C/C=C/C(C)=O,2,1.42,CC=CC(C)=O
9470,0.5740541534140855,0.9378608724990212,0.0153486806943922,0.015722932268109,0.4711169077991316,0.0342466541008474,0.1437062932196988,0.0428839732652413,0.3491008202406947,0.3783316167611996,0.0870287263015384,0.8913842369375222,0.6398509896361516,0.3613252896115895,0.1517884436892464,0.8235004058453287,0.0056513233957859,0.4979582504483273,0.0380632531743323,0.0550633054280542,0.8556768183733423,0.0115556796277628,0.046404430589369,0.0657873677102619,0.0072535438822354,0.0140495912501776,0.1749161571972624,0.488002189495792,0.0651934725284436,CCCOP(=S)(OCCC)SCC(=O)N1CCCCC1C,1,3.037832122,CCCOP(=S)(OCCC)SCC(=O)N1CCCCC1C
9876,0.5765214920718551,0.7444788673371511,0.0216156297630594,0.2869651533857622,0.4679758180885648,0.0244962839219488,0.0112954959114606,0.020745794656754,0.347328701354554,0.403975169499386,0.0190403006249754,1.0,0.5922119302685604,0.3569836565317973,0.2457114126704733,0.9487796567098756,0.0117990747112911,0.4632583291640443,0.0196117167435929,0.0785581194665064,0.8556565248654059,0.045322952318574,0.0256272471695962,0.2027548485191304,0.0692066715822917,0.0218504334640679,0.0348386017960516,0.4879527577901157,0.1353813484891372,CC(C(=O)O)c1ccc(-c2cn3ccccc3n2)cc1,1,2.959988315,CC(C(=O)O)c1ccc(-c2cn3ccccc3n2)cc1
10158,0.4396124013060565,0.4913623220961189,0.016017735901344,0.3226990191952303,0.1572283478293697,0.0252681807945478,0.0035915755282747,0.0237443960008886,0.352017521867157,0.2858618161302689,9.134120781371808e-05,1.0,0.5342357653820416,0.3640237717107105,0.0865468687991111,0.9828804310025432,0.0,0.6972291882911261,0.0145327849715342,0.0,0.7111848297578648,0.0,0.0110001057902603,,,0.0,0.0347451231315975,0.488259031147754,0.0,OCCO,2,1.1207698940000002,OCCO
7961,0.5736155368527276,0.9361394642925748,0.0182782715414002,0.2415246475160717,0.3352414470587185,0.0237243870493498,0.0665451105855776,0.0158393524962132,0.3472434090613193,0.418234077177109,0.0159041325192452,1.0,0.8502899748770143,0.3635012744127069,0.3279457553320559,0.9800861088535724,0.0154911795199101,0.5514954266156881,0.0165837538837305,0.0302896683678868,0.8558255414764608,0.0,0.0342865546627569,,0.0072535438822354,0.0,0.2040281770224175,0.487971608198932,0.1194006325784842,CC(=O)NC(=O)C(Cl)(Cl)Cl,2,1.819,CC(=O)NC(=O)C(Cl)(Cl)Cl
9129,0.576966668720283,0.9376397311590928,0.0302420871355331,0.0283387143068337,0.430225466303662,0.0460683388220659,0.1358596489801458,0.0319124184473535,0.3253563676253175,0.3965422721698798,0.0579548632381597,0.8776399883027961,0.6346295453532492,0.3617794430220667,0.152909534862269,0.86644852157013,0.0192979475698651,0.4285089026258563,0.0309620876061852,0.1144930558333443,0.8565868954843051,0.0,0.0374023527778074,0.0413586933954014,0.0072535438822354,0.0,0.1650807085969493,0.487916665231474,0.0634659138332781,CCCCOP(C)(=O)CCC(C#N)OC(C)=O,1,2.993823724,CCCCOP(C)(=O)CCC(C#N)OC(C)=O
8205,0.5815723652838767,0.7069564899053765,0.0170787228567469,0.3162024486716475,0.238286411496581,0.012180793724421,0.0052655194770334,0.0116554732479684,0.3473440797742157,0.4414027885009561,0.0197823962175663,1.0,0.6504507444933588,0.3624768506777459,0.1249685719867877,0.9756943248970664,0.0,0.5100329334906115,0.0154954113611465,0.0496278247770265,0.99520006174333,0.0,0.0176208337843499,,,0.0,0.0349585622314863,0.4852885429501956,0.2038574364091508,CCC[N+](=O)[O-],1,2.267703381,CCC[N+](=O)[O-]
12032,0.3473782611972669,0.9365193558583954,0.0,0.2411975514454028,0.4002587732596415,0.0,0.0666637699922854,6.257541731269304e-05,0.3524264102428378,0.347235231804047,0.0112837732283332,1.0,0.5964067070658907,0.3570998565972255,0.440192012593592,0.9492225719891748,0.0075288330611496,0.6144229131681997,0.0,0.048677497658882,0.5884471041109378,0.0073260073260073,0.0336695247498317,0.0659836393778577,0.0072535438822354,0.0060459814369954,0.2040545393103335,0.7855468581985756,0.0,ClC(Cl)(Cl)c1cccc(C(Cl)(Cl)Cl)c1,2,2.029342132,ClC(Cl)(Cl)c1cccc(C(Cl)(Cl)Cl)c1
10075,0.5815896248784374,0.7458793594612807,0.0324828282428393,0.2974593357479722,0.3574748821040364,0.012180793724421,0.0660258133380558,0.0100777062328915,0.347341448195779,0.4642571153017366,9.134120781371808e-05,1.0,0.8375277028597283,0.3586396038232991,0.3007198454903829,0.9570839674617514,0.0048868076169572,0.525587844356115,0.0294714534580916,0.0265388823119662,0.9952008236274128,0.0154168328399009,0.0362271579424775,0.0456037057445697,0.0239506741958061,0.0040557676451471,0.2040017828755568,0.4852883775526084,0.326150801695718,Nc1ccc([N+](=O)[O-])c(Cl)n1,2,1.988295796,Nc1ccc([N+](=O)[O-])c(Cl)n1
7262,0.9965232990059596,0.9361517530133964,0.0135157069617371,0.2754164538462804,0.4769729198709669,0.0563114445377229,0.0116636616956127,0.011754967018168,0.3489242325067528,0.4642512788307714,0.017937389962721,1.0,0.6224857513684565,0.3570461237061084,0.3023929478530039,0.9490562070964867,0.0175267350067963,0.5317661851510338,0.0122627107990158,0.048677497658882,0.9966178286712644,0.0621233958364337,0.0288000838199388,0.244031252617998,0.1399420668643643,0.0315006468754609,0.060876331483299,0.4131884442431985,0.0,O=C1c2ccccc2C(=O)C1c1ccc(C(F)(F)F)cc1,1,3.166092075,O=C1c2ccccc2C(=O)C1c1ccc(C(F)(F)F)cc1
10643,0.5759437772962637,0.7273052972464737,0.0162909004532947,0.2695565068931515,0.413796896534374,0.011719501361781,0.1358647036984643,0.046724670633462,0.3491763558056278,0.3360688453574614,9.134120781371808e-05,1.0,0.6753487373419349,0.359013234941009,0.2099176876282697,0.8452673159285867,0.0,0.4864762383760636,0.0263069987967169,0.0843731242291121,0.8532397642549996,0.0115247779118753,0.0330556675978743,0.0785846117602586,0.0048356959214902,0.0146177583292923,0.1745121567191712,0.4882402733716036,0.2575753619914283,S=C(/C=C/c1c[nH]cn1)N1CCOCC1,2,2.299,S=C(C=Cc1c[nH]cn1)N1CCOCC1
5783,0.5757760761904278,0.934999849032843,0.014216433421089,0.1184681405267234,0.4748677112639694,0.0118621935246749,0.135645158236808,0.0339840668210674,0.3491023194567128,0.3991907736728667,0.0682626434156917,1.0,0.5970840839693837,0.3574512134910085,0.1788148455144346,0.8494059448419536,0.0,0.519081261718267,0.0219859557120022,0.0513125193721335,0.8556655694353925,0.0191573503850823,0.0341253761555891,0.0886640636928133,0.0345428495674741,0.0164060503477747,0.1745016989059866,0.4880203885502066,0.1914326186887527,CC(C)N1C(=O)N(c2ccccc2)CSC1=NC(C)(C)C,2,2.030243415,CC(C)N1C(=O)N(c2ccccc2)CSC1=NC(C)(C)C
8036,0.4394279236979332,0.9361796565086392,0.008008867950672,0.265468818230957,0.3733093791564678,0.0126340903972739,0.0113238028993668,0.0052246875684245,0.3531066564474012,0.3321494809500358,0.0489479309358998,1.0,0.4530366483505027,0.3569343807496128,0.1525320036737609,0.948480712498238,0.0,0.5988255935326593,0.0072663924857671,0.0,0.7122069430223453,0.0149541498338411,0.0058484694496906,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.0347353926879026,0.4883122172800416,0.0,Cc1ccc(O)c(C(C)(C)C)c1,2,1.768342059,Cc1ccc(O)c(C(C)(C)C)c1
11819,0.5772132895106432,0.7592101304269075,0.032379896672539,0.3180891241098209,0.5081645659914875,0.0591259032604161,0.0116308401410679,0.0308461386765039,0.347309309614156,0.4171435388931422,0.0095658209163945,1.0,0.6000204747517385,0.3568577700008714,0.2422060849500526,0.948142520112745,0.0059250464290919,0.3745229163290094,0.0293780643307411,0.024338748829441,0.8573016645375302,0.0458142558662953,0.0376527400088169,0.2894695418990903,0.1270669298727406,0.0205716413094853,0.0348684102732499,0.4868966275875099,0.0518716462805425,COc1ccc(-c2noc(CC(=O)O)c2-c2ccc(OC)cc2)cc1,2,2.582720394,COc1ccc(-c2noc(CC(=O)O)c2-c2ccc(OC)cc2)cc1
1265,0.4425648208986359,0.7264635353360658,0.0295334428630812,0.2825892997249154,0.3336652877546098,0.0489925678438977,0.0069717832525618,0.0224553625521826,0.3468368019490683,0.4000142534942151,0.0292568759261472,1.0,0.5788640637965758,0.3609454186517029,0.1576239384078101,0.9679237181682386,0.0177241211403831,0.5798814132595791,0.02679549577055,0.0280895348853616,0.855831069421672,0.0,0.0223989770582312,0.0456037057445697,0.0190096627068851,0.0,0.03485629827585,0.4878636938352715,0.0,CC(CCC(=O)O)C(=O)O,2,2.2897137830000003,CC(CCC(=O)O)C(=O)O
5926,0.4399785422222941,0.5067453982125402,0.011662938696332,0.3199723390459643,0.2654883583347613,0.0243535917590549,0.0052697014596166,0.0252610819904528,0.3524258177424204,0.2849236250067926,0.0197823962175663,1.0,0.4939009570035041,0.3624938350541278,0.0904417643839736,0.975647611912196,0.0,0.4963188174221135,0.0105817065067078,0.0289035036829259,0.8532390185167494,0.0,0.0120525535572036,,,0.0,0.0347571027066488,0.4882129264823894,0.0,CCCOCCO,2,1.441371357,CCCOCCO
12147,0.5732582770306303,0.7464418143210729,0.0311249232961855,0.2980310875835468,0.4740149047112912,0.0471633897729119,0.0660274111284554,0.0122564220680477,0.3472515161278372,0.4687319992145313,0.0103079165089854,1.0,0.6712237372935337,0.3572180432111456,0.2719869662575432,0.9498357256847068,0.011973108738249,0.4481913322809202,0.0282394353549684,0.0219728006738215,0.8569470232829374,0.0261711219933694,0.0364503194607553,0.1889295046508896,0.0950664695424883,0.0112819549522427,0.2040017866944367,0.4878630737209178,0.050668069326725,Cc1cccc(OC(=O)c2cc(Cl)ccc2OC(N)=O)c1,2,2.087379581,Cc1cccc(OC(=O)c2cc(Cl)ccc2OC(N)=O)c1
11124,0.5959665372566529,0.9378649976217937,0.0231200142520635,0.0212423728582129,0.4450483842147531,0.0335766908642588,0.1429066391354065,0.0283453467400782,0.3515740013931037,0.4725296581933461,0.0498729030598057,0.8700238697864972,0.8016212049638208,0.3621989168179661,0.1922795686732506,0.8269888300937948,0.006668792743928,0.4859782163787823,0.0360266518201899,0.0780837132961716,0.8541289133804734,0.0270780175251474,0.0595055363155199,0.0140367181995457,0.0190096627068851,0.0103154003895407,0.2040017897822247,0.4882695360709741,0.2158866817339407,CCOP(=S)(OCC)Oc1nc(Cl)n(C(C)C)n1,0,3.911118852,CCOP(=S)(OCC)Oc1nc(Cl)n(C(C)C)n1
10171,0.346282158521906,0.9679513159794652,0.0,0.2259114073849374,0.4537522267647093,0.0,0.0664226093578802,0.0251687893431338,0.3539983278113136,0.3713627668878441,0.0462133096922932,1.0,0.6057949871804894,0.3588746124010761,0.4204483821467312,0.9572384449395448,0.0193145112014278,0.6643257524013061,0.0,0.0258894014028364,0.6058730605105216,0.2162140850367621,0.0468434981161876,0.0406282829902864,0.1050731897211619,0.1763949044792529,0.204064502467562,0.7881886728276135,0.0,ClC1=C(Cl)C2(Cl)C3C(Cl)C(Cl)CC3C1(Cl)C2(Cl)Cl,1,3.160766442,ClC1=C(Cl)C2(Cl)C3C(Cl)C(Cl)CC3C1(Cl)C2(Cl)Cl
7102,0.6057359249106555,0.7120958457108294,0.01454898157129,0.2981369004432793,0.3561902767146697,0.0,0.0660271924193021,0.0071869615932461,0.3525450939522671,0.3225789670268319,9.134120781371808e-05,1.0,0.6625478171066529,0.357449165229952,0.2367502015615275,0.9509312539592324,0.0,0.5546864127167253,0.0132001939620337,0.0219728006738215,0.7396779124884393,0.0125062767852494,0.0250906994634755,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.2040017826509152,0.5239155748824446,0.3294165978110433,C/N=N/Nc1ccc(Cl)cc1,1,2.712796698,CN=NNc1ccc(Cl)cc1
12966,0.4422927496483633,0.9389795444501314,0.0307844573328846,0.2375493116452559,0.5298132447798549,0.0497644647164967,0.0098389632388498,0.0339240099021955,0.3472674794093969,0.3937227039340166,0.1434997288016574,1.0,0.4758212299714663,0.3588588418262632,0.1341610678718668,0.9579167617051264,0.0059250464290919,0.580299604894569,0.0279305328568093,0.0280895348853616,0.8556550322994942,0.0880590723299978,0.0230620058755264,0.3304128646578586,0.1416426457680099,0.0814015047981021,0.0348419919659722,0.4879320320823239,0.0,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C,2,2.457207604,CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C
2738,0.5956296380017425,0.71072641717944,0.0113541439854312,0.3086039124844437,0.3199667788572504,0.0,0.0082344765915718,0.0103709377474063,0.3527100143131459,0.3118641067566741,0.038731355634728,1.0,0.511553798562162,0.3596739235122587,0.1399898518022972,0.9621743831918398,0.0,0.566721531971423,0.0103015391246565,0.0520192371545402,0.7152002235865005,0.0063445084526332,0.0132089853894734,0.0392661070671372,,0.005735721609601,0.0187706779491922,0.5276571398629554,0.276260691987005,CCCCc1ccn[nH]1,2,2.387358354,CCCCc1ccn[nH]1
397,0.4422699060385893,0.706956489905376,0.0104119242265286,0.3424787825686634,0.238286411496581,0.0235816948864559,0.0040904144085598,0.0127756549743119,0.3473440797742158,0.3913134629849759,0.0205244918101572,1.0,0.5372881108321136,0.3635537446004299,0.1227423945211071,0.9801105083546684,0.0,0.409513162557983,0.0094466694204486,0.0302896683678868,0.8565166214654684,0.0,0.0117634077264103,0.0064543735329626,,0.0,0.034839257881752,0.4879544367165253,0.0,CCOC(C)=O,3,1.195269169,CCOC(C)=O
2091,0.9965232421633374,0.9361520624682074,0.0207723826679071,0.2758472540572299,0.4386019014890374,0.032587057488373,0.0660855454465029,0.0101390340728975,0.3253570659292004,0.501141524149842,0.009205005846731,1.0,0.7931381270490568,0.3571415991966584,0.4114606422397767,0.9494890207359622,0.0119117249191058,0.5145501229472463,0.018846644277222,0.0,0.9966168933135976,0.0491675528597614,0.0480588344762567,0.070363632860542,0.1100425340609896,0.0135230294167005,0.2040106046851922,0.4131885690538781,0.2149472809057879,N#Cc1cc2[nH]c(C(F)(F)F)nc2c(Cl)c1Cl,2,1.850067378,N#Cc1cc2[nH]c(C(F)(F)F)nc2c(Cl)c1Cl
10982,0.5736618711375574,0.7284126308895249,0.0230725073734634,0.2856961078264572,0.4112370453048255,0.0126340903972739,0.0109557388235757,0.0179482904210992,0.3525715529682394,0.3166751977636585,0.047921164468303,1.0,0.5351656917788862,0.357223121759578,0.1410347646638621,0.9499686993207588,0.0060587090966886,0.6147599913715391,0.020933532084553,0.0799442388274233,0.711306778351708,0.0115556796277628,0.0182433846339114,0.1279193888634736,0.0274887336643547,0.0060459814369954,0.0347353510563937,0.4883121429330979,0.155158727731513,CCC(C)NCC(O)c1ccc(N)cc1,2,2.505786338,CCC(C)NCC(O)c1ccc(N)cc1
4472,0.4428510902179083,0.9401196540302944,0.0244779191987173,0.0212403917053859,0.4195828814244763,0.0544032134348342,0.1429070129744915,0.0402393421824361,0.3467422896436983,0.4286755848155167,0.0307410671113289,0.8743523033551671,0.6814397686664871,0.3637467136962825,0.1586806209109565,0.8269887960613523,0.0164331084819162,0.5121631134493755,0.0402686733356081,0.0251673370741379,0.8551386464981361,0.0,0.0512289197425728,,,0.0,0.1748350514208966,0.4879435676941799,0.0,CCOP(=S)(OCC)OCCS(=O)(=O)CC,1,3.50866885,CCOP(=S)(OCC)OCCS(=O)(=O)CC
11500,0.4394217567760936,0.7043870068211338,0.008008867950672,0.2783262509314335,0.3502365945512978,0.0126340903972739,0.0075361966680687,0.0119034857091006,0.3524240530704307,0.2327220359870882,0.0686389859456524,1.0,0.4149321522729426,0.3605505688509461,0.0863440821421613,0.9662014700898448,0.0,0.6964958144702926,0.0072663924857671,0.0289035036829259,0.7110139788943308,0.0,0.0056557998619832,0.059901640474699,0.0036267719411177,0.0,0.0347353059481909,0.4883122720279729,0.0,CC(C)CCCC(C)CCO,3,1.4034902619999998,CC(C)CCCC(C)CCO
6716,0.4447376874238928,0.9585692768170788,0.0924048377838041,0.235145936059747,0.6791704947516396,0.2244412678866958,0.0103657842308475,0.1427547251680993,0.3415594681910173,0.4856355201335447,0.3007956033093509,1.0,0.5584085956325501,0.3584151997988617,0.1732108248129361,0.9557143283158132,0.1021017174254999,0.4136584976612033,0.0838382931341031,0.2188075892424567,0.8580605378423364,0.1632497283493499,0.121252887753931,0.0,0.3945589506014283,0.1089322897265054,0.0349839148839669,0.4878631934491365,0.0,CC(=O)OC1CC(OC2C(C)OC(OC3C(C)OC(OC4CCC5(C)C(CCC6C5CCC5(C)C(C7=CC(=O)OC7)C(OC=O)CC65O)C4)CC3OC=O)CC2OC=O)OC(C)C1OC=O,0,4.379647737,CC(=O)OC1CC(OC2C(C)OC(OC3C(C)OC(OC4CCC5(C)C(CCC6C5CCC5(C)C(C7=CC(=O)OC7)C(OC=O)CC65O)C4)CC3OC=O)CC2OC=O)OC(C)C1OC=O
3684,0.573602170263005,0.742773826525729,0.0127714325303351,0.3301994004280298,0.4490875682499521,0.0126340903972739,0.0124143511437812,0.0052246875684245,0.3548186301512158,0.346297032030317,9.134120781371808e-05,1.0,0.5213498483355471,0.3559619077131056,0.2539710204854964,0.943777464299862,0.0,0.5665273043177629,0.0115874355704818,0.0497618667987381,0.7121848045128202,0.0355558326090001,0.0127353134670621,0.2326229020411786,0.0427692057931648,0.0173279363892382,0.0347354103806762,0.4883121232736124,0.0719968185193435,Oc1ccc(Nc2ccc3ccccc3c2)cc1,3,1.655592743,Oc1ccc(Nc2ccc3ccccc3c2)cc1
6885,0.5739598797413572,0.9422859051950296,0.0147983926839406,0.0312208812738336,0.4005889119309979,0.0208265225705754,0.1359127144914688,0.0261560715871186,0.3468909009917249,0.4099928591474857,0.0277482026646801,1.0,0.6323449993771432,0.357473367924069,0.1799533282608634,0.8463990450149222,0.0099489743934044,0.5359548167119982,0.0164364864136779,0.0572634389105794,0.8550237720481457,0.0044862449501523,0.025848657853696,0.046290622749712,,0.0069812980203296,0.1745499556817601,0.4879909059621591,0.0935089130534525,CCN(CC)S(=O)(=O)c1ccccc1,2,2.379604921,CCN(CC)S(=O)(=O)c1ccccc1
6352,0.4395832996926294,0.745914744819696,0.016017735901344,0.2501078079254992,0.4094717153752419,0.0252681807945478,0.009307593680968,0.0237443960008886,0.3524456716468793,0.2654956593765993,0.0379892600421372,1.0,0.4758212299714663,0.3599206075755454,0.1341610678718666,0.9631134528048164,0.0,0.6897853649686234,0.0145327849715342,0.0578070073658518,0.7111686202286688,0.104678982714694,0.0115948406774026,0.214809199799575,0.1240044678019906,0.1317900553038581,0.0347445319261362,0.4882608549023908,0.0,OCC1CC2CC1C1CCC(CO)C21,2,1.940715657,OCC1CC2CC1C1CCC(CO)C21
3218,0.5752427589254714,0.9409887030983702,0.0744472376729547,0.0315967987049957,0.571715567789785,0.1034728620770516,0.135922439468903,0.0645938328631029,0.3454082528841207,0.4699800917401745,0.034340313267372,1.0,0.7392251875791765,0.357248739566032,0.2575711383387432,0.8462389456001383,0.050100383609434,0.5296954912446206,0.0796429661823601,0.1026260802255208,0.8563541496883903,0.1002774140669603,0.0872823766196189,0.2842805714968658,0.1882414338078528,0.0900709428362266,0.1745533169550897,0.4878443473077901,0.143284272710503,NC(=O)c1cc[n+](CC2=C(C(=O)O)N3C(=O)C(NC(=O)C(c4ccccc4)S(=O)(=O)O)C3SC2)cc1,3,1.727143092,NC(=O)c1cc[n+](CC2=C(C(=O)O)N3C(=O)C(NC(=O)C(c4ccccc4)S(=O)(=O)O)C3SC2)cc1
1704,0.4403243356813529,0.7385277526308299,0.0259387557156713,0.2600389561416605,0.3460690637904607,0.0487071835181099,0.0065291933459495,0.0484260292313369,0.3544285817500295,0.3574077907579794,0.0361190704168532,1.0,0.5788640637965758,0.3614121528510197,0.1576239384078101,0.9702369377942132,0.0121174181933772,0.5108977269288331,0.0235340600923115,0.0,0.8535415559812727,0.0502687606343538,0.0239581012406158,0.0466574788514509,0.0575264994862477,0.0355933568147774,0.0347756548951115,0.4881935203249802,0.0,OC(C1CO1)C(O)C1CO1,0,4.0186470110000005,OC(C1CO1)C(O)C1CO1
11027,0.9969788999592264,0.9365235171155722,0.0142876937389892,0.2700866923276309,0.4636323157407183,0.0651741149767461,0.1358645088412033,0.0123550475592772,0.3489680611274933,0.4717548845285684,0.0183186704856483,1.0,0.791031483850259,0.3570760170100016,0.2586218049598898,0.8453301729905048,0.028950631127321,0.6319855836663909,0.0244895027028968,0.0308318529378149,0.9970754521157672,0.0102113322352919,0.058923290889741,0.0804629135512144,0.0299713482818298,0.0052359735152472,0.174512160428522,0.4130334295924552,0.1829887413077669,CNC(=S)NNc1cc(C(F)(F)F)cc(C(F)(F)F)c1,1,2.884412241,CNC(=S)NNc1cc(C(F)(F)F)cc(C(F)(F)F)c1
13045,0.5743152061780934,0.9413912305320498,0.0551515271482016,0.0320819050188639,0.659516637403085,0.0759005186503037,0.1359587783194268,0.0461968298092003,0.3449565404411345,0.451843579425475,0.0849363519025102,1.0,0.6023304970188132,0.3565979803780172,0.224939003462944,0.8461020077961302,0.0200862138970232,0.1311202243951088,0.0560586196368599,0.2627281090775173,0.994897015458139,0.0632343986823585,0.0759786036867843,0.0,0.2520946067614967,0.0346558727784765,0.1745611089475256,0.4878236837962287,0.0688594101045762,CCOc1ccc(Nc2ccc([C+](c3ccc(N(CC)Cc4cccc(S(=O)(=O)[O-])c4)cc3C)c3ccc(N(CC)Cc4cccc(S(=O)(=O)O)c4)cc3C)cc2)cc1,3,2.2211830740000003,CCOc1ccc(Nc2ccc([C+](c3ccc(N(CC)Cc4cccc(S(=O)(=O)[O-])c4)cc3C)c3ccc(N(CC)Cc4cccc(S(=O)(=O)O)c4)cc3C)cc2)cc1
799,0.5737013134540059,0.7395742917772545,0.0151744888061917,0.2969612580114206,0.372107089131539,0.0235816948864559,0.0660272205350381,0.0133465268276579,0.3490297804632448,0.4637485595106939,9.134120781371808e-05,1.0,0.7099739072875679,0.357460335600625,0.2491355067862529,0.9509015402984756,0.006048062309157,0.4642711431858607,0.0137677125051633,0.0308318529378149,0.8566159303553224,0.0125062767852494,0.0243720878558956,0.064841172515822,0.0239506741958061,0.0060459814369954,0.2040017831170768,0.4879540305858052,0.0962428407068428,CNC(=O)Oc1ccccc1Cl,2,2.457026365,CNC(=O)Oc1ccccc1Cl
5840,0.5742436604607175,0.7437879133466444,0.0295967853678813,0.3258080034406365,0.4989972166659849,0.0474487740986997,0.0111535456581906,0.0338549847824404,0.3488793400091233,0.3968460377986451,0.0398392042899491,1.0,0.6217239213011533,0.3570961716145979,0.24470683189142,0.9493212933485417,0.0,0.5324423861484923,0.0268529660027657,0.1019241810748517,0.856203539770262,0.0867462869654577,0.0381008443011961,0.2310201865629177,0.0971260796967724,0.0415015771522751,0.0348345032675593,0.4879701371509318,0.1147316845655826,CC1=CC(=O)N(Cc2cccc(CN3C(=O)C=C(C)C3=O)c2)C1=O,2,2.071504566,CC1=CC(=O)N(Cc2cccc(CN3C(=O)C=C(C)C3=O)c2)C1=O
2187,0.4422540895310483,0.706963054539253,0.0147667214315406,0.2979803643976444,0.4571758178609632,0.0244962839219488,0.0074239169097376,0.0112589689847476,0.3473329839778817,0.3933310422474761,0.1618995918462795,1.0,0.4316844393716414,0.3608992088810359,0.101762668238976,0.9679068096828496,0.0059250464290919,0.5803158413015197,0.013397747885275,0.0280895348853616,0.8556541348900535,0.0,0.0112374275954221,0.0303714376059328,,0.0,0.0348385870736231,0.4879529008200401,0.0,CCCCCCCCCCCCCCCCCC(=O)O,3,1.611448606,CCCCCCCCCCCCCCCCCC(=O)O
8460,0.4428865946889393,0.9585393502940436,0.0547120885211504,0.2374382576939146,0.5629152231541137,0.0970705466523025,0.0109145184564137,0.057821091226986,0.3471406620190351,0.4104394115686428,0.1048597143747431,1.0,0.543047543441255,0.3575186809686485,0.1805210497565167,0.9513114461428126,0.0465162688152582,0.4196165527688604,0.0496399130762737,0.0732679372434588,0.8567540014866366,0.098177909391012,0.0472692185404714,0.3062485766309603,0.1494760011007035,0.0719538929542194,0.0348781230891556,0.4878635962682653,0.0,CC1CC2C(C(O)CC3(C)C2CCC3(O)C(=O)COC(=O)CCC(=O)O)C2(C)C=CC(=O)C=C12,3,1.801220714,CC1CC2C(C(O)CC3(C)C2CCC3(O)C(=O)COC(=O)CCC(=O)O)C2(C)C=CC(=O)C=C12
11076,0.4433888512805939,0.9378649573562604,0.0385439141709059,0.0307405404692171,0.4606923538755233,0.0920344942846944,0.1357304938311141,0.0398631104787915,0.3488292422830082,0.5701544335149629,0.029998971518738,0.8219466480740668,0.6331476607690122,0.359233494005453,0.1699863440525394,0.8698213586450502,0.0259880043592713,0.405907240158042,0.0384942799159497,0.0,0.8570312379052619,0.0,0.0567560830593828,0.0563401561376464,0.017271424783737,0.0,0.165082191561243,0.4878586846792282,0.0,CCOP(=O)(OCC)OC(=CC(=O)OC)CC(=O)OC,0,5.190666396,CCOP(=O)(OCC)OC(=CC(=O)OC)CC(=O)OC
8558,0.4422716763609393,0.708917751488038,0.0104119242265286,0.2954229530484719,0.4660113823148956,0.0235816948864559,0.0073665700425714,0.0122672651412479,0.3491043510846083,0.389833832430191,0.1723907153337211,1.0,0.4289420830742815,0.3609193811354451,0.1014070796579229,0.9680037537768236,0.0,0.4110567081180443,0.0094466694204486,0.0280895348853616,0.8565470944338311,0.0,0.0122085390678289,0.0503880915961162,0.0072535438822354,0.0,0.0348393264992342,0.487954249773273,0.0,CCCCCCCCCCCCCCCC(=O)OC(C)C,3,1.599899076,CCCCCCCCCCCCCCCC(=O)OC(C)C
6221,0.5741618799464667,0.5121850546890868,0.0348898434252459,0.3192657714259321,0.3794758796189357,0.0,0.003864380861954,0.0529905461602676,0.3524254231376642,0.2296075061324768,9.134120781371808e-05,1.0,0.502969281601663,0.3638339393903875,0.081741358441146,0.9827956670021296,0.0,0.6546842205742998,0.0316553222822865,0.2290537556423176,0.5701648340488755,0.0,0.0310017889196159,,,0.0,0.0174947989409876,0.5356399496245513,0.4488854696844437,NCCNCCNCCNCCN,2,1.7935793759999998,NCCNCCNCCNCCN
7667,0.4394219177446401,0.528576880539443,0.008008867950672,0.300946063395794,0.3794758796189357,0.0126340903972739,0.0097593550146795,0.0119034857091006,0.3523549149975365,0.2478606071952151,0.0671547947604707,1.0,0.4275137932016021,0.3583426037993831,0.1139025092694431,0.955407630647308,0.0,0.6319352218606669,0.0072663924857671,0.0289035036829259,0.7110141863781726,0.0,0.0056717517997601,,,0.0,0.0347353110446861,0.4883122556075744,0.0,C/C=C/C=C/CCCCCCCO,2,1.755653366,CC=CC=CCCCCCCCO
8511,0.4394281789357726,0.7287594697352467,0.008008867950672,0.2708597872389261,0.4266330489339293,0.0126340903972739,0.0110455017100942,0.0052246875684245,0.3526667334906489,0.3315758309226733,0.0758871788764607,1.0,0.4379868841248812,0.3571927174554772,0.14980098671156,0.949745776445352,0.0,0.6102731320158001,0.0072663924857671,0.0,0.7121836560191722,0.0209656213887604,0.0058538649358732,0.2012787790877338,0.0274887336643547,0.024183925747982,0.0347354020190661,0.4883121844448099,0.0,CCCC1CCC(c2ccc(O)cc2)CC1,2,1.899642716,CCCC1CCC(c2ccc(O)cc2)CC1
3165,0.5760966226300195,0.7274007412422897,0.0402620796136107,0.2683982447543807,0.3350736220819745,0.0244962839219488,0.1355728122626115,0.0292064737045513,0.3473046526182235,0.430016154698503,0.0090066018551187,1.0,0.7676013463748896,0.362542819345682,0.1750101407379867,0.8507847162514545,0.0119220905913562,0.5677198182186884,0.0504660476643738,0.0251673370741379,0.8556556043946209,0.0,0.0345848040819097,0.0213118718430335,0.0239506741958061,0.0,0.1744982628758162,0.4879528048248142,0.3322002734139819,NC(N)=NC(CS)C(=O)O,3,1.4345742259999998,NC(N)=NC(CS)C(=O)O
11988,0.5763590956770714,0.7201569129323875,0.0149686256655911,0.3570316561949964,0.4144417408629752,0.0,0.0106928188143722,0.0101390340728975,0.354520296571282,0.3394301279570176,0.0205244918101572,1.0,0.5389560385386571,0.3574515732225132,0.2133348522558478,0.9510932559639784,0.0,0.5360347922424971,0.0135809342504624,0.074700037071384,0.7197847166244544,0.0225375006214616,0.0202423847873427,0.091507862761153,0.0345428495674741,0.010122882129478,0.0177153819119157,0.5351866416827809,0.2540168709676251,Cc1cc(C)nc(Nc2ccccc2)n1,2,1.681470152,Cc1cc(C)nc(Nc2ccccc2)n1
11687,0.4422881876967859,0.7299415285032468,0.0184207921772006,0.3424423595035334,0.3723120682229067,0.0362157852837298,0.0109159994170295,0.0179377671254238,0.3491466891768889,0.4194548374819417,0.0103079165089854,1.0,0.5597969873106867,0.3572540503855149,0.2076249197266739,0.9500133698917748,0.0,0.4141928974364655,0.0167130619062157,0.0,0.8565238998804435,0.0115556796277628,0.0180701591508338,0.0998145112980487,0.0190096627068851,0.0060459814369954,0.0348408724912273,0.4879420026401369,0.0,CCOC(=O)c1ccc(O)cc1,2,1.59034389,CCOC(=O)c1ccc(O)cc1
6918,0.5772126489127942,0.751687015816688,0.0274748114570755,0.332483901911425,0.4476796030576008,0.0466345050260361,0.0110348565753405,0.0238346445190155,0.3488961383727609,0.4620240759542148,0.0103079165089854,1.0,0.6278189788561824,0.3572028917253557,0.2525276157658925,0.9497934225411132,0.0059250464290919,0.4160931590490814,0.0249277132235412,0.024338748829441,0.8569880493520811,0.0282802875737266,0.0316299286520426,0.1411168606688168,0.0823457121221682,0.0127170196299307,0.0348679721798914,0.4868975744137866,0.0703840479135006,CCOC(=O)c1nocc1C(=O)c1ccccc1,2,2.389580682,CCOC(=O)c1nocc1C(=O)c1ccccc1
4764,0.4423618116049472,0.9378589551707452,0.0177200657178487,0.0157232591059495,0.3961746644411679,0.0459661554626285,0.1437061129151198,0.0324571147385825,0.3489945465037142,0.4086913209579698,0.0205244918101572,0.8930948683560386,0.7071613482704207,0.3637467136990951,0.1814910871415627,0.8235005855018519,0.0056513233957859,0.4064069081901671,0.0402147949929059,0.0,0.8565464935327844,0.0,0.0445599850460768,0.0132441881906793,,0.0,0.1749161502533093,0.4879242793724268,0.0,CCOP(=S)(OCC)SCC(=O)OC,2,2.412126088,CCOP(=S)(OCC)SCC(=O)OC
6984,0.4414003841082308,0.7715175065162753,0.0067578534808685,0.284181217415202,0.4014697679980765,0.0118621935246749,0.0662196088813583,0.0059087712177403,0.3472932890285695,0.3827058084715513,0.0103079165089854,1.0,0.6675572339020336,0.3572215126847348,0.4528823832890564,0.9492215360941496,0.0,0.5280619711105776,0.0061313553995079,0.0,0.8556418852181823,0.018159870636352,0.0347345982646718,,0.1685976890274326,0.0034008645583099,0.2040369825582926,0.488021169066158,0.0,CC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,2,2.369031707,CC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
501,0.5742216695888229,0.9410183586542914,0.041461628298264,0.0322097366417559,0.5434053126337838,0.0556722035307173,0.1359168167050263,0.0192710706366542,0.3456505225880026,0.461781706072092,0.0073150520623366,1.0,0.7973957210167829,0.3574298755705254,0.3394376537820463,0.8461924697647502,0.0208886906918557,0.4168188873409971,0.040627862286956,0.0688265347470122,0.8557605620031552,0.043836158907936,0.0737355986564722,0.2763965971399534,0.1431394739091979,0.0157079205457417,0.2040282010369596,0.4878990373977083,0.0820030794941982,O=C(Nc1ccc(Cl)c(Cl)c1)Nc1cc(Cl)ccc1Oc1ccc(Cl)cc1S(=O)(=O)O,2,2.874286834,O=C(Nc1ccc(Cl)c(Cl)c1)Nc1cc(Cl)ccc1Oc1ccc(Cl)cc1S(=O)(=O)O
10447,0.442269782117247,0.7264693323860367,0.0104119242265286,0.2650826816579415,0.3902565025871143,0.0235816948864559,0.00977673144498,0.0127756549743119,0.3417198798641102,0.4122708875479533,0.0190403006249754,1.0,0.5055086404785324,0.358964086880319,0.1794735031880835,0.9584447973937894,0.0,0.4143526185164503,0.0094466694204486,0.0265811120099755,0.8565197503610987,0.0549857399228215,0.0123420224482688,0.1449258843152217,0.0349164124699611,0.0708315508235883,0.0348392749184897,0.4879543523929306,0.0,C=CC(=O)OCC1CC2C=CC1C2,2,2.122,C=CC(=O)OCC1CC2C=CC1C2
2617,0.5736994905013673,0.7082438726094967,0.0219323422870603,0.3176353353463823,0.3502195139519929,0.0354438884111308,0.0082348839306964,0.0258715207687617,0.3417105872360553,0.4124990716310968,0.0095658209163945,1.0,0.6314166640446974,0.3596653667727066,0.1645918777825081,0.9617405062147636,0.0059250464290919,0.4147804320796432,0.0198990679046712,0.0574129649477904,0.8565776592085954,0.0,0.0240655136404754,0.0391450452989252,0.0036267719411177,0.0,0.0348438700405565,0.4879128311073647,0.1046564335109829,C=CC(=O)OCCC(=O)NC,2,2.302,C=CC(=O)OCCC(=O)NC
9195,0.5761549337118439,0.7671289907718973,0.02182149290366,0.2922259945919809,0.4856544798544427,0.0126340903972739,0.011867378252805,0.0148797296075365,0.3490462403650175,0.4486827975661059,0.039656327758634,1.0,0.5724422079529328,0.3565271790437951,0.2230701146916422,0.9466521510900991,0.0,0.4793843143466932,0.0197984949982938,0.0743337573449488,0.8557083483026162,0.0386763858287578,0.0259861240501475,0.2296000318918375,0.142154860830138,0.0140026465988907,0.0348068644434465,0.4880103135174093,0.1213055053490904,Cc1ccc2c(-c3cccc(O)c3)nc(=O)n(C(C)C)c2c1,2,2.266109254,Cc1ccc2c(-c3cccc(O)c3)nc(=O)n(C(C)C)c2c1
3451,0.4426010186220104,0.709564645177937,0.0208238484530572,0.2953193146749621,0.4573044489712295,0.0471633897729119,0.0070314751525436,0.0244719548651831,0.348870439512575,0.3929986496615156,0.1347673446856675,1.0,0.4908918381362361,0.3610692587767499,0.1199112310500833,0.9686930173341832,0.0,0.4102789040411269,0.0188933388408972,0.0561790697707233,0.8568644889690765,0.0,0.0244166791732869,0.0865004211797373,0.0140462249144829,0.0,0.0348577924420832,0.487863518529634,0.0,CC(C)OC(=O)CCCCCCCCC(=O)OC(C)C,2,1.779019457,CC(C)OC(=O)CCCCCCCCC(=O)OC(C)C
6974,0.5742542659690442,0.7525888142733488,0.0306973613887844,0.3141849942730277,0.5237613027341936,0.0706023924964739,0.0111939084906368,0.0832951711194578,0.3488789711634563,0.4211895217325756,0.0103079165089854,1.0,0.6030173247586706,0.3570496747789771,0.175014591577563,0.94899479011084,0.0,0.3765990601718554,0.0278515112875127,0.1411079898311344,0.8566590429963173,0.0232239936523098,0.051784290204991,0.1787362109674068,0.0552695449230425,0.0154172526643385,0.0348540250465395,0.4879035534833346,0.098889294707967,CCOC(=O)CN1CCN(C(=O)C=Cc2cc(OC)c(OC)c(OC)c2)CC1,2,1.971572524,CCOC(=O)CN1CCN(C(=O)C=Cc2cc(OC)c(OC)c(OC)c2)CC1
3445,0.4441225323582982,0.9398507085679036,0.0361408578950493,0.0333526117811994,0.5041371268895719,0.0775984097677975,0.1358613626703012,0.0599258941847819,0.3457624503730778,0.5125139473621151,0.1050527135947942,1.0,0.5471913884563102,0.3609926042730847,0.1190355385348044,0.8474997404137387,0.010321898159035,0.4941809852144736,0.0358003627808408,0.0289035036829259,0.8555600013695484,0.0,0.0500636448468815,,,0.0,0.1745527716903334,0.4878836655229044,0.0,CCCCCCCCCCCCOCCOCCOCCOS(=O)(=O)O,2,2.340424502,CCCCCCCCCCCCOCCOCCOCCOS(=O)(=O)O
4766,0.4395837791591892,0.7033547211507698,0.016017735901344,0.2865909235372315,0.2911396765264202,0.0252681807945478,0.0065340594647368,0.0232360061678245,0.3524243310680355,0.2415407457829207,0.0477382879369879,1.0,0.4834678753255075,0.3613730530042728,0.0910319000786499,0.9701528728296672,0.0,0.6894981204604688,0.0145327849715342,0.0289035036829259,0.7113694930548258,0.0,0.0112587969614326,0.0233287394257254,,0.0,0.0347445247332707,0.4882608362720125,0.0,CC(O)CCCCO,3,1.0724858590000002,CC(O)CCCCO
9717,0.5737822745013601,0.7169227592399902,0.0303489776123834,0.2979468831622752,0.5086123810685188,0.0471633897729119,0.0660680501181354,0.0257393021674887,0.3488706417579154,0.4679626797992718,9.134120781371808e-05,1.0,0.7064509909772739,0.356440986816842,0.2846740415906024,0.946087453139315,0.0120961246183141,0.4419254416755452,0.0275354250103266,0.0937074681463813,0.8568421140591655,0.0250125535704988,0.0500872093258401,0.1818386682060776,0.0361692548201833,0.012091962873991,0.2040105830599192,0.4878627647542057,0.0970250723625529,O=C(Nc1cccc(Cl)c1)OCC#CCOC(=O)Nc1cccc(Cl)c1,2,2.286077812,O=C(Nc1cccc(Cl)c1)OCC#CCOC(=O)Nc1cccc(Cl)c1
7133,0.5752393670646032,0.7427836549755327,0.0244541657594172,0.2872189724615495,0.4247241105346543,0.0237243870493498,0.0660641717567724,0.0540855350758473,0.348916504685299,0.4222084364302345,0.0192231771562905,1.0,0.7456581657823081,0.3615563726100528,0.2125195417808198,0.9715786829354532,0.011983441536997,0.5484304319278704,0.022187101524757,0.1336978468022845,0.8558338691550842,0.0174717961865183,0.0435875010537129,0.0579828688429814,0.0512502846513989,0.0035123978125444,0.204010573515282,0.4879713039680635,0.2405233348995945,CC1=NC(=O)NC(=O)C1N(CCCl)CCCl,0,5.044879328,CC1=NC(=O)NC(=O)C1N(CCCl)CCCl
6751,0.4399158139065715,0.7064497523625879,0.00365407074566,0.2748611009465145,0.4065148407483384,0.011719501361781,0.007862610055199,0.0067413735579888,0.3417624324548585,0.318741639246294,0.0788555612468242,1.0,0.4116180370639238,0.360344881341017,0.099323165182914,0.965192199875705,0.0,0.3737482172280117,0.0033153140209407,0.0,0.8533591354695895,0.0,0.0063816203520049,0.0850796786027408,0.011975337097903,0.0,0.0347526119216535,0.4882403468870318,0.0,C=COCC(C)CCCC(C)CC(C)C,2,2.240747651,C=COCC(C)CCCC(C)CC(C)C
7323,0.574049116059429,0.9377119833835302,0.0325184584017894,0.2430064683936138,0.629978333114782,0.0707450846593678,0.0660658290829795,0.0561346338386804,0.3488669511769224,0.4591813534955144,0.1133175503044632,1.0,0.5702884672443614,0.3569447118091305,0.2064181026476493,0.9485432775644091,0.0059250464290919,0.4154305203831908,0.0295037804637129,0.1853703485751057,0.8572293857248217,0.0911002672241858,0.056547813670943,0.589098292881679,0.1824026047908319,0.0866443116766127,0.2040105998625592,0.4878617738910031,0.027454894358729,CC12CCC3c4ccc(OC(=O)c5ccccc5)cc4CCC3C1CCC2OC(=O)COC(=O)CCCc1ccc(N(CCCl)CCCl)cc1,3,2.07962376,CC12CCC3c4ccc(OC(=O)c5ccccc5)cc4CCC3C1CCC2OC(=O)COC(=O)CCCc1ccc(N(CCCl)CCCl)cc1
81,0.4402368626127451,0.504191199226091,0.00730814149132,0.3221369098903993,0.2363822512865371,0.023439002723562,0.0035844383134354,0.0277945476461452,0.3524214291955359,0.2834027415206669,9.134120781371808e-05,1.0,0.5061179535012578,0.3640383856730259,0.089630327803794,0.9829863292534236,0.0,0.4883329208966696,0.0066306280418814,0.0622072743309023,0.8533914486830109,0.0,0.0121957049726769,,,0.0,0.0347672434535882,0.4881701812935419,0.0,COCCOC,3,1.224856535,COCCOC
359,0.4395933740606628,0.7399230600104479,0.016017735901344,0.3077413979169537,0.3725031251828763,0.0252681807945478,0.0109712613646861,0.0103867997195363,0.3526359037856085,0.3634066657747074,0.038731355634728,1.0,0.5049266387897957,0.3572181498814369,0.1645064626618718,0.9498218958090028,0.0,0.6215205606353975,0.0145327849715342,0.0265388823119662,0.7123960251592591,0.0161929921688284,0.011703552818319,0.1089770905201943,0.0239506741958061,0.0052359735152472,0.0347446684800401,0.4882608159780652,0.0,CCCCc1ccc(O)cc1O,1,2.521713274,CCCCc1ccc(O)cc1O
10037,0.4423654412023237,0.937856734857377,0.0177200657178487,0.0157236452727843,0.3678058843556072,0.0459661554626285,0.1437060667055337,0.0334738944047106,0.3489995639048673,0.4086243440523153,9.134120781371808e-05,0.8948418860732688,0.7518934425191766,0.3638866984629899,0.2041141291406841,0.8235003610407022,0.0056513233957859,0.4064091806639255,0.0402147949929059,0.0622072743309023,0.8565459608149368,0.0,0.0436814606737687,0.0129087470659252,,0.0,0.1749161482676249,0.4879229716830767,0.0,COC(=O)CSP(=S)(OC)OC,2,1.92270339,COC(=O)CSP(=S)(OC)OC
5112,0.5764809551363672,0.7613113080970152,0.0626338605277222,0.1140740289091913,0.5139299859695455,0.0611039672604722,0.1358801019538692,0.0615866418971944,0.3418005097413694,0.4437502643177467,0.016936217706955,1.0,0.7943804312229733,0.358077733059589,0.2751480835882373,0.8451084926641647,0.0289828823135057,0.5289570236267684,0.0760582604479085,0.0487038047960944,0.8560116309828562,0.0993520480548406,0.0755447719831246,0.0972317484933632,0.1891528976597225,0.0955818070392029,0.1745175796463329,0.4876813775448786,0.2392338750522626,C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3csc(N)n3)[C@H]2SC1,3,1.848872801,C=CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NO)c3csc(N)n3)C2SC1
4335,0.4401278178835714,0.9378677434188416,0.00730814149132,0.0145678504626334,0.4342503003497815,0.0229117316498673,0.1437326034707204,0.0191024493592527,0.3514521898623832,0.3442813383078861,0.03675513496694,0.9072742003909632,0.7133704173863588,0.3574604523370221,0.2264116139568556,0.8231186991017071,0.0054260711863822,0.375100026239628,0.0307681255724573,0.0214165510182173,0.8536542260080168,0.0103605389184842,0.038432751806514,0.0783895672468206,0.009937452469845,0.0060459814369954,0.2040017924251475,0.4881916349079348,0.0,COc1ccc(SP(=S)(CCl)OC(C)C)cc1,1,3.459068433,COc1ccc(SP(=S)(CCl)OC(C)C)cc1
4278,0.5886691763461849,0.7472860504873194,0.0196916011797541,0.2876725693824407,0.4688468630567325,0.0237243870493498,0.0111034735578956,0.0181624975932873,0.3418387697324464,0.4046371478791227,9.134120781371808e-05,1.0,0.596463602876319,0.3572246034449096,0.2699530096634654,0.9499707408206448,0.0058740282821991,0.537066267356894,0.0178660584400423,0.0,0.8556819654135661,0.0473251264534499,0.0261510471323661,0.2068982669287975,0.0737783374074686,0.0264384458049698,0.0348148380039631,0.4879713573260991,0.1355674912106716,O=CC1C(=O)N(c2ccccc2)N=C1c1ccccc1,2,2.524993868,O=CC1C(=O)N(c2ccccc2)N=C1c1ccccc1
13099,0.4394236373663267,0.9352040190567432,0.008008867950672,0.2566781189879064,0.3403608046865115,0.0126340903972739,0.0084434629776029,0.0113950958760366,0.3540975349193201,0.2514668752998172,0.0681714385393314,1.0,0.4316844393716414,0.35966080840767,0.1017626682389759,0.9618353531813448,0.0,0.676600587270113,0.0072663924857671,0.0,0.7113017437756372,0.0207210778369684,0.0058021792650887,0.0537025518953995,0.0072535438822354,0.0128254634190825,0.0347353324007993,0.4883122817345815,0.0,C[C@H]1C[C@@H](O)CC(C)(C)C1,2,1.772816608,CC1CC(O)CC(C)(C)C1
12193,0.6024126352987114,0.7305102562367844,0.0333498287772917,0.2699116606783637,0.4457220924525334,0.0231092936466027,0.1358645046876685,0.0283928010024001,0.3472992456440459,0.5100761080783058,0.0286976568648714,1.0,0.756153344013331,0.359140159728556,0.231122337751673,0.8453299404397953,0.0048868076169572,0.4367788615118076,0.0417844507102961,0.0572634389105794,0.9952013545958848,0.0338795384133199,0.0511820660854932,0.0763943100938021,0.011975337097903,0.0211056688294331,0.1745121585004108,0.4852855716055754,0.2845693020099794,O=[N+]([O-])c1ccc(CN=NC(=S)N2CCCC2)o1,2,2.553556172,O=[N+]([O-])c1ccc(CN=NC(=S)N2CCCC2)o1
886,0.5737788549127922,0.937315229134974,0.0390585720224074,0.2647259233349242,0.6083898029022601,0.0489925678438977,0.0120782623851986,0.0355617516423079,0.3488704716225141,0.3546565866233765,0.2304472365841182,1.0,0.4926739037478692,0.356721571657657,0.1406767167668431,0.9474392662093316,0.0,0.5488361446506165,0.0354375819399795,0.1134425086813027,0.8558208571402296,0.0264430454816756,0.0367858521626549,0.2757669357052198,0.0916677280292139,0.0090689721554932,0.0348198756887758,0.4879708781682818,0.0541643386764134,CC(C)(C)c1cc(CCC(=O)NCCCCCCNC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O,3,2.008164025,CC(C)(C)c1cc(CCC(=O)NCCCCCCNC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
4960,0.5740456052110814,0.9381513363748198,0.0130010491102357,0.2403532525265342,0.519866065060756,0.0235816948864559,0.0096809815928639,0.0425424324740396,0.3491549968061642,0.3247221797152637,0.1327239344392099,1.0,0.4868360409666225,0.3588952875576662,0.1478132241825074,0.9580970532812322,0.0,0.5097934147108512,0.0117957651622636,0.0236892679203112,0.8556575097617891,0.1664730517331686,0.0199461090821245,0.3098950715692624,0.1270871457886929,0.1388516417896544,0.0348068495912386,0.4880104525414843,0.0531131930116284,C[C@]12CCC3C(CCC4C[C@@H]5O[C@@H]5C[C@@]43C)C1C[C@H](N1CCCC1)C2=O,2,2.252292211,CC12CCC3C(CCC4CC5OC5CC43C)C1CC(N1CCCC1)C2=O
2032,0.5747414470796806,0.7544115209023075,0.0110136780221302,0.2289908485063489,0.4398625442069884,0.0,0.2091795385287098,0.0183327974308438,0.3548194472298865,0.3431835454752436,0.0285147803335563,1.0,0.5522480377342038,0.3566569000321011,0.2076307118211995,0.9469736485336534,0.0,0.5674242068164064,0.0099926366264973,0.0943743948009565,0.6066020736094545,0.0438350688134314,0.0193778582249488,0.2112844324150767,0.0628104440521866,0.035566454784599,0.5908965428161806,0.5354156596504702,0.1493588760306851,Brc1ccc2[nH]cc(CC3CCNCC3)c2c1,0,4.069235807,Brc1ccc2[nH]cc(CC3CCNCC3)c2c1
7394,0.5960820107829583,0.7741143633325549,0.028381401057028,0.3069118422875769,0.5636610000061262,0.047020697610018,0.0112842379196032,0.0224292696873554,0.3488740472727062,0.4583208754900455,0.038731355634728,1.0,0.589443462231067,0.3572450058203712,0.2423994720434846,0.9499419488860698,0.0059250464290919,0.419812168782838,0.0257502559221278,0.0,0.8567437656851995,0.0795916560674296,0.0476876580349998,0.4195738234884376,0.1496920741316015,0.0403352474869097,0.0348517488912816,0.4879040371036204,0.0847453153912265,CCCCc1c(OC(=O)c2ccc3c(c2)OCO3)n(-c2ccccc2)n(-c2ccccc2)c1=O,2,2.521768342,CCCCc1c(OC(=O)c2ccc3c(c2)OCO3)n(-c2ccccc2)n(-c2ccccc2)c1=O
7956,0.4422696385862523,0.7355106750196432,0.0104119242265286,0.2638231915282043,0.3775553755075098,0.0235816948864559,0.0086061753165749,0.0127756549743119,0.3491614549979802,0.3934577817380236,0.0482058353433089,1.0,0.4924846045054522,0.3604418873412648,0.1426021339562097,0.9655800888966494,0.0,0.4101203375154435,0.0094466694204486,0.0,0.8565194676533556,0.0559889481621892,0.0122620313591597,0.1306095214473033,0.0512502846513989,0.087848169401393,0.0348392706028539,0.4879543674794001,0.0,CCOC(=O)C1CC2CCC1C2,3,1.379,CCOC(=O)C1CC2CCC1C2
12933,0.574045816158465,0.9591778702752514,0.0277123458500762,0.236304729064606,0.514548662499143,0.0488498756810038,0.0114650301455674,0.0523582669431992,0.3491474990028945,0.3962558366804828,0.091115537641932,1.0,0.5650213876935092,0.3568848953211271,0.1999534809310263,0.9482258439847976,0.0169930729635839,0.3976582657986075,0.0251432265943499,0.1074915891428569,0.8556649963630061,0.1248791755746134,0.0324882461499921,0.296301842401655,0.1363100773188012,0.067847814510032,0.0348111379907893,0.4880004756803765,0.056598192163527,O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5,2,2.3719044190000003,O=C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5
7562,0.5732463385549023,0.9347464148574588,0.0103010748431283,0.2704912282377967,0.2082782778593159,0.0,0.0067821577454022,0.0056617920940539,0.3523515223384208,0.2113505777935808,0.0389142321660431,1.0,0.4370840302300963,0.3610407886772919,0.0652144391419954,0.9687684919145816,0.0,0.6969439957635593,0.0093460965140712,0.0242314524902392,0.571741500117287,0.0,0.0053992771778697,,,0.0,0.0174250939564055,0.5357766687621063,0.2032627343988085,CC(C)(C)N,0,3.220696342,CC(C)(C)N
452,0.5769655260133295,0.710783903110765,0.0094182386824758,0.3612107345532624,0.2985561108916494,0.0,0.0109109659814923,6.257541731269304e-05,0.3253653770606338,0.3346703826979959,9.134120781371808e-05,1.0,0.5049266387897957,0.3572421162951944,0.2770927332450072,0.9500917430571092,0.0,0.5131071958012625,0.0085451051525655,0.0,0.7230968078131917,0.0063445084526332,0.0057356189949836,0.0511884289605477,,0.0069812980203296,0.0177823869247539,0.5348788307163423,0.1349529717108013,N#Cc1ccccc1,2,2.009038376,N#Cc1ccccc1
9244,0.5886740945783486,0.9400723529746394,0.0419723272432154,0.0303381966466928,0.4559235009740298,0.0439358162171781,0.1359637328417541,0.0492491335963258,0.3465274431711116,0.5108665731077898,0.0192231771562905,1.0,0.758791114947709,0.3591258997290828,0.2200005022720058,0.8451481940130564,0.0146511233549454,0.4416396093637068,0.0410912160341947,0.0,0.995201590817936,0.0405770736688005,0.0576991728765466,0.080567689840707,0.011975337097903,0.0323121527226548,0.1745494768612506,0.4852834656879438,0.2060307064627821,CC1CS(=O)(=O)CCN1N=Cc1ccc([N+](=O)[O-])o1,2,1.850876068,CC1CS(=O)(=O)CCN1N=Cc1ccc([N+](=O)[O-])o1
5907,0.3447203403363361,0.5188487976634932,0.0,0.2929400444198751,0.2013510263114029,0.0,0.0660663800462946,0.0060065829364983,0.352435728630558,0.27350311632783,9.134120781371808e-05,1.0,0.5964067070658906,0.3599983492178549,0.2724014692524097,0.9630387024227872,0.0,0.6946133160367435,0.0,0.0499387505840982,0.4556478511799045,0.0,0.0111721407005745,,,0.0,0.2040105652770921,0.7900790475003308,0.0,ClC=CCCl,1,2.679721515,ClC=CCCl
7418,0.574427990588678,0.941162594143889,0.0310813753241354,0.0309780585650251,0.4069728456831808,0.0326887160952503,0.1359124029463621,0.0582610885446305,0.3467350803549098,0.3946494192141651,9.134120781371808e-05,1.0,0.7594894485192587,0.3640246810720833,0.1607656009565528,0.8464673967701929,0.0159353717681372,0.5272014740918725,0.0312099279826152,0.1446507315159514,0.855723665515407,0.0,0.0495794134221577,0.0210798956867775,,0.0,0.2040017857751813,0.4879323762729888,0.2456485118392418,CN(C)S(=O)(=O)CCNC(=O)NCCCl,0,3.712216875,CN(C)S(=O)(=O)CCNC(=O)NCCCl
7542,0.5741369932384106,0.9379576530009648,0.0160494071537441,0.2562875710469012,0.4485502900529703,0.0244962839219488,0.0111160703273375,0.0363805076760554,0.3490406252336837,0.3390707375244202,0.0467216441581272,1.0,0.5324531021928368,0.3571398297180946,0.1655854402364043,0.9494802274087896,0.0,0.5217433912452801,0.014561520087642,0.0280895348853616,0.8556423748287025,0.0246595267676515,0.0186990656326942,0.1399153026723688,0.017271424783737,0.0182132843724369,0.0348063225964647,0.4880125997199833,0.0734099552408113,CCC(=O)C1(c2cccc(O)c2)CCN(C)CC1,1,3.060852385,CCC(=O)C1(c2cccc(O)c2)CCN(C)CC1
7881,0.4422695896313116,0.7265062489891825,0.0104119242265286,0.2899758376014499,0.3657742701286567,0.0235816948864559,0.0096859217804652,0.0127756549743119,0.3490421603182262,0.3927046436046892,0.0307410671113289,1.0,0.4924846045054522,0.3583842007311215,0.1426021339562097,0.955604875037879,0.0,0.4151038095746391,0.0094466694204486,0.0,0.8565195545577232,0.0,0.0122759377721564,0.0305499699643194,0.0145070877644708,0.0,0.0348392696028316,0.4879543659831354,0.0,C/C=C/C=C/COC(=O)C(C)C,2,1.527,CC=CC=CCOC(=O)C(C)C
11982,0.9965234767240904,0.9361515757147358,0.017826956194699,0.2712371460783938,0.4659686377949978,0.044449251013048,0.0660254278450075,0.0306501625788813,0.3490843702375247,0.4649210494595663,0.0171393657916745,1.0,0.8038590120324101,0.3572513215318768,0.2814452775398154,0.9501068557209368,0.0228533081695879,0.508746846436964,0.0161742784791939,0.0308318529378149,0.9966175249217144,0.0239339802401006,0.049117929103734,0.112226179338429,0.056942298091203,0.0096735702991928,0.2040017860831035,0.4131884262695687,0.1928502046817714,CN=C1C=NN(c2cccc(C(F)(F)F)c2)C(=O)C1Cl,3,1.5793133330000002,CN=C1C=NN(c2cccc(C(F)(F)F)c2)C(=O)C1Cl
4885,0.5735995058050005,0.7126365890673798,0.0200795740216552,0.2807935470281025,0.4811235066257436,0.0360730931208359,0.0109635818288732,0.0441550931507396,0.3529460260262593,0.3399024326695252,0.0668701238854648,1.0,0.5241515843389759,0.357239551357397,0.1434711555072064,0.949978535467327,0.0060587090966886,0.3831224507832687,0.0182180636123632,0.0839668091109801,0.8536618047682304,0.0167050473711174,0.025609445910663,0.1711292473048136,0.0244585828345894,0.018871444856078,0.0347680759339014,0.488190514154564,0.0550279764842656,CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1,2,2.488621354,CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1
4790,0.5959618276254275,0.9369411385581584,0.0246679467131178,0.2601991389003374,0.5096922567216091,0.0343675026457437,0.0660694382939086,0.0283453467400782,0.3540740222396221,0.4051160569323094,0.038721232945992,1.0,0.7050828339090528,0.3567606473532956,0.2484276860597401,0.9474519954696796,0.0057442031551818,0.3790686013222839,0.0223810635584849,0.0692254911368761,0.8558060819051195,0.0688576140851419,0.052927120246347,0.1453371502422882,0.071686106072974,0.0237726735314598,0.2040105823993931,0.4879882039445046,0.1551248176634198,CC1(C)COC(Cn2cncn2)(c2cc3cc(Cl)cc(Cl)c3o2)OC1,2,2.582344086,CC1(C)COC(Cn2cncn2)(c2cc3cc(Cl)cc(Cl)c3o2)OC1
8021,0.4429935378330203,0.9389957946953316,0.0348898434252459,0.0290059462306607,0.5215962728760254,0.0808422639966082,0.1357858042651969,0.0445669236457821,0.3488777219413546,0.4656580519431193,0.1345782973700033,0.8233519515427168,0.5479244066811153,0.3619042625259042,0.128557514041034,0.8682720099377904,0.0250065734743568,0.4099091946446462,0.035178965895009,0.0,0.856956833445873,0.0,0.0518521434294366,0.1226184140260713,0.0239506741958061,0.0,0.1650809740388815,0.4878635251186718,0.0,CCCCOC(=O)CC(C(=O)OCCCC)P(=O)(OCCCC)OCCCC,3,1.625782258,CCCCOC(=O)CC(C(=O)OCCCC)P(=O)(OCCCC)OCCCC
9536,0.5765164548711781,0.7621099726497166,0.025127179872919,0.3195638218036087,0.4479083010429417,0.0118621935246749,0.0097836090137068,0.0221368770507047,0.3489018099674206,0.4465283250340169,0.029998971518738,1.0,0.6258663940087307,0.3582468590033757,0.2072377136713593,0.9552188463845394,0.0,0.4740520738182493,0.0227977227420484,0.0828510900923551,0.8558587216082407,0.0282756575722847,0.0326154597763827,0.1294957638835947,0.0586042165137669,0.0078247811925409,0.0348151251346438,0.4879704980354057,0.2172718676973902,CCCNC(=O)c1cnc2ccc(C)cn2c1=O,1,2.99172567,CCCNC(=O)c1cnc2ccc(C)cn2c1=O
10749,0.9965232868952164,0.9421594593918644,0.0261723312021219,0.0281674509200575,0.4446029982468298,0.0430003187736607,0.1359826383972545,0.0156793807497167,0.325245213648481,0.4827411466970844,0.0271683204684239,1.0,0.8163519231353975,0.3581982183508913,0.2491538585828805,0.8454011604726265,0.0266501060049602,0.5009500813810102,0.0267559849859018,0.0544771558751959,0.996617195636188,0.0078926759647591,0.0484841878914814,0.0732014124079753,0.0190096627068851,0.0046831970833925,0.174545779595165,0.4131884615575588,0.1955290773211064,CC(c1ccc(C(F)(F)F)nc1)S(C)(=O)=NC#N,2,2.4429044490000003,CC(c1ccc(C(F)(F)F)nc1)S(C)(=O)=NC#N
6800,0.5758745792962705,0.7539471151593842,0.0138601318315881,0.3161867925389762,0.5070788957073323,0.011719501361781,0.0119391122710538,0.0168178322135737,0.6192024889024155,0.3929009896382557,0.0095658209163945,1.0,0.5270978948163731,0.3566319736768435,0.2536439676829278,0.9470407291263946,0.0,0.3986103141414352,0.0125752051866884,0.0280895348853616,0.8536088293177577,0.0366891698865038,0.0204886354129779,0.2899825488080307,0.0544997440627285,0.022214845003469,0.0347527068716077,0.4882401169854123,0.1027663045106434,c1ccc(-c2ccc(CCOc3ncnc4ccccc34)cc2)cc1,2,2.453050979,c1ccc(-c2ccc(CCOc3ncnc4ccccc34)cc2)cc1
12982,0.5760730125412923,0.7283895450772697,0.0200676973020051,0.1179682221256442,0.3669948757088218,0.0238309007783555,0.1356641975232979,0.0307513310513331,0.3490088923050617,0.4817397506282436,0.0282712311306783,1.0,0.6783024263358232,0.361543175600297,0.1533696660907154,0.8490294971423741,0.006048062309157,0.5404789459961017,0.0272947684129235,0.0537990565294276,0.8568390446049277,0.0,0.0309400867052468,,0.0190096627068851,0.0,0.1745026049892901,0.4876759254659609,0.198003567553063,CNC(=O)O/N=C(/C)C(C)SC,1,3.094674322,CNC(=O)ON=C(C)C(C)SC
4464,0.5740442018406646,0.9351958400188152,0.0165996951641956,0.0263260536156722,0.3854256635528549,0.0345349021525484,0.6409783589598033,0.0587164165652227,0.3526092377936412,0.3921196092842398,0.0194127084299832,1.0,0.6153880543481898,0.3638391028231617,0.1401183811711248,0.4904592523394259,0.0084974401027339,0.4719781559558507,0.0150607927300156,0.143702165731721,0.853545847889063,0.0,0.0334924210962204,,,0.0,0.1399247930785151,0.4882517247541763,0.1052292076516794,C[Si]1(C)OCCN(CCO)CCO1,2,1.78097349,C[Si]1(C)OCCN(CCO)CCO1
9960,0.5751445880541952,0.7438235970408733,0.0206061085928066,0.2187777549458606,0.3614837019612164,0.0109284999221816,0.4200407937529722,0.0051008047451051,0.3544958691563604,0.4037552070955849,9.134120781371808e-05,1.0,0.7486505402277234,0.3573899781433701,0.3349664407889515,0.865314939463211,0.0,0.4121053116028894,0.0186957849176559,0.015618680184498,0.8557378136291215,0.0383171819804594,0.0251653414585484,0.0832281087273516,0.0406773778846502,0.0138395559296488,0.9999563731537672,0.4880124319017702,0.2153077951855383,Nc1nc2cc(I)ccc2o1,2,2.415030137,Nc1nc2cc(I)ccc2o1
10965,0.5755106890065702,0.7348366471015455,0.0133098438211365,0.2610258015565361,0.3945370252506266,0.011719501361781,0.0083861188460867,0.0255522027686142,0.655806075790179,0.3680039395471172,0.0469045206894423,1.0,0.5598285233821829,0.3613823573971965,0.1506069036677786,0.970370337202577,0.0,0.4131589145861545,0.0120759325443149,0.0264315859727644,0.8536120358110372,0.0713027076294752,0.0200255745118072,0.1173025967920759,0.0479013483916122,0.1032873970548374,0.0347527376515414,0.4882400491786666,0.193653314845168,C1COC(NC(C2CC2)C2CC2)=N1,1,2.786055667,C1COC(NC(C2CC2)C2CC2)=N1
11391,0.442269393626572,0.7281655216515793,0.0104119242265286,0.2859514105667082,0.3336652877546098,0.0235816948864559,0.009116860592233,0.0127756549743119,0.3470445177358708,0.4118387497081339,0.0307410671113289,1.0,0.499055807033069,0.3588629472499567,0.1308306214778949,0.9578429882363044,0.0,0.4144296305934192,0.0094466694204486,0.0243809785274503,0.8565232370226555,0.0,0.0121711978235055,0.0213118718430335,0.0190096627068851,0.0,0.0348392608583474,0.4879543930157211,0.0,C=C(C)C(=O)OCC(C)C,3,1.171074881,C=C(C)C(=O)OCC(C)C
341,0.4401636205154575,0.7261953696268386,0.0099210198143272,0.2700471683725804,0.2581315902057871,0.023439002723562,0.0058481022253146,0.025760988313889,0.6783291681542303,0.3431013671497911,0.0181052058123334,1.0,0.5686047385017109,0.3620692584784693,0.166891816810858,0.9736068875702808,0.0,0.5087815325730147,0.0090012751207772,0.0,0.8535565440592566,0.0073260073260073,0.0124039280763067,0.0365114503477506,0.0145070877644708,0.036275888621973,0.0347637863981803,0.4881921085261165,0.0,C1OC1C1CO1,1,3.042858105,C1OC1C1CO1
6312,0.4413981543053615,0.936353706318006,0.0067578534808685,0.2515626754425156,0.4122331530508919,0.0118621935246749,0.0100400942082587,0.0059087712177403,0.3490081655892724,0.2887969980804183,0.0883300409554051,1.0,0.4275380812356322,0.3581591874893817,0.1240900681983305,0.9545097309768236,0.0,0.5201472760436713,0.0061313553995079,0.0561790697707233,0.8556371642597872,0.0192038120407299,0.0057422702402867,0.0984282247782216,0.0190096627068851,0.0090689721554932,0.0348050458118428,0.4880211693195162,0.0,CCC(=O)CCC1C(C)=CCCC1(C)C,3,1.443721819,CCC(=O)CCC1C(C)=CCCC1(C)C
9666,0.574137011115506,0.7373333264767441,0.0092915536728755,0.2798263090048161,0.4741108786816543,0.0126340903972739,0.0114649269860922,0.0372131100163038,0.3526657789691302,0.2995669413691161,0.0277726847409654,1.0,0.4852127900444271,0.3569777057426331,0.1711543833706607,0.9487321136025896,0.0,0.5358028142805129,0.0084301646881341,0.083424624541052,0.7118494951673243,0.0103605389184842,0.0126508125854233,0.200689840263556,0.0345428495674741,0.0139625960406593,0.0347353341194697,0.4883121455799014,0.062588566923038,CN(CCCO)CCC(c1ccccc1)c1ccccc1,2,2.306294796,CN(CCCO)CCC(c1ccccc1)c1ccccc1
11839,0.4539584629482027,0.9391213489511616,0.0213741364635087,0.240628049121428,0.4717732212920782,0.0594859341227135,0.0087653042220751,0.0239674733221349,0.3491106213991493,0.4131907683559805,0.0947246880397901,1.0,0.5395884451871734,0.3594754860781903,0.1632085312893313,0.9608649392625216,0.0175471154070523,0.4443648731935858,0.0193926114832707,0.0798683376910345,0.8674802134807647,0.0530956688534378,0.0333145391587781,0.1172418960923185,0.0962106536458378,0.0168846787400357,0.0356025312071555,0.4829884617972982,0.0,CC1CCC2C(C)C(=O)OC3OC4(C)CCC1C32OO4,3,1.7044434919999998,CC1CCC2C(C)C(=O)OC3OC4(C)CCC1C32OO4
7377,0.5791927599411848,0.7552034453150607,0.040368970090461,0.2954286409609802,0.4930027256696851,0.0347723115013612,0.0087045436117974,0.0403241610613576,0.3488182099912466,0.5363086516043147,0.0390059038209979,1.0,0.6865980321378625,0.3592783967293368,0.2092408474878959,0.9600295501628808,0.0117614473389553,0.4300522436870793,0.0366264973689409,0.0838023212225456,0.8590199639364203,0.0430403066210836,0.0604371306790721,0.0973978645176966,0.0657977003091809,0.0212133498705123,0.0349174423500598,0.4868437653338653,0.2902310437337992,CC(C)OC(=O)Nc1nc(N2CC=CCC2)cc2nc(=O)on12,3,1.629166217,CC(C)OC(=O)Nc1nc(N2CC=CCC2)cc2nc(=O)on12
10170,0.581596067331265,0.7646223569096482,0.0542488964547991,0.2807968323258494,0.603236370512946,0.0593441834973329,0.0117919855482406,0.0476340944842394,0.3471895722254262,0.440015535718789,0.0664025764791438,1.0,0.6052432979033416,0.357035038359655,0.2208471193858924,0.9490254328343448,0.0347283469507176,0.4150485861179228,0.0492196620031967,0.1352643666318903,0.9952028124979684,0.0701320012963646,0.0631566132563567,0.4668902545833452,0.322498584418719,0.0525173906348798,0.0349654745908968,0.4852838026785339,0.117019899191064,CC1=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC2CN(C(c3ccccc3)c3ccccc3)C2)=C(N)N1,2,2.662636354,CC1=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC2CN(C(c3ccccc3)c3ccccc3)C2)=C(N)N1
2406,0.5737721517693573,0.7132749395760292,0.0279459213365268,0.2834124327798564,0.4529556911858245,0.0362157852837298,0.0106980879190681,0.0367689764879038,0.3472870886738702,0.3500280898096093,0.0486632600608939,1.0,0.5844697256804413,0.3574387996216305,0.1553732197096557,0.950991047394726,0.0060587090966886,0.3831608218553657,0.0253551480756451,0.1102339071953101,0.8556560968192203,0.0103605389184842,0.0312182524226767,0.1261793956886205,0.0297126299247521,0.0060459814369954,0.0348085994325479,0.4880049088376935,0.1287702894369608,CC(=O)Nc1ccc(OC[C@@H](O)CNC(C)C)cc1,2,1.886613037,CC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1
13017,0.5741872387767735,0.7611157692771092,0.0446287535382727,0.1172483030048882,0.4997654053309266,0.0482206709712987,0.1356452102391362,0.0455106214618501,0.3472255125329757,0.4473394451266236,0.02585147835426,1.0,0.766649799457609,0.3572443440652709,0.2659882781006008,0.8493895322261514,0.03497992647577,0.5303623229144367,0.0495788509545446,0.0251673370741379,0.8560078853023186,0.0932516254912574,0.0559827355454914,0.1421516801942001,0.1715436885241941,0.0840249613992311,0.2040017902116728,0.487900912989629,0.157447377659165,N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1,3,1.26459826,NC(C(=O)NC1C(=O)N2C(C(=O)O)=C(Cl)CSC12)c1ccccc1
5431,0.5886765044054789,0.9366236381802612,0.0871553276984896,0.2537017217036436,0.6563021633349796,0.1456350380075184,0.0128142124883471,0.13133131679117,0.3471070699084199,0.4520392852167532,0.1263910577221661,1.0,0.5985821104608959,0.3557088777757484,0.1796852619560772,0.9424537542411277,0.0881245940467481,0.4122059888677958,0.0790754476392305,0.3820506072333641,0.856836001132754,0.0893955383666069,0.1013817665064412,0.40656562100067,0.6483932703849269,0.0333261589171919,0.0348891051104524,0.4878895682240646,0.0891474864105237,COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C,2,2.69920913,COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C
6108,0.4422706580359887,0.7298868063165044,0.0104119242265286,0.3260793023640265,0.4423782098296738,0.0235816948864559,0.0109693415063162,0.0127756549743119,0.3491183605534462,0.4187019990902823,0.0402155468199098,1.0,0.4817984274499101,0.3572673782683457,0.179893224608469,0.9501184924208124,0.0,0.4192259923845769,0.0094466694204486,0.0,0.8565243888518377,0.0051802694592421,0.0125111202536266,0.1335218500287921,0.0224909746425996,0.0069812980203296,0.0348393006453443,0.4879542793818375,0.0,CC(C)=CCC(C)=CCOC(=O)c1ccccc1,3,1.512922642,CC(C)=CCC(C)=CCOC(=O)c1ccccc1
4392,0.575503608774057,0.7375592247327327,0.0133098438211365,0.2892953924753813,0.4268071532616524,0.011719501361781,0.0109449078776338,0.0258725069857828,0.352709133841289,0.3352337098562883,0.0287893285198262,1.0,0.5479554630001725,0.3572462364205945,0.1702688705452812,0.950042983365536,0.0,0.5067589695559931,0.0120759325443149,0.0861669425935053,0.8533598846887477,0.0103605389184842,0.0200835316858373,0.1264517374394621,0.0345428495674741,0.0155848804347312,0.0347525925437107,0.4882402996642114,0.1587874047187049,CCOC(C1=NCCCN1)c1ccccc1,2,2.151533015,CCOC(C1=NCCCN1)c1ccccc1
829,0.5731465227190882,0.9376355424545084,0.0176092163344484,0.0212064453561178,0.2707471917108931,0.0223844605761725,0.1429123744082908,0.014436951364793,0.3502677456307361,0.3863756565329139,9.134120781371808e-05,0.8938377920519516,0.7950400230597419,0.3673270289446089,0.1610510225679288,0.8269965934911409,0.0065931490940592,0.5303775638088248,0.0310267416174278,0.0622072743309023,0.8535436211445867,0.0,0.0301851448024823,,,0.0,0.1748346696949587,0.4882538864011911,0.1498137213460184,COP(N)(=S)OC,1,2.536841639,COP(N)(=S)OC
2124,0.5959612564347998,0.9368248566872664,0.0246679467131178,0.266603087387423,0.4879099922180385,0.0343675026457437,0.0115258914654828,0.0278369569070141,0.3527248520136151,0.3978794310138588,0.046986069655661,1.0,0.6308268229076774,0.3567641492993507,0.2192555422591534,0.947656893136093,0.0057442031551818,0.3764211630632496,0.0223810635584849,0.0235634225427433,0.8558066623119295,0.071635722325548,0.0412237781745306,0.1585906661538335,0.0336417009830163,0.035420048746175,0.0348147306335226,0.4879883619226161,0.1762499172244227,CCC1COC(Cn2cncn2)(c2cc3ccccc3o2)O1,2,2.476150246,CCC1COC(Cn2cncn2)(c2cc3ccccc3o2)O1
3790,0.4440216632563443,0.9690588342300954,0.0852510936479344,0.2271238494596366,0.638387305712352,0.1908265575465507,0.0101773195269124,0.1274647047404289,0.3471181320229581,0.4650848041843871,0.1577732141556093,1.0,0.5758952259179518,0.3586006732870245,0.1925903225402185,0.9565796139717296,0.1295222924188244,0.4060421869809961,0.0773477487832473,0.2078069218298306,0.8578455410123358,0.4875431013926244,0.1011629475145307,0.2580987025436254,0.3044622791416052,0.3233960727892578,0.0349458444148875,0.4878586325640661,0.0,CC=C(C)C(=O)OC1CC(OC(C)=O)C2(C(=O)OC)COC3C2C12COC(O)(C(=O)OC)C2C(C)(C12OC1(C)C1CC2OC2OC=CC21O)C3O,3,1.982705913,CC=C(C)C(=O)OC1CC(OC(C)=O)C2(C(=O)OC)COC3C2C12COC(O)(C(=O)OC)C2C(C)(C12OC1(C)C1CC2OC2OC=CC21O)C3O
3162,0.4423352695780391,0.7393618650572121,0.0344385280785447,0.2568827888710637,0.5411827978726811,0.0614839660782777,0.0110128497756769,0.0462648265174196,0.3490882521854344,0.3903794359487332,0.1418225383964246,1.0,0.4936009478077144,0.357246621592738,0.1486023370958349,0.9500470184784748,0.0181761272900659,0.4110465499294475,0.03124584687775,0.0280895348853616,0.8565491988334243,0.0431480928527931,0.0298807865339409,0.3138293395222435,0.0814506128839517,0.0464604813939145,0.0348449932145922,0.4879260438301692,0.0,CC(C)OC(=O)CCCC=CCC1C(O)CC(O)C1CCC(O)CCc1ccccc1,0,6.937117515,CC(C)OC(=O)CCCC=CCC1C(O)CC(O)C1CCC(O)CCc1ccccc1
3478,0.3450765692543613,0.727958413689237,0.0,0.0537570372607317,0.3203385613453064,0.0,0.1359810679457191,6.257541731269304e-05,0.3530655754008465,0.3008211987459543,9.134120781371808e-05,1.0,0.6731366453016033,0.3574732194241689,0.3404486467179935,0.8698856436849433,0.0065778362766854,0.6168447381580531,0.0048813778488173,0.0232060734928646,0.5750278732606112,0.0051802694592421,0.0179929158778232,0.0392661070671372,,0.0069812980203296,0.2040529869003359,0.7861598116931594,0.0,ClP(Cl)c1ccccc1,1,2.951789067,ClP(Cl)c1ccccc1
1668,0.4397722388447243,0.9379326321760424,0.024026603852016,0.2412449042159531,0.4880523586208241,0.0379022711918217,0.011394883978206,0.0278897284858723,0.3526406938381575,0.3343254749952462,0.0939010434809804,1.0,0.4903609697023267,0.3569430590174784,0.1662384911500914,0.9485304782906644,0.0121174181933772,0.5946297684341789,0.0217991774573013,0.0236892679203112,0.7122623619829908,0.0900402617374435,0.0176844950072748,0.3236597701375641,0.141336270972714,0.0675171773694788,0.0347543173970664,0.4882589993234896,0.0,CCC12CCC3c4ccc(O)cc4CCC3C1CC(O)C2O,3,1.7807641669999998,CCC12CCC3c4ccc(O)cc4CCC3C1CC(O)C2O
2749,0.996523386848631,0.9412295086943572,0.0330449929729408,0.0315777260678709,0.4628170021320625,0.0779098639808973,0.1359127132018034,0.0263843903710036,0.3465222557951454,0.4654680948539235,0.0353776761184156,1.0,0.8058129111177823,0.357270758633469,0.2333448835225018,0.8463993699044169,0.0323859139157049,0.5443520408554803,0.0329915051813006,0.0567212543406513,0.9966179144971984,0.0073260073260073,0.0536194257833723,0.0907304885198843,0.0095048313534425,0.0060459814369954,0.174549958887791,0.4131882505885522,0.061904538359806,O=C(O)CCCNS(=O)(=O)c1cccc(C(F)(F)F)c1,3,1.493109186,O=C(O)CCCNS(=O)(=O)c1cccc(C(F)(F)F)c1
5036,0.5761087981371487,0.7613078464811875,0.0687899602129891,0.1172484724428993,0.533212151821256,0.094699573033617,0.1356452188697556,0.0713100297346448,0.346839320975411,0.4648722399643608,0.016936217706955,1.0,0.7545417047755115,0.3587555657376255,0.2495478653508654,0.8493889673897222,0.0350309446226628,0.374948357685215,0.0715001526553042,0.0495483156015883,0.8568967570893304,0.0950971446077182,0.0817417347302609,0.1378332025846227,0.1855828143076438,0.0813188178519289,0.1745017023944639,0.4876908506644339,0.1717997040458519,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1,3,1.627766165,CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(N)=O)CSC12)c1ccco1
1224,0.4420823765842814,0.9361505659660404,0.0177200657178487,0.0633676802414918,0.4704745058471147,0.0428315567234548,0.1356943278019565,0.0297893000471559,0.3490750547197576,0.3816511411299855,0.0579548632381597,1.0,0.6161389366575836,0.3571299266710193,0.1779587800979875,0.8497749577491741,0.0112770790637369,0.3831220136579005,0.0229773172177223,0.0257235867297421,0.8547310060706078,0.0088432731222457,0.0381836310439607,0.0915856937093806,0.011514283189158,0.0060459814369954,0.2040017879807687,0.4880833978085247,0.0,CC(COc1ccc(C(C)(C)C)cc1)OS(=O)OCCCl,2,1.933805151,CC(COc1ccc(C(C)(C)C)cc1)OS(=O)OCCCl
5517,0.5743305916342105,0.7404708353745968,0.0140857895049387,0.3078777492489331,0.5138778099263416,0.0118621935246749,0.0113112989268432,0.044067282195707,0.3491609096053728,0.3419362656960791,0.0379892600421372,1.0,0.5318466199627667,0.3570288083407045,0.1879238431621557,0.9490223485834725,0.0,0.4758507692591274,0.0127799428889567,0.1923782795052586,0.8556428700456782,0.0417202326625536,0.0275214428894867,0.2224895820657611,0.0339008342338462,0.0299017672387887,0.0348051667116716,0.4880206555922557,0.1566298567172784,O=C1CCc2cc(CCCN3CCN(c4ccccc4)CC3)ccc2N1,2,2.844449837,O=C1CCc2cc(CCCN3CCN(c4ccccc4)CC3)ccc2N1
1753,0.5775997082078341,0.7204751142065067,0.0284882915338783,0.2944592276082712,0.4003844988966396,0.011719501361781,0.0055331074169027,0.0355964440601689,0.3524337514340968,0.4124909136519882,0.0294397524574623,1.0,0.627099607508501,0.362202677506135,0.1507069731861587,0.9744360494197294,0.0,0.4093336257835265,0.0258472369389917,0.0572634389105794,0.8536019352579846,0.0126890169052664,0.0394274416121353,,0.0345428495674741,0.0024334605870882,0.0347572806236499,0.4882208836198395,0.4454838203828074,CNc1nc(NC(C)C)nc(OC)n1,2,1.914788156,CNc1nc(NC(C)C)nc(OC)n1
4546,0.4426711951034563,0.7620613955240002,0.0368415843544013,0.1126271946911196,0.4552854702343937,0.0724315705674597,0.1358737757950817,0.0358129588335349,0.3488888699618077,0.4712995077412831,0.0394734512273189,1.0,0.6345769494906403,0.358906047613804,0.2012395995147006,0.8449930022858153,0.0232638580832858,0.4150002539751127,0.0435696197984949,0.0,0.8568406180037332,0.0387755707306946,0.0433243952050096,0.070216763667748,0.1174785285572153,0.0315626075731999,0.1745125520716779,0.4878635273930919,0.0,CCCOC(=O)c1sc(C(=O)OCCC)c(O)c1O,2,2.459876276,CCCOC(=O)c1sc(C(=O)OCCC)c(O)c1O
6089,0.4426358623155284,0.708695091409903,0.0208238484530572,0.3770917685260476,0.3333441813002484,0.0471633897729119,0.0085783294120679,0.0265055141974393,0.3488204155604946,0.4331664910000113,9.134120781371808e-05,1.0,0.5964067070658906,0.3593533037981585,0.1909326136994999,0.9601411647832836,0.0118500928581839,0.4084062414097662,0.0188933388408972,0.053162224019951,0.8568288719080037,0.0,0.0236608730161651,0.0365114503477506,0.0048356959214902,0.0,0.0348591561064808,0.4878586799269697,0.0,COC(=O)C=CC(=O)OC,2,1.927527686,COC(=O)C=CC(=O)OC
4272,0.5766580663529257,0.7098798871475561,0.0387101882460064,0.3824036828098343,0.2930087862351803,0.0,0.0005925595524494,0.0192358107135341,0.3472862255560933,0.3360153301497724,9.134120781371808e-05,1.0,0.5637337209768397,0.3662423431825082,0.1229272981515807,0.9963999101882158,0.0,0.6359284515300054,0.0351214956627933,0.0308318529378149,0.6066691214320543,0.0,0.0292818043507968,,0.0072535438822354,0.0,0.0177327215264129,0.5352551071726129,0.6889694935542989,CNC(=N)NC(=N)N,2,1.817196636,CNC(=N)NC(=N)N
5880,0.5741570088383454,0.935210420319374,0.0257606049209208,0.2731982606372571,0.4741983314107663,0.0588828911346929,0.0107095643232885,0.0301213559821489,0.3489074314636205,0.4720537244547925,0.0582294114244296,1.0,0.6035552356167951,0.3574375165686276,0.1903470265497261,0.95086343279569,0.0117922654643389,0.4186909124819944,0.023372425064205,0.1195007245589503,0.856780124077038,0.0514704013165773,0.0387411029301095,0.0977775465681849,0.056942298091203,0.0191901754672374,0.0348518712489675,0.487904187719773,0.0620384214574269,CCCC(=O)N(C)C(=O)Oc1cccc2c1OC(C)(C)O2,2,2.467340196,CCCC(=O)N(C)C(=O)Oc1cccc2c1OC(C)(C)O2
11626,0.4435730926653016,0.7646078957587482,0.0208159306399572,0.3170472166353679,0.4304278679536077,0.0335765012061443,0.012041118205352,0.0072497633910528,0.3490487880145514,0.4649015258519692,9.134120781371808e-05,1.0,0.5686047385017109,0.356292488085657,0.2853535994920231,0.9452368351748804,0.0055838759325439,0.3739811537949984,0.0188861550618702,0.0736657273974529,0.8580643263618123,0.0439062827587329,0.0258489949831815,0.1516163275474576,0.1055262482315027,0.0156069193669519,0.0348881380982272,0.4877572260362062,0.0,COc1c2occc2cc2ccc(=O)oc12,2,2.436663136,COc1c2occc2cc2ccc(=O)oc12
10665,0.5771406233616931,0.7278793493079111,0.0237969872721154,0.2771406286771083,0.2786395060815158,0.011719501361781,0.0060168587547554,0.0124033920325368,0.3251889832586753,0.4118902891572186,0.0181052058123334,1.0,0.7156880484790688,0.361608239349557,0.3273398682435113,0.972304459277594,0.0121174181933772,0.5133285268615222,0.0215908478655196,0.0,0.8535095370152491,0.0103605389184842,0.0176815019712733,0.0365114503477506,0.0145070877644708,0.0066230408305998,0.0347536516888176,0.48824337967949,0.3035848711467347,N#CC1OC1C#N,1,2.575524985,N#CC1OC1C#N
1476,0.4421559078637052,0.9378685769662708,0.0140659949721886,0.0244084060727699,0.4438630201711634,0.0336788742236962,0.1391438725731826,0.0124033920325368,0.3515767156075533,0.4591646326832284,0.0674603419301324,0.8591027798145445,0.6098176641304693,0.3572763846305756,0.1738580392013203,0.8419620102434243,0.0067472271147498,0.5415125071742282,0.0253731075232125,0.0251673370741379,0.8546587193678165,0.0063445084526332,0.0330478906039279,0.0600124188530272,0.0093763719393339,0.0069812980203296,0.1745771095419803,0.4881260953564373,0.0,CC(C)OP(=O)(OC(C)C)SCc1ccccc1,2,2.71955576,CC(C)OP(=O)(OC(C)C)SCc1ccccc1
2011,0.5956295387755157,0.7107255203441933,0.0113541439854312,0.3152881743196257,0.2992860974054436,0.0,0.0082189351111375,0.0103709377474063,0.3527108059579172,0.3117900632494574,0.0292568759261472,1.0,0.5267123638910837,0.3596766366779917,0.1475265894118581,0.9621891782144346,0.0,0.5667168026736514,0.0103015391246565,0.0520192371545402,0.7152001465543933,0.0063445084526332,0.0131709706858221,0.0365114503477506,,0.005735721609601,0.0187706676511623,0.5276571398629557,0.3098988332248205,CCCc1ccn[nH]1,2,2.252443215,CCCc1ccn[nH]1
10059,0.6090210544770003,0.7397041095719467,0.0253013717611195,0.1184524963410928,0.4723548861444735,0.0118621935246749,0.1356451920997836,0.0504619785351764,0.3491589990383521,0.336729265243484,0.0747635644296292,1.0,0.619043505746414,0.3604511900904232,0.1546007058876308,0.8493945406562037,0.0,0.4963740654539235,0.0320432463497422,0.1391520303253687,0.8556533848577075,0.0176865462444915,0.0466763185794261,0.1051926629350739,0.0125204055490876,0.0318989059324958,0.1745016988841596,0.4880206352161771,0.3052063311652738,CCN(CCCSc1nnnn1C)C(=O)C1CCCCC1,1,2.794425303,CCN(CCCSc1nnnn1C)C(=O)C1CCCCC1
4686,0.5743012697245458,0.7455973979113186,0.0201745877788554,0.3101395958160844,0.5052531781041867,0.023439002723562,0.0109213197868046,0.0519617886916068,0.3526821745980496,0.3545703033346689,0.0095658209163945,1.0,0.5608992249580207,0.3574340680624106,0.1752559765121773,0.9509759653480256,0.0,0.3776870416426495,0.0183042689606867,0.1680395306758176,0.8537615132754449,0.0313261603072446,0.0338099257679489,0.1678212029874574,0.014756502250536,0.0229747294605829,0.0347649015706527,0.4881801305780417,0.1561183682408246,COc1ccccc1N1CCN(CCCOc2ccc(N)cc2)CC1,1,2.914240146,COc1ccccc1N1CCN(CCCOc2ccc(N)cc2)CC1
12358,0.5751833101211095,0.7495770726532945,0.0153486806943922,0.2807157456664879,0.430319103714426,0.0355504021401366,0.0660272979296343,0.0236184865228783,0.349162538009405,0.405779685612201,0.0379791373534011,1.0,0.6921891765670943,0.3572501684761296,0.2574935281798921,0.9498754611803036,0.0,0.4073139483544581,0.0139257556437563,0.0500623355591832,0.855760417093086,0.054408221816865,0.0329339299741743,0.1275098454683598,0.0853780861166861,0.0259772399766261,0.2040017847132188,0.4877187087050817,0.0872785591873545,CC1CC2Oc3ccc(Cl)cc3C(=O)N2O1,2,2.315133941,CC1CC2Oc3ccc(Cl)cc3C(=O)N2O1
4689,0.9965230311688332,0.9361518284815188,0.0113541439854312,0.22650413555846,0.4278298645993056,0.032587057488373,0.2092551267538163,0.0101390340728975,0.3530514513518746,0.5009834547983011,0.009205005846731,1.0,0.8128971106114149,0.3573617830287652,0.4529128634547715,0.949680571912662,0.0119117249191058,0.572337544096734,0.0103015391246565,0.0391341227807412,0.996616505749868,0.0503355446142821,0.0480672900202549,0.042623743686067,0.1100425340609896,0.0135230294167005,0.5909140131871186,0.4131886508228892,0.1602667219631466,FC(F)(F)c1nc2c(Br)c(Br)c(Br)cc2[nH]1,0,4.769974704,FC(F)(F)c1nc2c(Br)c(Br)c(Br)cc2[nH]1
6165,0.4401388805943462,0.7058057934171371,0.0086145806528236,0.2753884733714532,0.3853931042325714,0.023439002723562,0.0072375263655155,0.0262693781469531,0.3524355930812122,0.3236843735050645,0.0674293429467405,1.0,0.4605344185908996,0.360771496322857,0.105958613495402,0.9672668429960346,0.0,0.4966698945472891,0.0078159515813293,0.0289035036829259,0.853494532760757,0.0051802694592421,0.0128602135009169,0.0737129939587553,0.0036267719411177,0.0074047847574889,0.034763275279207,0.4881905706736388,0.0,CCCCC(CC)COCC1CO1,3,1.386539764,CCCCC(CC)COCC1CO1
12337,0.4404608465587041,0.9376433939230544,0.00730814149132,0.0202689248463946,0.3999574478863706,0.0223844605761725,0.142942233358598,0.0139871358902996,0.3503663568892415,0.3815688499948125,9.134120781371808e-05,0.8979272756607406,0.8049930215770059,0.3574576756974754,0.2898708834724633,0.8264913221084819,0.0064435405345243,0.4277475746838063,0.0216806451033566,0.0822334308705832,0.8537753749080343,0.0161929921688284,0.0372718415218541,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.2040105818717166,0.4882567388075371,0.0,COP(C)(=S)Oc1ccc(Cl)cc1Cl,1,3.2317404030000003,COP(C)(=S)Oc1ccc(Cl)cc1Cl
4153,0.5736025917456027,0.9377110640979498,0.0359983372592489,0.2430064692059508,0.6197647663807281,0.0707450846593678,0.0660252148262218,0.0435746299766254,0.3488669511776759,0.4590962724499527,0.1133175503044632,1.0,0.5582049160837675,0.3569447118315902,0.204995551713942,0.9485432777216471,0.0059250464290919,0.4154328851889404,0.0326610513460605,0.1310150423900738,0.8572280613162052,0.0920508643816725,0.0501612008620997,0.5728987205283474,0.1824026047908319,0.0866443116766127,0.2040017957544111,0.4878617738910051,0.0266146204637219,CC12CCC3c4ccc(OC(=O)c5ccccc5)cc4CCC3C1CCC2OC(=O)COC(=O)CCCc1ccc(NCCCl)cc1,3,1.943319708,CC12CCC3c4ccc(OC(=O)c5ccccc5)cc4CCC3C1CCC2OC(=O)COC(=O)CCCc1ccc(NCCCl)cc1
10397,0.5761955671011394,0.7525501672253935,0.0582790633227102,0.1140741045400811,0.5070149931133058,0.0601893782249793,0.1358800853764638,0.0635098956873493,0.3472182611997981,0.4420706861034871,0.016936217706955,1.0,0.7997779762893572,0.3593159195320714,0.2674252290282017,0.8451085335858418,0.0289828823135057,0.4615706011245558,0.0721071819830821,0.0487038047960944,0.8560684943421444,0.0988376951698503,0.0762264236037672,0.0889763193122639,0.1566586881520548,0.0980915247921845,0.1745175788008341,0.4876964019303683,0.2506546046487144,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1,3,1.583664569,CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=CCSC12)c1csc(N)n1
8392,0.6027279475221821,0.7442084109867082,0.0634375185573744,0.2899523663713638,0.6198948733030146,0.0708877768222617,0.0660689675758376,0.0502875152222918,0.3468507106498507,0.4269317038378137,0.0383550131047673,1.0,0.6847493306988017,0.3566852840600462,0.2579764368763497,0.9472227787842789,0.0352015825430689,0.3774419157145648,0.0575564375639804,0.0,0.8562759062036668,0.0480507682532084,0.0882357084313838,0.4074096041152962,0.2682427275467134,0.0225639099044855,0.2040106004189715,0.4879708574877878,0.1591585765473426,COc1ccccc1NC(=O)C(N=Nc1ccc(-c2ccc(N=NC(C(C)=O)C(=O)Nc3ccccc3OC)c(Cl)c2)cc1Cl)C(C)=O,2,2.297614733,COc1ccccc1NC(=O)C(N=Nc1ccc(-c2ccc(N=NC(C(C)=O)C(=O)Nc3ccccc3OC)c(Cl)c2)cc1Cl)C(C)=O
2152,0.5736680259286941,0.7660081975095272,0.0431956293671687,0.2799481955940694,0.549427368041396,0.0706023924964739,0.0660861940087126,0.0593283132699491,0.348864202336996,0.4308999365613938,0.0292568759261472,1.0,0.6636961064271312,0.3570505603196217,0.2042071725269202,0.9488775538391724,0.0177241211403831,0.4094875915277758,0.0391911064815646,0.053554882552668,0.8568983614525726,0.029131413609085,0.0618253099448377,0.2376429387888,0.2724869961466239,0.0091629536516826,0.2040106159459379,0.4878610734311199,0.073494260214388,CCOC(=O)C1=C(COCCOCCN)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl,1,3.554328795,CCOC(=O)C1=C(COCCOCCN)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl
2638,0.5764683350852964,0.9375380746917958,0.0565648567865555,0.1189944670419081,0.6144882645935772,0.0948251913296231,0.1357405455593525,0.0934516578853335,0.3488818909437605,0.4972830052885093,0.0489479309358998,1.0,0.719701635729756,0.3568695556734978,0.2166178314805566,0.8489324365521326,0.0295670907628313,0.4617817184753733,0.0876708392449847,0.1470166796715709,0.8578006400526739,0.0176865462444915,0.1159460246103697,0.1922109110408636,0.0791342370487742,0.012091962873991,0.1745293809431003,0.4875996960768392,0.1633717431268243,CS/C(C)=N/OC(=O)N(C)SN(C)C(=O)Oc1ccc(C(C)(C)c2ccc(OC(=O)N(C)SN(C)C(=O)O/N=C(\C)SC)cc2)cc1,2,3.156,CSC(C)=NOC(=O)N(C)SN(C)C(=O)Oc1ccc(C(C)(C)c2ccc(OC(=O)N(C)SN(C)C(=O)ON=C(C)SC)cc2)cc1
13024,0.4422702253456863,0.711098432711906,0.0104119242265286,0.3142835635339793,0.4179990307870833,0.0235816948864559,0.0098423710429986,0.0127756549743119,0.3490951341162277,0.4120991048257574,0.0599066018296624,1.0,0.4718317521035913,0.3583754937211065,0.1424842406038907,0.9555644913298504,0.0,0.418628890234713,0.0094466694204486,0.0265811120099755,0.8565200966011262,0.0,0.0123434967893648,0.0889099048118662,0.0086357123918685,0.0,0.0348392892321169,0.4879543085922296,0.0,CC=CC(=O)OC/C=C(\C)CCC=C(C)C,2,1.6480241569999998,CC=CC(=O)OCC=C(C)CCC=C(C)C
7085,0.995814903095779,0.7409985169959643,0.0103010748431283,0.2750683463987718,0.3772658624433798,0.0217247049922487,0.0110587652620979,0.006170181927118,0.3543467891362166,0.3819171127260782,0.0272134656796896,1.0,0.6156990018455409,0.3572189866263586,0.2199486826240934,0.9499028521634564,0.0115481791963448,0.6219610583474798,0.0093460965140712,0.0523209873756009,0.9953741837460144,0.0511046422568989,0.0173596741945118,0.1306095214473033,0.0654095241471157,0.0468419940569563,0.0608380784164421,0.4132060853418285,0.0893753486207764,NC1CC1c1ccc(F)c(F)c1,0,3.529363614,NC1CC1c1ccc(F)c(F)c1
11051,0.5746764040121273,0.9364023408082512,0.0,0.2614433594225351,0.3773753069170923,0.0,0.0660272535848603,0.0209273441120488,0.3541608615364725,0.3780442580250219,0.0095658209163945,1.0,0.5419926743607152,0.3572291181378164,0.1931204857528375,0.9498658798864608,0.0,0.5415850996875036,0.0,0.1009399667005905,0.5971057311117292,0.0515660846578115,0.0132651379005881,0.1103420849097584,0.0239506741958061,0.0481508105274688,0.2040017829585029,0.5354331703887264,0.1159980021924366,C[N+]1(C)CCc2cc(Cl)ccc21,1,2.611369215,C[N+]1(C)CCc2cc(Cl)ccc21
8167,0.3445403556853936,0.504191199226091,0.0,0.1180119892061541,0.2363822512865371,0.0,0.1356450209842676,0.0176375302362069,0.3524214291955359,0.2207656068469154,0.0103079165089854,1.0,0.5734579813760039,0.3637785259462889,0.1602160885784587,0.8493929777700487,0.0,0.6844685335486176,0.0090874804691007,0.0508909238038801,0.2996144523582274,0.0,0.0119094021417303,,,0.0,0.2040017819214518,0.7962057883481264,0.0,CCSCCCl,1,2.694242962,CCSCCCl
635,0.4423061372712074,0.7078187295416714,0.0104119242265286,0.2982069544328446,0.4479738259867653,0.0235816948864559,0.0073385007908666,0.013284044807376,0.3490242024451869,0.3896786282041915,0.1429506324291177,1.0,0.4346740174995199,0.3609193872871124,0.1021585121310915,0.9680038568689976,0.0,0.4054664931908279,0.0094466694204486,0.0280895348853616,0.8565149460716628,0.0,0.0118543207023692,0.0298919596647485,,0.0,0.0348406369485714,0.487950402622171,0.0,CCCCCCCCCCCCCCCC(=O)OC,2,1.992607636,CCCCCCCCCCCCCCCC(=O)OC
514,0.4423350072054288,0.9581209602872736,0.0171697777073972,0.2376264597076866,0.5118530474651314,0.0354438884111308,0.0109226926363426,0.0176050711086115,0.348870412476791,0.3927424115231325,0.1045851661884732,1.0,0.4860848152846812,0.3574907467492479,0.1773771503278935,0.9512093140589772,0.0,0.4137449036644525,0.0155780248199565,0.0798683376910345,0.8566659588146024,0.1238859476587376,0.0184958895603332,0.2626771884646723,0.063302848090061,0.0957179023423384,0.0348439584072456,0.4879130732912824,0.0,CC12CCC(=O)C=C1C=CC1C2CCC2(C)C1CCC21CCC(=O)O1,3,1.657008658,CC12CCC(=O)C=C1C=CC1C2CCC2(C)C1CCC21CCC(=O)O1
11930,0.5747125104937718,0.7106917337773564,0.005103030542964,0.2919558575858065,0.2985561108916494,0.0,0.0660243933089147,0.0051008047451051,0.3527269728762421,0.3106850276869027,0.0087677967453481,1.0,0.6202473878658852,0.3583612447160951,0.2534732064903111,0.9556541730026366,0.0,0.5362863999533695,0.0046299455828738,0.0799429573668076,0.713636010943557,0.0063445084526332,0.0123387613282225,0.0451049125951579,,0.0054076901935295,0.2040017804652333,0.5354242668285718,0.1553648666829759,ClCc1cccnc1,1,2.60607509,ClCc1cccnc1
3090,0.9958090889973,0.9590728399764304,0.0319364991389378,0.2353731380929161,0.5632599336472466,0.0816648773253284,0.0108592807738571,0.0477698858621259,0.3488694698380746,0.3958329203800304,0.1242830430159804,1.0,0.5619275467487518,0.3575751294789566,0.1733728470513535,0.9515816203538628,0.0462341405512088,0.4193783443663385,0.0289757727052315,0.1035576056113457,0.9952905155893186,0.0966607372037463,0.0420373991230249,0.2942420136775982,0.1734351884773249,0.075099669746272,0.0608378290044578,0.4132079073738018,0.0,CCCCC(=O)OCC(=O)C1C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,2,2.188589222,CCCCC(=O)OCC(=O)C1C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C
9325,0.5742996275566938,0.7498890106890453,0.0062194421900671,0.2980242251242575,0.4949494922703967,0.011719501361781,0.0660274990210968,0.0435574378557857,0.3545089495882886,0.3654093947552785,9.134120781371808e-05,1.0,0.5850444667442493,0.3568449721904139,0.2313304013168088,0.9480570173199956,0.0,0.4131881658080588,0.0056428584256748,0.2101003392512408,0.8539616253868033,0.0384008452888707,0.0273656219412313,0.2946489800922922,0.0940485987990575,0.0221647215388346,0.2040017872553795,0.4882401874576565,0.1186447832879789,CN1CCN(C2=Cc3ccccc3Oc3ccc(Cl)cc32)CC1,1,3.150705948,CN1CCN(C2=Cc3ccccc3Oc3ccc(Cl)cc32)CC1
11650,0.5740456769373019,0.9361164779511528,0.0173004216235475,0.2682053497095476,0.353263156349361,0.0252681807945478,0.0067864482741335,0.0475288508088996,0.3524242017856655,0.2616298998461009,0.0389142321660431,1.0,0.5260209583796367,0.3610507032297385,0.0920608183189142,0.9688047788279448,0.0,0.5423175787791892,0.0156965571739013,0.0814948914008186,0.7128417376350725,0.0,0.0183938920264901,,,0.0,0.0347445220747767,0.4882608549198957,0.1203971469279703,CC(C)(C)N(CCO)CCO,2,1.773396618,CC(C)(C)N(CCO)CCO
3918,0.5746749696987152,0.93520808735988,0.00365407074566,0.1139314127149072,0.4772236646360818,0.022810995195165,0.1359149697971,0.0454327655653287,0.3526252149801873,0.3819486915307738,0.0185727532186544,1.0,0.5775915481486631,0.3576632273974101,0.201494779947467,0.8449925737261818,0.0,0.4972801315649813,0.0236023059930676,0.1262468190571255,0.8533469427684172,0.0339330617552781,0.0271109471831558,0.2043764128934664,0.0746524587900865,0.0367581039743985,0.1745215256632939,0.4882212202076368,0.0662589741072227,COC1CC(=C(c2cccs2)c2cccs2)C[N+](C)(C)C1,2,2.4219712980000003,COC1CC(=C(c2cccs2)c2cccs2)C[N+](C)(C)C1
7807,0.5765878732223106,0.7395871268529265,0.0106652942457293,0.3270460125871025,0.3400692765580169,0.0117035302354748,0.0098706458885232,6.257541731269304e-05,0.3526580684379691,0.4166179886220859,0.029998971518738,1.0,0.5601210081160086,0.358177487958134,0.1718322599299265,0.9548107577963426,0.0,0.2508917883184928,0.0096765503493112,0.0811672995092941,0.9951923255409296,0.0161929921688284,0.0127653207362929,0.0669622951843079,0.0048356959214902,0.0052359735152472,0.0347619701647669,0.4876997483848477,0.1307377591434541,CCc1ccc(C)[n+]([O-])c1,2,1.845,CCc1ccc(C)[n+]([O-])c1
12116,0.5732554840861674,0.7538531779095909,0.0170589283239969,0.2832139724264778,0.4502844945686084,0.0118621935246749,0.0120480634527022,0.006034055035829,0.3473814599000113,0.3616058066227646,0.0088237253238037,1.0,0.5213498483355471,0.3568584540085529,0.2539710204854964,0.9481486451482396,0.0,0.5550858395483195,0.0154774519135791,0.0,0.8556418956007569,0.0216396650564988,0.0114452630569667,0.2740421355286073,0.1197533709790306,0.012091962873991,0.0348051692923997,0.4880206934155164,0.0598432846820075,NC(=O)C1c2ccccc2C=Cc2ccccc21,2,2.116323581,NC(=O)C1c2ccccc2C=Cc2ccccc21
9161,0.5772160651917757,0.9378653781183626,0.0212672459866584,0.0212423063883042,0.4655785231748013,0.044767307479164,0.1429066760382297,0.0186329654429408,0.3516402741914627,0.4710576918126165,0.0205244918101572,0.8715327950666867,0.7145437198687637,0.3571667541156482,0.2254020766639325,0.8269888147669585,0.006668792743928,0.4554010481456226,0.034345647527882,0.0759908761528482,0.8573066438645924,0.0215322900275122,0.0466125705173901,0.1040806954797209,0.0239506741958061,0.0121907573668264,0.1748346643162843,0.4868964223380092,0.0638937578187725,CCOP(=S)(OCC)Oc1cc(-c2ccccc2)on1,1,3.240708682,CCOP(=S)(OCC)Oc1cc(-c2ccccc2)on1
9031,0.4435244946583927,0.7543675004872755,0.0199687246382549,0.3240000174884019,0.3906846472729502,0.0235625903194555,0.0117421762551632,0.0052246875684245,0.3490464414045211,0.4574229847310137,0.0103079165089854,1.0,0.5615977080979124,0.3565307563308135,0.2581272890138672,0.9463872772367272,0.0055838759325439,0.4061493893301218,0.0181174907059858,0.0766411871666758,0.8580150336209669,0.0303398809217859,0.0184729693661153,0.1265682497800146,0.0668855020008918,0.0084423393700178,0.0348847295408155,0.4877737415543639,0.0,Cc1cc(=O)oc2cc(O)ccc12,2,1.66047369,Cc1cc(=O)oc2cc(O)ccc12
12445,0.5740644765707514,0.9352104339684504,0.0257606049209208,0.2731983881504491,0.4742911006241416,0.0588828911346929,0.010713798111515,0.0296129661490849,0.3417464964456556,0.4726078374096661,0.0392804520072678,1.0,0.6124312980208882,0.357437516569999,0.2078470879058904,0.9508634328157388,0.0176556469590065,0.4186912941124565,0.023372425064205,0.1195007245589503,0.856780190520635,0.0514704013165773,0.0388928587652585,0.1002494056862696,0.056942298091203,0.0191901754672374,0.0348518743193821,0.4879041828408605,0.0638189904407704,C=CCN(C(C)=O)C(=O)Oc1cccc2c1OC(C)(C)O2,2,2.464344957,C=CCN(C(C)=O)C(=O)Oc1cccc2c1OC(C)(C)O2
4496,0.5958561921957692,0.9378600292971718,0.0278786199251766,0.024409268498361,0.4337459819089495,0.0336788742236962,0.1391437711906914,0.0233071174122857,0.3490405586190883,0.4613625089598857,0.0291962032545843,0.8541948952941802,0.7655720974939394,0.3592232246368566,0.1973382188070483,0.8419723379078433,0.0067472271147498,0.4921568797553517,0.0379052100357392,0.0536485676304989,0.85575206717662,0.0125062767852494,0.0527804185869803,0.0281700780688232,,0.0041887788121977,0.1745771093356725,0.4879741965807539,0.1551378775083084,CCOP(=O)(OCC)SCn1ncccc1=O,0,5.143436392,CCOP(=O)(OCC)SCn1ncccc1=O
13004,0.4399646382107851,0.7404772534247235,0.032035471802688,0.2664121327179011,0.4810349412211138,0.0505363615890956,0.0112722263903813,0.02071102402176,0.3543467884764212,0.3879244479979689,0.0394734512273189,1.0,0.5229617076568743,0.3571980169360751,0.1879551768177849,0.9497304002868552,0.0,0.6201338988030638,0.0290655699430685,0.0,0.713009050778783,0.0323859843376568,0.0233415213464224,0.2463483278194928,0.1015311687921176,0.0104719470304945,0.0347641637940538,0.4882579967420553,0.0,C[C@@H](Cc1ccc(O)c(O)c1)[C@H](C)Cc1ccc(O)c(O)c1,2,2.179508704,CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1
5847,0.1253422283846352,0.7042508192628429,0.0,0.2778942797660231,0.273497521298272,0.0,0.0076119918814369,6.257541731269304e-05,0.3548459915638073,0.1983820360505511,0.0576803150518898,1.0,0.3578440242395344,0.3603964259897671,0.0947694261449322,0.9654528876485968,0.0,0.707241819152985,0.0,0.0,0.4299239170721725,0.0089724899003046,0.0,0.0392661070671372,,0.0222143542724669,0.001882651357793,0.7908562823425398,0.0,CC1CCCCC1,2,1.486912859,CC1CCCCC1
9274,0.5771390552157578,0.7042523856976058,0.0188364773649517,0.1184751947170112,0.3138858754230305,0.0,0.135686738419115,0.0106384278783622,0.325077399644067,0.3283577126616983,0.0070400563572883,1.0,0.8529071077525663,0.3640959429169981,0.3893715936449983,0.8490819720617951,0.0,0.5290523518850525,0.0352651712433325,0.0251673370741379,0.7232329738755023,0.0,0.0297786883930484,0.0213118718430335,,0.0,0.2040017883400255,0.5348320823455246,0.2365405144196221,N#CSCC(Cl)SC#N,1,3.2608231310000004,N#CSCC(Cl)SC#N
10126,0.5742539054407823,0.7456148492506834,0.0129772956709356,0.2735920771082772,0.5059563537023227,0.0235816948864559,0.0107177308263494,0.0441300839935137,0.3491532579857913,0.3527786746038422,0.0766292744690516,1.0,0.5211908356171535,0.3574381588489518,0.1515525668286122,0.9509890288559212,0.0,0.3821164654394821,0.0117742138251827,0.1426164127065205,0.855665839093059,0.0242137948171418,0.0273500074608322,0.2029586714868591,0.020159000138668,0.0391431022960544,0.034806901201623,0.4880099467081031,0.1119500089153473,CCOc1ccccc1N1CCN(C(=O)CCC2CCCCC2)CC1,2,2.153013827,CCOc1ccccc1N1CCN(C(=O)CCC2CCCCC2)CC1
8025,0.5815817021902803,0.7361540594963325,0.0446168768186226,0.2633039584582726,0.4629219802414244,0.0493111680436438,0.0662859944365511,0.0390104981568473,0.3472386127500423,0.422065148257438,0.0251498699312757,1.0,0.7710489135745812,0.3572238292096412,0.2494229452734344,0.9499642903864042,0.0341642498417098,0.5243723758666413,0.0404805948169034,0.0530777646239325,0.9952013538389626,0.0084593446035109,0.053263786646065,0.1347426296868709,0.0744656605843202,0.0060459814369954,0.2040149880004079,0.4852853144276262,0.1249838449778069,O=C(NC(CO)C(O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl,2,2.007636239,O=C(NC(CO)C(O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl
703,0.1417023171822728,0.9583171776333662,0.0,0.2449994027452956,0.4475711759406758,0.0,0.0115466387660779,6.257541731269304e-05,0.3537372462365649,0.2976789281058815,0.0569382194592989,1.0,0.3868670559123147,0.3569733281267386,0.1776926740217477,0.9487104951596748,0.0,0.5924484911796877,0.0,0.0,0.5941232093776322,0.0089724899003046,0.0,0.092464460109048,0.0048356959214902,0.0139625960406593,0.0028557958927827,0.7853762660027634,0.0,CC(C)(c1ccccc1)C(C)(C)c1ccccc1,2,1.723949871,CC(C)(c1ccccc1)C(C)(C)c1ccccc1
4665,0.5766195260594589,0.7571585540908882,0.0400680931926601,0.3188233842459574,0.513931573703462,0.023439002723562,0.0110640673694986,0.0281134430655694,0.3524256199953601,0.3920316502517922,0.029998971518738,1.0,0.610438739564947,0.3571761402598699,0.1995639069184304,0.9496799773097698,0.0,0.3819820753767187,0.0363535137659165,0.1337573396704008,0.853773819457438,0.0378326572253272,0.0455636700568152,0.2406142510865166,0.0983885863805949,0.0130837603804245,0.034762401523482,0.4881905426321106,0.2342643636473619,CCOc1cc(Cc2cnc(N)nc2N)cc(OCC)c1-n1cccc1,2,2.3963161,CCOc1cc(Cc2cnc(N)nc2N)cc(OCC)c1-n1cccc1
9224,0.5741223259254478,0.7439362714435525,0.0379817494408044,0.2831595615971903,0.548781339654708,0.0599401723330797,0.0113702074679872,0.0532195931352104,0.3472191703279929,0.4245800912705991,0.085351069117711,1.0,0.5797938953590127,0.3570472963522874,0.1946614746690089,0.9490824179047888,0.0298412253449769,0.4114394738199788,0.0344605879923133,0.0567212543406513,0.8566584847386531,0.0292516363857809,0.0437601065436959,0.3236958412265011,0.1381433951035872,0.020052075082414,0.0348633756022074,0.4878636102391687,0.0833866488782075,CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1Cc2ccccc2CC1C(=O)O,2,2.09286744,CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1Cc2ccccc2CC1C(=O)O
5144,0.4413924593237015,0.7156393199835398,0.0067578534808685,0.3027688304664689,0.4223449287273338,0.0118621935246749,0.0112619030626854,0.0064171610508044,0.3418374581363281,0.3436629766019272,0.0576803150518898,1.0,0.444621271156684,0.3570197326460851,0.1660207159298356,0.9489304384565096,0.0,0.5391052877417777,0.0061313553995079,0.0,0.8546120561318081,0.0063445084526332,0.0057670969627751,0.1199047258259004,0.0072535438822354,0.0069812980203296,0.0348049668955681,0.4880212130609356,0.0,CCCCCC/C(C=O)=C\c1ccccc1,2,1.844,CCCCCCC(C=O)=Cc1ccccc1
5225,0.4399564786287853,0.7381872504313832,0.032035471802688,0.2268444927376992,0.3686470853775571,0.0505363615890956,0.2092159288825663,0.0561688730271046,0.3524252994539281,0.3430038609370628,0.0361190704168532,1.0,0.6739850956327992,0.3613841538501383,0.190349779744424,0.9697263240371996,0.0242348363867545,0.689075978915944,0.0290655699430685,0.0466356948925825,0.7118466959206253,0.0,0.034179012472321,0.0466574788514509,0.0575264994862477,0.0,0.5909052746041407,0.4882578438330558,0.0,O[C@H](CBr)[C@H](O)[C@H](O)[C@@H](O)CBr,2,2.489,OC(CBr)C(O)C(O)C(O)CBr
2166,0.5773084110123448,0.776904676543889,0.0337655139650428,0.3154587757615198,0.5274850425635852,0.0126340903972739,0.0109570003639969,0.055593387644991,0.3488936293978283,0.47130788355573,0.0294397524574623,1.0,0.6149174420746409,0.3572485900544032,0.1830765753414775,0.9500606140094542,0.0,0.4688116508735663,0.0306352256604586,0.1756483991268606,0.8559175699875669,0.0594392239567466,0.0532223417978097,0.1874868060325907,0.086051131112037,0.0225514199521634,0.0348178328233337,0.4879707572135402,0.2404705601209811,CCN(CCO)CCn1c(Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C,2,2.529464606,CCN(CCO)CCn1c(Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
6134,0.5741465398146228,0.9398513882015408,0.0295651141154813,0.0319674613827806,0.511182596027507,0.0439527021689362,0.1359164141121799,0.0436548884327536,0.3456781999378661,0.4307343086309651,0.1429506324291177,1.0,0.5389608673748053,0.3591371984286575,0.1229203152210962,0.8462607596250494,0.0157533065572569,0.4940826110607066,0.0298342342989529,0.0875531072784663,0.855729411664189,0.0,0.0364282764817627,0.0382729157614603,,0.0,0.174551694467921,0.4879044022579665,0.0482745218222444,CCCCCCCCC=CCCCCCCCC(=O)N(C)CCS(=O)(=O)O,2,2.375533441,CCCCCCCCC=CCCCCCCCC(=O)N(C)CCS(=O)(=O)O
10495,0.5749733723941504,0.9389184187973898,0.0330133217205407,0.2569007885191629,0.5950247977374815,0.0363584774466237,0.0122442397354474,0.0393217370825067,0.3489249390289363,0.3817707272913255,0.0083561779174827,1.0,0.5558068083818145,0.3567999776734176,0.259171981784861,0.9478892333106818,0.0231816071872899,0.5207512273244402,0.0299527666528977,0.1612110049080035,0.8558489536721836,0.1517093791681481,0.038497710786478,0.6407247940338903,0.4126901670679685,0.1095893784085246,0.0348173408534936,0.4879716182367952,0.0968265483461023,CN1C(=O)C2C3C=C(C(O)(c4ccccc4)c4ccccn4)C(/C3=C(\c3ccccc3)c3ccccn3)C2C1=O,0,4.641,CN1C(=O)C2C3C=C(C(O)(c4ccccc4)c4ccccn4)C(C3=C(c3ccccc3)c3ccccn3)C2C1=O
3937,0.574084450995364,0.941015397663947,0.0318573210079376,0.0319092023595607,0.4772663263380724,0.0326887160952503,0.1359210770516029,0.025604332034552,0.3457217883796655,0.4230418891595603,0.073260067492442,1.0,0.7165703456551301,0.3570691497624182,0.223400922587841,0.8463196441263455,0.0099489743934044,0.5075421421732426,0.031913938327257,0.0794020542574952,0.8557334475420595,0.0529075565294653,0.0433351333720731,0.1943983163747197,0.0922620458151099,0.0451630800316077,0.2040017890280743,0.4879326773552255,0.1175047108957995,NS(=O)(=O)c1cc2c(cc1Cl)CN(C1CCCCC1)C2=O,3,1.738808295,NS(=O)(=O)c1cc2c(cc1Cl)CN(C1CCCCC1)C2=O
9727,0.5755042732321141,0.9356429648258152,0.0133098438211365,0.2537936974497466,0.4745960799253191,0.011719501361781,0.0660274373835548,0.0258725069857828,0.3524300268348432,0.3406488919805769,0.0586969588307505,1.0,0.5633505679396332,0.3572437974199421,0.1679504110057042,0.9499001946766502,0.0,0.5068245365026165,0.0120759325443149,0.1318290111876381,0.8533601574232673,0.0241911731910711,0.0260761809560096,0.1495316365395063,0.0456588129002588,0.0121296329047162,0.204001786482032,0.4882402609122835,0.1220448251462899,CCOC(C1=NCC(CC)(CC)CN1)c1cccc(Cl)c1,1,3.448359139,CCOC(C1=NCC(CC)(CC)CN1)c1cccc(Cl)c1
7966,0.4428156664098042,0.9378655309664494,0.0177200657178487,0.0307390108122066,0.4804232227402293,0.0448711045117825,0.2092173018411431,0.0471820386726022,0.3515788546425298,0.5251250146208835,0.0525789869778074,0.8315420415478019,0.7632616503194006,0.3603565169081794,0.227747700119813,0.869821387260136,0.007764696462892,0.5526482767760471,0.0196009410750525,0.0958827348695416,0.855053372480554,0.01366484520812,0.0621756061860572,0.12042787037554,0.0426752498792811,0.0148095695149779,0.590905279959387,0.488106910645069,0.0,O=P(OCCCl)(OCCCl)OC1CCC(C(Br)CBr)CC1Cl,2,2.126,O=P(OCCCl)(OCCCl)OC1CCC(C(Br)CBr)CC1Cl
9896,0.576966313499711,0.9378645272381028,0.0167263801737959,0.0157052397712296,0.4445112569421948,0.0223844605761725,0.1437062661712664,0.0134201716986649,0.3253613506765599,0.3797107145749796,0.0282712311306783,0.8888539621396663,0.7100728336079448,0.357245527409107,0.2269314733195445,0.8234991397248953,0.0056513233957859,0.5082577747027706,0.0393132307250228,0.0,0.8535574494195463,0.0051802694592421,0.0387240768284256,0.0853521501553044,0.0145070877644708,0.0069812980203296,0.1749161542570831,0.4882729346874201,0.0604436192524494,CCOP(=S)(OCC)SC(C#N)c1ccccc1,1,3.479104341,CCOP(=S)(OCC)SC(C#N)c1ccccc1
7828,0.5760706863134015,0.935204561111248,0.0237217680476652,0.2710518961351005,0.3666440966162777,0.0355504021401366,0.0066196203205686,0.0324779800329768,0.3490066119396454,0.4817594508316739,0.0287893285198262,1.0,0.6370127312312616,0.3611821524478396,0.1356622778364584,0.9693498730286512,0.0116075846498494,0.4952734543802729,0.0215226019647635,0.061935490103266,0.8568527725642197,0.0,0.0309379726547401,0.0043029156886417,,0.0,0.034848712005154,0.4876693693031869,0.1981957514610666,CNC(=O)O/N=C/C(C)(C)OC,0,4.065,CNC(=O)ON=CC(C)(C)OC
8447,0.5740450863772291,0.7259059803386244,0.0116946099487321,0.2746548946725936,0.4560225734925993,0.0235816948864559,0.0073329219977649,0.036560109782323,0.3491217394086538,0.3905624706428598,0.1142425224283692,1.0,0.4968191009155901,0.3607738777890587,0.1226919919239623,0.967305525821432,0.0,0.4119325791529042,0.0106104416228156,0.0545211208581261,0.8565473529458405,0.0145902112202397,0.0199375894256943,0.1379396636529384,0.0252452654658065,0.0353451091397897,0.0348393197621734,0.48795420203132,0.0733640348531747,CC(C)CC(=O)OC1CCC(N2CCCCC2)CC1,2,2.245338928,CC(C)CC(=O)OC1CCC(N2CCCCC2)CC1
11060,0.5736018119201802,0.7423745745178882,0.004762564579663,0.1188488605136994,0.4061024372214106,0.0,0.1356457139783503,6.257541731269304e-05,0.6253477272943005,0.3284249801518277,0.0145387629168595,1.0,0.5505208826029978,0.3574217734705772,0.2881584373501002,0.8492512505377933,0.0,0.5922375514240539,0.0134085235538154,0.0428331020364347,0.6004098906079266,0.0345351297282807,0.0138604148172679,0.1526194937613612,0.0479013483916122,0.0204223457261661,0.1745016964958168,0.5356918609341882,0.0931773471988026,c1ccc2c(c1)Nc1ccccc1S2,2,1.687311518,c1ccc2c(c1)Nc1ccccc1S2
12252,0.4422713896697252,0.7078321526708674,0.0104119242265286,0.3058415386727266,0.4898979695489008,0.0235816948864559,0.0098482660397638,0.0127756549743119,0.3491235651950775,0.3899173126095977,0.1152692888959659,1.0,0.4428655862089076,0.3585128924547616,0.1328862608143506,0.956240437539486,0.0,0.4098391887885388,0.0094466694204486,0.0280895348853616,0.8565186522369304,0.0,0.0121549821819976,0.0348242140038677,,0.0,0.0348393282571142,0.4879541955218381,0.0,CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC,3,1.521784793,CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC
12377,0.4423349250532833,0.9381465542270572,0.0171697777073972,0.2415993503798953,0.5355616393362591,0.0354438884111308,0.0104284268917447,0.0181134609416756,0.3488703706174166,0.3904437208101152,0.1629162356251402,1.0,0.4610948733432228,0.3579713457284971,0.1444870365833038,0.9535401723928956,0.0,0.41254158221666,0.0155780248199565,0.0798683376910345,0.8566059473113861,0.0837482488758132,0.0185147764964151,0.306445524945258,0.0872261808612092,0.0762350189769111,0.0348439710133674,0.4879130568986055,0.0,CCCCCCC(=O)OC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C,2,2.602714197,CCCCCCC(=O)OC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C
5567,0.5741390662502643,0.7482552465961549,0.0246639878065678,0.2606429681254008,0.4864028418308067,0.0479352866455109,0.0110045294790074,0.0607418366893351,0.3491444330474272,0.4080233068031799,0.0726240029423552,1.0,0.5764028321536766,0.3572155338495866,0.1901447835468668,0.9498888794639236,0.0058740282821991,0.4129365340399699,0.0223774716689714,0.1090422417162523,0.8565671324716283,0.1470709725613196,0.0323272265931889,0.2049823225075828,0.1401111639669332,0.1274016841698901,0.0348432729327436,0.4879313171237948,0.0613244652721858,CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12,2,2.378151731,CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12
4185,0.9969804933521332,0.960305640241102,0.0402897919594607,0.0300110070713941,0.5190732020894824,0.0860006375473215,0.1359641600706411,0.0240272350748446,0.3253452720029119,0.5613483596433396,0.0245567365447023,1.0,0.9434188713276938,0.3572463371698554,0.3734270000947332,0.8450921870288598,0.0587861406094765,0.5127154858422055,0.0395646629909663,0.0,0.9970787196294316,0.0527332267912372,0.0900965533244249,0.0990790587602909,0.1192486314362752,0.019781759761931,0.2040105904880029,0.4130334378753048,0.1813211429974488,N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1S(=O)(=O)C(F)(F)F,1,3.39142512,N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1S(=O)(=O)C(F)(F)F
3697,0.4396158296477672,0.7242508414439153,0.016017735901344,0.2745348303009411,0.2406707098182033,0.0252681807945478,0.0061057091933139,0.0227276163347605,0.352224701796586,0.2874849124999726,0.0385383564146769,1.0,0.5061179535012578,0.3617086697216231,0.089630327803794,0.9716568823220916,0.0121174181933772,0.687120605000005,0.0145327849715342,0.0,0.7115025742064187,0.0,0.0110489343368118,,0.0145070877644708,0.0,0.0347451813171659,0.4882589925782525,0.0,CC(O)C(C)O,3,1.158881322,CC(O)C(C)O
8979,0.4394214695768097,0.7042267289127924,0.008008867950672,0.221845866857048,0.2393144360165433,0.0126340903972739,0.2092170736300429,0.0221713116509328,0.3524658694710766,0.271538566373169,0.0072142556048614,1.0,0.6739850956327992,0.3627255165900348,0.2369774386856101,0.9747087616013256,0.0,0.7000159198225474,0.0072663924857671,0.0444355614100573,0.7110141757150032,0.0,0.0167948324607754,0.0258174941318504,,0.0,0.5909052752706486,0.4883123225193295,0.0,OCC(Br)CBr,2,2.505086201,OCC(Br)CBr
6314,0.4395839546185505,0.9356371674861738,0.016017735901344,0.2257602948116202,0.3177786891312647,0.0252681807945478,0.2092159238794231,0.0345206117757848,0.3524658694710763,0.2902293910780408,9.134120781371808e-05,1.0,0.653881489304972,0.3608055423116871,0.1948908434671089,0.9667037315734572,0.0,0.6931350050278144,0.0145327849715342,0.0703249628128937,0.7111718407684191,0.0,0.0226588346975709,,,0.0,0.5909052738010565,0.4882608856720061,0.0,OCC(CO)(CBr)CBr,2,2.093921026,OCC(CO)(CBr)CBr
11359,0.5747139912225234,0.7107023486984454,0.013111898493636,0.3170764853087638,0.3198848875664945,0.0126340903972739,0.009460935788181,0.016941715036893,0.3527105894430303,0.3037331842825382,0.0095658209163945,1.0,0.581879454895872,0.3585310319608494,0.1846760655607588,0.956565039167424,0.0,0.5290027421335992,0.011896338068641,0.1090122757228278,0.7151779335064962,0.0063445084526332,0.0123690487958795,0.0456037057445697,,0.0054076901935295,0.0347353042950741,0.4883122453457814,0.1393999189144803,OCCc1ccccn1,2,1.397252903,OCCc1ccccn1
10836,0.5778598940398412,0.7200061769260142,0.0406738058948118,0.2877101863715404,0.3763173066045824,0.0,0.007064783090024,0.0212848699104953,0.3545202965712819,0.3792867829679995,0.0279555612722805,1.0,0.5999106173045115,0.3640095641864916,0.1811872695524177,0.9833404589647546,0.0,0.5671194301644835,0.0369030728614787,0.0264315859727644,0.7226952939160137,0.0298326062315815,0.038173457493974,0.0350920518568758,0.0345428495674741,0.0164830518372659,0.0178446289859082,0.5350019400564691,0.5987870456287671,Nc1nc(N)nc(NC2CC2)n1,2,1.690784465,Nc1nc(N)nc(NC2CC2)n1
4377,0.5752188942532481,0.9368094529064191,0.0129772956709356,0.2514760031968458,0.4691896148529214,0.0238309007783555,0.0088715617296466,0.04924841504725,0.3473227339051581,0.3501326882661409,0.0753279598151849,1.0,0.5315293675648977,0.3593134974425819,0.1325839600365109,0.9601909791502248,0.0,0.5254284666183022,0.0117742138251827,0.0589213878231765,0.8557229796827749,0.0546285397726041,0.0263939617778119,0.1582634503351995,0.0307741804005772,0.0532859597722255,0.0348093848712462,0.4877222612977434,0.1315160975869605,CC(=O)N(OCCN(C)C)C12CC3CC(CC(C3)C1)C2,2,2.648456046,CC(=O)N(OCCN(C)C)C12CC3CC(CC(C3)C1)C2
3093,0.5771402312635285,0.772680367686986,0.0287733328054791,0.3097404356654524,0.4587710062432345,0.0,0.0077881245497339,0.0193726594955367,0.3489022686424368,0.4714380980796589,0.0784792187168635,1.0,0.6153630639798192,0.3598640849616395,0.1656598509039176,0.963377578947984,0.0,0.4796474406664469,0.0261058529839621,0.0572634389105794,0.8559152893127735,0.0422862466679017,0.0401365036475236,0.0879835033963909,0.071686106072974,0.014566860494877,0.0348155746896415,0.4879707585432431,0.2797247311481103,CCCCn1c(=O)n(CCC)c(=O)c2[nH]c(C)nc21,0,4.246053554,CCCCn1c(=O)n(CCC)c(=O)c2[nH]c(C)nc21
1774,0.99609016675492,0.9349787338181031,0.0128031037827352,0.1171642046145562,0.4443701693070558,0.0335868985169236,0.1356456573646203,0.0301264089073125,0.3490132403588727,0.4267790202732863,0.0142705890295658,1.0,0.8651983050165875,0.3574461753043807,0.2762134891658065,0.8493279079456876,0.0046787933650986,0.5115216841160422,0.0207036511556904,0.1079611902932163,0.995904660793964,0.0144410045370474,0.0482555022283311,0.0832281087273516,0.0349164124699611,0.0052359735152472,0.2040105843274699,0.4132240651364028,0.1384298609458994,CN(C)C(=O)Nc1ccc(SC(F)(F)Cl)c(Cl)c1,1,2.97220835,CN(C)C(=O)Nc1ccc(SC(F)(F)Cl)c(Cl)c1
11363,0.4423064427380097,0.7078196855236905,0.0104119242265286,0.2979800782341126,0.4659359006317731,0.0235816948864559,0.0074269745755346,0.013284044807376,0.3490239377397696,0.3897097652337624,0.1618995918462795,1.0,0.4289420830742815,0.3608992611214521,0.1014070796579229,0.9679072872827054,0.0,0.4054645204222821,0.0094466694204486,0.0280895348853616,0.8565151091937786,0.0,0.0118543386272937,0.0303714376059328,,0.0,0.0348406467254416,0.487950373173724,0.0,CCCCCCCCCCCCCCCCCC(=O)OC,2,2.035469749,CCCCCCCCCCCCCCCCCC(=O)OC
1106,0.5763656785226192,0.7123069509121058,0.0129020764464854,0.2798625066258262,0.3344921295487251,0.0128832962891735,0.007367521137784,0.0111003665248645,0.352403937836746,0.2645097638090835,0.0591645062370716,1.0,0.5036302024994144,0.360593086391398,0.1020575045638543,0.9665563160904004,0.0,0.6227571620732901,0.0117059679244266,0.0,0.7288331604429833,0.0,0.0118709717694086,0.0537025518953995,0.0072535438822354,0.0,0.0347619109287596,0.4877002137600569,0.1163689867880966,CCC(CC(C)CC)=NO,2,1.576250395,CCC(CC(C)CC)=NO
6340,0.4431417021392843,0.7078018169771633,0.0140659949721886,0.3889763959851139,0.2393144360165433,0.0353011962482369,0.0004463382541668,0.0206593183970116,0.348939431101894,0.5404259003273155,9.134120781371808e-05,1.0,0.5845240895729156,0.3669101377182714,0.1437221208032383,0.9954241823632414,0.0061097272435814,0.4305603899878921,0.0127619834413893,0.0,0.8573694260621594,0.0,0.0176983959574357,,,0.0,0.0348738662883865,0.4878902220215685,0.0,COC(=O)OC,3,0.957319743,COC(=O)OC
10627,0.5957506162224278,0.9589787153085833,0.0292167303390803,0.1191741433645841,0.428542121782387,0.0,0.1356642039782063,0.0258023260820021,0.3490371838492225,0.4474394225431991,0.0417756945914301,1.0,0.8242112158826216,0.3601339872672167,0.2620755768162306,0.8490506851604233,0.0151941146163729,0.5258770270854496,0.0355956250785725,0.0,0.8556884844165096,0.126837918629344,0.0496927000218021,0.0124632582607098,0.0239506741958061,0.1961920885775107,0.2040149898584374,0.4880197423677012,0.3091906402918541,CSc1nnc(C2(C)CC2(Cl)Cl)c(=O)n1N,2,2.365,CSc1nnc(C2(C)CC2(Cl)Cl)c(=O)n1N
9457,0.4399221895088232,0.7288116651751653,0.00365407074566,0.2630276694224215,0.4258198366249587,0.011719501361781,0.0662861157192876,6.257541731269304e-05,0.3530624767923954,0.3482292224753913,0.0072276769817108,1.0,0.5828220061871573,0.3572637695936493,0.2913628523631301,0.9500508183232608,0.0048004116184471,0.4115325323836242,0.0033153140209407,0.0,0.8539572700172108,0.0157544502136308,0.0182089457127219,0.1529174941183025,0.0349164124699611,0.0130272794573251,0.2040149842139047,0.4882403331952802,0.0,ClC(Cl)c1cccc(Oc2ccccc2)c1,3,1.625188937,ClC(Cl)c1cccc(Oc2ccccc2)c1
4394,0.5755040700764302,0.9351982493939056,0.0133098438211365,0.2601525027444054,0.457086576125161,0.011719501361781,0.0660274123751569,0.0258725069857828,0.3525917476721003,0.3441910920811388,0.0397479994135888,1.0,0.5848660262577565,0.3572434332777554,0.1789275587348203,0.9498791860311464,0.0,0.5069994888038303,0.0120759325443149,0.1561677600170792,0.853360088914822,0.0279077001960329,0.0259573614905588,0.1302478762191165,0.0575264994862477,0.0121296329047162,0.2040017857270067,0.4882402772248081,0.1334731487544375,CCOC(C1=NCC(C)(C)CN1)c1ccccc1Cl,1,2.957033863,CCOC(C1=NCC(C)(C)CN1)c1ccccc1Cl
5030,0.574045132208395,0.937745250493396,0.0197034778994041,0.2629089675044995,0.5046675213852893,0.0362157852837298,0.0113213107191242,0.0427390015995629,0.3491161022727876,0.4337795759137526,0.038263808228407,1.0,0.5324216311176804,0.3571337784799087,0.1789843630752135,0.9494803137436976,0.0114845687697843,0.4152664586293273,0.0178768341085828,0.0567212543406513,0.8565257771493924,0.0108307534027855,0.0254544786209234,0.1683133894530636,0.016606469981961,0.0139625960406593,0.0348412939261803,0.4879404146427195,0.0526575165078679,CCN(CC)CCOC(=O)C(O)(Cc1ccccc1)c1ccccc1,2,2.169716409,CCN(CC)CCOC(=O)C(O)(Cc1ccccc1)c1ccccc1
2329,0.5742321792742897,0.9379311078762697,0.0226568221857123,0.2588786197781003,0.5238437791661102,0.058740198971799,0.0112356108519365,0.0535392366929303,0.3490779191124271,0.4387375164166884,0.0279555612722805,1.0,0.5597494692284236,0.3572061761297486,0.1784676415421441,0.9498451496709204,0.01142290383536,0.3766571866657052,0.0205563836856378,0.0,0.8565863610292097,0.0176665654031402,0.0382680469350235,0.1596042633341531,0.0762575492363935,0.0115157840980762,0.0348470910751381,0.487921085187282,0.0450876732234343,CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C,3,1.889274803,CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C
10510,0.588458168470775,0.7316087927256887,0.0267186603060234,0.3500484718440406,0.4355808891076723,0.0227906934468565,0.0097953187970242,0.016846141287588,0.3491605467767745,0.3831643952125996,0.0103079165089854,1.0,0.6510172188898388,0.3582593657199076,0.2442444482555302,0.9551297974328262,0.0,0.3734900271439602,0.0242416623264668,0.0785581194665064,0.8557091660591042,0.0176865462444915,0.0324021810390928,0.1057958658255975,0.0349164124699611,0.009682844666557,0.034816115006861,0.4879677264143969,0.2201374011011119,C/C(=N\NC(=O)c1ccncc1)c1ccco1,1,3.319,CC(=NNC(=O)c1ccncc1)c1ccco1
12780,0.4404537083362294,0.7412528402760667,0.0189710801876521,0.2857518236628192,0.4591031754295376,0.047792594482617,0.0110941781394129,0.0190906736828408,0.3526878077397786,0.3967193387732144,0.0090982735100735,1.0,0.5497912914287132,0.3572236398236875,0.2333760976700893,0.9498512416129542,0.0,0.3803067825549009,0.0172123345485892,0.0,0.8540263070031794,0.0359382417029433,0.0259688099316515,0.200567606244944,0.076442660709053,0.0149843473309872,0.0347807762053509,0.4881776402861176,0.0,COc1ccc(C2COc3ccccc3O2)cc1O,3,1.537017744,COc1ccc(C2COc3ccccc3O2)cc1O
5630,0.5740439399481578,0.7051359730190405,0.0173004216235475,0.3096629739480185,0.3517503524470309,0.0252681807945478,0.0059238728999969,0.0485456304750277,0.3524253982706334,0.2603151390746794,0.0292568759261472,1.0,0.5260209583796367,0.3618987658691577,0.0920608183189142,0.9728409713360728,0.0,0.5473254898881765,0.0156965571739013,0.0572634389105794,0.7119428957247935,0.0,0.0185328693102711,,,0.0,0.0347445219861049,0.4882608549198953,0.1222425865061904,CCCCN(CCO)CCO,2,1.551867673,CCCCN(CCO)CCO
11562,0.4423047751130924,0.7090710483738116,0.0104119242265286,0.2791809124082769,0.3339282414597817,0.0235816948864559,0.0072288036716394,0.013284044807376,0.3490181178803489,0.390250658932037,0.0489479309358998,1.0,0.4827784193909291,0.3607381203010142,0.1098317937321032,0.9670615040750268,0.0,0.4054924856339374,0.0094466694204486,0.0280895348853616,0.8565142395951598,0.0,0.0118228440784521,0.0456037057445697,0.0072535438822354,0.0,0.0348405931374751,0.487950535441725,0.0,CCCC(C)CC(=O)OC,3,1.289775703,CCCC(C)CC(=O)OC
8084,0.4540506980687124,0.9349729628106584,0.0177200657178487,0.2704825083031947,0.4295301431266478,0.0477664327609324,0.0072908267619898,0.0186257590647555,0.3490699775207218,0.5698612607369347,0.0973369732576649,1.0,0.4985422765686342,0.3607715144142919,0.1129843822968599,0.9672671521401848,0.0116692495842738,0.4486861896500771,0.01607729746233,0.0,0.8676041950207702,0.0,0.0253785227364194,0.0543052532032471,0.0048356959214902,0.0,0.0356046134731816,0.4829850164108659,0.0,CCCCC(CC)COC(=O)OOC(C)(C)C,3,1.516486014,CCCCC(CC)COC(=O)OOC(C)(C)C
6390,0.6057853645781137,0.7459274693110781,0.0394821750232585,0.3410674625141417,0.3869645536832792,0.0118621935246749,0.0065843038437943,0.0354227207817071,0.347324301073392,0.4158717882745942,9.134120781371808e-05,1.0,0.6743729652496688,0.3610334178892511,0.1859434841274499,0.96904917960505,0.0058633814946676,0.5230163784795485,0.0358219141179217,0.0616637058756298,0.8556453364529566,0.0213732616280705,0.0444897640532941,0.0169152438915214,0.0345428495674741,0.0066539819216927,0.034805172294172,0.48802052831597,0.5620167070054259,CN(C)N=Nc1nc[nH]c1C(N)=O,2,1.92868534,CN(C)N=Nc1nc[nH]c1C(N)=O
4985,0.5745193288355848,0.9441152064137928,0.011651061976682,0.024506055957813,0.5637633169100664,0.0112944136475237,0.1359943394284172,6.257541731269304e-05,0.3517592596001872,0.3925471092674374,9.134120781371808e-05,0.725038498493913,0.5400924472760913,0.3574675105049238,0.264912345074468,0.8653792636287986,0.0142406644250187,0.5155382072370923,0.0176182180636123,0.1160303674643233,0.8536860802722142,0.0224312247507617,0.0291362507320187,0.4140195814369418,0.0478555426687399,0.0349064901016483,0.1650957828154584,0.4881797189881163,0.0386427797526337,O=P(N=P(c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1,3,1.867383818,O=P(N=P(c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
5380,0.5741324170259994,0.7568790990120219,0.0330766642253409,0.2828547300813864,0.4601134240617889,0.0474487740986997,0.0111511635733835,0.0350093458467147,0.3488645364606111,0.4017294048954567,0.0279555612722805,1.0,0.6659066606609613,0.3570662153158411,0.2689005285039039,0.9491195514329184,0.0235871886462672,0.5365754340890603,0.0300102368851133,0.0280895348853616,0.8561908712693277,0.0692250650860259,0.0377376522849189,0.1708259574327597,0.1219476407558629,0.0294044157704495,0.0348344482978662,0.4879701234941027,0.1391975284854691,O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1,1,3.358933297,O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1
5250,0.4400872804290323,0.7294344323589255,0.00730814149132,0.2627871569217896,0.4175056001899445,0.023439002723562,0.0085729298588795,0.025760988313889,0.3415588756608633,0.2840062177296844,0.0465286449380761,1.0,0.4785373728872386,0.3596971051105484,0.1465740818432301,0.9620083716290524,0.0,0.4978925047143537,0.0066306280418814,0.0,0.8535186266623455,0.065267870826615,0.0133634334323678,0.1453549121905302,0.0512502846513989,0.082995645544039,0.034762221416433,0.4881905538381142,0.0,C=CCOC1CC2CC1CC2OCC=C,2,1.813,C=CCOC1CC2CC1CC2OCC=C
4811,0.5732475578741429,0.7134848671715153,0.0207129990696569,0.3585607014118321,0.2930087862351803,0.0235816948864559,0.0087178590240578,0.013284044807376,0.349018065711805,0.4176336458414251,0.0103079165089854,1.0,0.6268826664308753,0.3591876332201454,0.1457362512430958,0.9595771514646302,0.0059250464290919,0.4093505885226975,0.0187927659345198,0.0515042751073539,0.8565162589740003,0.0,0.0173646043079087,0.0258174941318504,0.0072535438822354,0.0,0.0348405897634825,0.4879504821315578,0.1315433529293631,COC(=O)C=C(C)N,2,1.815683381,COC(=O)C=C(C)N
6265,0.9965235809435626,0.9361529563309916,0.0087095944100239,0.2754033626732051,0.4997349655708093,0.032587057488373,0.0118561135062761,0.0046793881286322,0.3490716438635024,0.4646312607040762,0.009205005846731,1.0,0.6219825092556702,0.3566850678789565,0.2660249351452285,0.947265225169012,0.0116527067245972,0.4434079939568742,0.0079021569296528,0.1337287212337624,0.9966179115298746,0.0284805182610183,0.0299417064813404,0.2632587215902658,0.0962106536458378,0.0170830471024723,0.0608763399587919,0.4131884260523313,0.0557089742093407,Cn1cc(-c2ccccc2)c(=O)c(-c2cccc(C(F)(F)F)c2)c1,3,1.517619425,Cn1cc(-c2ccccc2)c(=O)c(-c2cccc(C(F)(F)F)c2)c1
462,0.5818334727961048,0.7571326456981906,0.0421663136641659,0.2757567644234255,0.4574401599486162,0.036995677846116,0.0110553411251137,0.0151784905439973,0.3468508864243292,0.4985562851648124,0.056196123866708,1.0,0.6675719325012255,0.3571500759229052,0.2106503762924907,0.9495995941286288,0.021125715524592,0.5245959921301729,0.0382572152080601,0.0508776311414073,0.9953575028883042,0.0185236189467579,0.0421126098440569,0.1649641333526682,0.0790736641433735,0.0267488403502136,0.0349789898189166,0.4852275401721309,0.1330070854076565,O=[N+]([O-])c1cc(C2CCCCC2)c(O)c([N+](=O)[O-])c1,1,3.12862932,O=[N+]([O-])c1cc(C2CCCCC2)c(O)c([N+](=O)[O-])c1
4874,0.5740449509064531,0.9379580732104852,0.0233575486450642,0.2564920371742095,0.4911838465136563,0.0479352866455109,0.0110906888746494,0.0627753960215913,0.3491449161787014,0.4025739553699111,0.0372471644495463,1.0,0.5514181797440698,0.3571597111207358,0.1578383482816096,0.9496154904109424,0.0053748415262029,0.4107175810368987,0.0211921481295235,0.0286317194552897,0.8565400259137103,0.016298497226312,0.0319540077272252,0.1086073957452039,0.0072535438822354,0.019148600955771,0.0348432496717786,0.4879312813848442,0.0606319346987579,CCOC(=O)C1(c2ccccc2)CCN(CCOCCO)CC1,1,3.145341007,CCOC(=O)C1(c2ccccc2)CCN(CCOCCO)CC1
10990,0.4394222290036234,0.9592232376210073,0.008008867950672,0.237866444463752,0.4310187526730936,0.0126340903972739,0.0103488496390062,0.0119034857091006,0.3525769480923575,0.2731766298652406,0.0686389859456524,1.0,0.4309371199256104,0.3586027796734417,0.1352032304151124,0.956663295534586,0.0,0.627181717587282,0.0072663924857671,0.0,0.7110169235126105,0.3477367309042757,0.0056471225211797,0.1148694960409501,0.0290743092878209,0.4824926807539806,0.0347353193893138,0.4883122296709995,0.0,CC(=CCCC1(C)C2CC3C(C2)C31C)CO,2,1.763341284,CC(=CCCC1(C)C2CC3C(C2)C31C)CO
185,0.5818474839786327,0.7605960018393237,0.042197984916566,0.3156892354858596,0.4817013588149758,0.036223780973517,0.0109936456861532,0.0290945668790519,0.346850842070009,0.4958476790769228,0.0496900265284907,1.0,0.6584831389699238,0.3571718174757984,0.1880630528168128,0.9497607175323404,0.0268044162047702,0.4926080371926098,0.038285950324168,0.134679952363953,0.995358007508818,0.0112791261380146,0.0493190192523311,0.1298975551482263,0.0737783374074686,0.0045344860777466,0.0349796916795678,0.4852275402298799,0.1780825181705584,CCCN(CCC)c1c([N+](=O)[O-])cc(C(C)=O)cc1[N+](=O)[O-],2,2.615349546,CCCN(CCC)c1c([N+](=O)[O-])cc(C(C)=O)cc1[N+](=O)[O-]
11358,0.44349893068209,0.9410153006360896,0.0399453670896098,0.0322110353938841,0.4745695369927406,0.0683062939279912,0.1359166637701151,0.0313698031253287,0.3456938954530399,0.462602997087676,0.0073150520623366,1.0,0.6451340657103146,0.3570114429947446,0.2651283531400999,0.8461929754179806,0.0263495415442764,0.3777223039101577,0.0392521686032937,0.0508776311414073,0.8557520515670028,0.0187795712925811,0.0421230902195347,0.1763535141172963,0.1007608521160168,0.0115157840980762,0.174551693117098,0.4878955268541263,0.0,COc1cc(O)c(C(=O)c2ccccc2)cc1S(=O)(=O)O,2,1.941214314,COc1cc(O)c(C(=O)c2ccccc2)cc1S(=O)(=O)O
1426,0.4409084536331316,0.7042511810401878,0.0153170094419921,0.0602156500082911,0.3331048155923832,0.0344912798997517,0.1355784620602879,0.0302548633220834,0.3524254269887916,0.3579019240774517,9.134120781371808e-05,1.0,0.7676013463748896,0.3640721628370869,0.2069564209356632,0.8719888206686847,0.0085386108424209,0.5531276384590709,0.0187783983764659,0.0514471734594843,0.8535570931742954,0.0,0.0369410118283839,,,0.0,0.2040105721679432,0.4882716582233785,0.0,OP(OCCCl)OCCCl,1,2.9009823110000004,OP(OCCCl)OCCCl
2511,0.5741450240636798,0.7268651492545546,0.0080405392030721,0.3032558121085901,0.3192252124435004,0.0118621935246749,0.0064727318930154,0.0247276830001629,0.3491353329599918,0.3291923531353682,0.0379892600421372,1.0,0.5375902559940393,0.361449398641112,0.1252523919647303,0.9705299294603096,0.0,0.492588411379437,0.0072951276018749,0.0875531072784663,0.8556504265680711,0.0051802694592421,0.0127481105814422,0.0315205361113181,,0.0,0.0348051176713279,0.4880208708781887,0.1450359817499165,CN1CCCCCC1=O,2,1.899,CN1CCCCCC1=O
1822,0.4422883131125192,0.7078600550924561,0.0184207921772006,0.2871444646320623,0.406214950271902,0.0362157852837298,0.0068603321231822,0.0241081754330358,0.3490996739166286,0.3897176315652284,0.0958527820724832,1.0,0.4827784193909291,0.3611647748435599,0.109831793732103,0.9691696924472848,0.0,0.4104290342275194,0.0167130619062157,0.0561790697707233,0.85651795013081,0.0,0.0180040836203918,0.0556224325583557,0.0036267719411177,0.0,0.0348408833490076,0.487941983710746,0.0,CCCCCCCC(=O)OCCC(C)O,0,4.034068686,CCCCCCCC(=O)OCCC(C)O
6874,0.5740568514124138,0.7476688901080256,0.0116946099487321,0.3334804692001905,0.415961389274599,0.0235816948864559,0.0111718064400092,0.01951693513527,0.3491609668709465,0.4635867275005481,0.0103079165089854,1.0,0.5772964697071787,0.3570489546968169,0.2103291290125065,0.949135099812901,0.0,0.4284122324996634,0.0106104416228156,0.0286317194552897,0.8565354398144794,0.0213227993373366,0.0197075521571827,0.1259905404019449,0.0239506741958061,0.0117817030465965,0.0348393998695433,0.4879539632446699,0.0931327507654784,CCOC(=O)N1CC=Cc2ccccc21,1,3.017976712,CCOC(=O)N1CC=Cc2ccccc21
802,0.5735972079080376,0.5125197009407851,0.004762564579663,0.3071677817370393,0.211111965644261,0.0,0.0057751369410585,0.0132945681030514,0.6564850535929166,0.2079225093140249,0.0190403006249754,1.0,0.4668856631917988,0.3620777585232901,0.094838521764766,0.9736762953065142,0.0,0.6607116684788379,0.0043210430847147,0.0,0.5697720613721021,0.0,0.0064375997120754,,,0.0,0.0174589903964851,0.5356920841237086,0.2423517217831947,C1CCNC1,1,2.289717203,C1CCNC1
11902,0.442496691677066,0.958642966942806,0.0399453670896098,0.2372637445769397,0.547527804929236,0.0725742627303536,0.0104542638408646,0.046624697659551,0.3488572971885603,0.3947489601360513,0.1332831535004857,1.0,0.5159195496723784,0.357969153419603,0.1618111363967527,0.95352634194742,0.0352163808599633,0.4230691824660404,0.0362421651909987,0.0798683376910345,0.856754747294384,0.0954387587243982,0.0359098011459935,0.3070926319627872,0.1149198582152532,0.0756240031942998,0.0348560484737398,0.4878976159469873,0.0,CCCC(=O)OC1(C(=O)CO)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C,2,2.15892209,CCCC(=O)OC1(C(=O)CO)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C
10180,0.5748268599159749,0.7613404858012994,0.0161246263781943,0.3092869599861468,0.5276407261716134,0.023439002723562,0.0117759755734033,0.0575084078524633,0.3524439445441432,0.3965587718732454,0.0197823962175663,1.0,0.5523682193004095,0.3566144520385032,0.1848219679088985,0.9469379556409746,0.0,0.3762709193632317,0.0146297659883981,0.2671856129158445,0.8538085873958813,0.0618761612855618,0.0343607500412694,0.2305594865404822,0.0975116143092289,0.0418637888563149,0.0347677431832929,0.4881693287304254,0.1459349028387575,COc1cc2[nH]c(C)c(CCN3CCN(c4ccccc4)CC3)c2cc1OC,2,2.579216358,COc1cc2[nH]c(C)c(CCN3CCN(c4ccccc4)CC3)c2cc1OC
1457,0.4416519821857547,0.9365080178213766,0.0295334428630812,0.2689729536639719,0.5038770062164774,0.0489925678438977,0.0116430299558212,0.0334032282694877,0.3488985229582814,0.3606584895532883,0.0669617955404196,1.0,0.5156776212917084,0.3568711283384153,0.1977871259623779,0.9481871759761928,0.0111190446813847,0.5342186686152031,0.02679549577055,0.048677497658882,0.8558244544594985,0.0188198835219952,0.022777999380654,0.2307694080808064,0.052802866213657,0.012091962873991,0.0348201892768431,0.4879714651119413,0.0,CC(C)(O)C(=O)c1ccc(Cc2ccc(C(=O)C(C)(C)O)cc2)cc1,2,2.092523201,CC(C)(O)C(=O)c1ccc(Cc2ccc(C(=O)C(C)(C)O)cc2)cc1
1638,0.5753517083298474,0.7517316701735319,0.022213424652111,0.3113743243784835,0.3992194391065763,0.0126340903972739,0.011446475748524,0.0179279102692446,0.3473205825628378,0.3812341025804485,0.029998971518738,1.0,0.560532234190794,0.3568057741863055,0.1645405587745056,0.9478916025229046,0.0059770329401089,0.571199182729529,0.0201540920601282,0.0286317194552897,0.7122443451345933,0.0161929921688284,0.017713246990366,0.1067322550300016,0.0359936997481002,0.0052359735152472,0.0347355455450994,0.4883116929073305,0.1625465357379723,Cc1cccc(C)c1CCNC(=N)O,2,2.107802197,Cc1cccc(C)c1CCNC(=N)O
3655,0.1398250061500261,0.9363681889077354,0.0,0.2617636231857976,0.3572683526100557,0.0,0.0110951402384189,6.257541731269304e-05,0.3525328864759311,0.2854239507129079,0.0482058353433089,1.0,0.3799870557731682,0.3571435330802825,0.1474191073365611,0.9495429686237206,0.0,0.5974411668869752,0.0,0.0,0.5865519696621567,0.0044862449501523,0.0,0.0456037057445697,,0.0069812980203296,0.0027441281020942,0.7856487460672705,0.0,CCC(C)(C)c1ccccc1,2,1.731501182,CCC(C)(C)c1ccccc1
6086,0.4413919124472709,0.7153064554741658,0.0067578534808685,0.2289937210842697,0.3204995855191523,0.0118621935246749,0.2091794896125105,0.0064171610508044,0.3418389184584915,0.3525191121654157,9.134120781371808e-05,1.0,0.613523275471339,0.3572683248563023,0.315016965632193,0.949785302079622,0.0,0.5403374113914456,0.0061313553995079,0.0439058102198116,0.8546117243375763,0.0125062767852494,0.0115664581302352,0.0808242560400198,0.0072535438822354,0.0060459814369954,0.5908965417831039,0.4880212740066258,0.0,O=Cc1cccc(Br)c1,2,2.215680286,O=Cc1cccc(Br)c1
12045,0.5815828938026228,0.7357256322858644,0.0367822007561511,0.2632769379314789,0.5108111347955825,0.0483965790081509,0.0662862957282948,0.0393100212843306,0.3472501898605355,0.428934941669636,0.0168850332216067,1.0,0.717951668307634,0.357261616817624,0.2577289769785205,0.9500860012508168,0.0155506007300719,0.4116302571528758,0.0333722454697293,0.1103412035345119,0.9952017519652536,0.0197704806794818,0.0549432755736981,0.2230336068318208,0.0452094128251263,0.012091962873991,0.2040149925714741,0.4852852682766009,0.1010549591067259,O=C(C(Cl)Cl)N(CCO)Cc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1,3,1.726161905,O=C(C(Cl)Cl)N(CCO)Cc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1
6853,0.4407297694705063,0.9378580842332976,0.0067578534808685,0.0138775354361206,0.3533619471592325,0.0112944136475237,0.1417193373430063,0.0175089963668755,0.3516160989151147,0.3538864911816791,0.0307410671113289,0.9099227077009951,0.6496222561234386,0.3637787379257446,0.1759175636650039,0.8316427559369538,0.0047122884184654,0.5382807431460785,0.0369174404195326,0.0,0.8536795010777543,0.0,0.0323803803864176,,,0.0,0.1747496112692712,0.4881799925193165,0.0,CCSP(=O)(SCC)SCC,1,3.061377074,CCSP(=O)(SCC)SCC
5777,0.996523865629596,0.9349760603735172,0.0292404837783804,0.0575539407832647,0.5061124842653547,0.05557054492384,0.1356889917878528,0.0327018960561669,0.3531000595457794,0.4924878614444448,0.0355191857301732,1.0,0.7725504276763144,0.3573645612059243,0.2592300263960711,0.8488084011821456,0.0237813929190652,0.2715224779120856,0.0265296959465526,0.1003400826845085,0.996655304978736,0.0527351041632872,0.057021186817712,0.1615584600201586,0.0706793980894393,0.0252886196471754,0.1745082580667598,0.4131882357892559,0.1544759992875411,Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1,3,1.692398004,Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1
12699,0.4405364821054747,0.9349755472137212,0.011662938696332,0.2704429608193501,0.31557975244882,0.0243535917590549,0.0067826507386437,0.0172451999664801,0.3524224909753183,0.3073075957339248,0.0679784393192803,1.0,0.4745543817229789,0.3610911707198657,0.0914804032066037,0.968720221639056,0.006243389911178,0.5203675336120377,0.0105817065067078,0.0,0.8537159422189987,0.0,0.0120214600918816,0.0129087470659252,,0.0,0.0347779749775716,0.4882168081924113,0.0,CCC(O)OC(C)(C)C,2,1.7189799280000002,CCC(O)OC(C)(C)C
21,0.4422531443103523,0.7060793893070243,0.0147667214315406,0.3826404381224608,0.1611874666934929,0.0244962839219488,0.0040415264995947,0.0112589689847476,0.3456152977630561,0.3949607584872885,0.0103079165089854,1.0,0.5845240895729156,0.3635538280138155,0.1437221208032383,0.980111236927272,0.0059250464290919,0.5793858977184703,0.013397747885275,0.0302896683678868,0.8556531668508977,0.0,0.0107786748347025,,,0.0,0.0348385311468764,0.4879531095069853,0.0,CC(=O)O,2,1.24450137,CC(=O)O
9319,0.5959648483683264,0.9361840786288612,0.022569726241612,0.2413987886635261,0.4837577838563566,0.0235816948864559,0.0665650315977233,0.0277008300157252,0.3490852931090896,0.4709247046008643,0.0159041325192452,1.0,0.8030404953912359,0.3574453397847379,0.3517085747546098,0.9507673333692608,0.0096894629596667,0.4175916682541024,0.0204773621163412,0.0219728006738215,0.8565264933042049,0.0504204485278407,0.0621203226343805,0.1010989546178396,0.0738832308180395,0.0125363552765121,0.204042648504806,0.4879540086474463,0.1814450197856301,CCOC(=O)c1nc(C(Cl)(Cl)Cl)n(-c2ccc(Cl)cc2Cl)n1,3,1.730760749,CCOC(=O)c1nc(C(Cl)(Cl)Cl)n(-c2ccc(Cl)cc2Cl)n1
2918,0.5761529972550259,0.765138519102777,0.1398958807577346,0.2706732548738466,0.7309659528909761,0.1893670199061171,0.0113789123527643,0.2351225155255481,0.3485272541796366,0.4504889737303503,0.2499241134391586,1.0,0.6288537648928123,0.357020420316963,0.179944191999365,0.9489325020720608,0.1843499844040261,0.4164205960282302,0.1269265997377919,0.2049718291892894,0.8584706254732809,0.0867902041614099,0.1793895480477176,0.0,0.0,0.0506833515092562,0.0349572448232841,0.4878635195845681,0.1726542767465707,CC1=C2Oc3c(C)ccc(C(=O)NC4C(=O)NC(C(C)C)C(=O)N5CCCC5C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC4C)c3N=C2C(C(=O)NC2C(=O)NC(C(C)C)C(=O)N3CCCC3C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC2C)C(=N)C1=O,0,5.241462773,CC1=C2Oc3c(C)ccc(C(=O)NC4C(=O)NC(C(C)C)C(=O)N5CCCC5C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC4C)c3N=C2C(C(=O)NC2C(=O)NC(C(C)C)C(=O)N3CCCC3C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC2C)C(=N)C1=O
6963,0.5740451366689616,0.9379591113907229,0.0190027514400522,0.256491975557108,0.5132027621419774,0.047020697610018,0.0110988229116696,0.0637836921780915,0.3491639834487612,0.4026898521378139,0.0652030561689679,1.0,0.5377346747826374,0.3571597111103367,0.1584061496108714,0.9496154903370112,0.0053748415262029,0.4107121080397669,0.0172410696646971,0.0575352231382156,0.8565573858825908,0.0226430056789452,0.0330910514006793,0.1468694796864041,0.0079835580652687,0.0319740643748536,0.0348437316933912,0.4879296310514857,0.0537462335188244,CCOC(=O)C1(c2ccccc2)CCN(CCOCC2CCCO2)CC1,1,3.427752908,CCOC(=O)C1(c2ccccc2)CCN(CCOCC2CCCO2)CC1
2714,0.4394217536053297,0.5111352619379916,0.008008867950672,0.2996012511121592,0.3490461679268912,0.0126340903972739,0.0069936894732557,0.0119034857091006,0.3524254231748892,0.2283969525941092,0.0861037541776324,1.0,0.4149321522729426,0.3610594593652526,0.0863440821421613,0.9686917396413796,0.0,0.697595243720728,0.0072663924857671,0.0289035036829259,0.7110139370917711,0.0,0.0056707437827075,,,0.0,0.0347353059075672,0.4883122719723139,0.0,CCCCCCCCCCO,3,1.255055803,CCCCCCCCCCO
4983,0.442270198435581,0.7265385054197006,0.0104119242265286,0.2899754229288752,0.4179518585879671,0.0235816948864559,0.0098217978225394,0.0127756549743119,0.3490225895720112,0.3927588939877311,0.0701231771308342,1.0,0.463089744505385,0.3583754837913388,0.1282523216128265,0.9555644571736358,0.0,0.415076778322889,0.0094466694204486,0.0,0.856519986479614,0.0,0.012280495741732,0.0812637474876534,0.0205586412557332,0.0,0.034839289015459,0.487954307833557,0.0,CC(C)=CCC/C(C)=C\COC(=O)C(C)C,2,1.651944455,CC(C)=CCCC(C)=CCOC(=O)C(C)C
12502,0.5818342266386456,0.7574013663668618,0.0445693699400225,0.1192094648685505,0.4733146177745523,0.0479432823352981,0.1356642230683649,0.0216992844172006,0.3468509031663577,0.5008579020139879,0.038731355634728,1.0,0.7314078862633496,0.357150439969206,0.2283718549091196,0.8490401912561188,0.0263260815898095,0.4638371669466046,0.0495249726118424,0.0508776311414073,0.9953581211188434,0.011912857576339,0.0548595804302151,0.1031977620621949,0.0980736670750325,0.0045344860777466,0.1745026107461322,0.4852275401809121,0.1206475629297784,CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(=O)SC,1,3.196340638,CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(=O)SC
9219,0.57325550135888,0.7462096517336584,0.0318256497555375,0.3330334326317958,0.3873855475169429,0.0363584774466237,0.0111686425705271,0.0170423629873686,0.3468508862472576,0.3907425834819265,0.0103079165089854,1.0,0.6428694789338636,0.3570419124537299,0.2292073956085981,0.9489640136426036,0.0058633814946676,0.5266734297532456,0.0288751997988541,0.024338748829441,0.855818214485896,0.0128886858791925,0.0228775665717105,0.1025493948772267,0.0688376228619024,0.0052359735152472,0.0348170158913544,0.4879711025469887,0.0820871155088354,CC(=O)c1ccc(O)c(C(N)=O)c1,2,2.022828492,CC(=O)c1ccc(O)c(C(N)=O)c1
7444,0.4415105221499267,0.9378659737782782,0.0104119242265286,0.0188244184073396,0.3689582100850412,0.02248664393561,0.1406010949565483,0.0178639310246333,0.351445746407633,0.4026077660931594,0.0564511210535429,0.8866026681725135,0.6415399950120003,0.3622712010818182,0.1516473392798005,0.8361874703681161,0.0057297577666076,0.5331408412992092,0.0311452739713726,0.0770380443486767,0.8541503445697973,0.0,0.0321016246152841,,0.0036267719411177,0.0,0.1746640992643122,0.488144755719346,0.0,COP(=O)(SC(C)C)SC(C)C,1,3.282995092,COP(=O)(SC(C)C)SC(C)C
4099,0.4421802150872778,0.9389988378270466,0.0104119242265286,0.0233456848742033,0.4217768272441757,0.0228125994023121,0.6409749765451138,0.0145047852467321,0.3470045676652107,0.40301340568931,0.096136845593725,1.0,0.5025068494060632,0.3588628651851863,0.1359178921985495,0.4904520185780486,0.0082557247140177,0.3611661118363295,0.0094466694204486,0.0243809785274503,0.8565007886930203,0.0,0.0198825295657075,,0.055913524129047,0.0,0.1399207394690411,0.4879659591195083,0.0,C=C(C)C(=O)O[Si](C(C)C)(C(C)C)C(C)C,2,1.889745297,C=C(C)C(=O)O[Si](C(C)C)(C(C)C)C(C)C
11784,0.5755143550467519,0.9393028035245408,0.0096557730754765,0.2554105906352701,0.4722550478473729,0.0,0.0116784630052382,0.0191937088451067,0.6192109286119956,0.3169923992250426,0.0175561094397937,1.0,0.4850929061857836,0.3569445709116216,0.2195169520555096,0.948570581141451,0.0,0.5255186713324245,0.0087606185233742,0.0782103887784373,0.7164522728418351,0.166148720633656,0.0133645417803222,0.2160302653377208,0.0426752498792811,0.163159317358172,0.0176401919948151,0.53530435046383,0.1257813415001982,c1ccc(C2(c3ccccc3)CC2C2=NCCN2)cc1,1,2.863796552,c1ccc(C2(c3ccccc3)CC2C2=NCCN2)cc1
7193,0.5747160393813948,0.9376448213188776,0.0124111720342841,0.0202687061188477,0.4369663069819427,0.0223844605761725,0.1429422473251222,0.018516975385028,0.3505537802821756,0.3814453819963935,0.0103079165089854,0.9003095167268572,0.694610298279176,0.356651327984928,0.2338389055454986,0.8264914158471698,0.0064435405345243,0.4257150415138783,0.0263105906862304,0.0798301008925865,0.8537786139624091,0.0230495558237507,0.0328472538672049,0.1185656529121087,0.0239506741958061,0.0099191705986397,0.1748346543053614,0.488272963012366,0.0751382730557961,CCOP(C)(=S)Oc1ccc2ncccc2c1,0,4.728012707,CCOP(C)(=S)Oc1ccc2ncccc2c1
9826,0.439967413771912,0.9365540833591,0.0049605099071636,0.2594313850271935,0.2536083819634931,0.011719501361781,0.0070633024269467,0.0118950021994728,0.3540909121672572,0.2925660997297732,0.0480128361232578,1.0,0.4669148854654289,0.3609163565216735,0.1070075998095087,0.9679885050501256,0.0,0.5096681905671456,0.0045006375603886,0.0,0.8537601111877775,0.0,0.0062261926425253,,,0.025650926838165,0.0347536767906043,0.4882434909589677,0.0,CC1OC1(C)C,2,1.514393996,CC1OC1(C)C
6549,0.5736087439240178,0.7457702784950591,0.0115204180605316,0.3335464738673858,0.425666094082009,0.0118621935246749,0.0112728543305197,0.006034055035829,0.34916355757577,0.3669719163018901,0.0103079165089854,1.0,0.5304087635502232,0.3570245845071899,0.232271328321076,0.9489444597661176,0.0,0.5574353909820081,0.0104523984842226,0.0492196822288101,0.8556467989628282,0.017900188080396,0.0126374777504843,0.1478049717765263,0.0456588129002588,0.0130272794573251,0.0348051364321301,0.4880208201945994,0.0791361585639376,Cc1ccccc1C(=O)Nc1ccccc1,3,1.5466742480000002,Cc1ccccc1C(=O)Nc1ccccc1
616,0.5737223566215366,0.7702246048602941,0.0547200063342504,0.3134620436093664,0.469300174592884,0.0237243870493498,0.0118640141376905,0.011754967018168,0.3489042328421237,0.3992390646006607,9.134120781371808e-05,1.0,0.653662099173727,0.3565617298610125,0.2552057454956742,0.9466839591366816,0.011480731229205,0.5329407300679423,0.0496470968553006,0.0995237335974763,0.8558251552620363,0.0448465696113838,0.0355906130957642,0.1656886305386206,0.2964585278096152,0.0124698367138032,0.0348147942829909,0.4879715014722362,0.2225340719933961,Nc1ccc(N)c2c1C(=O)c1c(N)ccc(N)c1C2=O,2,1.854550555,Nc1ccc(N)c2c1C(=O)c1c(N)ccc(N)c1C2=O
13111,0.4394256081913807,0.935435158866974,0.008008867950672,0.2628746325225105,0.3212709828990951,0.0126340903972739,0.0116526245083161,0.0108867060429725,0.3253957904737368,0.3073664315138448,0.055728576460387,1.0,0.467973991859375,0.3564570098751818,0.1492220471012439,0.9461656759886896,0.0055595223406923,0.5533602170479848,0.0072663924857671,0.0,0.7121743369798047,0.0132649096833686,0.0057926542084055,,,0.0192381951286237,0.0347353597408828,0.4883122904665926,0.0,C#CC1(O)CCCCC1,2,2.33,C#CC1(O)CCCCC1
8152,0.4436962543991958,0.9409698445411756,0.0423484233654664,0.0315963493601407,0.4925667487213133,0.0792538984171732,0.135916478632053,0.0428907704647097,0.3455620022392829,0.4729567890100902,0.1155748360656277,1.0,0.576627405776878,0.3608154642094137,0.1410791567819903,0.8462434901589212,0.0455948458910173,0.4112688052817665,0.0414324455379752,0.0,0.8569700802483184,0.0,0.048674395640099,0.0859586718756054,0.0763081100730267,0.0,0.1745516939084671,0.487839926701443,0.0,CC(C)CC(C)OC(=O)CC(C(=O)OC(C)CC(C)C)S(=O)(=O)O,2,2.32100749,CC(C)CC(C)OC(=O)CC(C(=O)OC(C)CC(C)C)S(=O)(=O)O
6744,0.4399810273448765,0.7069451338062074,0.011662938696332,0.2770119699985712,0.3813304513754856,0.0243535917590549,0.0071889358791243,0.0247526921573888,0.3524210714345034,0.2876647631752804,0.0689135341319223,1.0,0.4492612837256907,0.3608586157707691,0.092547113348764,0.9676753640586284,0.0,0.4974334974658622,0.0105817065067078,0.0289035036829259,0.8533580811587826,0.0,0.0123359567998697,0.0684635311886812,0.011975337097903,0.0,0.0347571546754001,0.4882129083560557,0.0,CC(C)CCOC(CO)CC(C)C,3,1.541678425,CC(C)CCOC(CO)CC(C)C
13325,0.5884536438818777,0.7508368777587276,0.0272649894099249,0.2865191191019329,0.4871738725549202,0.023439002723562,0.011562559573171,0.0188109226076561,0.3545088139328738,0.4553907584769543,0.0286976568648714,1.0,0.6035292401842567,0.3568633207757835,0.2263846794922672,0.9481907975838004,0.0,0.4198563372910852,0.0247373430793268,0.0999900170310156,0.8541657354320799,0.0418291271163318,0.033046417567041,0.2731748247519817,0.1357981232741385,0.0179852522722311,0.0347844039104841,0.4882029762263712,0.1663868922892264,CC1Cc2cc3c(cc2C(c2ccc(N)cc2)=NN1)OCO3,1,2.926,CC1Cc2cc3c(cc2C(c2ccc(N)cc2)=NN1)OCO3
11699,0.441391448197709,0.5053384601487221,0.0067578534808685,0.1187201112775679,0.2363822512865371,0.0118621935246749,0.1356640236941469,0.018556498183577,0.3417796831515982,0.3149810620719963,0.0095658209163945,1.0,0.59295707174382,0.3626577456028291,0.155627544136156,0.8490518102140289,0.0,0.5332936216235926,0.0152188358686086,0.0280895348853616,0.8546091012562185,0.0,0.0117269315642043,,,0.0,0.1745026014771584,0.4880212985638354,0.0,CSCCC=O,2,2.194937695,CSCCC=O
11230,0.5774293224184246,0.7547089557448853,0.1879015815831666,0.2780418162833906,0.7203630806672566,0.155752309565972,0.0118773401193827,0.1841690691028654,0.3470121109081621,0.4224965078615516,0.1865913740744066,1.0,0.6546175990296323,0.3566594550063208,0.1877819903861416,0.947206177717766,0.126160525933997,0.5092765047864753,0.1704818519782329,0.2964481490171521,0.8574492886698966,0.0909913727704076,0.1873727390793424,0.0,0.0,0.0665860596814138,0.0349165171061626,0.4879707347272444,0.2460336435624809,CC(C)CC(NC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NCC(N)=O,2,2.595610475,CC(C)CC(NC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NCC(N)=O
5945,0.5740614466255363,0.736147070747889,0.0147983926839406,0.3380782501666082,0.322792749963069,0.0237243870493498,0.0085920053151953,0.0235747764427459,0.3488990447244003,0.3902989613251147,0.0103079165089854,1.0,0.653662099173727,0.3593655268903995,0.2081525691523136,0.960243532296186,0.0,0.5309911362345698,0.0134264830013828,0.0817939434752407,0.8558434814927837,0.0264043244041203,0.0186839471196051,0.0487920064683835,0.0072535438822354,0.0123587624402009,0.034814942042715,0.4879716162513102,0.1474738590770317,CCN1C(=O)C=CC1=O,0,3.699411024,CCN1C(=O)C=CC1=O
11502,0.5769652758447663,0.9356422471065656,0.020380450919456,0.0270378985029661,0.4206410663501123,0.0328512176329117,0.6409655473621401,0.0348147152773604,0.325249352104324,0.5148355753493821,0.0491341348384037,1.0,0.6586369015211936,0.3627451071497478,0.1645320360045734,0.4909026361443763,0.00873915549145,0.4864198948985773,0.0275785276844884,0.1383192989444065,0.8539505522291273,0.0,0.039368607789238,,,0.0,0.1745016991799092,0.4882797866118573,0.0667710848364715,CCO[Si](CCCSC#N)(OCC)OCC,2,2.267468575,CCO[Si](CCCSC#N)(OCC)OCC
1969,0.574227035876792,0.7464927949043431,0.0093232249252756,0.2546955319763784,0.4528070391599795,0.0118621935246749,0.0088723740982251,0.0480037479751099,0.3491762485642655,0.3545419945212621,0.0652942610453282,1.0,0.5276914869950755,0.3591906374966457,0.158943953885229,0.95954465150536,0.0,0.5022532545490397,0.008458899804242,0.0814948914008186,0.8556527659767688,0.0497784295991525,0.021016043112768,0.231481398189929,0.0737783374074686,0.0372135560818056,0.0348051448019181,0.4880207550749756,0.1576737960391978,O=C1C=CCC2C3CCCN4CCCC(CN12)C34,1,3.099303547,O=C1C=CCC2C3CCCN4CCCC(CN12)C34
5546,0.5747865200763622,0.9349760756446688,0.0207129990696569,0.2621390639388991,0.3516607483046684,0.0346731887198399,0.0053035029188416,0.0449135326590644,0.3472660735993959,0.4636837600644483,0.0193148488112453,1.0,0.5771143429791915,0.3624334127265585,0.1003634500470558,0.9753594723579478,0.006048062309157,0.4372631914369031,0.0187927659345198,0.0,0.8565496614320713,0.0,0.0245441382402269,0.0149057371868254,0.0072535438822354,0.0,0.0348394297991255,0.4879538383621499,0.2150365162401719,CC(C[N+](C)(C)C)OC(N)=O,2,2.031341127,CC(C[N+](C)(C)C)OC(N)=O
8456,0.5752128904726728,0.9411577688929568,0.0106059106474791,0.0285619851317393,0.3550266291541759,0.0112944136475237,0.1357414668503643,0.0569726540474229,0.351366634858648,0.3756899210444186,9.134120781371808e-05,0.8886143855438695,0.6121799576721524,0.3670312665713715,0.0997399424146963,0.8701688179075261,0.0075377655132853,0.5271768558653529,0.0131463156193315,0.0,0.8536878278133551,0.0,0.0326274633326584,,,0.0,0.1650801425069564,0.4881797556220748,0.3366056464321595,CN(C)P(=O)(N(C)C)N(C)C,2,1.830101825,CN(C)P(=O)(N(C)C)N(C)C
12344,0.9956562376621448,0.7477722634994317,0.0049367564678635,0.2655090390366114,0.4454805350582174,0.0225818538579053,0.0110441006869792,0.0330677775313201,0.3524244595766704,0.3575711682401875,0.038731355634728,1.0,0.5366012122550354,0.3571839033595124,0.142019992138454,0.949697954512691,0.0,0.3753584215377883,0.0044790862233077,0.0788598696875671,0.995192269277251,0.01366484520812,0.0188334381618341,0.1461581547740514,0.0737783374074686,0.0052359735152472,0.0608287731654313,0.4132596306981675,0.0695195651160171,CCC(C)C(CN(C)C)c1cc(F)ccc1OC,1,2.92661851,CCC(C)C(CN(C)C)c1cc(F)ccc1OC
12089,0.4413977538016849,0.9352245285555838,0.0067578534808685,0.2635866437855072,0.3403608046865115,0.0118621935246749,0.0099973842932835,0.0059087712177403,0.3491203344524191,0.3041920988486206,0.0496900265284907,1.0,0.4579877125762187,0.3581472094820405,0.1424154694817049,0.9544214721382251,0.0,0.5212824987060629,0.0061313553995079,0.0561790697707233,0.8556369812277224,0.0207210778369684,0.0058021792650887,0.0537025518953995,0.0072535438822354,0.0078539602728708,0.0348050330254152,0.4880212103165536,0.0,CC1=CC(C)(C)CC(=O)C1,2,1.793209452,CC1=CC(C)(C)CC(=O)C1
1516,0.4414974491270846,0.7407891775257529,0.0300837308735327,0.2836369882417709,0.4448348339875527,0.0605693770427848,0.0109788623083024,0.0429481880826685,0.3490208247455375,0.38820455310862,0.0287893285198262,1.0,0.555766513381052,0.3572145529941487,0.1746150488133976,0.9497919667134994,0.0060587090966886,0.3786147755203244,0.0272947684129236,0.0524282837148027,0.8556735918717646,0.011912857576339,0.0302449210089772,0.1475717564340727,0.0507696226110355,0.0052359735152472,0.034814534987514,0.4879973585174112,0.0,CCC(=O)c1ccc(OCC(O)CO)c(OC)c1,2,2.191266939,CCC(=O)c1ccc(OCC(O)CO)c(OC)c1
9214,0.5740444574103816,0.9377324890003912,0.0092915536728755,0.2496005543655418,0.4947254674264407,0.0126340903972739,0.0111309106771506,0.0300259220425637,0.3555670479007694,0.3060106615372268,0.0652030561689679,1.0,0.4743843931487055,0.35719427597544,0.1623407344599998,0.9497798842836106,0.0055595223406923,0.5402650473878221,0.0084301646881341,0.0286317194552897,0.7122595620744623,0.0662939563944286,0.0133310078661516,0.2294014173487853,0.0406773778846502,0.0906823911882377,0.0347353976474488,0.4883121286866106,0.059979443569969,OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2,2,2.618353565,OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2
2084,0.9965229023470348,0.9361508087448126,0.0193630119361032,0.2758498417498575,0.4040892244557159,0.045221147885647,0.0107362635072455,0.0153011462240094,0.3532138127829592,0.5008751261245921,0.009205005846731,1.0,0.78646372418495,0.3573499347834048,0.2876954206891942,0.9507045182885951,0.0119117249191058,0.5706818128436819,0.0175679316104236,0.0265388823119662,0.9966164388181108,0.0450245389521894,0.0363721212695271,0.0832281087273516,0.0406773778846502,0.0153025948741964,0.0608763010920983,0.413188577900877,0.1832604949270201,Oc1ccc2nc(C(F)(F)F)[nH]c2c1,0,3.692857662,Oc1ccc2nc(C(F)(F)F)[nH]c2c1
10815,0.5732478486375918,0.9354318568993926,0.0207129990696569,0.2659762302394466,0.4625557266377383,0.0235816948864559,0.0109693304934062,0.0117588753081838,0.341823276777718,0.4244440660730931,0.0579548632381597,1.0,0.5238114407057997,0.357237921760323,0.170017604756376,0.9500263795923676,0.0114845687697843,0.4214369133481419,0.0187927659345198,0.024880933399369,0.8566156316469457,0.0115556796277628,0.0183768756007202,0.119287139144593,0.0294105588320215,0.0060459814369954,0.0348393415452287,0.4879541940832697,0.0552556903803246,C=CC(C)(CCC=C(C)C)OC(=O)c1ccccc1N,2,1.808371455,C=CC(C)(CCC=C(C)C)OC(=O)c1ccccc1N
433,0.5742605550361157,0.7033535022454656,0.0115837605653318,0.3204528816212198,0.238286411496581,0.0,0.0036033738279155,0.0324965859004493,0.352450652307626,0.2136664672791226,9.134120781371808e-05,1.0,0.4771253656527126,0.3639391464162275,0.0685520676244147,0.9831270620427108,0.0,0.5326626216448065,0.0105098687164382,0.0572634389105794,0.711771677423533,0.0,0.0120994893374399,,,0.0,0.0175217296657189,0.535529527148817,0.3795840329698272,CN(C)CCN,2,1.890246162,CN(C)CCN
12090,0.4424277214822334,0.9586255226792694,0.0239276311882657,0.2383924234731025,0.5234379925133672,0.0473060819358058,0.0110439125477584,0.0234512669090392,0.3468418118605329,0.3940680970873909,0.106069357373655,1.0,0.5006130104310734,0.357352813654213,0.1750153938700232,0.9505406856615538,0.0055595223406923,0.422463610008102,0.0217093802194644,0.0820684711735597,0.856752892935286,0.0921458102662198,0.0238311426253481,0.2973499900910314,0.1585932280605275,0.0757376624428639,0.034850040061203,0.4879005594440686,0.0,CC(=O)OC1(C(C)=O)CCC2C3C=C(C)C4=CC(=O)CCC4C3CCC21C,2,2.0247072740000003,CC(=O)OC1(C(C)=O)CCC2C3C=C(C)C4=CC(=O)CCC4C3CCC21C
3313,0.4395907195873074,0.7312465565547837,0.016017735901344,0.3417406782168418,0.4029432992201182,0.0252681807945478,0.0116828886383286,0.0103867997195363,0.3544952088973283,0.3445510578806294,9.134120781371808e-05,1.0,0.5163339811206057,0.3566924130447051,0.2492924041590602,0.947308335910564,0.0,0.6003470929624868,0.0145327849715342,0.0,0.7123641740965984,0.0231113592555256,0.011704544040074,0.1814961878691241,0.0274887336643547,0.012091962873991,0.0347446425142951,0.4882607461240756,0.0,Oc1ccc(-c2ccc(O)cc2)cc1,2,1.645720904,Oc1ccc(-c2ccc(O)cc2)cc1
12084,0.4423070354191922,0.9361502993469768,0.0140659949721886,0.2657464958505716,0.4436336539776049,0.0353011962482369,0.0111092532233907,0.019454453114988,0.3490819918969475,0.4559246808376595,0.0584224106444807,1.0,0.5008531851771104,0.357129241939247,0.1568399476148902,0.9494416165113814,0.0,0.3931985651725267,0.0127619834413893,0.0,0.8565423739493403,0.0088432731222457,0.0190583949216014,0.0994650089810749,0.0140064392381388,0.0060459814369954,0.0348416645161989,0.4879380281561817,0.0,CCCOC(=O)COc1cccc(C(C)(C)C)c1,2,2.143254273,CCCOC(=O)COc1cccc(C(C)(C)C)c1
1104,0.1778725460120187,0.5111352619379916,0.0,0.2272849528459616,0.3490461679268912,0.0,0.2091793887522954,0.0054506833047608,0.3524254231748892,0.1959694961430251,0.0861037541776324,1.0,0.4206387954748756,0.3610606279836926,0.1109700236625922,0.96866340457823,0.0,0.7305522304184923,0.0,0.0233178474462912,0.3120134566134461,0.0,0.0056707437827075,,,0.0,0.5908965419372434,0.7919183731048829,0.0,CCCCCCCCCCBr,2,1.905101351,CCCCCCCCCCBr
1358,0.5737781479636739,0.7270662358624864,0.0266949068667234,0.2928199619383835,0.4329337459946378,0.0354438884111308,0.0106830617653094,0.0249800249207224,0.3488738304247943,0.4648229088034522,0.0295314241124171,1.0,0.6222001321103616,0.3574515849418301,0.1844240524139722,0.951093237267534,0.0121067714058457,0.4423646397412955,0.0242201109893859,0.0535126528546587,0.8566219409459179,0.0063445084526332,0.0312211876827331,0.0792701007055655,0.0349164124699611,0.0069812980203296,0.0348444029898796,0.4879110751238948,0.1443526960813128,CCNC(=O)C(C)OC(=O)Nc1ccccc1,3,1.3733669919999998,CCNC(=O)C(C)OC(=O)Nc1ccccc1
12853,0.5747587188809791,0.9377495288386892,0.0143945842158395,0.2623876701731694,0.5060520849179172,0.0126340903972739,0.0111215194743264,0.034047371704228,0.3545334586625924,0.3314663984557627,0.0939922483573407,1.0,0.500640070247919,0.3571796967679149,0.1672880170864931,0.9497178405493268,0.0055595223406923,0.5357983597531757,0.013060110271008,0.0799728572640617,0.7152689039523543,0.025165482069133,0.0200174343570561,0.1962623260145262,0.0209228410947199,0.0238604314330613,0.0347354063714388,0.4883120624782786,0.1056720639863867,CC1CCCC(C)N1CCCC(O)(c1ccccc1)c1ccccn1,1,3.129878537,CC1CCCC(C)N1CCCC(O)(c1ccccc1)c1ccccn1
6980,0.4401367730125933,0.9351948028987188,0.00730814149132,0.2661709461948346,0.2993397642057884,0.023439002723562,0.0065889075219784,0.025760988313889,0.3544866048859644,0.2959192173091924,0.0287893285198262,1.0,0.5048191033865701,0.361265809689579,0.1143505040082547,0.9695335933667768,0.0,0.4933493649466852,0.0066306280418814,0.0,0.8536750088259086,0.0155408083777263,0.0130664462961342,,,0.0064127317095412,0.0347632453468302,0.4881875413844513,0.0,CC1(C)COCCO1,2,1.587935349,CC1(C)COCCO1
12775,0.5842387003536083,0.7632571241698167,0.6938577564876574,0.1185466476328396,0.933733463519918,0.6111470447392136,0.1357082029790596,0.6313256211946475,0.3468281023862583,0.5792046545622912,0.8571724863332081,1.0,0.6556129453361328,0.3566594546781276,0.1658113715237387,0.848954351998083,0.6686673960889393,0.5519312355981157,0.6477074765180212,0.5690238326384025,0.8637686559352938,0.0558971330729627,0.6641413238706837,0.0,0.0,0.0448570050097384,0.1745117626583764,0.4878636936042293,0.2311818910002989,CCC(C)C(NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(NC(=O)C(N)CO)C(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(N)=O)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(C)C)C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)NC(CCSC)C(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(C(=O)NC(CCC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(CC(=O)O)C(=O)NC(C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)O)C(C)C)C(C)C,0,5.438572618999999,CCC(C)C(NC(=O)C(CCC(=O)O)NC(=O)C(CO)NC(=O)C(NC(=O)C(N)CO)C(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(N)=O)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(C)C)C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)NC(CCSC)C(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(C(=O)NC(CCC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(CC(=O)O)C(=O)NC(C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)O)C(C)C)C(C)C
5129,0.5736075767575117,0.936140237936794,0.0262871394920722,0.2475693269344243,0.3827145327984492,0.0363584774466237,0.1356103660027602,0.0339522227466499,0.3472358723709839,0.4238041506446257,0.0364443961853925,1.0,0.7149080986286228,0.3612280310262549,0.1861022165983869,0.8506234199202597,0.0224972981827767,0.5531847707189442,0.0517232089940913,0.0251673370741379,0.8558272330277998,0.0,0.034791429047511,0.0213118718430335,0.0239506741958061,0.0,0.174507068658508,0.4879123641897541,0.0944044043957885,CC(C)(S)C(=O)N[C@@H](CS)C(=O)O,3,1.6312551709999998,CC(C)(S)C(=O)NC(CS)C(=O)O
9646,0.5736091104797263,0.9352197893478766,0.0224826302975118,0.2714342908473914,0.4793530324435686,0.047020697610018,0.0117192733398392,0.0331948356337908,0.3253772152220843,0.4190795039450214,0.0286976568648714,1.0,0.5764028321536766,0.35644047046626,0.1901447835468668,0.9461228429479904,0.005497857406268,0.3766051583112259,0.0203983405470447,0.0265811120099755,0.8556950612449439,0.0138140518913122,0.031267208005662,0.1189381836523699,0.0573109837035973,0.0045344860777466,0.0348131348688682,0.4879979691585708,0.0555000328226729,C#CC(C)(C)NC(=O)C=Cc1cc(OC)c(OC)c(OC)c1,2,2.726080597,C#CC(C)(C)NC(=O)C=Cc1cc(OC)c(OC)c(OC)c1
1409,0.5911432759596196,0.7051639495768619,0.0129337476988855,0.305261758515147,0.3813394772067081,0.0,0.0064525853175351,0.0183580028414777,0.3418338874086802,0.2371472203306841,0.0773713700616424,1.0,0.5143603678795418,0.3615737953406808,0.100419296316034,0.971255083208014,0.0,0.5629701826098804,0.0117347030405344,0.0572634389105794,0.8586001041598076,0.0,0.0191523129144659,,,0.0,0.0349000468324485,0.4858769996390397,0.1941181039940085,CCCCCN(CCCCC)N=O,2,2.027172475,CCCCCN(CCCCC)N=O
12131,0.9958088092853006,0.7465201335807903,0.0215245749124091,0.2833163317916567,0.4819565968065921,0.0580831824388725,0.0118071885092543,0.0171051647851753,0.3472307620007849,0.3999304973384056,0.0197823962175663,1.0,0.6123709832450348,0.3566213948925242,0.2498934549479233,0.9469752369020056,0.0233472539076359,0.5277905428209617,0.0195291032847829,0.1033059148562099,0.9953485340894518,0.0238761774434119,0.0288308006406686,0.2585420385527838,0.1053209612500531,0.0112819549522427,0.0608378064822977,0.4132079116368082,0.0,CC(CC(=O)c1ccc(-c2ccc(F)cc2F)cc1)C(=O)O,1,3.356185736,CC(CC(=O)c1ccc(-c2ccc(F)cc2F)cc1)C(=O)O
4642,0.5743389837409396,0.7516743555269728,0.0098735129357271,0.2803473401898816,0.5001572876504693,0.023439002723562,0.0660274957378136,0.0393634696570209,0.3528804428484217,0.4539919262863273,0.0103079165089854,1.0,0.599556957084235,0.3574118338036965,0.2008051170896709,0.9507969712786212,0.0,0.4125142386409808,0.0089581724466155,0.0792362395844009,0.8541143429780195,0.0230747869691176,0.0337920635026925,0.2507756439146692,0.0766917088571814,0.0112819549522427,0.204001787706609,0.4882007506658591,0.1113389404722715,CC(CN(C)C)CN1c2ccccc2OCOc2ccc(Cl)cc21,2,2.762000465,CC(CN(C)C)CN1c2ccccc2OCOc2ccc(Cl)cc21
11877,0.5749709914821339,0.7648884682528796,0.0203369029474059,0.2638514241975964,0.5090608955716299,0.0118621935246749,0.0119468483136389,0.0602916472969245,0.3491288594358859,0.3874557273267426,0.0660363566379191,1.0,0.548020996744979,0.3564209063574808,0.1700610710343886,0.9460372157020606,0.0,0.5180321941381592,0.0184515364307393,0.2394550651248204,0.8556563641162325,0.063904717208185,0.0336939906604254,0.2775169652201719,0.1531140091793007,0.0350301541738724,0.034805251653691,0.4880203154523708,0.2095154115653625,CCN(CC)C(=O)NC1CC2c3cccc4[nH]cc(c34)CC2N(C)C1,1,3.5320801260000003,CCN(CC)C(=O)NC1CC2c3cccc4[nH]cc(c34)CC2N(C)C1
197,0.5735991394461586,0.7398530732238319,0.0164255032759951,0.28341223136675,0.4435299004624903,0.0243535917590549,0.0110111983584187,0.0307974968693874,0.3417678907971019,0.3395338609332022,0.047921164468303,1.0,0.5228814932288436,0.3572096715080731,0.15057375343378,0.9498275210651912,0.0060587090966886,0.3833415781439566,0.0149027495914225,0.0550633054280542,0.8536010556763249,0.0103605389184842,0.0190210732184615,0.1312119618873951,0.0256924896526316,0.0060459814369954,0.0347572364949034,0.4882128409828072,0.0672605567605423,C=CCc1ccccc1OCC(O)CNC(C)C,2,2.625964328,C=CCc1ccccc1OCC(O)CNC(C)C
6781,0.4423350932137808,0.9381236759270452,0.0171697777073972,0.239922743971572,0.5032298752556441,0.0354438884111308,0.0096567703463397,0.0181134609416756,0.3472516115584351,0.3920477652527053,0.1250183167908167,1.0,0.4747053893824426,0.3588939316563715,0.1475670688149854,0.9580862394182316,0.0,0.412202700854366,0.0155780248199565,0.1101580060589214,0.8566047355128877,0.0837482488758132,0.0181353479563693,0.2646662812361312,0.0872261808612092,0.080891210715275,0.0348439526069675,0.487913055243537,0.0,CC(=O)OC1CCC2C3CCC4CC(=O)CCC4(C)C3CCC12C,2,1.977702706,CC(=O)OC1CCC2C3CCC4CC(=O)CCC4(C)C3CCC12C
783,0.5736025173301409,0.9367219785092676,0.004762564579663,0.2617513628384862,0.5172634739905686,0.0,0.0114418202711997,6.257541731269304e-05,0.3468524367664073,0.3157227032794116,0.0803397524320059,1.0,0.4237726299753649,0.357177686763332,0.1635692892933133,0.949778963284282,0.0,0.5893244720370088,0.0043210430847147,0.0497618667987381,0.5917943588516635,0.0207210778369684,0.0068827814846517,0.2127627719089189,0.0395860441564838,0.012091962873991,0.0174600896704676,0.5356917356923664,0.0479835485638572,C=C(C)C(C)(C)Cc1ccc(Nc2ccc(CC(C)(C)C(=C)C)cc2)cc1,3,1.683134729,C=C(C)C(C)(C)Cc1ccc(Nc2ccc(CC(C)(C)C(=C)C)cc2)cc1
12153,0.4403236658306373,0.9363790088770678,0.0109622122369801,0.2526576897543018,0.541769304844692,0.035158504085343,0.0118176751796315,0.019590580006277,0.3417661194399018,0.3698965491521019,0.0462540967518062,1.0,0.4838791854563805,0.3568895824745047,0.2111046853745918,0.9482546954759448,0.0055595223406923,0.3753793836545047,0.0099459420628221,0.1026564339470801,0.8541218229113654,0.0422818729152641,0.0197794207719725,0.3801072977050463,0.145213076251479,0.0219656453513169,0.0347738059647147,0.488177393577926,0.0,C=CCOc1ccc(C2c3ccc(OC)cc3OC(C)(C)C2c2ccccc2)cc1,2,2.903652034,C=CCOc1ccc(C2c3ccc(OC)cc3OC(C)(C)C2c2ccccc2)cc1
9840,0.5749417591604813,0.7261453116204961,0.0129020764464854,0.2664765057988295,0.3961213866189496,0.0126340903972739,0.0075139645189867,0.0172942366180918,0.3524244715864598,0.3088507671443454,0.0972453016027101,1.0,0.4697648425938873,0.3605221007447298,0.0998150188964933,0.9661170139419056,0.0,0.5481059077446413,0.0117059679244266,0.0280895348853616,0.7181567104745312,0.0,0.0122310608060401,0.0790075209668313,0.0239506741958061,0.0,0.0347354988017637,0.4883117915717812,0.0874354093494764,CCCC(CCC)C(C)/N=C(\O)CC,2,2.454492057,CCCC(CCC)C(C)N=C(O)CC
12156,0.5765177877291443,0.7676349678335417,0.025127179872919,0.3195634898406368,0.4479841990608604,0.0118621935246749,0.0095248554756867,0.0221368770507047,0.3489019799102204,0.4464415631285197,0.029998971518738,1.0,0.6258663940087307,0.3584701903633348,0.2072377136713593,0.9563959975741686,0.0,0.4698196624025747,0.0227977227420484,0.0806509566098299,0.8558589690216067,0.0276419261339603,0.032597238917555,0.1215100229084004,0.0668855020008918,0.0078247811925409,0.0348151252200155,0.4879704980357641,0.2171133377035354,CCCNC(=O)c1cnc2cccc(C)n2c1=O,1,2.99172567,CCCNC(=O)c1cnc2cccc(C)n2c1=O
12277,0.5736617081204745,0.7290460889406365,0.0230725073734634,0.2857485156776582,0.4025803250706998,0.0126340903972739,0.010956069128948,0.0179482904210992,0.3545102401872799,0.3179136795631057,0.0369624935745404,1.0,0.560532234190794,0.3572221663229592,0.1645405587745056,0.9499656581627948,0.0060587090966886,0.6150169487380935,0.020933532084553,0.0799442388274233,0.7113067652916374,0.0231113592555256,0.0182109535857845,0.1374728062198435,0.0316580526978606,0.018871444856078,0.0347353487097212,0.4883121515807299,0.1658686485800074,Nc1cccc(C(O)CNC2CC2)c1,2,1.772010095,Nc1cccc(C(O)CNC2CC2)c1
10257,0.5734054294056923,0.7395709601826661,0.0206021496862566,0.3367777870805279,0.3209050782801613,0.0,0.0109718683311647,6.257541731269304e-05,0.3543451502614699,0.318817686587839,0.0103079165089854,1.0,0.5299655822266747,0.3571764559079389,0.1696892192780546,0.9497980605783432,0.0,0.6096560635679454,0.0186921930281424,0.0497618667987381,0.593804370529037,0.0179449798006093,0.0116059867233491,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.0174353891544324,0.5357255137186078,0.2427346104826187,Cc1ccc(N)cc1N,1,3.223645269,Cc1ccc(N)cc1N
11983,0.5736754064707601,0.9354204146783556,0.0358874878758486,0.256613801614535,0.4409601709922887,0.0471633897729119,0.0076943206978927,0.031846908677294,0.3472119761821973,0.4641330780660986,0.0688218624769675,1.0,0.5884086857234758,0.3603124632980411,0.124746210016668,0.9649945692601096,0.0174709661445171,0.4292809109853103,0.0325604784396831,0.0501208538930757,0.8568374142027431,0.0,0.0364822041372294,0.0373614419449615,0.0095048313534425,0.0,0.0348579355633607,0.4878626767215225,0.1257883969236308,CCCC(C)(COC(N)=O)COC(=O)NC(C)C,2,2.29495696,CCCC(C)(COC(N)=O)COC(=O)NC(C)C
5201,0.440760487769833,0.7052089042837216,0.0109622122369801,0.2990952420684347,0.3672562152834038,0.035158504085343,0.0079274410124507,0.0264574637628486,0.3524254202282981,0.3658059613379016,0.0400225475998587,1.0,0.5048191033865701,0.3599591127222447,0.1143505040082547,0.9631625476547186,0.0,0.3739286789366508,0.0099459420628221,0.0843881193758274,0.8540534501335543,0.0,0.0193642924922572,0.032271867664813,,0.0,0.0347886564816311,0.4881476106584619,0.0,CCO/C=C/C(OCC)OCC,2,1.85,CCOC=CC(OCC)OCC
5750,0.5741874413639214,0.9366384216288256,0.0506858805597893,0.1159542319461277,0.5499372598379372,0.0708877768222617,0.1356455247717063,0.0583405013273103,0.3488812602398901,0.46404899494001,0.0928542592353541,1.0,0.6549312658050078,0.3572443400168319,0.1947463726629359,0.8493471765069961,0.0578678798625888,0.4431619696871858,0.0550744419101668,0.0207670701090875,0.8571099293839584,0.1329950562715838,0.0635162552847046,0.1284422579497978,0.1449724067967664,0.1427529034332523,0.1745017046598801,0.4878825828944201,0.118172119295234,CC(C)(C)C(=O)OCOC(=O)C1N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1(C)C,3,1.887950956,CC(C)(C)C(=O)OCOC(=O)C1N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1(C)C
12993,0.5747147410734545,0.935432166954458,0.0191690255151527,0.2612192116328914,0.583522794566669,0.0353011962482369,0.0117528040625479,0.0167971046359763,0.3490757379760899,0.4289405449521599,0.1943080571212463,1.0,0.4757014725642754,0.3566286639370197,0.1475196853960116,0.9469569765791732,0.0,0.3823831565835178,0.0173919290242632,0.0785581194665064,0.8566417795638596,0.0366802382286902,0.0261496563342576,0.3227160211433129,0.1614695376938993,0.0143621433199562,0.034841466818244,0.4879392777646895,0.0320954726881633,Cc1c(C)c2c(c(C)c1OC(=O)c1cccnc1)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2,3,1.552921987,Cc1c(C)c2c(c(C)c1OC(=O)c1cccnc1)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2
3804,0.5741218346756056,0.7425027336157717,0.0343276786951443,0.118013514407783,0.4272491740703292,0.0482206709712987,0.1356450031561584,0.0521266178047195,0.3472443284158042,0.4246922026576667,0.0368708219195856,1.0,0.7384078887198137,0.3616176623737508,0.2139397542888888,0.8494103147008433,0.0179191347536206,0.5197092408601622,0.0402327544404733,0.0532568719594996,0.856003137414749,0.0402688385861664,0.0437440706176,0.0962308257622312,0.0562755487149115,0.0486810216400186,0.1745016954456394,0.4879009374526234,0.1642946142032256,O=C1CCC(C(=O)N2CSCC2C(=O)O)N1,3,1.484783701,O=C1CCC(C(=O)N2CSCC2C(=O)O)N1
9673,0.5742297421612526,0.7353239364942472,0.0012826857222035,0.2895645191685913,0.3566592993364288,0.0,0.0109459046072148,0.0192645932147105,0.3528848587101396,0.289307167764958,0.0192231771562905,1.0,0.4554610625132194,0.3572400301533296,0.1494813004084573,0.950022641137161,0.0,0.5340265624105694,0.001163772202367,0.0264315859727644,0.7120125315237696,0.0051802694592421,0.0065910532200813,0.0612533319278681,0.0145070877644708,0.0069812980203296,0.017520244262481,0.5355400763216898,0.1127857620353801,CC(c1ccccc1)N(C)C,1,2.55062722,CC(c1ccccc1)N(C)C
11149,0.574264648179786,0.7121066158463554,0.0162829826401947,0.3610520803560985,0.3558880310832987,0.0118621935246749,0.0106769614188507,0.0132837250298512,0.3490405585395104,0.3913467738295932,9.134120781371808e-05,1.0,0.6127182829892746,0.3574515822776148,0.1944424727586091,0.9510932399011643,0.0,0.5808222886054157,0.0147734415689373,0.055712786337184,0.8556461730988688,0.0063445084526332,0.0185067703168772,0.0521474068576111,0.0072535438822354,0.0069812980203296,0.0348052076498546,0.4880205204517401,0.2182147479886219,CNC(=O)Nc1ccccc1,2,1.640056549,CNC(=O)Nc1ccccc1
12763,0.5742505608262636,0.7454165673348311,0.0306973613887844,0.2868535121495709,0.6054318678840285,0.0706023924964739,0.0128897379982223,0.0894655794270699,0.3488820793713804,0.408275101252725,0.0379892600421372,1.0,0.5553176505788997,0.35589408308781,0.1966107452234122,0.9434196817242794,0.0,0.3745552118306726,0.0278515112875127,0.1717903167317382,0.8569089693284012,0.0595642878816953,0.0523887527830418,0.4338366951469199,0.1292046052596351,0.0318266606475809,0.0348654440651242,0.4878635274132085,0.0631624988164022,COc1ccc2cc(C(C)C(=O)OCCN3CCN(CCOC(=O)C(C)c4ccc5cc(OC)ccc5c4)CC3)ccc2c1,3,1.777238273,COc1ccc2cc(C(C)C(=O)OCCN3CCN(CCOC(=O)C(C)c4ccc5cc(OC)ccc5c4)CC3)ccc2c1
8449,0.4407295425490585,0.937854760665345,0.0067578534808685,0.0139185432932258,0.295765875021368,0.0112944136475237,0.1417285943426409,0.0190341658660676,0.3512769620635886,0.353364680402794,9.134120781371808e-05,0.9125432342768404,0.7208618872656752,0.3674066447926733,0.2188783423521007,0.8314301003944405,0.0047122884184654,0.53782098392626,0.0369174404195326,0.0,0.8536793777146442,0.0,0.0310809489505804,,,0.0,0.1747505130632583,0.4881800175971832,0.0,CSP(=O)(SC)SC,0,3.797680628,CSP(=O)(SC)SC
3750,0.4422705792988284,0.7299663980441046,0.0104119242265286,0.2954290919956114,0.3718093961342937,0.0235816948864559,0.0109073034146816,0.0122672651412479,0.3491376037340739,0.4182439978068413,0.0295314241124171,1.0,0.5163339811206057,0.3572673810819836,0.1900615128184775,0.9501184949560124,0.0,0.4153834635844587,0.0094466694204486,0.0,0.8565525147368378,0.0051802694592421,0.0122808659840477,0.0701118917017546,0.0239506741958061,0.0069812980203296,0.0348392860597717,0.4879543794741543,0.0,CC(C)OC(=O)c1ccccc1,2,1.647064647,CC(C)OC(=O)c1ccccc1
491,0.442606157520937,0.7086296619501342,0.0208238484530572,0.2885150298213953,0.3507691524222135,0.0471633897729119,0.0053141561705463,0.0249803446982472,0.3468281540980173,0.3963231950247754,0.0397479994135888,1.0,0.5653938957419178,0.3624524427620562,0.149425523764826,0.9752998833368872,0.0,0.4125273044072016,0.0188933388408972,0.0605793367357737,0.8568493213080121,0.0,0.0240169663707624,0.0213118718430335,0.0140064392381388,0.0,0.0348578738907038,0.487863121036045,0.0,CC(=O)OCC(C)OC(C)=O,3,1.204535037,CC(=O)OCC(C)OC(C)=O
12454,0.5751850768316278,0.7368174563056132,0.0221065341752607,0.2954295808758625,0.4346581705250197,0.0474125956648115,0.0106831809083571,0.0184268303756598,0.3472402136008752,0.4948671388215843,0.0397479994135888,1.0,0.6134713184490088,0.3574515593995065,0.1933146169834907,0.9510931552248568,0.011973108738249,0.432715821051837,0.0200571110432642,0.0302896683678868,0.8571454204200721,0.0051802694592421,0.0318573047301037,0.0717977459952981,0.0290743092878209,0.0069812980203296,0.0348637426920925,0.4876431459796194,0.0811136195412859,CC(=O)ON(C(=O)OC(C)C)c1ccccc1,2,1.843736457,CC(=O)ON(C(=O)OC(C)C)c1ccccc1
1746,0.5750392960258475,0.7404814349199801,0.0165561471921455,0.2829349769975925,0.4239867771557531,0.0243535917590549,0.0660273187200397,0.0184991019001154,0.3523428693490447,0.4428987412394346,0.038731355634728,1.0,0.6208187732751905,0.3571903798511326,0.1912482265457577,0.9496179749839548,0.0,0.4623139920019747,0.0150212819453673,0.0308318529378149,0.8539757113823163,0.01366484520812,0.0244328917252262,0.1164058585191087,0.0586042165137669,0.0052359735152472,0.2040017846311163,0.4882159802156391,0.0722300727394602,CCC(C)c1ccc(Cl)c(O/C(O)=N/C)c1,0,3.684338988,CCC(C)c1ccc(Cl)c(OC(O)=NC)c1
11487,0.439421700621331,0.7120847565690432,0.008008867950672,0.3314471370106602,0.3204701572930655,0.0126340903972739,0.0111390818805575,0.0052246875684245,0.3526843357688706,0.2989940440737693,0.0200569444038362,1.0,0.4817984274499101,0.3570640265011697,0.1798932246084694,0.9491491935658448,0.0,0.5947298250786865,0.0072663924857671,0.0,0.7110164525690192,0.0125062767852494,0.0057393292849552,0.0851659693582735,0.0048356959214902,0.0060459814369954,0.0347353022705458,0.4883122888986471,0.0,Cc1ccc(CO)cc1,2,1.495889302,Cc1ccc(CO)cc1
4794,0.1782167505034355,0.7107685379741382,0.0,0.2310212856872196,0.3198848875664945,0.0,0.2091794601723851,6.257541731269304e-05,0.35258808844049,0.2955015827258676,9.134120781371808e-05,1.0,0.4955915634770945,0.3571132826886525,0.2752478495317088,0.9493307341857798,0.0,0.6040842156064972,0.0,0.0,0.5759904130551337,0.0063445084526332,0.005703853400214,0.0573864152797742,,0.0069812980203296,0.5908965417324045,0.785597814565534,0.0,BrC=Cc1ccccc1,2,2.165654975,BrC=Cc1ccccc1
2817,0.4401380780747306,0.7288514702866803,0.0099210198143272,0.2623732043636899,0.349294833646618,0.023439002723562,0.0077059541329869,0.025252598480825,0.674859133739525,0.3087804025555641,0.0555355772403359,1.0,0.5152304521268286,0.3603643662043299,0.1556474179047399,0.9652891957767146,0.0,0.5077301717583085,0.0090012751207772,0.0,0.8536174506560422,0.0758812555883491,0.0129189601671052,0.110242465987109,0.0426752498792811,0.0874079444110112,0.034763270827063,0.4881935499546538,0.0,C1CC2OC2CC1C1CO1,2,1.754875328,C1CC2OC2CC1C1CO1
7995,0.4403443139383296,0.7403023377637619,0.0109622122369801,0.2699869697486325,0.4540986492023966,0.035158504085343,0.1358647371914627,0.0257129636181543,0.3491063571635278,0.383338680864649,0.029998971518738,1.0,0.562880493468298,0.3570605821024104,0.1874071405748521,0.8452623364570929,0.0,0.3778554400657791,0.0214723155115748,0.0,0.8539632205053772,0.0126890169052664,0.0251731989805469,0.1484626346185285,0.0305022958324329,0.0052359735152472,0.1745121587697071,0.4881758034527763,0.0,CCCOc1cc(/C=C/C(=S)OCC)ccc1OC,2,2.461,CCCOc1cc(C=CC(=S)OCC)ccc1OC
5986,0.4394280202766294,0.7120975458204487,0.008008867950672,0.3014448858481821,0.3981662883516578,0.0126340903972739,0.0109663228081435,0.0052246875684245,0.3526664726252838,0.3308450952581698,0.0671547947604707,1.0,0.4404498856054729,0.3572336543974037,0.1423386076392617,0.9499441395148024,0.0,0.6111865221496896,0.0072663924857671,0.0,0.7121834418575212,0.0125062767852494,0.0058442034010972,0.0932740584777208,0.0048356959214902,0.0060459814369954,0.0347353969924956,0.4883122010901944,0.0,CCCCCCCc1ccc(O)cc1,2,1.739915757,CCCCCCCc1ccc(O)cc1
9882,0.573245524958151,0.7399170797489906,0.0103010748431283,0.2810490389267131,0.3752369893816948,0.0,0.0112260356219646,0.006170181927118,0.3548451990743013,0.2864190849358257,0.0469045206894423,1.0,0.4578751225825699,0.3570322460943119,0.1650048284255365,0.948999454879811,0.0,0.5859482378064147,0.0093460965140712,0.0264315859727644,0.5931670506741208,0.0145902112202397,0.0058793974775627,0.148694949951058,0.0239506741958061,0.0060459814369954,0.0174248631181859,0.5357766244034845,0.0922239502728499,NC1CCCc2ccccc2C1,1,2.776130573,NC1CCCc2ccccc2C1
163,0.5818320297767687,0.7462096517336583,0.0341574457134939,0.3317216673008763,0.3873855475169429,0.0243615874488421,0.0109676744641737,0.0100163783928855,0.3468508862472576,0.4710174631309444,0.0103079165089854,1.0,0.7291038321368138,0.3571856511799423,0.2607911864350137,0.949826802709902,0.0097736152339144,0.5244193234836141,0.030990822722293,0.0508776311414073,0.9953569422081576,0.0128886858791925,0.0360607673712387,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.0349774847656408,0.4852275402293255,0.1936803520239909,Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],1,2.62591614,Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
12044,0.1401075501728106,0.7107685379741382,0.0,0.3581327803562572,0.3198848875664945,0.0,0.0111630928621957,6.257541731269304e-05,0.35258808844049,0.2905059485911304,0.0103079165089854,1.0,0.3889037053589472,0.3570705812758251,0.194526716823808,0.9491861609039606,0.0,0.600134473364824,0.0,0.0,0.5759905288909491,0.0063445084526332,0.0,0.0573864152797742,,0.0069812980203296,0.0027609346228326,0.7855319579716795,0.0,CC=Cc1ccccc1,2,1.51623781,CC=Cc1ccccc1
681,0.4422906812404716,0.9352065333698292,0.0184207921772006,0.2566511520464613,0.4559028096166861,0.0362157852837298,0.0109435140078315,0.0174293772923597,0.349119890465372,0.4309047457821072,0.0681714385393314,1.0,0.50180916989886,0.3572517054821022,0.1668832795479316,0.949994406225945,0.0059250464290919,0.4165407905259779,0.0167130619062157,0.0,0.8565537092600756,0.0307594916684928,0.0185141859675695,0.1476704591896702,0.056942298091203,0.018871444856078,0.0348409361670176,0.4879419727681695,0.0,CC1CC(OC(=O)c2ccccc2O)CC(C)(C)C1,3,1.622929914,CC1CC(OC(=O)c2ccccc2O)CC(C)(C)C1
4910,0.5820906609656677,0.7572220472583941,0.0592450365209129,0.3238523158348401,0.4248485653598969,0.0491764715705371,0.0107123135802825,0.0201553920317838,0.3468508420700094,0.5475206263080399,9.134120781371808e-05,1.0,0.7391581591291535,0.3573887343668153,0.3166989130298561,0.95082070187589,0.0373029584978025,0.5247424170835897,0.0537526265692066,0.0,0.9955138347989952,0.0133433494875158,0.0600567182643859,0.0659836393778577,0.0512502846513989,0.0045344860777466,0.0349985785389678,0.4852275401528854,0.2364130235051341,O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1,1,3.0590026760000004,O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
8211,0.4415805469685243,0.9365282393029604,0.0135157069617371,0.2653992742422877,0.5073652196800972,0.0237243870493498,0.011960039279557,0.011754967018168,0.3489242325067523,0.3819051836306076,0.0861037541776324,1.0,0.4663992956111389,0.3567115808941503,0.1953594823118548,0.9474245633796604,0.0058740282821991,0.5316974984425356,0.0122627107990158,0.048677497658882,0.8558256650694386,0.0636658927780391,0.0119566499707932,0.2378711599055629,0.1766875504520579,0.0306906389537127,0.0348148537600509,0.4879716171930652,0.0,CC(C)(C)c1cc(C2C(=O)c3ccccc3C2=O)cc(C(C)(C)C)c1,1,3.236541157,CC(C)(C)c1cc(C2C(=O)c3ccccc3C2=O)cc(C(C)(C)C)c1
5608,0.5732475460195439,0.9410116102009792,0.0318256497555375,0.0322118887126552,0.3732488819438992,0.0320905086442613,0.135916573835319,0.013174307200049,0.3457633112104722,0.4536054686791519,0.0175316273635084,1.0,0.7293184799661174,0.3572023850347441,0.2217286613828007,0.846193485630731,0.0100431069485116,0.5667421987639516,0.0318852032111491,0.0,0.8550247897458407,0.0149541498338411,0.0297091636712729,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.1745516885365511,0.4879634429669164,0.0916923054010597,Cc1ccc(S(=O)(=O)O)c(N)c1,3,1.343956389,Cc1ccc(S(=O)(=O)O)c(N)c1
5076,0.5736071039567257,0.7080197740512219,0.0262871394920722,0.2839697893739061,0.4484804199070811,0.0363584774466237,0.0073392924677528,0.0238464449461334,0.3472393766318211,0.3934442956604934,0.1057948091873851,1.0,0.5182658869809077,0.360745937611422,0.1168995679220573,0.9671573387318634,0.0059250464290919,0.5493540340076459,0.0238501463694976,0.084810789226013,0.8558237933884429,0.0,0.0236797221335716,0.0897392377671702,0.0053248079120646,0.0,0.0348431202769019,0.4879123593153791,0.0653776796494272,CC(C)CCCCCC(=O)NCCCCCC(=O)O,2,2.1325814480000003,CC(C)CCCCCC(=O)NCCCCCC(=O)O
3169,0.4414720028324725,0.9376377434324744,0.0104119242265286,0.0234568533530872,0.3160124339756102,0.02248664393561,0.1391811234224899,0.0192942197070898,0.3505079005601642,0.371936028393446,0.0205244918101572,0.8959024493541328,0.6446085393798415,0.3637467160088192,0.1399174537661719,0.8415838181561798,0.0065219749053461,0.5208151897754124,0.0220577935022718,0.0291569930313105,0.8541544222093943,0.0,0.0254192968123478,,,0.0,0.1745771021342704,0.488149008713384,0.0,CCOP(C)(=O)SCC,0,4.447669577,CCOP(C)(=O)SCC
10944,0.4403443139383296,0.7403023377637619,0.0109622122369801,0.2699869697486325,0.4540986492023966,0.035158504085343,0.1358647371914627,0.0257129636181543,0.3491063571635278,0.383338680864649,0.029998971518738,1.0,0.562880493468298,0.3570605821024104,0.1874071405748521,0.8452623364570929,0.0,0.3778554400657791,0.0214723155115748,0.0,0.8539632205053772,0.0126890169052664,0.0251731989805469,0.1484626346185285,0.0305022958324329,0.0052359735152472,0.1745121587697071,0.4881758034527763,0.0,CCCOc1cc(C=CC(=S)OCC)ccc1OC,2,2.460989237,CCCOc1cc(C=CC(=S)OCC)ccc1OC
11014,0.5759247707853163,0.7434465970939783,0.0193630119361032,0.3375194157998985,0.3444451553734658,0.0126340903972739,0.0107211157364214,0.0153011462240094,0.3548218530329804,0.3956025083662181,9.134120781371808e-05,1.0,0.653662099173727,0.3573645612059244,0.2552057454956741,0.9508232651011632,0.0,0.5885563616499552,0.0175679316104236,0.0,0.7177969108763232,0.0350128756908236,0.01928969711862,0.0676609755660857,0.0274166778706938,0.0157914687087323,0.0347355061648027,0.4883118882912017,0.2525925783057127,Oc1nc2ccccc2[nH]1,2,1.818987413,Oc1nc2ccccc2[nH]1
12351,0.5736089071657939,0.7466402597527708,0.0167224212672459,0.3363109814192969,0.4260820840615115,0.0227906934468565,0.0107211419339421,0.006034055035829,0.3491485866151242,0.3874712108892845,0.0205244918101572,1.0,0.5733713187077236,0.3574514165353455,0.2226838679041301,0.9510928863406632,0.0,0.3632859256665467,0.0151721413049334,0.024880933399369,0.8558755889046689,0.0329093806809869,0.0191868267532211,0.1093988801892533,0.0654095241471157,0.0230131272941828,0.0348162043579795,0.4879678030846857,0.0790720825526622,Cc1cc(C(=O)Nc2ccccc2)c(C)o1,1,3.526767221,Cc1cc(C(=O)Nc2ccccc2)c(C)o1
11812,0.574046495021405,0.7408627155992245,0.0226568221857123,0.285174715608158,0.5402840488698655,0.058740198971799,0.0112106687315856,0.0586300635366076,0.3490946313939119,0.4260616679862151,0.0578631915832049,1.0,0.5414172745875327,0.3572349995796635,0.1670542485334334,0.9499392204756312,0.0,0.3750020357895459,0.0205563836856378,0.0264315859727644,0.8565853454111271,0.0222733964948232,0.0386183914035901,0.2366757925360142,0.0536152367282121,0.0112819549522427,0.0348470610151483,0.4879209579539197,0.043581127021208,CCN(CCCCOC(=O)c1ccc(OC)c(OC)c1)C(C)Cc1ccc(OC)cc1,2,2.44550008,CCN(CCCCOC(=O)c1ccc(OC)c(OC)c1)C(C)Cc1ccc(OC)cc1
12920,0.5764088561221168,0.7158235620306961,0.0034877966705595,0.3285338388752171,0.3004116429590775,0.0112994889368166,0.0054638266990378,0.0046793881286322,0.352683669048172,0.4638532355313808,0.0199652727488814,1.0,0.5157573930311546,0.3620915655108009,0.1322802352734762,0.9744140148900804,0.0,0.5676729914254561,0.0031644546613746,0.0,0.7140619965398695,0.0146520146520146,0.0139654365850739,,,0.0159894349973849,0.0177268511263154,0.5351212559311296,0.328591764906769,CC[n+]1ccn(C)c1,2,1.744949797,CC[n+]1ccn(C)c1
1737,0.4423429732730171,0.9379371007464604,0.0156139274332429,0.2565386287938009,0.4825794236344743,0.0345101948086376,0.0116309162046434,0.0060968568336358,0.3252447615128442,0.3995776878761579,0.070397725317104,1.0,0.4962460399375713,0.3565157710351117,0.1796468663834602,0.9464688032422977,0.0,0.3646940864256514,0.0141664122411594,0.024338748829441,0.8565900903803166,0.1554120341037343,0.0192412241693599,0.1273039373599814,0.0895610886219333,0.1690596101449803,0.0348443559252414,0.4879116442797618,0.0,C#CCc1cc(COC(=O)C2C(C=C(C)C)C2(C)C)c(C)o1,3,1.47765361,C#CCc1cc(COC(=O)C2C(C=C(C)C)C2(C)C)c(C)o1
4963,0.574940136061459,0.935209177597764,0.0878125061857914,0.1187148715162952,0.6260719925559098,0.0955267529071045,0.1356644233481676,0.0885744636675596,0.3468394357225481,0.4617431776185789,0.1220393449531226,1.0,0.6455657352300928,0.3566594554847327,0.1920215104704077,0.8490490372122083,0.0713475487448647,0.430209719955447,0.0887591817675687,0.1309864031813091,0.8570457912623214,0.0403563246952364,0.0927116058168842,0.4370762788849912,0.2528221472306525,0.0276498401809351,0.1745026223909511,0.4878632228731677,0.1484611375816782,CCC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O,3,2.152810407,CCC(C)(C)OC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(N)=O
325,0.5735993396799819,0.7125733458916215,0.0200795740216552,0.2834124161622365,0.453083759564337,0.0360730931208359,0.0109534483966349,0.0446634829838037,0.352424071520684,0.3395721589026675,0.047921164468303,1.0,0.538119430964551,0.3572395518680893,0.1404499049347349,0.9499785356592856,0.0060587090966886,0.3831246929759256,0.0182180636123632,0.0861669425935053,0.8536596759944768,0.0103605389184842,0.0251957675823169,0.1302102495407912,0.0191754998287492,0.0060459814369954,0.0347701705447014,0.4881797913131054,0.0637154279785372,COCCc1ccc(OCC(O)CNC(C)C)cc1,2,1.861853708,COCCc1ccc(OCC(O)CNC(C)C)cc1
12019,0.57377809007143,0.7102907552562583,0.0095251291593261,0.118688979249919,0.3189883944646096,0.0,0.1361199404067509,0.0220296946490836,0.3489075115784907,0.3115647964935805,9.134120781371808e-05,1.0,0.7362066990687985,0.3639574288822474,0.2893185967140251,0.842368026708776,0.0,0.6311084024587992,0.0407823135360356,0.0572634389105794,0.5846093279100002,0.0051802694592421,0.0313340065511977,0.0210798956867775,0.0072535438822354,0.0,0.1745384163389696,0.5356406409124916,0.2749290890790294,S=C1NCCNC(=S)S1,1,2.8709571510000003,S=C1NCCNC(=S)S1
8968,0.4423575216730404,0.7069603768947752,0.0213741364635087,0.3212673737369616,0.3928925176885941,0.058740198971799,0.0041001034509466,0.0533568336514327,0.3473352793008292,0.3921172960558254,0.0103079165089854,1.0,0.5455848542237022,0.3635590338718789,0.1253648603063735,0.9801428809538424,0.0,0.4128751151933565,0.0193926114832707,0.061393305533338,0.856566278283732,0.0,0.0314151440948994,0.0159808978234167,,0.0,0.0348466884472669,0.4879217889924356,0.0,COCCOCCOCCOC(C)=O,3,1.314325261,COCCOCCOCCOC(C)=O
7455,0.4394279238489682,0.7518559107995869,0.008008867950672,0.2286885544931597,0.3404179848404486,0.0126340903972739,0.2092527522880365,0.0052246875684245,0.354292941139341,0.3642447231250483,9.134120781371808e-05,1.0,0.6920215566217425,0.3574575878512899,0.4481656511200522,0.949908939296326,0.0,0.6262801991029232,0.0072663924857671,0.0195670613903706,0.7122290814908404,0.0195360195360195,0.0231950211354108,0.0659836393778577,0.0512502846513989,0.0045344860777466,0.5909140062819479,0.4883122468350198,0.0,Oc1c(Br)cc(Br)cc1Br,2,2.347548004,Oc1c(Br)cc(Br)cc1Br
379,0.6024018329564502,0.7459881495522013,0.0165442704724954,0.3234095488963614,0.3607578458841398,0.0118621935246749,0.0111312930589702,0.006034055035829,0.3491772215159112,0.3952259728566761,0.0097486974477096,1.0,0.6413052936581901,0.3570667057876168,0.273641675576493,0.9491564711465464,0.0,0.5347478219799164,0.0150105062768269,0.024338748829441,0.855656853168812,0.023850946298045,0.0192491573122875,0.0927653101892381,0.0345428495674741,0.0098936204627202,0.0348051316500065,0.4880207282187352,0.2283937042898939,O=C1N=NCc2ccccc21,1,2.596594124,O=C1N=NCc2ccccc21
5285,0.5959021380228438,0.9378652113502952,0.0284289079356281,0.0212424017821051,0.4633483351737203,0.0452961922260398,0.1429066531270936,0.0310026952190899,0.3490143698986939,0.4892315137751676,0.0205244918101572,0.8634233840356217,0.7369667281538855,0.3591683098434752,0.183949224704443,0.8269887033397746,0.0121868409716472,0.3864469066294461,0.0408433756577647,0.1135876174266732,0.8557940894628128,0.0166750357136659,0.0586406565087823,0.036269252916066,0.0318070413705537,0.0031415841091483,0.1748346645330732,0.4879887227943363,0.128342897278546,COc1c(OP(=S)(OC)OCC(C)C)cnn(C)c1=O,0,4.4110000000000005,COc1c(OP(=S)(OC)OCC(C)C)cnn(C)c1=O
4965,0.6024176372796524,0.9427521865852296,0.1569389734555315,0.0304173685986103,0.6483289797250184,0.2025760673192572,0.1361291120646027,0.1061369489404863,0.3449387316686004,0.518314794492089,0.0217624737713825,1.0,0.8052960699342442,0.3567619935012474,0.2829671152619402,0.8450060193217935,0.1282673276305029,0.5200648200031757,0.1604497045670873,0.0,0.8572674495379443,0.0455336762133498,0.185683457553316,0.3531046192236801,0.2308335968482652,0.0199459231468618,0.1745983251844997,0.4877607575341953,0.11224938239305,Nc1c(N=Nc2ccc(S(=O)(=O)CCOS(=O)(=O)O)cc2)c(S(=O)(=O)O)cc2c1C(=O)/C(=N\Nc1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1)C(S(=O)(=O)O)=C2,2,2.257152304,Nc1c(N=Nc2ccc(S(=O)(=O)CCOS(=O)(=O)O)cc2)c(S(=O)(=O)O)cc2c1C(=O)C(=NNc1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1)C(S(=O)(=O)O)=C2
7835,0.4427381580621679,0.9678359070116478,0.0374472970565529,0.2302425841855315,0.518662298832244,0.0832364828937479,0.0100276227439138,0.0609944983874194,0.3468282116030962,0.3994189433575876,0.1041991677483709,1.0,0.5534193555276185,0.3582744730250778,0.1758032383522501,0.955044269953532,0.0404103791122561,0.4106712999947517,0.0339756829079937,0.0842686046560849,0.8569172979768032,0.229669045913203,0.043894513616924,0.134714059285877,0.0886144612205296,0.1464874630629482,0.0348684928567948,0.4878634943452403,0.0,CC(=O)OCC12CCC(C)=CC1OC1C(O)C(OC(C)=O)C2(C)C12CO2,0,4.718999999999999,CC(=O)OCC12CCC(C)=CC1OC1C(O)C(OC(C)=O)C2(C)C12CO2
326,0.440203882116521,0.7403088121162432,0.00730814149132,0.3312076059640411,0.4562907832363608,0.023439002723562,0.0113373210364766,0.0072497633910528,0.3523635578980965,0.3829011034631101,0.0200569444038362,1.0,0.4866216358615258,0.3570523880294225,0.2078072262277355,0.9490407387536208,0.0,0.378842303343159,0.0066306280418814,0.0,0.8538135778965303,0.0190335253578997,0.0131558522187708,0.1768412229773511,0.0316580526978606,0.0122172715355769,0.0347656331853482,0.4881779069559493,0.0,CC=Cc1ccc(OCc2ccccc2)c(OC)c1,2,1.715199804,CC=Cc1ccc(OCc2ccccc2)c(OC)c1
13073,0.1320559947518134,0.7060793893070242,0.0,0.3706940899116767,0.1611874666934929,0.0,0.009226671376614,6.257541731269304e-05,0.345615297763056,0.217679975860052,0.0205244918101572,1.0,0.3578440242395344,0.3587618577187809,0.0947694261449322,0.9574582042834602,0.0,0.6180879718227617,0.0,0.0,0.5725767098829815,0.0,0.0,,,0.0,0.0022820052445739,0.7882395120391759,0.0,C=C(C)C,2,1.447994793,C=C(C)C
2782,0.5959064693026954,0.7702322625257685,0.0241176587026663,0.3157083610214918,0.4508406289463296,0.0111906166149052,0.0113345122307938,0.0151623148752094,0.3490713353778545,0.4702909601764924,0.0103079165089854,1.0,0.6445499730909815,0.3569691411169808,0.255429693380153,0.9487507496055742,0.0,0.4447001221114402,0.0218817909161114,0.0551706017672559,0.8572838854081077,0.0471451537639188,0.0332097668518565,0.1078575879446778,0.1174785285572153,0.0196365509128774,0.0348579290501165,0.486900355009033,0.2155505753155447,Cc1onc2c(=O)n(C)nc(-c3ccccc3)c12,2,2.382467322,Cc1onc2c(=O)n(C)nc(-c3ccccc3)c12
13217,0.4404332705525378,0.7050761293185953,0.0189710801876521,0.2879607687483398,0.394297190842048,0.047792594482617,0.0055339527761917,0.0509594948870292,0.3524240488268366,0.2978269728602943,0.0577618640181086,1.0,0.50648496565561,0.3624117335245735,0.1033637590284942,0.9749932454873808,0.0060587090966886,0.4904928030425775,0.0172123345485892,0.0311036371654511,0.8536551424777106,0.0,0.0247918517819657,0.0493033944773386,0.011514283189158,0.0,0.0347803505794466,0.4881766047601108,0.0,COCC(C)OCC(C)OCC(C)O,2,1.809,COCC(C)OCC(C)OCC(C)O
3885,0.5890904068957676,0.7545695885273234,0.0244026999742671,0.280468260594169,0.5274315252098809,0.0468780054471241,0.0116211024908333,0.0403590411602064,0.3524439428476068,0.3950085782016393,0.038731355634728,1.0,0.5805189942685842,0.3568383834913735,0.1970592242770594,0.9480460731576174,0.0,0.3761590615410389,0.0221404069610818,0.0995541334939393,0.8541414138576147,0.0272792281255062,0.0389022917705431,0.2584644240917674,0.2130187696245495,0.0097704595929938,0.0347871726614895,0.488169328730512,0.0914806926010318,CCC1C(C)=NN=C(c2ccc(OC)c(OC)c2)c2cc(OC)c(OC)cc21,2,2.666132072,CCC1C(C)=NN=C(c2ccc(OC)c(OC)c2)c2cc(OC)c(OC)cc21
12997,0.5742274826847533,0.941383060126886,0.0467348918228785,0.0320819811563484,0.6183061148433313,0.0641810172885227,0.1359585247921373,0.0395180316685242,0.3449565404411341,0.4510217027091737,0.0542866259989949,1.0,0.6138743503328492,0.3567634039822273,0.2389398804839169,0.8461020077961375,0.0200862138970232,0.1311322075129479,0.0484222625312045,0.164288744619897,0.9948963411705484,0.0397855049107556,0.062564393343345,0.5919450842042285,0.1181358245168378,0.0311652237683116,0.1745610971782979,0.4878236837962254,0.0588602471063688,CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc([C+](c2ccccc2)c2ccc(N(CC)Cc3cccc(S(=O)(=O)O)c3)cc2)cc1,2,2.348199036,CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc([C+](c2ccccc2)c2ccc(N(CC)Cc3cccc(S(=O)(=O)O)c3)cc2)cc1
960,0.346159701879343,0.7242508414439153,0.0,0.2505316022039396,0.2406707098182033,0.0,0.0663873461038475,0.009840400778366,0.352224701796586,0.3318123345952916,0.0143640127556078,1.0,0.5845240895729156,0.3640870629179198,0.4352106317961742,0.9815357364039398,0.0096008232368942,0.737459825603358,0.0,0.0,0.4419757423221664,0.0,0.0220978686736236,,0.0145070877644708,0.0,0.204032582481339,0.7961772998347645,0.0,ClC(Cl)C(Cl)Cl,1,2.848344389,ClC(Cl)C(Cl)Cl
11068,0.5769671938481882,0.7414839421550735,0.048761851976484,0.2581901221637503,0.4740048459768726,0.0739753643126577,0.0109508600661635,0.058429949316392,0.3253598104680852,0.3860707008456489,0.0544074832076428,1.0,0.6267906501022285,0.3572437932392192,0.200530341798221,0.9500358556685636,0.0430948312473061,0.5131558821563937,0.0442413031375154,0.0,0.8541044110725506,0.0227831523953223,0.0427233712543949,0.1540489683356853,0.1254091534639454,0.0126815039843663,0.0348029139705093,0.4881371061375579,0.0519298943526621,N#CC(OC1OC(CO)C(O)C(O)C1O)c1ccccc1,2,2.722062184,N#CC(OC1OC(CO)C(O)C(O)C1O)c1ccccc1
154,0.1394473218309868,0.727958413689237,0.0,0.2890367242780329,0.3203385613453064,0.0,0.0110043061086251,6.257541731269304e-05,0.3530655754008465,0.2834925127988905,0.0292568759261472,1.0,0.3839263861580276,0.3572006098844138,0.1624618733913121,0.949822131620228,0.0,0.5995713971247452,0.0,0.0,0.5759471477297153,0.0051802694592421,0.0,0.0612533319278681,0.0145070877644708,0.0069812980203296,0.0027216623663898,0.7857401199723673,0.0,CC(C)c1ccccc1,2,1.704222788,CC(C)c1ccccc1
9827,0.576977291207857,0.9368005071385944,0.0107009244046794,0.2516252389708746,0.5361533278071365,0.0,0.0125810463958681,0.0248638098914518,0.3253944126632282,0.3298212619889304,0.0803397524320059,1.0,0.4465322205818661,0.3558618810153227,0.1644812788596669,0.9432748391071508,0.0,0.501625877461167,0.0097088773549325,0.0858951583658691,0.7231019057612624,0.0220989586662641,0.0131038302929583,0.2734797061282309,0.0450324172386228,0.0112819549522427,0.0177830040316455,0.5348755402837821,0.0822184244513861,CC(C)=CCN(CC=C(C)C)CCC(C#N)(Cc1cccc2ccccc12)C(C)C,2,2.701811829,CC(C)=CCN(CC=C(C)C)CCC(C#N)(Cc1cccc2ccccc12)C(C)C
13174,0.4394221934445734,0.7114963120440239,0.008008867950672,0.3128422991526012,0.4179990307870834,0.0126340903972739,0.0100445681155103,0.0119034857091006,0.3524017502176778,0.2680681502661247,0.0788555612468242,1.0,0.4236643604650539,0.3582946172115284,0.1219957366230881,0.9551710221149008,0.0,0.6042039591730141,0.0072663924857671,0.0,0.711015328385668,0.0,0.0056580665142149,0.1028889598438833,0.0086357123918685,0.0,0.0347353189397354,0.4883122300574412,0.0,CC(C)=CCC/C(C)=C/CC/C(C)=C/CO,3,1.569,CC(C)=CCCC(C)=CCCC(C)=CCO
12552,0.441398370798288,0.7273891357977804,0.0067578534808685,0.2771323569511279,0.4314970959486445,0.0118621935246749,0.009384206219846,0.0059087712177403,0.3472813189578247,0.2953252654024497,0.1145271933033751,1.0,0.4202291024799739,0.35871274002575,0.1201806492578774,0.9572081283757848,0.0,0.5206947187570835,0.0061313553995079,0.0539789362881981,0.8556387485955766,0.0,0.0058905907042201,0.1264851756901674,0.0239506741958061,0.0,0.0348050514953746,0.4880211520604643,0.0,C=C(C)CC1CCCCCCCCCCC1=O,2,1.934155045,C=C(C)CC1CCCCCCCCCCC1=O
3453,0.5815809056466954,0.7479933310414183,0.0285991409172786,0.2954884764008679,0.412949799064785,0.024042987249096,0.0660677670791122,0.0110109565236155,0.3468394071230055,0.4480834525843126,0.0103079165089854,1.0,0.8159956916131703,0.3574221392142305,0.3117832858994855,0.9506946053741182,0.0048868076169572,0.5250424866344008,0.0259478098453691,0.0568285506798531,0.9952010976481136,0.0160413042753415,0.0419735327314712,0.0763051707370843,0.0628104440521866,0.0045344860777466,0.2040105745438759,0.4852872916997377,0.1660038408885641,CC(=O)Nc1cc(Cl)c([N+](=O)[O-])cc1Cl,2,1.944505342,CC(=O)Nc1cc(Cl)c([N+](=O)[O-])cc1Cl
10714,0.5749353885123896,0.7489589099914192,0.0195094914784536,0.3123689193678472,0.5329600375948441,0.0468780054471241,0.0114726982030637,0.0391676212468531,0.3524256038572543,0.3904805814425843,0.0599066018296624,1.0,0.5377248184438231,0.3569653936337731,0.1789166699738075,0.9486560281086528,0.0,0.3803518287900714,0.0177008315224223,0.1060472376023132,0.8541553297351963,0.0385583542635208,0.0331759064122573,0.3353460197874776,0.1224792750576741,0.0158541110607146,0.0347825312887085,0.4881882185187844,0.0445987826884139,CCOc1ccc(CC2=NCCc3cc(OCC)c(OCC)cc32)cc1OCC,2,2.8669597610000004,CCOc1ccc(CC2=NCCc3cc(OCC)c(OCC)cc32)cc1OCC
284,0.5911641717191498,0.755462116209173,0.0443199588273718,0.2927908983884839,0.4992861481262269,0.0,0.0660858447395987,0.0101390340728975,0.3418184041101488,0.4005725666978846,0.0097486974477096,1.0,0.7250763285936674,0.3568388225772597,0.2895644716070938,0.948302222329806,0.0,0.5475539824368667,0.0402112031033925,0.0235634225427433,0.8586019926495984,0.0440047261299059,0.0563700246571921,0.2110143382928178,0.1026260725007269,0.0138728115888044,0.2040106094205276,0.4858768402159954,0.3049596415787258,N=c1[nH]c(=N)c2cc(N(Cc3ccc(Cl)c(Cl)c3)N=O)ccc2[nH]1,1,3.059096143,N=c1[nH]c(=N)c2cc(N(Cc3ccc(Cl)c(Cl)c3)N=O)ccc2[nH]1
7347,0.5736639947553306,0.9423176428114488,0.0365882143352006,0.0308260624964375,0.4660328710905789,0.0334606129678493,0.1359644073238562,0.0270289070953565,0.3468877591166669,0.4048646532993307,0.0145387629168595,1.0,0.6717636998820351,0.3574429482733012,0.2215055317441418,0.8450164954511349,0.0097643157379881,0.5281409552395135,0.0362062462958639,0.0783935862540279,0.8550215849968735,0.0198322841112567,0.0373003656504961,0.1703623803145423,0.0222338363809502,0.012091962873991,0.1745494795728528,0.4879752666200986,0.1175000836133857,Nc1ccc(S(=O)(=O)c2ccc(NCCO)cc2)cc1,2,1.863857962,Nc1ccc(S(=O)(=O)c2ccc(NCCO)cc2)cc1
5930,0.4416184091422512,0.9382149706947976,0.0219244244739602,0.0211150521461971,0.5173446326376863,0.0671533817285176,0.1429804243818768,0.0288113273122733,0.3513118352315846,0.4719055225732571,0.0145387629168595,0.750552159483614,0.7326238523164073,0.3574579030846636,0.2500664861952905,0.8269791912418806,0.0133375854878561,0.4467715835359202,0.0590793987176954,0.2705519053450537,0.854579067798565,0.0207210778369684,0.0712267658484234,0.1595779029699106,0.0222338363809502,0.012091962873991,0.1748472186975625,0.4881050303914156,0.0,COP(=S)(OC)Oc1ccc(Sc2ccc(OP(=S)(OC)OC)cc2)cc1,2,2.227765691,COP(=S)(OC)Oc1ccc(Sc2ccc(OP(=S)(OC)OC)cc2)cc1
11047,0.4413915563484181,0.7069823357375804,0.0067578534808685,0.3717348117305256,0.204328640270571,0.0118621935246749,0.0091044487899718,0.0064171610508044,0.3416182798700746,0.3396528651509915,0.0103079165089854,1.0,0.5152304521268286,0.3588694242763131,0.1556474179047399,0.9578972390450884,0.0,0.5387398690127998,0.0061313553995079,0.0,0.8546113953170871,0.0,0.0055307126113978,0.0129087470659252,,0.0,0.0348049384401674,0.488021301520542,0.0,C=C(C)C=O,1,2.6995342210000004,C=C(C)C=O
3266,0.5740474311228982,0.7516767769962445,0.0049367564678635,0.2289907753577457,0.5098954069311725,0.011719501361781,0.209179590616645,0.0138657597339222,0.3526820163965716,0.3426505440768892,0.0184810815636996,1.0,0.5419822689631799,0.3568940907428663,0.2475518691959677,0.9482407041611964,0.0,0.3750942431691696,0.0044790862233077,0.0730797142450294,0.8535881346230745,0.0411953956780074,0.0198394394314253,0.3693291218622875,0.1084841805237515,0.0252880485976612,0.5908965438547307,0.4882211504435613,0.0575675338145766,COc1ccc2c(c1)CCN(c1ccccc1)C2c1cccc(Br)c1,2,2.595839994,COc1ccc2c(c1)CCN(c1ccccc1)C2c1cccc(Br)c1
12742,0.9965233025535032,0.9361517842823116,0.0228745620459629,0.2758490905471214,0.4478953193516508,0.044449251013048,0.0107413182991094,0.0161105136914139,0.3489966544376462,0.5008948084057147,0.0288960608564836,1.0,0.7490694865245948,0.357341533081242,0.2426411534929073,0.950749987063648,0.0119117249191058,0.5512945207552848,0.0207539376088791,0.0529704682847307,0.9966172293626409,0.0432725513204085,0.042997606683819,0.1077096829604969,0.0531290427330158,0.0153025948741964,0.0608763189430352,0.4131884538217605,0.2128884332591012,CCC(=O)Nc1ccc2nc(C(F)(F)F)[nH]c2c1,0,4.459980128,CCC(=O)Nc1ccc2nc(C(F)(F)F)[nH]c2c1
133,0.5752107802980813,0.942336145330666,0.0522456897404936,0.0312138296666118,0.5450140760263934,0.0798521058681622,0.1359441917686809,0.0503139248300086,0.3467125320163581,0.4496322209259794,0.0262640114794983,1.0,0.7926366704822815,0.358525916895404,0.2798257207174496,0.8448894074834005,0.0333172478911997,0.4054750507058205,0.060555665307735,0.0579415382563476,0.857097080723807,0.0511438357982903,0.0827247815742671,0.16874099259611,0.1573309331468803,0.0678536523611958,0.2040017996099453,0.4878609379854479,0.1248181392891955,COC(=O)CCC(=O)OC1=C(C(=O)Nc2ccccn2)N(C)S(=O)(=O)c2cc(Cl)sc21,0,4.810931094,COC(=O)CCC(=O)OC1=C(C(=O)Nc2ccccn2)N(C)S(=O)(=O)c2cc(Cl)sc21
12008,0.5880393135572002,0.9412074760644764,0.0529068271343454,0.0315768976243288,0.5425801603974876,0.0557415262348305,0.1359128286494504,0.050764461027131,0.3467872842367376,0.4395444145955839,0.0649040259064127,1.0,0.6834436542807655,0.3572479546764677,0.196574902633214,0.846398503233106,0.0159353717681372,0.4435958095262388,0.0510120148704225,0.1124340406778354,0.8573480152512852,0.0313807737437074,0.0712523737730533,0.1742347223364085,0.0430188064514787,0.0146495638513971,0.1745499636860908,0.4868961215163762,0.2060510839249983,Cc1cc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NN3CCCCCC3)cc2)no1,3,1.652761579,Cc1cc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NN3CCCCCC3)cc2)no1
3043,0.1417822629130878,0.9391106881116332,0.0,0.023762294892189,0.5163767868376367,0.0,0.1358287423839619,6.257541731269304e-05,0.6191410748519858,,0.0091837743806794,1.0,0.4372594294537096,0.3572763425610367,0.2387110412067042,0.8653295436524672,0.0072086322140487,,0.0,0.0,0.5764809818348248,0.0198032433030902,0.0082439026648179,0.336886714566004,0.0355349626767267,0.0279251920813186,0.1650574978071404,0.7858584766857244,0.0,c1ccc(C[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1,0,3.916065695,c1ccc(C[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
1876,0.574047800549401,0.7633694237263247,0.0184524634296007,0.3204341427457253,0.4773333835033598,0.0354438884111308,0.0117011831304614,0.0371901949209847,0.3489242325067523,0.3911008200858499,9.134120781371808e-05,1.0,0.576645844823063,0.3570662153158412,0.2427380645289307,0.949119551432918,0.0,0.4877916155866226,0.0167417970223235,0.1626594474394301,0.8558527804774497,0.0636406616326721,0.0254954252048023,0.228283200756576,0.1360111978789613,0.0282620850298226,0.0348179264928181,0.4879716171930655,0.065902843703496,COCCN1C=CC(=C2C(=O)c3ccccc3C2=O)C=C1,1,2.90511867,COCCN1C=CC(=C2C(=O)c3ccccc3C2=O)C=C1
8725,0.5740446604686389,0.9378634576868956,0.0313664165957362,0.0293753641376827,0.4207898685227051,0.0589470550182441,0.1357855044767827,0.0616414968977821,0.351584237252821,0.4383048129039442,0.0205244918101572,0.8567798404743417,0.6273357046328525,0.3637467136949002,0.1191234632238981,0.8683233838797103,0.0075394442534882,0.5298871216442619,0.0319821842280131,0.0572634389105794,0.8545992349271335,0.0,0.0448039078357134,,,0.0,0.1650809673240384,0.4880782656692094,0.0845759067633119,CCOP(=O)(CN(CCO)CCO)OCC,3,1.531906189,CCOP(=O)(CN(CCO)CCO)OCC
8820,0.5742217029752188,0.727901999650217,0.002565371444407,0.0763257580604014,0.4794293872414378,0.0,0.1419163669968746,0.0451681782258845,0.3488888488505437,0.3015755658749118,0.0569382194592989,1.0,0.6589276956377669,0.3616470299635612,0.2536527369897082,0.8234540906044546,0.0,0.4908345882146145,0.0799051741168441,0.1145268778211588,0.7129991115294839,0.0103605389184842,0.0661744679198482,0.0502446780039165,0.0020724411092101,0.0344143296576064,0.1760860805628563,0.5355376881552728,0.1245130977050832,S=C(SSSSSSC(=S)N1CCCCC1)N1CCCCC1,2,2.212602898,S=C(SSSSSSC(=S)N1CCCCC1)N1CCCCC1
10282,0.5740538267890385,0.9378634356831584,0.0257606049209208,0.0307408034128674,0.4412528608080083,0.0567332980364574,0.1357305027802894,0.0385936691145792,0.3490767545571867,0.5697482146431684,0.0307410671113289,0.8311706891410477,0.7078558325233596,0.3592180570791141,0.166998935994491,0.8698211634652643,0.0136280779575596,0.4660927195538876,0.0268960686769274,0.1194707132414817,0.8558116224958454,0.0,0.0504025339275764,0.0268512759476997,0.0345428495674741,0.0,0.2040017873378138,0.4879583160662872,0.0726691003658652,CCN(CC)C(=O)/C(Cl)=C(\C)OP(=O)(OC)OC,0,4.573583714,CCN(CC)C(=O)C(Cl)=C(C)OP(=O)(OC)OC
10340,0.5753068918464865,0.7688518468383618,0.0227637126625625,0.2802131500382594,0.5161669191700183,0.0244962839219488,0.0121576504508397,0.0534006190228811,0.3491125225785906,0.3566194707869564,0.0470873972207573,1.0,0.5602922070899998,0.3562641620360947,0.1826778742547701,0.9452692775267107,0.0,0.441722481283815,0.0206533647025017,0.160702491776455,0.8556445823577292,0.0716459255341965,0.0326323684696837,0.3065756687350552,0.1792861979274097,0.0369728446196941,0.0348064361294097,0.4880121664583865,0.1521416542597508,CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4c3c(cn4C)C[C@H]2N(C)C1,2,2.22612835,CCC(CO)NC(=O)C1C=C2c3cccc4c3c(cn4C)CC2N(C)C1
6252,0.4404144334420661,0.9357836611477972,0.0109622122369801,0.0270356440675849,0.441864185127246,0.0328512176329117,0.6409655512867445,0.0289992416275061,0.3524227283148383,0.5151459457819483,0.0900004360430907,1.0,0.4998456674344401,0.3599376582560775,0.1142964679736487,0.4909025360768896,0.00873915549145,0.4864375961148348,0.0099459420628221,0.1131519618702685,0.8539502745106268,0.0,0.0272521172663651,0.0280942925742209,,0.0,0.1399243104806491,0.4882797866118575,0.0,CCO[Si](CC(C)CC(C)(C)C)(OCC)OCC,2,2.00219355,CCO[Si](CC(C)CC(C)(C)C)(OCC)OCC
8252,0.6024026756338119,0.7398186318730796,0.0250915497139689,0.2898172302033202,0.4257229831059465,0.0238309007783555,0.0660272855736414,0.0179783202674077,0.3491481191467523,0.4651153615011484,0.0192231771562905,1.0,0.747946171805917,0.3574489683234032,0.2827193295764214,0.9509290760361738,0.0119220905913562,0.5277605027588781,0.0227653957364271,0.0,0.8568377317726256,0.0371586135575888,0.0384377662071604,0.0716228082723558,0.057990000852459,0.0166883942721093,0.2040017847124094,0.4876759386906423,0.2365709389826233,CC1=NOC(=O)C1N=Nc1ccccc1Cl,1,3.275559964,CC1=NOC(=O)C1N=Nc1ccccc1Cl
5215,0.4431159348361655,0.9378636433137236,0.0281319899443773,0.0307406748387582,0.4700776730217878,0.0684527993982385,0.1357305268723082,0.0204712327811161,0.3490856567985986,0.5697126692334192,0.0295314241124171,0.8325086541142992,0.6171966200940684,0.3572420737033313,0.1938539169775379,0.8698208262389221,0.0197484519886726,0.4208428587340429,0.0290476104955011,0.0622072743309023,0.8566746516885765,0.0051802694592421,0.0442944995384713,0.0994237485677927,0.0349164124699611,0.0069812980203296,0.1650821920095272,0.4878795771118517,0.0,COP(=O)(OC)O/C(C)=C\C(=O)OC(C)c1ccccc1,0,3.913,COP(=O)(OC)OC(C)=CC(=O)OC(C)c1ccccc1
7674,0.9956565529242908,0.9378641650903152,0.0160652427799441,0.0212425823125472,0.4236215224412158,0.0444390433603831,0.1429065966740627,0.0184584010264573,0.351628709851858,0.4702684158215937,0.0205244918101572,0.8693244864826709,0.7994075073522315,0.3586813692937697,0.2137910644249267,0.8269888421787418,0.0125723914393548,0.4672971730306787,0.0296259047071711,0.0781910096353734,0.9951939323361356,0.0125062767852494,0.0455192819916201,0.0477761987692142,0.0072535438822354,0.0046831970833925,0.1748346620638053,0.4132595794836476,0.0786764661790243,CCOP(=S)(OCC)Oc1cccc(F)n1,0,4.344467597,CCOP(=S)(OCC)Oc1cccc(F)n1
10830,0.4425661620247731,0.7499164448463086,0.0295334428630812,0.3313620188606148,0.3733383047352621,0.0489925678438977,0.0111378230098054,0.0224553625521826,0.3468489586556196,0.4389951108404534,9.134120781371808e-05,1.0,0.5964067070658906,0.3570621442243635,0.2699071354869434,0.9490858958255298,0.0118500928581839,0.5841539998971762,0.02679549577055,0.0,0.8558370938768948,0.0084593446035109,0.0227046484475227,0.0887033161588275,0.0575264994862477,0.0060459814369954,0.0348563249139343,0.4878636900409329,0.0,O=C(O)c1ccccc1C(=O)O,2,1.658160429,O=C(O)c1ccccc1C(=O)O
7081,0.4399170396797081,0.7125078994603814,0.00365407074566,0.2839671683386086,0.4428720701324505,0.011719501361781,0.0109743558267144,0.0067413735579888,0.3524242046806493,0.3303642757506496,0.0875879453628142,1.0,0.4234923101293092,0.3572358629957174,0.1299292559450885,0.9499612923758792,0.0,0.3793740534429128,0.0033153140209407,0.0,0.8535988704854596,0.0103605389184842,0.006523923051537,0.1256809502115435,0.0073219775830301,0.0060459814369954,0.0347526359485696,0.4882403438189984,0.0,CCOc1ccc(CCCCCCC(C)C)cc1,3,1.6431206269999998,CCOc1ccc(CCCCCCC(C)C)cc1
1468,0.5751388843175771,0.7124749397542898,0.023302123953364,0.3293098538648511,0.3997073940950351,0.0237243870493498,0.0110996779101009,0.012354815148796,0.3411435847361593,0.3623314264139031,0.0194060536876056,1.0,0.6533954572962782,0.3571005130183757,0.2634278874946785,0.9493426457735396,0.0,0.5552801423534972,0.0211418616763348,0.0,0.8558744414657253,0.0103605389184842,0.0243088467955427,0.1017606829483459,0.0048356959214902,0.0060459814369954,0.0348152037723853,0.4879687195454911,0.173746856576294,O=C=NCc1ccc(CN=C=O)cc1,2,1.621374797,O=C=NCc1ccc(CN=C=O)cc1
5747,0.5766146931430802,0.7642832739606785,0.0312041014271858,0.2786319953709722,0.5345534417097055,0.0,0.0109695982161345,0.0441738939696759,0.3488175647421759,0.4433458921672082,0.0470873972207573,1.0,0.5985987389588611,0.3573634624778159,0.2074106079847609,0.950821099558304,0.0,0.490950009774639,0.028311273145238,0.1123267443386336,0.8558708937472422,0.0989983658855088,0.0479018128665537,0.2731021723481939,0.0635910401101197,0.0529726150170414,0.0348154691607823,0.4879683402329714,0.2337023226531563,O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1,3,1.689614046,O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1
11303,0.4440381409425284,0.9398545944617834,0.0251786456580692,0.0333527570933483,0.4767928534604002,0.0424399056824544,0.1358613404113796,0.0193447155076611,0.3456801369285805,0.5125330623724698,0.1447093718005693,1.0,0.5116851947661017,0.3604270628591241,0.1114176823010037,0.8474998610455969,0.010321898159035,0.5831792993268538,0.0258544207180186,0.0,0.8554739205919324,0.0,0.0303877910576731,0.1352357278179299,0.011514283189158,0.0,0.1745527694418694,0.4879402853499335,0.0,CCCCC(CC)CCC(CCC(CC)CC)OS(=O)(=O)O,2,2.371698072,CCCCC(CC)CCC(CCC(CC)CC)OS(=O)(=O)O
8709,0.5732466006557464,0.935415072672472,0.0343276786951443,0.2592431417898904,0.295765875021368,0.0379022711918217,0.0062105452397368,0.0411845229694178,0.3524658694710765,0.3163191225026028,0.0082645062625279,1.0,0.6132783154249699,0.3615704181416325,0.1007985074003367,0.97120727300595,0.0251715449643227,0.6941678255621496,0.0311452739713726,0.0,0.7113276910861188,0.0,0.0225224293837836,,,0.0,0.0347537411289714,0.4882608856720064,0.1331109047670216,NC(CO)(CO)CO,3,1.257198426,NC(CO)(CO)CO
7360,0.574331724740343,0.7455704339271186,0.0208436429858073,0.2968510821945086,0.5325419840108373,0.0237243870493498,0.0660276132711887,0.0499134779961346,0.3488795424646346,0.3497006961566535,0.0379892600421372,1.0,0.6019998654583683,0.3570203024955485,0.2112455389677394,0.948954123465956,0.0,0.4782368897665407,0.0189112982884646,0.2199256298206922,0.8558189422259781,0.0473194835021469,0.0393224494287422,0.2854308854740648,0.0617250629027152,0.0289664506554546,0.2040017896483354,0.4879711927994506,0.1402953525152647,O=C1CCc2cc(C(=O)CCCN3CCN(c4ccccc4Cl)CC3)ccc2N1,2,2.91585658,O=C1CCc2cc(C(=O)CCCN3CCN(c4ccccc4Cl)CC3)ccc2N1
7826,0.9967362119641424,0.9663667740411434,0.0,0.2312929559723315,0.3553408670616852,0.0543117624806218,0.0663060269564479,0.0161269171711494,0.3524333037061452,0.5098790646125778,0.0235404277907353,1.0,0.5999106173045115,0.3626629444371857,0.436151859094156,0.975289016780219,0.0157735385835353,0.689006826869466,0.0,0.0,0.9967769164833566,0.0,0.0443882883372943,,,0.0,0.2040224786760055,0.4130784481808579,0.0,FC(F)(F)C(Cl)(Cl)C(F)(F)Cl,3,0.984,FC(F)(F)C(Cl)(Cl)C(F)(F)Cl
7550,0.5736918965348259,0.9364892838463844,0.0335952809833923,0.2662365830258887,0.5032344091591259,0.0597974801701858,0.0109835846158351,0.0310336329198736,0.3488806597105751,0.4105129903518545,0.070397725317104,1.0,0.5597158266124175,0.357225497788435,0.1567927018017301,0.949868573543816,0.0286584850072784,0.4445646225722856,0.030480774411379,0.0286317194552897,0.8569613787125799,0.011912857576339,0.0370260672727825,0.1251839033571106,0.0755592689454806,0.0052359735152472,0.0348608739375257,0.4878629412367496,0.0464100052711896,CNCC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1,1,3.283403808,CNCC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1
11643,0.1332408451050568,0.5284159657830099,0.0,0.3172450011826426,0.3659626106181126,0.0,0.0095116311839124,6.257541731269304e-05,0.6208818731450768,0.2412740652635314,0.0569382194592989,1.0,0.3783626748292641,0.3587479051958969,0.1421541392173981,0.9573899624090846,0.0,0.6399386310881855,0.0,0.0,0.4566614146963236,0.0,0.0,,,0.0,0.0023524835078829,0.7882171755310057,0.0,C1=CCCC=CCCC=CCC1,2,1.702398422,C1=CCCC=CCCC=CCC1
7763,0.5761595540378932,0.936826276672804,0.0232189869158138,0.2665953851883053,0.516946084467565,0.0460870040075247,0.0660694837156544,0.0359244201860651,0.3526344290371322,0.4041612274691637,0.0375115899470802,1.0,0.6916663913301636,0.3567606433396696,0.2458714796989659,0.9474519836482792,0.0057442031551818,0.379068401882535,0.0210664319965517,0.1286590975365562,0.8558306159418483,0.0780986549907057,0.0529173882124565,0.1928295520415288,0.0794975898013985,0.0347477773812626,0.2040105832410269,0.4879859257193013,0.1008124636909966,CCOC[C@H]1CO[C@@](Cn2ccnc2)(c2cc3cc(Cl)cc(Cl)c3o2)O1,2,2.599072652,CCOCC1COC(Cn2ccnc2)(c2cc3cc(Cl)cc(Cl)c3o2)O1
119,0.441412923911785,0.7164291610514918,0.0104119242265286,0.351741898153609,0.4144648002069206,0.0235816948864559,0.0110522478345204,0.0064171610508044,0.3418435507406632,0.3649012278889322,9.134120781371808e-05,1.0,0.5108180562501596,0.3572570201220417,0.2620653702674814,0.9500337327246248,0.0,0.4115823264516092,0.0094466694204486,0.024338748829441,0.8546533178160891,0.0167050473711174,0.0126098447622612,0.1458438076181842,0.017271424783737,0.0130272794573251,0.0348066961151393,0.4880104509210923,0.0,O=Cc1cccc(Oc2ccccc2)c1,2,2.210078457,O=Cc1cccc(Oc2ccccc2)c1
10688,0.4422710407756303,0.7100559686098099,0.0104119242265286,0.278732424508975,0.3938450827175018,0.0235816948864559,0.0095555716670254,0.0127756549743119,0.3472867201390644,0.3914719712095746,0.0693810815382433,1.0,0.4653488765389402,0.3585159096878457,0.1188102230335739,0.9562552491635298,0.0,0.4099268800607173,0.0094466694204486,0.0302896683678868,0.8565174200742444,0.0,0.0120498148273666,0.0721086000346143,0.0086357123918685,0.0,0.0348392953451876,0.4879543197377034,0.0,CC(=O)OCCC(C)CCC=C(C)C,3,1.464826942,CC(=O)OCCC(C)CCC=C(C)C
8821,0.5732553063852828,0.7458485979438322,0.0207129990696569,0.3352061573794697,0.3731702919367053,0.0235816948864559,0.0109167562776196,0.0127128531765052,0.3473546928516878,0.3865226936886435,0.0103079165089854,1.0,0.6007696603693202,0.3572521015373348,0.1942467052250523,0.9500167214894174,0.0058633814946676,0.3806685565908718,0.0187927659345198,0.0,0.8556594500003778,0.0094099417609976,0.0178848669102728,0.0845762194576071,0.0345428495674741,0.0060459814369954,0.0348068941936588,0.4880099544094606,0.0891043514409513,CCOc1ccccc1C(N)=O,2,1.87556633,CCOc1ccccc1C(N)=O
6727,0.5770922133688139,0.9379891315954538,0.0281201132247273,0.2611892250544822,0.5767928232590038,0.0118621935246749,0.0117154208606781,0.0400689149326074,0.3253987733359461,0.4450017369756311,0.0651113845140131,1.0,0.5529434214724309,0.3568915525537366,0.2172461237434305,0.948334983439014,0.0053748415262029,0.4891302381116312,0.0255131912142382,0.1404162792239953,0.8558885696280026,0.071040925443916,0.0400936528506431,0.366813098781304,0.0712331585477038,0.0484250481291722,0.0348154294705661,0.4879707262874838,0.143876526646899,CCC(=O)n1c(=O)n(C2CCN(CCC(C#N)(c3ccccc3)c3ccccc3)CC2)c2ccccc21,1,3.543295572,CCC(=O)n1c(=O)n(C2CCN(CCC(C#N)(c3ccccc3)c3ccccc3)CC2)c2ccccc21
5617,0.5754288060529846,0.7453051192392441,0.0114887468081315,0.3026261213365229,0.3899922094279663,0.0,0.0068039269591017,0.0233710267586363,0.3548297228586918,0.3401577286588539,0.038731355634728,1.0,0.529250523474568,0.3608514091307031,0.1625655168210629,0.9685123453591424,0.0,0.4863199552667461,0.0104236633681147,0.1114828095476448,0.7169710912024932,0.0167359490870049,0.0207523309068828,0.061317400483318,0.0145070877644708,0.0208347536910005,0.0176309189387454,0.5353123982430854,0.3004800732737361,Cc1nccnc1N1CCCCC1,2,2.385265834,Cc1nccnc1N1CCCCC1
357,0.5741387079506748,0.7378268769183378,0.0049367564678635,0.2722301324753996,0.5017549567265084,0.011719501361781,0.0660275403876772,0.0305258283659999,0.3545138804336243,0.3269436074009835,0.0738336459412671,1.0,0.5341935952579797,0.3570375507438164,0.2043683113077758,0.9489568519682446,0.0,0.5053855225606816,0.0044790862233077,0.0748359726193505,0.8534789822764896,0.059310183305734,0.0199847504273462,0.3321655716167902,0.0929976884791468,0.0615596306431032,0.2040017875949227,0.4882402957074668,0.0561034302657269,CN1C2CCC1CC(OC(c1ccccc1)c1ccc(Cl)cc1)C2,1,2.972774852,CN1C2CCC1CC(OC(c1ccccc1)c1ccc(Cl)cc1)C2
6406,0.4414720595313086,0.9378626489788486,0.0104119242265286,0.0231862205967324,0.3996728576977585,0.02248664393561,0.1391718049712317,0.0129703562241715,0.3514814389437743,0.3758621426096322,0.0277482026646801,0.8853995200112937,0.6323449993771432,0.3574733711616196,0.1943778789230669,0.8416221009193267,0.0065219749053461,0.5226508460618531,0.0220577935022718,0.0483734105670026,0.8541551767537227,0.0063445084526332,0.0263504541742975,0.0444267590521937,,0.0069812980203296,0.1745770976946569,0.4881489396464941,0.0,CCOP(=O)(CC)Sc1ccccc1,0,4.922902781,CCOP(=O)(CC)Sc1ccccc1
302,0.5748578392666548,0.9378834915941452,0.0189592034680021,0.0305793810522313,0.4125587997946466,0.0336788742236962,0.1358167642331487,0.0289661083394233,0.3516286593899706,0.5116953045330979,0.0384878064318501,0.8514025552339943,0.739456889783652,0.3625007098320112,0.1848962603278803,0.8479712368588744,0.0076890528130231,0.5521603716697174,0.0389001634309728,0.0481345406657507,0.8546026534617395,0.0109890109890109,0.0462419290362275,0.0239217673222382,0.0072535438822354,0.0964467465551004,0.1745148707699523,0.4881260795594695,0.0841231821777965,CCOP(=O)(N=C1SCC(C)S1)OCC,0,4.478458471000001,CCOP(=O)(N=C1SCC(C)S1)OCC
9630,0.4426286302385895,0.7281717250453714,0.0208238484530572,0.33573233498008,0.3667041010333993,0.0471633897729119,0.0091136413480007,0.0254887345313112,0.3470265633914601,0.4582091834206008,0.0205244918101572,1.0,0.5686047385017109,0.3588629263197743,0.1668918168108579,0.9578428383806816,0.0118500928581839,0.4130601178209759,0.0188933388408972,0.0243809785274503,0.8568536539398163,0.0,0.0243803409184041,0.0290392185268768,0.0190096627068851,0.0,0.0348583696776928,0.4878617762932148,0.0,C=C(C)C(=O)OCC(=O)OCC,3,1.339456486,C=C(C)C(=O)OCC(=O)OCC
7451,0.1383019625607766,0.7098695985555943,0.0,0.2746576571831645,0.273497521298272,0.0,0.1355731829440591,6.257541731269304e-05,0.3548210810227134,0.2927274702631877,0.0073150520623366,1.0,0.512167990599307,0.3574728003704798,0.2545959081001545,0.8506941614316218,0.0,0.6150412276638821,0.0139365313122968,0.0214165510182173,0.5751082128664752,0.0089724899003046,0.0057991501845229,0.0392661070671372,,0.0069812980203296,0.1744982625848753,0.786155325780945,0.0,Sc1ccccc1,0,3.379348878,Sc1ccccc1
12902,0.4428692775009573,0.7640744589420851,0.0979552247669193,0.2581835531642205,0.6148498272802551,0.1823182312710592,0.0118645482754463,0.1306633093298877,0.3489977063684683,0.4511064122574723,0.100926335904124,1.0,0.5892537280286697,0.3565893113043165,0.2023198898867312,0.9465216027202344,0.072902887579015,0.3741230649525117,0.088874122232,0.1039553957653398,0.8561641953530502,0.0771960042136293,0.1000470235778966,0.3780681830958833,0.4398163432741108,0.0243772373758378,0.0349051975603923,0.4879678275499701,0.0,COc1ccc(-c2cc(=O)c3c(OCCO)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O,3,2.115678396,COc1ccc(-c2cc(=O)c3c(OCCO)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3o2)cc1O
11842,0.6024053626946413,0.7299283911801056,0.0294463469189809,0.2959328647005523,0.445878163768124,0.0247454898138484,0.0109446292605929,0.0231794526531862,0.3491524207644084,0.3932102663696827,0.0090066018551187,1.0,0.6445499730909815,0.3572658008473713,0.255429693380153,0.9501225083116908,0.0,0.538036170053617,0.0267164742012535,0.024338748829441,0.8556575810401457,0.0155408083777263,0.0313840722454741,0.14222146705484,0.0256924896526316,0.0139625960406593,0.0348072471059738,0.4876938960607142,0.2062436457682986,O=C(N=NC1C=CC(=NO)C=C1)c1ccccc1,1,3.382467322,O=C(N=NC1C=CC(=NO)C=C1)c1ccccc1
1083,0.5743379292355828,0.7832277851957965,0.0295967853678813,0.2979897039886571,0.5568448636294856,0.0474487740986997,0.0142935425795559,0.0481037571343072,0.3488748453536416,0.4138378389206099,9.134120781371808e-05,1.0,0.5808767303977438,0.3544749931237692,0.3178590001967031,0.9364878927120108,0.0,0.5184727691784855,0.0268529660027657,0.2061455462788806,0.8562096293495622,0.0905906773685043,0.0378026285262383,0.4842758554485868,0.5343957064045686,0.0276224603370172,0.0348345912341453,0.4879701326415582,0.0828136542357079,Cn1c(=O)c2ccc3c4ccc5c(=O)n(C)c(=O)c6ccc(c7ccc(c1=O)c2c37)c4c56,3,1.825650481,CN1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(C)C5=O
3789,0.5764390772853216,0.9412354970367828,0.0504166749143886,0.0315732846046459,0.503914146649458,0.0562704109817062,0.1359127690644674,0.0379666919429526,0.3467643579906187,0.448198965544035,0.0277482026646801,1.0,0.7360881710027887,0.3572646730072989,0.2387633358435338,0.8463979833787892,0.0218604181972291,0.4098811572022608,0.0487527163664445,0.0498191036720149,0.8566631551525722,0.0240856681335875,0.0634634347796919,0.1075153561432264,0.079828248546726,0.0091875655461438,0.174549960801784,0.487871096649657,0.2006347880849781,COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)cc(C)n1,3,1.686496844,COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)cc(C)n1
9473,0.5777628669379544,0.726504057087955,0.0249054811061184,0.3795606335678922,0.2934762985034055,0.0,0.0008022592018295,0.0252890177748546,0.3252525390911234,0.3590189862374822,9.134120781371808e-05,1.0,0.5845240895729156,0.3657039867317613,0.1542421521549329,0.9946972816565948,0.0,0.4972256938285763,0.0225965769292936,0.0616637058756298,0.7231009665481339,0.0,0.0241627632068602,0.0064543735329626,,0.0,0.017847731875346,0.5347919857216764,0.5685239382814847,CN(C)C(=N)NC#N,2,1.465413836,CN(C)C(=N)NC#N
8033,0.3447332252291857,0.7148673976223818,0.0,0.2971793173571093,0.2987700250050758,0.0,0.0660688105630159,6.257541731269304e-05,0.3545202965712822,0.3188304537827592,9.134120781371808e-05,1.0,0.5686047385017109,0.3574704796903774,0.3464552411567055,0.9508434274682956,0.0,0.6263579396861629,0.0,0.0439456013476431,0.5781945474458328,0.0146520146520146,0.0116086939866258,0.0659836393778577,0.0072535438822354,0.0060459814369954,0.2040105687908092,0.7860824677885565,0.0,Clc1cccc(Cl)c1,2,2.269702061,Clc1cccc(Cl)c1
12232,0.6153759313910323,0.7638768716428426,0.0579188028266592,0.3098728970616333,0.5574612119352308,0.0,0.0119535628536732,0.0407063917541088,0.3413711553842496,0.3924035226973901,0.038731355634728,1.0,0.596147120078746,0.3565303768034202,0.2589980622698996,0.9465566479159084,0.0,0.4990634268358694,0.0525493435821913,0.0982545778717313,0.8556981829486545,0.0575206656761191,0.0733574625232159,0.3442913393836287,0.135836931736086,0.0225693006450814,0.0199145664416327,0.52040704151584,0.4184297023756836,CCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(N=[N+]=[N-])nc2ncnn12,1,3.163828014,CCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(N=[N+]=[N-])nc2ncnn12
13278,0.5760722370725213,0.9363755302677266,0.0200676973020051,0.1151584191795065,0.3864730455339341,0.0238309007783555,0.1357757263060091,0.0283840736353523,0.3490167554838423,0.48182584319319,0.0275291355380874,1.0,0.7392339036357792,0.3612106134998125,0.2009156758472894,0.8479937191620687,0.006048062309157,0.5454689901370264,0.0363822488820243,0.0530769922007292,0.8568392540384664,0.0261477517557235,0.0382863156939529,0.0081642084934678,0.0048356959214902,0.1412399180149476,0.1745148510794129,0.4876759228231461,0.1849760135455455,CNC(=O)O/N=C1/SCSC1(C)C,0,5.517,CNC(=O)ON=C1SCSC1(C)C
12627,0.5764971598229798,0.7692635229669534,0.0136067618123874,0.3179638109888009,0.4278474245452887,0.0,0.0100463395234391,0.009549401089319,0.3490963042549609,0.4141310829786958,0.0504321221210816,1.0,0.5588815494874508,0.3580264972347688,0.1897953086554488,0.9541499936314912,0.0,0.4658140206231276,0.0123453242578258,0.074157852501456,0.8556884941626142,0.0319587559042828,0.0200597438581251,0.096454331666643,0.0925901242724322,0.0067764592917951,0.0348054066736621,0.4880198918518798,0.1663265832149019,CCc1c(C)nc2cc(C)cc(C)n2c1=O,2,2.158933134,CCc1c(C)nc2cc(C)cc(C)n2c1=O
3082,0.5732479096333576,0.9410157070859582,0.0398345177062095,0.0322111166451442,0.4277723800141221,0.0447245990415352,0.1359166168600689,0.0183364193511609,0.345760338107347,0.4526437828130802,0.0073150520623366,1.0,0.7224374636548666,0.3559443649171737,0.26610927057703,0.8461917523046988,0.0100431069485116,0.5648131766263135,0.0391515956969163,0.0720077784848557,0.8550257009039001,0.0264879877125316,0.0358118349402554,0.143364772834196,0.088255949006193,0.0097704595929938,0.1745516905617434,0.4879444016380668,0.0695836340035395,Nc1ccc(S(=O)(=O)O)c2cccc(O)c12,3,1.5857639769999998,Nc1ccc(S(=O)(=O)O)c2cccc(O)c12
4241,0.5815767312375055,0.9378660476596375,0.0347987885745956,0.0307400737528454,0.4800700281849283,0.0570518982362036,0.1357305445266015,0.0292683085586946,0.3472522543624255,0.5706074157928948,0.0363932117000443,0.8203971611232196,0.768002309568207,0.3574391950483864,0.2286954321771567,0.8698213883895897,0.0233259439804955,0.4691475546176001,0.035096352436199,0.0530777646239325,0.995201644426244,0.0094099417609976,0.0628220962884225,0.0980704381740469,0.0157216964767621,0.0060459814369954,0.2040105827628772,0.4852841294959577,0.0573053941937877,CC(Cl)COP(=O)(OCC(C)Cl)Oc1ccc([N+](=O)[O-])cc1,1,3.332661417,CC(Cl)COP(=O)(OCC(C)Cl)Oc1ccc([N+](=O)[O-])cc1
6606,0.4410126239826091,0.937858676113238,0.0109622122369801,0.0212423097514366,0.3957895078976673,0.0335766908642588,0.1429069473867614,0.0317299171390496,0.3516074174411102,0.4282906058183801,0.0307410671113289,0.8884159724453061,0.6494652553544398,0.3637467136989142,0.150686706737187,0.8269887968288928,0.006668792743928,0.5355943670908545,0.034083439593398,0.0251673370741379,0.8539663141407112,0.0,0.0391600468790172,,,0.0,0.1748349775839719,0.488269745192693,0.0,CCOP(=S)(OCC)OCCSCC,0,4.537138797,CCOP(=S)(OCC)OCCSCC
10870,0.5742431465118141,0.7480136652534832,0.0239395079079158,0.3109207476953516,0.5637883398804586,0.058740198971799,0.0109493754336438,0.0641664784155421,0.3490904400728229,0.4125055254014093,0.0701231771308342,1.0,0.5458071045227721,0.3574254654015114,0.156740408175046,0.9508880011706778,0.0,0.3789902013584333,0.0217201558880048,0.0838023212225456,0.8557332631143002,0.0222733964948232,0.0470758875779518,0.2835839611194006,0.0540734768014467,0.0112819549522427,0.0348166879275232,0.4879947328014291,0.0780708741532037,CCCCOc1ccc(OCC(=O)N(CCN(CC)CC)c2cc(OCC)ccc2OCC)cc1,2,2.3070081630000003,CCCCOc1ccc(OCC(=O)N(CCN(CC)CC)c2cc(OCC)ccc2OCC)cc1
3468,0.4413919528069854,0.511897066525484,0.0067578534808685,0.2995355703332203,0.364918723312859,0.0118621935246749,0.0070679739015703,0.0064171610508044,0.3417789599896296,0.3118288044217141,0.0955782338862133,1.0,0.4219174326533594,0.3610192135241674,0.1005285666929681,0.9684849471960392,0.0,0.5330615379478578,0.0061313553995079,0.0280895348853616,0.8546093684784261,0.0,0.0056714157940759,,,0.0,0.0348049545694836,0.4880212464722923,0.0,CCCCCCCCCCC=O,3,1.435254948,CCCCCCCCCCC=O
7021,0.4422727575606846,0.7405844173236257,0.0104119242265286,0.2772764099837217,0.4629996208735824,0.0235816948864559,0.0112588370392171,0.0060968568336358,0.3490924793540977,0.3977014480722154,0.0978045206639859,1.0,0.4579877125762187,0.3569947306862206,0.1424154694817049,0.9487804733432254,0.0,0.4437918412699905,0.0094466694204486,0.0,0.8566129543662316,0.01366484520812,0.0126229984054164,0.1707421135040397,0.0803187759551967,0.0052359735152472,0.0348393400753918,0.4879542660488802,0.0,CCCC(CCC)C(=O)Oc1cc(C(C)C)ccc1C,2,1.897501418,CCCC(CCC)C(=O)Oc1cc(C(C)C)ccc1C
12053,0.4414126727804353,0.7299359461442942,0.0147667214315406,0.2921077157122296,0.3568538620714233,0.0244962839219488,0.0660244267178742,0.0170148908880378,0.3490449493705895,0.3542857523909818,9.134120781371808e-05,1.0,0.6366369141716723,0.3572280387537924,0.2662335524865287,0.9498840522390888,0.0,0.5317601438914817,0.013397747885275,0.024338748829441,0.8556418732606226,0.0115556796277628,0.0172815153220846,0.108712759096654,0.0190096627068851,0.0060459814369954,0.2040017817247942,0.4880126674726271,0.0,O=C(CCl)c1ccc(O)cc1,1,2.870238462,O=C(CCl)c1ccc(O)cc1
11157,0.5732584473552136,0.7466804084398584,0.0311249232961855,0.2962686924073802,0.48220869206796,0.0471633897729119,0.066109250102434,0.0122564220680477,0.3472378481860027,0.4688066727769013,9.134120781371808e-05,1.0,0.7423308047433016,0.3572518258319899,0.3429983332010474,0.9498709346987704,0.011973108738249,0.4504905864284735,0.0282394353549684,0.0439456013476431,0.8569477956178279,0.0298578373769484,0.0481650088706442,0.1905288028811098,0.1197602135433567,0.0104719470304945,0.2040193721758023,0.4878630737200564,0.048364866665423,NC(=O)Oc1ccc(Cl)cc1C(=O)Oc1ccc(Cl)cc1Cl,2,2.159061626,NC(=O)Oc1ccc(Cl)cc1C(=O)Oc1ccc(Cl)cc1Cl
10651,0.4422739116258212,0.7461010784833308,0.0227755893822126,0.2841952208322745,0.5263430729919528,0.0371303743192227,0.0660276596835107,0.0164210811358595,0.3473127777974348,0.4266289903683188,0.1709065241485393,1.0,0.4928867825667025,0.3570687957145521,0.1416574983275318,0.9490112520042694,0.0119837555257806,0.5870136931111076,0.0206641403710421,0.0,0.855659733994449,0.0128886858791925,0.0231279011148638,0.1647097276741397,0.0654095241471157,0.0052359735152472,0.2040017895957503,0.4879407596347457,0.0,CCCCCCCCCCCCCCCCCC(O)c1ccc(C(=O)O)c(Cl)c1,3,1.929,CCCCCCCCCCCCCCCCCC(O)c1ccc(C(=O)O)c(Cl)c1
6052,0.4422538184042446,0.7399403419062835,0.0147667214315406,0.1184294163193051,0.3863726190490115,0.0244962839219488,0.1356454002489108,0.0170744426346019,0.3473208179649963,0.4090774087338664,0.0073150520623366,1.0,0.7629751460720374,0.3574677932492287,0.3338168651647373,0.8493233209358512,0.0059250464290919,0.5828317663204812,0.0224852283543758,0.0433893516920389,0.855654011262241,0.0161929921688284,0.0296126917232252,0.0985631253538551,0.0326348087563877,0.0052359735152472,0.2040105772447557,0.4879530154375371,0.0,O=C(O)CSc1cc(Cl)ccc1Cl,2,2.096190775,O=C(O)CSc1cc(Cl)ccc1Cl
10991,0.5735984329939263,0.7057373102079894,0.004762564579663,0.2752507053222373,0.4107233417543544,0.0,0.0074315051362296,0.0127861782699873,0.3524355927589882,0.2225982459658948,0.1147100698346901,1.0,0.4076663490888221,0.3607560463726503,0.0947914111148791,0.96726266225989,0.0,0.6516956904688498,0.0043210430847147,0.0264315859727644,0.5704820644239855,0.0063445084526332,0.0067466533277718,0.1002128326964506,0.0048356959214902,0.0222143542724669,0.0174591982299486,0.5356919842589496,0.0846621475595852,CCCCC(CC)CNC1CCCCC1,2,2.4738322530000003,CCCCC(CC)CNC1CCCCC1
9641,0.5769659325297225,0.7516259152927062,0.0094182386824758,0.2714024588879223,0.3867126544616545,0.0,0.0660665147205349,0.0054981931034343,0.325345949469453,0.3338345009282255,0.0277167561625098,1.0,0.6085938997069869,0.3570053136367324,0.2751735797934901,0.948732892627746,0.0053372199503231,0.5084506054293243,0.0085451051525655,0.0500623355591832,0.7230437377037544,0.0161929921688284,0.0172411248008445,0.1157223413934134,0.0456588129002588,0.0052359735152472,0.2040105720331604,0.5348787937017236,0.0818956352929729,Cc1c(Cl)cccc1CC(Cl)C#N,2,2.330606525,Cc1c(Cl)cccc1CC(Cl)C#N
5469,0.5747155547583425,0.7319169515747884,0.0198697519745046,0.1140521345264059,0.4268178104640293,0.0244962839219488,0.1358733114959749,0.0162971983125401,0.3473411657958411,0.407130638686349,0.0095658209163945,1.0,0.746654059321751,0.3572659940212519,0.3099805044051114,0.8450805037737362,0.0059250464290919,0.5521218484289954,0.0281711894542123,0.069848017225219,0.8556544734105818,0.0284743688347848,0.0307492572215859,0.1476100325940546,0.0444136909186394,0.0268168667868385,0.2040017869171271,0.4879528954255514,0.0802438443461613,O=C(O)Cc1csc(-c2ccc(Cl)cc2)n1,2,2.47491866,O=C(O)Cc1csc(-c2ccc(Cl)cc2)n1
11871,0.996982077853583,0.9389156514354368,0.0338961578811932,0.2544771331142902,0.5784870567571961,0.1240570061114391,0.0111906699855226,0.0307886021084729,0.3253474666792775,0.5461039949761636,0.0567656856925115,1.0,0.6968479947308664,0.3572319487541837,0.2530280618181965,0.9499383850057282,0.0533514189952339,0.4114868462048077,0.0307537580144034,0.0509198608394165,0.9970846379884346,0.1311589052827075,0.0712615323899016,0.2698459227335757,0.1178751661590699,0.154796493679799,0.0609034947576546,0.41303347801535,0.0286725611846114,CC1(C)C(C=CC(=O)OC(C(F)(F)F)C(F)(F)F)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1,3,1.858492282,CC1(C)C(C=CC(=O)OC(C(F)(F)F)C(F)(F)F)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1
4190,0.5753341535498528,0.9423362422433972,0.0389041746669569,0.0312138365163943,0.5416119575782788,0.0678472201805934,0.1359441830624277,0.0516029582787145,0.3467886358862513,0.4548040351711166,0.0073150520623366,1.0,0.7858082420147419,0.3585249699955192,0.2795919275856951,0.8448894152468519,0.015812355888072,0.3844239989836586,0.0484509976473123,0.0890451754217988,0.8558336116987246,0.0636941775740833,0.0790807609700849,0.1783855783035253,0.1551911520138619,0.0703372926726708,0.2040017991513555,0.487926303019445,0.1347213020996054,COCCOC=C1OC2=C(C(=O)N1c1ccccn1)N(C)S(=O)(=O)c1cc(Cl)sc12,0,4.194910068,COCCOC=C1OC2=C(C(=O)N1c1ccccn1)N(C)S(=O)(=O)c1cc(Cl)sc12
9342,0.9956565358912804,0.7627418499043447,0.0264930026326728,0.2998839167473416,0.5160259169209702,0.0581684344319301,0.0115291967843342,0.0312718087564073,0.3252475723706714,0.4183980907707242,0.0379892600421372,1.0,0.6685971920943358,0.3565861388946549,0.2615388803602298,0.9468295829347252,0.0175008525875077,0.3943554688423638,0.0240369246241985,0.0753008393668669,0.9951937553486068,0.0830298569744543,0.0455341508212831,0.2775152700367875,0.1754299968755504,0.0382630308947428,0.0608287903740913,0.413259477196119,0.1077399619614192,C#CCN1C(=O)COc2cc(F)c(N3C(=O)C4=C(CCCC4)C3=O)cc21,3,1.67435524,C#CCN1C(=O)COc2cc(F)c(N3C(=O)C4=C(CCCC4)C3=O)cc21
11142,0.6057107370276056,0.7396000574098541,0.0239909736930659,0.2753414899918602,0.3988677720924883,0.0,0.135572999178236,0.0052864772844416,0.347321578211878,0.3470500965338925,9.134120781371808e-05,1.0,0.8042525876064114,0.3574462656779681,0.3261692396221923,0.8507790828991498,0.0,0.5752919643792508,0.0357033817639769,0.0,0.7400812574152452,0.0161929921688284,0.0426739461495034,0.0738960054528336,0.0274887336643547,0.0052359735152472,0.2040106059711622,0.5239238892144149,0.3412256302831886,N=C(S)N/N=N/c1ccc(Cl)c(Cl)c1,0,5.396419055,N=C(S)NN=Nc1ccc(Cl)c(Cl)c1
1043,0.5815883503150532,0.9412070673740888,0.0401195589778103,0.0315773637152366,0.5132920880333651,0.0330073162949964,0.1359127960745809,0.0135489019484856,0.3465390113683914,0.4575331102313492,0.0073150520623366,1.0,0.6961324133122943,0.3574102329381742,0.2686356108401944,0.8463987005646275,0.0148357820103616,0.525230205451497,0.0394102117418867,0.0763007491107044,0.9952017304568368,0.0233630321466182,0.0508063563765182,0.2056662220347218,0.0447012572688559,0.0191985695559065,0.1745499611096037,0.4852859666386382,0.1471109963694172,O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1Nc1ccccc1,3,1.817299515,O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1Nc1ccccc1
1846,0.5769769688988895,0.9368642880535994,0.0107009244046794,0.2591278641329169,0.5072574092189571,0.0,0.0126055910768698,0.0248638098914518,0.3254012589648009,0.3380490825386601,0.0664126991678798,1.0,0.4627072200521429,0.3558345550366892,0.1842110484959124,0.943144971506608,0.0053748415262029,0.5034959844949088,0.0097088773549325,0.0,0.7231023668452993,0.02720462478391,0.0130669972243899,0.2308467042045497,0.0349164124699611,0.0284891197810459,0.0177829692066982,0.5348755789895049,0.0983847836928084,CC(C)=CCC(C#N)(CCN1CCCC1)c1cccc2ccccc12,1,2.9197199030000003,CC(C)=CCC(C#N)(CCN1CCCC1)c1cccc2ccccc12
5716,0.5732449672182016,0.7283897890248371,0.0263188107444723,0.2861962092513988,0.3568538620714234,0.0252681807945478,0.0109467995242699,0.0170027960624057,0.3525897083166951,0.337344959456319,0.0090982735100735,1.0,0.6031889676445242,0.357234543092859,0.1772298937866642,0.9499416897460564,0.0060587090966886,0.6199695390170099,0.0238788814856054,0.0286317194552897,0.7122151449855749,0.0115556796277628,0.0172815153220846,0.108712759096654,0.0190096627068851,0.0060459814369954,0.0347445987023777,0.4882607851405652,0.0969873809142091,NCC(O)c1ccc(O)cc1,2,2.147778402,NCC(O)c1ccc(O)cc1
6523,0.9970854934146988,0.9670026846989648,0.0365565430828005,0.0306599356007646,0.5773258142177912,0.1205873770927958,0.4200408672618627,0.0507405690581477,0.3454708162346893,0.5371357785961945,0.0655063086724496,1.0,0.7963330874175649,0.3569870710643771,0.2538628561790619,0.8448132443601347,0.0561090767197836,0.5107139746165625,0.036177511179756,0.1164372854602106,0.9971753477297336,0.0260908480812527,0.0884571209145336,0.1989017573357253,0.1374398354306389,0.0104719470304945,0.999956375267116,0.4130334780153508,0.0659960633164621,Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc1NC(=O)c1cccc(I)c1C(=O)NC(C)(C)CS(C)(=O)=O,2,2.2899684280000003,Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc1NC(=O)c1cccc(I)c1C(=O)NC(C)(C)CS(C)(=O)=O
11203,0.5736097384113299,0.7574609014350238,0.0195292860112037,0.2922818219051232,0.513083311441517,0.0244962839219488,0.0661594793356675,0.0111961671869409,0.3491128094510408,0.3965545187324436,9.134120781371808e-05,1.0,0.6738920720766244,0.3566162641743933,0.3454756758901926,0.9468695192875812,0.0058633814946676,0.5604071920985416,0.0177187909699897,0.0463115495032625,0.8556477547210244,0.0386933699211019,0.0420630619281499,0.2790126059794163,0.1957401045956076,0.0160502701758229,0.2040281829818666,0.4880122469578142,0.0487678234738882,O=C(Nc1cc(Cl)c(Cl)cc1Cl)c1cc(Cl)cc(-c2ccccc2)c1O,3,1.830514448,O=C(Nc1cc(Cl)c(Cl)cc1Cl)c1cc(Cl)cc(-c2ccccc2)c1O
7358,0.5747330146278522,0.7548014102070109,0.0130089669233357,0.1126336688636327,0.3772417391716931,0.0,0.1358737742353831,0.0051008047451051,0.3490421454982114,0.4327469317333939,0.0205244918101572,1.0,0.6528116424533453,0.3569663791986501,0.2482083139629373,0.8449743303190457,0.0,0.5555377880371042,0.021946444927354,0.0,0.8556550037055366,0.0427852443336963,0.0192863768266623,0.0703616016236294,0.071686106072974,0.0292856956108535,0.1745125513238959,0.4880200549238798,0.1051892374499978,Cc1cc(C)c2[nH]c(=O)sc2c1,2,1.788061776,Cc1cc(C)c2[nH]c(=O)sc2c1
388,0.4436357291979231,0.9585423290088878,0.051303469981591,0.235638918831232,0.5841396057421602,0.0849038642348394,0.0107085407268825,0.063583577957876,0.3489862201354144,0.4556559391418421,0.1778502676054641,1.0,0.5264136173004651,0.35797205376025,0.167658306214779,0.9535702483783852,0.036037748638625,0.4043895692552139,0.0465472962051686,0.0502281502322774,0.8577952360283833,0.1279148873720783,0.0496256154634614,0.3625574253253228,0.1825746166160175,0.0879451026389722,0.0348951815588165,0.4877436588571057,0.0,CC1OC(OC2C=C3CCC4C(CCC5(C)C(c6ccc(=O)oc6)CCC45O)C3(C)CC2)C(O)C(O)C1O,1,3.976626689,CC1OC(OC2C=C3CCC4C(CCC5(C)C(c6ccc(=O)oc6)CCC45O)C3(C)CC2)C(O)C(O)C1O
1017,0.1791876965915286,0.7269823833588641,0.0,0.2189568819050021,0.3727659846859448,0.0,0.2092902848737301,0.0200898374679131,0.3525744731870965,0.2560952814805272,0.0498835235246994,1.0,0.5686047385017109,0.3603646727643169,0.2601471346932296,0.964448373185855,0.0,0.7071209557474923,0.0,0.0866709893375894,0.4436460843750716,0.0154168328399009,0.0231026617544729,0.110242465987109,0.0426752498792811,0.0148095695149779,0.5909227410560763,0.7907752869806837,0.0,BrCC(Br)C1CCC(Br)C(Br)C1,2,2.123384909,BrCC(Br)C1CCC(Br)C(Br)C1
6100,0.1359943066357314,0.9379162951728623,0.0,0.2558281435956531,0.3466779896766206,0.0,0.0101738463447003,6.257541731269304e-05,0.3541614020786827,0.2567627200238134,0.0496900265284907,1.0,0.374577300826533,0.3584538349081509,0.1312192054314444,0.9559516628413351,0.0,0.6089100806886296,0.0,0.0,0.57511531834349,0.1109328837545899,0.0,0.0755652317859933,0.0239506741958061,0.200495707316967,0.0025162672179852,0.7877464002139192,0.0,CC1=CCC2C(C1)C2(C)C,2,1.453057022,CC1=CCC2C(C1)C2(C)C
3824,0.5765212174531633,0.7523273988177985,0.0231833567568637,0.3312891207145132,0.4347420890126405,0.0235816948864559,0.0089379445834135,0.0497493894565741,0.3490180818016285,0.4652927229346937,0.0205244918101572,1.0,0.6280851379079555,0.3589792003851714,0.1602231242842401,0.9587640139300064,0.006048062309157,0.4788675486918595,0.0210341049909304,0.1725757124167082,0.8566313719955179,0.0160413042753415,0.0391332500390008,,0.0668855020008918,0.0027206916466479,0.0348394778426166,0.4879537916555779,0.2957074377735814,Cc1nc(N(C)C)nc(OC(=O)N(C)C)c1C,1,3.222911982,Cc1nc(N(C)C)nc(OC(=O)N(C)C)c1C
10317,0.5742293250257433,0.9417898981592004,0.0762683346859597,0.0320240709504436,0.6361488938168487,0.1089056163300579,0.1360001608715304,0.0577918756023724,0.3449565404411355,0.4579146708649325,0.0615103368535179,1.0,0.6624107705554437,0.3567595945603427,0.2471057181666654,0.8461016402711307,0.0406953898266971,0.1363742534142757,0.0782277617140496,0.2173665092438295,0.994896901212697,0.0470312383246462,0.0924485406099209,0.6377811856348562,0.1726189899573703,0.0294198992632292,0.1745704962309365,0.4878236837962112,0.0532044254787654,CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc([C+](c2ccc(N(CC)Cc3cccc(S(=O)(=O)O)c3)cc2)c2ccc(O)cc2S(=O)(=O)[O-])cc1,2,2.582574665,CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc([C+](c2ccc(N(CC)Cc3cccc(S(=O)(=O)O)c3)cc2)c2ccc(O)cc2S(=O)(=O)[O-])cc1
11452,0.4423195097578549,0.7078329905953467,0.0220748629228607,0.2979800627766656,0.5044851980354824,0.0479352866455109,0.0074475788255877,0.0379741615474521,0.3491180005627377,0.3904961593112846,0.1618995918462795,1.0,0.4605344185908996,0.3608992607762856,0.1059586134954024,0.967907280797747,0.0,0.413214987475489,0.0200283759271564,0.0280895348853616,0.8565342617535034,0.0,0.0246269801956024,0.0429654616034116,,0.0,0.0348433453048853,0.487931051740522,0.0,CCCCCCCCCCCCCCCCCC(=O)OCCOCCO,3,1.571231195,CCCCCCCCCCCCCCCCCC(=O)OCCOCCO
9647,0.574240191154874,0.7457264625479479,0.0116946099487321,0.1139402154403185,0.4476086239360571,0.0235816948864559,0.1357758795915821,0.036546715915767,0.3490461651111424,0.4635728099753014,0.0248157503545588,1.0,0.645006422164617,0.357263024832972,0.2111760060322245,0.8479693145605242,0.0,0.4607856805819873,0.0287854025610172,0.1341369953708216,0.8566278379444394,0.0230747869691176,0.0324821837750399,0.1136389732357751,0.0599266313583953,0.1214751522087383,0.17451485481276,0.4879539419154293,0.068887490533587,CC1CSC(c2ccccc2OC(=O)N(C)C)S1,1,3.306299393,CC1CSC(c2ccccc2OC(=O)N(C)C)S1
4671,0.5746796601110817,0.7462210125665383,0.0322175815039885,0.2273745045897963,0.4005427903185695,0.0371303743192227,0.2091793970670576,0.0275830459472742,0.3472764329547055,0.3851872907795545,9.134120781371808e-05,1.0,0.7230967389215133,0.3570432163665383,0.274310407030861,0.9489973323337952,0.0058540170600438,0.5307244360631516,0.0292307968606885,0.024338748829441,0.855642309855795,0.0128886858791925,0.0286750478900528,0.122978984049081,0.0688376228619024,0.0052359735152472,0.5908965423549551,0.4880067859752889,0.0762570653184624,N=C(O)c1cc(C(=O)CBr)ccc1O,2,2.508649218,N=C(O)c1cc(C(=O)CBr)ccc1O
12165,0.4424264443445878,0.9378639277834478,0.0213741364635087,0.0212425318285529,0.4201744452447546,0.0571583857507147,0.1429065954242678,0.0266416410887282,0.3489902926301139,0.4688954290103447,0.0307410671113289,0.872618344154207,0.671189199053493,0.3592305469396435,0.171387099024213,0.8269888414446335,0.01259383917302,0.409452138385718,0.0344426285447459,0.0516521273234071,0.8565771100293159,0.0,0.0445495354396101,0.0268512759476997,0.0072535438822354,0.0,0.1748346619655802,0.4879120527699512,0.0,CCOP(=S)(OCC)OC(C)=CC(=O)OC,0,6.2824456920000005,CCOP(=S)(OCC)OC(C)=CC(=O)OC
1259,0.5780888484183058,0.7395543008394676,0.0351907203230467,0.1180085791239373,0.432027809207628,0.0,0.1356450760143919,0.0357193148016986,0.3252486974332176,0.3793515242595432,0.0187967514220974,1.0,0.6345445907613163,0.3603924784213808,0.1866252612641215,0.8493953339766721,0.0,0.5504023468801745,0.0410157863544117,0.1347077983773881,0.7250143868326485,0.0125062767852494,0.0449572011729601,0.0582796613527574,0.0125204055490876,0.0119920762480387,0.174501695592559,0.5347344605193416,0.4238474327100266,CN/C(=N\C#N)NCCSCc1nc[nH]c1C,3,1.526936883,CNC(=NC#N)NCCSCc1nc[nH]c1C
4159,0.442271275241352,0.9361806432493956,0.0227755893822126,0.2654675230983351,0.4237685293677677,0.0371303743192227,0.0113251695846509,0.0164210811358595,0.3472628433358812,0.3947402799165097,0.0576803150518898,1.0,0.5163809902731549,0.3569495293181071,0.1677935690507648,0.9485542304605096,0.0059250464290919,0.5803930192542335,0.0206641403710421,0.0280895348853616,0.8556543679245493,0.0132021622020601,0.0171417205308901,0.1212227031438462,0.0305022958324329,0.0052359735152472,0.0348401258556315,0.4879408854715569,0.0,CC(C)(C)c1cc(CCC(=O)O)ccc1O,2,2.250085058,CC(C)(C)c1cc(CCC(=O)O)ccc1O
7033,0.5747148629073686,0.7581352523972741,0.0247748371899681,0.3143611248811475,0.3880025945940061,0.0369876821563288,0.0102050401598491,0.0226122170210689,0.3524355298335331,0.3635266354260509,0.0298059722986869,1.0,0.6118244193791298,0.3578674205184546,0.172074851789214,0.9531919333019572,0.0,0.4937889256861026,0.0224780445753488,0.1068908201428659,0.8532285535613234,0.0166750357136659,0.0244630828710317,0.0785568739208263,0.0575264994862477,0.0035123978125444,0.0347656015083069,0.4881916572281262,0.095827665797065,COCc1c(CO)cnc(C)c1O,2,1.930503603,COCc1c(CO)cnc(C)c1O
1144,0.5755237631727159,0.9390866414802638,0.0311803479878857,0.2591853213546904,0.4386137460078755,0.0363584774466237,0.011072466308192,0.0232548731634081,0.3489077710880018,0.4212566450840777,0.0277726847409654,1.0,0.6461673461881665,0.357161685986896,0.2294693202251954,0.9496230983659854,0.0230786374556471,0.5547589616461128,0.0282897218081571,0.0,0.8558364329279219,0.0226080942641895,0.0308035991118505,0.0970505425823559,0.0387730376799495,0.01002312375419,0.0348171818954002,0.4879709916724357,0.1460654953247958,CCC1(c2ccccc2)C(=O)N=C(O)NC1=O,1,3.189843894,CCC1(c2ccccc2)C(=O)N=C(O)NC1=O
4426,0.9965230296056232,0.9361510397429972,0.0207723826679071,0.2758497758932108,0.4163292694405369,0.032587057488373,0.0109655624072267,0.0101390340728975,0.325358991475799,0.5008609096413993,0.009205005846731,1.0,0.7110996583370687,0.3571466750607162,0.3273191481362347,0.9497924564897976,0.0119117249191058,0.5133181135487099,0.018846644277222,0.0,0.9966166399090302,0.0432725513204085,0.0363053463815118,0.1003513310244606,0.0406773778846502,0.0153025948741964,0.0608763017026475,0.4131886019367433,0.2439102474533355,N#Cc1ccc2nc(C(F)(F)F)[nH]c2c1,0,4.680045801,N#Cc1ccc2nc(C(F)(F)F)[nH]c2c1
6552,0.5740618982306007,0.7412217775938154,0.0184524634296007,0.3097348751917984,0.4267062885540211,0.0354438884111308,0.0109203584443453,0.0307619644164861,0.348916424673797,0.3764594221568085,0.0190403006249754,1.0,0.6046974941728638,0.3572546897499097,0.213096407487184,0.9500346100165624,0.0,0.3751016064340032,0.0167417970223235,0.0810600031700924,0.8558705436353403,0.0248267746008985,0.0253010532118198,0.1419031369727195,0.0316580526978606,0.0216743594764859,0.0348180648892886,0.487971620112037,0.085210625591217,COc1ccc(C(=O)N2CCCC2=O)cc1,2,1.68770728,COc1ccc(C(=O)N2CCCC2=O)cc1
995,0.4399652626898325,0.9353042851624316,0.0049605099071636,0.2668104563663203,0.2201959919556749,0.011719501361781,0.0066132987129963,0.0124033920325368,0.3544900486920389,0.2924852679112055,0.0287893285198262,1.0,0.4827784193909291,0.361309712307826,0.1098317937321033,0.96989293686288,0.0,0.5078427192329258,0.0045006375603886,0.0,0.8536296105340614,0.0,0.0061230464156535,,,0.0,0.0347536444460019,0.4882434976611719,0.0,CC1(C)CO1,2,1.268027826,CC1(C)CO1
6253,0.442355391528543,0.7281583109289693,0.0213741364635087,0.3212600659771981,0.4280725420253483,0.058740198971799,0.0091171043645682,0.0528484438183687,0.3470565310138384,0.4123937570074991,0.0205244918101572,1.0,0.5335056324327825,0.358862857813449,0.1320232985523879,0.9578425166823586,0.0,0.4171212495711519,0.0193926114832707,0.0532844822103762,0.8565731427333831,0.0,0.0319375430373158,0.030141548290408,0.0145070877644708,0.0,0.0348465507009054,0.4879222393553806,0.0,C=C(C)C(=O)OCCOCCOCCOCC,2,1.893021298,C=C(C)C(=O)OCCOCCOCCOCC
2890,0.4422780819903287,0.7419129623014213,0.0184207921772006,0.2968469772845457,0.4743587336872272,0.0362157852837298,0.0660274553125107,0.0112589689847476,0.3472962566588899,0.4042388777920119,0.0394734512273189,1.0,0.5711171723399502,0.3570259474115355,0.2310208360312637,0.9489252638770757,0.0059250464290919,0.4138538275778846,0.0167130619062157,0.024338748829441,0.8556728604893844,0.0288820090740949,0.0241017508126657,0.2338903171307572,0.090885635555831,0.0104719470304945,0.2040017865795748,0.4879384812272235,0.0,CCc1ccc(Oc2ccc(C)cc2CC(=O)O)c(Cl)c1,2,2.028674718,CCc1ccc(Oc2ccc(C)cc2CC(=O)O)c(Cl)c1
11106,0.5747666757835355,0.9349715049673216,0.0067578534808685,0.1184773679862441,0.3331273529208276,0.0229536873580589,0.1356451858967087,0.0435699896923961,0.3472796716765715,0.368901533707929,0.0103079165089854,1.0,0.577928682709633,0.3635960861607997,0.1184639424984888,0.8493686086517592,0.0,0.5164408827914384,0.0152188358686086,0.0302896683678868,0.8556354784918304,0.0,0.0189761152695056,0.0105399478433887,,0.0,0.1745016940739329,0.4880211761845835,0.1312285944263143,CC(=O)SCC[N+](C)(C)C,1,3.210259647,CC(=O)SCC[N+](C)(C)C
12832,0.4422815291394373,0.7277594399110318,0.0227755893822126,0.361644796746791,0.2406707098182033,0.0371303743192227,0.0082671880729987,0.0164210811358595,0.3463792544348396,0.4639633674984703,9.134120781371808e-05,1.0,0.6121723106584304,0.3596171408208573,0.2008973728073657,0.961357217400878,0.0116415105084599,0.595943363727475,0.0206641403710421,0.0,0.8556585503705592,0.0,0.0165734015052177,,0.0145070877644708,0.0,0.0348404205401692,0.4879395699552882,0.0,C=C(O)C(=O)O,3,0.944788545,C=C(O)C(=O)O
12684,0.5764683350852964,0.9375380746917958,0.0565648567865555,0.1189944670419081,0.6144882645935772,0.0948251913296231,0.1357405455593525,0.0934516578853335,0.3488818909437605,0.4972830052885093,0.0489479309358998,1.0,0.719701635729756,0.3568695556734978,0.2166178314805566,0.8489324365521326,0.0295670907628313,0.4617817184753733,0.0876708392449847,0.1470166796715709,0.8578006400526739,0.0176865462444915,0.1159460246103697,0.1922109110408636,0.0791342370487742,0.012091962873991,0.1745293809431003,0.4875996960768392,0.1633717431268243,CSC(C)=NOC(=O)N(C)SN(C)C(=O)Oc1ccc(C(C)(C)c2ccc(OC(=O)N(C)SN(C)C(=O)ON=C(C)SC)cc2)cc1,2,3.1556258930000003,CSC(C)=NOC(=O)N(C)SN(C)C(=O)Oc1ccc(C(C)(C)c2ccc(OC(=O)N(C)SN(C)C(=O)ON=C(C)SC)cc2)cc1
13184,0.3448430610410584,0.7311274318133184,0.0,0.2961001770667469,0.3394917832241124,0.0,0.0660909899391907,6.257541731269304e-05,0.3524467990192254,0.3211035913981594,9.134120781371808e-05,1.0,0.5477532620785761,0.357111896649487,0.3131492330740534,0.9493027575960048,0.0,0.6096040209097111,0.0,0.024215163854356,0.5882692330341545,0.0051802694592421,0.0114423409791263,0.0785568739208263,0.0145070877644708,0.0069812980203296,0.2040106072329697,0.7855724982127368,0.0,Cl/C=C(/Cl)c1ccccc1,2,1.636,ClC=C(Cl)c1ccccc1
12932,0.6008739176377234,0.7294934544239854,0.0258872899305211,0.3176721582979688,0.376118506970136,0.0229101179766862,0.0054724334423228,0.0368238638074032,0.3548206131768704,0.4711105747049431,9.134120781371808e-05,1.0,0.6975044420971118,0.3620973153373955,0.1773618036063468,0.9739664959640418,0.0,0.1570261530574925,0.0234873655286363,0.0,0.8532400275371778,0.0196212739962895,0.0404899684167161,0.0194734140199131,,0.0149610958205371,0.0348572173343665,0.4868723837115248,0.4270531176081051,[NH-]c1cn(N2CCOCC2)n[o+]1,2,2.528457567,[NH-]c1cn(N2CCOCC2)n[o+]1
7169,0.5743330249885934,0.7540582014228048,0.0453136443714246,0.2808214513039339,0.6016328448153762,0.117480397943598,0.0112180985570827,0.1182143313220305,0.3488886180363395,0.4478202553493854,0.0573039725219291,1.0,0.5797386966324661,0.3572328916480365,0.1624288461472099,0.9498464232811432,0.0118500928581839,0.3764388358197825,0.0411127673712756,0.1101266108561084,0.8570922575212565,0.0263606409059757,0.0771064266031627,0.2675542384493174,0.1498732836718226,0.0090689721554932,0.0348858608023883,0.4878635273211479,0.0601134015578915,CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)N(C)CCN(C)C(CC)COC(=O)c1cc(OC)c(OC)c(OC)c1,2,2.616818473,CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)N(C)CCN(C)C(CC)COC(=O)c1cc(OC)c(OC)c(OC)c1
2395,0.4426358623155284,0.708695091409903,0.0208238484530572,0.3770917685260476,0.3333441813002484,0.0471633897729119,0.0085783294120679,0.0265055141974393,0.3488204155604946,0.4331664910000113,9.134120781371808e-05,1.0,0.5964067070658906,0.3593533037981585,0.1909326136994999,0.9601411647832836,0.0118500928581839,0.4084062414097662,0.0188933388408972,0.053162224019951,0.8568288719080037,0.0,0.0236608730161651,0.0365114503477506,0.0048356959214902,0.0,0.0348591561064808,0.4878586799269697,0.0,COC(=O)/C=C\C(=O)OC,2,2.009523221,COC(=O)C=CC(=O)OC
7105,0.5740617731764475,0.7551844401710023,0.0147983926839406,0.2843330586588912,0.4277136277523191,0.0237243870493498,0.0111515293582744,0.0235747764427459,0.3489242325067526,0.3956644759969072,0.029998971518738,1.0,0.5640470209513523,0.3570662153158409,0.1991459319608056,0.9491195514329168,0.0,0.5325236982603723,0.0134264830013828,0.0286317194552897,0.8558486314463379,0.0549442366136861,0.0192277930083903,0.1413073149497204,0.0647239838136754,0.022339848892235,0.0348149794069258,0.4879716171930651,0.0862422145224826,CC(C)CCN1C(=O)c2ccccc2C1=O,2,1.792927722,CC(C)CCN1C(=O)c2ccccc2C1=O
13289,0.439965472425613,0.9667180642189548,0.0049605099071636,0.236247739062353,0.390313024304554,0.011719501361781,0.0089173784719006,0.0124033920325368,0.3524256469287909,0.3042286305717981,0.0886045891416749,1.0,0.4180255570060848,0.3592833353729652,0.1000616093512354,0.959990330744578,0.0,0.5097914180128578,0.0045006375603886,0.0,0.853632884101969,0.1211887317917805,0.0063889255315337,,,0.1405819221366015,0.0347536585191251,0.4882434337014962,0.0,CCC(C)(C)C1(C(C)(C)CC)CO1,3,1.51,CCC(C)(C)C1(C(C)(C)CC)CO1
9181,0.5740446281155311,0.9363075000441288,0.0085908272135236,0.2531015078333126,0.474706855154438,0.023439002723562,0.0085487712738976,0.0435631204301835,0.3524256078784023,0.311097154620273,0.1160929334547756,1.0,0.4775584080521712,0.3595973465132929,0.1102414980497319,0.9615323141212652,0.0,0.513766071910575,0.0077944002442484,0.084810789226013,0.8545246361627183,0.0382389725403866,0.0208617118974171,0.0777892250834933,0.0029014175528941,0.0314158410914835,0.034784138687445,0.4882023942209961,0.0640638932292199,CCCN(CC)CC1COC2(CCC(C(C)(C)C)CC2)O1,1,2.787720414,CCCN(CC)CC1COC2(CCC(C(C)(C)C)CC2)O1
4583,0.4422769513764808,0.7399692855844953,0.0184207921772006,0.2807944141295858,0.4266398412501897,0.0362157852837298,0.0660273232416174,0.0179377671254238,0.3473412466336619,0.4022029367851794,0.0285147803335563,1.0,0.6046974941728638,0.3572360596642577,0.2242870876451603,0.949826294196295,0.0059250464290919,0.3822561927582568,0.0167130619062157,0.0,0.855668412477315,0.023850946298045,0.0238766701316096,0.1609961411877477,0.0444136909186394,0.0143049456707405,0.204001784676151,0.487938545658184,0.0,O=C(O)Cc1ccc(OCC2CC2)c(Cl)c1,2,2.429627794,O=C(O)Cc1ccc(OCC2CC2)c(Cl)c1
6942,0.5759279364371077,0.7459886409249536,0.0223757398206615,0.1177337939700021,0.4244264652611117,0.0118621935246749,0.1356452918926354,0.0395073561088565,0.3488863044343402,0.3713879052024915,0.0767514783288037,1.0,0.6235552406417283,0.3616022479742432,0.1598110564330502,0.8493742811095574,0.0,0.4983621816202315,0.0293888399992816,0.0778504063777497,0.8556527900585995,0.0259311407900293,0.031961113117346,,0.0887901075809749,0.0344143296576064,0.1745016972330495,0.4880207301823738,0.2287165223795406,CC1=NC(=N)SC1C(=O)N(C(C)C)C(C)C,1,2.7806053060000004,CC1=NC(=N)SC1C(=O)N(C(C)C)C(C)C
9039,0.6024164159911909,0.7556258657036125,0.0812248856865733,0.2288548998640358,0.5872001118410012,0.09510667210821,0.2091796427587499,0.0618331977848794,0.3468281024248689,0.4946725448133826,0.0307410671113289,1.0,0.7349207718919616,0.3573899403195545,0.23501851490045,0.9505522385036012,0.0387775249430192,0.3780681901605399,0.0736947971480396,0.1439467697275931,0.9953612645109072,0.0271574013788281,0.1062479925422262,0.245145762797159,0.160688564138199,0.0090689721554932,0.5908965458844994,0.4852275402268866,0.1943576129982113,COc1cc(N=Nc2c(Br)cc([N+](=O)[O-])cc2[N+](=O)[O-])c(NC(C)=O)cc1N(CCOC(C)=O)CCOC(C)=O,3,1.921088975,COc1cc(N=Nc2c(Br)cc([N+](=O)[O-])cc2[N+](=O)[O-])c(NC(C)=O)cc1N(CCOC(C)=O)CCOC(C)=O
12974,0.5886817907655193,0.7305647785436223,0.0455155486054751,0.2855827386031549,0.4534420081854032,0.0349714871712776,0.0089395110482555,0.0355886307048111,0.3472496354768092,0.5108378579647184,0.0205244918101572,1.0,0.6844070960202073,0.3591258965670011,0.1849508010839861,0.9592988973225244,0.0048868076169572,0.4417044634507773,0.041295953736463,0.0286317194552897,0.9952014995414716,0.0213732616280705,0.0502085039228348,0.0907003517798095,0.021021307868827,0.0079775468517719,0.0349620027955807,0.485284519065649,0.2608669608833155,CC(C)CN(N=Cc1ccc([N+](=O)[O-])o1)C(=O)CN,1,2.930266412,CC(C)CN(N=Cc1ccc([N+](=O)[O-])o1)C(=O)CN
6671,0.5771749002040945,0.5142842050455493,0.0283616065242779,0.3020761472117406,0.4170727051215954,0.0,0.0064854452780331,0.0265265607887901,0.3250770442037491,0.3026944185583433,0.0569382194592989,1.0,0.5157573930311546,0.3614523298981891,0.132280235273476,0.9706506933580225,0.0,0.5009829796691725,0.0257322964745604,0.1134425086813027,0.7232469296387616,0.0,0.0245120226280256,,,0.0,0.0177954251594435,0.5348319087083361,0.2883708191903608,N#CCCNCCCCCCNCCC#N,2,1.907519198,N#CCCNCCCCCCNCCC#N
366,0.5742314093257084,0.7280901893102649,0.0049367564678635,0.2699873147420941,0.4227710655985557,0.011719501361781,0.1358647118239418,0.0260957498556048,0.3491031381308256,0.3413796561300422,0.0103079165089854,1.0,0.577113284174201,0.3570619661075841,0.19241235475639,0.8452625319460095,0.0,0.390905843082744,0.0160054596720604,0.0865446392749989,0.8535973420318457,0.0094099417609976,0.0188735605674624,0.1176549097924945,0.011514283189158,0.0060459814369954,0.1745121572502489,0.4882403225101966,0.0787776962691375,CCOC(=S)C=Cc1ccc(N(C)C)cc1,1,3.292536647,CCOC(=S)C=Cc1ccc(N(C)C)cc1
8168,0.4403237240113737,0.9364570489041876,0.0109622122369801,0.2673302090981179,0.541769304844692,0.035158504085343,0.0123659375892637,0.019590580006277,0.3417661277108795,0.3759561426466499,0.0287893285198262,1.0,0.4861542028084211,0.3563322917139029,0.2237210719671628,0.9455380893071328,0.0055595223406923,0.3754054837318481,0.0099459420628221,0.0996395881963079,0.8541229826981462,0.0422818729152641,0.0197794207719725,0.3801072977050463,0.145213076251479,0.0210400472566308,0.0347738067338772,0.4881773935907714,0.0,C=CCOc1ccc(C2=C(c3ccccc3)C(C)(C)Oc3cc(OC)ccc32)cc1,2,2.9014605010000003,C=CCOc1ccc(C2=C(c3ccccc3)C(C)(C)Oc3cc(OC)ccc32)cc1
6594,0.4413997967827283,0.936153094316892,0.0067578534808685,0.2411843634870383,0.3172101730276021,0.0118621935246749,0.066577812822432,0.0146315017401347,0.348988206222054,0.4044982339045839,0.0128238929919705,1.0,0.6568006090729646,0.362554264192977,0.5140226010000792,0.9742522832296356,0.0143051937636244,0.540898903053147,0.0061313553995079,0.0,0.8556429024702883,0.0,0.0334073606329253,,0.0145070877644708,0.0,0.2040440848935741,0.4880212254452913,0.0,O=C(C(Cl)Cl)C(Cl)(Cl)Cl,1,3.0612733710000004,O=C(C(Cl)Cl)C(Cl)(Cl)Cl
2024,0.5747144551935441,0.759423045668364,0.013111898493636,0.1154103331018225,0.3615556236615875,0.0126340903972739,0.135873296429229,0.0102629168962169,0.3543536883142011,0.3796867999983855,0.0103079165089854,1.0,0.6799349948807772,0.3570770937791099,0.2737814619326048,0.8450681168295368,0.0,0.5367096534530552,0.0220398340547044,0.1213094658479322,0.7153133865822067,0.035520150381028,0.0192156350463874,0.0785568739208263,0.0575264994862477,0.0274450383678604,0.1745125461461855,0.4883121765289752,0.1137106890676913,Cc1ncc2cscc2c1O,2,2.041963473,Cc1ncc2cscc2c1O
4417,0.4426722841801098,0.9390625827584276,0.0244779191987173,0.0296060561471105,0.3976015489934024,0.0572605691101522,0.1357858679110224,0.0204712327811161,0.3472436485716337,0.5017158278472635,0.0103079165089854,0.8294526011152679,0.7860270704587973,0.3607165464703529,0.245676761785787,0.8681985069796289,0.0233821294435601,0.4578462207585999,0.0257322964745604,0.0924969426987891,0.8566859365928325,0.0,0.0488185492182442,,0.0239506741958061,0.0,0.2040149878516281,0.4878958854366503,0.0,COP(=O)(OC)C(OC(C)=O)=C(Cl)Cl,1,2.94285596,COP(=O)(OC)C(OC(C)=O)=C(Cl)Cl
11100,0.5761080239822898,0.7271047793907993,0.0282824283932777,0.1191408791355955,0.508921590914967,0.0474125956648115,0.1356753075603721,0.0528022411408464,0.3488762722793963,0.4924051816750047,0.039656327758634,1.0,0.6796947881318871,0.3572735663534626,0.1916642038194753,0.8490255345364376,0.006048062309157,0.4099190641078793,0.0438354196224923,0.1411784236275175,0.8570600745428903,0.0063445084526332,0.0582986550869473,0.1007783658966914,0.0154160811267991,0.0069812980203296,0.1745115390003034,0.4876527462418663,0.1513514623345125,CCOC(=O)CCN(Cc1ccccc1)SN(C)C(=O)ON=C(C)SC,1,3.083044151,CCOC(=O)CCN(Cc1ccccc1)SN(C)C(=O)ON=C(C)SC
8804,0.4551348378131681,0.9361853074521256,0.0219244244739602,0.2682700465366598,0.4439210373750012,0.0725542136234295,0.0063730695586886,0.0176128876886432,0.3524455411886521,0.339550873035794,0.1154323868284035,1.0,0.5372881108321136,0.3617191615576777,0.1227423945211071,0.971733916869328,0.0172326094655455,0.5892977263907966,0.0198918841256442,0.0842686046560849,0.8687142130641704,0.0,0.0397616930931031,,,0.0,0.035658555718187,0.4829448009939501,0.0,CCC1(C)OOC(C)(CC)OOC(C)(CC)OO1,2,1.982636149,CCC1(C)OOC(C)(CC)OOC(C)(CC)OO1
2224,0.5742366894262785,0.7033803512482313,0.0080405392030721,0.4333088398579973,0.204328640270571,0.0118621935246749,0.0004436066727669,0.025744462666291,0.3417757361965308,0.38624239475541,9.134120781371808e-05,1.0,0.6044361641641572,0.3667814890929335,0.111167602587507,0.9963591786194946,0.0,0.4937558850483697,0.0072951276018749,0.0616637058756298,0.8546158259289648,0.0,0.0119294773386367,,,0.0,0.0348050241837725,0.4880209558263941,0.2408897288259598,CN(C)C=O,2,1.386766416,CN(C)C=O
4630,0.5750393792973856,0.7456341481144684,0.0202102179378055,0.1172908314121074,0.4270425366424512,0.0360730931208359,0.135645123923911,0.0309933736906458,0.3524445039597937,0.4427819915713866,0.0081126287146047,1.0,0.6714246438759431,0.3572617027822786,0.2193845365395718,0.8493907527997876,0.0,0.4606029556727996,0.0274240764354088,0.0803379388413939,0.8540200897008188,0.0188198835219952,0.0319914159250932,0.11085000041942,0.0456588129002588,0.0217539019827372,0.1745016958976016,0.4881584551085071,0.0723075502076832,C/N=C(\O)Oc1ccccc1C1OCCS1,1,3.630747412,CN=C(O)Oc1ccccc1C1OCCS1
1745,0.4414170996245221,0.9365780890228348,0.0067578534808685,0.2573420880117422,0.340581398112223,0.0118621935246749,0.0660252379142208,0.0053620662121454,0.3473508059225596,0.3424417017405557,0.0576803150518898,1.0,0.5410864721038947,0.3599081335287101,0.1586390828119554,0.9629056290423272,0.0,0.5485451423387512,0.0061313553995079,0.0236892679203112,0.85564104801208,0.0122566491390155,0.0112604672274099,0.0238880993846071,,0.0192381951286237,0.204001782562991,0.4880212097421668,0.0,CC1(C(=O)Cl)CCCCC1,2,2.164471824,CC1(C(=O)Cl)CCCCC1
12197,0.5738307603511943,0.7137898675814782,0.0266949068667234,0.3557282333798198,0.4118309635837889,0.0354438884111308,0.0106906138991599,0.0193180064461744,0.3472703587696595,0.4636440206082302,0.0103079165089854,1.0,0.6550746187436824,0.3574388087696015,0.204347302695981,0.9509911434871524,0.006048062309157,0.4620373520351218,0.0242201109893859,0.0860024547050709,0.8566709188888031,0.0103605389184842,0.0307551298423697,0.0933149577029018,0.024323623532864,0.0060459814369954,0.0348440340327018,0.487912410157711,0.1594260132044681,CNC(=O)Oc1ccc(NC(C)=O)cc1,2,2.418695682,CNC(=O)Oc1ccc(NC(C)=O)cc1
8008,0.5815759864670691,0.9378647541315988,0.0280409350937271,0.0212424431143184,0.4444906487425835,0.0457574845886798,0.1429066255147651,0.0183970731864513,0.3472969943458048,0.4692682507544296,0.0205244918101572,0.8711686723817782,0.7534041766086805,0.3574391950545696,0.2182347991408048,0.8269888356576235,0.0115556003608853,0.448004231843801,0.0404913704854438,0.1047298919473396,0.9952013632757576,0.0094099417609976,0.0510603706358633,0.0705551956097089,0.0048356959214902,0.0060459814369954,0.1748346632505542,0.4852853602511294,0.070031427805784,CCOP(=S)(OCC)Oc1ccc([N+](=O)[O-])cc1,0,4.68613705,CCOP(=S)(OCC)Oc1ccc([N+](=O)[O-])cc1
1779,0.9965238185216024,0.9361529558005774,0.022569726241612,0.2754043486395037,0.500671892948102,0.056168752374829,0.0109856140371793,0.0275127443998297,0.3472767703255026,0.465304608616512,0.0194215811479027,1.0,0.7316073995502733,0.357249524889917,0.2678696391247981,0.9501034068691298,0.0116527067245972,0.4092203912036627,0.0204773621163412,0.0271096853185327,0.9966185554354028,0.0511720060777569,0.0506918759876729,0.1822487331793951,0.0707766221510598,0.0212463502905193,0.0608763486970043,0.4131882595570691,0.168232774205778,CC(=O)COc1nn(-c2cccc(C(F)(F)F)c2)c2ncccc12,2,2.525414124,CC(=O)COc1nn(-c2cccc(C(F)(F)F)c2)c2ncccc12
3285,0.5732446757507323,0.7069564899053765,0.0250677962746689,0.3177712049272141,0.238286411496581,0.0244962839219488,0.0051034320239886,0.017874965327617,0.3473440797742157,0.3962696263014236,0.0095658209163945,1.0,0.6504507444933588,0.36259046927638,0.1249685719867877,0.975854343279926,0.0059250464290919,0.5806965550931382,0.0227438443993462,0.0286317194552897,0.8556535117101611,0.0,0.0167241448637522,0.0182557251738753,,0.0,0.034838526614767,0.4879530214474193,0.1757265965606763,NCCC(=O)O,3,1.1538989590000002,NCCC(=O)O
5904,0.4394239574079581,0.727958413689237,0.008008867950672,0.2923157916594254,0.3203385613453064,0.0126340903972739,0.0109437700819762,0.0052246875684245,0.3530655754008465,0.2985865203956985,0.0193148488112453,1.0,0.4817984274499101,0.3572416225249241,0.1798932246084694,0.950014565642676,0.0,0.6095587982208852,0.0072663924857671,0.0,0.7113058392718541,0.0051802694592421,0.0056610714241297,0.0612533319278681,0.0145070877644708,0.0069812980203296,0.0347353353566221,0.4883122870825547,0.0,CC(O)c1ccccc1,1,2.446472472,CC(O)c1ccccc1
7087,0.9956565447501686,0.9379292088605288,0.0160810784061442,0.2581023829019525,0.5253559993500408,0.0345867395454742,0.0109957137841393,0.0603406563003182,0.3488683251733749,0.3487751130674225,0.0942769192323467,1.0,0.5574893499957512,0.3572292742255609,0.1616004165045627,0.9499262259453132,0.0,0.5219755606523758,0.0145902552037499,0.1377812575107438,0.9951928593617796,0.0278541768540748,0.0324056509721167,0.1784648923431699,0.01864013231114,0.0354204492012401,0.0608287890412862,0.4132595200388161,0.0997509783284509,CCC(=O)C1(N2CCCCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1,2,2.697326602,CCC(=O)C1(N2CCCCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
12887,0.5815894828601371,0.7645039728163963,0.0439478216116708,0.2810925700013132,0.5761598666741056,0.0593441834973329,0.0115221002938339,0.0486508741503674,0.3472101048793708,0.43493273995195,0.0668701238854647,1.0,0.604562877699918,0.3570341020665882,0.2096462867034266,0.9490465830988736,0.0226109287573403,0.4095345332211266,0.0398735654891255,0.1601875297292687,0.9952025048615452,0.0400469644983332,0.0569286162984563,0.3496015137897335,0.2452888673003746,0.0310038508439382,0.0349654682008566,0.4852838945580396,0.1058949698708512,COC(=O)C1=C(C)NC(C)=C(C(=O)OC2CCCN(Cc3ccccc3)C2)C1c1cccc([N+](=O)[O-])c1,1,3.761278048,COC(=O)C1=C(C)NC(C)=C(C(=O)OC2CCCN(Cc3ccccc3)C2)C1c1cccc([N+](=O)[O-])c1
1619,0.5737015919568476,0.9363706429776462,0.0151744888061917,0.2617511269561542,0.434823892933696,0.0235816948864559,0.0660273434900737,0.0133465268276579,0.3489990681971719,0.4638144085056607,0.0482058353433089,1.0,0.6052389467210577,0.3571312027343511,0.1829786150828297,0.9493386386364996,0.006048062309157,0.4642347014645218,0.0137677125051633,0.0308318529378149,0.856616499516575,0.0132021622020601,0.0244308204804752,0.0891310126809923,0.0380193254137702,0.0052359735152472,0.204001785010333,0.4879539576359454,0.0679796605773221,CCC(C)(C)c1ccc(Cl)c(OC(=O)NC)c1,1,3.532745888,CCC(C)(C)c1ccc(Cl)c(OC(=O)NC)c1
13263,0.4433888512805939,0.9378649573562604,0.0385439141709059,0.0307405404692171,0.4606923538755233,0.0920344942846944,0.1357304938311141,0.0398631104787915,0.3488292422830082,0.5701544335149629,0.029998971518738,0.8219466480740668,0.6331476607690122,0.359233494005453,0.1699863440525394,0.8698213586450502,0.0259880043592713,0.405907240158042,0.0384942799159497,0.0,0.8570312379052619,0.0,0.0567560830593828,0.0563401561376464,0.017271424783737,0.0,0.165082191561243,0.4878586846792282,0.0,CCOP(=O)(OCC)O/C(=C/C(=O)OC)CC(=O)OC,0,5.191,CCOP(=O)(OCC)OC(=CC(=O)OC)CC(=O)OC
1762,0.4410601059550398,0.937865150540114,0.0200914507413052,0.0212415893071162,0.4633027790165461,0.0448406769379447,0.1429070688425433,0.024346341920933,0.3515657402968993,0.4689937779351537,0.0466971620818418,0.8739561866251406,0.658803794882041,0.3574605674637157,0.1907808788541097,0.8269887697909258,0.0177617848837727,0.266804227268954,0.0332788563423788,0.0516521273234071,0.994884399756425,0.0094099417609976,0.0458184508026658,0.0722094974064672,0.0048356959214902,0.0060459814369954,0.1748349935193041,0.4882139370990307,0.0,CCCOP(=S)(OCCC)Oc1ccc([S+](C)[O-])cc1,1,3.827905347,CCCOP(=S)(OCCC)Oc1ccc([S+](C)[O-])cc1
13292,0.576967357700543,0.9381362909247112,0.0234842336546645,0.2004779602518596,0.5379072204698223,0.0353011962482369,0.2094117616948319,0.013142693834675,0.3253532521484384,0.4090998270180017,0.039816217876037,1.0,0.6644311291294711,0.357231950963537,0.2941527550777434,0.949938393169278,0.0081856160876601,0.4115090827014074,0.0213070885939548,0.024338748829441,0.8565732013029996,0.1927923731728784,0.0477182696646669,0.2160607681019586,0.1180908552464368,0.3297989338343259,0.5909250834185037,0.4879393803287128,0.0363154131885966,CC1(C)[C@@H](C(Br)C(Br)(Br)Br)[C@H]1C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1,1,3.827,CC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1C(Br)C(Br)(Br)Br
8169,0.5761635726043439,0.7514829316149315,0.017826956194699,0.3339766859322566,0.4792133301462299,0.0118621935246749,0.0113312197569975,0.0232939717985347,0.3491764275082418,0.4079809902999698,9.134120781371808e-05,1.0,0.5809255692045243,0.3570716937572369,0.2934795978351457,0.9491985230677124,0.0,0.5284971503418375,0.0161742784791939,0.024338748829441,0.8556572581858481,0.0631790477892089,0.0273124533304585,0.2327114250033264,0.0877174165677959,0.0273941588586648,0.0348051584780942,0.4880206821140592,0.1913373838564171,O=C1N=C2c3ccccc3N=CN2C1=Cc1ccccc1,1,2.924748325,O=C1N=C2c3ccccc3N=CN2C1=Cc1ccccc1
8786,0.5736026208002418,0.9379222558842089,0.004762564579663,0.2564790121822836,0.5298471666103342,0.0,0.0114863208274127,6.257541731269304e-05,0.352419593444841,0.3166601215535111,0.1371866306834911,1.0,0.412951536213103,0.3571044345392062,0.1408513324470198,0.9494159543215174,0.0,0.5881231418592265,0.0043210430847147,0.0497618667987381,0.5919055157964136,0.0176865462444915,0.0068789202582607,0.1738761950311587,0.0222338363809502,0.012091962873991,0.017460100801442,0.5356917161175505,0.0446492761052902,CC(C)(C)CC(C)(C)c1ccc(Nc2ccc(C(C)(C)CC(C)(C)C)cc2)cc1,3,1.720058922,CC(C)(C)CC(C)(C)c1ccc(Nc2ccc(C(C)(C)CC(C)(C)C)cc2)cc1
6779,0.5741484391550984,0.9363848694680564,0.0184524634296007,0.2687135167829977,0.4922504812363749,0.0354438884111308,0.066027478465694,0.0246666554867382,0.3489027407909325,0.3934772504918922,0.0287893285198262,1.0,0.6226645262972679,0.357009892449218,0.251851866550255,0.9487856725794926,0.0055595223406923,0.3962141928678382,0.0167417970223235,0.1014821512705185,0.8558763842460829,0.0413904346504916,0.0314281783189381,0.2122882368768787,0.0903420413050468,0.0137655952637177,0.2040017873776996,0.4879711634421948,0.0578756606763064,CN1C(=O)C(C)(C)Oc2cc(C(=O)c3ccc(Cl)cc3)ccc21,2,1.97416022,CN1C(=O)C(C)(C)Oc2cc(C(=O)c3ccc(Cl)cc3)ccc21
6613,0.576557423924865,0.9366240203057956,0.0785367881391159,0.253701732863591,0.6509030227906332,0.1330009476102445,0.0127950983896539,0.0857687318236655,0.3471133147736254,0.4532475110634236,0.1366076330233378,1.0,0.5920873190531228,0.3557248006867047,0.1981019823001827,0.942621935926994,0.0767108288216462,0.4122059132198333,0.0712559041683877,0.294633414730738,0.8568351200464358,0.1222130409700297,0.0889323191455925,0.4064021433770748,0.7375693642394329,0.0388511409255852,0.0348833695618059,0.4878904953618668,0.0708334005945014,COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C,2,2.351294271,COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C
6272,0.4429402457902247,0.935646533908614,0.0312357726795858,0.2540218690931979,0.5796385643641739,0.0707450846593678,0.0079119900429247,0.0382018140883105,0.3488704733455971,0.3987788229562072,0.24939619600128,1.0,0.468176431419672,0.3604892757602149,0.1157848611275924,0.9658267593210444,0.0053748415262029,0.4109667507527978,0.0283400082613458,0.0842686046560849,0.8571534856478129,0.0,0.0375547895074013,0.1579806545474942,0.0072535438822354,0.0,0.0348766872218941,0.4878635337449282,0.0,CCCCCCCCC(=O)OCC(CC)(COC(=O)CCCCCCCC)COC(=O)CCCCCCCC,2,2.3046873480000003,CCCCCCCCC(=O)OCC(CC)(COC(=O)CCCCCCCC)COC(=O)CCCCCCCC
7585,0.5743449056464092,0.7467860104041839,0.0736950454284526,0.257027888306473,0.6618678697959112,0.1562972581709127,0.0104559010821372,0.1781766050311456,0.3488759741826766,0.402814553261342,0.2467438868070555,1.0,0.5437122218284726,0.3578733002988481,0.1363609489439384,0.9530818204407752,0.1026180462271964,0.4129304307693692,0.0668630232934034,0.197138917449991,0.8568040717265963,0.0497133267338499,0.0957585961558239,0.5381513837496922,0.5176040232501865,0.0228718551472755,0.0348957236831029,0.4878902154876413,0.043308170236255,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,2,3.036003248,CCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(O)C(N(C)C)C2O)C(CCN2CC(C)CC(C)C2)CC(C)C(=O)C=CC(C)=CC1COC1OC(C)C(O)C(OC)C1OC
12010,0.574045073572498,0.9379816959817456,0.0092915536728755,0.2455864671880706,0.4807825136064754,0.0126340903972739,0.0114455675336623,0.0295175322094996,0.3417793253589152,0.3348504470437575,0.0738437686300031,1.0,0.4852127900444271,0.3568929116105195,0.1711543833706607,0.9482896954667304,0.0,0.5439359224907812,0.0084301646881341,0.0787525733483654,0.712327921938734,0.0536236356418195,0.0133940927184066,0.2706742995637359,0.0628104440521866,0.0354681610608245,0.0347354174227665,0.488312098625084,0.067103091718459,C=CCN1CCC23CCCCC2C1Cc1ccc(O)cc13,2,2.47515662,C=CCN1CCC23CCCCC2C1Cc1ccc(O)cc13
9432,0.4433535262788164,0.7738693802773923,0.0467032205704784,0.3074208453715702,0.4782599917995227,0.0844364562550285,0.0128183703441484,0.034523925384829,0.3468508365995746,0.4525664425045095,9.134120781371808e-05,1.0,0.5761204255737293,0.3556100284411065,0.3385840146043334,0.9419989557031446,0.0237001857163678,0.4848443343886384,0.0423735205905066,0.0471268450854866,0.857456475147274,0.0384757039049706,0.0413997950404357,0.1946210040849758,0.270042824766137,0.0118457664395516,0.0348943274682083,0.487821394645879,0.0,O=C(O)c1ccc2c3c(ccc(C(=O)O)c13)C(=O)OC2=O,2,1.911602457,O=C(O)c1ccc2c3c(ccc(C(=O)O)c13)C(=O)OC2=O
1676,0.4422732699293885,0.7562828727218848,0.0227755893822126,0.2984840646888219,0.4857231327873978,0.0371303743192227,0.0112151860392628,0.0164210811358595,0.3473330217318554,0.4338789456753537,0.124001673011956,1.0,0.4731551387893492,0.3570301469033795,0.1399116235776287,0.94891779130444,0.0059250464290919,0.5876353478935548,0.0206641403710421,0.0,0.8556595273249374,0.01366484520812,0.0172502603775153,0.1434220759449821,0.0615483608011545,0.0052359735152472,0.0348401786856742,0.487940845416871,0.0,CCCCCCCCCCCCCc1cccc(O)c1C(=O)O,1,2.82364637,CCCCCCCCCCCCCc1cccc(O)c1C(=O)O
10807,0.9965965575240608,0.936151329385003,0.0113541439854312,0.2758481986440382,0.4164542417222401,0.0434494099844974,0.0660272458459194,0.0101390340728975,0.3530980829281163,0.5010541879005773,0.009205005846731,1.0,0.7859416198997943,0.3573532537695064,0.3522878469190676,0.9506131878864382,0.0176858145172782,0.5745706209234234,0.0103015391246565,0.0,0.9966642535468008,0.0500414288301921,0.0422558513740636,0.0703616016236294,0.071686106072974,0.0141305353580117,0.2040017847836999,0.4131277194018887,0.1709511200158377,Fc1cc(Cl)c2nc(C(F)(F)F)[nH]c2c1,0,5.080952461,Fc1cc(Cl)c2nc(C(F)(F)F)[nH]c2c1
5619,0.9956557878953756,0.7271274468831574,0.0231714800372137,0.2940763189287296,0.3209050782801613,0.0345867395454742,0.0051859817728292,0.0246519195601142,0.3489133599186907,0.4354776781299021,0.0091981840289764,1.0,0.8529071077525663,0.36242628961145,0.2765445835648333,0.9754651547741374,0.0179756949517105,0.5617002899966972,0.02102332932239,0.0,0.9950475171820728,0.0179449798006093,0.0304697531665153,0.0243960032341917,0.0239506741958061,0.0040557676451471,0.0608287522181982,0.4132596650652085,0.273215151173128,O=C1N=CC(F)C(=O)N1,1,2.752476015,O=C1N=CC(F)C(=O)N1
132,0.5740459319942846,0.7286336937925868,0.0012826857222035,0.2906441838739781,0.3868703017146735,0.0,0.0660641910512598,0.0251825831414228,0.3524258177424211,0.30171125634894,9.134120781371808e-05,1.0,0.5828220061871573,0.3574511421673613,0.2109693153302764,0.9510923830767908,0.0,0.4762446313499967,0.001163772202367,0.1335915457694328,0.7128208759626937,0.0051802694592421,0.0186914043156319,0.0591963696329168,,0.0069812980203296,0.2040105707871412,0.5355849328838326,0.1052173078610556,ClCCN(CCCl)c1ccccc1,1,2.960311525,ClCCN(CCCl)c1ccccc1
11623,0.573789870433284,0.7050354273215668,0.0095251291593261,0.286043475804422,0.2987411711330998,0.0,0.005451596826934,0.025509781122662,0.3545207870778196,0.238615351978834,0.0383550131047673,1.0,0.4834678753255075,0.3622931700779936,0.0948573660247206,0.9751284512032412,0.0,0.6439023648289199,0.0086420861694294,0.1101266108561084,0.5708026453738021,0.0146520146520146,0.0130755824958111,0.0365114503477506,0.0048356959214902,0.0090689721554932,0.0174739959979374,0.5356385651311794,0.3076544512811529,CC1CNC(C)CN1,2,1.557948597,CC1CNC(C)CN1
11801,0.4403888044171085,0.9378580842332976,0.00730814149132,0.0157228050342181,0.3533619471592325,0.0223844605761725,0.1437061162082777,0.0186889403429242,0.3516160989151147,0.375836371479652,0.0205244918101572,0.9038875555869272,0.7694155736888443,0.3637467137514499,0.2012391511403597,0.8235013005868147,0.0056513233957859,0.5304387882341988,0.0307681255724573,0.0,0.8535561122177862,0.0,0.0380487786263362,,,0.0,0.2040017907283748,0.4882731400087313,0.0,CCOP(=S)(OCC)SCCl,0,4.525433553,CCOP(=S)(OCC)SCCl
3680,0.440141676265831,0.7394905749642249,0.0086145806528236,0.2838970793327421,0.3757011568327612,0.023439002723562,0.0109602179893669,0.019590580006277,0.3548298107769896,0.350184981339511,0.0193148488112453,1.0,0.5163339811206057,0.357216977954867,0.1900615128184775,0.949862253589398,0.0,0.3833317826875628,0.0078159515813293,0.0,0.8536972053465445,0.021916218546247,0.0129462482998432,0.0947099841047797,0.0190096627068851,0.0112819549522427,0.034763317599852,0.4881905253453922,0.0,Cc1ccccc1OCC1CO1,2,1.647182008,Cc1ccccc1OCC1CO1
7671,0.5742338355532224,0.9363642054865776,0.068758288960589,0.2508565442420991,0.6228397125816709,0.1445777568091317,0.009920352435188,0.1400177742756542,0.3417219913766736,0.4023306585723494,0.226310736204712,1.0,0.5492320867362864,0.3583305574131112,0.1419856031142445,0.9553352043419372,0.1026180462271964,0.4120454923558518,0.0623839370700956,0.1153722418215361,0.856718181923899,0.0358269708027315,0.0819833717917192,0.3383896314201807,0.3527580820869547,0.0117461874010321,0.0348879231033516,0.487891497297185,0.0258675106335851,CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@@H]3CC(C)(C)[C@H](O)[C@@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1O,3,2.0004215430000003,COC1C(O)CC(=O)OC(C)CC=CC=CC(O)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(C)C(O)C(C)O2)C(N(C)C)C1O
5968,0.5747196305438547,0.7621084202836448,0.005103030542964,0.2865477422247289,0.3579782619818704,0.0,0.0662176562498233,0.0051008047451051,0.3542251174618501,0.3841154112065171,9.134120781371808e-05,1.0,0.5255214080838099,0.3586771160729287,0.5874266716694689,0.9563552646105066,0.0,0.5723958064360257,0.0046299455828738,0.0,0.7167422969122818,0.0199388664451215,0.0354856418389476,,0.088255949006193,0.0030418257338603,0.2040369767606419,0.5354241766406468,0.1115500668577202,Clc1nc(Cl)c(Cl)c(Cl)c1Cl,1,2.76174989,Clc1nc(Cl)c(Cl)c(Cl)c1Cl
11163,0.5815852592230153,0.750270694261755,0.0369088857657514,0.3301617643476492,0.4134284902605808,0.035762488610877,0.011128136658049,0.0182609462951624,0.3253569870740486,0.4678885554886005,9.134120781371808e-05,1.0,0.7088433795875766,0.3570475777238291,0.290107888381164,0.94914189057295,0.0164570717241758,0.4102408340931842,0.0334871859341606,0.0265388823119662,0.9952012997904772,0.0111366982474116,0.0358220246627399,0.1047942640205389,0.0456588129002588,0.0052359735152472,0.034961551512575,0.4852861732691701,0.1566450370501932,COC(=O)c1ccc(C#N)cc1[N+](=O)[O-],2,1.874707495,COC(=O)c1ccc(C#N)cc1[N+](=O)[O-]
8462,0.4423901108052528,0.9390484429830288,0.0208238484530572,0.028254795323044,0.5002710605301253,0.0460683388220659,0.1358410593554879,0.0190046376404947,0.3491085205570681,0.412016668461346,0.038731355634728,0.856855687229128,0.5731289067627455,0.3566934425910179,0.2162615727879636,0.8667153619236087,0.0073141920440845,0.4102444401381132,0.0224169824536197,0.0512956083782263,0.8565630316641658,0.032966142908597,0.0331010951736698,0.2346380277748071,0.0596824975372054,0.0195428838084158,0.1650797505403346,0.4879166661352825,0.0,CCCCOC(=O)CCP1(=O)Oc2ccccc2-c2ccccc21,2,1.992928259,CCCCOC(=O)CCP1(=O)Oc2ccccc2-c2ccccc21
11512,0.5740461911339978,0.7293444247976306,0.0173004216235475,0.3181550958405029,0.4002274828068927,0.0252681807945478,0.0109616703704645,0.0369763886866273,0.3524258177424201,0.3038826160153472,0.0103079165089854,1.0,0.5535942112678396,0.3572083966374945,0.1532897580197094,0.9498990394635994,0.0,0.4788596445846757,0.0156965571739013,0.0821443723099485,0.7128642842767642,0.0115556796277628,0.0186952708293841,0.090748093934562,0.0072535438822354,0.0060459814369954,0.0347445376888532,0.488260854919894,0.097742126272793,Cc1cccc(N(CCO)CCO)c1,2,1.799256039,Cc1cccc(N(CCO)CCO)c1
2004,0.5759652639642738,0.7539659628462603,0.0258674953977711,0.2927500919501224,0.4371535550646975,0.0246027976509545,0.0123788780022277,0.0173960586505653,0.3490217968093352,0.3638062880100764,0.0193148488112453,1.0,0.605534278473642,0.3559627557261375,0.2144625277479775,0.9437467819857984,0.0060587090966886,0.3910114565508943,0.0234694060810689,0.0235634225427433,0.8537202917267428,0.0220989586662641,0.0242192641397502,0.1537273681544685,0.0654095241471157,0.0112819549522427,0.0347679170364176,0.4877001924177107,0.131161782566699,CC(Oc1cccc2ccccc12)C(=N)NO,1,3.328807947,CC(Oc1cccc2ccccc12)C(=N)NO
10770,0.5818326403849372,0.7549781606166035,0.0421663136641659,0.3249957989949122,0.4008865891197294,0.036995677846116,0.0109792990487166,0.0151784905439973,0.346850886371538,0.4981918460603314,0.0103079165089854,1.0,0.7339218605395538,0.3571727142307306,0.2622806373521708,0.9497114101752634,0.0267709332027186,0.5245958828877468,0.0382572152080601,0.0508776311414073,0.9953571442087766,0.0154075728370171,0.041909965233153,0.0659836393778577,0.0512502846513989,0.0045344860777466,0.0349789358934956,0.4852275401721313,0.1798260321082035,Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,0,4.342716498,Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
8551,0.595979473344354,0.7616634489019126,0.0303252241730833,0.3162162890784191,0.4159378359629003,0.0244962839219488,0.009287654574152,0.0255945110425823,0.3472816352971414,0.4547365129462172,0.0192231771562905,1.0,0.7058237977752084,0.3586567926958864,0.2378284734899594,0.9572340828806783,0.0059250464290919,0.502882768917364,0.0275138736732457,0.0271096853185327,0.8558649558557312,0.0447830342499806,0.0388495978674344,0.0799368231359056,0.0127256945859371,0.0164558719085412,0.0348431979306341,0.4879114300470755,0.2714358354177734,O=C(O)CCn1nc2ccccn2c1=O,3,1.441305431,O=C(O)CCn1nc2ccccn2c1=O
7433,0.5958569516413801,0.936181878219625,0.0279934282151269,0.268225343027636,0.4139687736412807,0.0118621935246749,0.0087859091931434,0.0230453869253833,0.3253575304127951,0.4031003762276479,0.0389142321660431,1.0,0.6229441055034608,0.3590970523786168,0.1833527291438015,0.9594086912831082,0.0,0.4841519979947388,0.0253982507498069,0.0308318529378149,0.8556471676921544,0.0358945400772346,0.0316857861719504,0.0456037057445697,0.0345428495674741,0.009424752327445,0.0348051427159104,0.4880207099586401,0.3249541718894476,CNC(=O)c1cnn(C(C)(C)C)c1C#N,1,2.721105785,CNC(=O)c1cnn(C(C)(C)C)c1C#N
8243,0.6024107641823122,0.9424286485302482,0.0456818226805756,0.0311464340616315,0.5745894028104447,0.0529525340779675,0.1359543947932383,0.0555302653252413,0.3463142940469959,0.4456508069452075,0.044629269759099,1.0,0.6734754374034828,0.3574243785915225,0.2026364960937944,0.8463043777088847,0.0198979487868088,0.4724879911972487,0.0474668199206192,0.1968858428095109,0.8553394554116559,0.0258617968162308,0.0791285302641901,0.2090230663733831,0.0391354703986418,0.0182632529725724,0.1745593310720346,0.4878883722526704,0.2102519253307243,CCN(CC)c1ccc(N=Nc2ccc(S(=O)(=O)N(C)C)cc2)c(S(=O)(=O)NCC[n+]2ccccc2)c1,3,2.027268838,CCN(CC)c1ccc(N=Nc2ccc(S(=O)(=O)N(C)C)cc2)c(S(=O)(=O)NCC[n+]2ccccc2)c1
6212,0.5732574281880185,0.9356631634655228,0.0207129990696569,0.2625016316752558,0.3732486192499462,0.0235816948864559,0.0116524218079797,0.0118841591262726,0.3254015976308284,0.4643424617671115,0.055728576460387,1.0,0.5839218488785554,0.3564581189852997,0.1673346376696563,0.9461742816402188,0.0116075846498494,0.4451322897812889,0.0187927659345198,0.0,0.8566123383535009,0.0109890109890109,0.0178082062197575,0.0215423486219559,,0.0192381951286237,0.0348394408579975,0.4879539097484665,0.0884501331374901,C#CC1(OC(N)=O)CCCCC1,1,2.703429058,C#CC1(OC(N)=O)CCCCC1
11308,0.4404135063536052,0.9356462129317756,0.0109622122369801,0.0270361606835067,0.3975975109773073,0.0328512176329117,0.6409655431769772,0.0289992416275061,0.3524231570456207,0.5150857196490055,0.0600928057321663,1.0,0.5271789645185847,0.3613148508645576,0.1204629022353485,0.4909026984263566,0.00873915549145,0.4864481117546968,0.0099459420628221,0.1131519618702685,0.8539496937901274,0.0,0.0271573725201967,0.0182557251738753,,0.0,0.1399243081454154,0.4882797866118583,0.0,CCO[Si](CC(C)C)(OCC)OCC,2,1.689873019,CCO[Si](CC(C)C)(OCC)OCC
2822,0.4414904208771137,0.7086698090477949,0.0140659949721886,0.2900581707671699,0.3152335783079018,0.0353011962482369,0.0060212669555116,0.0266416410887282,0.347312891554144,0.3359743261192158,0.0290638767060961,1.0,0.5372881108321136,0.3617640504176684,0.1227423945211071,0.9716372235077576,0.0,0.5052201597098123,0.0127619834413893,0.0622072743309023,0.8556690300983794,0.0,0.0179472481050462,0.0258174941318504,0.0072535438822354,0.0,0.0348126601311267,0.4879948562407296,0.0,COC(CC(C)=O)OC,3,1.328705054,COC(CC(C)=O)OC
1068,0.4394281006433058,0.9372713208547214,0.008008867950672,0.2565235683469318,0.4123475480989921,0.0126340903972739,0.0111323028544344,0.0052246875684245,0.3529369209285528,0.3319705414277635,0.0686389859456524,1.0,0.4353841900332044,0.3571289090975051,0.1384816469775592,0.9494365923734984,0.0,0.6071027652388626,0.0072663924857671,0.0,0.7121837772581086,0.0109890109890109,0.0058373075753298,0.0777091382754388,0.0048356959214902,0.0060459814369954,0.0347353995119588,0.4883121927102564,0.0,CC(C)(C)CC(C)(C)c1ccc(O)cc1,2,1.708178908,CC(C)(C)CC(C)(C)c1ccc(O)cc1
3301,0.4416567087329961,0.7430187375685,0.0750331558423563,0.2579764027963592,0.4903254546791284,0.1362312272635344,0.0067344254995045,0.1167973232154714,0.3524456460721331,0.3900772710639618,0.0907097606029523,1.0,0.588443396430838,0.361350308267406,0.1531642193824905,0.969739236867102,0.074072244301235,0.5214036694453706,0.0680770819489592,0.0,0.854188033659788,0.0352057658721604,0.0669921281022121,0.0693244262496771,0.2197221720419322,0.0114004119280733,0.0348463400981533,0.4881087901554998,0.0,OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O,3,1.5343596659999998,OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O
7095,0.5763661986529753,0.9399067560358674,0.0264177834082226,0.0306668807164755,0.3689454551446544,0.0337098188597489,0.1359826603426875,0.0317491287010237,0.3456713755809149,0.3755647422334919,0.0307410671113289,1.0,0.6548435162337026,0.3600246073225671,0.1408658168049786,0.8448150818980621,0.0151391572641911,0.5120166793141645,0.0269786821357374,0.0510567384769744,0.8550170232167943,0.0,0.0299957196400066,0.0129087470659252,,0.0,0.1745503838827445,0.4876864923729131,0.0970439742367446,CC(C)(C)C(CS(C)(=O)=O)=NO,2,2.420463893,CC(C)(C)C(CS(C)(=O)=O)=NO
5620,0.9969814549655572,0.936660236762564,0.0193115461509531,0.2601202154138821,0.5644240918964221,0.0651741149767461,0.0117025703720987,0.025092849587162,0.3524263297306426,0.4681504659070469,0.0387518210879918,1.0,0.6435092420172988,0.3568965706045587,0.2284518074477258,0.9483441403084552,0.0233054134491944,0.5730341454372927,0.0175212370467484,0.0572634389105794,0.9970798613350984,0.0348618080999103,0.0607585436454542,0.2603417587841837,0.0391595095190717,0.0188936919906109,0.0609034167307388,0.4130334295721257,0.1455697315033105,CC1(C)CNC(=NN=C(C=Cc2ccc(C(F)(F)F)cc2)C=Cc2ccc(C(F)(F)F)cc2)NC1,2,2.640688761,CC1(C)CNC(=NN=C(C=Cc2ccc(C(F)(F)F)cc2)C=Cc2ccc(C(F)(F)F)cc2)NC1
1324,0.4410177642215145,0.9378653543196748,0.0109622122369801,0.0212421733540617,0.4448483406634463,0.0335766908642588,0.2091795743363735,0.0134201716986649,0.3516094547316056,0.4690547968586084,0.0205244918101572,0.8706378001189887,0.8340898892897197,0.3574567096704007,0.2839497777601393,0.8269888312997068,0.006668792743928,0.4502708142824025,0.0249959591242973,0.097758071025744,0.8541193167162962,0.0181055276248427,0.0505173833482255,0.0748534228538246,0.0479013483916122,0.0045344860777466,0.5908965432019567,0.4882696890866582,0.0,CCOP(=S)(OCC)Oc1cc(Cl)c(Br)cc1Cl,1,3.684398132,CCOP(=S)(OCC)Oc1cc(Cl)c(Br)cc1Cl
6947,0.5732471712245062,0.7593991341553695,0.0103010748431283,0.31924394680677,0.3764398454244546,0.0,0.0124698576788893,6.257541731269304e-05,0.3543536878802131,0.3352219309433552,0.0103079165089854,1.0,0.4732854174106908,0.3558822229699489,0.2184237793199598,0.943403081860868,0.0,0.5660946707414334,0.0093460965140712,0.0484443559421124,0.6058495822095393,0.0260849774746635,0.0058886585757581,0.1363538703092364,0.0575264994862477,0.0105804675147421,0.0174252703773221,0.5357765356422068,0.092369219420361,Cc1ccc2ccccc2c1N,2,2.4041050530000003,Cc1ccc2ccccc2c1N
777,0.4403869736723913,0.511701686997529,0.0189710801876521,0.3213153173354097,0.364918723312859,0.047792594482617,0.0039908672696252,0.0519762745531573,0.3524254231335832,0.2960246096754467,0.0103079165089854,1.0,0.521500284525078,0.3637410145522613,0.1050826256052068,0.9816240811545488,0.0,0.4938804926809695,0.0172123345485892,0.0289035036829259,0.8535648332268614,0.0,0.0251909474458444,,,0.0,0.034778836888532,0.4881885549280181,0.0,CCOCCOCCOCCO,3,1.270972562,CCOCCOCCOCCO
7179,0.5750431963500342,0.7524552908592421,0.0260139749401215,0.3279365589688928,0.4465759018617993,0.0252681807945478,0.0112380313284727,0.0213869715871908,0.3544912146070846,0.3971936238744866,0.0205244918101572,1.0,0.6015004005722455,0.3569939137162585,0.2255298411580285,0.948859351249497,0.0,0.5632750949948606,0.0236023059930676,0.0271096853185327,0.7188571522909504,0.0277486717965912,0.0251158540905486,0.1371713968938897,0.0929893578341662,0.0099191705986397,0.0347447998128469,0.4882602365796419,0.1394264218017162,Cc1cccc(C)c1/N=C(\O)c1cccnc1O,3,1.60616273,Cc1cccc(C)c1N=C(O)c1cccnc1O
5021,0.4395900842717879,0.9408291160382884,0.016017735901344,0.237887335102357,0.4833671698467831,0.0252681807945478,0.0096234591245628,0.0217108366686324,0.3418024106781093,0.2766644271749924,0.1340252490930766,1.0,0.4381044047802315,0.3588287852518104,0.1178610781917557,0.957766609448576,0.0111190446813847,0.6524310847110064,0.0145327849715342,0.0,0.7123418701320042,0.0372219060861496,0.0114610403690945,0.0834289562656942,0.0072535438822354,0.0201761492917267,0.0347446598125829,0.4882607867989307,0.0,C=C[C@](C)(O)CC[C@@H]1[C@@]2(C)CCCC(C)(C)C2CC[C@@]1(C)O,2,1.7902936109999998,C=CC(C)(O)CCC1C(C)(O)CCC2C(C)(C)CCCC21C
11005,0.4406874430620842,0.725065312842003,0.00730814149132,0.2738984870288754,0.3384198367538675,0.023439002723562,0.0085454178901397,0.0197786656221725,0.3530653278484504,0.3134175142998052,0.0298059722986869,1.0,0.499055807033069,0.3594059968076605,0.1308306214778949,0.9605734740527662,0.0,0.5145047006824717,0.0066306280418814,0.0258894014028364,0.8539793477893913,0.0063445084526332,0.0133405452486045,0.0354520174338669,0.0145070877644708,0.0,0.0347834826318246,0.4882011357251956,0.0,CC(C)C1OCC=CCO1,2,2.118666227,CC(C)C1OCC=CCO1
126,0.576967357700543,0.9381362909247098,0.0234842336546645,0.2004779602518602,0.5379072204698222,0.0353011962482369,0.2094117616948311,0.013142693834675,0.3253532521484366,0.4090998270180031,0.039816217876037,1.0,0.6644311291294711,0.3572319509635373,0.2941527550777434,0.9499383931692824,0.0081856160876601,0.4115090827014094,0.0213070885939548,0.024338748829441,0.856573201303001,0.1927923731728784,0.0477182696646669,0.2160607681019586,0.1180908552464368,0.3297989338343259,0.5909250834185035,0.4879393803287113,0.0363154131885966,CC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1C(Br)C(Br)(Br)Br,2,2.7583727989999995,CC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1C(Br)C(Br)(Br)Br
1738,0.5769655323790233,0.7042778321732762,0.0174271066331479,0.2893012082534803,0.2677615743295912,0.0126340903972739,0.0084468174993649,0.0113950958760366,0.3252535760464322,0.3181910115444301,0.0185727532186544,1.0,0.613523275471339,0.3594944121863581,0.1765174531992336,0.9610242441876694,0.0060587090966886,0.5019779056119119,0.0158114976383326,0.0,0.7230277110854545,0.0,0.0113061349613485,0.0307370380080616,,0.0,0.0347353284900382,0.4883122621814653,0.1513938060383912,C=CC(O)CC#N,1,2.686265263,C=CC(O)CC#N
791,0.4436955882862441,0.9409691458514708,0.0423484233654664,0.0315962611280355,0.4925642695054696,0.0792538984171732,0.1359164783407855,0.0439075501308378,0.3456408719512284,0.472871100170401,0.1135415485079062,1.0,0.576627405776878,0.3613930899249377,0.1410791567819903,0.8462434903585959,0.03347742769764,0.4100303510961659,0.0414324455379752,0.0,0.8569374414718836,0.0,0.0488231618883811,0.0943505516571206,0.0239506741958061,0.0,0.1745516939064512,0.4878399318149691,0.0,CCCCCCOC(=O)CC(C(=O)OCCCCCC)S(=O)(=O)O,2,2.32100749,CCCCCCOC(=O)CC(C(=O)OCCCCCC)S(=O)(=O)O
1584,0.4427576598126943,0.9400694227642148,0.0135157069617371,0.0303412553222219,0.3013474768376333,0.0208265225705754,0.2091794197258991,0.0250826658147919,0.3468989087959508,0.3649750097288736,0.0166887353134423,1.0,0.752136358741792,0.3620756482671191,0.2307754715982752,0.845152185216335,0.0097643157379881,0.511967038465285,0.0152727142113108,0.021117713963766,0.8550160857392689,0.026917469700914,0.0243582382569566,0.0307370380080616,,0.1512953549454918,0.590896541666679,0.487991161847131,0.0,O=S1(=O)CCC(Br)C1,1,2.966565175,O=S1(=O)CCC(Br)C1
4789,0.5959620938955965,0.9368260646817672,0.0283220174587778,0.2666026896646988,0.5100805526681199,0.0460870040075247,0.0660693955775734,0.0417029430214304,0.3526349832446007,0.4058912257110644,0.0272950146459084,1.0,0.7357100505659488,0.356760647503282,0.2610058685213113,0.9474519994271952,0.0057442031551818,0.3790762575637583,0.0256963775794256,0.076639860382016,0.8558306717694817,0.0780986549907057,0.0593184077733063,0.1728781601120041,0.0794975898013985,0.0334125268629522,0.2040105825554254,0.4879857115434137,0.155141143917452,COCC1COC(Cn2cncn2)(c2cc3cc(Cl)cc(Cl)c3o2)O1,2,2.584578837,COCC1COC(Cn2cncn2)(c2cc3cc(Cl)cc(Cl)c3o2)O1
11583,0.5747141271606655,0.7294938776174951,0.0118608840238326,0.3539359062982196,0.3203385613453064,0.0118621935246749,0.0094781923352653,0.0109470005455328,0.3473831282947254,0.3462393261872676,0.0103079165089854,1.0,0.6015004005722455,0.3585149674739067,0.2255298411580283,0.9564571869391816,0.0,0.5253327191383561,0.0107613009823817,0.0573993536864196,0.8556417589180356,0.0051802694592421,0.0122985399383987,0.0443516580794137,0.0145070877644708,0.0054076901935295,0.0348050501741701,0.4880211482512147,0.1388200221839287,CC(=O)c1ccccn1,2,1.7253491369999998,CC(=O)c1ccccn1
2147,0.5740783858293577,0.937959445598962,0.0219956847918604,0.2564920265750131,0.5134437133838564,0.0235816948864559,0.0113050255317376,0.0375768894484511,0.3491502184330032,0.4027533778987285,0.0467216441581272,1.0,0.5343740276179356,0.3571597083902997,0.1810320263512977,0.9496154853284168,0.0053748415262029,0.4107187777571391,0.0199565381368868,0.0535126528546587,0.8565254433214758,0.0288047740115614,0.0255988138274259,0.2005952622386975,0.015667760843541,0.0251945823927666,0.0348393515527578,0.4879540097326592,0.096200169548596,CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(N)cc2)CC1,1,3.304093967,CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(N)cc2)CC1
8717,0.4427447252483443,0.7082537234415488,0.0317860606900374,0.3211446603767158,0.4658341989706075,0.082321893858255,0.0083427616192448,0.0655615233753679,0.3415545392961234,0.4162456305703839,9.134120781371808e-05,1.0,0.5642917214477416,0.3596637003544784,0.1597047015543869,0.9617328371482128,0.0118500928581839,0.4162440523824149,0.0288392809037193,0.053162224019951,0.8569236635441341,0.0,0.0444215034806281,0.0468799422267978,0.001036220554605,0.0,0.0348690577957871,0.4878635256287706,0.0,C=CC(=O)OCCOCCOCCOCCOC(=O)C=C,2,2.618936778,C=CC(=O)OCCOCCOCCOCCOC(=O)C=C
12078,0.5742300546881969,0.9388805363240814,0.0197034778994041,0.2651748903551552,0.483023070868681,0.0362157852837298,0.0114536003978604,0.043755781265691,0.3491128985284935,0.4408268261977875,0.0083561779174827,1.0,0.5553176505788997,0.3569764741217074,0.196610745223412,0.9486996810267097,0.0114845687697843,0.4156491179851088,0.0178768341085828,0.0286317194552897,0.8565256127398007,0.0089724899003046,0.0250299878829512,0.1569841960480798,0.0217606316467063,0.0139625960406593,0.0348412769400239,0.4879404461444615,0.0564420879544384,CN(C)CCOC(=O)C(O)(c1ccccc1)c1ccccc1,2,2.4612679280000003,CN(C)CCOC(=O)C(O)(c1ccccc1)c1ccccc1
8840,0.5746740433350797,0.935194945218721,0.0,0.2599446969579619,0.3160124339756102,0.011091493833384,0.0083121541257027,0.0320751692839764,0.3415600831135746,0.3693600414221252,9.134120781371808e-05,1.0,0.4379473440926377,0.3596790966850179,0.1042850623065322,0.9619987900013371,0.0,0.5257979796355157,0.0,0.0,0.5709140215930358,0.0,0.0071613689498593,,,0.0,0.0175631082166753,0.5354332637833367,0.1497771920649579,C=CC[N+](C)(C)CC=C,2,1.547498162,C=CC[N+](C)(C)CC=C
7395,0.5877811904255765,0.94007125354707,0.0230408361210633,0.0303412445112857,0.4140774860425242,0.0208265225705754,0.1359637188834455,0.0263105542702131,0.3469190146562276,0.3673329206838948,0.0184810815636996,1.0,0.676693447073384,0.3574519125725055,0.1963262409988749,0.8451520335312576,0.0097643157379881,0.5121689817060313,0.0239148003807402,0.0513125193721335,0.8550171247421171,0.0324922602083567,0.0322976045608338,0.0791652421590978,0.0048356959214902,0.0786169230317434,0.1745494745595715,0.4879908723851838,0.1698267424654368,O=S1(=O)CCC(NNc2ccccc2)C1,2,1.978657291,O=S1(=O)CCC(NNc2ccccc2)C1
6925,0.4417978076939226,0.9382045371353596,0.0208238484530572,0.023079891889927,0.4493060138354497,0.04497328787122,0.1392553674211474,0.0361586065808862,0.3513699479389324,0.3758999488458447,0.0409576424125007,0.7699749613734578,0.6825439399321757,0.3637467117666274,0.1672476405473301,0.8412548254335205,0.0130439498106922,0.5207970067334875,0.0532030674736444,0.0984039976233991,0.8544552991680358,0.0,0.0590198450634023,,,0.0,0.1745917999587847,0.4880537346317817,0.0,CCOP(=O)(CC)SCSCSP(=O)(CC)OCC,0,5.333562249,CCOP(=O)(CC)SCSCSP(=O)(CC)OCC
5668,0.5744522812039168,0.7522997190345153,0.0106059106474791,0.1188464433596286,0.5220906808807392,0.0118621935246749,0.1356458352705456,0.0626356263419521,0.3473549131701743,0.3457868368558894,0.0342298179266122,1.0,0.5738408614694877,0.3572078156780943,0.1983506664256132,0.8492501604683135,0.0,0.4940140081986717,0.0187101524757098,0.2103304481423243,0.8556429325345175,0.047151824466177,0.0346599789838345,0.2647359917407612,0.0841173820100242,0.0296156424732595,0.1745017025457251,0.4880209307924738,0.1532764929138141,CC(=O)c1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2,2,2.76863241,CC(=O)c1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2
5524,0.5744516392386296,0.7521676066062201,0.0038480571666105,0.1188464946769214,0.508502906499932,0.0,0.1356458301808523,0.0567894305415244,0.3545089492338541,0.3377053111968062,0.0240132426254404,1.0,0.587611593088334,0.3574195450425605,0.2115668396098816,0.8492503544626465,0.0,0.4943301929096448,0.0125787970762019,0.2079644999867048,0.7138493455921663,0.0496799714268854,0.0348372300033402,0.2364569003351999,0.0628104440521866,0.0296156424732595,0.204001790226736,0.5355191992257862,0.165413791247166,CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,2,2.317544517,CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
11279,0.1353388234420847,0.7268661227700909,0.0,0.2774541852292753,0.339655642293069,0.0,0.0100162008124724,6.257541731269304e-05,0.3473607138504592,0.2471009294114505,0.0489479309358998,1.0,0.374577300826533,0.358191313549892,0.1312192054314444,0.954667669279776,0.0,0.6056716574726081,0.0,0.0,0.5751070175105732,0.0115556796277628,0.0,0.0912074114891395,0.0190096627068851,0.0128254634190825,0.0024772772164293,0.7873261313842286,0.0,C=C(C)C1CC=C(C)CC1,2,1.462200402,C=C(C)C1CC=C(C)CC1
369,0.5761391064773516,0.9378595095962898,0.0330806231318909,0.0244094740484248,0.4570454593318659,0.0446073741458779,0.1391438243671499,0.024091993403905,0.3490394366377546,0.5045780556123635,0.0087630526522408,0.8505138680610476,0.8804572469393125,0.3586130806531526,0.2749435847398943,0.8419720798437785,0.012460612144548,0.4287350506653407,0.0426249528564501,0.1158558419614012,0.8581042062141033,0.0484042062587787,0.0648949550421391,0.072781755316891,0.0406773778846502,0.0146853455123123,0.204001790066634,0.4877437563196041,0.1408812901569448,COP(=O)(OC)SCn1c(=O)oc2cc(Cl)cnc21,2,2.439576205,COP(=O)(OC)SCn1c(=O)oc2cc(Cl)cnc21
3717,0.5750584683301556,0.7078149512023252,0.0195292860112037,0.3015673369860755,0.3495909769276073,0.0247454898138484,0.0068202980453629,0.0112979892194143,0.3490252688667878,0.3501622559613797,0.0671547947604707,1.0,0.5444294879521011,0.361162777901226,0.1087904581429365,0.9691759238682828,0.0,0.5592739025145113,0.0177187909699897,0.0280895348853616,0.855641725098374,0.0,0.0174918367493518,0.0258710025613917,,0.0,0.0348082841577888,0.4876901563341288,0.1046977967666348,CCCCCCCC(=O)NO,3,1.20197874,CCCCCCCC(=O)NO
5433,0.5732474837488686,0.7458793594612807,0.0330766642253409,0.3341865303681148,0.3574748821040364,0.0371303743192227,0.0109282111340207,0.0164210811358595,0.347341448195779,0.4343828302860378,9.134120781371808e-05,1.0,0.6711374319941064,0.3572264503071589,0.2327576593380426,0.949914502749158,0.0059250464290919,0.5886790895753187,0.0300102368851133,0.0514198157113353,0.8556589263943675,0.0154168328399009,0.0229946501633534,0.0881771096099518,0.0456588129002588,0.0052359735152472,0.0348401187108306,0.4879409119395004,0.0997168125177038,Nc1ccc(C(=O)O)c(O)c1,3,1.281990148,Nc1ccc(C(=O)O)c(O)c1
8927,0.4416846474401965,0.7277594399110312,0.0135157069617371,0.3586763632858149,0.2406707098182033,0.0237243870493498,0.0062400875641515,0.011754967018168,0.3463792544348395,0.3703478498426544,0.0205244918101572,1.0,0.5686047385017109,0.3615256828826224,0.166891816810858,0.9701759368481168,0.0,0.524301179597767,0.0122627107990158,0.0605793367357737,0.8559635463563544,0.0,0.0110489343368118,,0.0145070877644708,0.0,0.0348170546096129,0.4879647924673895,0.0,CC(=O)C(C)=O,2,1.512527031,CC(=O)C(C)=O
12717,0.5815761969759115,0.9378652115221175,0.0280409350937271,0.021242328699319,0.4542244088811217,0.0457574845886798,0.1429066608467957,0.0183970731864513,0.3472830938082239,0.4706152176841626,0.0205244918101572,0.8655797966818547,0.8166941626190368,0.3574363685232315,0.2432143052027939,0.8269888328342877,0.0115556003608853,0.4487208788723597,0.0404913704854438,0.0516521273234071,0.9952014123406384,0.01366484520812,0.0569429019167302,0.0755413421975971,0.0239506741958061,0.0052359735152472,0.204001790119599,0.4852853531255277,0.0663293562825789,CCOP(=S)(OCC)Oc1ccc(Cl)c([N+](=O)[O-])c1,1,3.512831093,CCOP(=S)(OCC)Oc1ccc(Cl)c([N+](=O)[O-])c1
3055,0.4428144453650999,0.937864903507875,0.0177200657178487,0.0307405726533265,0.4346367308909953,0.0448711045117825,0.1357305100575515,0.0134201716986649,0.351617843328345,0.5704122290991367,0.0205244918101572,0.8348405247607618,0.7258713743970289,0.3574576756925044,0.2355278328967905,0.8698216401946012,0.007764696462892,0.4711726070196623,0.0196009410750525,0.0219728006738215,0.855110838397223,0.0161929921688284,0.0446913481325492,0.0774002202400572,0.0239506741958061,0.0052359735152472,0.2040105795877662,0.4881070257875085,0.0,CCOP(=O)(OCC)Oc1ccc(Cl)cc1Cl,1,3.4758018930000003,CCOP(=O)(OCC)Oc1ccc(Cl)cc1Cl
7586,0.4422525153262493,0.7070288103024351,0.0147667214315406,0.381274348180877,0.2911396765264202,0.0244962839219488,0.0096857572098635,0.0112589689847476,0.3473348760276572,0.4164291349367701,0.0103079165089854,1.0,0.5477532620785761,0.3583745858566565,0.1784766648146679,0.9555255494729804,0.0059250464290919,0.5868230100474761,0.013397747885275,0.0265811120099755,0.8556552395264735,0.0,0.0112087621104882,0.0233287394257254,,0.0,0.034838532858668,0.4879530713862388,0.0,C/C=C/C=C/C(=O)O,3,1.1828362609999998,CC=CC=CC(=O)O
11873,0.5742651095464664,0.7396068341176145,0.0162829826401947,0.2928123878084403,0.3864366309841879,0.0118621935246749,0.0660854183003504,0.0132837250298512,0.3490208285643581,0.3918444319655597,9.134120781371808e-05,1.0,0.7466815726404314,0.3574460759515885,0.2705704912332422,0.950766675715246,0.0,0.5810298295376392,0.0147734415689373,0.055712786337184,0.855646322004354,0.0161929921688284,0.0301810503355054,0.0832281087273516,0.0349164124699611,0.0052359735152472,0.2040106007428244,0.4880205079672632,0.1847555609748278,CNC(=O)Nc1ccc(Cl)c(Cl)c1,2,2.641614886,CNC(=O)Nc1ccc(Cl)c(Cl)c1
9020,0.9965228478562792,0.9410137655375966,0.0237217680476652,0.0308466089443913,0.3877009721260164,0.0534135800589484,0.1361116831114943,0.0252042262737112,0.3457105263020678,0.5006693952935027,0.0156085445374745,1.0,0.9861463292582626,0.3638395001393627,0.3292862404754346,0.8426378557148572,0.0251727955084843,0.5290752671104784,0.034676101363122,0.0273674705566632,0.9966167440895696,0.0336717514850736,0.0550767073527287,,0.0072535438822354,0.0229884561616279,0.1745559614812949,0.4131885322134679,0.1928138742938729,CS(=O)(=O)c1nnc(C(F)(F)F)s1,1,2.871722584,CS(=O)(=O)c1nnc(C(F)(F)F)s1
6569,0.5731504502203506,0.9376355424545084,0.0207129990696569,0.0243939364876665,0.2707471917108931,0.02248664393561,0.1391589025763758,0.0135736268739711,0.3502677456307361,0.4151842234570485,9.134120781371808e-05,0.8747794169548951,0.7950400230597419,0.3673472902999436,0.1610510225679288,0.8417174940399103,0.0066715834648809,0.538363939773022,0.031403890016343,0.0311036371654511,0.8541508119484137,0.0,0.0301851448024823,,,0.0,0.1745780106694239,0.488144742417622,0.1498137213460184,COP(N)(=O)SC,0,3.988257494,COP(N)(=O)SC
7117,0.4426053055619896,0.7082247930447118,0.0208238484530572,0.3004704267319254,0.4069425546149842,0.0471633897729119,0.0069015062391909,0.0254887345313112,0.3488704354775325,0.3956334964335797,0.0664126991678798,1.0,0.5355493326061087,0.3611209465040266,0.1472220739019692,0.9689312299526426,0.0,0.4122962226834961,0.0188933388408972,0.0561790697707233,0.8568328837081501,0.0,0.0248978570471853,0.0751195033323145,0.0029014175528941,0.0,0.0348578802466939,0.4878631539992626,0.0,O=C1CCCCCCCC(=O)OCCO1,3,1.3671553,O=C1CCCCCCCC(=O)OCCO1
3866,0.57433684959045,0.7265231825753181,0.0062194421900671,0.1183521526054438,0.3850492047318057,0.011719501361781,0.1360067572077524,0.0611157483682917,0.349054700303163,0.2900576905583937,9.134120781371808e-05,1.0,0.6568364227847451,0.3638770226254313,0.1631831617725543,0.8434905452099958,0.0,0.4805652766264505,0.0262567123435282,0.1189271447862092,0.8532394595999522,0.0063445084526332,0.0328427979000834,0.016952591544334,,0.0099345612458998,0.1745255392035014,0.4882403355436471,0.2006639177837355,CN(C)C(=S)SCN1CCOCC1,2,2.167047417,CN(C)C(=S)SCN1CCOCC1
4456,0.5750583629268522,0.7078842126252661,0.0195292860112037,0.3793832805079216,0.3133655797735309,0.0247454898138484,0.0096857632908261,0.0112979892194143,0.3490236033223677,0.3740374866571977,0.0103079165089854,1.0,0.6282454092083,0.3583731329838115,0.169229601555679,0.955534114147312,0.0058633814946676,0.5657584507000584,0.0177187909699897,0.0265811120099755,0.8556432818619956,0.0,0.0174681055357796,0.0233287394257254,,0.0,0.0348082778434871,0.4876901644226553,0.1278049613351207,CC=CC=CC(=O)NO,2,1.713357347,CC=CC=CC(=O)NO
3338,0.5737011967862926,0.7121066158463554,0.0151744888061917,0.3622445966117208,0.3558880310832987,0.0235816948864559,0.010675084127691,0.0133465268276579,0.3490405585395104,0.4635448399496313,9.134120781371808e-05,1.0,0.6217239213011533,0.3574631316561511,0.2091682970870703,0.9510663272474226,0.006048062309157,0.4619837746312349,0.0137677125051633,0.0308318529378149,0.8566151375794056,0.0063445084526332,0.0185067703168772,0.0521474068576111,0.0072535438822354,0.0069812980203296,0.0348394074683033,0.4879540420145987,0.1049974057380966,CNC(=O)Oc1ccccc1,2,2.447057489,CNC(=O)Oc1ccccc1
10550,0.4413978955510145,0.7428217829813195,0.0067578534808685,0.2554692484505852,0.3668921176082287,0.0118621935246749,0.0090882587077689,0.0059087712177403,0.3491796591220137,0.3023895004551402,0.0474637397507181,1.0,0.460981492267459,0.3601422298576862,0.1594635129772204,0.9640954847805768,0.0,0.5208420608632172,0.0061313553995079,0.0539789362881981,0.8556385044249507,0.0953515684208215,0.0059181030612911,0.1635674945670235,0.0919079575818766,0.1113443243625171,0.0348050362787275,0.4880212012720193,0.0,O=C1CC2CC1C1CCCC21,2,2.345,O=C1CC2CC1C1CCCC21
12420,0.6024106172718289,0.7303602916781896,0.0448702468378233,0.3159554585882557,0.4637906409577766,0.0349714871712776,0.0089277007112793,0.0490441836834934,0.3472971344205552,0.5101289244398175,0.0097486974477096,1.0,0.7043031892349702,0.3591401591651224,0.1985169287811956,0.9593423773399076,0.0048868076169572,0.4367795248880393,0.040710475745766,0.1145268778211588,0.9952015965600286,0.0277177700807037,0.0579058863551903,0.0797808868215285,0.011975337097903,0.0211056688294331,0.0349620172963379,0.4852844739085623,0.319441619009143,O=C(CN1CCNCC1)N=NCc1ccc([N+](=O)[O-])o1,1,2.972005247,O=C(CN1CCNCC1)N=NCc1ccc([N+](=O)[O-])o1
4163,0.5740445686413154,0.7402816603365762,0.0085908272135236,0.2289913873121255,0.4431871845648166,0.023439002723562,0.2091795405201821,0.0387297960058681,0.3524386498218125,0.3473950721987185,0.0302735197050079,1.0,0.5793282478939472,0.3572611826591857,0.1649293396301294,0.949731610857757,0.0,0.3755442075697125,0.0077944002442484,0.0725375296751014,0.8536534144377131,0.0144410045370474,0.0258692149654297,0.1040806954797209,0.0239506741958061,0.0052359735152472,0.5908965429560529,0.488180212502548,0.0732081307716452,CCN(CC)CCOCc1cc(Br)ccc1OC,1,3.157592747,CCN(CC)CCOCc1cc(Br)ccc1OC
9025,0.5741763706031049,0.9412034025461472,0.0297986896019319,0.0315781460850519,0.4441081452780111,0.0326887160952503,0.1359127129889635,0.0212847602401737,0.3468234118311552,0.4346694294685415,0.0466971620818418,1.0,0.6633721949186627,0.3572277448473935,0.1820182708504201,0.8463992390503169,0.0159353717681372,0.5545762880304547,0.0300461557802481,0.0286317194552897,0.8557261049169421,0.0109890109890109,0.0378319862124227,0.0869935497315575,0.011514283189158,0.0060459814369954,0.1745499571282778,0.4879330027869165,0.1368723842779467,CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1,2,2.035733452,CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1
9333,0.575487829431083,0.9412325829052836,0.0231714800372137,0.0315739872592596,0.4041578735364051,0.0208265225705754,0.1359126874994647,0.0144711412027545,0.3468854343745284,0.434119891916126,0.0175316273635084,1.0,0.8273740199510229,0.357444730038916,0.2956427097388681,0.8463993060263507,0.0099489743934044,0.5424556328327279,0.024033332734685,0.0219728006738215,0.8550209219724053,0.0318728390408631,0.0381438692720784,0.0812565659805728,0.0366313342828796,0.012686894449672,0.2040017862774551,0.4879908293444924,0.1788600259951525,CC1=Nc2ccc(Cl)cc2S(=O)(=O)N1,2,2.371776336,CC1=Nc2ccc(Cl)cc2S(=O)(=O)N1
11253,0.439915095072791,0.9349713802326508,0.00365407074566,0.2704634052856868,0.3146214529045055,0.011719501361781,0.0068451126961617,0.0124033920325368,0.3524188803305557,0.2440769694990323,0.0594390544233414,1.0,0.4232143842294713,0.361087670613848,0.0844717834748789,0.9686884899637664,0.0,0.4921262833870319,0.0033153140209407,0.0289035036829259,0.8535951702014405,0.0,0.0063523906157768,0.0129087470659252,,0.0,0.0347525989369168,0.4882404520146085,0.0,CC(C)COC(C)(C)C,3,1.114714375,CC(C)COC(C)(C)C
5732,0.4394246005618301,0.7372595265191356,0.008008867950672,0.2891668624595353,0.4673922939734302,0.0126340903972739,0.0119545474924239,0.0052246875684245,0.3548499156997852,0.3260228812462314,0.0090982735100735,1.0,0.4482074138698763,0.3566071729006102,0.244995237717279,0.9469153793316012,0.0060587090966886,0.5882405384817906,0.0072663924857671,0.0,0.7113118887100114,0.0188198835219952,0.0059503752912659,0.2692551997856148,0.0556857392195269,0.0200085774776548,0.0347353596347149,0.4883121979350922,0.0,OC(c1ccccc1)c1ccc(-c2ccccc2)cc1,3,1.540472964,OC(c1ccccc1)c1ccc(-c2ccccc2)cc1
10017,0.5769779345936843,0.7369920414572348,0.0284209901225281,0.2829012185984487,0.5061507267260169,0.047020697610018,0.011232935255998,0.0328745314166223,0.3253598700249219,0.4647751487680927,0.0188473014049243,1.0,0.6122560118731653,0.3570701750646269,0.2342460826532929,0.9492369896667556,0.0,0.3850073365322665,0.0257861748172626,0.0559845705648202,0.856601428049418,0.0452263567172628,0.0388722845260648,0.2392702801915799,0.0462349865415863,0.0251949725440391,0.0348440596336052,0.4879282572079839,0.099337920604269,COCC1CN(c2ccc(OCc3cccc(C#N)c3)cc2)C(=O)O1,2,2.052261612,COCC1CN(c2ccc(OCc3cccc(C#N)c3)cc2)C(=O)O1
4420,0.997075075650417,0.9387963921820244,0.00365407074566,0.2688648475324909,0.384788131131149,0.0877559688346515,0.00872193921491,0.0197368189419547,0.3524223524375359,0.5327619813752451,0.0183186704856483,1.0,0.6815547856828108,0.3592355129166027,0.2672219645408366,0.9596625366920594,0.0237611449974289,0.4026033964816625,0.0033153140209407,0.0,0.997149407185652,0.0,0.0453224586123905,,0.0145070877644708,0.0,0.0609092722122917,0.4130334780153514,0.0,COC(F)=C(C(F)(F)F)C(F)(F)F,2,2.297083171,COC(F)=C(C(F)(F)F)C(F)(F)F
9331,0.4407713516879081,0.936115942745219,0.0153170094419921,0.2568565166310769,0.4361022462875926,0.0360730931208359,0.0112089488929515,0.0182619796326082,0.3531401501981963,0.4551950264125451,0.0397479994135888,1.0,0.516701471719629,0.3570529669471718,0.1792456544170171,0.9490437439186736,0.0060587090966886,0.419849638616758,0.0138970205276485,0.0,0.8541646356951217,0.0272792281255062,0.0193007543715042,0.1355510272095801,0.0305022958324329,0.0126407582727362,0.0347877541794419,0.4881678331022396,0.0,CC(C)(C)C(O)C=Cc1ccc2c(c1)OCO2,2,1.892641766,CC(C)(C)C(O)C=Cc1ccc2c(c1)OCO2
5276,0.5760725715337565,0.7291758483480365,0.0237217680476652,0.1184695484320131,0.3998214941022815,0.0355504021401366,0.1356451318837406,0.03061911245006,0.3490249711437463,0.4818609366734521,0.0382638082284071,1.0,0.7034897919970383,0.3615257794326487,0.1731002885716553,0.8493926621006219,0.006048062309157,0.5161990742135736,0.0306100824338643,0.0308318529378149,0.8568556119731598,0.0155408083777263,0.0385900752737799,0.0433046069529222,0.0190096627068851,0.0256424817916415,0.1745016959394143,0.4876695459222443,0.172442936575949,CCCC1OCS/C1=N\OC(=O)NC,1,3.42,CCCC1OCSC1=NOC(=O)NC
29,0.5779048117071637,0.7635017128405239,0.0305310873136839,0.3025753850639298,0.3579782619818704,0.0126340903972739,0.0658957532126771,0.0185241903998917,0.3488746929035786,0.5048139171915332,9.134120781371808e-05,1.0,0.868826458823771,0.3657552860657272,0.3956497704844299,0.9932766904983024,0.0172610154570064,0.5426094072972568,0.0277006519279466,0.1030401255171576,0.8559256596777979,0.0199388664451215,0.0492749502793406,,0.0217606316467063,0.0024334605870882,0.2040109977776349,0.4879700507960207,0.3475120001724432,O=c1nc(O)n(Cl)c(=O)n1Cl,2,2.212012136,O=c1nc(O)n(Cl)c(=O)n1Cl
5086,0.5816035690035644,0.7168113119276756,0.0329895682812407,0.1140415285750993,0.4699100246828886,0.012180793724421,0.1358801961315617,0.0488355801989465,0.3472810967030535,0.5173508834824777,0.0182375323608216,1.0,0.7015168217222544,0.3605537091880683,0.180584962336391,0.8450826061355302,0.0048868076169572,0.5241599623544229,0.049162191770981,0.1619664337186267,0.995200947059345,0.0145902112202397,0.0576469414954276,0.074544123013351,0.0095048313534425,0.0243346058708828,0.1745175744060234,0.4852881970256166,0.2954047198401709,CN/C(=C\[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1,2,2.302167444,CNC(=C[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1
4724,0.9965239882790212,0.9361835244510224,0.0348462954531958,0.2750018804785467,0.5180920300029408,0.0931564345311579,0.0111751720588663,0.043136273698564,0.3490889175308815,0.4735301898748647,0.009205005846731,1.0,0.6984115621512016,0.3572157894762324,0.2252007831309362,0.9499343343633556,0.0232846357662401,0.4177065188530883,0.0316158114976383,0.024880933399369,0.9966191126305256,0.0226121039630577,0.0543896701596184,0.2118222516556741,0.0759076061529797,0.0112819549522427,0.0608763729168507,0.4131880199614632,0.0481140612804051,O=C(OCCOCCO)c1ccccc1Nc1ccc(O)c(C(F)(F)F)c1,2,2.585841839,O=C(OCCOCCO)c1ccccc1Nc1ccc(O)c(C(F)(F)F)c1
2013,0.4422730810198114,0.7078686151886407,0.0104119242265286,0.2839650044201423,0.562648274453407,0.0235816948864559,0.0080295969364855,0.0127756549743119,0.3490966387662435,0.3899678496424047,0.2960264989515936,1.0,0.4043877071119988,0.3607148089576058,0.0985350180417249,0.96701006587923,0.0,0.4102292186209726,0.0094466694204486,0.0280895348853616,0.8565194100810719,0.0,0.0124555913096486,0.081893997502387,0.0008533581037924,0.0,0.0348393842570482,0.4879540189901772,0.0,CCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC(C)C,2,2.267155515,CCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC(C)C
1369,0.5753527384553829,0.9379920796870684,0.0224034521665116,0.2289932869118915,0.5473372890859565,0.0353011962482369,0.2091796160202659,0.0544191194613033,0.3491159103738424,0.4255342550404542,0.0362203979819495,1.0,0.620172696864258,0.356418033144757,0.2222916396873603,0.9460169388976036,0.0055595223406923,0.4151120167207879,0.0203265027567751,0.2914819623721786,0.8565445479760213,0.0847893050265009,0.0459292737445496,0.3142204677486876,0.1288999514902183,0.0431445361627811,0.5908965446537678,0.4879383902747711,0.1277559694447496,COC12CC(COC(=O)c3cncc(Br)c3)CN(C)C1Cc1cn(C)c3cccc2c13,2,2.608558311,COC12CC(COC(=O)c3cncc(Br)c3)CN(C)C1Cc1cn(C)c3cccc2c13
5911,0.4413919138621525,0.710770128382626,0.0067578534808685,0.3581436375484129,0.3385720945021622,0.0118621935246749,0.0111531715164759,0.0064171610508044,0.3417805914484818,0.3432613595161593,9.134120781371808e-05,1.0,0.4877382663668489,0.3570781471503225,0.2372720057147392,0.9492187135475708,0.0,0.5397464051541558,0.0061313553995079,0.0,0.8546102444402431,0.0063445084526332,0.0056879706028292,0.0605072640948545,,0.0069812980203296,0.0348049509148216,0.4880212630001165,0.0,O=CC=Cc1ccccc1,2,1.774753628,O=CC=Cc1ccccc1
4595,0.3445524107993247,0.7034271902041888,0.0,0.2234354236137907,0.238286411496581,0.0,0.2091794087427428,0.0049422934716967,0.3523845443101597,0.2712587347063858,0.0174308309060331,1.0,0.6335518595653682,0.3597850602483945,0.2440702965843851,0.961764884546278,0.0,0.6876686823646299,0.0,0.0453328778181221,0.4585336901997116,0.0,0.0111627725360866,0.0182557251738753,,0.0,0.5908965414096642,0.789765182097512,0.0,CC(Br)C=CCl,1,3.35980729,CC(Br)C=CCl
6952,0.5762361822753299,0.939892493271476,0.0083374571943229,0.0178832178142482,0.3581555629610714,0.0,0.1429919718792772,0.0284556520791003,0.3503908815729786,0.3553244847798313,9.134120781371808e-05,0.9050434107432764,0.8094627717039206,0.3621072588517955,0.2360405587745059,0.8269752972212695,0.0056497442660243,0.5071766242366602,0.022614536376861,0.0542193706370654,0.7156702559000878,0.0163520205682701,0.0388592790391205,,,0.0112396730001421,0.2040209068877626,0.5352070939161123,0.3464111362250035,CN(C)P(=S)(Cl)n1ccnc1,0,5.446417031,CN(C)P(=S)(Cl)n1ccnc1
2323,0.5742748982015315,0.7731638309020614,0.0667709178724836,0.2183149652130264,0.5482304284137378,0.0978424435249015,0.4201127088151908,0.0834059725500679,0.3468366475285772,0.3964213634868646,0.0657420298527717,1.0,0.7511351364456588,0.3572205575506786,0.2561551952976872,0.8652743103816135,0.0428378387108608,0.5093900042878768,0.0605808085343294,0.0914111896735886,0.8560368191846048,0.0334329433986469,0.0852607152947387,0.0333324298221287,0.3673722522402899,0.0091010705223466,0.9999738188537428,0.4879708533399209,0.1189761367775642,CC(=O)Nc1c(I)c(C(=O)NC2C(O)[C@H](O)C(CO)O[C@@H]2O)c(I)c(N(C)C(C)=O)c1I,3,1.5961014969999998,CC(=O)Nc1c(I)c(C(=O)NC2C(O)OC(CO)C(O)C2O)c(I)c(N(C)C(C)=O)c1I
902,0.5741449326753296,0.7268792828802721,0.0080405392030721,0.3097466542874121,0.2764992474443263,0.0118621935246749,0.0058179601182406,0.0247276830001629,0.3491357894269352,0.331329597004299,0.0190403006249754,1.0,0.5811395614472971,0.3620259227374074,0.1366835041471545,0.9732415076694356,0.0,0.4930338896758054,0.0072951276018749,0.0875531072784663,0.8556503347989894,0.0103605389184842,0.012609828316037,0.0243960032341917,,0.024231960453892,0.0348051125583871,0.4880208873156548,0.1841174381987498,CN1CCCC1=O,2,1.380163054,CN1CCCC1=O
9166,0.5818421415326254,0.7357143936184368,0.0512163740374908,0.3376885021746224,0.4130110551518017,0.036223780973517,0.0109255782141283,0.0159878580114019,0.3468508420700087,0.4771025748667139,9.134120781371808e-05,1.0,0.7562360097468211,0.3572225272489885,0.2860213608222875,0.9499870200400156,0.0269274320848353,0.5244255185372527,0.0464682746358721,0.0530777646239325,0.995357441706592,0.0103605389184842,0.0474940641914884,0.0934203933990183,0.0426752498792811,0.0052359735152472,0.0349796198926229,0.485227540229879,0.2395608086016082,NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,2,2.227646106,NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
3796,0.5761499337818481,0.7297815907218351,0.0114887468081315,0.2992831840796697,0.357177034134059,0.0,0.0660245028860697,0.0243878064247644,0.3528797993434706,0.350412256715145,0.0103079165089854,1.0,0.6422901554085036,0.3596631994773033,0.2006640738682965,0.9622699802178786,0.0,0.4793847125478855,0.0104236633681147,0.1131121400236036,0.720119418537835,0.0154168328399009,0.0256850998473897,0.0268512759476997,0.0217606316467063,0.0031415841091483,0.2040017827793342,0.5352267795474535,0.3397275629524069,Cc1cc(N(C)C)nc(Cl)n1,0,5.13768572,Cc1cc(N(C)C)nc(Cl)n1
389,0.4422942097325586,0.7365669964839477,0.0140659949721886,0.2754748939935267,0.4124460304333615,0.0353011962482369,0.0077273295357858,0.0256248614226001,0.3491358440163102,0.4029529551134552,0.0769038226553214,1.0,0.493610492413112,0.3619090230040936,0.1234526549726167,0.9728122690765144,0.0,0.4106815852126342,0.0127619834413893,0.0289035036829259,0.8565355423146751,0.0400439384668734,0.0189566271945355,0.0831677466793561,0.0345428495674741,0.038106979964555,0.0348412807112809,0.48793960253865,0.0,CCCCOC(=O)C1CC1OCCCC,0,3.950821062,CCCCOC(=O)C1CC1OCCCC
3490,0.5736008995214765,0.9366393014927734,0.0115204180605316,0.262867917896504,0.3578868585962171,0.0118621935246749,0.0075699036018003,0.0171072045712229,0.3491057313739685,0.3029405269332614,0.0762529319390908,1.0,0.5092282641319439,0.3604252965075527,0.1187203278604878,0.9656233254304536,0.0,0.5212020631007794,0.0104523984842226,0.1046419747512018,0.8556370486173573,0.0224312247507617,0.012271106198022,0.0258174941318504,,0.0068017291166199,0.0348050381827019,0.4880211578968744,0.1107662687971223,CC1(C)CC(=O)CC(C)(C)N1,2,2.03264394,CC1(C)CC(=O)CC(C)(C)N1
3768,0.4407135984789818,0.9356428995202392,0.0195767928898038,0.027037850731499,0.4436273926304451,0.0562902203564738,0.6409655502879632,0.0552060443571466,0.3524258177424202,0.5150060437193255,0.0581410671406636,1.0,0.561270375691179,0.362712055440243,0.1366289893137262,0.4909025817706388,0.00873915549145,0.4863095186942072,0.0177618936441514,0.1420554655531944,0.8541664805186548,0.0063445084526332,0.0401546855670792,0.0283822242348565,,0.0074047847574889,0.1399243108700277,0.4881904585567539,0.0,CCO[Si](CCCOCC1CO1)(OCC)OCC,2,2.005211399,CCO[Si](CCCOCC1CO1)(OCC)OCC
12118,0.5742043377321082,0.938980298146629,0.0166313664165957,0.0205623337140723,0.4693520507831714,0.0342466541008474,0.1429085047891135,0.0555301359923598,0.3490736250136719,0.3859187882073475,0.0701231771308342,0.88373862871894,0.6203818195943571,0.3624381255815209,0.1267857568060957,0.8270244170099456,0.0065931490940592,0.4985882131318493,0.0301395449075986,0.0858951583658691,0.8556771196966029,0.0,0.0464615516480418,0.0384639257637056,,0.0,0.1748346426640801,0.4880021360809833,0.1285648153199513,CCCN(CCC)C(=O)CN(CC)P(=S)(OCC)OCC,2,2.211227571,CCCN(CCC)C(=O)CN(CC)P(=S)(OCC)OCC
2,0.574046839423602,0.7525676999752007,0.0158989687048437,0.2695558778845071,0.4815477946615876,0.0468780054471241,0.1358647725071391,0.0582097758990976,0.3491175565027877,0.4185582888658509,9.134120781371808e-05,1.0,0.6261269670125605,0.3570507786960227,0.1943856147682446,0.8452667724649586,0.0,0.376604373359455,0.0259514017348826,0.0572634389105794,0.8540871676349999,0.0189943213505543,0.0387755451136717,0.1451938281134296,0.0573109837035973,0.0144690473236464,0.1745121600984219,0.488168530995045,0.0623354699876678,COc1cc(C=CC(=S)N2CCOCC2)cc(OC)c1OC,2,2.379425047,COc1cc(C=CC(=S)N2CCOCC2)cc(OC)c1OC
3161,0.5739659363215879,0.7552288161983367,0.0147983926839406,0.1195365250929521,0.4594011904194651,0.0237243870493498,0.1355939436921691,0.0163576130950261,0.3489242325067525,0.4033853358249722,0.0175316273635084,1.0,0.6306314943192556,0.3570662153158421,0.2876781953594198,0.8506989678363076,0.0,0.5498578310153319,0.0225139634704836,0.0214165510182173,0.8558491940952234,0.0669330738463172,0.0261957467465177,0.1880340842140337,0.0767950704575434,0.0315349600564546,0.1745021783039275,0.4879716171930631,0.0734139441710658,Cc1ccc(SN2C(=O)c3ccccc3C2=O)cc1,3,1.726126152,Cc1ccc(SN2C(=O)c3ccccc3C2=O)cc1
9447,0.4407590264078245,0.7051364861109102,0.0109622122369801,0.289102354177214,0.3672562152834038,0.035158504085343,0.0050745149267268,0.0331362619035247,0.3524254255820968,0.3151334366057097,0.0494970273084396,1.0,0.4904793461839067,0.3626915092350112,0.0983189638066513,0.9764614914491032,0.0,0.4929866103778999,0.0099459420628221,0.1148000459341394,0.8540411187136568,0.0,0.0193642924922572,0.032271867664813,,0.0,0.0347886305816833,0.4881476128993398,0.0,CCOCCC(OCC)OCC,2,2.042023927,CCOCCC(OCC)OCC
13010,0.5741380433435472,0.939138918378018,0.0209544923692076,0.2424429495909339,0.4827540592545751,0.0369876821563288,0.0114972126107883,0.0475288508088996,0.3545143926296935,0.3884781952099525,0.0539597144001994,1.0,0.564306816219904,0.3568702981575474,0.204248844154298,0.94816102048395,0.0060587090966886,0.392245952388347,0.019011871194842,0.1003490041253531,0.8537230453721876,0.1035644591718323,0.0261340431095678,0.2595173812370613,0.1700616527906663,0.0443920536426887,0.0347636286076905,0.4882052405844658,0.0645854410841814,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,1,2.930322416,CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5
9255,0.5741856518872341,0.9363787715757388,0.0446287535382727,0.1159549979079994,0.499994320382279,0.0482206709712987,0.135645451520767,0.0506014483055273,0.3472122567964752,0.4276210911320873,0.0622045333318389,1.0,0.6875079379080924,0.3572443434682396,0.2164700086939346,0.8493478211699222,0.0344913865073053,0.5215840595549277,0.0495788509545446,0.0207670701090875,0.8560058326846823,0.1349602280765273,0.0499649329206886,0.1038713239578815,0.1392017962204495,0.1427529034332522,0.1745017008399954,0.4879009130742452,0.1571702085245646,CC1(C)SC2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)O,3,1.543337816,CC1(C)SC2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)O
10724,0.5732474277160342,0.7402159887317629,0.0183099427938003,0.3360265058189219,0.4029552775040158,0.0126340903972739,0.0116844185568804,0.0052246875684245,0.3543467891412861,0.3565575834956556,9.134120781371808e-05,1.0,0.5459159918049229,0.3566865931344163,0.2353177474402729,0.9473118853025778,0.0,0.5963653683002863,0.0166124889998383,0.0,0.7122069740901444,0.020597102299143,0.0116884108980473,0.1600429808822152,0.0426752498792811,0.0122172715355769,0.0347354010893336,0.4883121486990697,0.0786574931333553,Nc1cc(-c2ccccc2)ccc1O,2,1.913209348,Nc1cc(-c2ccccc2)ccc1O
901,0.4424673493072222,0.7105786520456172,0.0177200657178487,0.2813559463858245,0.3723177591406053,0.047020697610018,0.0059584885387965,0.024984252988263,0.347321899857147,0.3959997498362496,0.0677854400992292,1.0,0.5531765686800466,0.3618678995408768,0.1431190509625305,0.9724732681071904,0.006243389911178,0.4399329488006957,0.01607729746233,0.0583792032532485,0.8566442879520716,0.0161929921688284,0.0254047981677874,0.0298114743736508,0.0345428495674741,0.0049365231716593,0.0348508637343864,0.4879354769366016,0.0,CC(=O)OC1CC(C)OC(C)O1,2,1.884725437,CC(=O)OC1CC(C)OC(C)O1
5625,0.577350317334062,0.7753429601515938,0.0343395554147944,0.3180875186373418,0.4915365124882269,0.0,0.0096690863811058,0.0306054685497257,0.3488937122325433,0.4713332485325243,0.0194060536876056,1.0,0.6509397907395507,0.3583558475635252,0.2084779570194305,0.9556760924432958,0.0,0.4701324908933346,0.031156049639913,0.2017782348785644,0.8559167633408326,0.0529147704337998,0.0534449248039853,0.1086431462199534,0.0480065095257009,0.0185227550538547,0.0348156087832125,0.4879707581801618,0.3413469261435305,Cn1c(=O)c2c(ncn2CCNCc2cccnc2)n(C)c1=O,2,1.929210359,Cn1c(=O)c2c(ncn2CCNCc2cccnc2)n(C)c1=O
3282,0.5958553957475103,0.762742703939271,0.021120766444308,0.3109218095404644,0.5001655353258304,0.0353011962482369,0.0114072338915016,0.0298497886616729,0.3491344493500099,0.4205629833856943,0.0292568759261472,1.0,0.5872777211369449,0.3568968271215831,0.2158566607017872,0.948451822097416,0.0,0.3949968301283166,0.0191627305544081,0.0,0.8565437011252168,0.0531691666276855,0.0333491000800199,0.226063236353884,0.0703176894610858,0.0233172581661823,0.034841464509796,0.4879384422308848,0.1138100892425998,CCCCOC(=O)c1ccc(-n2nc(OC)c3ccccc32)cc1,2,1.966986025,CCCCOC(=O)c1ccc(-n2nc(OC)c3ccccc32)cc1
10716,0.5747154684217068,0.7423841993851351,0.0062511134424671,0.3343595184069748,0.3250882525952105,0.0,0.0114712542596281,0.0051008047451051,0.6253233376627972,0.3367982912660387,9.134120781371808e-05,1.0,0.4955915634770945,0.3567791269741607,0.2429071131637432,0.947800228997422,0.0,0.5661531617870869,0.0056715935417826,0.0512439108678425,0.6021613171083992,0.0259013472962105,0.0067290282451087,0.086088332830788,0.0145070877644708,0.0165179284674899,0.0175680699051212,0.5354241405435376,0.1407349576505178,c1ccc2[nH]ccc2c1,2,2.068746,c1ccc2[nH]ccc2c1
4374,0.5740557703676548,0.7574021939900488,0.0228072606346127,0.2981314235554588,0.4980135279900975,0.0363584774466237,0.0660275021067973,0.0238464449461334,0.3472381251532291,0.3949112633067758,0.0394734512273189,1.0,0.6049905723361243,0.3569947265808148,0.2232323362604534,0.9488607426780052,0.0059250464290919,0.5138664535732338,0.02069287548715,0.127913737243283,0.8558335739676722,0.0269725124676638,0.0304957411508276,0.2569015045395023,0.0866019549429048,0.0112819549522427,0.2040017877525643,0.4879123480224744,0.0583072880380704,Cc1cccc(C)c1N(CCCC(=O)O)C(=O)c1ccc(Cl)cc1,2,2.26010404,Cc1cccc(C)c1N(CCCC(=O)O)C(=O)c1ccc(Cl)cc1
7107,0.4422710579227746,0.9349723004282972,0.0104119242265286,0.2404139219768342,0.3819541330654888,0.0235816948864559,0.0665453429095849,0.0166094728161796,0.3490906290842536,0.3953580991653297,0.0450696672375787,1.0,0.6497334296469918,0.3608535651043923,0.2020638161148321,0.9675368346555638,0.0037644165305748,0.4160683683161083,0.0094466694204486,0.0,0.856519686321043,0.0,0.029006659326992,0.0456037057445697,0.0145070877644708,0.0,0.2040281802987669,0.4879543612889975,0.0,CCC(CC)C(=O)OCC(Cl)(Cl)Cl,2,2.439418667,CCC(CC)C(=O)OCC(Cl)(Cl)Cl
5434,0.4405233007043565,0.9376355424545088,0.00730814149132,0.0192250736461428,0.2707471917108931,0.0223844605761725,0.1429881999917626,0.014436951364793,0.3502677456307357,0.4014507318861651,9.134120781371808e-05,0.8925672337121479,0.8571803370399891,0.3673270289446085,0.2326617955026956,0.8269046581121625,0.0058010315657621,0.5320579923887732,0.0216806451033566,0.0622072743309023,0.8535432487581357,0.0,0.0301851448024823,,,0.0,0.2040209062339231,0.4882538888010379,0.0,COP(=S)(Cl)OC,2,2.473249009,COP(=S)(Cl)OC
5859,0.44141221474593,0.936379385755454,0.0147667214315406,0.2593488059782408,0.3581010803915893,0.0244962839219488,0.0084841527825454,0.0172412916764642,0.3490843054517774,0.3077212247119728,0.0586969588307505,1.0,0.4885847442194082,0.3596069283815161,0.1268238219964547,0.9613968697184746,0.0,0.5207581783335928,0.013397747885275,0.0495786693231476,0.8556431971660606,0.0211483615087775,0.0115830782147335,0.0511884289605477,0.0239506741958061,0.0090689721554932,0.0348062942634487,0.4880126699361603,0.0,CC1CC(O)CC(C)(C)C1=O,2,1.754259943,CC1CC(O)CC(C)(C)C1=O
2077,0.5815760679961735,0.9390147176503488,0.0274906470832755,0.028254954467406,0.4654159722518822,0.034667437660031,0.1358411519169208,0.0107217545656869,0.3473218909461242,0.4313875538686614,9.134120781371808e-05,0.8528189864920345,0.7469416058736612,0.3574391949105065,0.2816601035924507,0.8667342570284166,0.0122009996610418,0.4298618515822965,0.0284657243943176,0.0762838381167971,0.9952013808220516,0.0138961867111499,0.044040992592173,0.1294957638835947,0.011514283189158,0.0130272794573251,0.2040017888388923,0.4852862714817996,0.0630330796652969,O=[N+]([O-])c1ccc(OP(=O)(CCl)c2ccccc2)cc1,1,3.186186422,O=[N+]([O-])c1ccc(OP(=O)(CCl)c2ccccc2)cc1
7220,0.5760772429560685,0.7608514529355515,0.0278034007007264,0.3121344878004726,0.4987430331150533,0.0355312975731362,0.0116963432367008,0.056000477441314,0.3524453890612983,0.3689421852486259,0.0292568759261472,1.0,0.5921265020298454,0.356635648351462,0.1745095132266733,0.9470397315454844,0.0,0.3679884878104004,0.0252258400531599,0.1899763995087768,0.8557377037413754,0.0510863404147639,0.0396619500738986,0.1920753015022999,0.0768312661215753,0.0302472346653074,0.0348116684610897,0.4876950074503857,0.1597674418517098,CCc1oc2ccccc2c1C/C(=N/CCN1CCOCC1)NO,2,2.24161987,CCc1oc2ccccc2c1CC(=NCCN1CCOCC1)NO
454,0.5740579180777152,0.9377379686809152,0.0706110572259941,0.2561627748271576,0.6492223356043086,0.1439485520994266,0.0103102021803498,0.1275284389694974,0.3417151616157791,0.4509874577312608,0.2358966661671252,1.0,0.5394153499764655,0.3583449591278454,0.1510326641570195,0.9553953069425088,0.0832443802825377,0.4192896245657124,0.0640649413624036,0.2277003700455141,0.8569762132087095,0.0392345285948425,0.0811202374606174,0.6113458867922512,0.4339157010011477,0.0349051422021511,0.0348955939943429,0.4878872495572568,0.0244416138321642,C=CCC1C=C(C)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(O)C(OC)C3)C(C)C(O)CC1=O)C(C)CC2OC,1,3.778167995,C=CCC1C=C(C)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(O)C(OC)C3)C(C)C(O)CC1=O)C(C)CC2OC
3646,0.4434059881317835,0.940982622769615,0.0215245749124091,0.0322161390279759,0.3570856179477237,0.0320905086442613,0.1359165785489612,0.013174307200049,0.3457896678602567,0.4492513440568708,0.0073150520623366,1.0,0.7824268250820351,0.3574705828457045,0.311301975851258,0.8461938240518917,0.0100431069485116,0.5660611452209627,0.0225391066970779,0.0219728006738215,0.85502456357742,0.0109890109890109,0.0297010186014334,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.2040017851459267,0.4879635935385088,0.0,O=S(=O)(O)c1ccc(Cl)cc1,2,2.585738138,O=S(=O)(O)c1ccc(Cl)cc1
3840,0.5732449672211708,0.729020017127508,0.0263188107444723,0.286173632287901,0.356890722850045,0.0252681807945478,0.0109472529969781,0.0170027960624057,0.3525897829955293,0.3391385904739331,0.0090982735100735,1.0,0.6031889676445242,0.3572340306408016,0.1772298937866642,0.9499376067491966,0.0060587090966886,0.6203615814255223,0.0238788814856054,0.0286317194552897,0.7122157829868742,0.0115556796277628,0.0172854029874852,0.1025493948772267,0.0239506741958061,0.0060459814369954,0.0347445995524123,0.4882607839020518,0.0969810387380369,NCC(O)c1cccc(O)c1,1,2.594140293,NCC(O)c1cccc(O)c1
7477,0.4426072916754318,0.7476657955667121,0.0331875136087412,0.2563682245215746,0.3928844242478464,0.0607120692056787,0.0079370691613264,0.0347961791674068,0.3468498424873396,0.4216777093273296,0.0370541652294952,1.0,0.5966043145085356,0.3601297693887143,0.1991431342031976,0.9639931288333882,0.0235981494225823,0.4987499262460258,0.0301108097914907,0.0,0.8558572002183747,0.0697072540732853,0.0296085925931305,0.0676609755660857,0.126405677855564,0.053028223150079,0.034859565254795,0.4878636913662375,0.0,O=C(O)C1C2CCC(O2)C1C(=O)O,0,3.690109772,O=C(O)C1C2CCC(O2)C1C(=O)O
3853,0.6090262457394091,0.7612692911904823,0.0617945723391199,0.1111575391715147,0.5347120801685062,0.0482206709712987,0.1359761334343466,0.0820616691600214,0.3472303918392441,0.4423519877146996,0.0432136879387662,1.0,0.8153300793342823,0.3587595486076215,0.2801626559509152,0.8440888669134335,0.0289828823135057,0.5287123603216595,0.0843842603401518,0.0503346741482759,0.8560111274345233,0.1038911886438305,0.0982553952689124,0.1090442272558007,0.1465972402154969,0.1102507225058642,0.1745290632118336,0.4879008645242983,0.3544729114446584,Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cn4cnnn4)C3SC2)s1,3,1.657508615,Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cn4cnnn4)C3SC2)s1
3181,0.9958092139582092,0.9596887612261192,0.0423484233654664,0.2288418384926361,0.5685409224025196,0.1052465722117844,0.2091796406255436,0.0594661857529971,0.3468282461097451,0.4108227762037214,0.1135989203084876,1.0,0.6415801066630444,0.3575744946071093,0.2097690261875942,0.9513224700833413,0.0757573364028831,0.4192823880150969,0.0384224421256801,0.1338472739792326,0.9952912110497508,0.0978956937768436,0.0598191088689031,0.2477770927775784,0.1496211464994754,0.0685027643646575,0.5908965452207697,0.4132079073738038,0.0,CC(=O)OCC(=O)C1(OC(C)=O)CCC2C3CC(F)C4=CC(=O)C(Br)=CC4(C)C3(F)C(O)CC21C,3,1.872661199,CC(=O)OCC(=O)C1(OC(C)=O)CCC2C3CC(F)C4=CC(=O)C(Br)=CC4(C)C3(F)C(O)CC21C
10399,0.573590720220331,0.9412274336315776,0.0365882143352006,0.0315736219631197,0.4129236343472513,0.0334606129678493,0.1359126813158441,0.0270289070953565,0.3468583166968528,0.4125295770009949,0.0175316273635084,1.0,0.7026956106248078,0.3572028954478938,0.1867387805819289,0.8463983768624849,0.0099489743934044,0.5440448459542058,0.0362062462958639,0.0535126528546587,0.8550208157592939,0.0149541498338411,0.0368425795583375,0.0827441123671898,0.0239506741958061,0.0052359735152472,0.1745499557043954,0.4879752152035267,0.1545975506122419,Cc1ccc(N)cc1S(=O)(=O)NCCO,3,1.4128831869999998,Cc1ccc(N)cc1S(=O)(=O)NCCO
10832,0.4407134143510589,0.7074329071317572,0.00730814149132,0.288503614482846,0.3004116429590775,0.023439002723562,0.0082156141984727,0.0192702757891084,0.3418404298343979,0.3338504947367809,0.0285963292997751,1.0,0.5267123638910837,0.3596916070565493,0.1428510199222161,0.961958498726439,0.0,0.5206518538658933,0.0066306280418814,0.0,0.8540536542475297,0.0146520146520146,0.0131338404688308,0.0329918196889288,0.0072535438822354,0.0134868321177143,0.0347840197127854,0.4882026891917963,0.0,C=CC1OCC(C)O1,2,2.108063081,C=CC1OCC(C)O1
1109,0.5736900533665297,0.504191199226091,0.004762564579663,0.3106672046667029,0.2363822512865371,0.0,0.0059132436545825,0.0138029579361154,0.3524214291955359,0.1889414437951113,0.0292568759261472,1.0,0.4306048670854104,0.361899923556233,0.0698810160371959,0.972843096684902,0.0,0.6546999576685628,0.0043210430847147,0.0,0.569634025912511,0.0,0.0060978524863384,,,0.0,0.0174678964240635,0.5356695810615429,0.1913012503806363,CCCCNC,1,2.317097827,CCCCNC
12214,0.5815822390386411,0.7313067699606319,0.0287733328054791,0.2746551732436616,0.4987511490995676,0.035762488610877,0.0109367610272441,0.0415370112701094,0.3472976718066198,0.4338967076049459,0.0843348921174448,1.0,0.5924837651085177,0.3572466240907795,0.1802300033732837,0.9500539350124492,0.0048868076169572,0.4162353743897553,0.0261058529839621,0.079509350596697,0.9952015660527008,0.0230495558237507,0.0381570613664245,0.2122791662242339,0.0404746742252927,0.0413910905767852,0.0349615634381741,0.4852860948296245,0.1106119096183473,O=C(OC1CCC(N2CCCCC2)CC1)c1ccc([N+](=O)[O-])cc1,2,2.009777654,O=C(OC1CCC(N2CCCCC2)CC1)c1ccc([N+](=O)[O-])cc1
6077,0.5815748946118295,0.7295913683390985,0.0170787228567469,0.291948011285747,0.3569589889387622,0.012180793724421,0.0660244336227792,0.0050394769050991,0.3473550055824271,0.4203836672965778,0.0087677967453481,1.0,0.7409841991595086,0.3572554551716859,0.2763765798406036,0.9501080102172896,0.0048868076169572,0.524386715948721,0.0154954113611465,0.0788013513536746,0.9952007437879506,0.0094099417609976,0.0237765166738215,0.0851659693582735,0.0048356959214902,0.0060459814369954,0.204001781760396,0.4852884772485363,0.1144120837926337,O=[N+]([O-])c1ccc(CCl)cc1,2,1.97703569,O=[N+]([O-])c1ccc(CCl)cc1
11464,0.443203446845321,0.7738025954281783,0.0590668857261624,0.3074542836060965,0.4844069532217248,0.0979851356877953,0.0128177180037801,0.0448481496870526,0.3468505195113082,0.4478251242290423,9.134120781371808e-05,1.0,0.5962632681890145,0.3556109699277227,0.3049346773553452,0.9420066869518194,0.0564815700205991,0.5751755200017994,0.0535909915411001,0.0471268450854866,0.8561958069485265,0.0225582522760293,0.0456573148776292,0.1946210040849758,0.2659151534713025,0.0090689721554932,0.0348925954026426,0.4878636935763139,0.0,O=C(O)c1ccc(C(=O)O)c2c(C(=O)O)ccc(C(=O)O)c12,3,1.6081122230000002,O=C(O)c1ccc(C(=O)O)c2c(C(=O)O)ccc(C(=O)O)c12
5194,0.5742289051657352,0.7033547725625754,0.0049367564678635,0.3204370125547278,0.2911396765264202,0.011719501361781,0.0074229090239169,0.032559387698256,0.3417730393368291,0.3197248604256701,9.134120781371808e-05,1.0,0.5311407948452007,0.3604081577220916,0.1041398126835463,0.9653837621904754,0.0,0.3750874732911246,0.0044790862233077,0.0286317194552897,0.8533588226189502,0.0,0.0129245688667014,,,0.0,0.0347525968907619,0.4882403593514959,0.1546458248998418,C=COCCN(C)C,1,2.865,C=COCCN(C)C
10995,0.4394281436636538,0.7395681415190948,0.008008867950672,0.2748317823557863,0.4116597358400639,0.0126340903972739,0.0109868975652486,0.0052246875684245,0.3524355650759718,0.3301843000912222,0.0678968903530615,1.0,0.4353841900332044,0.3572257288840728,0.1384816469775592,0.9498979668757972,0.0,0.6148058151735962,0.0072663924857671,0.0,0.7122061446583512,0.0125062767852494,0.0058797295786866,0.1416932017590927,0.0239506741958061,0.0060459814369954,0.0347353999572663,0.4883121918276217,0.0,CCCCC(CC)Cc1ccccc1O,2,1.923625166,CCCCC(CC)Cc1ccccc1O
10456,0.4399152359170122,0.50176552015713,0.00365407074566,0.342499462576706,0.2013510263114029,0.011719501361781,0.0074222974126083,0.0067413735579888,0.341782919837083,0.318121058103607,0.0103079165089854,1.0,0.4827784193909291,0.3604081244498056,0.1098317937321033,0.9653833060095188,0.0,0.3730535277647084,0.0033153140209407,0.0,0.8533585192664374,0.0,0.0061586760121804,,,0.0,0.0347525897829839,0.4882404274126869,0.0,C=COCC,3,1.069,C=COCC
7984,0.4426381147756013,0.9363655853399216,0.0288327164037292,0.2554786356335128,0.5385295771308399,0.0597974801701858,0.010720133178631,0.035804475323907,0.3488798054541794,0.40110902473596,0.1350418928719373,1.0,0.497534197234954,0.3576020187675075,0.1509773184613158,0.9517809812873402,0.0114335506228915,0.4118301354209412,0.0261597313266643,0.0539789362881981,0.8568713689862627,0.0454146168971577,0.0309820742597959,0.3178126802556736,0.1797805744083055,0.0229363917238736,0.0348606477027326,0.4878635211273882,0.0,CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)C21,2,1.975,CCC(C)(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21
1082,0.093691900729236,0.0,0.0,,,0.0,0.0,6.257541731269304e-05,0.0,0.0,9.134120781371808e-05,1.0,0.0,0.3674598218898541,0.5686165568695927,1.0,0.0,0.9326139872115968,0.0,0.0324898018504121,0.5683521220768533,0.0,0.0,,,0.0,0.0,0.8021640294463663,0.0,[C],3,0.334270107,[C]
4125,0.5959643730520809,0.7403263353442762,0.0170510105108968,0.1184521444577555,0.506082067912812,0.0,0.1356453612807209,0.0200863685077661,0.3544888022846304,0.3544885253978725,0.0182375323608216,1.0,0.7083383244456497,0.3572739702721503,0.3124121431943218,0.8493769275684963,0.0,0.5045162609835139,0.0245577486036529,0.0691129384217811,0.7337575471535214,0.0338795384133199,0.0518763791105576,0.216933470187305,0.0524684198321776,0.0158705322399236,0.2040193817628294,0.527606035918739,0.2067033060441774,Clc1ccc(CSC(Cn2cncn2)=Nc2ccc(Cl)cc2Cl)cc1,2,2.167470303,Clc1ccc(CSC(Cn2cncn2)=Nc2ccc(Cl)cc2Cl)cc1
8782,0.4410153421036287,0.7411162365581808,0.0109622122369801,0.0599308584936879,0.5061879420279393,0.0335766908642588,0.1355710361391192,6.257541731269304e-05,0.3545075800201277,0.5205103841043677,0.0307410671113289,1.0,0.5493817449823403,0.3572165484133998,0.2299657322699866,0.8720936862972203,0.0085386108424209,0.4505692978077447,0.0148273199116395,0.0,0.854345741118315,0.0375188303557482,0.0281610442965333,0.2182566552227929,0.0605398370147588,0.0181379443109865,0.165056569859902,0.4882695418141126,0.0,Cc1ccccc1OP(Oc1ccccc1C)Oc1ccccc1C,2,2.486301086,Cc1ccccc1OP(Oc1ccccc1C)Oc1ccccc1C
13144,0.5737014189427352,0.7291020576874964,0.0151744888061917,0.282953681735467,0.4120611760011834,0.0235816948864559,0.0110195040334547,0.0133465268276579,0.3490174613028102,0.4635922522058966,0.038731355634728,1.0,0.5540019670585651,0.3571926183035904,0.1662687204837686,0.9497497519619652,0.006048062309157,0.4619478257997768,0.0137677125051633,0.0308318529378149,0.8566155664489655,0.0094099417609976,0.0185477377189982,0.1130345508493193,0.0349164124699611,0.0060459814369954,0.0348394269351673,0.4879539836239783,0.0770591953704533,CCC(C)c1cccc(OC(=O)NC)c1,0,4.317,CCC(C)c1cccc(OC(=O)NC)c1
6801,0.5765180514854935,0.9349749261911612,0.025127179872919,0.2637230267219632,0.4656875260357151,0.0118621935246749,0.0095405430616747,0.0221368770507047,0.3489018904379256,0.4465265906633847,0.0409576424125007,1.0,0.6001295572827821,0.3584701893354604,0.1899349002057547,0.9563959909146916,0.0,0.4698176467692257,0.0227977227420484,0.0806509566098299,0.8558592278142527,0.0276419261339603,0.032630283985711,0.110531509536629,0.0668855020008918,0.0078247811925409,0.034815135619338,0.4879704980347991,0.1956507320345084,Cc1cccc2ncc(C(=O)NCC(C)(C)C)c(=O)n12,1,3.038756826,Cc1cccc2ncc(C(=O)NCC(C)(C)C)c(=O)n12
9615,0.5911855348365298,0.7292394122261892,0.0233456719254141,0.2890018127203448,0.4231283608090563,0.0235816948864559,0.0110158388568938,0.0184099615660842,0.3417995485396803,0.4856081391019587,0.0292568759261472,1.0,0.6377172580016683,0.3571897765885904,0.193389515040876,0.9497358757260016,0.006048062309157,0.4638882845147237,0.021181372460983,0.0308318529378149,0.8586429176694875,0.0094099417609976,0.0310364605678519,0.0936921184458006,0.0349164124699611,0.0060459814369954,0.0349032801299647,0.4858756989239526,0.1517068138729143,CC(C)c1cccc(OC(=O)N(C)N=O)c1,1,2.744770054,CC(C)c1cccc(OC(=O)N(C)N=O)c1
7899,0.5751412449398539,0.7478787445171152,0.0441259724064213,0.258124124622361,0.491489446005404,0.0708877768222617,0.0098773388711052,0.0510129669485333,0.3411435619468893,0.4124968618610526,0.0095658209163945,1.0,0.65963845859307,0.358879067020835,0.2221431798616492,0.9579985073440564,0.0235981494225823,0.4122849742955878,0.040035200517232,0.0,0.8570331644028787,0.067371270564244,0.0492850836061601,0.1886841435546355,0.126405677855564,0.0646541118480453,0.0348708885843338,0.4878635251136846,0.1048341196833413,O=C=NCCOC(=O)C1C2C=CC(C2)C1C(=O)OCCN=C=O,3,1.176,O=C=NCCOC(=O)C1C2C=CC(C2)C1C(=O)OCCN=C=O
12394,0.5741970458684971,0.7534601032855925,0.0060452503018666,0.278852090051107,0.4776057916600431,0.0,0.0116049307447325,0.0209273441120488,0.352666757892931,0.3153268420356441,0.0374300409808614,1.0,0.4709416768125661,0.3568649806598526,0.1790519088816571,0.9481842569028448,0.0,0.4727657860086207,0.0054848152870817,0.1102339071953101,0.7127999601489867,0.0201716283463939,0.0133760971134197,0.278558760985624,0.0847490548143754,0.012091962873991,0.0175144772368316,0.5355440655028508,0.1198953288997042,CNCCCC1c2ccccc2CN(C)c2ccccc21,1,2.927973247,CNCCCC1c2ccccc2CN(C)c2ccccc21
5941,0.4422706933908371,0.729875366690501,0.0104119242265286,0.3424562941170974,0.4448147097788874,0.0235816948864559,0.0113148945787565,0.0127756549743119,0.3491768832157408,0.4187923111410264,9.134120781371808e-05,1.0,0.4955915634770945,0.3570792305864758,0.2402771053258195,0.9492274990919356,0.0,0.4192510639648469,0.0094466694204486,0.0,0.8565245068121704,0.0115247779118753,0.0125418037321661,0.1431168063059239,0.0140064392381388,0.0139625960406593,0.0348393013128922,0.4879542806707915,0.0,O=C(OCC=Cc1ccccc1)c1ccccc1,2,1.7750385359999998,O=C(OCC=Cc1ccccc1)c1ccccc1
7187,0.44043579752569,0.9378679312666502,0.0164373799956452,0.0157152297066337,0.4204841325206643,0.0336484466498584,0.1437071039532262,0.0279614071966688,0.351558847597113,0.3971945764965106,0.0691880823181922,0.892889461424437,0.6579530445003126,0.3622396627100099,0.1623768081121837,0.8234934406705193,0.0167443155356305,0.2619602992493263,0.0390510227905389,0.0,0.9948839366170515,0.0,0.0453917276868516,0.0105399478433887,0.0036267719411177,0.0,0.1749167237864397,0.488230874568217,0.0,CC[S+]([O-])CSP(=S)(OC(C)C)OC(C)C,0,4.085560278,CC[S+]([O-])CSP(=S)(OC(C)C)OC(C)C
6691,0.5751081194910499,0.7495083866332535,0.0215166570993091,0.2289917109031976,0.4595469652123187,0.0118621935246749,0.2091795455813145,0.0234621376304574,0.34914606861808,0.3779289031787122,9.134120781371808e-05,1.0,0.6665497705232214,0.357184464633639,0.2992332314277814,0.9495055621689156,0.0,0.5191670999440774,0.0195219195057559,0.0710154955383444,0.8556426789436279,0.0222986276401902,0.0321761313810211,0.2031400800222559,0.0936448175713002,0.0106436637087767,0.5908965430874643,0.488020710662442,0.2018700135597115,O=C1CN=C(c2ccccn2)c2cc(Br)ccc2N1,2,2.209869564,O=C1CN=C(c2ccccn2)c2cc(Br)ccc2N1
11170,0.5747427861309811,0.7474554359670893,0.0239315900948158,0.1126677590991201,0.4830614027977113,0.0353011962482369,0.1358735680194744,0.0320626566539712,0.3491092723869608,0.3939058858759313,0.029998971518738,1.0,0.6428269564552999,0.3572457781050754,0.2034003738013977,0.8450401676931668,0.0,0.3761665152317405,0.0318564680950413,0.0529704682847307,0.8556783011655629,0.0397451926813416,0.0386404801931425,0.1310502336775112,0.1090298314855429,0.0350396572529466,0.1745125533645948,0.4880024757683282,0.1137613420825409,CCCNC(=O)c1sc(-c2ccc(OC)c(OC)c2)nc1C,3,1.602621497,CCCNC(=O)c1sc(-c2ccc(OC)c(OC)c2)nc1C
9206,0.5759138682476237,0.7269674143135122,0.0219006710346602,0.3158627684500579,0.4236193564233017,0.0235816948864559,0.0081642460631309,0.0355006171047073,0.349035281462675,0.4651937712058376,0.0394734512273189,1.0,0.6160470879424007,0.3596723195194215,0.164160701787299,0.9622295546962653,0.006048062309157,0.4787217505327582,0.0198703327885634,0.1412016749089653,0.8566302463768962,0.0144410045370474,0.0325191010516395,0.0606041432926215,0.0345428495674741,0.0031415841091483,0.0348394670899146,0.4879538825350803,0.2362127506209155,CCCc1nc(C)cc(OC(=O)N(C)C)n1,1,3.047812047,CCCc1nc(C)cc(OC(=O)N(C)C)n1
3579,0.1196079744812892,0.7051392359137633,0.0,0.0376544992560144,0.4195483933177655,0.0,0.1416403609537495,0.0175089963668755,0.3524254231748894,0.2130846267858923,0.0875879453628142,1.0,0.518123823947531,0.3619173411590162,0.139282002816761,0.8323176966765576,0.0,0.6770270713091404,0.0321438192561196,0.0,0.3059247814575288,0.0,0.0273833862601459,,,0.0,0.1747489958660152,0.7932782956839128,0.0,CCCCSP(SCCCC)SCCCC,2,2.361034445,CCCCSP(SCCCC)SCCCC
11581,0.4394277947226994,0.7283897890248371,0.008008867950672,0.2829726950042349,0.3568538620714234,0.0126340903972739,0.0110182267774785,0.0052246875684245,0.3525897083166951,0.3312033284090271,0.038731355634728,1.0,0.460981492267459,0.3571910417048354,0.1594635129772204,0.9497375759420962,0.0,0.6099860624466789,0.0072663924857671,0.0,0.7121832768027225,0.0115556796277628,0.0058354640529867,0.108712759096654,0.0190096627068851,0.0060459814369954,0.0347353896753201,0.4883122265095814,0.0,CCC(C)c1ccc(O)cc1,2,1.787564564,CCC(C)c1ccc(O)cc1
8833,0.439427778534154,0.7148673976223818,0.008008867950672,0.298077658434206,0.2987700250050758,0.0126340903972739,0.0660271574974408,0.0052246875684245,0.3545202965712822,0.3435194894130841,9.134120781371808e-05,1.0,0.6290768411273027,0.3574577231657404,0.2806691465134596,0.9508835419712282,0.0,0.6289632086285359,0.0072663924857671,0.0219728006738215,0.7121833617056483,0.0146520146520146,0.0116086939866258,0.0659836393778577,0.0072535438822354,0.0060459814369954,0.2040017814832231,0.4883122539690114,0.0,Oc1cccc(Cl)c1,2,2.353224252,Oc1cccc(Cl)c1
5131,0.995656071930729,0.7413407245078457,0.0260179338466715,0.3434746381403656,0.3209050782801613,0.0108623524961243,0.0076645672309412,0.0101390340728975,0.3488746520338285,0.4811509007563189,9.134120781371808e-05,1.0,0.8529071077525663,0.3600874290242091,0.2765445835648333,0.9639911987160638,0.0169396951508649,0.5478178013938177,0.0236058978825811,0.0271096853185327,0.9951927712072016,0.0179449798006093,0.0304697531665153,0.0243960032341917,0.0239506741958061,0.0039269801364354,0.0608287642176961,0.4132596425455962,0.273215151173128,O=c1[nH]cc(F)c(=O)[nH]1,1,2.752,O=c1[nH]cc(F)c(=O)[nH]1
12421,0.5750585634892806,0.7109932591960869,0.0195292860112037,0.357945468814234,0.3708690543713454,0.0247454898138484,0.0111539529116824,0.0112979892194143,0.3490385132339357,0.3750745494368634,9.134120781371808e-05,1.0,0.6156990018455409,0.3570775194827306,0.226284880886238,0.949216650449842,0.0058633814946676,0.5656915009708533,0.0177187909699897,0.0265811120099755,0.8556435459947098,0.0063445084526332,0.0175231171737507,0.0786103639653104,0.0048356959214902,0.0069812980203296,0.0348082898638614,0.4876901532717533,0.0961301777093477,O=C(C=Cc1ccccc1)NO,2,1.88224251,O=C(C=Cc1ccccc1)NO
2352,0.4402858740790061,0.9361289884772638,0.0480532077040321,0.2091416217477008,0.3966044376401022,0.0758045423836435,0.2092862708017189,0.0658524888949911,0.3524241761609868,0.3699891322117181,0.0411649676886376,1.0,0.6920215566217425,0.3613740546581305,0.1980598124393267,0.969575974401786,0.0341869648899775,0.6904268401779581,0.0435983549146027,0.0,0.7124866391995417,0.0,0.0452356617293704,0.0233287394257254,0.0575264994862477,0.0,0.5909067982498607,0.4882574952216846,0.0,OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(O)(Br)Br,2,2.355341671,OCC(O)C(O)C(O)C(O)C(O)(Br)Br
7745,0.4415777096723541,0.7623085803316884,0.0135157069617371,0.277166605668314,0.5512526423278521,0.0237243870493498,0.0116740078327732,0.011754967018168,0.3488993154304499,0.3736671451717833,0.1561355901006529,1.0,0.4357281478914478,0.3567810927472881,0.1477111806140935,0.9476715343574612,0.0,0.5279400831818404,0.0122627107990158,0.0974394547137827,0.8558258298411495,0.0251343803171769,0.0118710725857609,0.3421214710370926,0.1321310636546828,0.0094468459953054,0.0348148406273392,0.4879715004923493,0.0,CC1=C(C/C=C(\C)CCCC(C)CCCC(C)CCCC(C)C)C(=O)c2ccccc2C1=O,3,1.129018061,CC(=CCC1=C(C)C(=O)c2ccccc2C1=O)CCCC(C)CCCC(C)CCCC(C)C
6729,0.5757539503341895,0.7487892339284936,0.0370434885884518,0.2893152377495176,0.4014298966064102,0.0355865805740247,0.005222420491463,0.0547726984188042,0.3417538382976589,0.4145492535836494,0.0090066018551187,1.0,0.7211313816071981,0.3623226702703558,0.1983815183744741,0.9752263116474026,0.0178468230316647,0.5293610570661509,0.0336093101776189,0.0616637058756298,0.8558970375755736,0.0185823582619016,0.0435363757485518,0.0167642240051569,0.0512502846513989,0.0031415841091483,0.0348246644835919,0.4879705491075636,0.3520920993878485,CN1C(=N)C(NC=O)C(=O)N(C)C1=O,3,1.501114708,CN1C(=N)C(NC=O)C(=O)N(C)C1=O
12157,0.5765184352051522,0.7676418742941814,0.025127179872919,0.3008657550858233,0.4895473700001334,0.0118621935246749,0.0095439718330079,0.0221368770507047,0.3489019634647041,0.4465795734585701,0.0773713700616424,1.0,0.5696532914628082,0.3584701868146293,0.1720913738193508,0.9563959858280404,0.0,0.4698156389113611,0.0227977227420484,0.0806509566098299,0.8558594398504801,0.0276419261339603,0.0327518085052466,0.147437637256988,0.0668855020008918,0.0078247811925409,0.0348151510431582,0.4879704980332818,0.1709264689322529,CCCCCCCCNC(=O)c1cnc2cccc(C)n2c1=O,1,3.100945088,CCCCCCCCNC(=O)c1cnc2cccc(C)n2c1=O
8304,0.5735988016683715,0.7403473165801099,0.0280884419723272,0.28604948876189,0.4882952579693449,0.0487071835181099,0.011202447700665,0.0379931683527554,0.3524439428432673,0.3811810800020848,0.0185727532186544,1.0,0.5674396784719453,0.3572280045842609,0.1839246515423927,0.9498883493874556,0.0060587090966886,0.3761199878205681,0.0254844560981304,0.0286317194552897,0.8538078396410371,0.0242446965330293,0.0310187843783507,0.210069509289953,0.0467755371169127,0.0112819549522427,0.0347783593941169,0.488169328730521,0.0546126970994051,COc1ccc(CCNCC(O)c2ccc(O)cc2)cc1OC,3,1.529893159,COc1ccc(CCNCC(O)c2ccc(O)cc2)cc1OC
11813,0.5736024117347538,0.7519389170051236,0.0195292860112037,0.2964935511825819,0.4469689382540762,0.0244962839219488,0.0660274021932093,0.0112589689847476,0.3473389685444482,0.4271447853737763,0.0103079165089854,1.0,0.6349775974714411,0.3571913749167406,0.2608597640024336,0.9497089982731884,0.0059250464290919,0.5861720120344891,0.0177187909699897,0.0468537340731906,0.8556593128330507,0.025602933929826,0.0240760164499116,0.1706095340452776,0.0887901075809749,0.0112819549522427,0.2040017854004155,0.4879528566144147,0.0717091544837971,Cc1c(Cl)cccc1Nc1ccccc1C(=O)O,1,3.06563448,Cc1c(Cl)cccc1Nc1ccccc1C(=O)O
1540,0.5958569595277734,0.7649311055211215,0.0145885706367901,0.2635807713551513,0.5315971042114935,0.0,0.0120206888645995,0.0397889849328651,0.3548457218798653,0.3468519054023231,0.0454203295042605,1.0,0.512167990599307,0.356420341676154,0.2224180643152388,0.9460344417348462,0.0,0.4890296970333472,0.0132361128571685,0.2087591269628456,0.7345731306543168,0.0888234574089528,0.0284850518774807,0.3801876702379264,0.1717170716369956,0.0498278198685972,0.0187922748342141,0.527605926584304,0.1914922174953407,CN1CC(c2ccn(-c3ccccc3)n2)CC2c3cccc4[nH]cc(c34)CC21,1,2.964358644,CN1CC(c2ccn(-c3ccccc3)n2)CC2c3cccc4[nH]cc(c34)CC21
5533,0.5760721873217569,0.7118847191202025,0.0200676973020051,0.1168135935481565,0.3855337107914307,0.0238309007783555,0.1356888464565951,0.035383175993197,0.3490293505981796,0.4818137146465394,0.0180546558295065,1.0,0.7392339036357792,0.3625005777418523,0.2009156758472894,0.8489015216503871,0.006048062309157,0.5452286918182535,0.0363822488820243,0.1041337306777036,0.8568391115311225,0.0125062767852494,0.0384514487729976,0.0373124423275891,0.011514283189158,0.0471237616372252,0.1745106188259164,0.4876759225297408,0.1854774830948663,CNC(=O)ON=C1CSC(C)CS1,0,4.635481776000001,CNC(=O)ON=C1CSC(C)CS1
7905,0.4405973613866438,0.7096304691689846,0.0349888160889962,0.0553052961501489,0.4999581363619919,0.0730607752771648,0.1357364718825783,0.0912947041368972,0.3524210606952379,0.2969833363123244,0.1154323868284034,1.0,0.5315570034462445,0.3624232819814237,0.112274064409874,0.8675471075644473,0.0260389815042757,0.4971131911601095,0.0366264973689409,0.0,0.8536803659315614,0.0,0.0437502939564705,0.1241608610336851,0.0383527078529681,0.0,0.1650529032521306,0.4881905103371925,0.0,CC(O)COC(C)CP(CC(C)OCC(C)O)CC(C)OCC(C)O,3,1.4269999999999998,CC(O)COC(C)CP(CC(C)OCC(C)O)CC(C)OCC(C)O
8737,0.5742237579871559,0.7109741621409263,0.0689403986618895,0.3188995997724377,0.5046458661211318,0.1214241384113574,0.0041911940243654,0.1211658111980355,0.3468280985021517,0.4235496692717664,9.134120781371808e-05,1.0,0.6517947038717379,0.3636964969181355,0.1624011032621636,0.9812422246616138,0.0496851093894101,0.4950456306264708,0.0625491639877156,0.0572634389105794,0.8562664204367351,0.0,0.0729026682909234,0.0963226458117762,0.0099178131845274,0.0,0.0349027418706375,0.4878636933253053,0.1046703895878313,O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,2,2.025452044,O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O
8351,0.574960454953082,0.7528690427996217,0.0164136265563451,0.2966830413632905,0.4684874835343973,0.0118621935246749,0.0660678956750276,0.018423908302665,0.349131483454675,0.3776254169754456,9.134120781371808e-05,1.0,0.6674495867305417,0.3569975763177684,0.3125995978516809,0.9487748525406136,0.0,0.520658060221223,0.0148919739228821,0.0926230990065251,0.8556426072263058,0.0286740378087109,0.0313137696386398,0.2381123744593389,0.1230109969378057,0.0112819549522427,0.2040105780413577,0.4880207452467396,0.1280821346164532,O=C1CN=C(c2ccccc2Cl)c2cc(Cl)ccc2N1,2,1.940465255,O=C1CN=C(c2ccccc2Cl)c2cc(Cl)ccc2N1
4135,0.577280080438354,0.7605302941593456,0.048385755854233,0.2810277868697855,0.4820874731618512,0.0471633897729119,0.0660260018732709,0.0462370148921362,0.3488660073149303,0.4437566031961841,0.0192231771562905,1.0,0.7597204712194217,0.3599490991504006,0.2310014793943081,0.9638437593064454,0.0177241211403831,0.4061651069581727,0.0439000736337349,0.0286317194552897,0.8568397448564536,0.0431987056541696,0.0633455056805415,0.0905752948465218,0.0924757164012253,0.0131150648603252,0.2040017872831332,0.4878588210922772,0.2872496329135349,COC(=O)C(CCn1cnc2c(Cl)nc(N)nc21)C(=O)OC,2,2.076022957,COC(=O)C(CCn1cnc2c(Cl)nc(N)nc21)C(=O)OC
12025,0.5736904793988173,0.7538944505247871,0.004762564579663,0.3178697409704479,0.3908069381597212,0.0,0.0124866458951287,0.0071869615932461,0.3527098940050445,0.324981663169807,0.0097486974477096,1.0,0.4659131556591614,0.3558740846076531,0.2041559693382258,0.9433363661353616,0.0,0.5597721355258096,0.0043210430847147,0.0286317194552897,0.6021951460940478,0.0220989586662641,0.0062400069129459,0.151893754449038,0.0345428495674741,0.0112819549522427,0.017467949928632,0.5356695160600368,0.0903511871916395,CNCc1cccc2ccccc12,1,3.246841093,CNCc1cccc2ccccc12
1274,0.9956564734136312,0.9365945551357522,0.0160494071537441,0.2600380679720216,0.5122016456273659,0.0353586364180732,0.0660275516071919,0.0358721178429913,0.3491334201042124,0.3491471478993304,0.0462540967518062,1.0,0.6110876595323417,0.3572025005899561,0.2136012940774372,0.9497012958437973,0.0055595223406923,0.5276859572987357,0.014561520087642,0.1316645232992037,0.9951927084351858,0.037038447682563,0.0309165788166207,0.2127297232221222,0.0241341548584259,0.0242592658094324,0.2040017885920486,0.4132595490564211,0.0534235488182016,O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1,1,3.2917375910000004,O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
8751,0.4421602319849369,0.9376490459278404,0.0140659949721886,0.0296963870440168,0.4361191510367074,0.0336788742236962,0.1358046245898196,0.0067999479165594,0.3506182469588191,0.4999010872941938,9.134120781371808e-05,0.8565440813157337,0.6006361414182789,0.3574632357548728,0.238890811440061,0.8679136321774709,0.0075394442534882,0.4437080565124648,0.0162856270541118,0.0,0.8547933852933021,0.0126890169052664,0.0265222127019364,0.0839579657657599,0.0036267719411177,0.0139625960406593,0.1650819303972571,0.4881261204044901,0.0,CP(=O)(Oc1ccccc1)Oc1ccccc1,1,3.0274773510000004,CP(=O)(Oc1ccccc1)Oc1ccccc1
4072,0.5815747402148832,0.9363558688247852,0.0250875908074189,0.2090938715750624,0.2960039896622891,0.0248148841216949,0.2092862042827629,0.0202743945989633,0.3472854549215067,0.4459860015812577,0.0050455668246433,1.0,0.8694874761104139,0.3639877921375032,0.3286723513410155,0.9799422100356472,0.0147772711857558,0.5196211728246061,0.0227618038469136,0.1393792698571775,0.9952006067910676,0.0,0.0343621142972877,,,0.0,0.5909067966490973,0.4852875138383418,0.1526925946774487,O=[N+]([O-])C(Br)(Br)CO,0,3.932058618,O=[N+]([O-])C(Br)(Br)CO
1192,0.573883853473508,0.7432893355751846,0.0981571290009699,0.2558322248154904,0.5438650181310546,0.0974143670362197,0.007355158790655,0.1143460905448265,0.3524456214470698,0.3733636575306434,0.1457873100156553,1.0,0.6334029576991784,0.3607122444861118,0.1318137964964541,0.9669695726307264,0.0793851069042302,0.5161110026939404,0.0890573085971874,0.0814948914008186,0.8544316918359643,0.0496467704092079,0.0800681917866481,0.1707830309092207,0.296782206077364,0.0241235612534103,0.0348266393907504,0.4881013797351923,0.178050390040397,NCC1CCC(N)C(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)O1,3,1.812693149,NCC1CCC(N)C(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)O1
4978,0.5748005641049001,0.7612499518326368,0.049842633464637,0.1172272453664406,0.5268079962824161,0.0718023658577546,0.1356845851649377,0.0690774039964961,0.3468393266987035,0.4446061316833748,0.0343765038626496,1.0,0.7438176438611815,0.3586886213411925,0.2554059537353051,0.8492474878805961,0.02904454724793,0.4150483245024453,0.0633968499128966,0.155473905624758,0.8567469579641908,0.0925491508519721,0.0699537987089446,0.1588727490180737,0.1447516150610489,0.082451353572431,0.1745105912050849,0.4878635955000299,0.1404923984018767,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSc3ccncc3)[C@H]2SC1,3,1.413147598,CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)CSc3ccncc3)C2SC1
6296,0.6027293652752184,0.7663892466001725,0.0586314060056612,0.2964351863652368,0.643407599592397,0.0489925678438977,0.0661518849030532,0.0223297589565691,0.348888853295648,0.4246150510104265,9.134120781371808e-05,1.0,0.6786243458776869,0.3558915226631659,0.3220513583699154,0.9434210266208743,0.0117267629893352,0.5367261996784232,0.0531958836946175,0.1408343132318679,0.8558307352255198,0.0910653265269775,0.088290828148901,0.0,0.4023299769382326,0.0364638516143519,0.2040282129177672,0.4879708780260715,0.1426410839808334,O=C(Nc1ccc(NC(=O)c2cc3ccccc3c(N=Nc3cc(Cl)ccc3Cl)c2O)cc1)c1cc2ccccc2c(N=Nc2cc(Cl)ccc2Cl)c1O,3,1.900040635,O=C(Nc1ccc(NC(=O)c2cc3ccccc3c(N=Nc3cc(Cl)ccc3Cl)c2O)cc1)c1cc2ccccc2c(N=Nc2cc(Cl)ccc2Cl)c1O
1882,0.5755056456793077,0.7406429605163103,0.0133098438211365,0.2795279931975009,0.499444077380347,0.011719501361781,0.0660275205846918,0.0192565106429134,0.3526824709973462,0.363004857784226,0.0563790003980231,1.0,0.5686481594509397,0.3572592942387193,0.2067207841554461,0.950141837862444,0.0,0.3780064727111564,0.0120759325443149,0.0463115495032625,0.85358979983438,0.0259657824489228,0.0260327920554989,0.2626262714428371,0.0766917088571814,0.0344316258080439,0.2040017876305993,0.4882211061729516,0.1085500835826678,COc1ccc(Cl)cc1N/C(=N/C1CCCCC1)c1ccccc1,2,2.73924947,COc1ccc(Cl)cc1NC(=NC1CCCCC1)c1ccccc1
5526,0.5732483361424017,0.9414282989958056,0.0533502246679467,0.0320140442638954,0.4578338441028061,0.0641810172885227,0.1359578996126809,0.0262860389827854,0.3449566720023345,0.4616161284864775,0.0145387629168595,1.0,0.7702852447301954,0.3559575702565681,0.2851737311918177,0.846092264975555,0.0298045866342459,0.5612529577230764,0.0544243099082271,0.0471268450854866,0.8553378286844072,0.0242733170746908,0.0538958085944644,0.1444141341499461,0.0823457121221682,0.0097704595929938,0.1745610704566543,0.4878236837945929,0.0585295851691607,Nc1ccc2c(S(=O)(=O)O)cccc2c1S(=O)(=O)O,3,1.747096922,Nc1ccc2c(S(=O)(=O)O)cccc2c1S(=O)(=O)O
7509,0.5741366877785594,0.7585022637162737,0.0012826857222035,0.1139314127149069,0.4504443404083171,0.0,0.1359149168625817,0.0253721997245159,0.3548439377651097,0.3211529645362528,0.0190403006249754,1.0,0.550395435435406,0.3576637569650225,0.2270637975803067,0.8449925737261831,0.0,0.5386704801155465,0.0214507641744939,0.0956853664616024,0.7118195674346414,0.0284743688347848,0.0204533424609248,0.1895417546163597,0.0615483608011545,0.0378182297736064,0.1745215227190524,0.5355624937365828,0.0735058217671578,CN1CCCC(=C(c2cccs2)c2cccs2)C1,3,1.440030163,CN1CCCC(=C(c2cccs2)c2cccs2)C1
3919,0.4417614870301245,0.7575817577302436,0.0202735604426057,0.2797665076747753,0.5157470970918533,0.0355865805740247,0.0118041851330049,0.0176011628185957,0.3489242325067518,0.4004357429836639,0.0088237253238037,1.0,0.4980564547827265,0.3569723764086799,0.2779870284489699,0.9486961106174662,0.0232287877936034,0.5264313447783069,0.0183940661985237,0.048677497658882,0.8560049254603879,0.065122432438727,0.0179108620069318,0.4015914238122708,0.2335470988592961,0.0394172614791248,0.0348246324436184,0.4879716171930647,0.0,O=C1c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccccc1,0,5.385833446,O=C1c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccccc1
7970,0.9969814549655572,0.936660236762564,0.0193115461509531,0.2601202154138821,0.5644240918964221,0.0651741149767461,0.0117025703720987,0.025092849587162,0.3524263297306426,0.4681504659070469,0.0387518210879918,1.0,0.6435092420172988,0.3568965706045587,0.2284518074477258,0.9483441403084552,0.0233054134491944,0.5730341454372927,0.0175212370467484,0.0572634389105794,0.9970798613350984,0.0348618080999103,0.0607585436454542,0.2603417587841837,0.0391595095190717,0.0188936919906109,0.0609034167307388,0.4130334295721257,0.1455697315033105,CC1(C)CNC(=NN=C(/C=C/c2ccc(C(F)(F)F)cc2)/C=C/c2ccc(C(F)(F)F)cc2)NC1,2,2.641,CC1(C)CNC(=NN=C(C=Cc2ccc(C(F)(F)F)cc2)C=Cc2ccc(C(F)(F)F)cc2)NC1
3139,0.5747609647644938,0.743501807609619,0.0100397870108276,0.1112638514328615,0.4289250417963369,0.011719501361781,0.1359566005378149,0.0360424721528767,0.6253233376627967,0.3581602722677015,0.0064948798985572,1.0,0.6893576500583604,0.3574128357314989,0.2502420685315158,0.8441814184735409,0.0,0.4966619616434563,0.0283400082613458,0.0572634389105794,0.8532398014624416,0.041306921852723,0.0346843300905787,0.094430686230866,0.0274166778706938,0.0514386619148607,0.1745235508980007,0.4882403113407609,0.1677818069701003,c1ccc2sc(SN3CCOCC3)nc2c1,3,1.449234959,c1ccc2sc(SN3CCOCC3)nc2c1
1708,0.5736096850915431,0.9388624467324408,0.0538688414259981,0.253849533956952,0.567209106921154,0.0953840607442106,0.0106268551775613,0.0595759530530841,0.3467906953923311,0.4256197283427249,0.1162758099860906,1.0,0.5747829947054984,0.3578419832291658,0.1835852694546517,0.952953079621496,0.0646162468427889,0.4143043348388286,0.0488748406099028,0.0886688716211354,0.8571894811032722,0.0182499409778268,0.0546657184449174,0.2786433378743868,0.2129038315776533,0.0037023923787444,0.0348829066380477,0.4878635127851614,0.0348707432043247,CC(=O)OC1C=CC(C)=CCC(O)C=CC(C)=CC(NC(=O)C(C)=O)C2(C)C(=O)OC(C1)C(C)C2=O,3,1.700336748,CC(=O)OC1C=CC(C)=CCC(O)C=CC(C)=CC(NC(=O)C(C)=O)C2(C)C(=O)OC(C1)C(C)C2=O
3277,0.5740470822641461,0.7562683415899485,0.0270116193907242,0.2712342370405539,0.5525641736553154,0.0596547880072919,0.0120553823645683,0.0494806015380458,0.3491057348771084,0.415781225341637,0.0743011933475881,1.0,0.5562398669791837,0.3564615961973463,0.2040511769734524,0.9461669465521172,0.0,0.3761626356078098,0.0245074621504642,0.1599621025556689,0.8565896922344399,0.0488016964367689,0.0389385802967068,0.4913595541841274,0.2398797015685893,0.0331864450099566,0.034846394858744,0.4879225535343425,0.0447592825959712,COc1cc2c(cc1OC)C1CC(CC3CCCCN31)OC(=O)C=Cc1ccc(O)c-2c1,2,2.639008104,COc1cc2c(cc1OC)C1CC(CC3CCCCN31)OC(=O)C=Cc1ccc(O)c-2c1
11781,0.5745453587848874,0.9349758839601816,0.0359864605395989,0.2695861433060371,0.5158388525130667,0.0480779788084048,0.0109928238464858,0.0604173044046259,0.3472010421653365,0.3935904494046971,0.0785708903718182,1.0,0.5764380456896591,0.3572003917761144,0.1473591058814193,0.9497872539835452,0.0060587090966886,0.3842474716674077,0.0326502756775201,0.1350075442554775,0.8558535604380823,0.011912857576339,0.0443231204351633,0.1608542910305203,0.0707766221510598,0.0052359735152472,0.0348205819451932,0.4879708629081076,0.1405043398710715,CCN(CC)C(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(C(C)=O)c1,2,2.24536278,CCN(CC)C(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(C(C)=O)c1
6156,0.5747664163888377,0.9349707934160894,0.0,0.2629774900853664,0.2693948746824149,0.011091493833384,0.0660243112707854,0.0385275666362262,0.3524437865333862,0.3700548267904674,9.134120781371808e-05,1.0,0.5206785708075784,0.3640180780276609,0.0992464679736487,0.9828680347181994,0.0,0.5168682319528957,0.0,0.0,0.570771506133613,0.0,0.0125072017329386,,,0.0,0.2040017800726135,0.5354108476270917,0.1856315946346415,C[N+](C)(C)CCCl,2,2.31040652,C[N+](C)(C)CCCl
13305,0.99565667692704,0.7469415479332505,0.0160810784061442,0.2581025840633382,0.5562442380893626,0.0345867395454742,0.011151409611705,0.0422807019871372,0.3488646995232931,0.3520164842859152,0.1039342754722426,1.0,0.5490894931027405,0.3572292727268153,0.1825941163631102,0.9499262192913048,0.0,0.5108742056982083,0.0145902552037499,0.1868936434003521,0.9951931020477618,0.0383756141435038,0.0326396829388493,0.4140907549676187,0.0892897305187653,0.0405316179350968,0.060828795883345,0.4132594863383296,0.0858943490053666,CCC(=O)N(c1ccccc1)C1CCN(CCCC(=O)c2ccc(F)cc2)C2CCCCC21,1,3.11,CCC(=O)N(c1ccccc1)C1CCN(CCCC(=O)c2ccc(F)cc2)C2CCCCC21
5889,0.5753090186909862,0.7471215480664152,0.0215602050713592,0.112679130707283,0.4761659450391444,0.0235816948864559,0.1358734339071322,0.0376618733307125,0.3491626187868336,0.3914457306294928,0.0103079165089854,1.0,0.662215860498423,0.3574515158380394,0.2221774127854757,0.8450719893504136,0.0,0.4942605512325622,0.0297049262764677,0.0821443723099485,0.855658778455342,0.0393571130168778,0.0403301239028295,0.1352948163126161,0.0654095241471157,0.0459329283512441,0.1745125529478302,0.4880099607835183,0.1873252589262111,Cc1nc(N2CCOCC2)sc1C(=O)Nc1ccccc1,2,2.578906981,Cc1nc(N2CCOCC2)sc1C(=O)Nc1ccccc1
10551,0.6032124515218811,0.967957126209848,0.0152140778716918,0.2259064865335659,0.4652464926570352,0.0120258360026808,0.0663734261363688,0.0314263549263696,0.3540156187129836,0.4067672591935669,0.0481751110970163,1.0,0.7771454113617993,0.358871305140075,0.3892912770854829,0.9572388815782849,0.0199743354133689,0.2730912788352652,0.0138036314002981,0.0539789362881981,0.9951949080315956,0.2510986509001632,0.0550327156138196,0.0387262411977756,0.1071078164083419,0.1756250977112044,0.2040473383079339,0.4876702082637963,0.1379733189529383,[O-][N+]1=NC2CC1C1C2C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl,0,5.136,[O-][N+]1=NC2CC1C1C2C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl
10647,0.5760860800866998,0.726667458832465,0.037126625626002,0.1177097441755345,0.394640585473228,0.0356930943030305,0.1356453348793505,0.0297237083120048,0.3472356205038499,0.4818382816052021,0.0282712311306783,1.0,0.7377269407819909,0.3623734722777846,0.1760372589829293,0.84935353842451,0.0171224566565738,0.5443790074927377,0.0427722203265027,0.0308318529378149,0.8568882972939483,0.0,0.0425604287146312,,0.0305022958324329,0.0,0.17450169652361,0.4876654622818329,0.2452956280974911,CNC(=O)O/N=C(/C)SC(C)C(N)=O,0,3.964,CNC(=O)ON=C(C)SC(C)C(N)=O
6386,0.5756075658481963,0.7657902352081473,0.0072368811734199,0.3141120106632195,0.5525462765993553,0.0113203362782577,0.0129620385034998,0.0455753040305437,0.3524115608133022,0.4461336511198484,0.0103079165089854,1.0,0.4771400952527572,0.3556928327741982,0.202170760700254,0.94246623603908,0.0,0.4636161812040077,0.0065659740306388,0.2167829386923521,0.7127376562618859,0.0385583542635208,0.0200056861541667,0.491888758475739,0.1669699838377231,0.0226724303887331,0.0176509284677041,0.5352094362957498,0.1176780919365325,CCNc1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)c2ccccc12,2,2.643654149,CCNc1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)c2ccccc12
8722,0.574887917760807,0.7310802550910419,0.010206061085928,0.3430402295659512,0.3754419151059954,0.0,0.0107857327376491,0.0101390340728975,0.6189973618104648,0.3259697539026754,9.134120781371808e-05,1.0,0.5303441805156587,0.3574091631939878,0.2607126557663308,0.9509730300882469,0.0,0.5343335647130582,0.0092598911657477,0.1084387412741308,0.7138171597328873,0.0103605389184842,0.0133064917442527,0.1109708116364688,0.0145070877644708,0.010815380387059,0.0175789932128462,0.5353769854676563,0.2087249990515645,c1cc(-c2ccncc2)ccn1,1,2.958119217,c1cc(-c2ccncc2)ccn1
8798,0.439918282055199,0.937793662201188,0.00365407074566,0.251623304494254,0.3636676774438721,0.011719501361781,0.0082492573895384,0.0113866123664087,0.35298537326073,0.270573599587484,0.0851686593649904,1.0,0.4381044047802315,0.3599111162878923,0.1178610781917557,0.9630750544595882,0.0,0.4950649423554126,0.0033153140209407,0.0,0.8539510346329154,0.1013328850604773,0.0067094678781023,0.0210798956867775,,0.0800591170162729,0.034752648231895,0.4882404478947385,0.0,CC(C)C12CCC(C)(CC1)O2,2,1.696871925,CC(C)C12CCC(C)(CC1)O2
2559,0.5884806126224731,0.7305112893235328,0.0332191848611413,0.2698169115993799,0.4457220924525334,0.0231092936466027,0.1358645042607202,0.0346750477594307,0.3472991841382103,0.5108072939406525,0.0190403006249754,1.0,0.756153344013331,0.3591259008457493,0.231122337751673,0.8453300010777905,0.0048868076169572,0.4417328730210034,0.0416659183563513,0.0572634389105794,0.9952013279847478,0.0338795384133199,0.0511820660854932,0.0763943100938021,0.011975337097903,0.0201448497872134,0.174512158494139,0.485285564037858,0.2845693020099794,O=[N+]([O-])c1ccc(/C=N/NC(=S)N2CCCC2)o1,2,2.5540000000000003,O=[N+]([O-])c1ccc(C=NNC(=S)N2CCCC2)o1
3292,0.5742385535021255,0.7260765663362297,0.0080405392030721,0.2994155618620483,0.2406707098182033,0.0118621935246749,0.0660244504206919,0.024689367827632,0.3472496820034602,0.3917454582456185,9.134120781371808e-05,1.0,0.7389322166964564,0.3667695547724412,0.1777796187528111,0.9952648126661524,0.0053265731627916,0.5071382420834532,0.0072951276018749,0.0616637058756298,0.8556498411337098,0.0,0.0174831018549316,,,0.0,0.2040017811214509,0.4880208964984454,0.2018520936891137,CN(C)C(=O)Cl,2,2.031570032,CN(C)C(=O)Cl
11488,0.574417731401492,0.7039060457951587,0.002565371444407,0.3188846843936666,0.2919750110318114,0.0,0.0036027546715373,0.0516986036978472,0.3524190487012365,0.2140891596071731,9.134120781371808e-05,1.0,0.4632243813706226,0.3639459762099635,0.075106407254544,0.9831594432348846,0.0,0.5286759199784474,0.0023275444047341,0.0572634389105794,0.7119549702574939,0.0,0.0131132040552581,,,0.0,0.0175337338991276,0.5354912431351302,0.3085396462796698,CN(C)CCN(C)C,2,2.184422435,CN(C)CCN(C)C
7594,0.995656803315326,0.9368211182846292,0.0267028246798234,0.2488802853966996,0.5707701079871537,0.0461635487443613,0.011485182297132,0.0610109443853882,0.3490834787680933,0.4312683949515067,0.0848941111787205,1.0,0.5776102737785441,0.3569442488844086,0.1781323592820538,0.9485620067441906,0.0055595223406923,0.4162379947473883,0.0242272947684129,0.1418038277943006,0.99519340185317,0.0638087402462126,0.0454611814798003,0.3315575282481318,0.102029148313168,0.0304625020574032,0.0608288023513549,0.4132594238963667,0.1088017518953238,COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C,2,2.792075485,COCC(=O)OC1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2C1C(C)C
4561,0.5740571530085148,0.7571081247282488,0.0197034778994041,0.3192068335161867,0.4456394741979711,0.0362157852837298,0.0112057545363024,0.031357845427058,0.3490203389192704,0.3825928998412443,0.0402155468199098,1.0,0.557887419198895,0.3570084444103612,0.1584563030032906,0.9489268038441804,0.0065578958526848,0.5113792052677707,0.0178768341085828,0.0289035036829259,0.8556634393883275,0.01366484520812,0.0252775141290042,0.137435734853554,0.0479013483916122,0.0052359735152472,0.0348089323856073,0.4880040464203095,0.076714447354451,CCOCN(C(=O)CO)c1c(C)cccc1CC,2,2.020026178,CCOCN(C(=O)CO)c1c(C)cccc1CC
11734,0.4413923189077344,0.7311690714319259,0.0067578534808685,0.3421082478409499,0.4029886465326905,0.0118621935246749,0.0117612950392255,0.0064171610508044,0.3418437954435318,0.3518131001764085,9.134120781371808e-05,1.0,0.4662245766021149,0.3566375456861053,0.26087725216287,0.9470604844886538,0.0,0.5402013950337499,0.0061313553995079,0.024338748829441,0.8546120972544805,0.0145902112202397,0.00576197378552,0.1652193035503692,0.0190096627068851,0.0130272794573251,0.0348049621852904,0.4880212301525042,0.0,O=Cc1ccc(-c2ccccc2)cc1,2,2.208532409,O=Cc1ccc(-c2ccccc2)cc1
4710,0.574331711516711,0.7457518548327577,0.0177398602505987,0.3047220368707573,0.5384165950241085,0.0235816948864559,0.0113243072359994,0.0507460803363831,0.3491374279107926,0.3550144291684001,0.0576803150518898,1.0,0.5396941041819051,0.3570284513069567,0.1762455353599495,0.9490205022033998,0.0,0.382110408476487,0.0160952569098974,0.1674973461058896,0.855657373187244,0.0459499049643091,0.0341134685216207,0.2646778084329578,0.0411758564870736,0.0289664506554546,0.0348069215098475,0.4880099035143416,0.1359357437866273,CCOc1ccccc1N1CCN(CCCCc2ccc3c(c2)CCC(=O)N3)CC1,2,2.911219418,CCOc1ccccc1N1CCN(CCCCc2ccc3c(c2)CCC(=O)N3)CC1
4988,0.5752737011249633,0.9378622719362628,0.0294146756665808,0.0307412395511399,0.4195327243331964,0.0687020052901381,0.1357304643301941,0.0398383361867193,0.3490703400552228,0.5696356952260787,0.0103079165089854,0.8347856058849035,0.6879145278201031,0.3592252120986089,0.1594243776787841,0.8698213791388335,0.0136280779575596,0.4638547518939166,0.0302113826978681,0.1196202392786927,0.8559207030949669,0.0,0.0505015787639464,0.0258174941318504,0.0072535438822354,0.0,0.1650821895664342,0.4876925029982772,0.0795100988166533,CON(C)C(=O)/C=C(\C)OP(=O)(OC)OC,0,5.102418268,CON(C)C(=O)C=C(C)OP(=O)(OC)OC
2988,0.5764798750077216,0.7523729010941054,0.0194976147588036,0.307039385584195,0.4130825683869545,0.0126340903972739,0.0089969718999858,0.0295499185758762,0.3524271866301545,0.3748551660563124,0.0489479309358998,1.0,0.5668104714479213,0.3589644265163766,0.1424239610519975,0.9586719097187324,0.0,0.4938293111629906,0.0176900558538819,0.1109120065410784,0.7212051945999731,0.0160413042753415,0.0259309623137203,0.0527131645348513,0.0512502846513989,0.0027206916466479,0.0347354648282772,0.488311930590566,0.2514666940246773,CCCCc1c(C)nc(N(C)C)nc1O,2,1.949686841,CCCCc1c(C)nc(N(C)C)nc1O
8550,0.4422700421361503,0.7268814757498098,0.0104119242265286,0.283675085896102,0.4100696414923707,0.0235816948864559,0.0109436160262988,0.0127756549743119,0.349120676069435,0.3924908413480245,0.0394734512273189,1.0,0.4877013888392812,0.3572504139779878,0.1640727619075107,0.950065051096056,0.0,0.4109404164144884,0.0094466694204486,0.0280895348853616,0.8565198975495631,0.0063445084526332,0.0123877463057353,0.0955050666797093,0.0160333704833553,0.0069812980203296,0.0348392842828085,0.4879543236719069,0.0,CCC(C)C(=O)OCCc1ccccc1,3,1.439406386,CCC(C)C(=O)OCCc1ccccc1
1065,0.4399215025827578,0.7131706069158252,0.00365407074566,0.3613401933702675,0.3888966969920191,0.011719501361781,0.0108947060293431,6.257541731269304e-05,0.6190747963040955,0.3408618242854563,9.134120781371808e-05,1.0,0.4710602384416982,0.3574502275838643,0.2474972823930125,0.9509636496334044,0.0,0.4115033750448903,0.0033153140209407,0.0,0.8539570697041878,0.0126890169052664,0.0068249575586767,0.1042948137152223,0.0072535438822354,0.0139625960406593,0.0347526913174811,0.4882403538117328,0.0,c1ccc(Oc2ccccc2)cc1,2,1.77843456,c1ccc(Oc2ccccc2)cc1
866,0.5744072115127479,0.727210704463785,0.002565371444407,0.0951778581904854,0.3668589356778701,0.0,0.1390932589040548,0.0472017375581406,0.3488637196884473,0.3036227958934502,9.134120781371808e-05,1.0,0.6739850956327992,0.3668407070196653,0.2239608136889171,0.8341032411319605,0.0,0.4812898843695591,0.043555252240441,0.1233274117512597,0.7129063502019934,0.0,0.0375794637407283,,0.0048356959214902,0.0,0.1753685874770377,0.5354932396630444,0.2057839387924666,CN(C)C(=S)SSC(=S)N(C)C,2,1.970236711,CN(C)C(=S)SSC(=S)N(C)C
11886,0.574423572233987,0.7538531779095909,0.0183416140462004,0.3354938477903196,0.4502844945686084,0.0118621935246749,0.011608643957312,0.0061593388539178,0.3473814599000113,0.4007662715090121,9.134120781371808e-05,1.0,0.5661285829396122,0.3568584540085525,0.2593099849194377,0.9481486451482388,0.0059863973747327,0.5443310126257342,0.0166412241159461,0.0,0.8556542671700277,0.0216396650564988,0.0189091227947971,0.2300226738376343,0.0680315886193951,0.012091962873991,0.0348052562948264,0.4880203472411873,0.1378951181600811,NC(=O)N1c2ccccc2C=Cc2ccccc21,2,2.0818251080000003,NC(=O)N1c2ccccc2C=Cc2ccccc21
2179,0.5755237429398561,0.9390541039816356,0.0311803479878857,0.2505913185901359,0.4365229500600065,0.0363584774466237,0.0088989512774123,0.0232548731634081,0.3417549979658528,0.4167235011466114,0.0489479309358998,1.0,0.6089273363132055,0.3592118174276263,0.1657624414636081,0.95961305557797,0.0230786374556471,0.5539971471432389,0.0282897218081571,0.0,0.8558360969437083,0.0181218493140371,0.0307814722016624,0.0694631111618223,0.0387730376799495,0.0030418257338603,0.0348171809213484,0.4879709916724345,0.1459654094176393,C=CCC1(C(C)CCC)C(=O)N=C(O)NC1=O,1,3.280190337,C=CCC1(C(C)CCC)C(=O)N=C(O)NC1=O
9600,0.5740462605078533,0.9365588327680092,0.0173004216235475,0.260658981319701,0.4828145789090702,0.0252681807945478,0.0073212000018592,0.0475288508088997,0.3524253903003227,0.2928312727731588,0.1526079886690136,1.0,0.4555867283046106,0.3609492519601259,0.0935382407694696,0.9681588431125706,0.005497857406268,0.5447517470796288,0.0156965571739013,0.0,0.7128601030106262,0.0,0.0184798687625482,,,0.0,0.0347445979546308,0.488260885672006,0.0583937157234376,CCCCCCCCCCCCCCN(CC)C(C)(CO)CO,2,2.341855095,CCCCCCCCCCCCCCN(CC)C(C)(CO)CO
10835,0.5761903439886209,0.7403952615337352,0.01093845879768,0.3191973094827017,0.393379383030526,0.0,0.0109126318120678,0.0242722381087265,0.6254319817375138,0.3245105928961758,0.0097486974477096,1.0,0.5522321173152182,0.3572486777985084,0.2133521261608064,0.950107519197084,0.0,0.503670778701109,0.0099243907257412,0.0821443723099485,0.7179746111838313,0.0378142048725496,0.0211415705392001,0.1124380099961854,0.0239506741958061,0.0234844339889417,0.0176994580152395,0.5352226829797788,0.3061160065944093,c1ccc2c(c1)CN1CCN=C1N2,2,2.284353018,c1ccc2c(c1)CN1CCN=C1N2
7845,0.4413987221027238,0.707028810302436,0.0067578534808685,0.3751616392833622,0.2911396765264202,0.0118621935246749,0.0097499051936928,0.0059087712177403,0.3473348760276572,0.3144394541089649,0.0205244918101572,1.0,0.4803464095786558,0.3583281470153193,0.1582974839272957,0.9552928588675264,0.0,0.5257657114211178,0.0061313553995079,0.0,0.8556381375230893,0.0,0.0056043810552441,0.0233287394257254,,0.0,0.0348050428297346,0.4880212086249105,0.0,C/C=C/C=C/C(C)=O,2,1.959,CC=CC=CC(C)=O
4905,0.5769962085362963,0.7487562330159014,0.0275302361487757,0.329905978021011,0.4270150115289315,0.0,0.0109285474998743,0.0101390340728975,0.3253629412059115,0.4328080390333871,0.0103079165089854,1.0,0.6202602124181179,0.3572966571115452,0.2733029049924597,0.9504591784478874,0.0,0.5152650745642492,0.0249779996767299,0.1034676713025139,0.8556680585185148,0.0212215737345836,0.0249105115810757,0.1454540179672429,0.0737783374074686,0.0093346703299649,0.0348054056751201,0.4880198652492112,0.2240134083377556,Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1,1,3.36570187,Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
3862,0.4422839413714796,0.9389486003435724,0.0227755893822126,0.2648892665826521,0.4518688449923319,0.0371303743192227,0.0660273813519325,0.0164210811358595,0.3473295050484803,0.4447589235222826,0.0083561779174827,1.0,0.6032112689264494,0.356700895809626,0.3040805634192012,0.94733212309082,0.0114845687697843,0.5888018019842742,0.0206641403710421,0.0706502983327036,0.8556596348879864,0.0745395305332979,0.0231880092831906,0.2045561116344298,0.1003282530013378,0.0334325657901548,0.2040017854433899,0.4879394584080491,0.0,O=C(O)C1(O)c2ccccc2-c2ccc(Cl)cc21,3,1.416057621,O=C(O)C1(O)c2ccccc2-c2ccc(Cl)cc21
6866,0.574133073618303,0.93637894385255,0.0379817494408044,0.1159548938976202,0.5065661360886292,0.0599401723330797,0.1356454615849482,0.0572802464462035,0.3472089419659256,0.4286263963858243,0.0635058479857055,1.0,0.6719716528583881,0.3572192132628347,0.2153909481352134,0.8493477076507979,0.028494342345041,0.391181728609595,0.043548068461414,0.0207670701090875,0.8560463134032072,0.142803674955153,0.0508425276665271,0.1133481126575325,0.1050459118881142,0.1418175868499181,0.1745017013511406,0.4878991662129524,0.1066736750801651,Cc1ccc(OCC(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)cc1,2,2.288604507,Cc1ccc(OCC(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)cc1
12256,0.4411018783163054,0.939888240021694,0.0109622122369801,0.0212422178085865,0.4389770399901026,0.0335766908642588,0.1429066418506701,0.0206073596724051,0.3513566988139982,0.4284295956387685,0.0681714385393314,0.8833867438413213,0.5948580984133808,0.3596549189873582,0.1481884673386778,0.8269885876002855,0.006668792743928,0.532607142672459,0.0249959591242973,0.0622072743309023,0.85400342782772,0.1121218441638065,0.0321314811703361,0.0456037057445697,0.0072535438822354,0.1170662750667576,0.1748346622888836,0.4882527112985819,0.0,COP(=S)(OC)OC1C2(C)CCC(C2)C1(C)C,1,3.0466574580000003,COP(=S)(OC)OC1C2(C)CCC(C2)C1(C)C
7040,0.9956556946390956,0.7132693733191752,0.0151744888061917,0.3361888544284293,0.386361090953538,0.0344440473825803,0.0106895864475872,0.0199684871732826,0.349025784702186,0.4031894438731077,9.134120781371808e-05,1.0,0.682678713634645,0.3574388043198333,0.2101686296704017,0.9509909812438524,0.012488484332974,0.3751181930287371,0.0137677125051633,0.024880933399369,0.9949611362032358,0.0103605389184842,0.0243297484484309,0.0953070480613632,0.0140064392381388,0.0060459814369954,0.060828749896089,0.4132596489353725,0.0960709724409741,COc1ccc(NC(=O)CF)cc1,0,4.262882796,COc1ccc(NC(=O)CF)cc1
8621,0.6090296800200352,0.9380086303878864,0.0816722421267245,0.1184552782108125,0.5719770800583971,0.1087900480140835,0.1356453020567258,0.0967053452866898,0.346850788157263,0.4542372732530921,0.0340700170675212,1.0,0.7535883010262809,0.3572013559960443,0.2480607942240314,0.8493923556510866,0.0413151473272297,0.5191375023160675,0.0831881611321635,0.0871028271774041,0.8562988644335143,0.1465903076833475,0.1017850937099583,0.190349712292159,0.1852527105237456,0.0678593417009894,0.1745017066070718,0.4878636935264857,0.2153825801704743,COC1(NC(=O)C(C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)COC21,3,1.716404046,COC1(NC(=O)C(C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)COC21
4266,0.5760715550434725,0.7117945497900644,0.0200676973020051,0.1165067610585005,0.3555193302593472,0.0238309007783555,0.1357756916229339,0.0294008533014804,0.3490400777139222,0.4818558388811155,9.134120781371808e-05,1.0,0.8019461778667772,0.3641045273195487,0.2344355441743498,0.8479819757591528,0.006048062309157,0.5486624436351597,0.0363822488820243,0.0811665270860909,0.8568388917518013,0.0063445084526332,0.0383319742514363,0.0163284169869357,0.0048356959214902,0.0365019088063243,0.1745148498695897,0.4876759498889298,0.2184617784407538,CNC(=O)ON=C1SCCS1,0,4.8067789780000005,CNC(=O)ON=C1SCCS1
6203,0.4400425670374315,0.935423904887099,0.00365407074566,0.2659791808679966,0.3673302281002547,0.011719501361781,0.0096116265400373,0.0129117818656008,0.3418317766344274,0.2681094677579593,0.0579548632381597,1.0,0.4323979238298481,0.3585024551538215,0.1156962358123661,0.9561866675340696,0.0,0.4927335185772701,0.0033153140209407,0.0311036371654511,0.8535842074552492,0.0,0.0061419923850685,0.0220629595605014,,0.0,0.0347571466468169,0.4882213297755909,0.0,C=CC(C)(CCC=C(C)C)OC,3,1.35097124,C=CC(C)(CCC=C(C)C)OC
11421,0.5747185134975596,0.7619419297850843,0.0062511134424671,0.3195160086796822,0.3940710157801932,0.0,0.0123479420062845,0.0051008047451051,0.6253480245510402,0.3575998199087781,9.134120781371808e-05,1.0,0.4704288945375373,0.3560908960480367,0.2671214436210666,0.9443945144902324,0.0,0.559608763096848,0.0056715935417826,0.0953952961841062,0.6133893553453562,0.0533550132502759,0.0069242260846083,0.169885173125072,0.0615483608011545,0.0277998834197327,0.0175687696553144,0.5354239747309267,0.1002582298153784,c1ccc2c(c1)[nH]c1ccccc12,3,1.348203581,c1ccc2c(c1)[nH]c1ccccc12
4044,0.5737017844090662,0.9352091135298064,0.0224826302975118,0.2731990023369252,0.4276262963135446,0.047020697610018,0.0107027377517979,0.0191966309181015,0.3490167655912672,0.4648478279375961,0.0290638767060961,1.0,0.6278189788561824,0.3574375166155569,0.2035089470702378,0.9508634331375332,0.0117922654643389,0.4187047197752618,0.0203983405470447,0.0914111896735886,0.8566864830436771,0.0514704013165773,0.0320456950063109,0.0664144256040311,0.0456588129002588,0.0191901754672374,0.0348454592166187,0.4879216542349115,0.0723168448630238,CNC(=O)Oc1cccc2c1OC(C)(C)O2,1,3.3710250630000003,CNC(=O)Oc1cccc2c1OC(C)(C)O2
13051,0.5742606662589769,0.9390347010991794,0.0719016607612977,0.2495526285126706,0.5523360124602968,0.0987570325603943,0.0117692734096568,0.0743833663559061,0.3489088181900633,0.4330808111663946,0.0452273302842094,1.0,0.6336886891466541,0.3566578396567124,0.2158540572947967,0.947087427572889,0.0744116354329642,0.5300838112953246,0.0652358973437976,0.0761597813331232,0.8560133697907466,0.0580818025193059,0.0595935324057961,0.166740365378719,0.3663836139577404,0.0201101714389705,0.034844239572999,0.4879714848151791,0.0729925394743049,CN(C)[C@@H]1C(=O)/C(=C(\N)O)C(=O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)C3C[C@@H]12,2,2.47172188,CN(C)C1C(=O)C(=C(N)O)C(=O)C2(O)C(=O)C3=C(O)c4c(O)cccc4C(C)(O)C3CC12
3417,0.4426023817007496,0.7085597083252055,0.0208238484530572,0.275390072581326,0.5240992027237775,0.0471633897729119,0.0076743071096867,0.0254887345313112,0.348870471669881,0.3932960798525037,0.1830748380412138,1.0,0.457335488103924,0.3607710614201104,0.1110952734859395,0.9672644656544256,0.0,0.4098289944711163,0.0188933388408972,0.0561790697707233,0.856833192676643,0.0,0.0249393211966008,0.1663161307922931,0.0123601527643702,0.0,0.0348578545041807,0.4878635274685107,0.0,CCCCC(CC)COC(=O)CCCCCCCC(=O)OCC(CC)CCCC,2,2.176096521,CCCCC(CC)COC(=O)CCCCCCCC(=O)OCC(CC)CCCC
2824,0.4402576431192271,0.7402812256819483,0.00730814149132,0.3275943670846321,0.3875411587317853,0.023439002723562,0.0110098933940702,0.014436951364793,0.341774788066401,0.380206862280618,0.0095658209163945,1.0,0.5055086404785324,0.3572009690713493,0.1794735031880835,0.9497578572825386,0.0,0.3761217220237796,0.0066306280418814,0.0,0.8538059616098761,0.0126890169052664,0.0125935819073217,0.0991158672616313,0.0239506741958061,0.0052359735152472,0.0347676469164922,0.4881693287305206,0.0,C=CCc1ccc(OC)c(OC)c1,2,2.253378456,C=CCc1ccc(OC)c(OC)c1
6402,0.4423434204311711,0.9379385544094236,0.0156139274332429,0.2565364315496155,0.5211644375875865,0.0345101948086376,0.011139569881548,0.0060968568336358,0.349142737716526,0.4000099465598259,0.0776459182479123,1.0,0.4858625087281469,0.357231385054045,0.1916040378385011,0.9499700788321168,0.0,0.3663821477506355,0.0141664122411594,0.0524282837148027,0.8565635344518059,0.1508345448415031,0.0193566928263576,0.2637048190807756,0.0771232744034252,0.1806047473305007,0.0348443764366355,0.4879116662477225,0.0,CC1(C)C(C=C2CCCC2)C1C(=O)OCc1coc(Cc2ccccc2)c1,1,3.762339111,CC1(C)C(C=C2CCCC2)C1C(=O)OCc1coc(Cc2ccccc2)c1
13227,0.6057667596093219,0.7122210607099078,0.0110691027138304,0.2187808456045773,0.371413791999727,0.0,0.4200407968043618,0.0193747825076058,0.3529466513999674,0.3255528003171201,9.134120781371808e-05,1.0,0.6400242472983365,0.3574512073051371,0.2390631381278455,0.8653147659243671,0.0,0.5183293718467017,0.010042923079686,0.0772823860601279,0.7428538594969776,0.0125062767852494,0.025590965210804,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.9999563732281656,0.5239096129105344,0.3097990003912542,CN(C)/N=N/c1ccc(I)cc1,2,2.681,CN(C)N=Nc1ccc(I)cc1
10450,0.6024020632051268,0.7132555210353956,0.0280963597854272,0.3561479229914253,0.4252229987745918,0.0126340903972739,0.0109029311470764,0.0052246875684245,0.3544952100728736,0.3510393069654719,9.134120781371808e-05,1.0,0.6141656271755865,0.3574226065443124,0.2425283091250626,0.9509709202219784,0.0,0.5324544323175613,0.0254916398771573,0.024880933399369,0.7400905084394198,0.0250125535704988,0.02526914700149,0.1444189948129345,0.0191754998287492,0.012091962873991,0.0347354107882846,0.4883120633935243,0.2284950574210154,Nc1ccc(/N=N/c2ccc(O)cc2)cc1,2,2.039,Nc1ccc(N=Nc2ccc(O)cc2)cc1
431,0.5754635386780691,0.742686038740515,0.0264613313802727,0.2833144754292172,0.5603259399300462,0.0697623676465452,0.0108221011046697,0.0730576441473334,0.3488890775377377,0.5027653233338103,0.0959333974815129,1.0,0.5829713623563751,0.3574079151534251,0.1737063372376494,0.9509706127974528,0.0,0.4961819061490134,0.0240081895080907,0.106155529247865,0.8558755465014501,0.0496535492017971,0.0544108021043744,0.2827859837798613,0.0667792653270041,0.0253380445351907,0.0348213744405303,0.487970876596412,0.1624947904574546,CC1COCC(C)N1C(=O)C[n+]1ccc(-c2cc[n+](CC(=O)N3C(C)COCC3C)cc2)cc1,1,3.1329813360000003,CC1COCC(C)N1C(=O)C[n+]1ccc(-c2cc[n+](CC(=O)N3C(C)COCC3C)cc2)cc1
12809,0.5740452181102425,0.7635794730797377,0.0085908272135236,0.3047954938859791,0.5532585715928913,0.023439002723562,0.0124548989331861,0.0387297960058681,0.352722416658217,0.3500785554274651,0.0379892600421372,1.0,0.4954976730674883,0.3562469059665637,0.2063003583050811,0.9451476267893922,0.0,0.3750405446402889,0.0077944002442484,0.0286317194552897,0.853761265446874,0.0453941662638755,0.0203497919424179,0.4660901168067187,0.145213076251479,0.0422721469179956,0.034764927322588,0.4881801319082375,0.0425649253115261,COc1ccc2c(c1)CCC(c1ccccc1)=C2c1ccc(OCCN2CCCC2)cc1,1,3.148966103,COc1ccc2c(c1)CCC(c1ccccc1)=C2c1ccc(OCCN2CCCC2)cc1
12519,0.5765876242268606,0.7565402416324516,0.0393990379857083,0.3188421253080193,0.4824275864437747,0.023439002723562,0.0110395431888289,0.0387621823722447,0.3524371352619329,0.387339852255319,0.0095658209163945,1.0,0.6241966835184398,0.3571770073833265,0.1811272904641748,0.9496813956413662,0.0,0.3775508028511903,0.0357464844381386,0.1412016749089653,0.853760562378782,0.0293733126218162,0.04435304700548,0.1464529436568605,0.0983885863805949,0.0076760701868949,0.0347669551933953,0.4881716524209473,0.2712580718167475,COc1cc(Cc2cnc(N)nc2N)cc(OC)c1N(C)C,2,2.335218892,COc1cc(Cc2cnc(N)nc2N)cc(OC)c1N(C)C
7196,0.5760812489248963,0.7408089969584419,0.0123517884360339,0.1202112096923694,0.5026145929281735,0.0,0.135542155408461,0.0358305658007794,0.3544765179975279,0.3274862713789161,0.0409576424125007,1.0,0.5550587106056545,0.3569962914970477,0.1913321007425115,0.8521854411313287,0.0,0.5197842334241916,0.0202941757511538,0.0616637058756298,0.7157821135710971,0.0323859843376568,0.0340159504782597,0.1458122708391479,0.0417504605456483,0.0104719470304945,0.1745026603887615,0.5352145214824773,0.2065353716252703,Cc1ccc(N=CN(C)SN(C)C=Nc2ccc(C)cc2C)c(C)c1,1,3.0725231610000003,Cc1ccc(N=CN(C)SN(C)C=Nc2ccc(C)cc2C)c(C)c1
9363,0.4434576843042324,0.9399121837754856,0.0244779191987173,0.032036198770562,0.457951069159025,0.0546149223323305,0.1359277686442942,0.0279331560078012,0.3457108672644702,0.4552780322561672,0.0480128361232578,1.0,0.6105987896843181,0.3571329521755378,0.1901922718019231,0.846022461749235,0.0100431069485116,0.4103390939192409,0.0252186562741329,0.0532422525123669,0.8556187121567621,0.0602060205901922,0.0382050616480984,0.0933149577029018,0.0406773778846502,0.0280842084494424,0.174551464788164,0.4879170647255918,0.0,CCOC1Oc2ccc(OS(C)(=O)=O)cc2C1(C)C,2,1.950796711,CCOC1Oc2ccc(OS(C)(=O)=O)cc2C1(C)C
3571,0.34476455205558,0.4913623220961189,0.0,0.2862495355014232,0.1572283478293697,0.0,0.0660754928650817,0.011950590455684,0.352017521867157,0.2384585617502347,9.134120781371808e-05,1.0,0.5845240895729156,0.3641039159753096,0.2353745833002619,0.9825983782880992,0.0,0.7395239027227927,0.0,0.0514471734594843,0.2997006771641988,0.0,0.0110001057902603,,,0.0,0.2040105825089411,0.796496959687647,0.0,ClCCCl,2,2.13512168,ClCCCl
10526,0.4399148097686378,0.5227235397501653,0.00365407074566,0.3426909378640342,0.2904098105702824,0.011719501361781,0.0086847194658612,0.0067413735579888,0.3522974648430796,0.3157812025125929,0.0205244918101572,1.0,0.463089744505385,0.3592882896407623,0.1282523216128264,0.960013596187244,0.0,0.3782693371831099,0.0033153140209407,0.0,0.8533593829080904,0.0,0.0064627936413905,,,0.0,0.0347525881300121,0.4882404112645457,0.0,C/C=C/CO/C=C/C,3,1.251,CC=CCOC=CC
733,0.4425735075130086,0.725889361777988,0.0295334428630812,0.2618335889618308,0.5840304249889557,0.0489925678438977,0.0092007860869616,0.0224553625521826,0.3468281023860779,0.3969339641767141,0.2858099236504218,1.0,0.4382598425094776,0.3591162002483551,0.1107966240706936,0.9591912955755316,0.0118500928581839,0.5795569698045727,0.02679549577055,0.0561790697707233,0.8558330249623594,0.0,0.0224766881212521,0.2468284174491636,0.0124525101288137,0.0,0.0348565823236191,0.4878636938192685,0.0,CCCCCC=CCCC(CCCCCCCC(=O)O)C(CCCCCCCC)CCCCCCCCC(=O)O,3,1.751955823,CCCCCC=CCCC(CCCCCCCC(=O)O)C(CCCCCCCC)CCCCCCCCC(=O)O
7560,0.576163981721215,0.7607472672006679,0.0070547714721193,0.298128026003646,0.4499187049647639,0.0,0.0660273934776092,0.0097176174564247,0.354501544544945,0.353493940311181,0.0199652727488814,1.0,0.5640470209513523,0.3572691074736759,0.2581856534952847,0.9500405982484792,0.0,0.4655589859875939,0.0064007471130187,0.0506045201291112,0.7204139409241007,0.0566555795969057,0.0201213302378855,0.1909386853239039,0.0454874728812801,0.0276641534113084,0.2040017852842622,0.5351792637907388,0.1492340359195031,Cc1nc2ccccc2n1Cc1ccc(Cl)cc1,2,2.06706409,Cc1nc2ccccc2n1Cc1ccc(Cl)cc1
1008,0.4423082186552509,0.9379479416830068,0.0153724341336922,0.2576765565445918,0.417000604119163,0.0353011962482369,0.0110153080935258,0.018946063281924,0.3491487481807598,0.4418528514722625,0.0377962608220861,1.0,0.5348602682304017,0.3572031831333328,0.1967234947491724,0.9498303118179235,0.011618231437381,0.4127436233860769,0.0139473069808372,0.0,0.8565489221987826,0.1068505572283057,0.0187615041599791,0.075441372891659,0.0239506741958061,0.0699817375824204,0.0348416902481604,0.4879382274704473,0.0,CCOC(=O)C1OC1(C)c1ccccc1,3,1.576387679,CCOC(=O)C1OC1(C)c1ccccc1
8140,0.5746767789872023,0.9374704058700084,0.0184207921772006,0.2460382549400458,0.48401816252542,0.0473072791171139,0.0110052552481656,0.0551039896335715,0.3491276605689145,0.408597149229722,0.0735590977549972,1.0,0.5362458893409705,0.3572155337010437,0.1613227364274943,0.9498888786873146,0.0058740282821991,0.4135750950732163,0.0167130619062157,0.1123581395414466,0.8565499529488564,0.0645335250243291,0.0259293162793053,0.2245170359729453,0.0772962781697412,0.0793800605109622,0.0348409488589453,0.4879418943504158,0.0638471534701276,C[N+]1(C)C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2,2,2.204248402,C[N+]1(C)C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2
9009,0.574082208670115,0.705112403146412,0.0115837605653318,0.319468667905912,0.2933363230902311,0.0,0.0040615718219164,0.0314798062343212,0.3524228677165493,0.2162185385425356,0.0205244918101572,1.0,0.4632243813706226,0.3635917012524149,0.075106407254544,0.9814842698203736,0.0,0.5409601587195326,0.0105098687164382,0.0572634389105794,0.7118598661215919,0.0,0.0125541319146645,,,0.0,0.0175044282134078,0.5355721038989254,0.2953852776160938,CCN(CC)CCN,2,1.974625319,CCN(CC)CCN
1182,0.5737925294987647,0.7405526803588244,0.0511728260654407,0.1187167932548018,0.5456961016408741,0.0943267795458238,0.1356642474386497,0.0626708049855823,0.3471473799596358,0.5487820719006166,0.0586052871757957,1.0,0.6518687283564788,0.3572280371020427,0.1841493244471529,0.8490501792212733,0.0182164986494271,0.4422468667763345,0.0555162443203246,0.0589213878231765,0.8580851573864456,0.0126890169052664,0.0688326367797304,0.2114991697428945,0.0885997489222762,0.0052359735152472,0.1745026140578702,0.4877626426689649,0.0776846537404808,CCOC(=O)Oc1ccc(CCNC(=O)C(CCSC)NC(C)=O)cc1OC(=O)OCC,2,2.128532196,CCOC(=O)Oc1ccc(CCNC(=O)C(CCSC)NC(C)=O)cc1OC(=O)OCC
11434,0.4415779157467674,0.7094131482774716,0.0135157069617371,0.3266042627269421,0.2680811909648863,0.0237243870493498,0.0065082991449129,0.011754967018168,0.3468741627618046,0.3267805000739732,0.029998971518738,1.0,0.5453926297511543,0.361325568602622,0.1524673386776728,0.9694299748030988,0.0,0.5188361169711468,0.0122627107990158,0.0,0.8558131361991862,0.0,0.0111431844661762,0.0258174941318504,0.0072535438822354,0.0,0.0348147687888427,0.487971596286365,0.0,CC(=O)CC(C)=O,2,2.179649838,CC(=O)CC(C)=O
10809,0.4435391528709136,0.7525152252105994,0.041097408895663,0.3289092985455923,0.5014151114214073,0.0827499703469367,0.011782403821967,0.030045896883033,0.3488535955613049,0.4566909699126957,9.134120781371808e-05,1.0,0.5528115808120708,0.356724558694275,0.361587268830859,0.9474198328918516,0.0294405513309703,0.4848564165127085,0.0372874050394209,0.048677497658882,0.8579401021141884,0.0930607837606394,0.0428694753934584,0.2689608215453218,0.2222305579875626,0.0323663826050702,0.0349015077059278,0.4877936003356214,0.0,O=C(c1ccc2c(c1)C(=O)OC2=O)c1ccc2c(c1)C(=O)OC2=O,3,1.5081198480000002,O=C(c1ccc2c(c1)C(=O)OC2=O)c1ccc2c(c1)C(=O)OC2=O
12955,0.9958092601088018,0.959682963506902,0.0423484233654664,0.2344061850083293,0.5734994380689031,0.1052465722117844,0.0108423922323851,0.0594661857529971,0.3471303676830778,0.4103792486564653,0.1325478797256494,1.0,0.5903282889214558,0.3575751015370403,0.1857366854512265,0.9515813854353786,0.0757573364028831,0.4192845767126296,0.0384224421256801,0.1316471404967074,0.9952912576259868,0.0965913418935704,0.0542885247751188,0.2848566613097131,0.120640751347222,0.0692042518021581,0.0608378418050852,0.4132079073738015,0.0,CCCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,2,2.104280499,CCCC(=O)OC1(C(=O)COC(C)=O)CCC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C
3969,0.5747161602825213,0.7624769567906675,0.0198697519745046,0.2961142610296817,0.4163464154349937,0.0244962839219488,0.0660676161587623,0.0162971983125401,0.3473408734469726,0.4356497434357159,9.134120781371808e-05,1.0,0.7327913619161618,0.3565388178881226,0.3601797860941344,0.9465928042325784,0.0059250464290919,0.5325282750999158,0.0180276934681489,0.050673107861276,0.8556593204624828,0.0282756575722847,0.0299448437648831,0.133709563279319,0.1019930505182757,0.0085902537228937,0.2040105743254976,0.4879529049056871,0.08504780736258,O=C(O)c1c(Cl)ccc2cc(Cl)cnc12,2,2.043480708,O=C(O)c1c(Cl)ccc2cc(Cl)cnc12
12606,0.5751923339129477,0.7731975554528809,0.0238840832162156,0.2809510673516819,0.5409481961839823,0.0354438884111308,0.0660276371363992,0.0299171418492105,0.3488883008015587,0.3849829437126823,0.0665955756991949,1.0,0.6028348698058724,0.3566198832467439,0.2234035493437432,0.9469826604194036,0.0,0.3751435042710294,0.0216698694348161,0.1212161098547778,0.8558537315211764,0.0710186641172733,0.0382425740369623,0.3595229637902712,0.1822684406925391,0.0474419395318552,0.2040017900750115,0.4879708756356965,0.0890951584479928,COc1ccc2c(c1)c(CC(=O)NC1CCCC1)c(C)n2C(=O)c1ccc(Cl)cc1,3,1.753254086,COc1ccc2c(c1)c(CC(=O)NC1CCCC1)c(C)n2C(=O)c1ccc(Cl)cc1
13212,0.5736625303870062,0.7520590655275067,0.0230725073734634,0.2288434401102691,0.4462323089454632,0.0126340903972739,0.2092162215489649,0.0175027023858419,0.3543523568183966,0.3304285146395912,0.0655688092315981,1.0,0.638137220238411,0.3572423738315269,0.2080379395190093,0.9494059450542104,0.0,0.6118887125012554,0.020933532084553,0.0941974282087955,0.7113029288998066,0.0306118044100921,0.0301888276979424,0.1786982795139661,0.0660814092949368,0.0226724303887331,0.5909052763071256,0.4883121305234822,0.1323726933248742,Nc1c(Br)cc(Br)cc1CN[C@H]1CC[C@H](O)CC1,3,1.4509999999999998,Nc1c(Br)cc(Br)cc1CNC1CCC(O)CC1
62,0.4426016075244137,0.7107084007780932,0.0208238484530572,0.2790782254457396,0.4584938891813442,0.0471633897729119,0.0086174617649189,0.0244719548651831,0.3488620016155035,0.4336576474354515,0.0983536170365257,1.0,0.499055807033069,0.3593532361414214,0.1308306214778952,0.9601402662901196,0.0118500928581839,0.4143640091522972,0.0188933388408972,0.053162224019951,0.8568675865726433,0.0,0.0247156744505235,0.0976758990440799,0.048578036923063,0.0,0.0348577964156288,0.4878635151029589,0.0,CC(C)CC(C)OC(=O)C=CC(=O)OC(C)CC(C)C,3,1.588227424,CC(C)CC(C)OC(=O)C=CC(=O)OC(C)CC(C)C
11975,0.5773006189792678,0.7547460627636277,0.169852926621667,0.2778177707650556,0.724511211461926,0.1438901160412971,0.011903060529792,0.1776891996512849,0.3470097113619237,0.4207845823734552,0.2356308403338078,1.0,0.632157963995989,0.3566594549952782,0.1778769409435167,0.9472061776285462,0.1074383452704049,0.509257941486806,0.1541064276862842,0.3250798684724418,0.8572712024215324,0.0909913727704076,0.1761499557383952,0.0,0.0,0.0665860596814138,0.0349062685648865,0.4879708538329778,0.2281802518258848,CCNC(=O)C1CCCN1C(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1,3,2.207516242,CCNC(=O)C1CCCN1C(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1
8867,0.5747599163968233,0.7435426914781246,0.0063857162651675,0.1111533720684206,0.4369639998907237,0.0,0.1360908423040813,0.027653606149391,0.3491417050437478,0.3580998789944432,0.0269280305009007,1.0,0.634839410360386,0.3574128357162088,0.2500476868363845,0.8428305524886809,0.0,0.4897574697262273,0.0365510676891578,0.0572634389105794,0.7167254392553954,0.0349624134000897,0.0333265866045112,0.0962030808163389,0.0387730376799495,0.0415041006689608,0.1745369448157231,0.535411267887551,0.1534141639449016,CCN(CC)C(=S)Sc1nc2ccccc2s1,3,1.6728041669999998,CCN(CC)C(=S)Sc1nc2ccccc2s1
2906,0.4394212341588448,0.4913623220961189,0.008008867950672,0.3203680156043841,0.1572283478293697,0.0126340903972739,0.0052658400511528,0.0119034857091006,0.352017521867157,0.225801314656049,0.0197823962175663,1.0,0.4632243813706226,0.3624904326270964,0.0715997301373125,0.975622815653595,0.0,0.6976549213241879,0.0072663924857671,0.0289035036829259,0.7110135519512314,0.0,0.0055000528951301,,,0.0,0.0347352889189132,0.4883123311881979,0.0,CCCO,2,1.50700396,CCCO
6694,0.5736079529125593,0.7405265905853253,0.0224826302975118,0.2895381742053423,0.52973325886221,0.047020697610018,0.0660276135180405,0.0331948356337908,0.3250770524685526,0.3929703574166405,0.0185727532186544,1.0,0.6047285417372184,0.3565885271255569,0.2373129597898373,0.9468172294715376,0.0060587090966886,0.3794723033222902,0.0203983405470447,0.0506045201291112,0.8557014516118947,0.0242446965330293,0.038120173264081,0.2709925268439966,0.0713376142231936,0.0112819549522427,0.2040017897348756,0.4879977111207668,0.0433958680303021,C#CCOc1ccc(CCNC(=O)C(OCC#C)c2ccc(Cl)cc2)cc1OC,3,1.739714713,C#CCOc1ccc(CCNC(=O)C(OCC#C)c2ccc(Cl)cc2)cc1OC
11380,0.6027311079785915,0.7482605031802608,0.0977770739721688,0.289952646770957,0.6324726411941868,0.1417755536445235,0.0115650866900167,0.0887990168350647,0.3468507106496308,0.4499007125182909,0.0383550131047673,1.0,0.67476162838338,0.3570683378771102,0.2412732728221062,0.9491643873827276,0.0589017682594368,0.4091029931904736,0.0887124872038935,0.0497618667987381,0.8580015162494301,0.0326339354133075,0.1118082487727611,0.3560507082256831,0.3152269461187281,0.0165179284674899,0.0349292732196596,0.4878586845266452,0.1473555811964265,COC(=O)c1ccc(C(=O)OC)c(N=NC(C(C)=O)C(=O)Nc2ccc(NC(=O)C(N=Nc3cc(C(=O)OC)ccc3C(=O)OC)C(C)=O)cc2)c1,2,2.311245121,COC(=O)c1ccc(C(=O)OC)c(N=NC(C(C)=O)C(=O)Nc2ccc(NC(=O)C(N=Nc3cc(C(=O)OC)ccc3C(=O)OC)C(C)=O)cc2)c1
9623,0.4422991993458585,0.936139102685454,0.0184207921772006,0.2692645572486254,0.3347116954935741,0.0362157852837298,0.0082140013678407,0.0235997855999718,0.3417593161613562,0.4240036888759381,0.0287893285198262,1.0,0.5434581485270018,0.359698983674698,0.1430094019005838,0.9620182070814866,0.0114845687697843,0.417768350859754,0.0167130619062157,0.0,0.8565237069318151,0.0,0.0177008655950425,0.0105399478433887,,0.0,0.0348412003265101,0.4879406189004575,0.0,C=CCOC(=O)C(C)(C)O,2,2.428092623,C=CCOC(=O)C(C)(C)O
9190,0.574898816793193,0.7686740789571569,0.0449415071557235,0.3143826527567578,0.4952847242974429,0.0480588742414044,0.011427424898497,0.0264975397914444,0.3472795081849298,0.4578264029655219,9.134120781371808e-05,1.0,0.6532898308510645,0.356850809559213,0.3251243058204819,0.948169366949878,0.0169652964548725,0.377815798193805,0.0407751297570086,0.0530777646239325,0.8560574108766974,0.0516336687334086,0.0441383538727532,0.2043931553688496,0.2332047371139448,0.0159689996974503,0.0348521030687453,0.4878989557634684,0.1134289932068603,O=C(O)c1cc(O)c2c3nc4ccccc4oc-3cc(=O)c2n1,3,1.488901676,O=C(O)c1cc(O)c2c3nc4ccccc4oc-3cc(=O)c2n1
6602,0.9965236694515612,0.9361525303354252,0.0166234486034957,0.2754061760757365,0.4890549253521167,0.044449251013048,0.0661092903880851,0.0110722843636215,0.3490874451647797,0.4685244301584178,0.0188623620866269,1.0,0.814152074116756,0.3572601524786463,0.3362264542244772,0.9497953425448918,0.0175160882192648,0.5397831531236316,0.0150823440670964,0.0271096853185327,0.9966177326795832,0.0286189950419611,0.0538387483226995,0.1588326167835981,0.0969198345263169,0.0092917411603943,0.2040193741592249,0.4131884122392844,0.1100462618108927,O=C(NCc1ncc(C(F)(F)F)cc1Cl)c1c(Cl)cccc1Cl,2,2.039792439,O=C(NCc1ncc(C(F)(F)F)cc1Cl)c1c(Cl)cccc1Cl
3217,0.5772367645153353,0.9363803759944992,0.0446327124448227,0.1159546960847421,0.5284323850291501,0.0594112875862039,0.1356454893080196,0.0558142420498032,0.3472093562513268,0.4291264352612662,0.0635058479857055,1.0,0.690483818620263,0.3571203518508624,0.2405242606218323,0.8493475300715491,0.0338283710778552,0.443900937076187,0.049582442844058,0.0451058189385285,0.8573417018246029,0.1627925631815299,0.05769094696339,0.122883824950696,0.2039120728158729,0.1526874646791521,0.1745017027641623,0.4868961973705077,0.141119960163335,Cc1onc(-c2ccccc2)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O,3,1.603624971,Cc1onc(-c2ccccc2)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O
3771,0.4422703485937116,0.7141240539023574,0.0104119242265286,0.2844130077074008,0.4292453120089603,0.0235816948864559,0.0098323094877202,0.0127756549743119,0.3490755665165787,0.4120014475610487,0.079597656839415,1.0,0.4577828898245734,0.3583694384383338,0.1259163056499501,0.9555135659263956,0.0,0.4140194797393547,0.0094466694204486,0.0265811120099755,0.8565201285061488,0.0,0.0123753209646865,0.1010989546178396,0.0183156671414398,0.0,0.0348392936470116,0.4879542939371718,0.0,CC(C)=CCCC(C)=CC(=O)OCCC(C)C,3,1.502192155,CC(C)=CCCC(C)=CC(=O)OCCC(C)C
6437,0.5746721727344728,0.7548742217661774,0.0229576990835131,0.2711060144570649,0.404153370285239,0.0237243870493498,0.0660253780222458,0.0229644416282562,0.3485268090778546,0.39140784025884,0.0080257011527572,1.0,0.6957688817111589,0.3569826278288872,0.320212576394952,0.9486948924877148,0.0110775855649256,0.5321646455493334,0.0208293672886621,0.048677497658882,0.8558215246088186,0.0260880415912947,0.0234253539942458,0.1116953048231285,0.1323839235092896,0.0099729615734309,0.2040017833348416,0.4879715020467524,0.07837214220009,N=C1C(=O)c2ccccc2C(=O)C1Cl,2,2.366409361,N=C1C(=O)c2ccccc2C(=O)C1Cl
9145,0.5741172650642745,0.9391359877071964,0.0164571745283952,0.2658777608293107,0.4957281228115962,0.0235816948864559,0.066068000655825,0.030898091307775,0.3491314344874698,0.3666872920966982,0.0085390544487978,1.0,0.6736238581994021,0.3570164204779154,0.2766806674918428,0.9488133923340276,0.0056825382207575,0.5202923140343554,0.0149314847075303,0.146135751861184,0.855657097682689,0.0539206838483966,0.0389283302553269,0.2424617996199858,0.0776295671536904,0.0282413118232314,0.2040105804695843,0.488009928784211,0.1170901748526013,O=C1CN2CCOC2(c2ccccc2Cl)c2cc(Cl)ccc2N1,2,2.292675375,O=C1CN2CCOC2(c2ccccc2Cl)c2cc(Cl)ccc2N1
11550,0.4422610112999521,0.5017655201571292,0.0104119242265286,0.3425002057059062,0.2013510263114029,0.0235816948864559,0.0039034368485911,0.013284044807376,0.3417829198370827,0.476109589583333,0.0103079165089854,1.0,0.5593394369276623,0.3637457266330512,0.1303713858964276,0.9816937925783974,0.0,0.4109042262535398,0.0094466694204486,0.0,0.8552734540855829,0.0,0.0117447463624677,,,0.0,0.0348391279453444,0.4879545197970125,0.0,CCOC=O,2,1.382556736,CCOC=O
3651,0.4394238977848628,0.725064480958005,0.008008867950672,0.2665229274698907,0.3203385613453064,0.0126340903972739,0.0077119156653447,0.0113950958760366,0.3530657701927166,0.2464629889219972,0.0666872473541497,1.0,0.4379473440926377,0.3603233390067291,0.1026018572902611,0.9650627100472404,0.0,0.6859745916995758,0.0072663924857671,0.0,0.7113022946551847,0.0051802694592421,0.0056610714241297,0.0612533319278681,0.0145070877644708,0.0222143542724669,0.0347353345855867,0.4883122868007838,0.0,CC(O)C1CCCCC1,2,1.7857195419999998,CC(O)C1CCCCC1
12533,0.5769656178360336,0.7078246385751827,0.0130723094281359,0.1183683213634561,0.3138858754230306,0.011719501361781,0.1360066991782351,0.0169872122786659,0.3252514373742563,0.3475217038230063,0.0103079165089854,1.0,0.7486505402277234,0.3632782187494858,0.2483243089729342,0.8434839737852896,0.0,0.3966747096832838,0.0324742730913596,0.0,0.8535961443369613,0.0,0.0242096145549098,0.0169152438915214,,0.0,0.1745255358188565,0.4882403807559606,0.1183400211477054,CCOC(=S)SCC#N,1,2.885283122,CCOC(=S)SCC#N
10067,0.573607339609244,0.7305123779725311,0.0151744888061917,0.1165550792911493,0.4156940841703485,0.0235816948864559,0.1356452529233829,0.0185283268263595,0.3491164978598419,0.3556852039500044,0.0259842716813427,1.0,0.6464067318996539,0.3572620920195011,0.2168418341024795,0.8493695477791278,0.0,0.3750909916019518,0.022855192974264,0.0,0.855657222668168,0.0345443220781745,0.0255101143609678,0.103201726702242,0.0552588208840253,0.0484364850011892,0.1745016958703769,0.4880091456255676,0.0840091414596475,COc1ccc(C2NC(=O)C(C)S2)cc1,3,1.445792901,COc1ccc(C2NC(=O)C(C)S2)cc1
12771,0.5959617126928844,0.9371630797351576,0.0246679467131178,0.2530256364428095,0.5165343484725688,0.0343675026457437,0.0115390291285376,0.0278369569070141,0.3526083510432255,0.3977827449069239,0.0768936999665854,1.0,0.5902467010900206,0.3567641454875812,0.1899646914087485,0.9476568640103564,0.0057442031551818,0.3764142467040041,0.0223810635584849,0.0472526904630545,0.8558065427271957,0.0603970836903031,0.0412909248386417,0.1660710530252582,0.0336417009830163,0.0249481017156804,0.034814655574582,0.4879881972899282,0.1492504104093382,CCCC1OC(Cn2cncn2)(c2cc3ccccc3o2)OCC1(C)C,2,2.550763857,CCCC1OC(Cn2cncn2)(c2cc3ccccc3o2)OCC1(C)C
13302,0.5765022272106941,0.9367481289567738,0.0429620538807181,0.1156503935334276,0.5620801023285219,0.0476618015567111,0.1358724756076691,0.0761912305527357,0.3488821614565686,0.4958138235007489,0.1136637523676583,1.0,0.7262639016962431,0.3612026140448905,0.2050230295462919,0.8477538704836315,0.0120961246183141,0.5305821374723521,0.0844165873457732,0.1145268778211588,0.8572122731117989,0.0767278449115026,0.0988495147084619,,0.0613069276241044,0.2362453164115272,0.1745409367367533,0.4875996969085774,0.2174898299856051,CC(C)/N=C1\S/C(=N/OC(=O)N(C)SN(C)C(=O)O/N=C2/S/C(=N\C(C)C)SC2(C)C)C(C)(C)S1,1,3.711,CC(C)N=C1SC(=NOC(=O)N(C)SN(C)C(=O)ON=C2SC(=NC(C)C)SC2(C)C)C(C)(C)S1
11417,0.6033891173188033,0.9414288413135768,0.1417090599576396,0.0320194571315439,0.6499108091173047,0.0768151076857966,0.1359585819390867,0.0314481511338973,0.3449566455441072,0.4722950761304975,0.0145387629168595,1.0,0.7389569279907081,0.3559288274300067,0.2714245084810654,0.8461032165480676,0.0524471222811767,0.533038521737403,0.1345916919595552,0.0497618667987381,0.8553539485155923,0.0809541921434835,0.1381796347863815,0.4887276839255817,0.3057213562233696,0.0304178701773564,0.1745611072025597,0.4878236837961432,0.2826398296062362,Nc1ccc(N=Nc2ccc(N=Nc3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)c(N=Nc5ccc(N=Nc6ccc(N)cc6N)cc5)c(O)c4c3N)cc2)c(N)c1,2,2.461326442,Nc1ccc(N=Nc2ccc(N=Nc3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)c(N=Nc5ccc(N=Nc6ccc(N)cc6N)cc5)c(O)c4c3N)cc2)c(N)c1
7035,0.4425897756719168,0.9391420066020184,0.0327837051406401,0.2500569048913392,0.5254729810071791,0.0699540832197685,0.0112945349224543,0.0378256428565195,0.3488905732400927,0.4412699568650252,0.0754196314701397,1.0,0.5508431424619411,0.3571874629508753,0.2154497522479107,0.949672463862228,0.0227334385781865,0.3790235040712322,0.0297444370611159,0.1574915687308518,0.8567977580256408,0.1150519859055179,0.0377610220843478,0.2327518381341288,0.2421781073018273,0.0651620779146507,0.0348615873302251,0.4878936470178249,0.0,COCC1OC(=O)c2coc3c2C1(C)C1=C(C3=O)C2CCC(=O)C2(C)CC1,0,4.121514119,COCC1OC(=O)c2coc3c2C1(C)C1=C(C3=O)C2CCC(=O)C2(C)CC1
7163,0.5736109777237928,0.9408205810691478,0.0618777093766701,0.0331467505797221,0.55822845181662,0.0967420048895837,0.1359015355905541,0.0322575186013018,0.3449388978870873,0.5535360784804477,0.0182982050323845,1.0,0.7009453135321159,0.3566129530682064,0.2794830819906341,0.847394842504713,0.0318820193389406,0.5045794400724334,0.0621612399202599,0.0492196822288101,0.8562610550588217,0.0774409420759437,0.0736366348234985,0.3418949114637072,0.1248953622807115,0.034234304484662,0.1745621818551704,0.4877607468804439,0.038953967755721,Cc1cccc2c1NC(=O)C2(c1ccc(OS(=O)(=O)O)cc1)c1ccc(OS(=O)(=O)O)cc1,2,2.089462647,Cc1cccc2c1NC(=O)C2(c1ccc(OS(=O)(=O)O)cc1)c1ccc(OS(=O)(=O)O)cc1
3195,0.5750207539237822,0.9354283903674284,0.0256853856964706,0.2546500194918735,0.5328698967406527,0.0480791759897129,0.0112749066149059,0.0555400405901745,0.3545060272389382,0.3885014369239036,0.055728576460387,1.0,0.5486946421080342,0.3572035959478687,0.1850717705602141,0.949853460036674,0.0060587090966886,0.0085130659501256,0.0233041791634489,0.0805178186001643,0.9951953705696778,0.0460278886384178,0.0329987633075062,0.2974162281943683,0.0668863403646166,0.0340088435490394,0.0347631009259858,0.4882064943486917,0.0937011825801168,C[N+]1(CC(O)COc2cccc3c2CCC([O-])=N3)CCC(c2ccccc2)CC1,2,2.59606352,C[N+]1(CC(O)COc2cccc3c2CCC([O-])=N3)CCC(c2ccccc2)CC1
360,0.4425986812287998,0.7280551667792085,0.0208238484530572,0.272541381456036,0.4237827558064982,0.0471633897729119,0.0078324857886156,0.0254887345313112,0.3488884274534127,0.3971677116079031,0.0584224106444807,1.0,0.5267123638910837,0.3602170628582225,0.1428510199222158,0.964453457092337,0.0,0.4093375070135259,0.0188933388408972,0.0,0.856833342685196,0.0084593446035109,0.0244995268547601,0.1291561469017473,0.0349164124699611,0.0181379443109865,0.0348577310676325,0.4878635261001208,0.0,CCOC(=O)C1CCC(C(=O)OCC)CC1,2,1.918992493,CCOC(=O)C1CCC(C(=O)OCC)CC1
8543,0.1350549891438199,0.7069823357375806,0.0,0.3714130082934699,0.204328640270571,0.0,0.0099479378738519,6.257541731269304e-05,0.3416182798700747,0.2488745588640738,0.0103079165089854,1.0,0.374577300826533,0.3581094977577486,0.1312192054314445,0.9542675077422896,0.0,0.6168475446716486,0.0,0.0,0.5734065422320606,0.0,0.0,0.0129087470659252,,0.0,0.0024603939464413,0.7871951529852079,0.0,C=CC(=C)C,2,1.5055007740000002,C=CC(=C)C
4649,0.4394279586271892,0.7316015598559773,0.008008867950672,0.3036485150160431,0.3897503728477042,0.0126340903972739,0.011345123158936,0.0052246875684245,0.3548196271861652,0.3342943657568545,0.0379892600421372,1.0,0.4627041260849984,0.3569459097764293,0.1897711458581367,0.948549591595,0.0,0.5956859055751428,0.0072663924857671,0.0,0.7121836405566311,0.0167359490870049,0.0058518597655957,0.1511418179779746,0.0190096627068851,0.0217539019827372,0.034735394797833,0.4883122100707647,0.0,Oc1ccc(C2=CCCCC2)cc1,2,1.789368904,Oc1ccc(C2=CCCCC2)cc1
5278,0.5958598470574825,0.7417076475231351,0.0253330430135196,0.2866424827675338,0.4724935784870987,0.0118621935246749,0.01097028982635,0.0220286072592552,0.3488391544769785,0.4163235577660839,0.0485715884059391,1.0,0.5982761248741071,0.3572458379607348,0.1994019416223509,0.9500443428930992,0.0,0.4890907858677866,0.0229845009967493,0.0529704682847307,0.8558419859190326,0.0225375006214616,0.0323078915404206,0.1471232986320623,0.0365600736479559,0.0106088868825269,0.0348150576232802,0.4879702886367384,0.1843558649526681,Cc1ccc(=O)n(CC(=O)NC(C)Cc2ccccc2)n1,2,2.335,Cc1ccc(=O)n(CC(=O)NC(C)Cc2ccccc2)n1
11936,0.5745023228932704,0.7438023664879405,0.0195609572636037,0.2886596894271225,0.4162435215102715,0.0237243870493498,0.0109414477429452,0.0237000602608346,0.3489148511662016,0.4065810766205794,0.0192231771562905,1.0,0.6250606871739095,0.3572451860637463,0.2146449453660342,0.950044735829214,0.0059970441622643,0.5417159254086029,0.0177475260860975,0.0286317194552897,0.8558461323516233,0.0431742012384725,0.0256536937280257,0.1062302744002598,0.0512502846513989,0.021196698065425,0.0348150331749462,0.4879712931847532,0.17403673639541,CCN1C(=O)NC(c2ccccc2)C1=O,2,2.134026152,CCN1C(=O)NC(c2ccccc2)C1=O
8339,0.4414307657755982,0.7399449539533238,0.0184207921772006,0.3382953852269366,0.3730309628905,0.0362157852837298,0.0109240690949788,0.0182580713425923,0.3418333514161078,0.3906537673269985,0.0103079165089854,1.0,0.5597969873106867,0.3572443129932616,0.2076249197266739,0.9499364638712284,0.0,0.3847174216496568,0.0167130619062157,0.024338748829441,0.8546383042275558,0.0144410045370474,0.0181394806531527,0.1025493948772267,0.0239506741958061,0.0052359735152472,0.0348083966532464,0.4880054748858142,0.0,CCOc1cc(C=O)ccc1O,2,1.774497365,CCOc1cc(C=O)ccc1O
1255,0.5769779144147098,0.9383835656294588,0.021112848631208,0.256491863918707,0.5610540897901957,0.0235816948864559,0.0117975234913932,0.0375768894484511,0.3254007092198973,0.4033843786092812,0.0547119326815263,1.0,0.5179432178301324,0.3568915523621497,0.2084249291069277,0.9483349832935428,0.0107496830524058,0.4107116055713259,0.0191555467753811,0.0286317194552897,0.8565268347035564,0.0252709871266166,0.0255958317767255,0.2622251800010116,0.017271424783737,0.0331111969964304,0.034839392747948,0.4879539011328558,0.0735454934429667,CCOC(=O)C1(c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1,1,3.311320357,CCOC(=O)C1(c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1
7613,0.5772649926714004,0.7753387592773384,0.0404916961935113,0.2832736696874531,0.4487263904371708,0.0252681807945478,0.0077727673623917,0.0421246736295758,0.3488936473984856,0.4712077019824287,0.0187556297499695,1.0,0.6999401994299805,0.3598601932716098,0.1934053049845226,0.9633695847830624,0.023782210502066,0.4707168823525441,0.0367378459438587,0.0616637058756298,0.8559161747964728,0.0457941026522391,0.0514159312867801,0.0665469998588237,0.0599266313583953,0.0131150648603252,0.034820379162739,0.4879707562591064,0.2954505239532473,Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O,2,1.706284125,Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O
13106,0.4395909885601001,0.9580120315712756,0.016017735901344,0.2391825022840706,0.4879743607649014,0.0252681807945478,0.011860210304777,0.0160488181940844,0.3253919442195314,0.3353291604416722,0.0841520155861297,1.0,0.4710602384416982,0.3564395119406602,0.185691134907187,0.9460792203484102,0.0055595223406923,0.5536421332580934,0.0145327849715342,0.0236892679203112,0.7123706246745158,0.0939448258110565,0.0117556165396275,0.2762330621522354,0.0962106536458378,0.0755397184366632,0.0347446700893734,0.4882607696773882,0.0,C#C[C@]1(O)CCC2C3CCc4cc(O)ccc4C3CC[C@@]21C,2,2.49,C#CC1(O)CCC2C3CCc4cc(O)ccc4C3CCC21C
6388,0.4423234538482565,0.707852370653492,0.0177200657178487,0.3215178417096105,0.3797070212097563,0.047020697610018,0.0082432920727031,0.0328120493963403,0.3415564055287406,0.4126739413523637,9.134120781371808e-05,1.0,0.5563755546459658,0.3596653571765565,0.1588782178479773,0.9617404816379684,0.0059250464290919,0.3763882790773926,0.01607729746233,0.0265811120099755,0.8565519849878273,0.0,0.0252552484521145,0.0230484430189493,,0.0,0.0348437179101563,0.4879295215032802,0.0,C=COCCOCCOC(=O)C=C,2,1.979071444,C=COCCOCCOC(=O)C=C
8297,0.581834263219833,0.9378703551381384,0.045119657950474,0.0212423621240981,0.4971445354590235,0.0579382783131009,0.142906713038909,0.0172035663666257,0.3468505762180251,0.5111749369018151,9.134120781371808e-05,0.8523465210182328,0.7984482937871529,0.3574391946271417,0.2865613257287991,0.8269886942390244,0.0164424079778425,0.446582286213186,0.0559867818465903,0.1889112937367233,0.9953586077148971,0.0188198835219952,0.0693085734369865,0.1330362062721816,0.0170601060039653,0.012091962873991,0.1748346672649529,0.4852275369519974,0.1050520787881338,COP(=S)(Oc1ccc([N+](=O)[O-])cc1)Oc1ccc([N+](=O)[O-])cc1,1,3.074374488,COP(=S)(Oc1ccc([N+](=O)[O-])cc1)Oc1ccc([N+](=O)[O-])cc1
2931,0.4422695850231772,0.7078267309557671,0.0104119242265286,0.3052195451042852,0.38049852317827,0.0235816948864559,0.0066316910824931,0.0127756549743119,0.3491202574343407,0.3895833483181727,0.0868458497702233,1.0,0.4605344185908996,0.3613748979166851,0.105958613495402,0.9701558771166282,0.0,0.4102529853744769,0.0094466694204486,0.0280895348853616,0.8565175104081292,0.0,0.0123935693681968,0.0381548734403403,,0.0,0.0348392725052192,0.4879543526063968,0.0,CCCCCOC(=O)CCCCC,3,1.395139936,CCCCCOC(=O)CCCCC
9665,0.4429700321824732,0.728325509528467,0.0208238484530572,0.2954179257121757,0.3813424227582286,0.0471633897729119,0.0091156502292235,0.0249803446982472,0.3470125856599275,0.4404458630085632,0.0397479994135888,1.0,0.5563755546459658,0.3588629056719402,0.1588782178479773,0.9578426650762458,0.0118500928581839,0.4824718830892839,0.0188933388408972,0.0243809785274503,0.857359808681046,0.0,0.0244451984216715,0.0233287394257254,0.0305022958324329,0.0,0.0348693386893505,0.4879179858126211,0.0,C=C(C)C(=O)OC(=O)COC(C)C,3,1.315753494,C=C(C)C(=O)OC(=O)COC(C)C
5041,0.5770292236050218,0.7620081143130262,0.0449415071557235,0.2499161506407548,0.4603069499883034,0.0496217725536028,0.1355730146450701,0.0596071111380356,0.3526360657781444,0.4346974578925112,0.0350417539664295,1.0,0.7710847534625187,0.3599308948027588,0.2330403334622047,0.8507614736232548,0.0235101560228801,0.5014875802757628,0.0547116610693054,0.0,0.8534808334353599,0.0797086295808121,0.0580943391885123,0.0850178556683512,0.1196864569740547,0.0417787761195254,0.1744982677742318,0.4882024558845742,0.2760373079498575,OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](S)[C@@H]1O,2,2.499529767,OCC1OC(n2cnc3c(O)ncnc32)C(S)C1O
8626,0.5740791749173135,0.7287224245898982,0.0115837605653318,0.3336230280496056,0.3726211489341615,0.0,0.0106955951421394,0.0132945681030514,0.352465869471077,0.3166447625572738,0.0205244918101572,1.0,0.4924846045054522,0.3574222985289725,0.1456078571995511,0.9510017693384162,0.0,0.4721142905586158,0.0105098687164382,0.1070253057093176,0.7128208036629197,0.0115556796277628,0.0129141906268428,0.083763600884902,0.0048356959214902,0.0060459814369954,0.0175043329804113,0.5355730396414555,0.202571382310723,CCN(CC)c1ccc(N)cc1,1,2.914480671,CCN(CC)c1ccc(N)cc1
4465,0.4437615393706755,0.9378665357283106,0.0296799224054316,0.030739970345556,0.4902806398748,0.0557996044339642,0.135730563043544,0.0253081867370363,0.3489979188093635,0.5706266488689414,0.0103079165089854,0.8232285056678137,0.7178893382607013,0.3565319165019533,0.2536092985658842,0.8698211996207433,0.0133485723954359,0.4061370704492509,0.0304520392952712,0.1280883606261602,0.8580905715341941,0.0285878932900049,0.0575062648145778,0.1376552600356857,0.0668855020008918,0.0084423393700178,0.2040105826159034,0.4877339417149111,0.0,Cc1cc(=O)oc2cc(OP(=O)(OCCCl)OCCCl)ccc12,1,3.431874533,Cc1cc(=O)oc2cc(OP(=O)(OCCCl)OCCCl)ccc12
1105,0.4414177893313589,0.706963054539253,0.0067578534808685,0.2970455007401458,0.4571758178609632,0.0118621935246749,0.0660254425867167,0.0053620662121454,0.3473329839778817,0.3360135658945216,0.1618995918462795,1.0,0.4491357599858417,0.3608994690756468,0.1128631529197842,0.9679057226470844,0.0,0.5483056206678858,0.0061313553995079,0.0280895348853616,0.8556368567141379,0.0,0.0112374275954221,0.0303714376059328,,0.0,0.2040017863412148,0.4880211301237852,0.0,CCCCCCCCCCCCCCCCCC(=O)Cl,3,1.659239616,CCCCCCCCCCCCCCCCCC(=O)Cl
1572,0.4413990987622165,0.7386238351260073,0.0067578534808685,0.2608721158616936,0.3825506319167973,0.0118621935246749,0.0082248582361468,0.0059087712177403,0.347275232086316,0.2935821803803268,0.079597656839415,1.0,0.4180255570060848,0.35989631750092,0.1000616093512354,0.9629233023677602,0.0,0.5193308285612723,0.0061313553995079,0.0258894014028364,0.8556382879048318,0.0,0.0055919584427771,0.0488379495220399,0.0575264994862477,0.0,0.03480505533428,0.4880211672460161,0.0,CCCCC(C)C(C)C(C)C(C)=O,3,1.33769612,CCCCC(C)C(C)C(C)C(C)=O
6078,0.6027331157655424,0.9422050901893356,0.1422910192204912,0.0320192532374562,0.6547174894386854,0.1536302153715932,0.1360417811475427,0.0628337268504819,0.3449565422070785,0.4802273208948789,0.0494193352282489,1.0,0.7624475610336623,0.3559364791883475,0.2839607102446301,0.8461005578108837,0.082313373849847,0.535777655324913,0.1411397065426266,0.0968887118842248,0.8559903464978423,0.0823754240517765,0.1472452737611892,0.487024384370891,0.4101531544727773,0.0273948794588586,0.1745799027443633,0.487823683796089,0.1274216480048182,Cc1cc(-c2ccc(N=Nc3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(N)c4c3O)c(C)c2)ccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(N)c2c1O,3,2.148569819,Cc1cc(-c2ccc(N=Nc3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(N)c4c3O)c(C)c2)ccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(N)c2c1O
4086,0.5753080094197178,0.7455989499548268,0.0352738573605969,0.3421317983814496,0.3401581854073326,0.0244962839219488,0.0066189214239272,0.0213354276403325,0.3473626057639628,0.455939357907523,9.134120781371808e-05,1.0,0.7437534001039182,0.3609532885228609,0.2474302325581395,0.9688229330165083,0.0059250464290919,0.5459317629807074,0.032003735565094,0.0542193706370654,0.8556592391170369,0.0115556796277628,0.0303931847386216,0.0281700780688232,0.0345428495674741,0.0036275888621972,0.0348385603114852,0.4879528007659481,0.3590094074253948,Nc1nccnc1C(=O)O,2,1.7038802480000002,Nc1nccnc1C(=O)O
6175,0.4422689199908804,0.7078236168640933,0.0104119242265286,0.316153133785139,0.2924617834393019,0.0235816948864559,0.0059516338569679,0.0127756549743119,0.3491315204871862,0.3894327658566102,0.0394734512273189,1.0,0.5048191033865701,0.3618631354379555,0.1143505040082547,0.9724236869635152,0.0,0.4098539512557699,0.0094466694204486,0.0280895348853616,0.8565170842907908,0.0,0.0120570896884085,0.0243960032341917,,0.0,0.0348392498408837,0.4879544263864575,0.0,CCCC(=O)OCC,3,1.065013176,CCCC(=O)OCC
12103,0.6024186133379283,0.7517755812018941,0.0213701775569587,0.2989361297446636,0.4114310882039949,0.0,0.0112042828045046,0.0256227673606933,0.352778236789225,0.3249712979612242,0.0298055055200924,1.0,0.5355493326061087,0.356995449713667,0.1523226951633969,0.948862275623904,0.0,0.5315380586745997,0.0193890195937572,0.0,0.7398348823466476,0.0161929921688284,0.025594105858394,0.0615319606365214,0.0406773778846502,0.0052359735152472,0.0191555249697776,0.5251133239308577,0.3211743454965153,Cc1cccc(C)c1N=NC(N)N(C)C,2,2.323258416,Cc1cccc(C)c1N=NC(N)N(C)C
7947,0.5740537099230563,0.7272416538522875,0.0240582751044161,0.3006132897083498,0.5044561984873664,0.0371303743192227,0.0094444217545589,0.0479011137506748,0.3491168910107621,0.3316096621982113,0.124001673011956,1.0,0.4880104989763478,0.3587417813812723,0.1176962013095094,0.957360010329147,0.0,0.5014430128419809,0.0218279125734092,0.085352973795941,0.8556515771896411,0.0,0.0244256900769744,0.0465658979710749,,0.0,0.0348080006247808,0.4880064210504876,0.0518544612877521,CCCCC/C=C/C/C=C/CCCCCCCC(=O)N(CCO)CCO,3,1.545,CCCCCC=CCC=CCCCCCCCC(=O)N(CCO)CCO
9260,0.5764401726122117,0.9412365181537552,0.0540707456600486,0.0315729307971301,0.5256762579896507,0.0679899123434873,0.1359127964746527,0.0503075085581767,0.3467741266934388,0.4488137263799738,0.03675513496694,1.0,0.7287791848029769,0.3572646648988489,0.2376696045579875,0.8463978040984662,0.0279191272939178,0.4223027644467121,0.0520680303873852,0.0498191036720149,0.856722406202332,0.0356413477613503,0.0705581160789909,0.1555814738072733,0.0965084760096438,0.0144235390613911,0.1745499623401841,0.4878738959437804,0.1791573287427154,Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC2COC2)n1,3,1.733913808,Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC2COC2)n1
2575,0.5741132153080108,0.7551494966921249,0.0164571745283952,0.2958079996468851,0.5112657607059778,0.0235816948864559,0.0660695602600636,0.0374512858528376,0.3491117052879385,0.3980917090046954,0.0302735197050079,1.0,0.6212723208090218,0.3572472302202411,0.2104298595126597,0.949730469586096,0.0,0.3884429518274975,0.0149314847075303,0.0792362395844009,0.8556626399539505,0.0223858127279747,0.0381668017874848,0.2190708242003888,0.0894159678076787,0.0115157840980762,0.2040105829089725,0.4880099816952222,0.0987709388086231,CCN(CC)CCNC(=O)c1cc(Cl)cc(Cl)c1OCc1ccccc1,2,2.7910000000000004,CCN(CC)CCNC(=O)c1cc(Cl)cc(Cl)c1OCc1ccccc1
7516,0.5749194906636983,0.7310802550910412,0.010206061085928,0.350269614627595,0.3754419151059954,0.0,0.0099388160736521,0.0101390340728975,0.618997361810465,0.3321348128055591,9.134120781371808e-05,1.0,0.5303441805156587,0.3581871107170724,0.2607126557663308,0.9549475711851813,0.0,0.5288403252537099,0.0092598911657477,0.0542193706370654,0.7157023751506792,0.0103605389184842,0.0134801988441055,0.0887033161588275,0.0145070877644708,0.010815380387059,0.0175840794177684,0.5353721714958374,0.2114497603897812,c1ccc(-c2ccccn2)nc1,1,3.193647664,c1ccc(-c2ccccn2)nc1
3642,0.5743378624141748,0.7514809024430413,0.002565371444407,0.3102057020252374,0.4771503896452268,0.0,0.0112891725977316,0.0324965859004493,0.3530539769355271,0.3148803802467969,0.0285147803335563,1.0,0.4709416768125661,0.3571690820809484,0.1790519088816571,0.949667928941526,0.0,0.4906256569121863,0.0023275444047341,0.0783935862540279,0.7138233560699826,0.0216396650564988,0.0142266116206264,0.2450559348242232,0.0447712474836367,0.012091962873991,0.0175263117939584,0.5355103796756704,0.1275188319074099,CN(C)CCCN1c2ccccc2CCc2ccccc21,1,2.963501402,CN(C)CCCN1c2ccccc2CCc2ccccc21
2384,0.5737269946097288,0.7444732996630719,0.1118826580098576,0.2558256850208711,0.5546196198141711,0.1353166382280415,0.0073595322716134,0.1422360454111929,0.352445621096581,0.3856683361021372,0.1449438868579681,1.0,0.6452834746836426,0.360712243751713,0.1397764142771858,0.9669694217888324,0.0976228991287204,0.5200436065892104,0.1015103895404176,0.0814948914008186,0.8544339297160803,0.0528086488082407,0.0917264598786251,0.1223758070486559,0.3713923605043026,0.021273458271392,0.0348485421446762,0.4881013588196257,0.1335401511497826,NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,3,1.685296471,NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(O)C(O)C1O
13065,0.4422532314323006,0.9349721928863404,0.0147667214315406,0.2631023066575014,0.3930409016108179,0.0244962839219488,0.0080376073656003,0.0112589689847476,0.3472784086772779,0.3932540025985572,0.0970624250713951,1.0,0.4549299252087643,0.3600332900048065,0.1050752565993122,0.9636766877498216,0.0059250464290919,0.5803231332067635,0.013397747885275,0.0280895348853616,0.8556538907838662,0.0,0.0112360137068553,0.0267339716560422,,0.0,0.0348385591725549,0.4879529864178188,0.0,CC(C)(C)CCCCCCCC(=O)O,2,1.98659833,CC(C)(C)CCCCCCCC(=O)O
451,0.1366927479716624,0.9585020076162436,0.0,0.2315710476112453,0.3641763743115196,0.0,0.1355731147663181,0.0048612694010388,0.3541271795987775,0.2733015488324008,0.0566946702564209,1.0,0.4497614344806672,0.3579173194931594,0.1541730237261628,0.8507338496240081,0.0,0.6053604510484785,0.0139365313122968,0.0207670701090875,0.5912864447752207,0.1475840275756107,0.0058343607476296,0.054767175521626,0.0048356959214902,0.221352690995106,0.1744982641618714,0.7868699720952901,0.0,CC1=CCC2CC1(S)C2(C)C,2,1.748975763,CC1=CCC2CC1(S)C2(C)C
11632,0.4394215296736665,0.5084062396768333,0.008008867950672,0.3020243290611553,0.2904098105702824,0.0126340903972739,0.0066858816346154,0.0119034857091006,0.3524253841525919,0.2280734481611064,0.0576803150518898,1.0,0.4284499156363017,0.3612636956409638,0.0831845781411222,0.9696846069861748,0.0,0.6975963117950452,0.0072663924857671,0.0289035036829259,0.7110137728812567,0.0,0.0056613356235497,,,0.0,0.0347352986077531,0.4883122973616609,0.0,CCCCCCCO,2,1.371669992,CCCCCCCO
10735,0.442270666458368,0.7107981977156874,0.0104119242265286,0.3312564490193003,0.3554031574933864,0.0235816948864559,0.0108982801659247,0.0060968568336358,0.347364644190103,0.39226623019579,0.0200569444038362,1.0,0.5286706772879272,0.3572750662114676,0.2036746680575554,0.9501811451604492,0.0,0.4152685447909838,0.0094466694204486,0.0302896683678868,0.8565175268109629,0.0063445084526332,0.012119558666413,0.0621388860868567,0.0048356959214902,0.0069812980203296,0.034839281995842,0.4879543641698488,0.0,CC(=O)OCc1ccccc1,2,1.722215957,CC(=O)OCc1ccccc1
423,0.4399785917997654,0.5074894767349901,0.011662938696332,0.3223864059271062,0.2654883583347613,0.0243535917590549,0.0082065306004536,0.0252610819904528,0.3417798493470321,0.2869600134857087,9.134120781371808e-05,1.0,0.5193770890361756,0.3596989910379443,0.1178059883370762,0.9620184443037336,0.0,0.5009210657636793,0.0105817065067078,0.0,0.8532391877343327,0.0,0.0120525535572036,,,0.0,0.0347571033270926,0.4882129263369835,0.0,C=CCOCCO,2,1.524866249,C=CCOCCO
5271,0.595642601150151,0.9378580823757332,0.0227162057839624,0.0157235084965768,0.4231144620376061,0.0333129604983542,0.1437061567866422,0.0247453136948867,0.3513520266040943,0.3802549868258166,0.0377457108392592,0.897595673619204,0.7821540623994571,0.3612351107371911,0.2002128561150523,0.8235002920109061,0.0056513233957859,0.4140207803944176,0.0447477595589159,0.0880966757337387,0.855773791373834,0.0213732616280705,0.052188323895991,0.0169152438915214,0.0239506741958061,0.0057066767929648,0.1749161523101629,0.4879935096685737,0.1578146225498568,COP(=S)(OC)SCc1nnc(C(C)C)o1,1,2.925,COP(=S)(OC)SCc1nnc(C(C)C)o1
3039,0.5747316189443328,0.7391188472026822,0.0154041053860923,0.3391067109375437,0.2991212361387174,0.0,0.0097555205581004,0.0051008047451051,0.3543465752026088,0.3221491349272689,0.0103079165089854,1.0,0.5477532620785761,0.3582337434574943,0.1837366804905151,0.9551523717353116,0.0,0.5370226335477861,0.013976042096945,0.0791003040364345,0.7136371693554971,0.0146520146520146,0.012357941697115,0.0456037057445697,0.0145070877644708,0.0046831970833925,0.0175682417206573,0.5354176152327136,0.290769131930328,Cc1cnccc1N,1,2.38466757,Cc1cnccc1N
2928,0.4424067825115958,0.9678348943174576,0.0430531087313683,0.2302000774334434,0.5045934010527134,0.0849229688018397,0.0100281221484116,0.071454849580932,0.3472688286609671,0.3933541398701073,0.0935150450408782,1.0,0.5593631467223442,0.3582670768183109,0.1726842408127629,0.9549856367781592,0.0525277973056334,0.4108005379134979,0.0390617984590793,0.0776682042085093,0.8565564768918056,0.2382045163386595,0.0433036454857116,0.123670888849969,0.0945706379687755,0.1455846935417117,0.0348517147243179,0.4879144337606517,0.0,CC(=O)OCC12CC(O)C(C)=CC1OC1C(O)C(O)C2(C)C12CO2,0,3.973245256,CC(=O)OCC12CC(O)C(C)=CC1OC1C(O)C(O)C2(C)C12CO2
9546,0.5938126929432379,0.7051142249422191,0.0188166828322017,0.3117739381602171,0.3503624522210136,0.0126340903972739,0.0050456229035082,0.036814909476135,0.3524254114996373,0.2416038544831303,0.029998971518738,1.0,0.5467212690730971,0.3626909921655007,0.0855982816096516,0.9766691528350372,0.0,0.5921606599077689,0.0170722508575636,0.114798662048795,0.7128174034858167,0.0,0.0257954007420082,,,0.0,0.0347353140416469,0.4883121508429466,0.3443776306652001,CCN(CC)NNCCCO,2,1.6357881980000002,CCN(CC)NNCCCO
1718,0.5744175716705107,0.7520399947782628,0.0155109958629426,0.1188459332730779,0.5398063176066306,0.0243535917590549,0.1356458606369994,0.0814795472816006,0.3526651055530369,0.3310332987967995,0.0247553382180313,1.0,0.5771611997464627,0.3574209160877008,0.179140070955493,0.8492499522357916,0.0,0.4941341267530262,0.0231605035829097,0.2432551382234627,0.8532407887250637,0.0432793301129977,0.0415675893457137,0.2524119572562087,0.0616756505584493,0.0304256503950077,0.1745017039973712,0.4882128726111748,0.1403897005776111,CC(CN1CCN(CCOCCO)CC1)CN1c2ccccc2Sc2ccccc21,1,3.028991924,CC(CN1CCN(CCOCCO)CC1)CN1c2ccccc2Sc2ccccc21
5491,0.4422701619825087,0.7078134284176433,0.0104119242265286,0.3322609371742356,0.2677615743295912,0.0235816948864559,0.0074250848225193,0.0060968568336358,0.3417768227618299,0.3936918788505832,0.0197823962175663,1.0,0.5453926297511543,0.3604080434768714,0.1524673386776728,0.9653817835199056,0.0,0.43779126829237,0.0094466694204486,0.0280895348853616,0.8565462692293164,0.0,0.0119591957010758,0.0182557251738753,,0.0,0.0348392663461363,0.4879544419887112,0.0,C=COC(=O)CC,2,1.322900875,C=COC(=O)CC
4713,0.5741051239794024,0.7457456260182769,0.0164571745283952,0.2763441084400763,0.5266773545623538,0.0235816948864559,0.0114201582950719,0.0380224774837084,0.3491381843677255,0.3449026577636668,0.0656706035752889,1.0,0.5275301678692851,0.3570288048830204,0.1832526596254219,0.9490223296861248,0.0,0.3752911263289045,0.0149314847075303,0.0529704682847307,0.8556569247634357,0.0459499049643091,0.0263816650919701,0.3092148502105668,0.0606909017688722,0.0321332753190403,0.0348070702224585,0.4880090624053367,0.0953021571442059,COc1ccccc1C1CCN(CCCc2ccc3c(c2)CCC(=O)N3)CC1,1,2.879114238,COc1ccccc1C1CCN(CCCc2ccc3c(c2)CCC(=O)N3)CC1
295,0.4423449747063963,0.7473835277757289,0.0251786456580692,0.2869247466055632,0.4767479538774576,0.0480779788084048,0.0114690470103436,0.0171051647851753,0.3472591974178831,0.4052559713151893,0.0285147803335563,1.0,0.5426061233686406,0.3569853881503982,0.2525326953386321,0.9487204540445768,0.0117990747112911,0.412804469037869,0.0228444173057236,0.0524282837148027,0.855859606175107,0.0243170187003995,0.0241603907289063,0.2573549868682361,0.1430200535912357,0.0112819549522427,0.0348457320505033,0.4879093814245665,0.0,CC(C(=O)O)c1ccc2c(c1)C(=O)Cc1ccccc1O2,1,3.425397321,CC(C(=O)O)c1ccc2c(c1)C(=O)Cc1ccccc1O2
7479,0.5740454491488325,0.7268090752879601,0.0012826857222035,0.2615883890909344,0.2945034665647071,0.0,0.1360037457775339,0.0226153768215985,0.3473372444799542,0.2891223450347871,0.0205244918101572,1.0,0.5957476591818884,0.3636214497429109,0.1638943253641684,0.8435036548731859,0.0,0.4886244962003485,0.0266266769634165,0.0572634389105794,0.7128038052773354,0.0,0.0180333193823307,0.0129087470659252,,0.0,0.174525183758017,0.5355849839392286,0.1607370574293884,CCN(CC)C(=S)S,2,2.174013263,CCN(CC)C(=S)S
2307,0.454010585140401,0.9352859731498108,0.0140659949721886,0.2631020401138708,0.4285389509866215,0.0360469313991514,0.0080416178200913,0.0117588753081838,0.3490544754108112,0.4187699593271288,0.1170280282674176,1.0,0.4716857850205568,0.3600342896493872,0.1078234780538137,0.963680882123344,0.0055595223406923,0.5316167969371489,0.0127619834413893,0.0280895348853616,0.8675535352699137,0.0,0.0187640681206689,0.0247752386431558,,0.0,0.0356035126745455,0.4829858212160158,0.0,CC(C)(C)CCCCCC(=O)OOC(C)(C)C,0,4.433814265,CC(C)(C)CCCCCC(=O)OOC(C)(C)C
6850,0.5742762139312705,0.7521903070498682,0.0062194421900671,0.1188466547662811,0.5090179902668254,0.011719501361781,0.1356458196808158,0.0386669942080614,0.352683080609954,0.3546248216685049,0.0613519423984881,1.0,0.5565860836611461,0.3574139041278658,0.1951335929244306,0.8492503047230092,0.0,0.3753069416091046,0.0147303388947755,0.1244352897764552,0.8535881410728771,0.0479279837951044,0.0280177481576679,0.2785703102002891,0.0741239404119011,0.0327824671368452,0.1745017015934036,0.488221106272766,0.1108183205975835,COc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2,2,2.496561072,COc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2
3696,0.4413918059044013,0.7107266751989473,0.0067578534808685,0.3590178993934105,0.2985561108916494,0.0118621935246749,0.0109005513424238,0.0064171610508044,0.3418446365071382,0.3498802718765567,9.134120781371808e-05,1.0,0.5049650571239144,0.3572691852412195,0.2441408048257797,0.950133540688933,0.0,0.5402654573166707,0.0061313553995079,0.024338748829441,0.8546116574395873,0.0063445084526332,0.0057356189949836,0.0511884289605477,,0.0069812980203296,0.034804946339361,0.4880212780574915,0.0,O=Cc1ccccc1,2,1.890999241,O=Cc1ccccc1
10014,0.574046811994658,0.7304988978245942,0.0116946099487321,0.2717378487275265,0.4392650752874586,0.0235816948864559,0.0109171209793622,0.0305777870906064,0.3491776431993492,0.4197866965715193,0.0377045891671313,1.0,0.5522480377342038,0.3572673836098906,0.1899362402711699,0.9501185430887354,0.0,0.432896190686988,0.0106104416228156,0.085352973795941,0.8565541380581112,0.0399682450307727,0.0201559733154217,0.1674612536025562,0.0349164124699611,0.0439737757089116,0.0348393259086328,0.4879542929322957,0.0823436750763021,O=C(OC1CC2CCN1CC2)c1ccccc1,1,2.966226236,O=C(OC1CC2CCN1CC2)c1ccccc1
7115,0.5771416234631783,0.9380381940828996,0.0188364773649517,0.2559930414590487,0.4790557363564088,0.0,0.0123097817013919,6.257541731269304e-05,0.3250770614240549,0.324374101848996,0.0459795485655363,1.0,0.4848827617068531,0.35670173560705,0.2485018652273988,0.9473821344923388,0.0,0.5003425480743869,0.017090210305131,0.0798683376910345,0.7232500771931173,0.0670674032115696,0.0114242800241488,0.258805048937838,0.0615483608011545,0.0374189809840446,0.017793994704461,0.5348319087285446,0.1024004086785127,N#CCCC1(CCC#N)c2ccccc2-c2ccccc21,2,2.096672481,N#CCCC1(CCC#N)c2ccccc2-c2ccccc21
12830,0.5755365531036267,0.7401424296108359,0.0353411587719471,0.2841268330320435,0.5262038036861869,0.0235816948864559,0.0113048662712165,0.0179391681201931,0.3491294046651503,0.4641391416399505,0.0286976568648714,1.0,0.5865944268065878,0.3571654514869201,0.2117243584655682,0.9496566986029596,0.006048062309157,0.4287846213731521,0.0320647976868231,0.0,0.856525941408577,0.0259657824489228,0.0385202407612716,0.2818220624032747,0.0861685465870102,0.0180183636858064,0.0348394778615213,0.487953548609676,0.1769248291284315,CCOC(=O)Nc1ccc(NC(Cc2ccccc2)c2ccccc2)nc1N,1,3.363531233,CCOC(=O)Nc1ccc(NC(Cc2ccccc2)c2ccccc2)nc1N
8695,0.4413920418205261,0.7396629818354956,0.0067578534808685,0.2576962173258982,0.3787966093921755,0.0118621935246749,0.0099000933588441,0.0064171610508044,0.3418404528610366,0.3229906668591445,0.038731355634728,1.0,0.4530366483505027,0.358863295935994,0.1525320036737609,0.957941241442044,0.0,0.5336038186514671,0.0061313553995079,0.0258894014028364,0.8546102411068397,0.068599557052765,0.0057941524690438,0.1617175320608546,0.0615483608011545,0.069518503173245,0.0348049556654948,0.488021246255238,0.0,CCCC1C2C=CC(C2)C1C=O,2,1.552742258,CCCC1C2C=CC(C2)C1C=O
12960,0.5760705333507297,0.9354343379362826,0.0200676973020051,0.1129571134676251,0.3991398957259533,0.0238309007783555,0.1357760252124747,0.0348747861601329,0.3490205409562895,0.4817725636239762,0.0342902300631397,1.0,0.7139957427097068,0.362344960186479,0.1895428633791796,0.8479314659607294,0.006048062309157,0.5443632527291272,0.0363822488820243,0.0789663936035656,0.8568351110501385,0.0261477517557235,0.0381635480389664,0.0190478359784586,0.0024178479607451,0.1717625158920495,0.1745148525010468,0.4876759156557336,0.1709073680492773,CNC(=O)O/N=C/C1(C)SCC(C)S1,0,5.369857545,CNC(=O)ON=CC1(C)SCC(C)S1
8507,0.5825770266715826,0.7461093178817726,0.0415566420554642,0.3306320134965339,0.4971549218058546,0.0717169320496717,0.0111534535944949,0.0172731253459507,0.3468282099632264,0.4366739065467412,0.0200569444038362,1.0,0.6423716871159113,0.3572521872053913,0.2599076449653875,0.9499983491500688,0.0168989976373227,0.4447885799473425,0.0377040642229844,0.0302896683678868,0.9952040519807608,0.0197704806794818,0.0493575671084829,0.1993254781421576,0.0729140408028952,0.012091962873991,0.0350185598797217,0.4847901421402669,0.0519475561849745,CC(=O)Oc1ccccc1C(=O)Oc1cccc(CO[N+](=O)[O-])c1,2,1.976127173,CC(=O)Oc1ccccc1C(=O)Oc1cccc(CO[N+](=O)[O-])c1
5876,0.5765164285341176,0.7620518848981543,0.025127179872919,0.3195638434620637,0.448026678087139,0.0118621935246749,0.0098808125107368,0.0221368770507047,0.3489018230864426,0.4465224115196944,0.029998971518738,1.0,0.6258663940087307,0.3581534824759118,0.2072377136713593,0.9547407181955876,0.0,0.4743496539175831,0.0227977227420484,0.0828510900923551,0.8558587143504827,0.0282756575722847,0.0326194967618336,0.130620809583871,0.056942298091203,0.0078247811925409,0.034815125131622,0.4879704980354469,0.2173043224629824,CCCNC(=O)c1cnc2cc(C)ccn2c1=O,1,2.99172567,CCCNC(=O)c1cnc2cc(C)ccn2c1=O
1553,0.5779226764844922,0.7302067310264906,0.058952077436212,0.2981327011286656,0.4728128468124766,0.0237243870493498,0.0660273272268988,0.0272455064558115,0.3489164918315423,0.4120443367047822,9.134120781371808e-05,1.0,0.7624654460783991,0.357263399162011,0.2709746293228594,0.9499824945033424,0.0118497788694004,0.5611118514594076,0.0534868267452092,0.0463115495032625,0.8558315055853596,0.0277486717965912,0.0625582507961252,0.0966596681415049,0.0774160223425119,0.0084794420240837,0.2040017867517675,0.4879713057139503,0.4029949059373043,Nc1nc(N)nc(NC(=O)NC(=O)c2ccc(Cl)cc2)n1,2,2.090188899,Nc1nc(N)nc(NC(=O)NC(=O)c2ccc(Cl)cc2)n1
251,0.9956565849789808,0.7447175837305637,0.0113224727330311,0.1126415573583681,0.5326887125663948,0.0225818538579053,0.1358737391160116,0.0498128300456591,0.3545138482771318,0.3671383949502703,0.0469045206894423,1.0,0.6089440737687347,0.3574128145787479,0.1993236583800164,0.8450146777549058,0.0,0.3798130023428883,0.0204162999946121,0.1145268778211588,0.9951928413246488,0.0595765867341624,0.0409570894993842,0.2224758692588125,0.0375760685492943,0.050013025234712,0.1745125573374253,0.4132595299425419,0.1394308057876047,CN(c1nc2ccccc2s1)C1CCN(CCCCOc2ccc(F)cc2)CC1,1,3.429019906,CN(c1nc2ccccc2s1)C1CCN(CCCCOc2ccc(F)cc2)CC1
9312,0.5741104189043222,0.7125879708455645,0.0285793463845285,0.3246114119724151,0.3854135866480576,0.0237243870493498,0.0109359577082842,0.0121308184724342,0.3472976019116009,0.4016609593230053,0.0095658209163945,1.0,0.64879325916665,0.3572491894059779,0.2148908125903711,0.9500572755756002,0.0118497788694004,0.5552361765073086,0.0259298503978017,0.0,0.8558250633193331,0.0063445084526332,0.0234714179232637,0.0812606285304371,0.017271424783737,0.0069812980203296,0.0348150312638466,0.4879712276240121,0.1742721453884877,NC(=O)NC(=O)Cc1ccccc1,2,2.046765782,NC(=O)NC(=O)Cc1ccccc1
2523,0.5751779576533342,0.9378613551136668,0.016017735901344,0.0157231727320231,0.4656658354335816,0.0223844605761725,0.1437067484330302,0.0180369844099845,0.3490422598587151,0.4306351930329138,0.0291962032545843,0.8919001491681587,0.7532564399048255,0.3574118980308345,0.2432561832508751,0.8235012475444511,0.0056513233957859,0.4925102681030852,0.0488137784881736,0.0,0.8557010412038718,0.0447830342499806,0.0531018293225027,0.0886034549665884,0.0274166778706938,0.0398739911711527,0.1749166016615463,0.4880013732212528,0.0700449759626395,CCOP(=S)(OCC)SCn1c(=O)sc2ccccc21,1,3.543,CCOP(=S)(OCC)SCn1c(=O)sc2ccccc21
3257,0.5958603898189534,0.7657186050658483,0.0372018448504523,0.3048107906723281,0.5737866839785651,0.0590255832975868,0.0109874565740536,0.0550247405844445,0.3488886047494832,0.4494604914110238,0.0482058353433089,1.0,0.6174185428628921,0.3574264196615973,0.2211855231565998,0.9509882345274024,0.0059250464290919,0.3750938351685414,0.033752985758158,0.1594535894241203,0.8566952096212781,0.0803254321652275,0.0601071590495649,0.3948645822130205,0.15526149831452,0.0423526312428218,0.0348533637255227,0.4878991421115349,0.1546228712382289,CCOC(=O)c1nn(-c2ccc(OC)cc2)c2c1CCN(c1ccc(N3CCCCC3=O)cc1)C2=O,2,2.249413094,CCOC(=O)c1nn(-c2ccc(OC)cc2)c2c1CCN(c1ccc(N3CCCCC3=O)cc1)C2=O
12306,0.4407333038725503,0.9378599965802138,0.0067578534808685,0.0266851268700161,0.4313011376038161,0.0112944136475237,0.1358956886221068,0.0187495234158608,0.3515335741346374,0.2897052622340053,0.0898142321405868,0.9139630832215712,0.4452081864186259,0.360996360553964,0.097594285260735,0.8653929654726563,0.0070889398346808,0.4881954556189028,0.0096549990122303,0.0808705786463558,0.8536803993868437,0.0,0.0134338084963121,0.0762620131049071,0.0072535438822354,0.0,0.1650785232159805,0.4881799271469091,0.0,CC(C)CCP(=O)(CCC(C)C)CCC(C)C,2,2.066172516,CC(C)CCP(=O)(CCC(C)C)CCC(C)C
8570,0.4424124804518012,0.9581232286421436,0.0239276311882657,0.1176912757778879,0.5376135114122759,0.0473060819358058,0.1356454948536928,0.0280831118509031,0.3472013950935505,0.3929115597946762,0.1320229605187469,1.0,0.5349250011316723,0.3579698779869681,0.1805107873510649,0.8493482066472845,0.0,0.4137372992301028,0.0307968606885651,0.1331252096505342,0.8567342835128035,0.1224330662965159,0.0308315961253865,0.2880667227621158,0.1223415777085293,0.0970767056628319,0.1745017034485512,0.48790151232599,0.0,CC(=O)SC1CC2=CC(=O)CCC2(C)C2CCC3(C)C(CCC34CCC(=O)O4)C12,2,2.619701543,CC(=O)SC1CC2=CC(=O)CCC2(C)C2CCC3(C)C(CCC34CCC(=O)O4)C12
7167,0.5760721107070654,0.71179229806567,0.0200676973020051,0.1174198950618019,0.3708690543713454,0.0238309007783555,0.1356887305414379,0.035891565826261,0.3490399223555905,0.4818043135305096,9.134120781371808e-05,1.0,0.768355846893829,0.3637744257166859,0.2153901644430655,0.8489163433823302,0.006048062309157,0.5452267516414975,0.0363822488820243,0.1063338641602289,0.8568390045190677,0.0063445084526332,0.038464859698269,0.0258710025613917,0.0048356959214902,0.0577145853858713,0.1745106173893214,0.4876759345480568,0.2008447747234653,CNC(=O)ON=C1CSCCS1,0,4.138391127,CNC(=O)ON=C1CSCCS1
1887,0.5736096208246761,0.7573912323252051,0.0195292860112037,0.2964422039621609,0.5063162247114927,0.0244962839219488,0.0661088153319786,0.0111961671869409,0.3491228411225698,0.3959081599993056,9.134120781371808e-05,1.0,0.655769827324834,0.3566162642163373,0.3238717787554995,0.9468695200672906,0.0058633814946676,0.5603927179379993,0.0177187909699897,0.0682843501770841,0.8556476781248306,0.0367808344650876,0.0362493413020135,0.2891988342663913,0.1685743040352332,0.0167517576133235,0.2040193750235178,0.4880122510938814,0.0507075551155482,O=C(Nc1cc(Cl)ccc1Cl)c1cc(Cl)cc(-c2ccccc2)c1O,3,1.7939972569999998,O=C(Nc1cc(Cl)ccc1Cl)c1cc(Cl)cc(-c2ccccc2)c1O
1250,0.573608733982329,0.7396529797239875,0.0115204180605316,0.2839647122388021,0.4029625618848654,0.0118621935246749,0.0660855107524436,0.006034055035829,0.3491489170016049,0.3477963044784098,0.0190403006249754,1.0,0.682678713634645,0.3574460233039794,0.2758434330536929,0.950766568538539,0.0,0.5519849036321116,0.0104523984842226,0.0507703348022055,0.8556433830334167,0.0306339967058758,0.0241195330280807,0.1262093728828802,0.0534730385728846,0.0195026654976594,0.2040106014342372,0.4880208407922765,0.0894531069669785,O=C(Nc1ccc(Cl)c(Cl)c1)C1CC1,2,2.200836909,O=C(Nc1ccc(Cl)c(Cl)c1)C1CC1
12239,0.4407630783305862,0.7287800629266298,0.0153170094419921,0.2832414115873451,0.3904406533189247,0.0360730931208359,0.0109021650793957,0.0247526921573888,0.3527265173360344,0.3484659368208485,0.0183797539986033,1.0,0.5471564197897221,0.3572733762622397,0.1940822604968649,0.9501676023546252,0.0,0.5229936798562052,0.0138970205276485,0.024338748829441,0.8540555728002942,0.0251952936905159,0.0192711202987909,0.1070354876271992,0.0239506741958061,0.0173024339303526,0.0347876453110728,0.4881663470800826,0.0,OCC1COC(c2ccccc2)O1,2,1.7574514630000002,OCC1COC(c2ccccc2)O1
2613,0.5760721107070654,0.71179229806567,0.0200676973020051,0.1174198950618019,0.3708690543713454,0.0238309007783555,0.1356887305414379,0.035891565826261,0.3490399223555905,0.4818043135305096,9.134120781371808e-05,1.0,0.768355846893829,0.3637744257166859,0.2153901644430655,0.8489163433823302,0.006048062309157,0.5452267516414975,0.0363822488820243,0.1063338641602289,0.8568390045190677,0.0063445084526332,0.038464859698269,0.0258710025613917,0.0048356959214902,0.0577145853858713,0.1745106173893214,0.4876759345480568,0.2008447747234653,CNC(=O)O/N=C1\CSCCS1,0,4.138,CNC(=O)ON=C1CSCCS1
7916,0.4406301799938517,0.7042398619031106,0.0153170094419921,0.2909754043802874,0.3323938275555202,0.0360730931208359,0.0053286423980585,0.0321279657470245,0.352425379918559,0.3071144723601957,0.0385383564146769,1.0,0.5066633932679988,0.362470418535377,0.0991380878824326,0.9754482671331308,0.006243389911178,0.4882550914579134,0.0138970205276485,0.0600071408483771,0.8534656999115048,0.0,0.0183735036098982,0.0233287394257254,,0.0,0.0347844761903681,0.4881505700770658,0.0,CCC(O)OCCCOC,3,1.46,CCC(O)OCCCOC
11809,0.5742133176687763,0.941556649687316,0.0468576179259288,0.0315051432274726,0.5000928305853385,0.0416530451411508,0.1359586596101912,0.0233143158319798,0.3454492782868311,0.4344617452991564,0.0331113798040606,1.0,0.8004946674363191,0.357249752728855,0.2707871134300548,0.846298851280734,0.0308771951977497,0.5459003189491617,0.0485336111061223,0.0280895348853616,0.8553319543286565,0.0369978656972867,0.0626727545743176,0.1667132397214366,0.0759076061529797,0.0211348816623881,0.2040017926555454,0.4878883162199262,0.1513594133975921,NS(=O)(=O)c1cc2c(cc1Cl)NC(Cc1ccccc1)NS2(=O)=O,3,1.58868619,NS(=O)(=O)c1cc2c(cc1Cl)NC(Cc1ccccc1)NS2(=O)=O
11646,0.4413986270758077,0.9361530943168928,0.0067578534808685,0.2607874951159932,0.317210173027602,0.0118621935246749,0.0662856952283973,0.010797683898267,0.3489882062220544,0.3555942362821083,0.037877402885226,1.0,0.6149104575102321,0.3600673076988785,0.1892167507028545,0.9635921029161147,0.01017525314465,0.528832790121543,0.0061313553995079,0.0236892679203112,0.8556429132143089,0.0,0.0168041398461523,,0.0145070877644708,0.0,0.2040149788768662,0.4880212186917809,0.0,CC(C)(C)C(=O)C(Cl)Cl,2,2.114074392,CC(C)(C)C(=O)C(Cl)Cl
11825,0.5759159895717925,0.7403873501755495,0.0113541439854312,0.2275162374504482,0.3012185022188507,0.0,0.2092537388744748,0.0101390340728975,0.3543473061418573,0.3558317311960712,9.134120781371808e-05,1.0,0.7369138499073417,0.3621014977909717,0.5310391697753789,0.971775630008079,0.0,0.5839476591194729,0.0103015391246565,0.0,0.7167544568802772,0.0253780338105329,0.0302981687838826,,0.0274166778706938,0.035844162881862,0.5909140077379511,0.5352414161005705,0.3051793464927621,Brc1nc(Br)c(Br)[nH]1,0,3.952489023,Brc1nc(Br)c(Br)[nH]1
10955,0.574714832589901,0.7499164448463086,0.0346364734060452,0.334256818881564,0.3733383047352621,0.0489925678438977,0.0098316000496577,0.0274935918799751,0.3468489586556196,0.4560886898156458,9.134120781371808e-05,1.0,0.692850004957878,0.3581935289803597,0.2802662559586895,0.9548038667880964,0.0175018037534997,0.5527768415533608,0.0314254413534239,0.0271096853185327,0.8558376258207896,0.0084593446035109,0.029390483771381,0.0617416385255424,0.0575264994862477,0.0046831970833925,0.0348563369116769,0.4878636897697594,0.1048736961215912,O=C(O)c1cccnc1C(=O)O,2,2.032696729,O=C(O)c1cccnc1C(=O)O
1069,0.5732465339492447,0.9349764258214744,0.0103010748431283,0.2657308777468498,0.3560832140225183,0.0,0.0109624609414848,0.0056617920940539,0.3534119616259068,0.2847985206840808,0.0381721365734522,1.0,0.4554610625132194,0.3572395580511402,0.1494813004084573,0.9500143277512032,0.0,0.6016345634472859,0.0093460965140712,0.0242314524902392,0.5755220044276081,0.0063445084526332,0.0055871948855687,0.0511884289605477,,0.0069812980203296,0.0174250998948606,0.5357766164370825,0.0956077901008479,CC(C)(N)Cc1ccccc1,1,2.753920762,CC(C)(N)Cc1ccccc1
7465,0.5759196030896068,0.7453952835663009,0.0193946831885033,0.1184670770420786,0.4557246099296119,0.0,0.1356451893725851,0.0243878064247644,0.3490181733927779,0.4230684842582022,0.0264055210912559,1.0,0.6340200235995872,0.3572513479305201,0.2106540256722315,0.8493931600094048,0.0,0.4635226881481556,0.0266841471956322,0.1631604104971107,0.8556810084620167,0.025602933929826,0.0327750003570989,0.1170776642512013,0.0465509838507801,0.0095583792495399,0.1745016979020618,0.4880198470742309,0.1993413075088164,Cc1cc(=O)nc(SCc2ccccc2N(C)C)[nH]1,2,2.059716423,Cc1cc(=O)nc(SCc2ccccc2N(C)C)[nH]1
6228,0.4429322858819924,0.7277778426750804,0.0171697777073972,0.2837560396509054,0.4106424960014281,0.0354438884111308,0.0090844919711751,0.012131138249959,0.3489148161390005,0.4226497341370844,0.0671547947604707,1.0,0.5152304521268286,0.3589930605832434,0.1556474179047399,0.958558546537984,0.0118500928581839,0.477243446306096,0.0155780248199565,0.0,0.857332792881016,0.0246523367723394,0.0182527426841009,0.0818981162291214,0.0274166778706938,0.0126407582727362,0.0348667056054504,0.4879424234286681,0.0,CCCCCCC=CC1CC(=O)OC1=O,2,2.282181171,CCCCCCC=CC1CC(=O)OC1=O
1792,0.9965237422201374,0.9423691901264564,0.0261525366693719,0.031212551117202,0.4841013138462418,0.0534135800589484,0.1359128173348577,0.0372493099088315,0.3467169866061032,0.5018404926454231,0.0164287167012539,1.0,0.9640753465667584,0.3573539367688953,0.3332731319672331,0.8463979785998507,0.037181076800554,0.5362470032387529,0.0267380255383344,0.0616637058756298,0.9966180499387106,0.0493590690785718,0.073511727941089,,0.1578272880352551,0.012526341759891,0.2040194178543409,0.4131883040581507,0.1732455533362315,CN(C)S(=O)(=O)c1c(Cl)c(Cl)c(Cl)c2[nH]c(C(F)(F)F)nc12,0,4.9200219380000005,CN(C)S(=O)(=O)c1c(Cl)c(Cl)c(Cl)c2[nH]c(C(F)(F)F)nc12
2510,0.0949338894134319,0.4779311584761417,0.0,0.0749055759034613,0.0971598494714073,0.0,0.2099126645739512,0.0142950261677253,0.3382445661492917,,0.0085191215579214,1.0,0.6984989806290254,0.3674533990289835,0.2905397584464377,0.7472563344015716,0.0,,0.0115263734487527,0.0,0.1445489574796068,0.0,0.0110001057902603,,,0.0,0.5475421610861634,0.8020551043306294,0.0,C[As]=S,1,3.0860000000000003,C[As]=S
6860,0.576965431247974,0.528821760994007,0.0094182386824758,0.411432393073127,0.2654883583347613,0.0,0.0096956965868677,6.257541731269304e-05,0.3252466380379659,0.3250373079849369,0.0103079165089854,1.0,0.5049650571239144,0.3583433383609434,0.1963771926343361,0.9554960997736152,0.0,0.5117344737310855,0.0085451051525655,0.0265811120099755,0.7230432210827057,0.0,0.0056505834416551,,,0.0,0.0177823698646925,0.5348788414593244,0.151945344251301,CC=CC=CC#N,2,2.116604946,CC=CC=CC#N
9386,0.5742287160573725,0.7425429585766025,0.0093232249252756,0.2788739429683323,0.5060986431143832,0.0118621935246749,0.01109297161586,0.0369428960197735,0.3490543103135533,0.336722952039011,0.057121095990614,1.0,0.5063401374114473,0.3572502052795703,0.1789650795885267,0.9500654655569026,0.0,0.51071753534792,0.008458899804242,0.1652972126233644,0.855651850170719,0.0209347196728729,0.0207149152495573,0.215683542584234,0.0228294064501294,0.0280121872908369,0.0348051627870942,0.4880207001408487,0.1121056243408571,CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1,0,4.27168546,CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
1317,0.5741368596229492,0.7630895231227092,0.0012826857222035,0.1140046895745811,0.4794285979843966,0.0,0.1358736235825463,0.0253721997245159,0.3548431303476826,0.3178095138980281,0.0379892600421372,1.0,0.4966417567150474,0.3566181555275065,0.2119550068221589,0.8450318243513034,0.0,0.5359264871432868,0.0113072681884305,0.0785997731500106,0.7118181703015899,0.0401023706299178,0.013828071142116,0.3285662311678982,0.1197533709790306,0.0450283820544122,0.1745125514517239,0.535562465109817,0.0629053588673132,CN1CCC(=C2c3ccccc3CCc3sccc32)CC1,1,2.857701608,CN1CCC(=C2c3ccccc3CCc3sccc32)CC1
10943,0.4399638068659708,0.9349755649960364,0.0049605099071636,0.2399704003307637,0.3009731014150655,0.011719501361781,0.0665450837585609,0.0167455997074686,0.3534140774804236,0.3229673041608917,0.0241689692289142,1.0,0.7116562313364259,0.362066489841812,0.2942958384975608,0.9731611008157258,0.0037644165305748,0.5079712845288697,0.0045006375603886,0.0280895348853616,0.8533807585727906,0.026917469700914,0.0228630505693515,0.0258174941318504,,0.0436281257006338,0.204028174387817,0.4882434793968553,0.0,ClC(Cl)(Cl)CC1CO1,2,2.068042311,ClC(Cl)(Cl)CC1CO1
10667,0.4415368694343651,0.9393074591308924,0.0182703537283002,0.0206024564046566,0.4700138726186594,0.0554338803667366,0.1429969212282077,0.0267777679800171,0.3514515152151208,0.4472163924611929,0.0788555612468242,0.7323516853625054,0.6512127535925796,0.3624916602256583,0.1489770001182471,0.8268270830858119,0.0133375854878561,0.5431591941674729,0.0466766042276539,0.0,0.8543743192651603,0.0,0.0598792476986627,,,0.0,0.1748467779680221,0.4881720000996298,0.0,CCCOP(=S)(OCCC)OP(=S)(OCCC)OCCC,1,2.924776487,CCCOP(=S)(OCCC)OP(=S)(OCCC)OCCC
7969,0.5760929690997714,0.9363800840068848,0.0315881153625368,0.1184428188456622,0.4121290610501124,0.0356930943030305,0.1356452045195604,0.0358313148218101,0.3488462964248969,0.4818849831347434,0.0286976568648714,1.0,0.7374807734117811,0.3611419152070347,0.1900579481931669,0.8493777444992104,0.0115459197154251,0.5458318916493559,0.0377471668971462,0.0308318529378149,0.8568887902192377,0.0192038120407299,0.0441786462137958,0.017975128871139,0.011514283189158,0.0117809404093063,0.1745016963164807,0.4876654693082184,0.2427659717876165,CNC(=O)O/N=C1/SCC(=O)NC1(C)C,0,5.319,CNC(=O)ON=C1SCC(=O)NC1(C)C
9947,0.5732452330004498,0.7527829267538356,0.0139551455887883,0.3184161366039184,0.4600232052273161,0.011719501361781,0.0119484139509081,0.006678571760182,0.3527082379474955,0.348008486049131,0.0193148488112453,1.0,0.5103064537868583,0.3565506415161109,0.2186972676402888,0.946638883356702,0.0,0.3858217837067859,0.0126614105350119,0.024338748829441,0.8536014976685729,0.0216396650564988,0.0125938306335069,0.278558760985624,0.0847490548143754,0.012091962873991,0.03475263934905,0.4882402918351706,0.0565789567676768,NCCC=C1c2ccccc2COc2ccccc21,2,2.41797137,NCCC=C1c2ccccc2COc2ccccc21
421,0.5735977378198494,0.7107043759132217,0.0127714325303351,0.3156787306815414,0.3705206325033745,0.0126340903972739,0.010935936164949,0.0251354783948393,0.3527093624633199,0.284243182914187,0.0095658209163945,1.0,0.5276495012900688,0.3572502215330552,0.1547071857554833,0.9500655166620808,0.0,0.6016970900686087,0.0115874355704818,0.0286317194552897,0.7110144823677971,0.0063445084526332,0.0122221373394931,0.0585074146452761,,0.0069812980203296,0.0347353117526749,0.4883122156031865,0.102681482454224,OCCNCCc1ccccc1,2,1.946263067,OCCNCCc1ccccc1
12952,0.5735993501877246,0.7346479694288919,0.0268374275025237,0.2630310751477363,0.4568553889420773,0.0479352866455109,0.0109650814858262,0.0435105764263867,0.3473152943211585,0.393178682041333,0.0467115214693911,1.0,0.5887045017405897,0.3572353364046452,0.1777548500089813,0.9499594424846262,0.0121174181933772,0.3750724376301048,0.0243494190118711,0.0589213878231765,0.8565651253954932,0.0334605570329687,0.0311577616757169,0.1586910185135539,0.0705467826163804,0.0291869507350854,0.0348434452404643,0.4879303193807198,0.0669382477742457,COc1ccc(C[C@@H]2NC[C@@H](O)[C@@H]2OC(C)=O)cc1,1,3.566419486,COc1ccc(CC2NCC(O)C2OC(C)=O)cc1
7165,0.5765383086281652,0.7796689521011378,0.0136067618123874,0.3081960550462733,0.4897728174642654,0.0,0.0129774129386638,0.009549401089319,0.3491309938330581,0.4331285064885207,0.0103079165089854,1.0,0.5414706106046654,0.3554695599352243,0.2956989933841621,0.9414024984681392,0.0,0.4797666683953263,0.0123453242578258,0.07069026762823,0.8556893241387662,0.0845814940046328,0.0206904413019922,0.3162077216745194,0.2035213370740614,0.0304742977911947,0.0348054241370956,0.4880198438889224,0.1253887208963493,Cc1ccc2nc3c4cccc5cccc(c(=O)n3c2c1)c54,3,1.4765381430000002,Cc1ccc2nc3c4cccc5cccc(c(=O)n3c2c1)c54
5383,0.5815924349780646,0.938867528697996,0.0371464201587521,0.2519540011986788,0.4388757600997915,0.0360116945027766,0.0086927728208662,0.0296965019161522,0.3472665853584306,0.4819790317474527,0.0469045206894423,1.0,0.6749118822305489,0.3602407595911207,0.1785673528156997,0.9649496293185066,0.0115459197154251,0.5128946692108867,0.0337026993049693,0.1344386140030395,0.9952013188604236,0.0853379692225005,0.0432185559371471,0.0738960054528336,0.0349164124699611,0.0778317600428697,0.0349618268310624,0.4852860938069372,0.2163664403533666,CNC(=O)ON=C1C2CCC(C2)C1(C)[N+](=O)[O-],0,4.00225068,CNC(=O)ON=C1C2CCC(C2)C1(C)[N+](=O)[O-]
5400,0.4423370646796982,0.7271725602794992,0.0177200657178487,0.2859503365031662,0.4966287132528874,0.047020697610018,0.0660274976016436,0.018946063281924,0.3490852570468086,0.44618027178036,0.0397479994135888,1.0,0.5731289067627455,0.3574415320896197,0.2141775229074616,0.9508290518417484,0.0060587090966886,0.3945899756512568,0.01607729746233,0.0219728006738215,0.8565730139528805,0.0228668157037336,0.0317430875394426,0.2029524286254884,0.0614539021212014,0.012091962873991,0.2040017877919067,0.4879283022188673,0.0,CC(C)COC(=O)C(C)Oc1ccc(Oc2ccc(Cl)cc2)cc1,2,2.683470551,CC(C)COC(=O)C(C)Oc1ccc(Oc2ccc(Cl)cc2)cc1
10559,0.5825757660552873,0.7390409244433039,0.0360498030443991,0.2598962434306154,0.3916680912161508,0.0606266353975958,0.0065301395999486,0.0484059041762167,0.3473424910455627,0.3895211851594929,0.0361190704168532,1.0,0.6829831089276884,0.3614259738722746,0.1912933475961296,0.9703487365897028,0.0292837411658933,0.5033239309995213,0.0327077459097358,0.0,0.995203238426106,0.0526132774166092,0.0439830328254837,0.0554854058182344,0.0575264994862477,0.0341798557491668,0.035015176332695,0.4847918860677431,0.0963851602605376,O=[N+]([O-])O[C@H]1COC2C1OC[C@H]2O,2,1.92,O=[N+]([O-])OC1COC2C(O)COC12
381,0.4422896958135991,0.7281527790931143,0.0184207921772006,0.3224084536534535,0.3145077729889899,0.0362157852837298,0.0091117330841506,0.0246165652660999,0.3470580765154052,0.4122017420799067,0.0103079165089854,1.0,0.5584087694724108,0.3588629597874789,0.1506262401777918,0.9578430007590882,0.0059250464290919,0.4171669773988712,0.0167130619062157,0.0243809785274503,0.8565233471770203,0.0,0.0177980434033267,0.0177260087169334,0.0145070877644708,0.0,0.0348409233220467,0.4879417856813981,0.0,C=C(C)C(=O)OCCO,3,1.279110813,C=C(C)C(=O)OCCO
3425,0.442968550250979,0.9356548907223846,0.0312357726795858,0.0270404658666873,0.4098600422845627,0.0684377982069365,0.640965544127712,0.0270656914544473,0.3468285359298809,0.6910512969533664,0.0498762304309946,1.0,0.6459153102357743,0.3635627791168022,0.1977116957831899,0.4909026351442177,0.0265142947787259,0.410951063630724,0.0283400082613458,0.0908690051036606,0.8572544294520458,0.0,0.0440565638411034,0.0129087470659252,0.0108803158233531,0.0,0.1399243094892182,0.4878825538686343,0.0,CC[Si](OC(C)=O)(OC(C)=O)OC(C)=O,2,2.20538236,CC[Si](OC(C)=O)(OC(C)=O)OC(C)=O
4357,0.9965231963697752,0.936183776626215,0.0119519388744828,0.275645651944609,0.4409494707431067,0.032587057488373,0.0119295548465996,0.0148195340916202,0.3534117080262158,0.5066365683563684,0.009205005846731,1.0,0.6941202753883291,0.3563176847663015,0.3074777673866453,0.9456076866732904,0.0119117249191058,0.4932259853133818,0.0108439144411917,0.050673107861276,0.996616990172198,0.0546685913099379,0.0380926575717252,0.1253737406383087,0.0456588129002588,0.0177785885063547,0.0608763099309836,0.4131885668130268,0.2346980524998557,FC(F)(F)c1nnc2c3ccccc3ccn12,2,2.555541453,FC(F)(F)c1nnc2c3ccccc3ccn12
6789,0.5751195413824075,0.9377864646184992,0.0191215186365525,0.2522815993322747,0.513686405373853,0.0243535917590549,0.0111249250935748,0.0500416165352127,0.3525989959325979,0.4428147611121077,0.0944597957636617,1.0,0.5390658201632856,0.3571305524766748,0.1496441101728549,0.9494768995501274,0.0,0.4600870178728924,0.0173488263501014,0.1366654931680747,0.8539748375089123,0.1057090941259694,0.0335566188774131,0.156643520233911,0.0531290427330158,0.0769131111315583,0.0347783578274113,0.4882156735131217,0.1514364249325101,CCCCCCC/N=C(\O)Oc1ccc2c(c1)C1(C)CCN(C)C1N2C,0,4.156042086,CCCCCCCN=C(O)Oc1ccc2c(c1)C1(C)CCN(C)C1N2C
5178,0.4415778071950051,0.7357423961070164,0.0135157069617371,0.280998047816846,0.3221922480717478,0.0237243870493498,0.0078020013136622,0.011754967018168,0.3473104205105294,0.3323687872213607,0.038731355634728,1.0,0.5299655822266747,0.3607932534736978,0.1652597323931305,0.9669639943851176,0.0,0.5195599413305815,0.0122627107990158,0.0280895348853616,0.8558166254312463,0.0179449798006093,0.0114624557920538,0.0619242519223145,0.0345428495674741,0.0201761492917267,0.0348147724609946,0.4879716082268949,0.0,CC(=O)C1CCCC1=O,2,2.158,CC(=O)C1CCCC1=O
5399,0.439421382996404,0.7033535022454656,0.008008867950672,0.2844286055781928,0.238286411496581,0.0126340903972739,0.0069051271040314,0.0119034857091006,0.352450652307626,0.2311468650808815,0.029998971518738,1.0,0.4422781940653091,0.3609941446984572,0.0793229621398524,0.9683588143739584,0.0,0.6967164688425722,0.0072663924857671,0.0289035036829259,0.711013687634828,0.0,0.0056014002084211,0.0182557251738753,,0.0,0.0347352937728641,0.4883123143355106,0.0,CC(C)CCO,2,1.529081285,CC(C)CCO
9121,0.4399154249948585,0.5241910308508108,0.00365407074566,0.3007873576401691,0.3794758796189357,0.011719501361781,0.0082402679871648,0.0067413735579888,0.3524254170428428,0.3122438854211378,0.0868458497702233,1.0,0.4180255570060848,0.3597407312505065,0.1000616093512354,0.9621612152353612,0.0,0.3734009177777563,0.0033153140209407,0.0,0.8533593815248979,0.0,0.0064010197479572,,,0.0,0.0347526040079788,0.488240368537634,0.0,CCCCCCCCC=COCC,2,1.770729509,CCCCCCCCC=COCC
3440,0.4394212853846366,0.4998472771394976,0.008008867950672,0.2706129736135187,0.2013510263114029,0.0126340903972739,0.135572783718492,0.0177189593589549,0.3524658694710767,0.2348522737995756,0.0095658209163945,1.0,0.5800525952042412,0.362724969641363,0.1238591585412762,0.8507850568611882,0.0,0.6983292780096888,0.0212029237980639,0.0289035036829259,0.7110136047880241,0.0,0.0111721407005745,,,0.0,0.1744982603856527,0.4883123261195894,0.0,OCCCS,1,2.900098614,OCCCS
6247,0.4407121651680363,0.7042539765037189,0.00730814149132,0.2986559765391176,0.2469459154093756,0.023439002723562,0.0039746263840533,0.0197786656221725,0.3548462814361303,0.3126978678785479,0.0195893969975152,1.0,0.5372881108321136,0.3637052213790514,0.1227423945211071,0.9813631640542474,0.0,0.5149332918286675,0.0066306280418814,0.0,0.8539867019139097,0.0,0.0129287304709552,0.0129087470659252,,0.0104719470304945,0.0347839945632931,0.4882027021580881,0.0,CC1OCCO1,2,1.482607487,CC1OCCO1
5087,0.5741376124783797,0.9379812001867388,0.0092915536728755,0.245590878944579,0.4630787567969778,0.0126340903972739,0.0114346792679181,0.0300259220425637,0.3545115118578812,0.3345846971186528,0.0738437686300031,1.0,0.491265019700595,0.3568929112790465,0.1671470666606193,0.9482896948044354,0.0,0.535698430762909,0.0084301646881341,0.0501208538930757,0.7123105175925164,0.0548624779768068,0.0130937367073248,0.2452570764521492,0.0628104440521866,0.0354681610608245,0.0347354123914668,0.4883121153719061,0.0712145791111747,CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13,1,3.234478475,CN1CCC23CCCCC2C1Cc1ccc(O)cc13
4094,0.5736068209545515,0.7457200492353996,0.0275381539618757,0.3217938022177469,0.3865981401037527,0.0371303743192227,0.0109180771147265,0.0296530738215982,0.3491424164389312,0.3850670707629769,9.134120781371808e-05,1.0,0.6283819013031304,0.3572501189412835,0.1982606010397651,0.949998386658026,0.0,0.5583978332785915,0.0249851834557568,0.0286317194552897,0.8556467509802589,0.0115556796277628,0.0239148543430477,0.0928106571013377,0.0345428495674741,0.0060459814369954,0.0348079665016446,0.4880064943283714,0.0943360593130749,O=C(NCCO)c1ccccc1O,2,1.624668166,O=C(NCCO)c1ccccc1O
6908,0.4414168545369035,0.7264404763356758,0.0067578534808685,0.2219860259790072,0.269368765127937,0.0118621935246749,0.2092170933022725,0.0156298921539776,0.3473126652411359,0.3603178715149485,0.0072142556048614,1.0,0.8459819464875967,0.3626527213439012,0.3927381736645766,0.9739608373964838,0.0,0.5516465972122586,0.0061313553995079,0.0233178474462912,0.8556377899150577,0.0,0.0223628288924921,0.0182557251738753,0.0145070877644708,0.0,0.5909052756657556,0.4880212438489766,0.0,O=C(Cl)C(Br)CBr,2,2.3193090990000003,O=C(Cl)C(Br)CBr
3555,0.098171029123603,0.3049049991972882,0.0,0.2348687322305991,0.0,0.0,0.6410879786175172,0.0098501514193333,0.2463405926454837,0.8662318067250054,9.134120781371808e-05,1.0,0.5845240895729156,0.3672602675481105,0.4289229303913011,0.4873217466865968,0.0,1.0,0.0,0.0262505242098554,0.4311200255754501,0.0,0.0049839481641874,,,0.0,0.1399492948354415,0.801882057946051,0.0,C#[SiH+],2,1.080348136,C#[SiH+]
10732,0.5741368405122464,0.7622764747836646,0.0012826857222035,0.3057001437096335,0.4709235038209883,0.0,0.0122205752755026,0.0253721997245159,0.3548436355900627,0.3157847858315051,0.0190403006249754,1.0,0.4467306890652731,0.3566240734905848,0.2162934939891441,0.9470081546774086,0.0,0.5386152914913571,0.001163772202367,0.0572634389105794,0.7118204021266765,0.0340109113830731,0.0070989165303222,0.3362947835211357,0.1197533709790306,0.0206955452883926,0.0175112676620461,0.5355624691029461,0.0668119610128779,CN1CCC2=C(C1)c1ccccc1Cc1ccccc12,2,2.67374265,CN1CCC2=C(C1)c1ccccc1Cc1ccccc12
9091,0.442603575105001,0.7083558965636164,0.0208238484530572,0.2839400524401058,0.5472116390232565,0.0471633897729119,0.0078264628934131,0.0254887345313112,0.3488704700010239,0.3933049261804725,0.2209727568755374,1.0,0.4476839390581743,0.3607336125698436,0.1088940356422081,0.9671012898257936,0.0,0.409499126175665,0.0188933388408972,0.0561790697707233,0.8568337410160047,0.0,0.0249069073890727,0.1432852505570485,0.0066858576041299,0.0,0.0348578934719909,0.487863527470292,0.0,CC(C)CCCCCCCOC(=O)CCCCCCCC(=O)OCCCCCCCC(C)C,2,2.126885281,CC(C)CCCCCCCOC(=O)CCCCCCCC(=O)OCCCCCCCC(C)C
12030,0.573244453678136,0.7051010685137383,0.0103010748431283,0.2761153375494034,0.2688426195880703,0.0,0.0070452267488145,0.006678571760182,0.3524658694710766,0.2075266519332103,0.0394734512273189,1.0,0.4250085579077355,0.3608794259510954,0.0732748901427963,0.9678479650925692,0.0,0.7234464440869832,0.0093460965140712,0.0,0.4312603998146281,0.0,0.0056454025516073,0.0387262411977756,,0.0,0.0174246534225402,0.5357766776459468,0.1518060290584602,CCC(CC)CN,1,2.461082427,CCC(CC)CN
3212,0.4423021779645153,0.7400452897142873,0.0140659949721886,0.277276480493102,0.4442310995192269,0.0353011962482369,0.0107023300385292,0.013284044807376,0.3491188476182304,0.4015226624965177,0.0584224106444807,1.0,0.5008531851771104,0.3574501477627099,0.1568399476148902,0.950962573678866,0.0,0.3802343991011875,0.0127619834413893,0.0,0.8566345007082896,0.0103605389184842,0.0189375353923007,0.1400564560405307,0.0426752498792811,0.0060459814369954,0.0348415725684064,0.4879382017081403,0.0,CCCC(CCC)C(=O)Oc1ccccc1OC,2,1.854458734,CCCC(CCC)C(=O)Oc1ccccc1OC
199,0.44068789707878,0.7052089042837216,0.00730814149132,0.2990484714387427,0.3672562152834038,0.023439002723562,0.0087318114064794,0.0197786656221725,0.3524254202282981,0.3287464772038662,0.0589715070170204,1.0,0.4669148854654289,0.3592574068765315,0.1070075998095087,0.9598491984444169,0.0,0.5130775998502819,0.0066306280418814,0.0578070073658518,0.853979184664783,0.0,0.0129514825300676,0.0361956852362891,,0.0,0.0347834957853403,0.4882011040709834,0.0,CCCC=CC(OCC)OCC,2,2.30170616,CCCC=CC(OCC)OCC
214,0.5742375480210631,0.7265150506779472,0.0080405392030721,0.3769313261789255,0.269368765127937,0.0118621935246749,0.0082331021630083,0.0252360728332269,0.3417161279019191,0.352953377110325,9.134120781371808e-05,1.0,0.5811395614472971,0.3596577953483831,0.1366835041471545,0.9617581992544492,0.0,0.4933320415847319,0.0072951276018749,0.0616637058756298,0.855651889937619,0.0,0.0121395408945884,0.0129087470659252,,0.0,0.0348051135473133,0.4880208853390168,0.174796649288298,C=CC(=O)N(C)C,1,2.496531167,C=CC(=O)N(C)C
6847,0.4415794433167144,0.7567725619141122,0.0135157069617371,0.2289916337793527,0.4508597462107323,0.0237243870493498,0.2091795451725733,0.011754967018168,0.348924233598175,0.3826258281226385,0.0088237253238037,1.0,0.5664728110288098,0.3570654720633045,0.3215234674709631,0.9488211571776578,0.0058740282821991,0.5317763577578456,0.0122627107990158,0.0682445590492527,0.8558248007372703,0.06332289105398,0.0178254811850609,0.232022649438642,0.1540344520091416,0.0316259555370468,0.5908965429547509,0.4879716171930643,0.0,O=C1c2ccc(Br)cc2C(=O)C1c1ccccc1,1,3.302675745,O=C1c2ccc(Br)cc2C(=O)C1c1ccccc1
12620,0.4407301054525807,0.9382085034362512,0.0146162829826401,0.0151513060457282,0.4505479902113922,0.044768921152345,0.1442013623823119,0.0267777679800171,0.3514334092021331,0.3892765429032669,0.0409576424125007,0.7904383642353673,0.7402221642553304,0.3637467080931099,0.2083327329600841,0.8204760336701314,0.0113026467915718,0.5310136258675446,0.0706237316140155,0.0911151466425326,0.8538670989207197,0.0,0.0722525874822798,,,0.0,0.1757837028760805,0.4881719835477137,0.0,CCOP(=S)(OCC)SSSP(=S)(OCC)OCC,2,2.206855008,CCOP(=S)(OCC)SSSP(=S)(OCC)OCC
13036,0.4422693003487379,0.7299041898189559,0.0104119242265286,0.3424384940455839,0.3154004750684419,0.0235816948864559,0.0094093330981755,0.0127756549743119,0.3491120054043105,0.4112458512538556,0.0307410671113289,1.0,0.511553798562162,0.358600785637685,0.1359822208111756,0.9565807795418728,0.0,0.4137646418536364,0.0094466694204486,0.0243809785274503,0.8565231262190599,0.0,0.0120593512989975,0.0277427029091172,0.0145070877644708,0.0,0.0348392571355718,0.4879544090285198,0.0,C/C=C(\C)C(=O)OCC,3,1.408819768,CC=C(C)C(=O)OCC
2480,0.6024036747636974,0.7399748635360265,0.0303885666778835,0.3383916267023047,0.4253779646950463,0.0,0.0109046265713053,6.257541731269304e-05,0.3545260380770188,0.3505055409615571,9.134120781371808e-05,1.0,0.564578426954179,0.3573938505291997,0.2302925118773596,0.9509121196411412,0.0,0.5340475262840805,0.0275713439054614,0.024880933399369,0.7400947371639975,0.0225375006214616,0.0252840310107449,0.1270071127842815,0.0316580526978606,0.0122172715355769,0.0191538444934936,0.5251143169601966,0.2974530843761011,Nc1ccc(/N=N/c2ccccc2)c(N)c1,2,2.109,Nc1ccc(N=Nc2ccccc2)c(N)c1
12595,0.5757002311347905,0.7378259253090238,0.0165878184445456,0.2896196407802138,0.4159906064628408,0.0235816948864559,0.0109401876058093,0.0313232991911777,0.3491313243118164,0.4361987141225454,0.0090982735100735,1.0,0.6250606871739095,0.3572470761060924,0.2146449453660342,0.9500403956138084,0.0060587090966886,0.4299527650286892,0.0150500170614751,0.0860024547050709,0.8556818849708029,0.0344430964754214,0.0260676922017236,0.0867280762356331,0.0512502846513989,0.0147558500506429,0.034807329458703,0.488008835174296,0.1678673985010257,CN(C)C1=NC(=O)C(c2ccccc2)O1,2,1.832996156,CN(C)C1=NC(=O)C(c2ccccc2)O1
7643,0.5737260525645642,0.7439351162971135,0.1038737900591856,0.2558112358635479,0.5442238847984736,0.1226825478307676,0.0073295349207032,0.130903524952469,0.3524456211522394,0.384646668183173,0.1359369545557082,1.0,0.6461180726746272,0.360712226204304,0.13953360156789,0.9669698512305364,0.0915641900320318,0.5173632659456644,0.0942439970546505,0.0814948914008186,0.85444027466096,0.0728061107451728,0.0858499164255538,0.1183111677412227,0.3487917573889835,0.0354159257264818,0.0348409023501321,0.4881006052708139,0.1422184598654833,NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O,3,1.65751191,NCC1OC(OC2C(N)CC(N)C(O)C2OC2OC(CO)C(O)C2O)C(N)C(O)C1O
12791,0.5749921052581677,0.7485206481761751,0.0181119974662998,0.2888283834623058,0.3733088380825152,0.0,0.0077970497851099,0.0101390340728975,0.3490504395281826,0.4227161717598729,0.0496900265284907,1.0,0.5752187470863299,0.3600153475225484,0.1570496895357996,0.9642311715838136,0.0,0.518714731960561,0.0164328945241644,0.0507989532388439,0.8556677800254048,0.0174717961865183,0.0190173240856641,,0.0737783374074686,0.0030418257338603,0.0348053932091052,0.4880199257591727,0.2066080440423852,Cc1nc(C(C)C)c(=O)[nH]c1C,2,2.265005979,Cc1nc(C(C)C)c(=O)[nH]c1C
2729,0.4395820584886205,0.504191199226091,0.016017735901344,0.3069794965409765,0.2363822512865371,0.0252681807945478,0.0057565543580408,0.0237443960008886,0.3524214291955359,0.242877554375873,0.0190403006249754,1.0,0.5061179535012578,0.3620510818718313,0.089630327803794,0.9734601053176782,0.0,0.6957888528558676,0.0145327849715342,0.0578070073658518,0.7111666060489452,0.0,0.0112581581557316,,,0.0,0.0347444919676262,0.4882608543923188,0.0,OCCCCO,2,1.737083748,OCCCCO
7794,0.4431159348361655,0.9378636433137236,0.0281319899443773,0.0307406748387582,0.4700776730217878,0.0684527993982385,0.1357305268723082,0.0204712327811161,0.3490856567985986,0.5697126692334192,0.0295314241124171,0.8325086541142992,0.6171966200940684,0.3572420737033313,0.1938539169775379,0.8698208262389221,0.0197484519886726,0.4208428587340429,0.0290476104955011,0.0622072743309023,0.8566746516885765,0.0051802694592421,0.0442944995384713,0.0994237485677927,0.0349164124699611,0.0069812980203296,0.1650821920095272,0.4878795771118517,0.0,COP(=O)(OC)O/C(C)=C/C(=O)OC(C)c1ccccc1,1,3.678,COP(=O)(OC)OC(C)=CC(=O)OC(C)c1ccccc1
3664,0.5751497791307936,0.7647062360386212,0.0644905876996773,0.2850390360321248,0.522880235640528,0.0711731611480495,0.0115122373784478,0.0419158776885551,0.3488183486477026,0.4388176788093296,9.134120781371808e-05,1.0,0.7194902641136399,0.3568305634646727,0.3118127926819586,0.9480037052589928,0.0468321322752138,0.5356392216963813,0.0585118801745657,0.048677497658882,0.856542459352122,0.0765543119424734,0.0687740101264496,0.1579814013780817,0.3067019027290133,0.0269528453032345,0.034854185107545,0.4879694227231966,0.2332516229475544,O=C1NC(=O)C(=C2N=C(C3C(=O)NC(=O)NC3=O)c3ccccc32)C(=O)N1,3,1.5649937319999998,O=C1NC(=O)C(=C2N=C(C3C(=O)NC(=O)NC3=O)c3ccccc32)C(=O)N1
5275,0.5732499117373357,0.7569470304601762,0.0207129990696569,0.1188325268953008,0.41648616127833,0.0235816948864559,0.1356457445429033,0.0125875693584164,0.3491585897635496,0.4041589887990228,0.0175316273635084,1.0,0.6610208630138686,0.3572132019542496,0.2444569089732395,0.8492492255111613,0.0,0.3968163851965069,0.0278802464036206,0.0457552998476584,0.8556622249770088,0.0459733816290511,0.0250542844662538,0.1113405471264513,0.088255949006193,0.0404162885344143,0.1745016972206749,0.4880103816916231,0.0734343109275281,CCO/C(N)=C1\Sc2ccccc2C1=O,2,1.743,CCOC(N)=C1Sc2ccccc2C1=O
11139,0.5956361377036161,0.7523268365001576,0.0199449711989548,0.3014821697478737,0.4485527368819731,0.023439002723562,0.0091078670411133,0.0552085666435739,0.6512720494237428,0.3706627614991459,0.0379892600421372,1.0,0.5898339345724211,0.3589002695243671,0.1534851209192425,0.9582984046720084,0.0,0.401296911325366,0.018095939368905,0.1351434590313177,0.8536700670407974,0.0411324840241638,0.0344500378312698,0.1060798406167358,0.0345428495674741,0.0346252422050162,0.0347623004160524,0.4881903685780239,0.2194829438394574,C1CCc2c(OCCN3CCOCC3)n[nH]c2C1,2,2.196124349,C1CCc2c(OCCN3CCOCC3)n[nH]c2C1
7052,0.4423353603557496,0.9377196242784768,0.0171697777073972,0.2423335284648885,0.51028621370785,0.0354438884111308,0.0102175111862221,0.0181134609416756,0.3472474185442463,0.392195213559343,0.1155438370822358,1.0,0.4759075340301016,0.3581672237521552,0.1549539019387505,0.9544897361714372,0.0,0.412528508200751,0.0155780248199565,0.0820684711735597,0.8566052428500072,0.0884799236818521,0.0181709817195558,0.3349713234495853,0.1605368253532073,0.0803626201754998,0.0348439603965813,0.4879130523746414,0.0,CCC1CC2C3CCC4=CC(=O)CCC4C3CCC2(C)C1OC(C)=O,3,1.537182923,CCC1CC2C3CCC4=CC(=O)CCC4C3CCC2(C)C1OC(C)=O
10650,0.5815893368209342,0.7371879607115724,0.0470397276272293,0.2862227370378785,0.4086826829777042,0.0369262835382695,0.0095536641545496,0.0281563541409726,0.3468473604976246,0.4195681903145022,0.0389142321660431,1.0,0.6923177632127434,0.3584898147802324,0.1736153733856427,0.9562128130046292,0.0167472332738891,0.511954543599118,0.0426788311991522,0.076208936787002,0.995200871940216,0.0,0.0410031587425709,0.0583700646296709,0.0426752498792811,0.0,0.0349608292608615,0.4852862539601612,0.231337568248658,CC/C(=C\C(=N\O)C(N)=O)C(C)[N+](=O)[O-],2,2.519,CCC(=CC(=NO)C(N)=O)C(C)[N+](=O)[O-]
13032,0.5770724529968414,0.7305013733859747,0.0410063540450127,0.3411866859600245,0.3957659117463842,0.0356930943030305,0.0053978527343734,0.0317078597130103,0.3253583771425077,0.4406334438418718,0.0103079165089854,1.0,0.7211313816071981,0.3619212061417498,0.1983815183744741,0.9740446491430615,0.0175191151149547,0.4632832685995289,0.0372047915806109,0.0286317194552897,0.8558739696933393,0.0,0.0428210612703821,0.0296149051011588,0.0239506741958061,0.0,0.0348199197193574,0.4877047343613323,0.3366132288944957,CCNC(=O)NC(=O)/C(C#N)=N/OC,2,2.314792974,CCNC(=O)NC(=O)C(C#N)=NOC
4773,0.6045449648740242,0.7505350765515069,0.026924523446624,0.3323584970352924,0.4161254376196077,0.0244962839219488,0.011166994486367,0.0264160477006697,0.3473587666334236,0.4295362566530426,0.0103079165089854,1.0,0.674404516817238,0.3570312407459278,0.2494133214937693,0.9490043188694748,0.0059250464290919,0.5169121236554747,0.0244284405811677,0.0,0.8556595646269254,0.0222986276401902,0.032090346476398,0.1007421494859824,0.0479013483916122,0.0084805876313649,0.0348385844847848,0.4879527847769819,0.2598876636447335,Cc1ccc(-n2nccn2)c(C(=O)O)c1,2,1.7638577969999998,Cc1ccc(-n2nccn2)c(C(=O)O)c1
480,0.6024212709399059,0.9409888920966164,0.0391060789010075,0.0309077010341299,0.5320279753756444,0.0208265225705754,0.1359975160243175,0.0331660859571487,0.3252427351659523,0.3980131458593003,0.037222682373261,1.0,0.6851085369374403,0.3571842803722391,0.2426700174617035,0.8447488728001605,0.0097643157379881,0.4739754967339959,0.0486341840124997,0.1095118428666117,0.8550220018792013,0.0497168942600048,0.0587794148108325,0.1965612083157017,0.0806034363599982,0.0343434181410378,0.1745524971113479,0.4879903933324102,0.2175812799757688,CCN(CCC#N)c1ccc(N=Nc2nc3ccc(S(C)(=O)=O)cc3s2)c(C)c1,1,3.028931998,CCN(CCC#N)c1ccc(N=Nc2nc3ccc(S(C)(=O)=O)cc3s2)c(C)c1
3402,0.4426000824803766,0.731187427559279,0.0208238484530572,0.310909258083443,0.4630590835813442,0.0471633897729119,0.0111227682462587,0.0254887345313112,0.3488885495534909,0.4256924975884504,0.0584224106444807,1.0,0.5230083675082043,0.3570903688829963,0.1698284444343655,0.9492328357570848,0.0,0.4138156705002872,0.0188933388408972,0.0,0.8568395334783725,0.0084593446035109,0.0249532047423952,0.1533449021563806,0.0349164124699611,0.0060459814369954,0.0348577717382504,0.4878635273284373,0.0,CCCCOC(=O)c1ccc(C(=O)OCCCC)cc1,2,2.005097515,CCCCOC(=O)c1ccc(C(=O)OCCCC)cc1
11641,0.4395853559996006,0.9363474665652348,0.016017735901344,0.2513365345362714,0.3365687424986718,0.0252681807945478,0.0080526413949998,0.0232360061678245,0.3524218915107588,0.278356382178386,0.0499645747147606,1.0,0.4668856631917988,0.3599933283394541,0.0918327985214246,0.9634020551445622,0.0060587090966886,0.6802573746020184,0.0145327849715342,0.0236892679203112,0.7113776413376824,0.0,0.0112948300252034,0.0105399478433887,0.0145070877644708,0.0,0.0347445496023309,0.4882608702876837,0.0,CC(C)C(O)C(C)(C)CO,2,1.659886502,CC(C)C(O)C(C)(C)CO
8811,0.9982314745412932,0.9769427072272912,0.008008867950672,0.2332733475021063,0.5085121052709786,0.1864317303352637,0.0070031336763322,0.0603078446343097,0.3524241470277607,0.5652501902453868,0.0707470842703611,1.0,0.6063124569414841,0.3610286208876779,0.280810487604836,0.9684704535145128,0.0540860196200794,0.6708526348244541,0.0072663924857671,0.0,0.998079756093511,0.0,0.0959803229929778,0.0016135933832406,,0.0,0.0609791937041372,0.4131161148787382,0.0,OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F,2,1.99212958,OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
9137,0.6027254066963097,0.9410266691723932,0.081482214612324,0.0322074695425262,0.6257741533199395,0.0898408491240709,0.1359268161132579,0.0415678145596843,0.3455066151231688,0.4588304308775583,0.0145387629168595,1.0,0.6966970895426996,0.3559442643913449,0.2761143297713688,0.8461902848858848,0.0259005811703365,0.3778083358233842,0.0838382931341031,0.07069026762823,0.8551629703747214,0.0735404639480056,0.0941982397118021,0.5187254599157307,0.2767849676160065,0.0302153681969193,0.1745548859815073,0.4878922525656362,0.128472612544759,COc1cc(-c2ccc(N=Nc3c(O)ccc4ccccc34)c(OC)c2)ccc1N=Nc1ccc2c(S(=O)O)cc(S(=O)(=O)O)c(N)c2c1,3,2.017625665,COc1cc(-c2ccc(N=Nc3c(O)ccc4ccccc34)c(OC)c2)ccc1N=Nc1ccc2c(S(=O)O)cc(S(=O)(=O)O)c(N)c2c1
3908,0.5747218931682341,0.9378653543196748,0.0160652427799441,0.0212422541996973,0.4448483406634463,0.0335766908642588,0.1429066958524394,0.0184584010264573,0.3516094547316056,0.4706043504560503,0.0205244918101572,0.8665084855146264,0.8705861617354893,0.3586767475677737,0.2838541099320962,0.8269888339678221,0.006668792743928,0.469055263010447,0.0296259047071711,0.0516521273234071,0.8541243232029441,0.0181055276248427,0.0571993384003153,0.0449276590589537,0.0479013483916122,0.0035123978125444,0.2040193984367906,0.4882696814366355,0.0698752202416509,CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl,1,3.272959157,CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl
5015,0.574133429407566,0.9363794192875994,0.049094400126685,0.1159548854963125,0.5138321756820087,0.0727169548932475,0.1356454664361451,0.0617978418729623,0.3468508766285933,0.4371593034290343,0.0620216568005238,1.0,0.6922155492358743,0.3572139238996689,0.2333518443022171,0.8493476987632284,0.051490827283814,0.521567948391928,0.0536305023257484,0.0207670701090875,0.8561877190088232,0.1349602280765273,0.0555450500284444,0.1206521510791082,0.1719108080460279,0.1427529034332522,0.1745017019160897,0.4878636935887301,0.1027395595221832,CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,3,1.577958014,CC1(C)SC2C(NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2C1C(=O)O
12548,0.995656919017076,0.9378705019988776,0.0478631801896316,0.0293715934602765,0.5764902528440473,0.0798424229680576,0.1357857835696382,0.0552250972279132,0.3490793154712432,0.4466905680822315,0.0390059038209979,0.8343311365578595,0.7432538127963604,0.3568620192148325,0.2267964161342171,0.8682999382014503,0.0252931384650091,0.3877504574587748,0.0469495878306783,0.1030727731394403,0.9951943713735264,0.0472425989863249,0.0847555046028609,0.3252621459222919,0.1668824355527261,0.0203168284596312,0.2040017948772589,0.4132593207051328,0.1397929831196433,CCOP(=O)(CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC1CCOC1)OCC,2,2.303177207,CCOP(=O)(CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC1CCOC1)OCC
6590,0.5915530200225263,0.7051645418148973,0.0165878184445456,0.3381471690553913,0.2985561108916494,0.0119687072536806,0.0085364142489744,0.0185858902474897,0.341845813454227,0.3012309031684712,9.134120781371808e-05,1.0,0.7179401516282651,0.3594003184563037,0.1905730330071548,0.96058269192646,0.0,0.5746394971837464,0.0150500170614751,0.0,0.8586473593448297,0.0063445084526332,0.0257148350034755,,,0.0066230408305998,0.0349017327864497,0.4858634811036953,0.3142783494195856,O=NN1CC=CCO1,2,2.10305836,O=NN1CC=CCO1
1270,0.1290041610668786,0.7033547725625754,0.0,0.2840524549560226,0.2911396765264202,0.0,0.0084926968823797,6.257541731269304e-05,0.3417730393368291,0.2158536746351054,0.0489479309358998,1.0,0.3578440242395344,0.3594959977956682,0.0947694261449321,0.9610488878691856,0.0,0.6683094746996269,0.0,0.0,0.4336084256812753,0.0,0.0,0.0233287394257254,,0.0,0.0021004735115297,0.7894147923782153,0.0,C=CCCCC(C)C,3,1.050054784,C=CCCCC(C)C
8950,0.5742300666106883,0.9379428045233414,0.0116946099487321,0.2527937517768659,0.5056958839188559,0.0235816948864559,0.0113523786639853,0.0319148709739031,0.3490013129281713,0.3909237898336261,0.0477382879369879,1.0,0.5035204572629955,0.3571243864433123,0.1722391658068099,0.9494405880242286,0.0055595223406923,0.4190996718795051,0.0106104416228156,0.1107001906288494,0.8566109977921355,0.0108307534027855,0.0191000813052805,0.2030805539028406,0.0295893656395301,0.0139625960406593,0.0348393637580292,0.4879541291015948,0.049753191118835,CCC(=O)OC(Cc1ccccc1)(c1ccccc1)C(C)CN(C)C,1,3.606533628,CCC(=O)OC(Cc1ccccc1)(c1ccccc1)C(C)CN(C)C
9781,0.5737013644198383,0.7579367272022243,0.0151744888061917,0.321385500888329,0.400223599310065,0.0235816948864559,0.0114682826959485,0.0133465268276579,0.3490125178156825,0.4636003445828215,0.0307410671113289,1.0,0.5673826467874029,0.3567740086246298,0.1736651992084755,0.9477058068230008,0.006048062309157,0.4617445530405801,0.0137677125051633,0.0308318529378149,0.8566162485133381,0.0181055276248427,0.0185090739022717,0.0612533319278681,0.0701041921780055,0.0045344860777466,0.0348394224899124,0.487953997786281,0.082501642558785,CNC(=O)Oc1ccc(C)c(C)c1C,1,2.783683393,CNC(=O)Oc1ccc(C)c(C)c1C
10363,0.5732452763943698,0.7033420263260504,0.0103010748431283,0.2880296928497482,0.204328640270571,0.0,0.006084412657868,0.006170181927118,0.3521601520351289,0.2024907985179821,0.0389142321660431,1.0,0.4370840302300963,0.3617105302071108,0.0652144391419954,0.9720007343722384,0.0,0.7294452844803931,0.0093460965140712,0.0264315859727644,0.4429959201382142,0.0,0.0055040273575607,0.0129087470659252,,0.0,0.0174248513100282,0.5357766860753835,0.20720618965242,CC[C@H](C)N,1,2.284365421,CCC(C)N
123,0.581832472775379,0.7462096517336585,0.0421663136641659,0.3332081125004747,0.3873855475169429,0.036995677846116,0.0106999167538309,0.0151784905439973,0.3468508862472582,0.4982646464257393,9.134120781371808e-05,1.0,0.7419433683475077,0.3574124770409653,0.2918414393299187,0.9508957090924516,0.0267709332027186,0.5246007759577775,0.0382572152080601,0.0265388823119662,0.995357055755954,0.0128886858791925,0.041926854406664,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.0349789250515687,0.485227540172131,0.1936803520239909,O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1,0,3.66301031,O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1
7831,0.5759557091542173,0.9378092684762848,0.0104119242265286,0.2618875347561475,0.4855898718436067,0.0,0.011289319660404,0.0324965859004493,0.3529733262467336,0.3615628101134102,0.0285147803335563,1.0,0.5195836936923236,0.3571690820809486,0.1814764370533202,0.9496679289415284,0.0,0.2387165065190459,0.0094466694204486,0.1584765166234659,0.9951920185257708,0.0201285486864939,0.0204816507108744,0.2450559348242232,0.0447712474836367,0.012091962873991,0.0347619052099892,0.487701655572415,0.1238332215096707,CN(C)CCC[N+]1([O-])c2ccccc2CCc2ccccc21,1,3.463,CN(C)CCC[N+]1([O-])c2ccccc2CCc2ccccc21
9225,0.588027153895671,0.941204399102208,0.0310813753241354,0.0315777690271481,0.4728949086703773,0.0326887160952503,0.1359127406211195,0.0329641913214694,0.34684349216739,0.438112625094642,0.0554295461978318,1.0,0.6627011429940741,0.357227742469156,0.1808592565925489,0.846399055818383,0.0159353717681372,0.554652218141608,0.0312099279826152,0.0572634389105794,0.8557268776784549,0.0173335194416442,0.0454183277162673,0.094288262335734,0.011514283189158,0.0060459814369954,0.174549958600575,0.4879329960033246,0.1847862898506496,Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1,3,1.618267107,Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1
4204,0.4428424220446032,0.937859100925834,0.0257289336685207,0.0307406173994424,0.4204142070403759,0.0575051949090564,0.1357304686739057,0.031939880131129,0.3515906681707204,0.5246979340009394,0.0584224106444807,0.8419556010446811,0.5721325797776197,0.3619096757563482,0.118474197178856,0.8698219522199443,0.007764696462892,0.5518230292441801,0.0268673335608196,0.0,0.8550279457802724,0.0,0.0389249751694115,,,0.0,0.1650821891479332,0.4880706948630899,0.0,CCCCOP(=O)(OCCO)OCCCC,2,2.443862073,CCCCOP(=O)(OCCO)OCCCC
10611,0.5760723131748964,0.9363752194705072,0.0200676973020051,0.1163351471165199,0.3994997324667163,0.0238309007783555,0.135688962722572,0.0348747861601329,0.3490166330145292,0.4818316213651833,0.0275291355380874,1.0,0.7139957427097068,0.3612105551198183,0.1895428633791796,0.8488860046295045,0.006048062309157,0.5452446752822462,0.0363822488820243,0.0811665270860909,0.8568393460878713,0.0171752618554188,0.0383814797665669,0.0140969758704467,0.0048356959214902,0.0408103746997196,0.1745106202627542,0.4876759107733514,0.1720371265664554,CNC(=O)O/N=C1/SCCSC1(C)C,0,5.938,CNC(=O)ON=C1SCCSC1(C)C
7037,0.4397672815746951,0.9376435910930312,0.00365407074566,0.0148193326675736,0.3992610641052424,0.0111922302880862,0.1437415040105479,0.0126154215664137,0.3505434636096339,0.3419196890208305,0.0197823962175663,0.9231132208653914,0.6323449993771432,0.3574632362559704,0.2102534683924009,0.8230084642552448,0.0054260711863822,0.4112136114264072,0.0274528115515166,0.0543243301054484,0.8535055130741875,0.0063445084526332,0.0261721207816544,0.0413001809017478,,0.0069812980203296,0.1749161394623201,0.4882764053995113,0.0,CCCSP(C)(=S)Oc1ccccc1,1,3.073466313,CCCSP(C)(=S)Oc1ccccc1
13079,0.5736069930077548,0.9363488652855464,0.0355470219125477,0.2538268720089025,0.3958605882412351,0.0497644647164967,0.007738928228717,0.0476643924209982,0.3490820805779495,0.3772391004067534,0.0390059038209979,1.0,0.5812774204290619,0.360229304098233,0.1185333792725253,0.9645220536742004,0.0172969321175592,0.5565654626101545,0.032251575941524,0.0812244910585268,0.855643699437929,0.0,0.0293564770854766,0.0332590515680454,0.0145070877644708,0.0,0.0348103058218545,0.4880013356402031,0.0876546266418606,CC(C)(CO)[C@@H](O)C(=O)NCCCO,3,1.312291629,CC(C)(CO)C(O)C(=O)NCCCO
10222,0.441397898663429,0.9381348433607656,0.0067578534808685,0.2468873627693043,0.3650536581725826,0.0118621935246749,0.0095359024285294,0.0059087712177403,0.3490979296803012,0.3050972399667737,0.0496900265284907,1.0,0.4497614344806672,0.3602465046570125,0.137121464666508,0.9646958853569852,0.0,0.5208100725375611,0.0061313553995079,0.0539789362881981,0.8556385259321795,0.1707795462071967,0.005811092429937,0.0583700646296709,0.0479013483916122,0.264862367683678,0.0348050362668843,0.4880212009640038,0.0,CC1C(=O)CC2(C(C)C)CC12,1,2.483550213,CC1C(=O)CC2(C(C)C)CC12
2698,0.5752536409278883,0.7736109438198786,0.0161523387240444,0.3053498206756939,0.5128173208667264,0.0581774943839408,0.0131270626520095,0.0137963429304559,0.3548283859558857,0.4761469009245604,9.134120781371808e-05,1.0,0.5834165486062932,0.3554194091613492,0.2789013932729701,0.9411928239176942,0.0,0.4188606150076417,0.0146549092149925,0.0235634225427433,0.854500621648832,0.0838719913407759,0.0345017819348443,0.3507595213920497,0.21461751481028,0.0318439813606794,0.0348037243409071,0.4881036446042429,0.0547124958273656,C[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3,2,2.301991555,C[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3
426,0.9965230266740728,0.9361514505988434,0.0273718798867752,0.2758497255054159,0.4166415114583146,0.0578552382829209,0.010748993900289,0.0204632583751212,0.3531037453325352,0.5016824743838855,0.009205005846731,1.0,0.8197762124139466,0.3573341357917959,0.2878396598936424,0.9505809516350564,0.0233254901442077,0.5810940462861452,0.0248343240961907,0.0,0.996616734484206,0.0537428747511068,0.0422830724418337,0.0595162889840309,0.0790736641433735,0.0136599632793277,0.0608763103826299,0.413188470973398,0.1708488047936238,Oc1ccc(O)c2[nH]c(C(F)(F)F)nc12,0,3.876325365,Oc1ccc(O)c2[nH]c(C(F)(F)F)nc12
7531,0.5815893952260531,0.7644776195885528,0.0439478216116708,0.281107436086298,0.5649294895156126,0.0593441834973329,0.0115082880423564,0.0496676538164955,0.3472007368901013,0.4346909254184801,0.0389142321660431,1.0,0.6127910410858082,0.3570341052523723,0.2094222290707596,0.9490466054808496,0.0226109287573403,0.4095223796686855,0.0398735654891255,0.1601875297292687,0.9952024207627138,0.0296864255798489,0.056352522262971,0.2719256162510033,0.2140673082060459,0.0169542595937606,0.0349654480319625,0.485283911898956,0.1097576268936975,COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1,1,3.4160006760000003,COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1
4792,0.5732555198053026,0.9356512281480976,0.0318256497555375,0.2528113229929828,0.4008848855132529,0.0363584774466237,0.008320613494371,0.017230448603264,0.3468285359298808,0.3953304553565009,0.0664126991678798,1.0,0.579735377473771,0.3597821932931329,0.1443208434361148,0.9624032955157166,0.0059250464290919,0.5530088876954014,0.0288751997988541,0.0280895348853616,0.8558222948602986,0.0109890109890109,0.0225890292308189,0.0603478206697492,0.0036267719411177,0.0192381951286237,0.0348430920139383,0.4879123168552349,0.0759279519146017,NC(=O)CC1(CC(=O)O)CCCCC1,2,1.85990774,NC(=O)CC1(CC(=O)O)CCCCC1
1370,0.57404571954744,0.93796818130809,0.0116946099487321,0.2526054286529873,0.4339408633669808,0.0235816948864559,0.0103946559569751,0.0355433301161949,0.3491630030839187,0.4189463382486359,0.0640846180464163,1.0,0.5640470209513523,0.3578121113861174,0.1991459319608056,0.9527858851124066,0.0,0.4247588696737379,0.0106104416228156,0.105483211395552,0.8566123425441079,0.1039753733165589,0.020327361447029,0.1634035518209939,0.0338713682756883,0.069276663704708,0.0348393222619363,0.4879542568261443,0.0891776932629111,O=C1C=C2C=CC3CC2(O1)C1CCCCN31,2,2.43390578,O=C1C=C2C=CC3CC2(O1)C1CCCCN31
8601,0.5761817048033631,0.9412540148709154,0.0257368514816207,0.031787804975132,0.4685742342093729,0.0208265225705754,0.1359127986400526,0.0580912874593162,0.3468808945388767,0.4499360693189819,0.0073150520623366,1.0,0.7560067194703846,0.3574461233079912,0.2288871622464367,0.8463966860604794,0.0099489743934044,0.5077948668446073,0.0263608771394191,0.1364996784949804,0.8550254869384555,0.0416408488088729,0.0531352933176048,0.1145674593535375,0.0366313342828796,0.023569661036264,0.2040017886249262,0.4879905463699323,0.2647745215993906,CN1CCN(C2=NS(=O)(=O)c3cc(Cl)ccc3N2)CC1,3,1.6229707009999998,CN1CCN(C2=NS(=O)(=O)c3cc(Cl)ccc3N2)CC1
10525,0.4413917106472371,0.7250733417423428,0.0067578534808685,0.271901395361715,0.2941487800783422,0.0118621935246749,0.0088658230299274,0.0064171610508044,0.3416091308685211,0.3191571465731555,0.0205244918101572,1.0,0.463089744505385,0.3591594288742198,0.1282523216128264,0.9593879744427404,0.0,0.5334327905573141,0.0061313553995079,0.0258894014028364,0.8546099984271825,0.0,0.00561739247696,0.0365114503477506,0.0145070877644708,0.0,0.0348049452785923,0.4880212782840498,0.0,C=CC(C)C(C)C=O,2,1.367,C=CC(C)C(C)C=O
12123,0.5760724958221479,0.7288319663078536,0.0237217680476652,0.1184435907869651,0.385743676893632,0.0355504021401366,0.1356451859950802,0.0371098249748406,0.3490294412354897,0.4818459005501108,0.0193148488112453,1.0,0.7274672388375905,0.3623168095617172,0.1824999920628621,0.8493788501652814,0.006048062309157,0.5034970260103266,0.0306100824338643,0.0559991900119529,0.8568555071068764,0.0125062767852494,0.0384298092331891,0.0241804687595953,0.0190096627068851,0.0157079205457417,0.1745016953578174,0.4876695547334941,0.1853664893493396,CNC(=O)ON=C1SCCOC1C,0,4.5320129410000005,CNC(=O)ON=C1SCCOC1C
9412,0.4423456244689385,0.936140861110024,0.0171697777073972,0.2662749068944152,0.4220826350274859,0.0354438884111308,0.010954601272175,0.0186218507747396,0.3488804473303999,0.4004178302331855,0.0307410671113289,1.0,0.5253336722149945,0.3572408189084888,0.1871653008175252,0.9499873715965098,0.0053748415262029,0.4203153700706743,0.0155780248199565,0.024338748829441,0.8565905623382724,0.0051802694592421,0.0181739965702889,0.087452212851544,0.0190096627068851,0.0069812980203296,0.0348442453555512,0.4879117555507137,0.0,CC(C)(C)C(=O)OCC(=O)c1ccccc1,3,1.342951408,CC(C)(C)C(=O)OCC(=O)c1ccccc1
1299,0.5769974498592478,0.7391670894390394,0.0261723312021219,0.2866421291710312,0.4270150115289315,0.0118621935246749,0.0103451987463726,0.016846141287588,0.3253618484273115,0.4056188272933097,0.0190403006249754,1.0,0.6202602124181179,0.3578497380318269,0.2733029049924597,0.953160305364126,0.0058633814946676,0.5160787165120366,0.0237459815736067,0.1050960064721226,0.8556567135001034,0.0212215737345836,0.0249105115810757,0.1454540179672429,0.0737783374074686,0.0094634578386766,0.034805144394269,0.488020726978455,0.2240134083377556,CC1=NC(=O)C(C#N)=CC1c1ccncc1,1,3.36570187,CC1=NC(=O)C(C#N)=CC1c1ccncc1
577,0.5736728287772415,0.7464182191578705,0.0322334171301886,0.2964441139852738,0.481875424473267,0.0354438884111308,0.0660681232911386,0.0192555244258924,0.3488645362839155,0.4253952103516036,9.134120781371808e-05,1.0,0.7174281359129846,0.3570623247056947,0.2845541196079986,0.9491527795400546,0.0117884279237596,0.4099306968591877,0.0292451644187424,0.0711924829026316,0.8565812447195351,0.029081678048021,0.0422344694178868,0.1948074126577343,0.1188284901907998,0.0104719470304945,0.2040105798660831,0.4879095940097975,0.1080972361103552,COC(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1N,2,2.370559828,COC(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1N
2278,0.5815973071341547,0.7298008496187388,0.0282270037015776,0.2987442327988043,0.4440547744245524,0.012180793724421,0.0660259545100292,0.0287713341972254,0.3472913908535992,0.5177273402501912,0.0199652727488814,1.0,0.7062456127064249,0.3583545087446634,0.2027715703747531,0.955608490106028,0.0048868076169572,0.501952194075802,0.0256101722311021,0.115204977166927,0.9952008599247152,0.0125062767852494,0.0438838561931765,0.0984525852254535,0.011514283189158,0.0046831970833925,0.2040017855619888,0.4852882713711041,0.2799424132554761,CCN(Cc1ccc(Cl)nc1)/C(=C/[N+](=O)[O-])NC,2,2.235239783,CCN(Cc1ccc(Cl)nc1)C(=C[N+](=O)[O-])NC
5455,0.5744284878371408,0.7521029535650101,0.0140857895049387,0.2980374204484442,0.4855387162432449,0.0118621935246749,0.0660274503066363,0.0384680655189657,0.3491351297189199,0.37773247378063,9.134120781371808e-05,1.0,0.6193687197862765,0.3572399656840993,0.2263364552742281,0.9500433079027872,0.0,0.5198824211784667,0.0127799428889567,0.0792362395844009,0.8556565994384818,0.025377128951003,0.0329526666493084,0.2336457640935035,0.0922620458151099,0.0112819549522427,0.2040017869097694,0.4880206808629003,0.1802049024741579,CN(C)CCN1C(=O)c2ccccc2Nc2cc(Cl)ccc21,1,3.1156022610000003,CN(C)CCN1C(=O)c2ccccc2Nc2cc(Cl)ccc21
10560,0.1356530571567549,0.5299189666822679,0.0,0.3058470571565626,0.3490461679268912,0.0,0.0100917748953379,6.257541731269304e-05,0.341774624792167,0.2621132440383149,0.0482058353433089,1.0,0.3731420521904912,0.3580553751649216,0.1274485386087019,0.954002793811252,0.0,0.6310523787172546,0.0,0.0,0.4645347363577068,0.0,0.0,,,0.0,0.0024959687300221,0.7871085084588421,0.0,C=C/C=C/C=C/CCCCC,3,1.298,C=CC=CC=CCCCCC
12341,0.4404609224219611,0.937863122045865,0.00730814149132,0.0199833898549018,0.423894194268219,0.0223844605761725,0.2091795650491891,0.0134787460572355,0.3513579962937238,0.3826242272245967,0.0103079165089854,0.8952548679526868,0.846253394288905,0.3574567096757863,0.3055232634458167,0.8266032128211057,0.0064435405345243,0.4282903253590904,0.0216806451033566,0.1041664404165733,0.8537756545709867,0.0181055276248427,0.0434824346657037,0.0752829791705981,0.0479013483916122,0.0045344860777466,0.5908965429357778,0.4882567220750657,0.0,CCP(=S)(OC)Oc1cc(Cl)c(Br)cc1Cl,1,3.658044803,CCP(=S)(OC)Oc1cc(Cl)c(Br)cc1Cl
861,0.5732547774574555,0.7069823357375805,0.0170589283239969,0.3828530918668104,0.204328640270571,0.0118621935246749,0.0082328612803161,0.006034055035829,0.3416182798700746,0.3571899357573027,9.134120781371808e-05,1.0,0.6568006090729647,0.3596551188220118,0.161831950948488,0.9617487380998968,0.0058633814946676,0.5594255735347711,0.0154774519135791,0.0,0.8556408151207099,0.0,0.0110080547151215,0.0129087470659252,,0.0,0.0348051348105942,0.4880207976051935,0.20720618965242,C=CC(N)=O,1,2.430137382,C=CC(N)=O
8985,0.4426047344117003,0.750101324605028,0.0208238484530572,0.2991776733101446,0.5561886429889791,0.0471633897729119,0.0111891301959053,0.0254887345313112,0.3488873103858658,0.4368613713946185,0.191065126564613,1.0,0.4618442486042971,0.3570628341723623,0.132298935289649,0.9490914831679704,0.0118500928581839,0.4137637082090504,0.0188933388408972,0.0,0.8568426899653373,0.0084593446035109,0.0251370034198801,0.2051374031332093,0.0575264994862477,0.0060459814369954,0.0348579120868685,0.4878635238563671,0.0,CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCC,3,1.676399591,CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCC
3773,0.6027293559105573,0.7665626269172324,0.0586314060056612,0.2979107674240306,0.6498332460904143,0.0489925678438977,0.0660695118672556,0.0223297589565691,0.3488888541253463,0.4240631221016965,0.0409576424125007,1.0,0.6302826956126409,0.3558915148349252,0.2739838964291698,0.9434210108055496,0.0117267629893352,0.5345296835320809,0.0531958836946175,0.1408343132318679,0.8558310723617795,0.0973798233221593,0.0764807485754893,0.0,0.505255184186881,0.034952356255103,0.2040106062309514,0.4879708780260721,0.13745073132835,Cc1ccc(Cl)cc1N=Nc1c(O)c(C(=O)Nc2cc(C)c(NC(=O)c3cc4ccccc4c(N=Nc4cc(Cl)ccc4C)c3O)cc2C)cc2ccccc12,3,2.097090613,Cc1ccc(Cl)cc1N=Nc1c(O)c(C(=O)Nc2cc(C)c(NC(=O)c3cc4ccccc4c(N=Nc4cc(Cl)ccc4C)c3O)cc2C)cc2ccccc12
3032,0.57640614209164,0.7153305991890948,0.0254438923969199,0.3194475224128388,0.4104532747020032,0.011719501361781,0.0075916093241776,0.0416190666877128,0.3524658694710764,0.3789325530662677,0.0205244918101572,1.0,0.5926374606395169,0.3601851978067831,0.143897351160626,0.964715424384474,0.0,0.3996404112915205,0.0230850739031267,0.0822802870857886,0.8536063107307921,0.0125062767852494,0.0328840964079352,0.0467222543106868,0.0072535438822354,0.0036275888621972,0.0347526846631515,0.4882401058876499,0.3282096787598814,CCN(CC)CCOc1ccnc(N)n1,2,1.778731989,CCN(CC)CCOc1ccnc(N)n1
8170,0.4392160038639181,0.7042530221207959,0.0091292385043251,0.0572545905045595,0.3935915893897994,0.0112639860736859,0.1356888461886115,0.0222398369755567,0.352425423133624,0.3391298198674733,0.0766292744690516,1.0,0.5334872558409138,0.3611752744802283,0.1265940400675299,0.8488101057630607,0.0110929921398446,0.2608638418405605,0.0082828972180815,0.0538131216151038,0.9948836350262756,0.0,0.0184247702004897,,,0.0,0.2040017850439991,0.4883558814363257,0.0,CCCCCCCC[S+]([O-])CCCCl,3,1.625261537,CCCCCCCC[S+]([O-])CCCCl
11062,0.5740549276391287,0.7474345836791936,0.0080405392030721,0.3343488158954318,0.4126653414376316,0.0118621935246749,0.0109750738298537,0.0126500513786984,0.3491342632815511,0.3569234284931328,0.0307410671113289,1.0,0.516419913669697,0.3572049452682522,0.1749573564866259,0.9498883814747436,0.0,0.5138169962088949,0.0072951276018749,0.0535126528546587,0.8556526619852836,0.0115556796277628,0.0130263272605951,0.109122194178415,0.0239506741958061,0.0060459814369954,0.0348051343549039,0.4880208226345996,0.0903674579136063,CC=CC(=O)N(CC)c1ccccc1C,2,2.132014075,CC=CC(=O)N(CC)c1ccccc1C
4586,0.5815890357978517,0.7463141434074682,0.0337021714602426,0.2985393356122313,0.5466457152831795,0.024042987249096,0.0110776166619999,0.0160491858514079,0.3472757260946909,0.4285573625255968,0.1334761527205368,1.0,0.5479120155433784,0.3571854108860488,0.1651311439486227,0.9498316350284058,0.0048868076169572,0.5244347925030628,0.030577755428243,0.1839568714660399,0.9952017750643034,0.0182573660289723,0.03751452740963,0.2185402916431199,0.0491289163391381,0.0106436637087767,0.0349598967944376,0.4852870804115046,0.1189739397795335,CCCCCCCCCCCCCC(=O)Nc1ccc(Cc2ccccn2)c([N+](=O)[O-])c1,1,3.643057684,CCCCCCCCCCCCCC(=O)Nc1ccc(Cc2ccccn2)c([N+](=O)[O-])c1
43,0.4399151606685674,0.9349707934160894,0.00365407074566,0.2704723267075449,0.269394874682415,0.011719501361781,0.0067753484484818,0.0124033920325368,0.3524437865333858,0.2388481180978253,0.0492224791221697,1.0,0.4346989114008482,0.3610914697334076,0.0815295998548638,0.9687232609951044,0.0,0.4914403332191723,0.0033153140209407,0.0289035036829259,0.8535949018961767,0.0,0.0062090638708107,,,0.0,0.0347525971609649,0.4882404670003336,0.0,CCOC(C)(C)C,2,1.569704718,CCOC(C)(C)C
13107,0.3455089063916008,0.7469009773970491,0.0,0.24070653076787,0.3738548572876559,0.0,0.0662494288462149,0.0326762815340425,0.3543130021056768,0.3248865673076771,0.0476975008774749,1.0,0.6176325084941635,0.3607983249487608,0.3612174908061485,0.9664856091163252,0.0320233197019388,0.7104496516164622,0.0,0.0,0.455882638795398,0.0195360195360195,0.0347310036455688,,0.1323839235092896,0.0080613085826606,0.2040457539024411,0.7912202568751208,0.0,Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl,1,3.583,ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl
7668,0.589600983024533,0.748699892182052,0.0451790415487242,0.296637137250031,0.6073938705108216,0.0237243870493498,0.0660688575127751,0.0351009623502117,0.3489069620130157,0.4221326791365519,0.0205244918101572,1.0,0.6642278069747749,0.3566853658387579,0.2844243182232017,0.947222885333259,0.0,0.5472603146379544,0.0409906431278173,0.0,0.8558411965160139,0.1108171090708314,0.0794021098297283,0.4080899272343823,0.2237039158606925,0.0500684849797116,0.204010596909058,0.4879708681136464,0.2379437800273708,CC1=NN(c2ccccc2)C(=O)/C1=N/Nc1ccc(-c2ccc(N/N=C3/C(=O)N(c4ccccc4)N=C3C)c(Cl)c2)cc1Cl,2,2.09586924,CC1=NN(c2ccccc2)C(=O)C1=NNc1ccc(-c2ccc(NN=C3C(=O)N(c4ccccc4)N=C3C)c(Cl)c2)cc1Cl
6867,0.4415811362728998,0.9375511387145112,0.0135157069617371,0.2467256851018052,0.359994946018325,0.0237243870493498,0.0663167462046135,0.0161354898656306,0.3489151485268366,0.434594406725815,0.0064855813891199,1.0,0.5825440524995611,0.3593513736363236,0.5502730375426619,0.95940905260836,0.0257719059576609,0.5422279038082336,0.0122627107990158,0.0,0.8558298852723117,0.0732600732600732,0.0344612620596003,,0.0615483608011545,0.036403332101494,0.2040305048477972,0.4879716162197967,0.0,O=C1C(Cl)=C(Cl)C(=O)C1(Cl)Cl,2,2.368965231,O=C1C(Cl)=C(Cl)C(=O)C1(Cl)Cl
5651,0.5741363840757139,0.7115242103919851,0.0012826857222035,0.3279912123960148,0.3713391272190062,0.0,0.0115125024560002,0.0187562033816465,0.3252554334259958,0.294784619897855,0.0097486974477096,1.0,0.4666363453566163,0.3565863425759707,0.1895775458369711,0.946830071801893,0.0,0.5360332920350923,0.001163772202367,0.0286317194552897,0.7118206211642458,0.0063445084526332,0.006932066485521,0.0554854058182344,,0.0069812980203296,0.0175112184385611,0.5355625380183141,0.1087360664572389,C#CCN(C)Cc1ccccc1,1,2.724909095,C#CCN(C)Cc1ccccc1
5554,0.576965307985067,0.7034436020315302,0.0094182386824758,0.294469459720946,0.204328640270571,0.0,0.0066498953534236,6.257541731269304e-05,0.325330390695935,0.2955048616792411,0.0205244918101572,1.0,0.499055807033069,0.3610580756325059,0.1343372985951267,0.9692154374907456,0.0,0.5005932872371345,0.0085451051525655,0.0258894014028364,0.7230423294370845,0.0,0.0055307126113978,0.0129087470659252,,0.0,0.0177823523591642,0.5348788584759285,0.2082107903580994,CC(C)C#N,1,3.0471303510000003,CC(C)C#N
8457,0.5769653148970864,0.5210675362979875,0.0094182386824758,0.4205639106397135,0.2013510263114029,0.0,0.0087074324119967,6.257541731269304e-05,0.3252485831363198,0.3195735071720056,0.0103079165089854,1.0,0.5303441805156587,0.359178377235477,0.1896355861576316,0.9597234042343276,0.0,0.5113746226781521,0.0085451051525655,0.0265811120099755,0.7230429596328234,0.0,0.0055860703502872,,,0.0,0.0177823566936105,0.5348788591781891,0.210294803644715,CC=CC#N,2,2.126826539,CC=CC#N
1174,0.5746134757549994,0.7399901964986448,0.0164571745283952,0.2968713491118566,0.4119869840702395,0.0235816948864559,0.0660272724573601,0.0325485446250558,0.3490355856590895,0.3922878728239902,9.134120781371808e-05,1.0,0.6858546880546033,0.3574360810676885,0.2050654601272208,0.9508274798979988,0.0,0.37726139083053,0.0149314847075303,0.0865446392749989,0.8556695891273991,0.0144410045370474,0.0311557409744743,0.0832281087273516,0.0349164124699611,0.0052359735152472,0.2040017842889325,0.488008759289291,0.1660189151486163,COc1ccc(NC(=O)N(C)C)cc1Cl,2,2.155106302,COc1ccc(NC(=O)N(C)C)cc1Cl
9553,0.5749436651563264,0.7401784226209772,0.0165561471921455,0.2926334055306484,0.4643858952131114,0.0243535917590549,0.0660274231819267,0.0173570384158986,0.3544042892438172,0.3835978557492766,0.0295314241124171,1.0,0.6074428467063065,0.3572145435412209,0.2331780410261836,0.9497217028330996,0.0060587090966886,0.3925930695580036,0.0150212819453673,0.0219728006738215,0.8537205566584011,0.0225375006214616,0.0250780401635537,0.1564075944096718,0.0712755096284107,0.0122172715355769,0.2040017861553986,0.4882125675881807,0.0629618442516181,Cc1cc(Cl)ccc1OC(C)/C(O)=N/c1ccccc1,2,1.859981439,Cc1cc(Cl)ccc1OC(C)C(O)=Nc1ccccc1
10352,0.4422530986788551,0.7138142746671262,0.0147667214315406,0.3144213643231818,0.3661866720572365,0.0244962839219488,0.0098150274526461,0.0112589689847476,0.3472907402999373,0.4153710772653802,0.0496900265284907,1.0,0.4924846045054522,0.358369205505467,0.1426021339562097,0.955511423585798,0.0059250464290919,0.5857068867965615,0.013397747885275,0.0265811120099755,0.8556555325482748,0.0,0.0112157173375923,0.0714408628220744,0.011975337097903,0.0,0.0348385515620571,0.4879530143548207,0.0,CC(C)=CCC/C(C)=C/C(=O)O,2,1.65771721,CC(C)=CCCC(C)=CC(=O)O
3320,0.4404714761670891,0.5128996103146172,0.0146162829826401,0.3212692196520501,0.3929200193696393,0.0468780054471241,0.0075017997347166,0.0401353642613694,0.3415588701685405,0.3334208668989726,9.134120781371808e-05,1.0,0.5324292206495541,0.3604081577026883,0.1340534963092308,0.9653837258745588,0.0,0.3757976616141049,0.0132612560837628,0.0,0.8537920920137902,0.0,0.0260250918347666,,,0.0,0.0347822532602576,0.4881881227268461,0.0,C=COCCOCCOCCOC=C,2,1.677397425,C=COCCOCCOCCOC=C
3575,0.1411930955083566,0.7395709601826668,0.0,0.3346908193189937,0.3209050782801613,0.0,0.0114241695363782,6.257541731269304e-05,0.3543451502614697,0.2834577369034166,0.0307410671113289,1.0,0.3839263861580276,0.3568154546753263,0.1624618733913121,0.9479383351476328,0.0,0.5724754268758026,0.0,0.0,0.5933229083559034,0.0179449798006093,0.0,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.0028255059417199,0.7851235273642623,0.0,Cc1ccc(C)c(C)c1,2,1.52752242,Cc1ccc(C)c(C)c1
9142,0.4422536916385144,0.9404228880733124,0.0220748629228607,0.0290121906016717,0.3701375498032533,0.0463129646209702,0.1357856322061105,0.0293415598067867,0.3513456796956205,0.4714403309793464,0.0143124429846181,0.829206959836239,0.8121703942044152,0.3640382449117974,0.2511048198269704,0.8682928297184408,0.0171055779612371,0.5305671807351477,0.0235520195398789,0.0622072743309023,0.8545920921141901,0.0,0.0475862634972831,,,0.0,0.2040281846672436,0.4880876078564322,0.0,COP(=O)(OC)C(O)C(Cl)(Cl)Cl,1,2.96662617,COP(=O)(OC)C(O)C(Cl)(Cl)Cl
12316,0.4422703848607652,0.7268990461391258,0.0104119242265286,0.2787185275082592,0.4300914284962127,0.0235816948864559,0.009942450349569,0.0127756549743119,0.3472227464742902,0.4120651341308812,0.0606486974222533,1.0,0.4658816026069078,0.3583332571286113,0.1389929127166501,0.9553593011204444,0.0,0.4147860937977927,0.0094466694204486,0.0524705134128119,0.8565202945754778,0.0,0.0124006006021606,0.0997870445593464,0.0397928221113078,0.0,0.0348392941680758,0.487954294176485,0.0,C=C(C)C(CC=C(C)C)COC(=O)C=C(C)C,3,1.498503531,C=C(C)C(CC=C(C)C)COC(=O)C=C(C)C
645,0.4394281529121215,0.9365389129628158,0.008008867950672,0.265244065691723,0.4129229602750738,0.0126340903972739,0.0114391998696222,0.0052246875684245,0.3524264101557347,0.3333490666837798,0.0773713700616424,1.0,0.4353841900332044,0.3568721542822572,0.1384816469775591,0.9481795307144564,0.0,0.5971531009120168,0.0072663924857671,0.0,0.7122072988180915,0.0119633198670729,0.0058676976447685,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.0347354000617397,0.4883121919333806,0.0,CC(C)(C)c1ccc(O)c(C(C)(C)C)c1,2,1.895265552,CC(C)(C)c1ccc(O)c(C(C)(C)C)c1
7334,0.5815953512804268,0.7699131109330533,0.0442447396029216,0.3118131263567472,0.5206080985839652,0.0374489745189689,0.01219056094452,0.065176757633476,0.3473255929944761,0.4482202620734243,9.134120781371808e-05,1.0,0.6386236947300207,0.3561729128917106,0.2075364419916709,0.945025709527398,0.0048868076169572,0.5212854211618203,0.0401429572026364,0.1646291826758684,0.995201657182636,0.0341281081283093,0.0506647090294054,0.2574121886541196,0.1206974001869901,0.0143237806861031,0.0349603009784845,0.4852861817969451,0.1940538105436674,O=[N+]([O-])c1cccc2nc3ccccc3c(NCCN(CCO)CCO)c12,1,3.3231688630000003,O=[N+]([O-])c1cccc2nc3ccccc3c(NCCN(CCO)CCO)c12
4441,0.9959691162617949,0.757797003963772,0.0103010748431283,0.3251966796715412,0.340579720832075,0.032587057488373,0.0107079697755495,6.257541731269304e-05,0.3542456765605429,0.4266413871221621,9.134120781371808e-05,1.0,0.6969282502029283,0.357419650093265,0.2748495345435579,0.9509277170083577,0.0173222687945172,0.6418370164450523,0.0093460965140712,0.0,0.9955388208438624,0.0195360195360195,0.0231821726798597,0.0554854058182344,0.0575264994862477,0.0045344860777466,0.0608471775266055,0.4132054719495182,0.1092019609927997,Nc1ccc(F)c(F)c1F,2,2.323132545,Nc1ccc(F)c(F)c1F
247,0.4394277691778752,0.7399168867607434,0.008008867950672,0.323184599580565,0.340247671519961,0.0126340903972739,0.01118828596643,0.0052246875684245,0.3526571585460321,0.3298345540828127,0.029998971518738,1.0,0.4704288945375373,0.3570263420749549,0.168285433908896,0.9489278814948248,0.0,0.6028364080101856,0.0072663924857671,0.0,0.71220626998175,0.0161929921688284,0.0058372568296979,0.0943418529746222,0.0239506741958061,0.0052359735152472,0.0347353877582447,0.4883122341729997,0.0,CCc1ccc(C)cc1O,2,2.409882106,CCc1ccc(C)cc1O
739,0.5746770882016408,0.9375032343480996,0.0233813020843642,0.2449658813073507,0.4942116324707,0.0590267804788949,0.0110056297962017,0.0674448062487957,0.3491276435607604,0.4116021067777253,0.0726240029423552,1.0,0.5635303554167406,0.3572155336955434,0.1769868049304823,0.9498888786303782,0.0058740282821991,0.4135840613830021,0.0212136994666043,0.0561790697707233,0.8565670029039025,0.1921259336260765,0.0326397171146079,0.2049823225075828,0.1401111639669332,0.1675118416320613,0.0348432802717412,0.4879313108925898,0.0612406450409099,C[N+]1(C)C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12,2,1.971484594,C[N+]1(C)C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12
4840,0.5743704287869791,0.7520983870501704,0.0244977137314673,0.2960179205343561,0.5253753262474679,0.0354438884111308,0.0660275829939254,0.0622419970313013,0.3488888713860609,0.3703467934190668,0.0097486974477096,1.0,0.634248538025082,0.3572428581845926,0.2126184617826813,0.9499399298580355,0.0,0.4947817109759703,0.0222266123094053,0.1814263900979418,0.8558483238573095,0.0248015434555316,0.0454582447607682,0.2475753365930889,0.0719724240095368,0.0221518327814767,0.2040017893446845,0.487970877325681,0.141874976235277,CN(CC(=O)N1CCOCC1)Cc1c(Cl)cccc1NC(=O)c1ccccc1,2,1.980862232,CN(CC(=O)N1CCOCC1)Cc1c(Cl)cccc1NC(=O)c1ccccc1
11312,0.4394263125886881,0.9349764258214744,0.008008867950672,0.2661347104373419,0.3560832140225183,0.0126340903972739,0.010962289928654,0.0108867060429725,0.3534119616259068,0.2875329397456325,0.038263808228407,1.0,0.460981492267459,0.3572400085977027,0.1594635129772204,0.9500132781253542,0.0055595223406923,0.6023520159008584,0.0072663924857671,0.0280895348853616,0.7121585105125717,0.0063445084526332,0.0055871948855687,0.0511884289605477,,0.0069812980203296,0.0347353727245209,0.4883122694430801,0.0,CC(C)(O)Cc1ccccc1,2,2.069520679,CC(C)(O)Cc1ccccc1
213,0.4422709179078603,0.7084105216602393,0.0104119242265286,0.2880102954682072,0.2930087862351803,0.0235816948864559,0.0060831476222056,0.0122672651412479,0.3473216709550782,0.3915087434122089,0.0492224791221697,1.0,0.5048191033865701,0.3617475361653993,0.1143505040082547,0.9719643955038968,0.0,0.4111294658211295,0.0094466694204486,0.0302896683678868,0.8565457455734082,0.0,0.011917200042888,0.0149057371868254,0.0072535438822354,0.0,0.0348392798921765,0.4879544192028321,0.0,CCC(C)OC(C)=O,2,1.559906625,CCC(C)OC(C)=O
3888,0.9958087191494294,0.9377536798287543,0.0121578020150834,0.023837325947216,0.4853986906257086,0.0217247049922487,0.6409837533051927,0.0231495071842878,0.3544952102289391,0.3539789734298086,0.0188534893687074,1.0,0.6676373917946027,0.3574602540890569,0.2660275000375403,0.4901173348786486,0.0080140093253016,0.4977912097652874,0.0110306926958926,0.0269836353914187,0.9953466633375412,0.0264642669281743,0.0400738630296562,0.1861543432275273,0.0222338363809502,0.0166805401616718,0.1399200942422098,0.4132078749576571,0.1757400325352621,C[Si](Cn1cncn1)(c1ccc(F)cc1)c1ccc(F)cc1,2,2.309369998,C[Si](Cn1cncn1)(c1ccc(F)cc1)c1ccc(F)cc1
9676,0.4413976542844258,0.7281462362562263,0.0067578534808685,0.3299391103752793,0.269368765127937,0.0118621935246749,0.009286029631945,0.0059087712177403,0.3470684344446922,0.3104861425504783,0.029998971518738,1.0,0.4758212299714663,0.3587219833208808,0.1341610678718667,0.9571438590050264,0.0,0.5255517757466748,0.0061313553995079,0.0280895348853616,0.8556413492630748,0.0,0.0056391571086154,0.0182557251738753,0.0145070877644708,0.0,0.0348050267463419,0.4880212319973206,0.0,C=C(C)C(=O)CC,1,2.369654156,C=C(C)C(=O)CC
7908,0.4399789850992437,0.5285023219060093,0.011662938696332,0.3223858437793355,0.3315946112636264,0.0243535917590549,0.0096798295992467,0.0252610819904528,0.3523549303329913,0.2885472324993652,0.0103079165089854,1.0,0.499055807033069,0.3583842038907135,0.1308306214778949,0.9556049228084456,0.0,0.5009873460308679,0.0105817065067078,0.0,0.853239357411955,0.0,0.0121778110457427,,,0.0,0.0347571167414561,0.4882129222301928,0.0,C/C=C/C=C/COCCO,2,1.661,CC=CC=CCOCCO
7804,0.5763666756445585,0.9363984269787428,0.0209109443971575,0.2706671880580179,0.4110082302706365,0.0255173866864474,0.012430065540518,0.0219244971505244,0.3524188119440973,0.341884966460392,0.0287893285198262,1.0,0.5772964697071787,0.3558532548404839,0.2103291290125065,0.9432254262508578,0.0055595223406923,0.5226769245075968,0.0189723604101937,0.024338748829441,0.7288640145949149,0.0063445084526332,0.017438259555959,0.0678362621375203,0.0036267719411177,0.0069812980203296,0.0347650068465744,0.4876968340469614,0.0765356040835203,C/C(=N\O)C(C)(O)C#Cc1ccccc1,2,1.813,CC(=NO)C(C)(O)C#Cc1ccccc1
449,0.5755037993633578,0.7376092394917493,0.0133098438211366,0.2892795077718521,0.4638266677234043,0.011719501361781,0.0660274083859279,0.0258725069857828,0.3524254259828602,0.3385773202585744,0.0586969588307505,1.0,0.563195321574972,0.3572439014196101,0.1590467188753956,0.949905621443711,0.0,0.5067927515789387,0.0120759325443149,0.1081397432673269,0.853360061916347,0.0115556796277628,0.0257723566956358,0.1590316419575795,0.0391923478606474,0.0060459814369954,0.2040017861001311,0.4882402688045471,0.1254813878729179,CCC/N=C(\NCCC)C(OCC)c1ccc(Cl)cc1,0,3.800427491,CCCN=C(NCCC)C(OCC)c1ccc(Cl)cc1
12094,0.5740556881448506,0.9349769604514262,0.0184524634296007,0.2704767086205415,0.3728572635585441,0.0354438884111308,0.0067812624175799,0.0359155930579701,0.3488758321595399,0.4608382966564497,0.0390059038209979,1.0,0.611580554758943,0.3610914637507599,0.1562131835859988,0.9687243356854616,0.0116075846498494,0.4293497022447591,0.0167417970223235,0.0,0.8566801710692424,0.0234134944373521,0.0250763205180769,0.0365114503477506,0.0048356959214902,0.0149018418688497,0.0348439891593753,0.4879127109377633,0.1110260212056904,CC(C)(C)OC(=O)N1CC(=O)C1,2,1.835553604,CC(C)(C)OC(=O)N1CC(=O)C1
2098,0.4422976563716261,0.7157783034009804,0.0140659949721886,0.2877712205076685,0.4361160812498597,0.0353011962482369,0.0107524919372767,0.019454453114988,0.3491391574032554,0.4282926978306808,0.0375217126358162,1.0,0.5243848211777805,0.3574882538029431,0.1987244297887999,0.9512252814832228,0.0,0.3710652693150458,0.0127619834413893,0.0280895348853616,0.8565676706109498,0.0207855129896807,0.0188863928817146,0.1483397492227008,0.0299713482818298,0.0157079205457417,0.0348414354719201,0.4879387254562348,0.0,COC1=CC(=O)OC(C=CC2=CCCC=C2)C1,3,1.36596652,COC1=CC(=O)OC(C=CC2=CCCC=C2)C1
2662,0.5754116827399136,0.9423353909716616,0.0369841049902016,0.0312139726713854,0.5263019153692833,0.0566222954293409,0.1359441669970842,0.0260199446958296,0.3467538893029593,0.4570058840934625,0.0368463398433003,1.0,0.7557444312751901,0.35852196539949,0.260777390890236,0.844889395579497,0.0333036791547132,0.0,0.0467089312332752,0.1318270638111541,0.995194412553378,0.0522359836060675,0.0646494540726932,0.1444379337296061,0.1324776747533738,0.069427260187996,0.2040017982322476,0.4879308971068661,0.142493937845449,CC(C)=CC(NC(=O)C1=C([O-])c2sc(Cl)cc2S(=O)(=O)N1C)[n+]1ccccc1,0,4.643,CC(C)=CC(NC(=O)C1=C([O-])c2sc(Cl)cc2S(=O)(=O)N1C)[n+]1ccccc1
463,0.441574120227413,0.7501583339826005,0.0135157069617371,0.3303450192424306,0.3766443950661396,0.0237243870493498,0.0113745893300396,0.011754967018168,0.3488787666462601,0.3724366368664699,9.134120781371808e-05,1.0,0.5267123638910837,0.3568959075580422,0.3008000634971029,0.9482505072357224,0.0,0.5300617434404876,0.0122627107990158,0.048677497658882,0.8558192798470284,0.0251343803171769,0.0118008520628864,0.1433686130812277,0.0575264994862477,0.0105804675147421,0.034814730851043,0.4879715005302825,0.0,O=C1C=CC(=O)c2ccccc21,1,3.008753974,O=C1C=CC(=O)c2ccccc21
13197,0.5740629893240354,0.937864316772034,0.0221065341752607,0.0157050777266079,0.4749106015690257,0.0461088476255224,0.1437063235612701,0.0427095312014215,0.3489242325067526,0.3995955466956128,0.0080209570596499,0.8794664123149082,0.8234737581328994,0.3570662153158417,0.2758965580835079,0.8234999046080206,0.0109853521286001,0.5263433991825114,0.0441946085738402,0.0622072743309023,0.855895707060364,0.0542307198716745,0.0571933133833961,0.1211953901937062,0.0823457121221682,0.0215504554975786,0.2040017921819003,0.4879716171930631,0.0663045738091885,COP(=S)(OC)SC(CCl)N1C(=O)c2ccccc2C1=O,1,3.66,COP(=S)(OC)SC(CCl)N1C(=O)c2ccccc2C1=O
8744,0.4399166641197709,0.7427390323375147,0.00365407074566,0.3302507625173716,0.3903934954471014,0.011719501361781,0.012373903845149,0.0067413735579888,0.3527098999753322,0.3482840643626609,0.0103079165089854,1.0,0.4685124981493507,0.3559656019166946,0.2163251686641796,0.9437693059422332,0.0,0.3794236780877774,0.0033153140209407,0.0,0.85359880006978,0.0230495558237507,0.0065464491349705,0.1462796377788754,0.0239506741958061,0.0112819549522427,0.0347526236580641,0.4882403857082982,0.0,CCOc1ccc2ccccc2c1,2,1.736551611,CCOc1ccc2ccccc2c1
549,0.6027239284533643,0.941403473600285,0.0673845483877352,0.0320215561543321,0.6120448475845492,0.0641810172885227,0.1359584477739537,0.0262860389827854,0.3449565907927424,0.459440774626021,0.0145387629168595,1.0,0.6921804340303712,0.3559416998463851,0.2916898837676193,0.8461013497801878,0.0200862138970232,0.5284997542877614,0.0671575582335086,0.1440155569697115,0.8553475358308881,0.0605393544351145,0.0824906873648253,0.5403442370180599,0.2020195886666154,0.0333782065650611,0.174561095653682,0.4878236837962098,0.1443647184447029,O=S(=O)(O)c1cccc(N=Nc2ccc(N=Nc3ccc(Nc4ccccc4)c4c(S(=O)(=O)O)cccc34)c3ccccc23)c1,3,2.008666237,O=S(=O)(O)c1cccc(N=Nc2ccc(N=Nc3ccc(Nc4ccccc4)c4c(S(=O)(=O)O)cccc34)c3ccccc23)c1
8730,0.5746748367933237,0.9352020987251194,0.0,0.259337688830044,0.4776486985472165,0.011091493833384,0.0109236343889272,0.0254591729411071,0.3526080513804278,0.368779696206337,0.1147100698346902,1.0,0.4075660742955316,0.357273487198934,0.1145291789030875,0.950184476286176,0.0,0.5227729016434345,0.0,0.024338748829441,0.5754772518025013,0.0063445084526332,0.007365001452101,0.0524113412101308,,0.0069812980203296,0.0175632005014267,0.5354331527169445,0.0630147620896203,CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1,1,2.881587204,CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1
2017,0.5742947336501969,0.7436511465057599,0.0197351491518042,0.1176938845064922,0.4573585120909456,0.0354438884111308,0.1356454357420137,0.0544423719804416,0.3488857088425878,0.4239938297053491,0.0466609714865643,1.0,0.6477877892509233,0.3598943846858516,0.1753068212576902,0.8493259706157065,0.0,0.4137890573904478,0.0269930496937914,0.0308318529378149,0.8565805611390194,0.0411099778889712,0.0394170116706952,0.0972911196527663,0.0387730376799495,0.0590689645800446,0.1745016985752027,0.4879127736209877,0.1433100711632398,CCOC(=O)C=C1SC(N2CCCCC2)C(=O)N1C,3,1.45385715,CCOC(=O)C=C1SC(N2CCCCC2)C(=O)N1C
11932,0.5957119387868948,0.7285197564548276,0.034561254181595,0.2885107051697484,0.3997703345396962,0.0126340903972739,0.008655968111508,0.035443840724933,0.3524378108103932,0.3488780264709256,0.0193148488112453,1.0,0.627099607508501,0.3592325034163015,0.1507069731861587,0.960030019857514,0.0060587090966886,0.4904207233165951,0.0313571954526678,0.0594635723931046,0.7346816223657745,0.0094099417609976,0.0380850747606032,0.0552791105618629,0.011514283189158,0.0036275888621972,0.0347353608455482,0.4883120364415411,0.436518360975344,CC(O)CN(C)c1ccc(NN)nn1,2,2.205094286,CC(O)CN(C)c1ccc(NN)nn1
11477,0.4413986830614513,0.9361355368172438,0.0067578534808685,0.2661661272369747,0.2713724998723041,0.0118621935246749,0.0079531691193133,0.0059087712177403,0.3472372716914616,0.2949237228556207,0.0409576424125007,1.0,0.4549299252087643,0.360014091970145,0.1050752565993125,0.9633860294155192,0.0,0.5190803554480135,0.0061313553995079,0.0236892679203112,0.8556410630698768,0.0,0.005527780421912,,,0.0,0.0348050407508665,0.4880212149377573,0.0,CC(=O)C(C)(C)C,2,2.215368817,CC(=O)C(C)(C)C
6571,0.442757696796938,0.9400759494480776,0.0135157069617371,0.0316142328579134,0.2707471917108931,0.0208265225705754,0.1359641590991491,0.0085720004606992,0.3416290611594718,0.3938912912639667,9.134120781371808e-05,1.0,0.6773267710175536,0.3604316229598016,0.2118210847014721,0.8450221399353658,0.0097643157379881,0.5258605251361008,0.0152727142113108,0.0473178283975037,0.8550172064526481,0.0,0.0181319582159129,,,0.0,0.1745494723757573,0.4879911679516924,0.0,C=CS(=O)(=O)C=C,0,3.567309477,C=CS(=O)(=O)C=C
9165,0.5746187171590844,0.9367457025665444,0.0356103644173479,0.1159543559754191,0.5232927407383,0.0482206709712987,0.1356454839933483,0.0612791942458884,0.3471981427329599,0.4278342085330958,0.0909937255202116,1.0,0.6600085503846569,0.357245169522415,0.2089088697515675,0.8493475347886471,0.0342488782989709,0.5152873327798637,0.0413965266428404,0.0207670701090875,0.8560113401123544,0.1935390713927648,0.0516672182519964,0.1038713239578815,0.1392017962204495,0.1685450867047574,0.1745017021910109,0.4879009085681917,0.1506641361904545,CC1(C)SC2C(N3C(=O)C(c4ccccc4)NC3(C)C)C(=O)N2C1C(=O)O,3,1.590481816,CC1(C)SC2C(N3C(=O)C(c4ccccc4)NC3(C)C)C(=O)N2C1C(=O)O
12050,0.5737812299039382,0.7547937721672008,0.0622854767513212,0.2624240267287657,0.5827682910957993,0.1071035621059916,0.0109750352863926,0.0603977123201324,0.3417290738862042,0.4380710363476145,0.1439571535192424,1.0,0.5918555136965806,0.3572284080331218,0.1710840573041261,0.949930867344862,0.0593926031290239,0.4155748970531231,0.0565111977155582,0.0280895348853616,0.8573702312909586,0.01366484520812,0.0685134482058693,0.2838494152507966,0.2812105457298195,0.0052359735152472,0.0348956746116942,0.4878631466481048,0.0639984284130624,CCCCCCC1C(=O)OC(C)C(NC(=O)c2cccc(NC=O)c2O)C(=O)OC(C)C1OC(=O)CC(C)C,2,2.572260131,CCCCCCC1C(=O)OC(C)C(NC(=O)c2cccc(NC=O)c2O)C(=O)OC(C)C1OC(=O)CC(C)C
9894,0.5769655952164128,0.7043648703341303,0.0174271066331479,0.2988162502112686,0.2393144360165433,0.0126340903972739,0.0084043629428468,0.0113950958760366,0.3253493974359175,0.3571198710441742,0.0090982735100735,1.0,0.6533954572962782,0.3595031503798752,0.1988123696685885,0.9611269409082422,0.0060587090966886,0.5150266237219734,0.0158114976383326,0.0,0.7230552712373413,0.0,0.0112067748792728,0.0258174941318504,,0.0,0.0347353279340927,0.4883122594216527,0.1753080129333099,C=CC(O)C#N,1,3.106635402,C=CC(O)C#N
638,0.4413982460501204,0.7111127945394913,0.0067578534808685,0.3144691079717122,0.4063198670395502,0.0118621935246749,0.0102707956980563,0.0059087712177403,0.3489996845871848,0.3147783802247184,0.0693810815382433,1.0,0.4353841900332044,0.3579749713176668,0.1384816469775591,0.95358618228087,0.0,0.5267801484404866,0.0061313553995079,0.0280895348853616,0.8556387715980791,0.0,0.0057306925807362,0.0966041875691825,0.0086357123918685,0.0,0.0348050467195719,0.4880211685062924,0.0,CCC(=O)C=CC=C(C)CCC=C(C)C,3,1.43949901,CCC(=O)C=CC=C(C)CCC=C(C)C
9812,0.573954614570541,0.7289192401465332,0.034561254181595,0.2777753288505254,0.5139747086277047,0.0355865805740247,0.0073644672623255,0.0373166134684059,0.3488772043568642,0.366111222169577,0.1446177001456145,1.0,0.5303089079643726,0.3607349730119809,0.1173874939887855,0.96703478472957,0.0059970441622643,0.5490049897200127,0.0313571954526678,0.1112423751987775,0.8559938994626657,0.0,0.0374780044550877,0.1816251086728298,0.0525069435678492,0.0,0.0348246730463732,0.4879708655197735,0.138456382242132,CCCCNC(=O)CCC(NC(=O)C(CC)CCCC)C(=O)NCCCC,2,2.144361968,CCCCNC(=O)CCC(NC(=O)C(CC)CCCC)C(=O)NCCCC
8552,0.5737667226595324,0.9366404133378468,0.0095251291593261,0.2601452429118777,0.4124364614954239,0.0,0.0075704040858494,0.0239846116234699,0.3525629502554944,0.2469730940448715,0.1143337273047294,1.0,0.4405927835654939,0.3604521721401305,0.0948144186415679,0.96596033779617,0.0,0.628022502764632,0.0086420861694294,0.074894490953243,0.5894724520618642,0.0211172340269259,0.0131845745947879,0.0341831316257422,,0.0078539602728708,0.0174704510383117,0.5356427518026483,0.1654500899371017,CCCCNC1CC(C)(C)NC(C)(C)C1,2,2.3699874640000003,CCCCNC1CC(C)(C)NC(C)(C)C1
11890,0.5877911484405083,0.7306441745703856,0.0265880163898731,0.3304693389162848,0.435413017497528,0.0230528101395801,0.0109117525163242,0.011246848780105,0.3491606136650141,0.4128815344960809,0.0199652727488814,1.0,0.6407236650330715,0.357273606823315,0.2184845424240015,0.9501846849870182,0.0,0.4436247569565116,0.024123129972522,0.0551706017672559,0.8572744798204,0.0225375006214616,0.032459467667038,0.0916965986126903,0.028336852384863,0.0155848804347312,0.0348578769998159,0.486900338393199,0.2212948989557748,Cc1cc(C(=O)NNCc2ccccc2)no1,1,2.9169331,Cc1cc(C(=O)NNCc2ccccc2)no1
5569,0.4423146534235305,0.7458527955414612,0.0215245749124091,0.2756072109981285,0.46558473318293,0.0363584774466237,0.0660274438933751,0.0171051647851753,0.3472642517284522,0.3965095399729708,0.0751450832838698,1.0,0.5661907790497063,0.3570151264293156,0.2032273572790674,0.9487589284717578,0.0059250464290919,0.5278373072953902,0.0195291032847829,0.0744010843886242,0.8558245258929109,0.0180689553384347,0.0230522221260791,0.2360028913024543,0.0735660260746268,0.0274503277877142,0.2040017861936417,0.487912652211291,0.0,O=C(O)CCC(=O)c1ccc(C2CCCCC2)c(Cl)c1,1,2.992373813,O=C(O)CCC(=O)c1ccc(C2CCCCC2)c(Cl)c1
2929,0.5776649170759922,0.7330109530635728,0.0178744630732991,0.2992837358179702,0.4350590084095549,0.0,0.0660246020565935,0.0416412487721674,0.3524254796870821,0.377981714676423,0.0409576424125007,1.0,0.5966129361279208,0.363618680086661,0.1549240823488779,0.9815409061291904,0.0,0.4989893619689584,0.0162173811533557,0.1145268778211588,0.7237589905674789,0.0128886858791925,0.0403668260909837,0.0487920064683835,0.0217606316467063,0.0024334605870882,0.2040017851218264,0.5350113433631307,0.3817660447840034,CCN(CC)c1nc(Cl)nc(N(CC)CC)n1,2,2.481811761,CCN(CC)c1nc(Cl)nc(N(CC)CC)n1
12778,0.4439831468371054,0.9415141994562408,0.0343395554147944,0.0297645554913829,0.3405464089895084,0.0623518392175369,0.1360385286498359,0.0290885440355853,0.3463286378249527,0.4906618606829773,9.134120781371808e-05,1.0,0.717940151628265,0.3672852369258167,0.2724315988797297,0.8448129049770118,0.0318759747434927,0.5497662532989797,0.0371760564645031,0.0,0.855957313837271,0.0219780219780219,0.0504055809174242,,,0.0272069164664797,0.1745641624701215,0.4878351938254064,0.0,O=S1(=O)CS(=O)(=O)OCO1,1,2.797456825,O=S1(=O)CS(=O)(=O)OCO1
8475,0.5956315047242866,0.9363999601316866,0.010206061085928,0.2602238048965905,0.3877163973310492,0.0,0.0661053160372981,0.016314945266592,0.3525147231981851,0.3488450671443204,0.0285147803335563,1.0,0.6876710365231548,0.3583708503419147,0.268474364848581,0.9554774786413286,0.0,0.5639921563335153,0.0092598911657477,0.0737516034794944,0.7345837767840915,0.0149541498338411,0.0305066557359193,0.0406282829902864,0.0239506741958061,0.0031415841091483,0.2040193602695869,0.5276569058376894,0.1906902390045489,CC(C)(CCl)c1cc(Cl)nnc1Cl,2,2.379365354,CC(C)(CCl)c1cc(Cl)nnc1Cl
12801,0.588489366867113,0.7305306394884279,0.0412597240642134,0.3147895140822052,0.4641763922572202,0.0349714871712776,0.0089338763913645,0.0609133495372078,0.3472834860481467,0.5108831108199761,9.134120781371808e-05,1.0,0.7043031892349702,0.3591258992017935,0.1985169287811956,0.959298900182907,0.0048868076169572,0.4417370280097698,0.0374346725094735,0.1145268778211588,0.9952015967368492,0.0329289412558333,0.0583036508625218,0.0763943100938021,0.011975337097903,0.0188603134383639,0.0349620209556141,0.4852844609715416,0.322953968555665,CN1CCN(C(=O)NN=Cc2ccc([N+](=O)[O-])o2)CC1,2,2.574065238,CN1CCN(C(=O)NN=Cc2ccc([N+](=O)[O-])o2)CC1
6498,0.9965239427137312,0.9416516168786074,0.0468576179259288,0.03150514260141,0.5061494227680312,0.0742401026295239,0.1359586091529595,0.0233143158319798,0.3454172309955615,0.473139487273512,0.0808650588698922,1.0,0.8215530764324795,0.3572463743700938,0.213200872346827,0.8462984983684593,0.0473890882909582,0.545696549783491,0.0485336111061223,0.0,0.9966187445935604,0.028211354802651,0.0736821502054394,0.1147288133976194,0.0628104440521866,0.0141535836420585,0.1745598444406034,0.4131880646529786,0.1451921977514814,CCCCCC1Nc2cc(C(F)(F)F)c(S(N)(=O)=O)cc2S(=O)(=O)N1,3,1.603568562,CCCCCC1Nc2cc(C(F)(F)F)c(S(N)(=O)=O)cc2S(=O)(=O)N1
330,0.5732449932578996,0.935418787869888,0.0176092163344484,0.0260121787361166,0.3828812550731334,0.0219008117552745,0.6409743050050791,0.028690268142165,0.3524254254442157,0.391340878933656,0.0580527228568976,1.0,0.5579612588211218,0.3620487918703753,0.1164779997971619,0.4905685184480471,0.0084974401027339,0.4702279748462354,0.0159767245559526,0.0578070073658518,0.8535452947089855,0.0,0.0259837863618164,,,0.0,0.1399236569324641,0.4882797866118586,0.0821147372221175,CCO[Si](C)(CCCCN)OCC,3,1.499632105,CCO[Si](C)(CCCCN)OCC
10320,0.574117174428926,0.9391114012607876,0.0164571745283952,0.2662903759360355,0.4959360970799268,0.0235816948864559,0.0660274800716855,0.0303897014747109,0.3491314816180726,0.3649950460662013,0.0277625620522294,1.0,0.6267228852851445,0.3570177316870765,0.2430537195412335,0.9488897633750188,0.0056825382207575,0.5204058677297481,0.0149314847075303,0.1241629511873624,0.8556581927632398,0.0565990083415823,0.0329879515776427,0.2370176331995898,0.0732284342918218,0.0341760637257665,0.204001787333772,0.488009921143,0.1171120767169039,C[C@@H]1CN2CC(=O)Nc3ccc(Cl)cc3[C@]2(c2ccccc2)O1,2,1.914870497,CC1CN2CC(=O)Nc3ccc(Cl)cc3C2(c2ccccc2)O1
4343,0.4397646801804076,0.9378675431745952,0.00365407074566,0.0145678373397913,0.4233988265072351,0.0111922302880862,0.2091795777621378,0.0119152613855125,0.3514586433991696,0.3364766545198545,0.03675513496694,0.9088279603505128,0.773405343800808,0.3574724026119759,0.2720331389190711,0.8231187207058518,0.0054260711863822,0.523830158057808,0.0274528115515166,0.040983612408588,0.8532647853984894,0.0125062767852494,0.0379727737323438,0.0783895672468206,0.009937452469845,0.0060459814369954,0.5908965429137348,0.488276427800945,0.0,CC(C)OP(=S)(CCl)Sc1ccc(Br)cc1,0,4.194186039,CC(C)OP(=S)(CCl)Sc1ccc(Br)cc1
1352,0.574217512829782,0.7256892480594243,0.0162829826401947,0.2665543510936806,0.4357637406573751,0.0118621935246749,0.0106931405250193,0.0122669453637231,0.3491469007424561,0.391947245943508,0.057121095990614,1.0,0.5372170670657707,0.3574515822497893,0.1641472939722799,0.9510932398501653,0.0,0.581176660732359,0.0147734415689373,0.0513125193721335,0.8556465122958598,0.0188507852378826,0.0193125799481825,0.1333037923798604,0.0349164124699611,0.0251192423313161,0.0348052231267373,0.4880204721401772,0.1486204486886821,CC1CCCCC1NC(=O)Nc1ccccc1,3,1.5924594909999998,CC1CCCCC1NC(=O)Nc1ccccc1
1179,0.4422714107046628,0.7623356409189799,0.0227755893822126,0.2184461258427904,0.4347995558997539,0.0371303743192227,0.4201125939278325,0.0164210811358595,0.3472867714371264,0.3982289679360331,0.0292568759261472,1.0,0.6817870499137922,0.3572267035328658,0.3201742201762043,0.8652743167737896,0.0117990747112911,0.5806535466356043,0.0206641403710421,0.015618680184498,0.85565598474045,0.0187708746906008,0.034669702604796,0.1149828713769867,0.1284971402685741,0.0039269801364354,0.9999738153766844,0.4879408945696217,0.0,CCC(Cc1c(I)cc(I)c(O)c1I)C(=O)O,2,2.213265721,CCC(Cc1c(I)cc(I)c(O)c1I)C(=O)O
12975,0.4422615363999542,0.5234109221662536,0.0104119242265286,0.320260236501971,0.312211514660581,0.0235816948864559,0.0088252509036463,0.013284044807376,0.3417795098450671,0.4761787609482987,0.0292568759261472,1.0,0.511553798562162,0.3591706023191385,0.1359822208111756,0.9594538319510348,0.0,0.4117376980399583,0.0094466694204486,0.0,0.8552738538748847,0.0,0.0120534759485851,,,0.0,0.0348391459814832,0.487954461058633,0.0,CC/C=C\CCOC=O,3,1.408819768,CCC=CCCOC=O
11442,0.4394212047767238,0.4913623220961189,0.008008867950672,0.2707711831721014,0.1572283478293697,0.0126340903972739,0.1355727726958274,0.0177189593589549,0.352017521867157,0.2468629624177531,9.134120781371808e-05,1.0,0.6121723106584305,0.3640621883857338,0.1325860782601794,0.8507856196069005,0.0,0.7003493371874193,0.0212029237980639,0.0251673370741379,0.7110135467783837,0.0,0.0110001057902603,,,0.0,0.1744982599431585,0.488312334777248,0.0,OCCS,1,2.430453177,OCCS
9880,0.5747177863739388,0.7362023989543466,0.0235238227201646,0.1140953975333141,0.4366635475953097,0.0362157852837298,0.1358731689947241,0.0162971983125401,0.347329408771288,0.4044418144176577,0.0190403006249754,1.0,0.6788516993456919,0.357197176362949,0.2576812998197132,0.8451114941669703,0.0117990747112911,0.4400835383920626,0.031486503475153,0.0506461530404891,0.8556742640724254,0.0145902112202397,0.0313948390482954,0.1293398626895381,0.0491289163391381,0.0141575167272897,0.1745125503594564,0.4879384051362254,0.0738381769730403,CC(C(=O)O)c1ccc(Oc2nccs2)cc1,1,3.2663728310000004,CC(C(=O)O)c1ccc(Oc2nccs2)cc1
1664,0.4395947270241176,0.7640244824404786,0.016017735901344,0.2901301712672959,0.4742753857957257,0.0252681807945478,0.0662426324330518,0.0103867997195363,0.3542831813649938,0.3855019175140179,0.0095658209163945,1.0,0.6820414155720665,0.3570198630786376,0.4097552274871901,0.9485222799442304,0.0,0.6228014695935906,0.0145327849715342,0.1207126338918868,0.712422731954098,0.0375417493812017,0.0468019147548482,0.1453540803761666,0.225011492989153,0.0078539602728708,0.2040457591418451,0.4882607461057737,0.0,Oc1c(Cl)c(Cl)cc(Cl)c1Cc1c(Cl)cc(Cl)c(Cl)c1O,1,3.609495161,Oc1c(Cl)c(Cl)cc(Cl)c1Cc1c(Cl)cc(Cl)c(Cl)c1O
7078,0.5735995087312447,0.9351966332257936,0.0084166353253231,0.2653614211650736,0.4028619740141198,0.011719501361781,0.010943864670657,0.0189565865775994,0.3544839580314864,0.3068571681610021,0.0377045891671313,1.0,0.5163128600218585,0.357248098166134,0.1622586726033041,0.9500486417062112,0.0,0.5031874624610082,0.0076363571056554,0.0528631719455289,0.8533593224561912,0.0215322900275122,0.0133515958049652,0.0888535181043874,0.0145070877644708,0.0133940297298709,0.0347525804846266,0.4882403638391356,0.0890506592159504,CC1(C)COC(c2ccccc2)CN1,1,2.628443426,CC1(C)COC(c2ccccc2)CN1
8822,0.4422689068882477,0.7078491098629948,0.0104119242265286,0.3424796354959457,0.2677615743295912,0.0235816948864559,0.0082324769601165,0.0127756549743119,0.3417161200567825,0.4120532551669773,0.0103079165089854,1.0,0.5453926297511543,0.3596653690470603,0.1524673386776728,0.9617404906445168,0.0,0.4135829393431079,0.0094466694204486,0.0265811120099755,0.8565189969867745,0.0,0.0119591957010758,0.0182557251738753,,0.0,0.0348392464694286,0.4879544396647542,0.0,C=CC(=O)OCC,2,2.15047457,C=CC(=O)OCC
12038,0.9965248810574324,0.9361573199857224,0.0208238484530572,0.2641460551985869,0.5919562413024002,0.079750447261285,0.0120184518901517,0.0119430526340635,0.3489166664213132,0.4651248539420723,0.0553677613907235,1.0,0.576356397549725,0.3569045883759226,0.2622302166838637,0.9483661593643412,0.0234517814358883,0.3849618774353465,0.0188933388408972,0.0258894014028364,0.9966211114380032,0.0655371390488433,0.0424425983714237,0.6082418191178735,0.2592888833221853,0.0364592637582459,0.0608764194637592,0.4131878897161076,0.0,O=C1Oc2ccccc2C(=O)C1C1CC(c2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)Cc2ccccc21,0,6.202963252000001,O=C1Oc2ccccc2C(=O)C1C1CC(c2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)Cc2ccccc21
10127,0.44225431309539,0.736754329941622,0.0147667214315406,0.2813697007124551,0.4656002268801118,0.0244962839219488,0.0118327816558719,0.0112589689847476,0.3473516476711111,0.404708633303635,0.0285147803335563,1.0,0.4850929061857836,0.3566190985759994,0.2173022086130476,0.9469763396814262,0.0117990747112911,0.5806879425303979,0.013397747885275,0.0,0.8556561286008696,0.0136396140627531,0.0113756085118136,0.2402777123005133,0.0556857392195269,0.0130272794573251,0.0348385903922874,0.487952903453234,0.0,CC=CCC(C(=O)O)c1ccc(-c2ccccc2)cc1,2,2.425436395,CC=CCC(C(=O)O)c1ccc(-c2ccccc2)cc1
8494,0.5742302066674176,0.7690064652317138,0.0168966131554464,0.3114733052020816,0.5005856449484625,0.0226480012839626,0.0120136897532872,0.0264517811884507,0.349036124100554,0.4267303427364612,0.0199652727488814,1.0,0.5516285810748409,0.356435985542731,0.2131443368521309,0.9458017009152878,0.0,0.3733511844426004,0.0153301844435265,0.0773092171141717,0.8559390720221866,0.033760601988553,0.0259145544841557,0.2338622197041305,0.1806189509641986,0.0142925783821346,0.0348195461631229,0.4879681601625565,0.0523610986999531,COc1ccc2c(=O)c(C)c(-c3ccccc3)oc2c1CN(C)C,0,4.363601237,COc1ccc2c(=O)c(C)c(-c3ccccc3)oc2c1CN(C)C
8713,0.5732484726971305,0.7690612459872436,0.0354797205011975,0.3140515977448046,0.5091348754133889,0.0480779788084048,0.0119377448897325,0.0169170791692798,0.3489041579127785,0.4155847022186986,9.134120781371808e-05,1.0,0.5832624125511853,0.3565851135104297,0.2899818020227165,0.946709144969308,0.011480731229205,0.4148594637365402,0.0321905138197948,0.0752163799708483,0.8558587338960625,0.0450802643209161,0.0307654452324951,0.2980284095302713,0.2697501960158983,0.0203551241520705,0.0348204134251116,0.4879715014582068,0.0450458764940342,Nc1c(Oc2ccccc2)cc(O)c2c1C(=O)c1ccccc1C2=O,2,1.826178366,Nc1c(Oc2ccccc2)cc(O)c2c1C(=O)c1ccccc1C2=O
1067,0.4394277183185602,0.7120931167073852,0.008008867950672,0.3148273759177743,0.3393856085403106,0.0126340903972739,0.0109554229792747,0.0052246875684245,0.3526675791855258,0.3306691719059324,0.0292568759261472,1.0,0.4704288945375373,0.3572333757022751,0.1682854339088961,0.949942776459951,0.0,0.6111516257447425,0.0072663924857671,0.0,0.7121831848791544,0.0125062767852494,0.0058352432495183,0.0904101117817165,0.0048356959214902,0.0060459814369954,0.0347353872172342,0.48831223495719,0.0,CCCc1ccc(O)cc1,1,2.435187971,CCCc1ccc(O)cc1
8037,0.5747731747527538,0.9386544633469456,0.0208238484530572,0.23913412347129,0.5974680085473401,0.0693463774396799,0.0097398487292211,0.0864635832662545,0.3468283180497647,0.4027360356765014,0.199970264523182,1.0,0.4959427179511849,0.3588948422095827,0.130692798186875,0.9581074808642142,0.0,0.418653644723483,0.0188933388408972,0.1404476744268083,0.8568692441644093,0.1155179795242968,0.0400825261503831,0.4508801621746043,0.1654114540435794,0.1171748230347431,0.0348580432081195,0.4878634921615755,0.070997962508078,CC(=O)OC1CC2CCC3C(CCC4(C)C3CC([N+]3(C)CCCCC3)C4OC(C)=O)C2(C)CC1[N+]1(C)CCCCC1,1,3.452708501,CC(=O)OC1CC2CCC3C(CCC4(C)C3CC([N+]3(C)CCCCC3)C4OC(C)=O)C2(C)CC1[N+]1(C)CCCCC1
10646,0.5770049077951402,0.7441617739497032,0.0663512737781824,0.1202053616558714,0.5586140152707978,0.0953236031134223,0.1355421800478939,0.1231514335945397,0.3488821209873766,0.4962935317983922,0.0205244918101572,1.0,0.7265397023844443,0.3614155347194223,0.1801133911726817,0.8521849420939883,0.0238228876076494,0.458635529268632,0.0692875487150014,0.1849911176268895,0.8575057197835102,0.0,0.1085995637021816,,0.0827208341435787,0.0,0.1745026659926465,0.487599695405411,0.2862789205186662,CO/N=C(C)/C(=N/OC(=O)N(C)SN(C)C(=O)O/N=C(C(=O)N(C)C)\C(C)=N\OC)C(=O)N(C)C,0,4.313,CON=C(C)C(=NOC(=O)N(C)SN(C)C(=O)ON=C(C(=O)N(C)C)C(C)=NOC)C(=O)N(C)C
5563,0.4394279954989422,0.7399238866932845,0.008008867950672,0.3045481022061513,0.3863608156499329,0.0126340903972739,0.0111977213547643,0.0052246875684245,0.3526357608271087,0.3300943918923122,0.0584224106444807,1.0,0.4462732763673919,0.3570282913370829,0.146942076816132,0.9489374145219756,0.0,0.6029529500800743,0.0072663924857671,0.0,0.7122064681373484,0.0161929921688284,0.0058721018636157,0.1119592316458602,0.0239506741958061,0.0052359735152472,0.0347353950872534,0.4883122087673228,0.0,CCCCCc1ccc(C)cc1O,2,2.074999186,CCCCCc1ccc(C)cc1O
4931,0.996523878564944,0.9361528021857252,0.0228230962608127,0.2756779510754364,0.5109654125406088,0.0796077550983911,0.0114488005935264,0.0255094621089086,0.3490019148586063,0.4842023789062564,0.0189540337415817,1.0,0.6927426404051095,0.356852927366348,0.2411372217749707,0.9480980117609292,0.0177072622509434,0.3710028981914088,0.0207072430452039,0.0265388823119662,0.9966192600110628,0.0182532148832433,0.0486784675909234,0.2043594276601419,0.0724797404081113,0.010729178520388,0.0608763640383219,0.4131881273895161,0.0492623547668746,CO/C=C(\C(=O)OC)c1ccccc1COc1cccc(C(F)(F)F)n1,3,1.866078118,COC=C(C(=O)OC)c1ccccc1COc1cccc(C(F)(F)F)n1
7275,0.5736094652983457,0.7459421173447662,0.0342960074427443,0.3131739116670248,0.4727573938179029,0.0489925678438977,0.0111832847178143,0.0223925607543759,0.3472822096804024,0.4275142430602109,0.0190403006249754,1.0,0.6009117757497006,0.3572339123842432,0.2350148325263907,0.9499454570591194,0.0059250464290919,0.5517654133284492,0.0311165388552647,0.0280895348853616,0.8558281578046025,0.021916218546247,0.0298427123274938,0.2117954672239195,0.0581825000111834,0.012091962873991,0.0348452542462189,0.4879096824281818,0.0603892047580481,O=C(CCc1ccc(O)cc1)Nc1ccccc1C(=O)O,2,2.015809659,O=C(CCc1ccc(O)cc1)Nc1ccccc1C(=O)O
8147,0.5911806202420038,0.9374939133536644,0.0129337476988855,0.2663016687136005,0.387300025827727,0.0,0.0110093219788098,0.0122503963316724,0.3418064364010358,0.2971773767654398,0.0286976568648714,1.0,0.5752830191860313,0.3571947881598597,0.1722929068444585,0.9498040796037656,0.0,0.5595548842092852,0.0117347030405344,0.0308318529378149,0.8586006369687839,0.0044862449501523,0.0184947917085148,0.0392661070671372,,0.0069812980203296,0.0349000479486406,0.4858769880341484,0.1862172225620075,CN(N=O)C(C)(C)c1ccccc1,2,1.928773696,CN(N=O)C(C)(C)c1ccccc1
10446,0.4413978827883449,0.734970215323625,0.0067578534808685,0.2667303959231236,0.3574748821040365,0.0118621935246749,0.008240714024446,0.0059087712177403,0.349126086800991,0.2962901246078354,0.0591645062370716,1.0,0.4381044047802315,0.3598707741813891,0.1178610781917557,0.962743207575765,0.0,0.520662510653584,0.0061313553995079,0.0539789362881981,0.8556384540241997,0.0154168328399009,0.0058443539862413,0.0881771096099518,0.0456588129002588,0.0128254634190825,0.0348050360565884,0.4880212008208493,0.0,CC(C)[C@@H]1CC[C@@H](C)CC1=O,2,2.489,CC1CCC(C(C)C)C(=O)C1
2705,0.5734097558418998,0.7400922386137563,0.0273600031671252,0.3357220235086646,0.3572010455893621,0.0118621935246749,0.0111588741687792,0.006034055035829,0.347340204126931,0.3686537712963058,0.0103079165089854,1.0,0.6127182829892746,0.3570296322663943,0.1944424727586091,0.9490188945485448,0.0058633814946676,0.5597772158660748,0.0248235484276503,0.0492196822288101,0.8556444448142015,0.0154168328399009,0.0171521204147794,0.0912074114891395,0.0426752498792811,0.0052359735152472,0.0348051537985517,0.4880207025001117,0.1965806041019466,Cc1ccc(C(N)=O)cc1N,2,1.879292278,Cc1ccc(C(N)=O)cc1N
6539,0.5760254980127069,0.7070448257436697,0.0257883172667709,0.3003809970228983,0.3976874307072727,0.0,0.0066469624748944,0.0375042307944652,0.3473632334679229,0.3176636713928953,0.0474637397507181,1.0,0.50648496565561,0.3612946196971939,0.1080393285181363,0.9698919758817188,0.0,0.542790708110357,0.0233975682907993,0.0572634389105794,0.711861029158398,0.0,0.0250757713231327,0.0230289049177538,,0.0,0.0176808950552739,0.5352486953266699,0.3371463093503374,N=C(N)NCCN1CCCCCCC1,2,2.276164075,N=C(N)NCCN1CCCCCCC1
10700,0.5735183291802113,0.937868302555388,0.0120707060709831,0.0208925547010304,0.4344147186790374,0.0223844605761725,0.1429084670697126,0.0133573699008581,0.3514545596153709,0.4212667286853058,0.0294397524574623,0.8826982222267038,0.7926628825929788,0.3574576756922637,0.2395533247646379,0.8270247215030185,0.0065931490940592,0.4406865860787353,0.0260016881880713,0.0795080238120372,0.8537762552690068,0.0161929921688284,0.0443325348388154,0.072781755316891,0.028336852384863,0.0052359735152472,0.2040105842160285,0.4882567051893984,0.0713755323637759,COP(=S)(NC(C)C)Oc1ccc(Cl)cc1Cl,1,3.065806477,COP(=S)(NC(C)C)Oc1ccc(Cl)cc1Cl
4753,0.9965231693354248,0.9364999044888996,0.0113541439854312,0.22885283335746,0.4483112336687083,0.032587057488373,0.209179534646089,0.0101390340728975,0.3524263318187162,0.5009368282018751,0.0478450202736453,1.0,0.7067900370733271,0.3570527419389638,0.2435044051115165,0.9489443475495912,0.0119117249191058,0.5697609484489312,0.0103015391246565,0.0195670613903706,0.9966167234127176,0.0475994263881897,0.0364504800495255,0.0703616016236294,0.071686106072974,0.0141305353580117,0.5908965429896575,0.4131885908410243,0.1428131406923833,CC(C)(C)c1cc(Br)c2nc(C(F)(F)F)[nH]c2c1,1,3.299868527,CC(C)(C)c1cc(Br)c2nc(C(F)(F)F)[nH]c2c1
5740,0.5749353417756329,0.7316015598559773,0.0085472792414735,0.1184755120201019,0.3897503728477042,0.011719501361781,0.1356451548394058,0.0179688346908675,0.3548196271861652,0.3342242708376355,9.134120781371808e-05,1.0,0.7368592481546927,0.3572606780977165,0.286272323200254,0.8493899791250897,0.0,0.5235313352796178,0.0168423699287009,0.0463115495032625,0.8532407071550443,0.0167359490870049,0.025989895731426,0.1096168434046578,0.0190096627068851,0.0182132843724369,0.2040017856744485,0.4882403956961818,0.0976191049733584,Clc1ccc(C2=NCOCS2)cc1,2,2.630812162,Clc1ccc(C2=NCOCS2)cc1
4692,0.5761596937560822,0.7484398058713903,0.0107088422177794,0.2980572101399922,0.4838448139574635,0.011719501361781,0.0660274764463738,0.0097176174564247,0.3491753170682956,0.3551754360540479,0.0098403691026644,1.0,0.6012463818827651,0.3570589755471674,0.2625912663596209,0.9491136119566028,0.0,0.3859218086860541,0.0097160611339595,0.100530920140328,0.8536019569552763,0.0334718981740098,0.0265259158572757,0.2214448583850662,0.0491289163391381,0.0162807416861888,0.2040017868818918,0.4882402305948754,0.1183724195282085,C=C(c1ccccc1OCc1cccc(Cl)c1)n1ccnc1,2,1.948390608,C=C(c1ccccc1OCc1cccc(Cl)c1)n1ccnc1
3396,0.6027278446740894,0.7545067705734969,0.0561293770660543,0.2899523014149419,0.6273130987338531,0.0474487740986997,0.0661514562960452,0.0359131392748114,0.346850710649809,0.4260003837283334,0.0792213143094543,1.0,0.6828580987189754,0.3566823698558456,0.264735446483364,0.9470553201753764,0.0352015825430689,0.5247578380178408,0.050925809522099,0.0984393644576202,0.8561823638170913,0.0644685928883398,0.0874108359077075,0.3722003526169203,0.4013506140970694,0.0195409191859877,0.2040282067452945,0.4879708574881761,0.1525034633065509,CC(=O)C(N=Nc1cc(Cl)c(-c2cc(Cl)c(N=NC(C(C)=O)C(=O)Nc3ccc(C)cc3C)cc2Cl)cc1Cl)C(=O)Nc1ccc(C)cc1C,2,2.336705586,CC(=O)C(N=Nc1cc(Cl)c(-c2cc(Cl)c(N=NC(C(C)=O)C(=O)Nc3ccc(C)cc3C)cc2Cl)cc1Cl)C(=O)Nc1ccc(C)cc1C
11350,0.9956554702425432,0.7069455370200161,0.0170589283239969,0.3364681416024586,0.204328640270571,0.0227245460207992,0.0037250021751535,0.0127812991995425,0.3472448454013672,0.4020671601563139,9.134120781371808e-05,1.0,0.8022842098972784,0.3638115063364631,0.1573230238731469,0.9817059257098948,0.012488484332974,0.5607401794479376,0.0154774519135791,0.0,0.994960654962298,0.0,0.0165387673265194,0.0129087470659252,,0.0,0.0608287373014565,0.4132597311300228,0.20720618965242,NC(=O)CF,0,3.909094128,NC(=O)CF
10767,0.5743052828805835,0.7693587668342182,0.0402660385201607,0.2842996478787893,0.4938448998761058,0.0590255832975868,0.0104533889499215,0.0743214029371479,0.3472039821338429,0.4635762609969335,0.0193148488112453,1.0,0.6568828099256284,0.3576974339267931,0.1971238505323551,0.9521402850667428,0.0121067714058457,0.4325375837041009,0.0365331082415904,0.1700114935140603,0.8566838601500039,0.0972882396182575,0.0495320384198664,0.1439335775325024,0.1744995903326182,0.0690294331710643,0.0348533670224468,0.4878987204142088,0.1576963632258972,COC(COC(N)=O)C1=C(N2CC2)C(=O)C(C)=C(N2CC2)C1=O,0,4.070792682,COC(COC(N)=O)C1=C(N2CC2)C(=O)C(C)=C(N2CC2)C1=O
11900,0.595898743107443,0.74750139832444,0.0245689740493675,0.3559481069387794,0.438140653785715,0.023439002723562,0.0082882309275567,0.0344003557339987,0.3524454205138614,0.3931524302968857,0.0205244918101572,1.0,0.6564691863544585,0.3596767973339884,0.1992395453812255,0.9622381725950216,0.0,0.3926535185616431,0.0222912663206479,0.07798731645994,0.8537632800235379,0.040872708877682,0.0403151242965552,0.0534507389965933,0.0504832279076509,0.0151314291204099,0.0347669633710039,0.4881712669377497,0.3069476849065234,COc1cc(C)nc(-n2nc(C)cc2OC)n1,1,2.721336274,COc1cc(C)nc(-n2nc(C)cc2OC)n1
8906,0.4426604750574747,0.7294351395751264,0.0208238484530572,0.2922448437813836,0.3403729217590939,0.0471633897729119,0.005502732234996,0.0244719548651831,0.3488771479837305,0.4575253850578938,0.0385383564146769,1.0,0.5964067070658906,0.3623115957670172,0.1909326136994999,0.974150766359128,0.0239675110515612,0.4247934780050082,0.0188933388408972,0.0,0.8569189029322766,0.0195360195360195,0.0246360467597877,,0.0479013483916122,0.0030229907184977,0.0348590515421249,0.4878600196809292,0.0,CC1OC(=O)C(C)OC1=O,2,1.719251743,CC1OC(=O)C(C)OC1=O
12745,0.4399180668370843,0.7702313043887189,0.00365407074566,0.2843832454712901,0.424508773553154,0.011719501361781,0.0662197964075838,0.0067413735579888,0.3525888277963634,0.4006560166560605,0.0292568759261472,1.0,0.6661728820013805,0.3574492342248817,0.3193323517739504,0.9502631972456004,0.0,0.3843716578492364,0.0033153140209407,0.0,0.8536025272499838,0.0185823582619016,0.0358234186975164,0.053935351258655,0.1323839235092896,0.0034008645583099,0.2040369863231819,0.488240370953799,0.0,CCCCOc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,2,2.730305743,CCCCOc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
5822,0.5769661469433192,0.7312606801427658,0.0130723094281359,0.3416796072134861,0.4267084706260995,0.011719501361781,0.0117705186103584,0.0072497633910528,0.3253628541309333,0.3453881518408661,9.134120781371808e-05,1.0,0.5343740276179356,0.3566256690468439,0.2600065481387409,0.9470216056724784,0.0,0.3750937429274043,0.0118604191735062,0.0,0.8535876056290859,0.0188198835219952,0.0120495472845943,0.1943030637298352,0.0274887336643547,0.012091962873991,0.0347571780592021,0.488221218419927,0.0677952074291147,COc1ccc(-c2ccc(C#N)cc2)cc1,3,1.320661316,COc1ccc(-c2ccc(C#N)cc2)cc1
9131,0.573699309010608,0.7353820834529571,0.0182782715414002,0.2713819778278943,0.3162115775938173,0.0237243870493498,0.0660252272809476,0.0244402546983118,0.3472626678412295,0.392873440759231,0.018242276453929,1.0,0.7307061793560692,0.3617157903579022,0.1927564979480163,0.9710617765548408,0.0112006014449907,0.5261685457235232,0.0165837538837305,0.0308318529378149,0.855819356433517,0.0,0.0230504238504025,,0.0345428495674741,0.0,0.2040017814245436,0.487971293694684,0.1272892644452542,CNC(=O)C(Cl)C(C)=O,2,2.329766779,CNC(=O)C(Cl)C(C)=O
8130,0.5747044951366631,0.9351985645688404,0.0195292860112037,0.2591936827327875,0.523936573081036,0.0355877777553328,0.007471014577565,0.0565035555371502,0.3490916678725339,0.3723783243908605,0.1713740715548604,1.0,0.4640221937769014,0.3608989997574418,0.0966795806480965,0.9679079686637448,0.0,0.5213756434038019,0.0177187909699897,0.084810789226013,0.8556424071092934,0.0,0.0253323162466613,0.0452653869417761,,0.0,0.0348064392336574,0.4880121797491068,0.0898352855524897,CCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CCO,3,1.708212049,CCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CCO
8712,0.5735972899270154,0.5067453982125402,0.004762564579663,0.3185093720439207,0.2654883583347613,0.0,0.0053848747035103,0.0132945681030514,0.3524258177424204,0.1934627849176823,0.0394734512273189,1.0,0.4250085579077355,0.3624431072589161,0.0732748901427963,0.9755984025965564,0.0,0.6575090641674696,0.0043210430847147,0.0,0.5697719885182831,0.0,0.0064019701155485,,,0.0,0.0174589918032605,0.5356920629835855,0.1721502855656678,CCCNCCC,2,2.295033106,CCCNCCC
3048,0.5747139529747607,0.7098695985555943,0.005103030542964,0.3665693311857278,0.273497521298272,0.0,0.0094577025247108,0.0051008047451051,0.3548210810227134,0.2995462674244982,0.0103079165089854,1.0,0.5049650571239144,0.3585225256681807,0.1963771926343361,0.9565271939973916,0.0,0.5272283232026435,0.0046299455828738,0.0520192371545402,0.7151685368516745,0.0089724899003046,0.0065359454032512,0.0277427029091172,,0.0054076901935295,0.0175676783512244,0.5354242259132758,0.1757529084490121,Cc1ccccn1,2,1.990904423,Cc1ccccn1
7215,0.9956563876929192,0.9409855609742432,0.0333419109641916,0.0319142460187677,0.4730135864468526,0.0316888750666997,0.1359420067580802,0.0137400864267304,0.3457173546473931,0.4159127555335118,0.0073150520623366,1.0,0.7862717181520658,0.3574425915557867,0.2724636875942536,0.8453210177250919,0.0099489743934044,0.5451808783999121,0.0447872703435641,0.0497618667987381,0.9951925900041554,0.0213495499074952,0.0491148763694555,0.1626951414340816,0.034429473411938,0.012091962873991,0.1745530092552767,0.4132595559316144,0.1709342804496149,NS(=O)(=O)c1ccc(NC(=S)Nc2ccc(F)cc2)cc1,2,1.968336158,NS(=O)(=O)c1ccc(NC(=S)Nc2ccc(F)cc2)cc1
9570,0.9965232940638946,0.9361520143558162,0.0284328668421781,0.2288525827392911,0.4386278730561312,0.0447678512127941,0.2091795187034499,0.015115935560684,0.3472834426991727,0.5035718366807473,0.009205005846731,1.0,0.8996585501235268,0.3573398585541092,0.3611936959282482,0.9503670638026894,0.0224437502141896,0.5256063827740023,0.025796950485803,0.0,0.9966659259598072,0.0460554100217927,0.0545595898768613,0.0612533319278681,0.0768312661215753,0.0141305353580117,0.5908965428809915,0.4131884139091376,0.2259048484627078,O=[N+]([O-])c1c(Br)ccc2[nH]c(C(F)(F)F)nc12,0,4.360008238,O=[N+]([O-])c1c(Br)ccc2[nH]c(C(F)(F)F)nc12
8565,0.4414071022199941,0.7596208404101283,0.0147667214315406,0.3189694196251775,0.3909460867379127,0.0244962839219488,0.0124928492626551,0.0115792732019162,0.3418411599421991,0.3831780362292624,9.134120781371808e-05,1.0,0.5230083675082043,0.3558668227318288,0.2713671153039357,0.9432725082918836,0.0,0.5410413095578248,0.013397747885275,0.0,0.8546122908168614,0.0246544855634867,0.0116741042790663,0.1636780106909293,0.0575264994862477,0.0105804675147421,0.0348062306169154,0.488012746520404,0.0,O=Cc1c(O)ccc2ccccc12,3,1.495548625,O=Cc1c(O)ccc2ccccc12
1683,0.4399134549724943,0.7296943761832524,0.00365407074566,0.2270829523572979,0.4443051797693248,0.011719501361781,0.2091794313031839,0.0121294814454369,0.3524270746795364,0.3061596529282883,0.0769038226553214,1.0,0.4824179689762511,0.3570220949879936,0.1554582266588157,0.948938979844824,0.0,0.5004705451459595,0.0033153140209407,0.0522213511292172,0.8533589810329846,0.0084593446035109,0.0124778940398324,0.1477722605331671,0.0349164124699611,0.0060459814369954,0.5908965428501906,0.4882403863138937,0.0,CCCCCOC(CBr)c1ccc(C(C)C)cc1,1,3.097991275,CCCCCOC(CBr)c1ccc(C(C)C)cc1
3309,0.4399789218788301,0.5104469559172412,0.011662938696332,0.3036424284897496,0.3315946112636264,0.0243535917590549,0.0065236858793412,0.0252610819904528,0.352425422756789,0.2850579878924144,0.0482058353433089,1.0,0.4668856631917988,0.361393217766709,0.0918327985214246,0.970315591437935,0.0,0.4963515152125907,0.0105817065067078,0.0289035036829259,0.8532391432808974,0.0,0.0121778110457427,,,0.0,0.0347571158708936,0.4882129223276964,0.0,CCCCCCOCCO,2,2.245958388,CCCCCCOCCO
9633,0.5736029241354761,0.752201305520964,0.0151744888061917,0.2883638002240266,0.5257710731354758,0.0235816948864559,0.0116856960806375,0.0060968568336358,0.3491003692837205,0.4286915671617207,0.0599066018296624,1.0,0.5065621578206927,0.3569665757780826,0.2052922345929332,0.9487206241927064,0.0,0.4480991597245341,0.0137677125051633,0.024880933399369,0.8566185552864107,0.039267779137946,0.0196063617776417,0.303075283127361,0.174534600142954,0.0165179284674899,0.0348393874267744,0.4879540741102305,0.0462435787459987,Cc1ccc(C(C)C)c(OC(=O)c2ccccc2Nc2cccc(C)c2C)c1,2,2.028217911,Cc1ccc(C(C)C)c(OC(=O)c2ccccc2Nc2cccc(C)c2C)c1
3827,0.5760511435550992,0.7564853103450649,0.0220629862032106,0.2755032196075467,0.4982294553265285,0.0356930943030305,0.01171718205423,0.0242076220828107,0.3489078955945566,0.3610039573982524,0.088330040955405,1.0,0.5327060709210447,0.356619629184924,0.1713445161380688,0.946979518539426,0.0058740282821991,0.4613266030150755,0.020017600258616,0.0561790697707233,0.8558606500812259,0.0328793690235354,0.024903571216685,0.2155632128773522,0.1866006162823624,0.0136034582332398,0.0348192509836233,0.4877229017917018,0.0517799031781271,CCON=C(CC)C1C(=O)CC(c2c(C)cc(C)cc2C)CC1=O,2,2.465082387,CCON=C(CC)C1C(=O)CC(c2c(C)cc(C)cc2C)CC1=O
2461,0.4426022726175294,0.7500922084921313,0.0208238484530572,0.2995910520075607,0.5087324705116617,0.0471633897729119,0.011166577868019,0.0254887345313112,0.348887310367371,0.4366190319356061,0.1152692888959659,1.0,0.4892609742263936,0.3570628341700668,0.1473107389475356,0.9490914831371192,0.0118500928581839,0.4137633047711574,0.0188933388408972,0.0,0.8568413522341708,0.0084593446035109,0.0250608805740903,0.1720578416198137,0.0575264994862477,0.0060459814369954,0.0348578332740923,0.4878635238563679,0.0,CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCC,3,1.402,CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCC
12462,0.5747356240287298,0.7446709237981406,0.0154041053860923,0.1126316715761993,0.4296871769077253,0.0,0.1358737368882177,0.0051008047451051,0.3548198419906883,0.3633252630016326,9.134120781371808e-05,1.0,0.5828220061871573,0.3572656766535464,0.2841064156495935,0.844983818000297,0.0,0.5515562022132899,0.0241195380830085,0.0492196822288101,0.7167398938712136,0.0453481834639409,0.0197153660106939,0.1701137309945478,0.0628104440521866,0.036875357298805,0.1745125509443616,0.535417409743221,0.1505809995537253,Nc1ccc2sc(-c3ccccc3)nc2c1,2,1.8863449,Nc1ccc2sc(-c3ccccc3)nc2c1
6493,0.5760717467818417,0.7388027783056093,0.194247708782834,0.2728562502745263,0.7107211445705025,0.155752309565972,0.0082370399844763,0.1891859352937103,0.3488720802514838,0.4156123678656556,0.3121586509063097,1.0,0.6131026180457393,0.3606545374026058,0.1374800633924374,0.9667097591842738,0.1494545022138205,0.5494505769903273,0.1762396508683391,0.0567212543406513,0.8574347261344073,0.0,0.1785388639731406,0.0,0.593700753857775,0.0,0.0349163367284046,0.4879708537695096,0.2348257493536489,CCC(C)CCCCC(=O)NC(CCN)C(=O)NC(C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(C(C)O)NC(=O)C(CCN)NC(=O)C(CCN)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCN)NC1=O)C(C)O,1,3.985208171,CCC(C)CCCCC(=O)NC(CCN)C(=O)NC(C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(C(C)O)NC(=O)C(CCN)NC(=O)C(CCN)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCN)NC1=O)C(C)O
2593,0.5756032383768057,0.9378817022726542,0.0165878184445456,0.0242826807652965,0.3871083602339126,0.02248664393561,0.1391556867919505,0.0433066303552882,0.3513628235581781,0.4505586814697064,9.134120781371808e-05,0.8707588056751605,0.7882973005648661,0.3640249315093361,0.1947343653647725,0.8417353304482452,0.0066715834648809,0.4915242340629387,0.0367486216123991,0.1157345466326938,0.8541546668186651,0.0109890109890109,0.0456994609131863,0.0129087470659252,,0.0431322963011796,0.1745792012102328,0.4881446018335855,0.1972556492853362,COP(=O)(/N=C1/SCCN1C)SC,0,5.212999999999999,COP(=O)(N=C1SCCN1C)SC
10754,0.4394238619300405,0.7033551402354553,0.008008867950672,0.2865519582806399,0.3126549543831511,0.0126340903972739,0.0068570985868127,0.0113950958760366,0.3524240461507875,0.2361690376620892,0.0769038226553214,1.0,0.4232143842294713,0.3611318958025491,0.0844717834748789,0.969017167921823,0.0,0.6893493572342915,0.0072663924857671,0.0,0.7113012326321448,0.0,0.0056115491765071,0.0247752386431558,,0.0,0.0347353341434854,0.4883122870976082,0.0,CCCCCCC(C)O,2,1.619864354,CCCCCCC(C)O
6320,0.6024043306888351,0.9418093012987157,0.0823690096795265,0.0320133766014297,0.5664967637623695,0.1089056163300579,0.1359996650053021,0.0445598829166336,0.34495655345713,0.4680204228853026,0.0217624737713825,1.0,0.7587288345853843,0.3559492839563358,0.3103308733605356,0.8460831651451314,0.051199793873435,0.5345278454511375,0.08376286345432,0.07069026762823,0.8556588144874293,0.0470299977194989,0.0918234805646398,0.323217967770411,0.1894766723131378,0.0196494396702353,0.1745704721687626,0.4878236837761448,0.0742256505148211,O=S(=O)(O)c1cc(S(=O)(=O)O)c2c(N=Nc3ccc(S(=O)(=O)O)c4ccccc34)c(O)ccc2c1,3,1.82812556,O=S(=O)(O)c1cc(S(=O)(=O)O)c2c(N=Nc3ccc(S(=O)(=O)O)c4ccccc34)c(O)ccc2c1
10968,0.4423376816399991,0.7695420609547988,0.0171697777073972,0.3159868708062059,0.4937378279061868,0.0354438884111308,0.0123212744967107,0.0119430526340635,0.3472389175988303,0.4033842343007442,0.0409576424125007,1.0,0.5076095847951614,0.3564512768271501,0.2362267620930039,0.946142447090536,0.0059250464290919,0.4451058701296777,0.0155780248199565,0.0789671660267689,0.8566707229118415,0.0682184482258368,0.0183225901398118,0.2260709947485024,0.2569663580932579,0.0273888809140397,0.0348439896133352,0.487913099107646,0.0,CC(=O)OC1=C(c2c(C)cc(C)cc2C)C(=O)c2ccccc21,3,1.583143491,CC(=O)OC1=C(c2c(C)cc(C)cc2C)C(=O)c2ccccc21
6083,0.5737476928867531,0.5129937598890505,0.0253647142659197,0.3020136525806707,0.4054099697048289,0.0,0.0066475081070271,0.0265265607887901,0.3524254231373009,0.208627948474189,0.0758871788764607,1.0,0.4566293760901079,0.3614427139609861,0.0840661280837584,0.9706206878104024,0.0,0.6576988473679909,0.0230132361128571,0.0,0.5697730417285716,0.0,0.0179740659455027,,,0.0,0.0174656697718524,0.5356617279640876,0.2255522774617564,NCCCCCCNCCCCCCN,2,2.424730436,NCCCCCCNCCCCCCN
12017,0.5746750934657212,0.9352028909147924,0.0,0.2593362971783663,0.4934449625935833,0.011091493833384,0.0660860214643938,0.0254591729411071,0.3525789098680628,0.3719718407229502,0.1147100698346902,1.0,0.4809819457173617,0.3572685987851948,0.1411739853692095,0.9498958345009446,0.0,0.5228040198080892,0.0,0.024338748829441,0.593299866566423,0.0161929921688284,0.0190360416415826,0.1007856817674818,0.0239506741958061,0.0052359735152472,0.2040106088377916,0.5354331402567781,0.0577819680176206,CCCCCCCCCCCC[N+](C)(C)Cc1ccc(Cl)c(Cl)c1,2,2.70888867,CCCCCCCCCCCC[N+](C)(C)Cc1ccc(Cl)c(Cl)c1
5762,0.440517322786716,0.937862867033582,0.00730814149132,0.0157048413877112,0.4374066719175421,0.0223844605761725,0.1437067106590966,0.0202524250146473,0.3513661231345443,0.3751057955506267,0.0245362710914386,0.9009969705394686,0.6891052613927111,0.3572438436630132,0.2408599888880071,0.8234988034230902,0.0056513233957859,0.5260378860527282,0.0398556060415581,0.1065910289407324,0.8535443536092505,0.0220989586662641,0.0390484246940461,0.1096168434046578,0.0345428495674741,0.0252841765656193,0.1749165823668101,0.4882537318446002,0.0,COP(=S)(OC)SC1CCSc2ccccc21,0,4.7873386,COP(=S)(OC)SC1CCSc2ccccc21
12645,0.4424473057064089,0.7707337837222453,0.0303806488647835,0.3105365025104566,0.4758775845039101,0.0590064787305864,0.0119240552553696,0.0242923527589155,0.3472306856861493,0.4111121850181696,0.0489479309358998,1.0,0.5541727615046984,0.3564354134612365,0.2049228571254126,0.9460195267586824,0.0059250464290919,0.3710333131175679,0.0275641601264344,0.1040812411429077,0.8560911229887191,0.0489937369970109,0.030325944579726,0.1752233545143827,0.1617277100221202,0.0195686433504155,0.0348529269335767,0.4878988222560781,0.0,CCc1oc2c(OC)ccc(C(=O)CCC(=O)O)c2c1C,2,1.918801431,CCc1oc2c(OC)ccc(C(=O)CCC(=O)O)c2c1C
12816,0.5741369539179491,0.7478734352673122,0.0049367564678635,0.287914365908062,0.4590512360068265,0.011719501361781,0.0115035519559564,0.0254350015223226,0.3548436929099975,0.3226282323373523,0.0187556297499695,1.0,0.5047801799594007,0.3569210227055834,0.1997050883319893,0.9484476930901924,0.0,0.5058210577535465,0.0044790862233077,0.0572634389105794,0.8533600436828409,0.0145902112202397,0.0139149261819775,0.2233906096462571,0.0575264994862477,0.0130272794573251,0.034752593619883,0.4882403286377942,0.0700971173617701,CN1CCOC(c2ccccc2)c2ccccc2C1,1,3.500622351,CN1CCOC(c2ccccc2)c2ccccc2C1
9846,0.5771546915345855,0.7592570728324786,0.0291375522080801,0.1126741841029878,0.3591764443442724,0.0,0.1358736078120275,6.257541731269304e-05,0.3251941823250341,0.3778681952531612,0.0103079165089854,1.0,0.6815547856828108,0.3581238805051112,0.3136561557464878,0.8450202162891532,0.0,0.515435495845896,0.0365798028052656,0.0,0.7233319659005513,0.0396645682225135,0.0239246295189817,0.0527433073502067,0.0615483608011545,0.0429406289730123,0.1745125481449679,0.5348319085753921,0.2962430490474102,Cc1c(C#N)sc(N)c1C#N,2,2.152035619,Cc1c(C#N)sc(N)c1C#N
8390,0.3445524667892234,0.7099347947204697,0.0,0.3031651258805014,0.204328640270571,0.0,0.0660265369728007,6.257541731269304e-05,0.3518026819031592,0.2578837672848728,0.0205244918101572,1.0,0.499055807033069,0.3590231967521711,0.1613814423102362,0.9584449994234222,0.0,0.6402074524425289,0.0,0.024215163854356,0.5749382226690228,0.0,0.0055307126113978,0.0129087470659252,,0.0,0.2040017798786537,0.7885705355424188,0.0,CC(C)=CCl,2,1.30708138,CC(C)=CCl
6374,0.4406896050247175,0.9356436468135928,0.00730814149132,0.2536217956097719,0.4396454713910425,0.023439002723562,0.0093884495859255,0.0197786656221725,0.62636010659848,0.3158185963492216,0.0662196999478287,1.0,0.4738125491029075,0.3588610048348378,0.1534107102517292,0.9579351384163584,0.0,0.5095509020858324,0.0066306280418814,0.0495786693231476,0.853980964710111,0.0288047740115614,0.0137101929400686,0.09822086362847,0.0145070877644708,0.0328710064493077,0.0347835318251071,0.4882009955285435,0.0,C1=CCC(C2OCC3(CC=CCC3)CO2)CC1,3,1.654677214,C1=CCC(C2OCC3(CC=CCC3)CO2)CC1
6166,0.5769655369527886,0.7034436020315302,0.0174271066331479,0.2981751785751884,0.204328640270571,0.0126340903972739,0.0054493281780778,0.0113950958760366,0.325330390695935,0.3428405363564735,0.0193148488112453,1.0,0.6568006090729647,0.362059169110731,0.161831950948488,0.9742682674198314,0.0060587090966886,0.513047751073005,0.0158114976383326,0.0,0.7230549256454235,0.0,0.0110347399689586,0.0129087470659252,,0.0,0.0347353293373385,0.4883122654419789,0.2082107903580994,CC(O)C#N,1,3.119347549,CC(O)C#N
2526,0.581581865048834,0.7463626085449943,0.0318771155406876,0.3254649858342064,0.4378816594150142,0.0359051807737709,0.0107107595433485,0.0169824361421319,0.3472144323791436,0.4291167327182795,0.0095658209163945,1.0,0.6865065053293439,0.3574271429424057,0.2778076196523533,0.9510170096959872,0.0166135706062925,0.5242478259050993,0.0289218943625293,0.0774587431513828,0.9952013785471936,0.0467833053765596,0.0371736698866597,0.1258391279061654,0.0592985558085565,0.0234562197370058,0.0349611231188609,0.4852862125507068,0.1556709435245826,C=C1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O,2,1.968,C=C1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O
1322,0.5775910497474126,0.7204498470960509,0.0248342207882182,0.2877092473874658,0.415580264349676,0.0,0.0660245604505467,0.0273924764203006,0.3529471025334518,0.3781225959204951,0.0573039725219291,1.0,0.6374606666887278,0.3622026904308133,0.1878580264990926,0.9744361089627764,0.0,0.5627114784935106,0.022531922918051,0.0528631719455289,0.7226993670034549,0.0280806185998005,0.0392649425231374,0.0368852074731543,0.0492522549660833,0.0164830518372659,0.204001784366804,0.5350171631473245,0.4189567439704613,CC(C)Nc1nc(Cl)nc(NC2CC2)n1,2,2.423873835,CC(C)Nc1nc(Cl)nc(NC2CC2)n1
12784,0.5884676420053718,0.7607433591393261,0.0245452206100674,0.1140344534118834,0.446485142421176,0.0118621935246749,0.1358732798833126,0.0476211416051332,0.3491099813157745,0.3831603509057064,9.134120781371808e-05,1.0,0.771029443484842,0.3610401740009878,0.2447453369315022,0.8451023238081435,0.0,0.4847886366259941,0.0324132109696305,0.0506461530404891,0.8556428551374498,0.0515156223670776,0.0525454943552501,0.0685876187850858,0.0311069871115477,0.0379377261615988,0.2040017878090677,0.4880206018964867,0.3561429088098498,CN(C)CC(=O)NN=Cc1c(Cl)nc2sccn12,2,2.279910178,CN(C)CC(=O)NN=Cc1c(Cl)nc2sccn12
2324,0.5735176965054609,0.9378633533769368,0.0224826302975118,0.0208932247070312,0.4304212954174977,0.0459661554626285,0.1429084083820743,0.0260704494578574,0.3490682222296778,0.4299986422652931,0.0499645747147606,0.8838418795908283,0.6855459838695322,0.3592305282503582,0.1578380684438703,0.8270247131801985,0.0125181955231511,0.4150343082073804,0.0354483576085199,0.0597353566207408,0.8565851476365666,0.0,0.0444827465859532,0.0268512759476997,0.017271424783737,0.0,0.1748346402591697,0.4879274368463512,0.0707012390090218,CCNP(=S)(OC)O/C(C)=C\C(=O)OC(C)C,1,3.67467438,CCNP(=S)(OC)OC(C)=CC(=O)OC(C)C
10794,0.4422927496483633,0.9389795444501314,0.0307844573328846,0.2375493116452559,0.5298132447798549,0.0497644647164967,0.0098389632388498,0.0339240099021955,0.3472674794093969,0.3937227039340166,0.1434997288016574,1.0,0.4758212299714663,0.3588588418262632,0.1341610678718668,0.9579167617051264,0.0059250464290919,0.580299604894569,0.0279305328568093,0.0280895348853616,0.8556550322994942,0.0880590723299978,0.0230620058755264,0.3304128646578586,0.1416426457680099,0.0814015047981021,0.0348419919659722,0.4879320320823239,0.0,CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C,2,2.593928171,CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C
4722,0.5761622443459735,0.774265718331873,0.0393990379857083,0.2968453816986694,0.5454867320015703,0.0471633897729119,0.0660276077981637,0.0357146484237693,0.3488394489148461,0.4611801064623852,0.0404900950061797,1.0,0.6690798363366757,0.3563764297486306,0.2356650048596251,0.9458341259728392,0.0174911569659681,0.4141704754096815,0.0357464844381386,0.0308318529378149,0.8569377556303829,0.0411877120258882,0.0572229121569314,0.2322833235017255,0.2520789047397771,0.0126936532200789,0.2040017906518397,0.4878631451419616,0.1255143959257587,CCOC(=O)c1c(C)cc2nc(COC(=O)NC)n(-c3ccccc3Cl)c(=O)c2c1C,2,2.249332417,CCOC(=O)c1c(C)cc2nc(COC(=O)NC)n(-c3ccccc3Cl)c(=O)c2c1C
7264,0.5911809300771391,0.7079174366471187,0.0233456719254141,0.3161532281775632,0.3507257696807008,0.0235816948864559,0.0059477402554672,0.0250887597067604,0.3418023224855873,0.3964308310377464,0.0292568759261472,1.0,0.6566613506635162,0.3618632493336611,0.1409961280570922,0.9724253869659082,0.0,0.4350062106154763,0.021181372460983,0.0589213878231765,0.8586317803293261,0.0,0.0308195901139131,0.0243960032341917,,0.0,0.0349031651492999,0.4858755635221634,0.2206499375135979,CCCC(=O)OCN(C)N=O,2,2.3014993230000003,CCCC(=O)OCN(C)N=O
12250,0.9965229316396342,0.9361512470695604,0.0113541439854312,0.2758495687638506,0.4162647643527839,0.032587057488373,0.0112660654309268,0.0101390340728975,0.3531227048010586,0.5007863557123149,0.0296381564490745,1.0,0.674404516817238,0.356908227075026,0.2393437227160885,0.948538081379172,0.0119117249191058,0.5634577522486359,0.0103015391246565,0.0,0.9966164027512064,0.0464824107998805,0.0304950040213864,0.0785322141342744,0.0668855020008918,0.0146011074366958,0.0608762997881091,0.4131886436066677,0.1710534352380516,Cc1cc2nc(C(F)(F)F)[nH]c2cc1C,1,3.4674763310000003,Cc1cc2nc(C(F)(F)F)[nH]c2cc1C
10251,0.4401181260965385,0.7337381378185738,0.0400443397533601,0.2634508623544722,0.3354471008541629,0.0631704519863696,0.0062378058386327,0.0577419573770603,0.3524257317119132,0.3468107916802949,0.0271121381145933,1.0,0.564484914906153,0.3616062926218135,0.1177333698922715,0.9710706433782812,0.0312919189954356,0.6902229400392511,0.0363319624288356,0.0,0.7119029356467992,0.0,0.0283842858018058,0.042623743686067,0.0345428495674741,0.0,0.0347731980842365,0.4882576604838273,0.0,OCC(O)C(O)C(O)CO,3,1.033041426,OCC(O)C(O)C(O)CO
10644,0.57667605648915,0.7429167516415106,0.0497634553336368,0.1191413313337846,0.5192952553926795,0.0714927023350667,0.1356752895329465,0.0906655158889106,0.3488821408071968,0.4958375589164362,0.0205244918101572,1.0,0.7498488328012791,0.3614155384991097,0.1882753896829418,0.8490255834075989,0.0179595061129818,0.4589218415928645,0.063325012122627,0.1233274117512597,0.8573417143232868,0.0,0.0894636239692227,,0.049540901353485,0.0,0.174511541614691,0.4875996960538601,0.2692329709893649,CO/N=C(C)/C(=N/OC(=O)N(C)SN(C)C(=O)O/N=C(\C)SC)C(=O)N(C)C,0,4.263,CON=C(C)C(=NOC(=O)N(C)SN(C)C(=O)ON=C(C)SC)C(=O)N(C)C
12390,0.5911661279444476,0.7274027441503316,0.0415130940834141,0.3385693744286227,0.3523513388111225,0.0237243870493498,0.0039102856938111,0.0239355333718186,0.3418155997354317,0.4258495054074773,0.0103079165089854,1.0,0.7374383653978704,0.3637041655353301,0.175769213095442,0.9817893056482586,0.0119727947494655,0.5814943995338815,0.0376645534383362,0.0286317194552897,0.8586300967761189,0.0,0.0421929442361135,0.0091278625869376,0.0072535438822354,0.0,0.0349024645102906,0.4858756491051039,0.4297992117716408,CCN(N=O)C(=O)NC(N)=O,2,2.183291541,CCN(N=O)C(=O)NC(N)=O
6468,0.5815944219250146,0.7611278852516404,0.0522140184880935,0.2668750929188854,0.5259988839380654,0.0593441834973329,0.0111970433369787,0.0362394929430642,0.3253493192962245,0.4340166968168012,0.0484803835295788,1.0,0.6581473280486897,0.3571116575857147,0.2307286841407539,0.949425170698512,0.0345436661362281,0.4062410525354785,0.0473734307932687,0.1038903291241473,0.9952021735471862,0.0221739253726951,0.0549775951634813,0.1858354443307154,0.2444988989670204,0.0101017490821426,0.0349653898238697,0.4852839705352142,0.1293825897929442,COC(=O)C1C(C#N)=NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,2,2.392760066,COC(=O)C1C(C#N)=NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1
6677,0.5747139471366329,0.7124735864313972,0.005103030542964,0.3285047951927479,0.3397515581940608,0.0,0.0100582403164239,0.0051008047451051,0.3418387464144399,0.3088278472658913,0.0197823962175663,1.0,0.4760734024146611,0.3580404055963795,0.1850720862199947,0.9541464237246166,0.0,0.5312955008960785,0.0046299455828738,0.0271096853185327,0.7151866149837772,0.0103605389184842,0.0066695755538966,0.079462659167482,0.0048356959214902,0.0046831970833925,0.0175676596691327,0.5354242087025356,0.1255423753684149,C=Cc1ccc(CC)cn1,2,2.03457955,C=Cc1ccc(CC)cn1
10078,0.5737869783620806,0.7398563305869343,0.0255428650606702,0.278765567967814,0.4442165450962579,0.0252681807945478,0.0660643494394411,0.0478476240588706,0.3524253392208898,0.3242853812075641,0.0181052058123334,1.0,0.6715434899174049,0.3574269597983803,0.1895968154439063,0.9510168513744444,0.0121174181933772,0.5946798963786171,0.0231748711409636,0.0572634389105794,0.7114631452442647,0.0103605389184842,0.0362634098278991,0.1380143941760513,0.0274887336643547,0.0060459814369954,0.204010574957009,0.4882608240843296,0.140709286164073,OC(CCl)CNc1ccccc1NCC(O)CCl,2,2.512912569,OC(CCl)CNc1ccccc1NCC(O)CCl
4478,0.5740518216919457,0.935209657981284,0.0153486806943922,0.1198250555262833,0.4477372320531431,0.0353011962482369,0.1356126634763831,0.0296844872258049,0.3490950089835446,0.4733292586711816,0.038263808228407,1.0,0.6366016615944823,0.3572206630559472,0.1980219461862051,0.850422189674004,0.006048062309157,0.3878032833854873,0.0230132361128571,0.1106276072092808,0.8566541717036442,0.0514704013165773,0.0321912997038881,0.0884772892282439,0.0456588129002588,0.029405360275171,0.1745030878003756,0.4879387069132058,0.0709692754597764,CSN(C)C(=O)Oc1cccc2c1OC(C)(C)C2,0,4.728110184,CSN(C)C(=O)Oc1cccc2c1OC(C)(C)C2
9952,0.5738720488724145,0.7479093095776482,0.0303489776123834,0.2883078731563466,0.4641146234009522,0.0471633897729119,0.0112534783075108,0.0266304782380033,0.3488291553415989,0.4663696688199577,0.0394734512273189,1.0,0.6150712501917793,0.3569834238010779,0.1736297622827209,0.9486910564414696,0.0120961246183141,0.4598550539322767,0.0275354250103266,0.0860024547050709,0.8569453288645361,0.0146108123641646,0.0371293227573796,0.0914645022312085,0.1105991300159297,0.0045344860777466,0.034857986816654,0.487862741824447,0.115626652383418,CNC(=O)Oc1cc(C(C)C)c(OC(=O)NC)cc1C,1,3.669509031,CNC(=O)Oc1cc(C(C)C)c(OC(=O)NC)cc1C
8019,0.1778689882316533,0.4998472771394976,0.0,0.2272864781110548,0.2013510263114029,0.0,0.2091793505539138,0.0054506833047608,0.3524658694710767,0.1892582956117,0.0292568759261472,1.0,0.4668856631917988,0.3619186101310976,0.1317993633281554,0.9725435980000204,0.0,0.7486940431793292,0.0,0.0233178474462912,0.3049851956146731,0.0,0.0055860703502872,,,0.0,0.5908965411632157,0.7932816038890504,0.0,CCCCBr,2,1.665932639,CCCCBr
741,0.5776279364596817,0.7303879286490274,0.0213543419307587,0.2992850572839179,0.4128276638090928,0.0,0.0660245560583305,0.0350252524292981,0.3524255724873366,0.3778555917426505,0.0307410671113289,1.0,0.6214951770780192,0.3636197570765743,0.1665669190335123,0.9815418611900572,0.0,0.503901641683399,0.0193746520357033,0.0858951583658691,0.7232564829459438,0.01366484520812,0.0397177983718979,0.0365940048512877,0.0217606316467063,0.0024334605870882,0.2040017843642005,0.5350142100737486,0.4246202048281374,CCNc1nc(Cl)nc(N(CC)CC)n1,2,2.58740291,CCNc1nc(Cl)nc(N(CC)CC)n1
5447,0.9956560767878304,0.740340206196772,0.0188364773649517,0.3375955844704008,0.3577124487658724,0.0108623524961243,0.0111614614517657,6.257541731269304e-05,0.325184102465404,0.3773401841615426,9.134120781371808e-05,1.0,0.6276141312301894,0.3570086336489823,0.357988630050004,0.9490025599096664,0.0057740895981724,0.5112796711229283,0.017090210305131,0.0,0.9951920350398304,0.0144410045370474,0.0173576099188715,0.1155606170257646,0.0239506741958061,0.0052359735152472,0.0608287627516042,0.4132596934884965,0.1969726792266827,N#Cc1ccc(F)cc1C#N,0,4.018593516,N#Cc1ccc(F)cc1C#N
5900,0.3447267054712821,0.711622385820905,0.0,0.2975566629951705,0.2987411711330998,0.0,0.0660675988914083,6.257541731269304e-05,0.3544878623437216,0.3170928272763946,9.134120781371808e-05,1.0,0.5686047385017109,0.3574704809389246,0.3464552411567055,0.95084427541173,0.0,0.6262091408199897,0.0,0.0439456013476431,0.5762081953434318,0.0146520146520146,0.011613141528932,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.2040105686148243,0.7860827055207933,0.0,Clc1ccc(Cl)cc1,2,1.5866322119999998,Clc1ccc(Cl)cc1
6724,0.5741174019822355,0.7051250223705322,0.0060452503018666,0.3161061576368261,0.2985561108916494,0.0,0.0039929684649235,0.0380958025771906,0.3527273962298491,0.2285183597147267,0.0103079165089854,1.0,0.4834678753255075,0.3636356935550542,0.0948573660247206,0.9816847085355656,0.0,0.5431689341825037,0.0054848152870817,0.1145268778211588,0.7118601471682062,0.0063445084526332,0.0137063036714888,,,0.0121673029354414,0.017507125276258,0.5355636384279202,0.3224946449992293,CCN1CCNCC1,2,1.723584239,CCN1CCNCC1
12829,0.5799057161428658,0.7054392506328762,0.0232348225420138,0.2887538918039588,0.3848811190581802,0.0,0.0064717247609022,0.0310967002193459,0.3418143494230976,0.3050044137899417,0.0565618769293382,1.0,0.5602318131066806,0.3614698349661538,0.115786923813398,0.9707029374873392,0.0061200600423294,0.5405774550834868,0.0210807995546056,0.0286317194552897,0.8585609236285541,0.0063445084526332,0.0248529804443636,0.0286121186507239,,0.0,0.0348997716228108,0.4858983685735503,0.2780216453219608,NC(CCN1CCCCCC1)N=O,2,2.568837441,NC(CCN1CCCCCC1)N=O
7205,0.5815761594692492,0.9378655137928308,0.0280409350937271,0.0212423184780046,0.4543944154132924,0.0457574845886798,0.1429066608793919,0.0183970731864513,0.3472810326565709,0.4696886084097262,0.0205244918101572,0.866073733439165,0.8166941626190368,0.3574364302325635,0.2432143052027939,0.8269888320543647,0.0115556003608853,0.4502303165377507,0.0404913704854438,0.1047298919473396,0.9952014067179542,0.01366484520812,0.0569450008077808,0.0774002202400572,0.0239506741958061,0.0052359735152472,0.2040017901198851,0.4852853535131438,0.0663208463050941,CCOP(=S)(OCC)Oc1ccc([N+](=O)[O-])cc1Cl,0,4.512831093,CCOP(=S)(OCC)Oc1ccc([N+](=O)[O-])cc1Cl
5605,0.4394281746912256,0.7417082381636696,0.008008867950672,0.2603708886067928,0.4241870750715741,0.0126340903972739,0.0110723630007403,0.0052246875684245,0.3524273810673549,0.3317782650881694,0.0686389859456524,1.0,0.4309371199256104,0.3571784507503622,0.1352032304151124,0.949676666967585,0.0,0.6099185928146942,0.0072663924857671,0.0,0.7121836431682802,0.0115556796277628,0.0058472926380981,0.154908053258883,0.0666130185854964,0.0060459814369954,0.0347354019363825,0.4883121842429213,0.0,CCCC(C)C(c1ccc(O)cc1)C(C)C,2,2.064371279,CCCC(C)C(c1ccc(O)cc1)C(C)C
7792,0.5740466023911701,0.958333840958482,0.0417783408222648,0.2441152904726064,0.5304705113419698,0.0841510719292407,0.0095952139804411,0.0842790468719943,0.348886452029017,0.4429149303289171,0.1041074960934161,1.0,0.5707281581225498,0.3586006058402685,0.1551061752212799,0.9565792549753874,0.0231028002071654,0.4176684267494838,0.0379052100357392,0.1127480546034809,0.8568894735574646,0.0522299782642301,0.0500613747237697,0.1547417281836491,0.0857373072676354,0.0490521307512847,0.0348682401143125,0.4878635053576857,0.0484818232831779,C/C=C(/C)C(=O)O[C@H]1CCN2CC=C(COC(=O)[C@](O)([C@H](C)OC)C(C)(C)O)C12,1,3.573,CC=C(C)C(=O)OC1CCN2CC=C(COC(=O)C(O)(C(C)OC)C(C)(C)O)C12
10977,0.4423680722805476,0.7727773808607045,0.0171697777073972,0.1191951195893337,0.4461758735282649,0.0354438884111308,0.135664334304598,0.0247788652157956,0.3488472034336198,0.4344330588682677,9.134120781371808e-05,1.0,0.788379407873348,0.3570813861441733,0.3785297444241606,0.8490259047189789,0.0110023966142443,0.4100054806326294,0.0246655052890572,0.0,0.8565797435891421,0.0167837217366845,0.0473294018983631,,0.206053380450918,0.0034008645583099,0.2040281940917561,0.4879099460427722,0.0,COC(=O)c1c(Cl)c(Cl)c(C(=O)SC)c(Cl)c1Cl,2,2.023107733,COC(=O)c1c(Cl)c(Cl)c(C(=O)SC)c(Cl)c1Cl
11768,0.4423080323922546,0.739948065876316,0.0140659949721886,0.2839715913642578,0.4696664581352978,0.0353011962482369,0.0660274349102792,0.019454453114988,0.3490931539172856,0.4559906319117143,0.0686389859456524,1.0,0.5400129141848811,0.3572145683145559,0.1661208403358443,0.9497219913785536,0.0,0.3933280395508758,0.0127619834413893,0.0219728006738215,0.856542716598296,0.0161929921688284,0.0250225358027925,0.1398054589194216,0.0314766464483238,0.0052359735152472,0.2040017865644043,0.4879380021377415,0.0,Cc1cc(Cl)ccc1OCC(=O)OCCCCCC(C)C,2,2.650220072,Cc1cc(Cl)ccc1OCC(=O)OCCCCCC(C)C
12115,0.5743379184797319,0.7521562571012961,0.002565371444407,0.1187545838439061,0.4857947070977054,0.0,0.1356956287191666,0.0388204493833676,0.3524377796635777,0.3331052351982264,0.0312369534799633,1.0,0.558387410055233,0.3574195958933047,0.2107948231822149,0.8489330288124984,0.0,0.4941446336984305,0.0205025053429356,0.0928813725099418,0.7138238554273617,0.035421707009855,0.0275326004541727,0.2181424498293991,0.0628104440521866,0.0187328758866676,0.1745110572295001,0.535510379370545,0.121819388588024,CSc1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2,2,2.35783237,CSc1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2
12188,0.574948348523282,0.7400633475015616,0.0318731566341376,0.2695864617552415,0.4670226039043682,0.0604266848798909,0.0106992946446067,0.0483428472816756,0.3545078662090316,0.4390397896532046,0.0459694258768003,1.0,0.614543317818293,0.3574500583939181,0.1980965617176822,0.9509614528057596,0.0121174181933772,0.3858785197944743,0.0289183024730159,0.0,0.8540355429119965,0.0347796732800727,0.0384807151666936,0.1605285509170489,0.0618474377549015,0.0217672636436377,0.0347972134838838,0.4881472723856415,0.0607607804481269,O/C(=N\C1CC1)OCC(O)C1COc2ccccc2O1,2,2.269967237,OC(=NC1CC1)OCC(O)C1COc2ccccc2O1
8848,0.5736093563794002,0.7549325135586304,0.0195292860112037,0.2928123803538973,0.4650378731680348,0.0244962839219488,0.0661586596253488,0.0111961671869409,0.3491140379131446,0.4001436152672236,9.134120781371808e-05,1.0,0.7306516736392336,0.3572447950112414,0.3681302675403397,0.9497118493480522,0.0058633814946676,0.5603730722869714,0.0177187909699897,0.0468537340731906,0.8556472733995389,0.0336647883553467,0.0418632997005582,0.1686363886041982,0.1275086350751215,0.0097704595929938,0.2040281738431173,0.4880122790533545,0.0633747181491968,O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(Cl)cc(Cl)c1O,1,3.159720639,O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(Cl)cc(Cl)c1O
3503,0.4427797881767856,0.940982622769615,0.0135157069617371,0.0297595234665805,0.3570856179477237,0.0208265225705754,0.1360859465372375,0.0085720004606992,0.3457896678602567,0.4280839540913849,0.0073150520623366,1.0,0.8077755039167056,0.3574705831457448,0.3659730401883747,0.8460506184624143,0.0089837143566139,0.550321736167207,0.0152727142113108,0.0687056587714956,0.8550181797287638,0.0109890109890109,0.0297010186014334,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.2040311588444588,0.487991105698497,0.0,O=S(=O)(Cl)c1ccc(Cl)cc1,2,1.6960355230000002,O=S(=O)(Cl)c1ccc(Cl)cc1
11843,0.5737017812500322,0.7456271810176408,0.0224826302975118,0.2938935927971864,0.4270425366424512,0.047020697610018,0.0109129577021381,0.0267041231090102,0.349039899883671,0.4637839167181704,0.0093728216963434,1.0,0.6278189788561824,0.3572603709456758,0.2035089470702378,0.950064121303952,0.0122914522203351,0.462743252465165,0.0203983405470447,0.0308318529378149,0.8566556086571582,0.0188198835219952,0.0319914159250932,0.11085000041942,0.0456588129002588,0.0112819549522427,0.0348452291345893,0.4879220807642173,0.0723075502076832,CNC(=O)Oc1ccccc1C1OCCO1,0,3.95080866,CNC(=O)Oc1ccccc1C1OCCO1
5191,0.3451362308471186,0.7250394533602192,0.0,0.2549826573957939,0.2941487800783422,0.0,0.066162324926027,0.0228218258279273,0.3524213741348447,0.288601486493782,0.0159600610977008,1.0,0.6066022298048526,0.3620609484378945,0.289307257945642,0.9726408235930892,0.0,0.7235429196161074,0.0,0.0514471734594843,0.4425355947174167,0.0,0.0225895591312906,0.0365114503477506,0.0145070877644708,0.0,0.2040281663547095,0.7932359527551174,0.0,ClCC(Cl)C(Cl)CCl,1,2.94,ClCC(Cl)C(Cl)CCl
5696,0.5740799326692081,0.7293444247976306,0.0276014964666759,0.3181562626178519,0.4002274828068927,0.0252681807945478,0.0106955036370415,0.0369763886866273,0.3524258177424201,0.3197018953438397,9.134120781371808e-05,1.0,0.5973503266020802,0.3574221905308762,0.1552726803714579,0.9510015517203186,0.0,0.479478193655712,0.0250426536879725,0.1070253057093176,0.7128643863346553,0.0115556796277628,0.0245516635917103,0.090748093934562,0.0072535438822354,0.0060459814369954,0.0347445426118129,0.4882608549198957,0.1764819257581579,Nc1cccc(N(CCO)CCO)c1,1,2.9018745580000003,Nc1cccc(N(CCO)CCO)c1
1625,0.5742288481744178,0.7068829980144584,0.0012826857222035,0.2741775975096304,0.3388082184791351,0.0,0.0075294725710199,0.0258805895575799,0.3530588269633765,0.2148619355641996,0.0474637397507181,1.0,0.4251774624717829,0.3604732484067525,0.0948027826510588,0.9658456411329168,0.0,0.5309223295778466,0.001163772202367,0.0286317194552897,0.7117723650748542,0.0063445084526332,0.0066340932801812,0.0511884289605477,,0.0222143542724669,0.0175200506172885,0.5355400927852667,0.1248744874511548,CN(C)CC1CCCCC1,2,2.060107942,CN(C)CC1CCCCC1
1764,0.3445536031192426,0.9356482200855728,0.0,0.0230706690903283,0.4640584885693329,0.0,0.1359021240215115,0.0187495234158608,0.3524254269887912,,0.0966803785356799,1.0,0.5016115734702279,0.3591602407835732,0.1399362243340435,0.8450119637239658,0.0072086322140487,,0.0101434959860634,0.0,0.574648030921415,0.0109890109890109,0.0204208939723639,0.0858189367656642,0.0072535438822354,0.0408966306632415,0.2040017940258796,0.7888405263514342,0.0,CCCC[PH](CCCC)(CCCC)Cc1ccc(Cl)s1,1,2.866951729,CCCC[PH](CCCC)(CCCC)Cc1ccc(Cl)s1
11186,0.5746312853547904,0.7372573920237792,0.0602941467566658,0.2859321241193479,0.56810151724605,0.1180511665951736,0.0067335078909336,0.1228679479940381,0.3488700814125945,0.5453756231519237,0.0409576424125007,1.0,0.6499312108208503,0.3612974853214193,0.1701823840894404,0.9698215658546506,0.0490348039313334,0.4412055370607464,0.0547044772902785,0.0572634389105794,0.8581808141783098,0.0333500714273318,0.091102830310064,0.1847870284540267,0.0542375702594772,0.0108827665865919,0.034924045166078,0.4877630658890504,0.1539039144272861,CC(C)COC(=O)OCN1C(=O)CN(CCN2CC(=O)N(COC(=O)OCC(C)C)C(=O)C2)CC1=O,3,1.836351126,CC(C)COC(=O)OCN1C(=O)CN(CCN2CC(=O)N(COC(=O)OCC(C)C)C(=O)C2)CC1=O
8262,0.5742303949566512,0.7264969677268298,0.0012826857222035,0.1190604976989538,0.269368765127937,0.0,0.1360122589810753,0.029956019970645,0.3489608761177916,0.2845386511106861,9.134120781371808e-05,1.0,0.6203426294831259,0.366925160051751,0.1768552439677752,0.8434062879482135,0.0,0.4803385137570787,0.0217776261202205,0.0616637058756298,0.7127162145016898,0.0,0.018193833353276,,,0.0,0.1745258702128678,0.5355400705413644,0.174796649288298,CSC(=S)N(C)C,1,3.338768061,CSC(=S)N(C)C
3647,0.4404134379872881,0.9356418447367868,0.0109622122369801,0.0270382114779387,0.3974153363667593,0.0328512176329117,0.6409655437042592,0.0348147152773604,0.3524254054127892,0.5147962806416755,0.0491341348384037,1.0,0.5923782740245808,0.3627442453512965,0.1401181751638135,0.4909026939966304,0.00873915549145,0.4864305355519289,0.0238824733751189,0.1131519618702685,0.8539496616387251,0.0,0.0329007805595848,,,0.0,0.1744982664649566,0.4882797866118582,0.0,CCO[Si](CCCS)(OCC)OCC,3,1.5914527630000002,CCO[Si](CCCS)(OCC)OCC
7310,0.5748923861356559,0.7592628789919323,0.0262237969872721,0.09489526748263,0.4959654568635747,0.0252681807945478,0.1390724693301485,0.0204632583751212,0.3524454746090387,0.3634150562558116,0.05485507271145,1.0,0.7368592481546927,0.3578719300708025,0.2524260995770639,0.8350370597130276,0.0,0.5360010604559813,0.0419676370754835,0.1532315424442235,0.7156162152470109,0.0333500714273318,0.0500371442409742,0.1673199037417133,0.1048788552505117,0.0070247956250888,0.2040105887966795,0.4882607458255291,0.1043407210810462,Cc1ncc(CSSCc2cnc(C)c(O)c2CCl)c(CCl)c1O,2,1.974385292,Cc1ncc(CSSCc2cnc(C)c(O)c2CCl)c(CCl)c1O
6440,0.5742068164329013,0.936118666938544,0.0162829826401947,0.2375528678290962,0.4341551685070484,0.0118621935246749,0.0665653149545284,0.0166091530386549,0.3417577405284409,0.3926215281014573,0.0147856943966936,1.0,0.7834027294026711,0.3574460440302847,0.3485133823451596,0.950766626540917,0.0098844765729042,0.5649121701327449,0.0147734415689373,0.024880933399369,0.8546121314817576,0.0161929921688284,0.0474344417986889,0.0901075923262934,0.0349164124699611,0.0052359735152472,0.2040426471509298,0.48802083230935,0.1465943494295596,O=CNC(Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl,2,2.12895858,O=CNC(Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl
12626,0.5764970392525022,0.7691171068806807,0.0136067618123874,0.3180115932596467,0.4164072117942426,0.0,0.0095757798080649,0.009549401089319,0.3491080973159639,0.4140386999963827,0.0402155468199098,1.0,0.5718786155655258,0.3584528010915058,0.1996255723634331,0.9563545974741512,0.0,0.46620311042429,0.0123453242578258,0.074157852501456,0.855688414953309,0.0295822968370613,0.020059558547918,0.0959207964928971,0.071686106072974,0.0074038887300405,0.0348054040703185,0.4880199000518562,0.1774170114929134,CCc1c(C)nc2cccc(C)n2c1=O,2,2.46705447,CCc1c(C)nc2cccc(C)n2c1=O
5164,0.4394237377837346,0.7399267629691869,0.008008867950672,0.2809900405082078,0.3605433610111396,0.0126340903972739,0.0112338991604324,0.0113950958760366,0.3548454465108753,0.2914451945005403,0.0375217126358162,1.0,0.4710602384416982,0.3570062126989932,0.1856911349071873,0.9488696280450968,0.0,0.5862645573406879,0.0072663924857671,0.0,0.7113021617425619,0.0248015434555316,0.0058764119941893,0.1370634694369293,0.0239506741958061,0.0171531585732289,0.0347353353125431,0.4883122742783329,0.0,OC1CCc2ccccc2C1,2,2.122,OC1CCc2ccccc2C1
7461,0.5744903542506441,0.9377980911112004,0.008008867950672,0.2510218975374235,0.4903730690591787,0.0237255842306579,0.0110605131334522,0.0362205017689602,0.3524658694710767,0.3456672893713217,0.0958527820724832,1.0,0.45388113251237,0.3571966151903647,0.1262142240236985,0.9497914692160828,0.0055595223406923,0.5241810420107197,0.0072663924857671,0.0280895348853616,0.7121784949760815,0.0089724899003046,0.0135002782752821,0.1361132317624639,0.0072535438822354,0.0291956522927966,0.0347353974302044,0.4883121293611434,0.0615622155118899,CC[N+](CC)(CC)CCC(O)(c1ccccc1)C1CCCCC1,2,2.461750839,CC[N+](CC)(CC)CCC(O)(c1ccccc1)C1CCCCC1
6663,0.5732555151523415,0.7458524195888642,0.0207129990696569,0.303644233457389,0.4228439902939086,0.0235816948864559,0.0109253559871651,0.0127128531765052,0.3473531703177243,0.3866681502624341,0.0482058353433089,1.0,0.5423110569309175,0.3572521015504955,0.1601402095404397,0.9500167365305362,0.0058633814946676,0.3810606493081201,0.0187927659345198,0.0,0.8556596667311861,0.0094099417609976,0.0181256486802504,0.1047029858151132,0.0345428495674741,0.0060459814369954,0.0348069077376788,0.4880099359093394,0.0669029299783206,CCCCCCOc1ccccc1C(N)=O,3,1.469920151,CCCCCCOc1ccccc1C(N)=O
5132,0.5741390662502643,0.7482552465961549,0.0246639878065678,0.2606429681254008,0.4864028418308067,0.0479352866455109,0.0110045294790074,0.0607418366893351,0.3491444330474272,0.4080233068031799,0.0726240029423552,1.0,0.5764028321536766,0.3572155338495866,0.1901447835468668,0.9498888794639236,0.0058740282821991,0.4129365340399699,0.0223774716689714,0.1090422417162523,0.8565671324716283,0.1470709725613196,0.0323272265931889,0.2049823225075828,0.1401111639669332,0.1274016841698901,0.0348432729327436,0.4879313171237948,0.0613244652721858,CN1[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21,2,2.059,CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12
10737,0.439421894958472,0.7042267289127924,0.008008867950672,0.2664873505189012,0.2393144360165433,0.0126340903972739,0.0660761559329625,0.0232831109144079,0.3524658694710766,0.2872460202373953,0.0080257011527572,1.0,0.6739850956327992,0.362717338888969,0.2048237624679208,0.9760049258315804,0.0,0.7007720876222818,0.0072663924857671,0.0257235867297421,0.7110141862302464,0.0,0.0167948324607754,0.0258174941318504,,0.0,0.2040105845648975,0.4883123179435723,0.0,OCC(Cl)CCl,1,3.1563000660000005,OCC(Cl)CCl
2508,0.5744073939535526,0.7274176175119373,0.002565371444407,0.0280538627626547,0.3950430093261551,0.0,0.2095143972321149,0.0596744147614924,0.348867658486356,,0.0085191215579214,1.0,0.7071613482704207,0.3668407362520756,0.2195629579249582,0.7529703963525741,0.012246891788147,,0.043555252240441,0.0,0.7129064579785953,0.0,0.0444808686370634,,0.0036267719411177,0.0,0.5475372694111174,0.5354932399279487,0.1763754598151676,CN(C)C(=S)S[As](C)SC(=S)N(C)C,1,3.519,CN(C)C(=S)S[As](C)SC(=S)N(C)C
2727,0.4394250369370456,0.9377184124687054,0.008008867950672,0.2435483410129713,0.5268360814171282,0.0126340903972739,0.0111003735287827,0.0113950958760366,0.3490994328970589,0.2867088940260208,0.1541838515091502,1.0,0.4093706144054425,0.3573509415563982,0.1303950710373839,0.9505552314331226,0.0,0.5909380707143651,0.0072663924857671,0.0,0.711303441878781,0.0706185412242019,0.0058568588084262,0.3361863375759045,0.0924040652758439,0.0727186811885238,0.0347353771778357,0.4883121311606385,0.0,C=C1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)CCCC(C)C,0,3.961814188,C=C1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)CCCC(C)C
8538,0.6090260337605156,0.7612558579745533,0.0617945723391199,0.1122151620453291,0.528682379150442,0.0482206709712987,0.1359758788297346,0.0820616691600214,0.3472420534988549,0.4423356622989441,0.0329971126375944,1.0,0.8280462745967315,0.3587595510164534,0.294067148186364,0.8441245979843855,0.0289828823135057,0.5287133562286281,0.0843842603401518,0.0503346741482759,0.8560108730062699,0.0977294203112142,0.0982316778899263,0.1190775697767336,0.1345250219479284,0.0994474647173863,0.1745290608936979,0.4879008664259245,0.3670689957866108,O=C(Cn1cnnn1)NC1C(=O)N2C(C(=O)O)=C(CSc3nncs3)CSC12,3,1.6438945980000002,O=C(Cn1cnnn1)NC1C(=O)N2C(C(=O)O)=C(CSc3nncs3)CSC12
9023,0.4401414719898886,0.7107767147609522,0.0086145806528236,0.2838972352825711,0.3598800864416779,0.023439002723562,0.0106777754356481,0.019590580006277,0.619133704575298,0.3501441100745002,0.0090982735100735,1.0,0.5286706772879272,0.3574631226566089,0.2036746680575555,0.9510662331688724,0.0,0.3832057930347444,0.0078159515813293,0.0,0.8536955407750738,0.0167050473711174,0.012948305760685,0.0748131023621866,0.0048356959214902,0.0122172715355769,0.0347633119950208,0.4881905253715051,0.0,c1ccc(OCC2CO2)cc1,2,1.627968365,c1ccc(OCC2CO2)cc1
6618,0.5736160398840144,0.7415298712672554,0.0255864130327203,0.1177354819811348,0.4830692768041449,0.0471633897729119,0.1356453356930202,0.0246878920607713,0.3489148250715416,0.39773855379215,0.0566946702564209,1.0,0.6261269670125605,0.3572265859624162,0.1943856147682446,0.849366729921576,0.005211012852749,0.3805573757015099,0.0323018623947127,0.0,0.8558811421697082,0.0370472378935159,0.0383784899633735,0.1551585912619427,0.0864221695984312,0.0305629916253009,0.1745017003550307,0.4879716413151723,0.0563834782903214,CCCCCOc1ccc(C2SC(=O)NC2=O)cc1OCC,2,1.873270919,CCCCCOc1ccc(C2SC(=O)NC2=O)cc1OCC
8397,0.5740883478668002,0.706956489905376,0.0150636394227914,0.2702369518230182,0.238286411496581,0.0,0.1358644331483131,0.0118466577262132,0.3473440797742158,0.3087991363210185,0.0103079165089854,1.0,0.6276141312301894,0.3637046712488594,0.1417792511877362,0.8453272000720257,0.0,0.6399296320167926,0.0251935130475386,0.0286317194552897,0.5846725077999412,0.0,0.0173247800540758,0.0064543735329626,,0.0,0.1745121528475304,0.5356563169404389,0.3690405125150512,CCNC(N)=S,1,3.0177760160000004,CCNC(N)=S
1567,0.5815808787802832,0.937864381487392,0.0291494289277301,0.0208935514134252,0.4274112176570785,0.0345652543005936,0.1429083828646156,0.0121638630810325,0.3473227646671776,0.433897768058008,0.0098403691026644,0.8878447505917026,0.8349666269618383,0.3572407841513199,0.2639652512104134,0.827024752731847,0.0114799567110164,0.4389392287032896,0.0414970995492178,0.0774165134533735,0.9952012084636922,0.0280821380245921,0.051226493374168,0.0966308864047853,0.0239506741958061,0.0138395559296488,0.17483463974745,0.4852863467726204,0.1522890446726598,CNP1(=S)OCc2cc([N+](=O)[O-])ccc2O1,1,3.318415639,CNP1(=S)OCc2cc([N+](=O)[O-])ccc2O1
609,0.4422713733152472,0.7089161983485595,0.0104119242265286,0.2954234565772232,0.4481227418099961,0.0235816948864559,0.0072685840357453,0.0122672651412479,0.3491046441870069,0.3898023769265773,0.1534417559165593,1.0,0.4346740174995199,0.360947710412127,0.1021585121310915,0.9681393437354874,0.0,0.411058897270966,0.0094466694204486,0.0280895348853616,0.8565469286932278,0.0,0.0122084673681311,0.0485408296211909,0.0072535438822354,0.0,0.0348393168018958,0.4879542788342871,0.0,CCCCCCCCCCCCCC(=O)OC(C)C,2,1.874230265,CCCCCCCCCCCCCC(=O)OC(C)C
801,0.5736908645865204,0.7051250223705322,0.004762564579663,0.279197192993326,0.2985561108916494,0.0,0.0071580464645371,0.0132945681030514,0.3527273962298491,0.214962143345455,0.0563790003980231,1.0,0.4369034897228574,0.3607889761138395,0.0948114843483092,0.967421374926985,0.0,0.6493614494331847,0.0043210430847147,0.0264315859727644,0.5703422950433272,0.0063445084526332,0.0062485226820605,0.0392661070671372,,0.0222143542724669,0.0174680644710207,0.5356695598219658,0.1470210461127093,CNC1CCCCC1,1,2.436861432,CNC1CCCCC1
1024,0.4428093109366651,0.9378580842332976,0.0177200657178487,0.0307413237839854,0.3533619471592325,0.0448711045117825,0.1357304217734802,0.020098969839341,0.3516160989151147,0.5244609843885426,0.0307410671113289,0.8527475824098256,0.6009851682167826,0.3637467115164953,0.1227953989022327,0.8698223646367395,0.007764696462892,0.5506357944492173,0.0196009410750525,0.0,0.8550265948179201,0.0,0.0323803803864176,,,0.0,0.165082186535767,0.4881071492502251,0.0,CCOP(=O)(OCC)OCC,2,2.119778341,CCOP(=O)(OCC)OCC
27,0.5737826758917037,0.4710115853319995,0.004762564579663,0.4708619926907487,0.0971598494714073,0.0,0.0002059561638442,0.0143113477691795,0.3489240652223701,0.1548118687842622,9.134120781371808e-05,1.0,0.4507770476196715,0.3670906077844613,0.0474814469402334,0.9989584454257244,0.0,0.6515151509804762,0.0043210430847147,0.0,0.5694956125075026,0.0,0.0056720878054444,,,0.0,0.0174767809283917,0.5356471220620802,0.3558884023125395,CNC,2,1.810176651,CNC
5956,0.5751715197219573,0.715465090597589,0.0164136265563451,0.2701699442881182,0.3207102610655415,0.0118621935246749,0.1358644331978622,0.0169759979258268,0.3489077710510237,0.3599577581325447,0.0197823962175663,1.0,0.7659588980118214,0.3616086400717557,0.2464687409053629,0.845330311705519,0.0,0.5412731950554998,0.0264183473716348,0.0249872344322208,0.8556416898027835,0.0179449798006093,0.0246598668630297,0.0268512759476997,0.0217606316467063,0.0043017912072007,0.1745121541170393,0.4880208389899571,0.2729082055064863,CC1=NC(=S)NC(=O)C1,2,1.976756414,CC1=NC(=S)NC(=O)C1
5244,0.6153153992341556,0.7291441063366134,0.0322057047843385,0.2830684009096221,0.3573789360756587,0.0128832962891735,0.0072057259886312,0.0172079730346698,0.3413741625250257,0.2983620841374655,0.0469045206894423,1.0,0.6589276956377669,0.3606790672211411,0.171970451169594,0.9670925679720768,0.0,0.591018062852793,0.0292200211921481,0.0214875453274876,0.855695122469119,0.0103605389184842,0.0305036852973528,0.0554854058182344,0.0145070877644708,0.0157079205457417,0.0347619232474376,0.4877001236941788,0.423330692274044,[N-]=[N+]=NC1CCCC/C1=N\O,2,2.139,[N-]=[N+]=NC1CCCCC1=NO
12570,0.5740832383987924,0.7360107122690984,0.0115837605653318,0.1140150309851672,0.4033479071849067,0.0,0.1358735315869147,0.0248638098914518,0.3527267236097862,0.3017564955683232,0.0374300409808614,1.0,0.5466225998117162,0.3591078617736635,0.1597593931065957,0.8450333388143466,0.0,0.5469941462515089,0.0206533647025017,0.0499680536947209,0.7121009233077634,0.0145902112202397,0.019826281371542,0.0928106571013377,0.0145070877644708,0.0320167343437812,0.1745125483065683,0.535572075071006,0.1768293791097158,NCC(c1cccs1)N1CCCCC1,2,2.151793107,NCC(c1cccs1)N1CCCCC1
6075,0.576965839034959,0.7285680646252918,0.0198301629090045,0.3602260176005616,0.2941487800783423,0.0235816948864559,0.0090218861024755,0.013284044807376,0.3253071086666142,0.4382596554261931,9.134120781371808e-05,1.0,0.6860345029811532,0.3588713731562453,0.2343179098463249,0.958131606034543,0.0059250464290919,0.4106198214644944,0.0179917745730141,0.0,0.85652051555816,0.0,0.0173761047024848,0.0182557251738753,0.0145070877644708,0.0,0.034840591926366,0.4879504856342145,0.1321712283704127,C=C(C#N)C(=O)OC,2,1.6512623780000002,C=C(C#N)C(=O)OC
12317,0.5740638615697928,0.7434041326286238,0.0147983926839406,0.2970219432894723,0.4159404733124529,0.0237243870493498,0.0660690414709712,0.0120055346543455,0.3489039719427134,0.3675805672415463,0.0190403006249754,1.0,0.7304200660927515,0.3574456234268848,0.3145130656112678,0.95076878897796,0.0,0.5301848686628067,0.0134264830013828,0.1001246711183664,0.8558425166494293,0.0405512131570778,0.0307872008953284,0.1397092777802805,0.054971583141072,0.0212541862288677,0.2040105744926196,0.487971618269897,0.0919443233652622,O=C1CCC(=O)N1c1cc(Cl)cc(Cl)c1,2,2.43813685,O=C1CCC(=O)N1c1cc(Cl)cc(Cl)c1
4101,0.5960825916436121,0.7741600032392719,0.0320354718026881,0.3069118387674416,0.5767742244191797,0.058740198971799,0.0112953425510948,0.0371239498520043,0.3488739615354708,0.4512866293257689,0.038731355634728,1.0,0.5864436203247213,0.3572333467955742,0.2184187740557472,0.9498485629890984,0.0059250464290919,0.376660274921481,0.0290655699430685,0.0,0.8567669735409504,0.0662689077238387,0.0531038887496667,0.3919114197356573,0.1845909071699746,0.03222897529192,0.0348542963359412,0.4879033051084366,0.0778729391758617,CCCCc1c(OC(=O)c2cc(OC)c(OC)c(OC)c2)n(-c2ccccc2)n(-c2ccccc2)c1=O,2,2.224072713,CCCCc1c(OC(=O)c2cc(OC)c(OC)c(OC)c2)n(-c2ccccc2)n(-c2ccccc2)c1=O
12234,0.6089655468123978,0.7647405999752719,0.0398978602110097,0.3097175957069542,0.5676192020919296,0.0,0.0119633613188926,0.0539383844398475,0.352425573401982,0.3930044821943038,0.0591645062370716,1.0,0.5624692251771237,0.3565303747621161,0.2133672408276452,0.946556643211924,0.0,0.4844629131309964,0.0361990625168369,0.1340304714548231,0.736504992736219,0.0570032261235008,0.0619535757614444,0.3856539621989938,0.135836931736086,0.0225693006450814,0.0195487660693854,0.5229658383791067,0.3331888642605159,CCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(N(CC)CC)nc2ncnn12,1,3.1927356010000003,CCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(N(CC)CC)nc2ncnn12
4877,0.5747616792861947,0.7628956227730405,0.0111878699103307,0.2564767384814004,0.4977058285597125,0.011719501361781,0.0117471810994356,0.0365808373599204,0.3524455166778784,0.3607947264266972,0.065853480106604,1.0,0.5127173950789335,0.3566187105471272,0.176167844548725,0.9469769690452048,0.0,0.3751544014024609,0.0101506797650904,0.1821916262142409,0.8535879499027651,0.0866749521117016,0.0209714328529643,0.3401606161489532,0.1937913912868882,0.0526512139142707,0.0347571989145231,0.4882211189627632,0.1198902284940249,CCC1CC2CC3c4[nH]c5ccc(OC)cc5c4CCN(C2)C13,1,2.808932035,CCC1CC2CC3c4[nH]c5ccc(OC)cc5c4CCN(C2)C13
9850,0.5740451320739812,0.9377536036299986,0.0197034778994041,0.2625210611003137,0.5044371288159059,0.0362157852837298,0.0114756834082876,0.0427390015995629,0.3491098436679038,0.4018327920331747,0.0382638082284071,1.0,0.5324216311176804,0.3569716357030097,0.1789843630752135,0.9486833489327944,0.0114845687697843,0.4121283639855312,0.0178768341085828,0.0286317194552897,0.8565197202265927,0.0089724899003046,0.0254467591219038,0.1703129355141988,0.016606469981961,0.0139625960406593,0.0348409577031634,0.4879418378252689,0.0526481862853738,CCN(CC)CCOC(=O)CC(O)(c1ccccc1)c1ccccc1,2,2.169716409,CCN(CC)CCOC(=O)CC(O)(c1ccccc1)c1ccccc1
13020,0.5732463461698696,0.7396473739357826,0.036730734971001,0.2855895883396336,0.4116108180482566,0.0488498756810038,0.0109672219273391,0.029715875619405,0.3490060589566397,0.4118946239012479,0.0184810815636996,1.0,0.630185727142897,0.3572198312109375,0.1904693895774039,0.9498355305135392,0.0119220905913562,0.4070844940825722,0.0333255509060541,0.0,0.8565175674838428,0.0161929921688284,0.0293199539127434,0.1218629925191683,0.0534730385728846,0.0052359735152472,0.0348440916963484,0.487929160539985,0.0729688077851243,COC(=O)[C@@H](N)Cc1ccc(O)c(O)c1,2,1.625758866,COC(=O)C(N)Cc1ccc(O)c(O)c1
12731,0.5732579918741705,0.7460305210544815,0.0311249232961855,0.3109218025505822,0.4345970091047135,0.0471633897729119,0.0109212505735617,0.0189352202087238,0.3472632743866717,0.4684539592382847,0.0292568759261472,1.0,0.6134713184490088,0.357254389260047,0.1933146169834907,0.9500152090102366,0.011973108738249,0.4148421885461522,0.0282394353549684,0.0,0.8568963359618263,0.0094099417609976,0.0303765062067108,0.1128068218577612,0.0456588129002588,0.0060459814369954,0.0348578943956543,0.487863084903438,0.0625777706617667,CCCCOC(=O)c1ccccc1OC(N)=O,2,1.977275365,CCCCOC(=O)c1ccccc1OC(N)=O
12527,0.5736068249085424,0.7157015132203025,0.0195292860112037,0.3216866418347286,0.4221267677543232,0.0244962839219488,0.0112656194174242,0.0244909616704864,0.3491271696137337,0.3402017469858666,0.0197823962175663,1.0,0.553496149241962,0.3570083443492991,0.1784610791621269,0.9488810458899682,0.0,0.5505017470812921,0.0177187909699897,0.0567212543406513,0.8556420269082751,0.0063445084526332,0.0179608893998015,0.121133805609655,0.017271424783737,0.0069812980203296,0.0348063946881997,0.4880122769429824,0.0762582525937285,CC(=Cc1ccccc1)CC(=O)NCCO,2,2.202704246,CC(=Cc1ccccc1)CC(=O)NCCO
4936,0.4403236658306373,0.9363790088770678,0.0109622122369801,0.2526576897543018,0.541769304844692,0.035158504085343,0.0118176751796315,0.019590580006277,0.3417661194399018,0.3698965491521019,0.0462540967518062,1.0,0.4838791854563805,0.3568895824745047,0.2111046853745918,0.9482546954759448,0.0055595223406923,0.3753793836545047,0.0099459420628221,0.1026564339470801,0.8541218229113654,0.0422818729152641,0.0197794207719725,0.3801072977050463,0.145213076251479,0.0219656453513169,0.0347738059647147,0.488177393577926,0.0,C=CCOc1ccc([C@@H]2c3ccc(OC)cc3OC(C)(C)[C@H]2c2ccccc2)cc1,2,2.903652034,C=CCOc1ccc(C2c3ccc(OC)cc3OC(C)(C)C2c2ccccc2)cc1
12040,0.5732472625984022,0.7395582912602582,0.0139551455887883,0.2954249371874055,0.3566966470951285,0.011719501361781,0.0106930549745221,0.0062329837249247,0.3529491530303429,0.351352720447695,0.0295314241124171,1.0,0.5423743605900272,0.3574337453091094,0.162199405706802,0.9509741488027824,0.0,0.3834785615335178,0.0126614105350119,0.0,0.8537187599423258,0.0125062767852494,0.0123944596927618,0.064841172515822,0.0239506741958061,0.0060459814369954,0.034752650347335,0.4882403508411499,0.1002950520196774,CC(C)Oc1ccccc1N,2,2.255298355,CC(C)Oc1ccccc1N
7588,0.5740540545138264,0.7429805111663543,0.0190027514400522,0.2981304154621328,0.5203753606467646,0.047020697610018,0.0660275557138787,0.0519512653959314,0.3491226100051685,0.3871138781072888,9.134120781371808e-05,1.0,0.6105661954864532,0.3566329289555625,0.2237903639906632,0.9469871290762754,0.0,0.3761510475268678,0.0172410696646971,0.1058173515943765,0.8557003788133889,0.028648806663344,0.0383597125332413,0.307814722539721,0.0963777602925205,0.0212165161981425,0.2040017889705253,0.4879982340184158,0.0509149986463519,COc1ccc(/C(=C\C(=O)N2CCOCC2)c2ccc(Cl)cc2)cc1OC,2,1.997613745,COc1ccc(C(=CC(=O)N2CCOCC2)c2ccc(Cl)cc2)cc1OC
13179,0.4423053906480341,0.7078164782650223,0.0104119242265286,0.3006326413793884,0.3930560110561135,0.0235816948864559,0.0088620059152393,0.013284044807376,0.3490241476754827,0.3896187414196711,0.0766292744690516,1.0,0.4653488765389402,0.3591557409927017,0.1188102230335739,0.9593846839804436,0.0,0.4054717477912721,0.0094466694204486,0.0280895348853616,0.8565146036588086,0.0,0.0118535798054925,0.0280140018283259,,0.0,0.0348406128150698,0.48795047680239,0.0,C/C=C/CCCCCCCC(=O)OC,2,1.82,CC=CCCCCCCCC(=O)OC
6173,0.4438771339338176,0.9413737882681616,0.0430491498248183,0.0320240686908774,0.5342701206400815,0.0641810172885227,0.1359581358909267,0.0262860389827854,0.3449565405340709,0.4552473616592293,0.0240132426254404,1.0,0.6354854841829765,0.3557612770645103,0.2869312732051043,0.8461019833568052,0.0200862138970232,0.5564743076251133,0.0450782133941559,0.0,0.8553404253952306,0.0467260642932366,0.0479538660938249,0.4017776316375571,0.1217383427233368,0.020943894060989,0.1745610798655418,0.4878236837962288,0.0,O=S(=O)(O)c1ccc2c(Cc3cccc4cc(S(=O)(=O)O)ccc34)cccc2c1,2,2.052154054,O=S(=O)(O)c1ccc2c(Cc3cccc4cc(S(=O)(=O)O)ccc34)cccc2c1
5422,0.3445409184788555,0.7106917337773564,0.0,0.2919504554408125,0.2985561108916494,0.0,0.0660244162130256,6.257541731269304e-05,0.3527269728762421,0.2902148521305057,0.0087677967453481,1.0,0.5014019070201389,0.3572763783940593,0.2428284652221077,0.9501732144889896,0.0,0.6070519348955055,0.0,0.0257235867297421,0.575304369543684,0.0063445084526332,0.0057356189949836,0.0511884289605477,,0.0069812980203296,0.2040017804294239,0.7858555644128697,0.0,ClCc1ccccc1,2,2.240851266,ClCc1ccccc1
6773,0.574970936507172,0.9423415429511331,0.0472733031136799,0.0312173942125254,0.5430667120791811,0.0798521058681622,0.135912873403072,0.0567115709007307,0.3467206008723285,0.4411557881992521,0.0481813532670236,1.0,0.6663258191232382,0.3572631523896915,0.2178109590227221,0.8463985234178045,0.0394105053106543,0.4128996014882514,0.0459007560927425,0.0757997989324356,0.8570513212113381,0.0848463258550848,0.0638722838755638,0.1678977263089727,0.1800759117658069,0.0560970617517413,0.1745499643943136,0.487863526741119,0.0848085625689116,CCOC(=O)C1=C(C)N=C(C)C(C(=O)OCCN2C(=O)c3ccccc3S2(=O)=O)C1C,3,1.748669555,CCOC(=O)C1=C(C)N=C(C)C(C(=O)OCCN2C(=O)c3ccccc3S2(=O)=O)C1C
12396,0.5755040569230083,0.9356425846146236,0.0133098438211365,0.2537936983673918,0.4660531947831119,0.011719501361781,0.0109581657186698,0.0258725069857828,0.3524300340772195,0.3361670316396984,0.0586969588307505,1.0,0.5115479428393702,0.3572462276398498,0.1505733633104074,0.9500429579156024,0.0,0.506796805124271,0.0120759325443149,0.1098562105138165,0.8533600883101717,0.0178157630225504,0.0202099561914221,0.1295311502719572,0.0345428495674741,0.0130649494880503,0.0347526028153758,0.4882402670805903,0.1281391407454425,CCOC(C1=NCC(CC)(CC)CN1)c1ccccc1,1,3.04045676,CCOC(C1=NCC(CC)(CC)CN1)c1ccccc1
6933,0.4399137789093255,0.7287429745668541,0.00365407074566,0.2270819732859385,0.4795393115641132,0.011719501361781,0.2091794568464193,0.0121294814454369,0.3524254231373485,0.3058659641740231,0.1148017414896449,1.0,0.4610387094286975,0.3570588982715956,0.1422170338194228,0.9491183693376044,0.0,0.5004679731361984,0.0033153140209407,0.0522213511292172,0.8533591426726719,0.0094099417609976,0.0124500985939653,0.1604003266834203,0.0190096627068851,0.0060459814369954,0.5908965433663542,0.4882403535638914,0.0,CCCCCCCCc1ccc(C(CBr)OCCCC)cc1,1,3.169541598,CCCCCCCCc1ccc(C(CBr)OCCCC)cc1
787,0.4413997072006357,0.937148211665588,0.0067578534808685,0.2577152741666375,0.4581871766418128,0.0118621935246749,0.0118618386167106,0.0059087712177403,0.3472740998064106,0.3295911064830626,0.105794809187385,1.0,0.4317970950401121,0.3565400984666572,0.1517704579728548,0.9465736835626436,0.0,0.5256239059983494,0.0061313553995079,0.024338748829441,0.8556420875974459,0.0309895835025933,0.0056928049533609,0.1348405765910827,0.0737783374074686,0.0113362151943665,0.0348050721536954,0.4880211187038471,0.0,CCc1cc2c(cc1C(C)=O)C(C)(C)CCC2(C)C,1,2.997327565,CCc1cc2c(cc1C(C)=O)C(C)(C)CCC2(C)C
4361,0.5742365687104958,0.9391018224024026,0.0310497040717353,0.2639878298684924,0.4696187568786012,0.0363584774466237,0.0114533713791556,0.017292930623546,0.3489184447623251,0.4125716632872503,0.0082645062625279,1.0,0.6286337819742953,0.3569675504315685,0.261264373660608,0.948676127320138,0.0173476362756684,0.5621774189910204,0.0281711894542123,0.0,0.8558310963023621,0.054125274781268,0.031049835912099,0.1841977667840679,0.0479096212827674,0.0253825971420618,0.034817258879331,0.4879712929885947,0.1261537081550152,O=C1NC(=O)C(c2ccccc2)(c2ccc(O)cc2)N1,3,1.553514084,O=C1NC(=O)C(c2ccccc2)(c2ccc(O)cc2)N1
8473,0.5769660073617036,0.74642073977812,0.0094182386824758,0.2273629021073588,0.4269758181572797,0.0,0.2091794205869985,6.257541731269304e-05,0.3253638535294569,0.3432098128667905,0.0079563511974523,1.0,0.5349022331268682,0.356533874123875,0.2969947248560631,0.9465788173003516,0.0,0.5131635170764162,0.0085451051525655,0.0233178474462912,0.7231000954557955,0.0188198835219952,0.0115470419560195,0.2095008195573316,0.0391923478606474,0.012091962873991,0.5908965425902368,0.534878764991748,0.0680458001056008,N#Cc1ccccc1-c1ccc(CBr)cc1,2,1.995309769,N#Cc1ccccc1-c1ccc(CBr)cc1
6881,0.6089615468262897,0.7599476125483733,0.0386151744888061,0.3113590668396536,0.5409073957396262,0.0,0.0119527273734162,0.0407063917541088,0.3527067517568752,0.3881445058594858,0.038731355634728,1.0,0.5739773420223719,0.3565304602293316,0.2465552821652513,0.9465568973280156,0.0,0.4982552947586474,0.0350352903144699,0.0795379690333354,0.7364556724245155,0.0581864070523996,0.0546326145575722,0.34202735180137,0.1046207486088583,0.0229901931075818,0.0195484600643965,0.5229658383791046,0.3427858414037338,CCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)cnc2ncnn12,1,3.121075931,CCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)cnc2ncnn12
7110,0.574685489354074,0.7071283162627429,0.021104930818108,0.2753903523033266,0.3670889997460329,0.0243535917590549,0.0072258792938985,0.0180535138648581,0.3473116363020418,0.4542955835565072,0.0584224106444807,1.0,0.5322329146507105,0.3607715254296795,0.1074335840786135,0.9672672546615624,0.0060386978745332,0.4283606420800274,0.0191483629963542,0.0,0.8536072814413335,0.0,0.0176997476945423,0.0543052532032471,0.0048356959214902,0.0,0.0347782455887848,0.4882159505102014,0.0881776081960218,CCCCC(CC)COC(=N)O,2,1.7399643130000002,CCCCC(CC)COC(=N)O
2437,0.4426526127886765,0.7390254461846892,0.0455511787644252,0.272741037673551,0.3356353979242673,0.0742607486384455,0.0058860916379216,0.0451204034696305,0.3468428761923249,0.464333020679634,0.0181052058123334,1.0,0.6084031161797225,0.3618818074582144,0.1978139138026827,0.9720830305513544,0.0239675110515612,0.5865667804247174,0.0413282807420843,0.0,0.8558330090916454,0.0,0.0337473796817894,,0.0575264994862477,0.0,0.0348625362308861,0.4878636509598862,0.0,O=C(O)[C@H](O)[C@@H](O)C(=O)O,2,1.875310188,O=C(O)C(O)C(O)C(=O)O
12302,0.5815761602860199,0.9378629767864072,0.0347987885745956,0.0307411793065803,0.4344431241254303,0.0570518982362036,0.1357304771719926,0.0194138528525794,0.3472894493090044,0.5699962851959234,0.0103079165089854,0.8338911965576798,0.7232349996775249,0.3571946819311289,0.2151314896365608,0.8698214076548841,0.0126515040798492,0.4689796509371747,0.035096352436199,0.1130849054723096,0.9952014911032084,0.01366484520812,0.0501738564963692,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.1650821900775952,0.4852841624465895,0.0740584453048208,COP(=O)(OC)Oc1ccc([N+](=O)[O-])c(C)c1,0,4.036712047,COP(=O)(OC)Oc1ccc([N+](=O)[O-])c(C)c1
1419,0.5777509478219807,0.7520786003641149,0.0376531601971535,0.3026378635181903,0.4152761391166015,0.0117035302354748,0.0076261250494572,0.0183327974308438,0.3542933076912695,0.4477843708287372,0.0285147803335563,1.0,0.6295245656920406,0.3601187220053667,0.1646372926422729,0.9646150031072463,0.0,0.1125354242274048,0.0341624611626946,0.0572634389105794,0.9951931700596792,0.0226520656457604,0.0385702983870001,0.069849259420623,0.0217606316467063,0.0207195626413476,0.0347619994476687,0.4876994448613619,0.4109595365482199,Nc1cc(N2CCCCC2)nc(N)[n+]1[O-],2,2.199768875,Nc1cc(N2CCCCC2)nc(N)[n+]1[O-]
9429,0.5736021496687156,0.7474462517737601,0.0084166353253231,0.3319254822479555,0.4400600891446863,0.011719501361781,0.0116134646087603,0.0072497633910528,0.3527255029248345,0.3536479637072585,9.134120781371808e-05,1.0,0.5260410593248196,0.356851891575886,0.2434828359393598,0.9480963384807576,0.0,0.3759442025946321,0.0076363571056554,0.0984393644576202,0.8535890638977429,0.0225902622139854,0.013298171909283,0.2131010855801431,0.0759316326244481,0.012091962873991,0.0347571874829521,0.4882211958566701,0.0768634544783827,COC1=Cc2ccccc2Nc2ccccc21,3,1.473778835,COC1=Cc2ccccc2Nc2ccccc21
12631,0.5735992833361607,0.7410910548762396,0.0195292860112037,0.2877187951825691,0.4660783040021413,0.0244962839219488,0.0660857855533556,0.017874965327617,0.3473197304277636,0.4126488285318394,0.0090066018551187,1.0,0.6583976689395975,0.3570331161901465,0.2699831937118627,0.948893920387971,0.0059250464290919,0.5836765295490851,0.0177187909699897,0.0,0.8556546013693707,0.020597102299143,0.0297092155845696,0.2197920608097331,0.0770452667472256,0.0122172715355769,0.204010606151539,0.4879528259973696,0.063357460103466,O=C(O)CNC(c1ccccc1)c1ccc(Cl)c(Cl)c1,2,2.491613792,O=C(O)CNC(c1ccccc1)c1ccc(Cl)c(Cl)c1
3240,0.4426104193572968,0.7598309023815759,0.0331875136087412,0.3208991101899618,0.4826003707861251,0.0607120692056787,0.0115308701111395,0.0224553625521826,0.3468394364393197,0.4349254074515914,0.029998971518738,1.0,0.5570897768668397,0.3568304378499193,0.2327609542946179,0.9479520005813594,0.0118500928581839,0.4132731642219491,0.0301108097914907,0.024338748829441,0.8558690301081167,0.0264018431938257,0.0295872684578137,0.2105857644829622,0.1426907795469494,0.0105804675147421,0.0348596732997361,0.48786369373444,0.0,Cc1ccc(C(=O)O)c(Oc2ccccc2CC(=O)O)c1C,2,2.038079204,Cc1ccc(C(=O)O)c(Oc2ccccc2CC(=O)O)c1C
11835,0.5925502065146147,0.716248814299235,0.0366000910548506,0.1126535206013953,0.4110526294958144,0.012450478195912,0.1358737404558809,0.0233367062618642,0.3473146847706212,0.4127288479929435,0.0097486974477096,1.0,0.8627661887078533,0.3612881947111184,0.2576995931354111,0.8450674756205613,0.00499500221899,0.5722717803014148,0.0433505145381727,0.0792778724957788,0.9952015366780428,0.0125062767852494,0.0563883234089944,0.0406282829902864,0.0140064392381388,0.031678393894946,0.2040017908924037,0.4852626910651272,0.4097520988036466,CN/C(=N\[N+](=O)[O-])NCc1cnc(Cl)s1,2,1.78185975,CNC(=N[N+](=O)[O-])NCc1cnc(Cl)s1
1687,0.6057506490327025,0.7108914528136399,0.0161721332567944,0.3347214466724086,0.3852231721024978,0.0,0.0092871440935028,0.0233962321692701,0.3524658694710766,0.342077957272538,0.0205244918101572,1.0,0.5563755546459658,0.3586575213898956,0.1651123105008333,0.957225143069262,0.0,0.5230050467718158,0.0146728686625599,0.0843731242291121,0.7428661191853785,0.0063445084526332,0.0270336045336216,0.0361956852362891,,0.0054076901935295,0.0193470941027603,0.5239139354107913,0.391428775281417,CCN(CC)N=Nc1cccnc1,1,2.928783442,CCN(CC)N=Nc1cccnc1
2728,0.6057671976380157,0.7125759369892846,0.0147231734594904,0.3561630237975318,0.3860669731147855,0.011719501361781,0.0106880837536361,0.0265619704813459,0.3524375735170691,0.3485845431927974,9.134120781371808e-05,1.0,0.6118244193791298,0.357439032894429,0.1753117845128124,0.9509915810772884,0.0,0.3751258595288692,0.0133582371006267,0.0616637058756298,0.8535875625487381,0.0103605389184842,0.0260511507063103,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.0347571758241673,0.4882211761408221,0.2863018182379679,COc1ccc(N=NN(C)C)cc1,1,2.713064268,COc1ccc(N=NN(C)C)cc1
4534,0.5760892216465445,0.7400366684550688,0.0144183376551396,0.2968354564346662,0.4028183232409666,0.0,0.0660272742622042,0.0193189926631954,0.3545260395007545,0.3302317127979766,0.0103079165089854,1.0,0.6177627403598136,0.3572071982723446,0.2167494978233925,0.9497598553230336,0.0,0.5527898535585778,0.0130816616080889,0.0286317194552897,0.7164792349818145,0.0213732616280705,0.02600052537779,0.0997870445593464,0.0366313342828796,0.0113196249829679,0.2040017837913021,0.5352396255028145,0.2705010048703818,Cc1ccc(NC2=NCCN2)c(Cl)c1,1,2.698307718,Cc1ccc(NC2=NCCN2)c(Cl)c1
10608,0.5772461114899958,0.7754182642376839,0.0324828282428393,0.286580350729772,0.4834519436310901,0.0126340903972739,0.0077976514054576,0.0302837633377878,0.3488938645514391,0.4711778276669374,0.0867440554265325,1.0,0.6157538014087383,0.3598598060751414,0.1591289336282726,0.963368701878972,0.0,0.470421351564077,0.0294714534580916,0.0880952918483943,0.8559162997422182,0.0456166007070487,0.0461400140497281,0.1200357332240583,0.0480065095257009,0.0131150648603252,0.034817790372395,0.4879707572228566,0.2452662144510227,CCCn1c(=O)c2c(ncn2CCCCC(C)O)n(C)c1=O,2,2.385,CCCn1c(=O)c2c(ncn2CCCCC(C)O)n(C)c1=O
1189,0.5742302271114463,0.7615042879248597,0.0049367564678635,0.2903248633453816,0.5331444211817717,0.011719501361781,0.0660248733780942,0.0385033952174417,0.3524242061989894,0.3416357058853592,0.0095658209163945,1.0,0.517234498940733,0.3563654246964743,0.2120025468465194,0.9457313621300912,0.0,0.3813988885430575,0.0044790862233077,0.0543553061850318,0.8535999457691691,0.0197704806794818,0.0190886810139092,0.4019188074942814,0.0947899944149648,0.0200085774776548,0.2040017885199151,0.4882402150556627,0.0429100725350959,CN(C)CCOc1ccc(C(=C(CCCl)c2ccccc2)c2ccccc2)cc1,2,2.131371617,CN(C)CCOc1ccc(C(=C(CCCl)c2ccccc2)c2ccccc2)cc1
32,0.5741376794114437,0.9379814486344704,0.0049367564678635,0.2455908522490857,0.4720537443369652,0.011719501361781,0.0114350213046949,0.032050997865192,0.3526837848640789,0.3341889334321142,0.0738437686300031,1.0,0.4847508895870477,0.3568946356212781,0.16232189062624,0.9483030727159506,0.0,0.375092623309277,0.0044790862233077,0.0501208538930757,0.8535876569559108,0.0531104903450258,0.0135147502653696,0.2452570764521492,0.0628104440521866,0.0354681610608245,0.0347571878902941,0.4882211856517479,0.0676797454084418,COc1ccc2c(c1)C13CCCCC1C(C2)N(C)CC3,1,3.369158255,COc1ccc2c(c1)C13CCCCC1C(C2)N(C)CC3
11281,0.5762137886248542,0.7400086952207836,0.017466695698648,0.2639348767977238,0.4156550424264426,0.0235816948864559,0.007864728700578,0.022430697013424,0.3491447069640072,0.3962354479880142,0.0292568759261472,1.0,0.597425577273263,0.3601754949192663,0.1686063538068814,0.9644607818594554,0.0,0.4110875064134687,0.0158474165334674,0.1087404914951915,0.8565205538443784,0.0371838447029557,0.0261457943582158,0.1124406476432928,0.0456588129002588,0.0314700870800331,0.0348392963780463,0.4879541745348049,0.1710864051953964,CCC1C(=O)OCC1Cc1cncn1C,1,2.7143818960000003,CCC1C(=O)OCC1Cc1cncn1C
12347,0.9956562632145692,0.7477766171376061,0.0049367564678635,0.2655090135089274,0.4551830718165968,0.0225818538579053,0.011046279537666,0.032559387698256,0.3524237044293186,0.3576232891308075,0.0489479309358998,1.0,0.5275607593116785,0.3571839049178031,0.1388699544055524,0.949698001726997,0.0,0.3796453080837542,0.0044790862233077,0.0788598696875672,0.9951923020320104,0.01366484520812,0.019086612824356,0.1617084684576858,0.0737783374074686,0.0052359735152472,0.0608287744916244,0.4132596237099465,0.0658796220916412,CCOc1ccc(F)cc1C(CN(C)C)C(C)CC,1,2.9165969030000003,CCOc1ccc(F)cc1C(CN(C)C)C(C)CC
10322,0.5741375173546703,0.7531839735691812,0.0012826857222035,0.2659444369098646,0.4622119686197564,0.0,0.01161874436603,0.0121402070387771,0.3548476294889802,0.3071879802104857,0.0463453016281665,1.0,0.4476426248728621,0.3568870446319803,0.2070218344396587,0.9483058522171928,0.0,0.5420286084624893,0.001163772202367,0.0809527068308906,0.7120613365942284,0.0461159324110793,0.0072287428379529,0.2916952365009022,0.108417631455319,0.0268966566390853,0.0175114266611411,0.535562472009721,0.0716145585254178,CN1Cc2ccccc2[C@H]2CCc3ccccc3[C@@H]21,2,2.394655503,CN1Cc2ccccc2C2CCc3ccccc3C21
4720,0.5750946797510201,0.9365040714418568,0.0453769868762247,0.2647048843330474,0.5534103796861514,0.0614839660782777,0.011393883462501,0.0536260151833355,0.349079909581274,0.4645516731856801,0.0758770561877246,1.0,0.5904524227399306,0.3570498958581483,0.1814425657880498,0.949053651447352,0.0171160888436491,0.4354733791078176,0.0411702376034912,0.1366654931680746,0.8566301850161884,0.0384679080884432,0.0502905883887029,0.2173585410382096,0.0870243502062113,0.0137655952637177,0.0348451832094758,0.4879254557581292,0.1151329834967264,C/N=C(\O)c1cc(C(O)CNC(C)(C)CCN2C(=O)OC(C)(C)c3ccccc32)ccc1O,2,2.482449559,CN=C(O)c1cc(C(O)CNC(C)(C)CCN2C(=O)OC(C)(C)c3ccccc32)ccc1O
6648,0.5749553031966805,0.7631124494238323,0.0464300560185276,0.2664739762491078,0.538225341222244,0.0707450846593678,0.0660860973307024,0.0441009548303658,0.3471584950891592,0.4642202925647107,0.0484803835295788,1.0,0.6921891765670943,0.3571252260468581,0.2301561937150081,0.9492103810354166,0.035704920828428,0.4093720282926655,0.0421256802140765,0.0508125645002148,0.8571702316256332,0.029131413609085,0.0607443347284912,0.1678153315025625,0.3156605555848625,0.0092917411603943,0.2040106144388023,0.4878601030762639,0.0780827913713014,COC(=O)C1=C(C)N=C(COC(N)=O)C(C(=O)OC(C)C)C1c1cccc(Cl)c1Cl,3,1.785149435,COC(=O)C1=C(C)N=C(COC(N)=O)C(C(=O)OC(C)C)C1c1cccc(Cl)c1Cl
10207,0.9965243217413142,0.9361556088662644,0.0092915536728755,0.2753842296966177,0.5557106135357932,0.045221147885647,0.066069925568301,0.0300259220425637,0.3524254269887922,0.4648233309568816,0.0860174872942387,1.0,0.620990952533934,0.355221165925591,0.2083996399311108,0.9400847081181404,0.0177114158212858,0.5404141850043496,0.0084301646881341,0.0961407433456761,0.9966184720760396,0.0390031887550476,0.0419646217503207,0.3638121409074726,0.2043946764451625,0.0136974397294293,0.20401058896678,0.4131882445809806,0.041632064648077,CCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12,2,2.167866156,CCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12
9173,0.4407658487855532,0.7403593425250284,0.0164373799956452,0.0568104132737093,0.4810586337779575,0.034702988797248,0.1356890403712984,0.0226543233798786,0.3526394400095117,0.455235916134059,0.0945925890907444,1.0,0.5282019524967604,0.3572244306525051,0.1575499007857766,0.8487880848391077,0.0110929921398446,0.2611398558264135,0.0149135252599629,0.0280895348853616,0.9948843094634154,0.0272792281255062,0.0263463189846246,0.1453629832848774,0.0349164124699611,0.0126407582727362,0.1745082550574594,0.4881745944621729,0.0,CCCCCCCC[S+]([O-])C(C)Cc1ccc2c(c1)OCO2,2,1.967127919,CCCCCCCC[S+]([O-])C(C)Cc1ccc2c(c1)OCO2
6907,0.5742835205129408,0.762250389903596,0.0164571745283952,0.2881794544508373,0.4458398939289346,0.0235816948864559,0.011255577888777,0.0275952991795248,0.3489816700845312,0.4638796406545991,0.0394734512273189,1.0,0.55984411157485,0.3569728971884501,0.1519930450829431,0.9487124837500264,0.006048062309157,0.4605014298082364,0.0149314847075303,0.0924955588134447,0.8566176224865343,0.0139770809258402,0.0253050592034207,0.0686968292754977,0.1022709992106836,0.0045344860777466,0.034839448031773,0.4879538611089755,0.134497968980231,CNC(=O)Oc1c(C(C)C)ccc(C)c1N(C)C,1,3.572458915,CNC(=O)Oc1c(C(C)C)ccc(C)c1N(C)C
3098,0.5732460828890245,0.7264635353360658,0.0398345177062095,0.2848640980056459,0.3336652877546098,0.0489925678438977,0.0062472862351843,0.028562969061988,0.3468368019490683,0.4145260474722481,0.0279555612722805,1.0,0.6680322214198202,0.3615765214102272,0.160982983194155,0.9710377584868752,0.0178471370204482,0.5802936941775235,0.0361415922846213,0.0280895348853616,0.8558311372865415,0.0,0.0281292615747151,0.0456037057445697,0.0190096627068851,0.0,0.0348563087341618,0.4878636936984047,0.1078619657162339,NC(CCC(=O)O)C(=O)O,3,1.167657808,NC(CCC(=O)O)C(=O)O
10434,0.5761594382825386,0.9368260646817672,0.0232189869158138,0.2665955099801449,0.5100805526681199,0.0460870040075247,0.066069434724592,0.0364328100191292,0.3526349832446007,0.4040897062355059,0.0272950146459084,1.0,0.7049718257364244,0.356760643933096,0.2569277275199929,0.947451987840688,0.0057442031551818,0.3790689647632723,0.0210664319965517,0.1308592310190815,0.8558302990768274,0.0780986549907057,0.0526362819381262,0.1841635137079385,0.0794975898013985,0.0347477773812626,0.2040105824836159,0.4879857175428717,0.104829699473641,COC[C@@H]1CO[C@@](Cn2ccnc2)(c2cc3cc(Cl)cc(Cl)c3o2)O1,2,2.583460632,COCC1COC(Cn2ccnc2)(c2cc3cc(Cl)cc(Cl)c3o2)O1
2703,0.595960540754114,0.9377331181306134,0.0201666699657554,0.2507386051800619,0.4689589060713155,0.0126340903972739,0.0660273967099633,0.0201498626098378,0.354512923658327,0.3474339243385533,0.0471790688757121,1.0,0.6255879225898815,0.3571980098231364,0.2083217130849982,0.9496803912619122,0.0055595223406923,0.502430229536815,0.0182970851816597,0.0219728006738215,0.7337525602963955,0.0535844666542387,0.0322819712496587,0.1559979319081621,0.0305022958324329,0.0587784739005329,0.2040017861471077,0.4883120762834644,0.1930026077089261,CC(C1CC1)C(O)(Cn1cncn1)c1ccc(Cl)cc1,2,2.534109466,CC(C1CC1)C(O)(Cn1cncn1)c1ccc(Cl)cc1
2299,0.4403056849797524,0.9375932653688386,0.011662938696332,0.2270499447515683,0.475032658157147,0.0221057517036525,0.2092825613394285,0.0052246875684245,0.3525760979480102,0.3700169896871467,0.0285147803335563,1.0,0.6476066023612945,0.3568675477345989,0.3274244709176052,0.9475974738461452,0.0,0.4530722047733084,0.0105817065067078,0.0628233907010525,0.8535454953278814,0.0277659990350997,0.0354672586727137,0.1448261254464748,0.1111554186966861,0.0099729615734309,0.5909227709220718,0.488240342759335,0.0,CC(C)(c1ccc(O)cc1)c1c(Br)cc(OBr)c(Br)c1Br,2,2.036529092,CC(C)(c1ccc(O)cc1)c1c(Br)cc(OBr)c(Br)c1Br
8527,0.5958994677604899,0.7648724617827737,0.0242245491795166,0.2932569184491491,0.5321684049809245,0.0354438884111308,0.0660697605275631,0.0283207108724649,0.3488975504043311,0.4065934685888786,0.0307410671113289,1.0,0.6506893324763895,0.3569961482973282,0.2554678132861208,0.9485229254895492,0.0,0.4067299228634432,0.0219787719329753,0.1014821512705185,0.8558557553641445,0.0662414678842371,0.0440450111697095,0.2198611359308142,0.2086215538154693,0.0264053611752287,0.2040105853761062,0.4879714827697851,0.0890373592302943,Cc1ccc(C(=O)COc2c(C(=O)c3ccc(Cl)c(C)c3Cl)c(C)nn2C)cc1,3,1.6347551619999998,Cc1ccc(C(=O)COc2c(C(=O)c3ccc(Cl)c(C)c3Cl)c(C)nn2C)cc1
3079,0.5747134991684806,0.7391798342109024,0.005103030542964,0.114031554851522,0.2764992474443263,0.0,0.1358732406834573,0.0051008047451051,0.3543473061418574,0.3102719024744378,0.0205244918101572,1.0,0.613523275471339,0.360376778563782,0.2094026028142824,0.8450734326432553,0.0,0.5513030773671709,0.0147734415689373,0.0213363342394311,0.7152012851083938,0.0103605389184842,0.012980142272113,0.0129087470659252,0.0145070877644708,0.0344143296576064,0.1745125453730308,0.5354242918384313,0.174519340023176,Cc1ncsc1C,2,2.071517642,Cc1ncsc1C
12130,0.5735148542747714,0.9412326771880248,0.0398028464538094,0.0315718530863403,0.5468506666083248,0.0571850000171991,0.1359128806281686,0.0322305861714312,0.3465221472851856,0.419037633996576,0.0925853694395645,1.0,0.6304357094449966,0.3570227888306141,0.2028370467190177,0.8463973506566013,0.0216143864370989,0.53481542006078,0.0391228605808085,0.127371552673355,0.8559479673578941,0.0176062723323748,0.0487089308770852,0.2455372392041414,0.0565297511738129,0.0122172715355769,0.2040017933107406,0.4878741419095787,0.0388835922004829,O=C(O)CCCCCCCCCCNS(=O)(=O)c1ccc(Cl)cc1C(=O)c1ccccc1,2,2.778174774,O=C(O)CCCCCCCCCCNS(=O)(=O)c1ccc(Cl)cc1C(=O)c1ccccc1
6646,0.5825870693588342,0.729865843708928,0.0373562422059027,0.3215239621521907,0.4103626555244689,0.0364157358014347,0.0096649873048789,0.0295090659431587,0.3472823150564491,0.3872352034175094,9.134120781371808e-05,1.0,0.7266752741983432,0.3583412433129397,0.2262436254861496,0.9555566299960352,0.0050489047791388,0.5389615449107084,0.0338930694491837,0.0828510900923551,0.9952032498219135,0.0051802694592421,0.0434204892805054,0.0676609755660857,0.0145070877644708,0.0054076901935295,0.0350132670662195,0.4847941606748442,0.2491506173800003,O=C(NCCO[N+](=O)[O-])c1cccnc1,2,2.238286785,O=C(NCCO[N+](=O)[O-])c1cccnc1
10708,0.4428174791240251,0.9378665717504088,0.0177200657178487,0.0307399797349152,0.4722254782665905,0.0448711045117825,0.1357305743905564,0.0134201716986649,0.3515662900161086,0.5705673553033279,0.0205244918101572,0.824133796491703,0.7547062181831445,0.3571028682235143,0.2799249473581002,0.8698213406955045,0.007764696462892,0.473541214461517,0.0196009410750525,0.0463115495032625,0.8551127665859328,0.0154168328399009,0.0560822807445869,0.1070568847784113,0.0701041921780055,0.0052359735152472,0.2040305109303498,0.4881069306654411,0.0,CCOP(=O)(OCC)OC(=C(Cl)Cl)c1ccc(Cl)cc1Cl,0,4.115509119,CCOP(=O)(OCC)OC(=C(Cl)Cl)c1ccc(Cl)cc1Cl
1761,0.5747592414862865,0.7539061589108487,0.0100397870108276,0.3071677817370389,0.4487464527417254,0.011719501361781,0.0115705091271534,0.0365808373599204,0.6251812383288992,0.3722006630099421,0.0190403006249754,1.0,0.5461543164739002,0.3566501470846802,0.1923992975632986,0.9472431740670996,0.0,0.3824192309359102,0.0091090318061816,0.0793048273165657,0.8536012072097162,0.0284434671188973,0.0208776027087012,0.1402653123488415,0.0345428495674741,0.0273089139109459,0.0347526396565196,0.4882402573875959,0.1469864499487422,c1ccc2c(OCCN3CCCC3)ccnc2c1,1,2.9372348130000003,c1ccc2c(OCCN3CCCC3)ccnc2c1
6033,0.5741211904507251,0.7051416431398599,0.0218848354084601,0.2988135469857865,0.4668782014154589,0.0,0.0071699053312053,0.0380958025771906,0.352425423135953,0.220871797449426,0.124001673011956,1.0,0.4379971088425303,0.3609919134913786,0.0871735371982927,0.968368008517355,0.0,0.5404018905878538,0.0198559652305094,0.0,0.7118609425130321,0.0,0.0186734721826244,,,0.0,0.017505648823728,0.535566549764964,0.1673778285288518,CCCCCCCCCCCCN(CCCN)CCCN,1,2.91179891,CCCCCCCCCCCCN(CCCN)CCCN
929,0.4422701977751153,0.7078292013458904,0.0104119242265286,0.2982236926175073,0.4281709259831306,0.0235816948864559,0.0072769872587279,0.0127756549743119,0.3491618481157749,0.389653684076763,0.1232595774193651,1.0,0.4496427102819731,0.3609386533346483,0.1140020636558457,0.9680915293568852,0.0,0.4102491157522218,0.0094466694204486,0.0280895348853616,0.8565178727164705,0.0,0.012455505046908,0.0460879139429909,,0.0,0.0348392920323847,0.4879542947887232,0.0,O=C1CCCCCCCCCCCCCCO1,3,1.505849714,O=C1CCCCCCCCCCCCCCO1
7561,0.5911809273046853,0.7284127078174022,0.0196916011797541,0.3533093558703515,0.372594811789681,0.0118621935246749,0.0109126984581452,0.0135415472267378,0.3416180764672973,0.3539670683725345,9.134120781371808e-05,1.0,0.6710056346493736,0.3572481503776065,0.232909020557187,0.9500685093930104,0.0,0.5403378199299245,0.0178660584400423,0.0551706017672559,0.858608942893089,0.0094099417609976,0.0244666610386659,0.0851659693582735,0.0048356959214902,0.0060459814369954,0.0349011107178343,0.4858762544068198,0.2045743572523046,CN(N=O)c1ccc(C=O)cc1,2,1.914030837,CN(N=O)c1ccc(C=O)cc1
8548,0.5756121614687582,0.9377113439602408,0.0362833785308497,0.2561791535063654,0.4666478652420305,0.0363584774466237,0.0101761407407476,0.0337670353498531,0.3472375064983712,0.4318789557216051,0.0491308074672149,1.0,0.6366590286676908,0.3579116405863209,0.2003711630910216,0.9534701287128434,0.01142290383536,0.5404133066624108,0.032919667391031,0.0271096853185327,0.8558366795600136,0.053467561866506,0.0375155866236966,0.0685873183954016,0.1075463999441725,0.0191772829707475,0.0348431481954246,0.4879123255003853,0.1907421192311645,Cc1cnc(C2=NC(=O)C(C)(C(C)C)N2)c(C(=O)O)c1,3,1.564757568,Cc1cnc(C2=NC(=O)C(C)(C(C)C)N2)c(C(=O)O)c1
8559,0.4422709424953446,0.7343093450702254,0.0104119242265286,0.2589779639756124,0.4344783333232278,0.0235816948864559,0.0082587671394546,0.0122672651412479,0.3490795406362373,0.3905834466110066,0.0980790688502558,1.0,0.4496427102819731,0.3599032472057388,0.1140020636558457,0.9630113105544956,0.0,0.4122932593156068,0.0094466694204486,0.0280895348853616,0.8565470203395984,0.01366484520812,0.0125256968464747,0.1243593477149435,0.0763624464039755,0.0148095695149779,0.0348393048010133,0.4879543063858101,0.0,CC(C)CC(=O)OC1CC(C)CCC1C(C)C,3,1.505849714,CC(C)CC(=O)OC1CC(C)CCC1C(C)C
3529,0.5748419479409559,0.7350795390260896,0.002565371444407,0.2696126947824251,0.2946672938135876,0.0,0.1358644287243888,0.0436346969781396,0.3489847396743732,0.3036908411031436,9.134120781371808e-05,1.0,0.5808098562297673,0.3667984317236576,0.1276763036748948,0.8453300421231961,0.0,0.4731201168642353,0.0138539178534868,0.1233274117512597,0.7142534116048861,0.0,0.0186839663519939,,,0.0,0.1745121535513584,0.5354818779945854,0.3064494627549286,CN(C)C(=S)N(C)C,2,2.157548739,CN(C)C(=S)N(C)C
2772,0.4395940394102136,0.7476972485859147,0.016017735901344,0.2855698832917532,0.4264714814513911,0.0252681807945478,0.0114647997344855,0.0103867997195363,0.3545142089815211,0.3657471615307355,0.0190403006249754,1.0,0.5014019070201389,0.3569578602988381,0.2183878085562343,0.9485933464091156,0.0,0.6008040286312606,0.0145327849715342,0.0767670325442437,0.7123976015213369,0.020597102299143,0.011715705770099,0.1806688611766851,0.0701041921780055,0.0122172715355769,0.0347446891131723,0.4882608159780615,0.0,CC(c1ccccc1)c1ccc(O)cc1O,1,2.631979204,CC(c1ccccc1)c1ccc(O)cc1O
5913,0.5735973184270289,0.5081305070331915,0.004762564579663,0.3397908750294483,0.2654883583347613,0.0,0.008308797417037,0.0132945681030514,0.3415600831135748,0.2397976510984473,9.134120781371808e-05,1.0,0.4653488765389402,0.359680100767926,0.1211480077783951,0.962000312027474,0.0,0.6532789059261276,0.0043210430847147,0.0572634389105794,0.5697777070374341,0.0,0.0064019701155485,,,0.0,0.017459000313222,0.5356920620794985,0.1721502855656678,C=CCNCC=C,1,2.294645057,C=CCNCC=C
10841,0.5760516954001542,0.7281231956165953,0.081490132425424,0.3036062064569518,0.5772218167011968,0.0979608564908952,0.0067402237284136,0.1007627472790758,0.3471208893027156,0.3670099220099298,0.1334761527205368,1.0,0.6129740834859562,0.3616703464221642,0.1346278029728689,0.971741427928546,0.0175901444840029,0.5461791423435801,0.0739354537454427,0.2858064051857821,0.8563600131575579,0.0,0.0859486612071285,0.1668194071360485,0.0157177274171447,0.0,0.0348635816705116,0.4876603271834244,0.1911854580279184,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN,3,1.7486817069999998,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN
1479,0.4422702961213518,0.936139421095252,0.0104119242265286,0.2189627299210403,0.3352414470587185,0.0235816948864559,0.2091794728850565,0.0166385933625679,0.349034661671116,0.4080868480270083,0.0563453935192174,1.0,0.5808767303977438,0.3612477641265672,0.1549384612995512,0.9681111600669842,0.0042921966811257,0.4124531426824156,0.0094466694204486,0.0,0.8565519680500082,0.0,0.0175995122053855,,0.0072535438822354,0.0,0.5908965419229356,0.4879544144786724,0.0,CC(C)OC(=O)C(C)(C)Br,2,1.880828132,CC(C)OC(=O)C(C)(C)Br
3321,0.9965240021963532,0.936153978959011,0.0038480571666105,0.1188464062486449,0.5283784458150778,0.032587057488373,0.1356458311330894,0.0567894305415244,0.3532125380836538,0.4649195996700803,0.0331269072643577,1.0,0.634248538025082,0.3572454034319404,0.2105836925397011,0.8492502361396391,0.0116527067245972,0.4942198034375336,0.0125787970762019,0.1859916993128832,0.9966179520444576,0.0466891414601171,0.045852485739115,0.2364569003351999,0.0628104440521866,0.0296156424732595,0.1745017035980049,0.4131883467018963,0.147805065037553,CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,2,2.875333112,CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
2689,0.5742307723284064,0.9401958466142308,0.0443318355470219,0.0267302578320777,0.4194435486328353,0.0641810172885227,0.1392870120141051,0.0632266105896972,0.3449387349115535,0.4604294020526941,0.0090066018551187,1.0,0.774747269616802,0.3626619698282597,0.2094865424458973,0.833360666625704,0.0241616382120389,0.533844051793914,0.0644169465347245,0.0767662601210404,0.8553331755789999,0.0,0.0670626655664905,0.0258174941318504,,0.0,0.1754112747677342,0.4878237208452014,0.0785016993696543,CN(C)C(CSS(=O)(=O)O)CSS(=O)(=O)O,1,2.9709134230000003,CN(C)C(CSS(=O)(=O)O)CSS(=O)(=O)O
10309,0.440030934577448,0.936778826995581,0.0129693778578356,0.2554376307027843,0.372948070552884,0.0243535917590549,0.0095546967625543,0.0237359124912607,0.3524166690025974,0.3230693248834493,0.0669617955404196,1.0,0.4796836786201938,0.3585158225326745,0.1236183824113024,0.9562545039095726,0.0,0.5138622589580238,0.0117670300461557,0.0,0.8537607407104351,0.0361552638713604,0.0121592349566477,0.0443516580794137,0.0029014175528941,0.0559719406510426,0.0347580975442725,0.4882152553597979,0.0,CC(C)=CCCC1(C)OC1CO,3,1.532122218,CC(C)=CCCC1(C)OC1CO
732,0.4422934141722112,0.7071283162627429,0.0104119242265286,0.2753901281825071,0.3670889997460329,0.0235816948864559,0.0660245622544747,0.012228949968717,0.3473116363020418,0.46220153469178,0.0584224106444807,1.0,0.5491201446503857,0.3607715309626942,0.1358372106707976,0.9672672147111068,0.0053882380972159,0.424973161289962,0.0094466694204486,0.0507512939755475,0.8565169739164203,0.0,0.0176997476945423,0.0543052532032471,0.0048356959214902,0.0,0.2040017834790843,0.4879543681495043,0.0,CCCCC(CC)COC(=O)Cl,3,1.528518394,CCCCC(CC)COC(=O)Cl
1728,0.5770386765254225,0.7204502673358306,0.0411528335873631,0.2838900768992156,0.4790816450626969,0.0703170081706861,0.005319349671211,0.0737612771675829,0.6717734898896512,0.4500976859340396,0.0271121381145933,1.0,0.6952559932403728,0.362727587235053,0.2064596892610523,0.9767744883923674,0.0,0.4164743493519109,0.0373376914926096,0.0,0.8543617054361524,0.0437706336607191,0.0597008993596138,0.1153463336142723,0.0527029892150538,0.01814138113283,0.0348021946419052,0.4881896649222162,0.1850441214485488,C(Oc1nc(OCC2CO2)nc(OCC2CO2)n1)C1CO1,2,2.247837419,C(Oc1nc(OCC2CO2)nc(OCC2CO2)n1)C1CO1
8305,0.5892519340433748,0.7356812320299508,0.0183416140462004,0.1183508889375813,0.3014242434805936,0.0118621935246749,0.1360066892111493,0.0212805266971257,0.3489039719427137,0.3671368257285939,9.134120781371808e-05,1.0,0.8529071077525663,0.3638440908598249,0.2995898814720746,0.8434905026167369,0.0,0.5487543964310526,0.0372550780337996,0.0,0.8556506462039306,0.0253780338105329,0.030670476989517,0.0182557251738753,0.0072535438822354,0.0465816325930479,0.1745255347845992,0.4880208014842173,0.2969029226127556,NN1C(=O)CSC1=S,0,4.826491094,NN1C(=O)CSC1=S
10715,0.4431081071007217,0.7060793893070242,0.0227755893822126,0.3903963041394954,0.1611874666934929,0.0371303743192227,0.0004088043521019,0.016609166751755,0.345615297763056,0.547052873016441,9.134120781371808e-05,1.0,0.5686047385017109,0.3668906396878115,0.1926748154615447,0.9953291348552472,0.0061097272435814,0.6409673359160615,0.0206641403710421,0.0,0.8556704242660981,0.0,0.0161680122520539,,,0.0,0.0348724378626665,0.4878882182970128,0.0,O=C(O)O,2,1.353069181,O=C(O)O
5498,0.5766199891759884,0.7595357354604522,0.0173558463152477,0.2944949054110217,0.4162926401337777,0.0,0.066069058498794,0.0097176174564247,0.3544863980780664,0.3556408236285031,0.0103079165089854,1.0,0.674404516817238,0.3574442757031093,0.2799641423261106,0.950763387060462,0.0,0.5084863497034118,0.01574684362709,0.0271096853185327,0.7199089812944969,0.039283750280429,0.0315629566991411,0.0996243985039292,0.0642277731891233,0.0182883147048896,0.2040105743302941,0.5351318332541568,0.2482256181581342,Cc1cn(-c2c(Cl)cccc2Cl)c(N)n1,1,2.986070925,Cc1cn(-c2c(Cl)cccc2Cl)c(N)n1
416,0.5958572005120379,0.9378595930271316,0.021120766444308,0.015723560915587,0.4737218634736023,0.0223844605761725,0.1437062768585443,0.0243238970784138,0.3490471675426668,0.4157726914273613,0.0087630526522408,0.8900757193068045,0.7647884749770727,0.3571413859187698,0.2513800367754052,0.8235010876008891,0.0056513233957859,0.4922878749997507,0.043300228084984,0.1130849054723096,0.8557077660164748,0.0188451146673621,0.0522347719705791,0.1210247565137394,0.0190096627068851,0.0106088868825269,0.1749161574503951,0.4879999593806582,0.1278226746150049,COP(=S)(OC)SCn1nc(-c2ccccc2)ccc1=O,3,1.5344674969999998,COP(=S)(OC)SCn1nc(-c2ccccc2)ccc1=O
7957,0.4431840678297942,0.9391686456801608,0.0317860606900374,0.0295684085960246,0.4318455614340413,0.0785499787354788,0.1358073280508952,0.0277945476461452,0.3490174074590215,0.5705847048040095,0.0205244918101572,0.6571824072326748,0.654831438820869,0.3604001381298449,0.15789039946481,0.8681693464702728,0.0207636128762337,0.4790539108483036,0.0358865681291643,0.0622072743309023,0.8554441964403807,0.0,0.0579751195580067,0.0086058313772834,,0.0,0.1650909255058253,0.4879543891746776,0.0,C=C(OP(=O)(OC)OC)P(=O)(OCC)OCC,1,3.284,C=C(OP(=O)(OC)OC)P(=O)(OCC)OCC
6397,0.5744930716355572,0.9367188527682802,0.0253726320790197,0.2638014050730353,0.5569882215591349,0.0363584774466237,0.0112557128431269,0.0840013760166841,0.3488824283867073,0.3599057803216473,0.0762529319390908,1.0,0.5371701396575326,0.3572391905430304,0.1595022065243275,0.9500123466658238,0.0,0.4936713420660541,0.0230204198918841,0.1387583303113981,0.85583071762957,0.0126890169052664,0.0384823755625014,0.1608936624055379,0.0143816248715619,0.0139625960406593,0.0348171764991871,0.4879708765147129,0.1167930368963101,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1,2,2.6699246530000003,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1
10027,0.575156287634879,0.732116822760963,0.0270353728300243,0.1140737406706062,0.4562983403248861,0.0354438884111308,0.1358731969854751,0.0237853639206208,0.3485111146993588,0.5003328698309358,0.0103079165089854,1.0,0.7001710088226893,0.3571938737382585,0.2572322304125515,0.8451123192122248,0.0117884279237596,0.419219156404841,0.0346725094736085,0.0478752165513974,0.8566784716227526,0.0220989586662641,0.0383001389443381,0.1184752202698594,0.0534730385728846,0.0241884628491329,0.1745125512028915,0.487906060072066,0.1341583525135128,CCOC(=O)C(=O)Nc1nc(-c2ccccc2)cs1,2,2.108969145,CCOC(=O)C(=O)Nc1nc(-c2ccccc2)cs1
9095,0.6045489363418668,0.936185583048572,0.030578594192284,0.2654279363977175,0.5142370747847208,0.0362157852837298,0.0114369893787735,0.0336032356744099,0.3489891014703118,0.3945528055835768,0.0576803150518898,1.0,0.5974911439050049,0.3569318038724766,0.2035205620465505,0.9484988728246896,0.0,0.405481869026762,0.0277437546021084,0.0524282837148027,0.8565177430594657,0.0498291781100776,0.039241502427645,0.2025274277569086,0.0932839344552605,0.0186337646019014,0.0348423004115298,0.487937824951543,0.1548762053289525,COC(=O)CCc1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)C)c1,3,1.752344081,COC(=O)CCc1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)C)c1
7711,0.4424181580825603,0.9351992341577898,0.0331875136087412,0.2614095948302363,0.5156483910764533,0.0607120692056787,0.0094386716203556,0.0412868916921874,0.3488532793916624,0.3900714178292147,0.1420155376164757,1.0,0.4934913645117382,0.3588945512574801,0.1317016613040108,0.9580857932642264,0.011618231437381,0.40545628414554,0.0301108097914907,0.1079578725763962,0.8565747176213862,0.0368035844001598,0.0293793097211474,0.1977016129311579,0.0513711381001505,0.0316912782441449,0.0348497583483721,0.4879043410151271,0.0,CCCCC(C)(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC,1,3.67419297,CCCCC(C)(O)CC=CC1C(O)CC(=O)C1CCCCCCC(=O)OC
2495,0.576965431247974,0.528821760994007,0.0094182386824758,0.411432393073127,0.2654883583347613,0.0,0.0096956965868677,6.257541731269304e-05,0.3252466380379659,0.3250373079849369,0.0103079165089854,1.0,0.5049650571239144,0.3583433383609434,0.1963771926343361,0.9554960997736152,0.0,0.5117344737310855,0.0085451051525655,0.0265811120099755,0.7230432210827057,0.0,0.0056505834416551,,,0.0,0.0177823698646925,0.5348788414593244,0.151945344251301,C/C=C/C=C/C#N,2,2.117,CC=CC=CC#N
9663,0.5746607269820381,0.9379612928782404,0.0197351491518042,0.2573292456439182,0.4568609599815406,0.0354438884111308,0.0087129134297441,0.0551176108553679,0.348916313167711,0.375616013347938,0.0394734512273189,1.0,0.5844697256804413,0.3593270291253965,0.1553732197096557,0.9601104508124326,0.0053748415262029,0.496199400762084,0.0179055692246906,0.084386735490483,0.8558550527617813,0.0237763429564489,0.0331836458628575,0.0731501029267455,0.0072535438822354,0.0139903288910469,0.0348177558022135,0.4879713052058357,0.1459889968964595,CCC1(CC)C(=O)C=CN(CN2CCOCC2)C1=O,2,2.135403415,CCC1(CC)C(=O)C=CN(CN2CCOCC2)C1=O
9437,0.5735993359585192,0.9412052087880396,0.0353371998653971,0.0315779525816773,0.473580883153511,0.0326887160952503,0.1359127502728638,0.0145434800792156,0.3468118879405759,0.4305723275604495,0.0277482026646801,1.0,0.6676373917946027,0.3568416085228092,0.2308869108015863,0.8463990366873085,0.015812355888072,0.5525029240139364,0.0350712092096046,0.0492196822288101,0.8557269657084842,0.0264058438289119,0.0372643850288285,0.1652795424129646,0.0579935585454475,0.0112819549522427,0.1745499585620259,0.4879333480245451,0.1114272017567489,Cc1ccc(C(=O)NS(=O)(=O)c2ccc(N)cc2)cc1C,2,2.03624524,Cc1ccc(C(=O)NS(=O)(=O)c2ccc(N)cc2)cc1C
9847,0.5755150670954909,0.935203389080658,0.0133098438211365,0.2654007243843516,0.4378539175691716,0.011719501361781,0.0109484517671758,0.0248557273196547,0.3526089558936637,0.3373114022542602,0.047921164468303,1.0,0.5372170670657707,0.3572462524628682,0.1641472939722799,0.9500430149878186,0.0,0.5071343630474459,0.0120759325443149,0.0289035036829259,0.8533599630454745,0.0311671319078028,0.0199528898319053,0.1040811203389783,0.0345428495674741,0.0291557434720828,0.0347525951460308,0.4882402914874769,0.1480661965089549,CCOC(C1=NCC(C)(C)N1)c1ccccc1,2,2.658529508,CCOC(C1=NCC(C)(C)N1)c1ccccc1
4222,0.6024074949367406,0.7165397760686375,0.0304044023040836,0.1184583794932701,0.4812101037097415,0.0235816948864559,0.135645327051717,0.0280335938510735,0.3491122263254178,0.3878236443746475,0.036855992719303,1.0,0.6852046371657637,0.3574630773215473,0.2346725304013264,0.8493594366893874,0.0,0.4313217365585098,0.0366731919326161,0.0265388823119662,0.8556714881673044,0.0167050473711174,0.0459766639552593,0.1237256681921995,0.0333590028960697,0.0106088868825269,0.1745016993162516,0.4880097758700547,0.2269624691847701,CC(C)N=NC(=O)CSc1cc(Oc2ccccc2)ncn1,2,2.468808794,CC(C)N=NC(=O)CSc1cc(Oc2ccccc2)ncn1
5510,0.4428155031054444,0.9378723395972012,0.0177200657178487,0.0307395142021897,0.4318850425476118,0.0448711045117825,0.1357305183595948,0.0364058228977059,0.3515824393119218,0.5255320156824282,0.0577618640181086,0.8311893837792051,0.7034557369963487,0.3624662453481117,0.1841039368203825,0.8698214571778867,0.0259408237529579,0.5525717582177383,0.0196009410750525,0.0771707601892265,0.8551003636321025,0.0,0.0499886249346745,0.0397325645720379,0.0108803158233531,0.0,0.2040193688307325,0.4881070493698429,0.0,CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl,2,2.371745542,CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl
7155,0.5773104129593476,0.7768288662152332,0.0347750351352956,0.3217682815129081,0.4850833880098388,0.0,0.0109619205968136,0.0189512428790639,0.348893554115357,0.4710480665948273,0.0095658209163945,1.0,0.6437840293092734,0.3572240249986499,0.2142843601751051,0.9499837918739265,0.0,0.4653992166918905,0.0315511574863957,0.1454660270981755,0.8559164953809529,0.0659139547367528,0.0456977832209493,0.1305496517989475,0.0935554060510328,0.0232098476364004,0.0348155977317032,0.4879707581852557,0.2906825031945198,Cn1c(=O)c2c(nc(Cc3ccc(N)cc3)n2C)n(C)c1=O,1,2.892957275,Cn1c(=O)c2c(nc(Cc3ccc(N)cc3)n2C)n(C)c1=O
1340,0.5747704231820803,0.740131966653558,0.0063857162651675,0.2289958480014423,0.4570702599305724,0.0,0.2091795514570776,0.0309188188853724,0.3529457229210965,0.3243744156926759,9.134120781371808e-05,1.0,0.5480501300693064,0.3568202970687547,0.2276854809905547,0.9478133697439304,0.0,0.534262238104673,0.0057937177852409,0.1267569003121668,0.7136554774369758,0.0167359490870049,0.0191739148041794,0.2023644525499554,0.0391923478606474,0.011453671630525,0.5908965430747454,0.5354075427930942,0.1319432172072331,CN(C)CC=C(c1ccc(Br)cc1)c1cccnc1,2,2.547131742,CN(C)CC=C(c1ccc(Br)cc1)c1cccnc1
10063,0.5743317224464357,0.7457525406347557,0.0177398602505987,0.3115790843900108,0.5384165950241085,0.0235816948864559,0.0114895801473682,0.0507460803363831,0.3491374590513736,0.3554639779389239,0.038731355634728,1.0,0.5451955183481052,0.3568924198454631,0.1866848689526493,0.948348918181685,0.0,0.3821105853730728,0.0160952569098974,0.1961290655611793,0.8556574176788566,0.0459499049643091,0.0341134685216207,0.2646778084329578,0.0411758564870736,0.0289664506554546,0.0348069216983636,0.4880099036692528,0.1359357437866273,CCOc1ccccc1N1CCN(CCC=Cc2ccc3c(c2)CCC(=O)N3)CC1,2,2.909065834,CCOc1ccccc1N1CCN(CCC=Cc2ccc3c(c2)CCC(=O)N3)CC1
4480,0.5815762395935933,0.937863438619726,0.0280409350937271,0.0212426569325266,0.4448323138760024,0.0457574845886798,0.1429066627217768,0.0194138528525794,0.3472760479193019,0.4718559821085417,9.134120781371808e-05,0.8657356237476285,0.9082873695018926,0.3574336287191141,0.3082148232155176,0.8269886085153592,0.0172008180390119,0.4482506687313863,0.0404913704854438,0.166937166278242,0.9952013943471478,0.0160413042753415,0.0619167383390327,0.0659836393778577,0.0512502846513989,0.0045344860777466,0.2040105854574149,0.4852853598237017,0.069852265859991,COP(=S)(OC)Oc1cc(Cl)c([N+](=O)[O-])c(Cl)c1,2,2.64620892,COP(=S)(OC)Oc1cc(Cl)c([N+](=O)[O-])c(Cl)c1
1789,0.595650751806504,0.941204598755806,0.0284843326273283,0.0315769602368762,0.4655531579526691,0.0208265225705754,0.1359400037324205,0.0188803627907929,0.3468465623749555,0.4279344246203331,0.0474392576744327,1.0,0.6993467630538021,0.3572277433070296,0.2177427262566953,0.8451235977948636,0.0099489743934044,0.5535994588016897,0.0389971444478367,0.0280895348853616,0.8550217247538084,0.0240619564130122,0.045972264614597,0.0976674294523721,0.0333590028960697,0.0221350400461806,0.1745520972203114,0.4879906652035507,0.1898148946053707,Cc1ccc(S(=O)(=O)Nc2nnc(CC(C)C)s2)cc1,2,2.113151993,Cc1ccc(S(=O)(=O)Nc2nnc(CC(C)C)s2)cc1
832,0.5815806954823708,0.7459459763385947,0.0273797976998752,0.2980327555270516,0.3575046308747953,0.012180793724421,0.066027175996889,0.0050394769050991,0.3473412589144261,0.4454423590976812,9.134120781371808e-05,1.0,0.8008122388292049,0.3574197078424995,0.2877874856139374,0.95084067569547,0.0048868076169572,0.525221842982288,0.0248415078752177,0.0485116829857878,0.9952007750370286,0.0154168328399009,0.0296729278662221,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.2040017827719333,0.4852884265498342,0.2141919881941107,Nc1ccc(Cl)cc1[N+](=O)[O-],2,1.676105121,Nc1ccc(Cl)cc1[N+](=O)[O-]
6131,0.6043166350927882,0.7545649006906863,0.0232150280092638,0.3266267928331851,0.3607578458841398,0.0,0.0112712195272867,0.0156410707497076,0.3491097588099323,0.4485777854179251,9.134120781371808e-05,1.0,0.6815547856828108,0.3568795405612314,0.28488164983332,0.9483203100486508,0.0,0.5452638423833416,0.0210628401070382,0.0,0.8556882438536567,0.023850946298045,0.0260054277921668,0.0716843065406138,0.0345428495674741,0.0087666730836434,0.0348053973278443,0.4880198216616065,0.3440066555354805,O=c1nn[nH]c2ccccc12,2,2.393204931,O=c1nn[nH]c2ccccc12
10483,0.442273261383086,0.7123257586318149,0.0104119242265286,0.3266391767490871,0.2496820155995768,0.0235816948864559,0.008425980585052,0.0060968568336358,0.3489442815705483,0.4155754394790923,0.0095658209163945,1.0,0.5930690893729846,0.359491137603051,0.2287010080165092,0.9608195766435652,0.0,0.4381429803769572,0.0094466694204486,0.0,0.8566104593261283,0.0,0.012072398393609,0.0258174941318504,0.0072535438822354,0.0045344860777466,0.0348393062988613,0.4879544174131996,0.0,C=C1CC(=O)O1,2,2.139,C=C1CC(=O)O1
4915,0.4424404356576503,0.7606385521825232,0.0319364991389378,0.2779623227311845,0.4481485513761062,0.0599401723330797,0.0099437343823778,0.0296301587262791,0.3488796703266738,0.4035280285379276,0.0482058353433089,1.0,0.5645629333705157,0.3583720214417981,0.193248530462268,0.955279844102266,0.0232798059404961,0.4101499670147466,0.0289757727052315,0.0820684711735597,0.8566528660589363,0.0446703998531964,0.0298630491207143,0.1553217352182976,0.1328092194187306,0.0305866764437014,0.034852318781118,0.4878998474971235,0.0,CCOC(=O)C1CC(=O)C(=C(O)C2CC2)C(=O)C1,2,1.752523862,CCOC(=O)C1CC(=O)C(=C(O)C2CC2)C(=O)C1
11792,0.5735980482838057,0.7290265028120814,0.0207803004810071,0.286028977634614,0.3863415104846478,0.0252681807945478,0.0109498068520719,0.0236187924052751,0.3526364678826424,0.3392134955660553,0.0193148488112453,1.0,0.5675909546430895,0.3572341085159005,0.1595597935777217,0.9499378545705498,0.0060587090966886,0.6202616746034306,0.0188538280562489,0.0286317194552897,0.7122160798020954,0.0115556796277628,0.0181086358138148,0.1078788357411269,0.0239506741958061,0.0060459814369954,0.0347446094966408,0.4882607839079835,0.0926487802013183,CCNCC(O)c1cccc(O)c1,1,3.201337221,CCNCC(O)c1cccc(O)c1
6717,0.5769656415980913,0.7399614535127311,0.0094182386824758,0.3359407810841919,0.3402484215766752,0.0,0.0113950436452883,6.257541731269304e-05,0.3253631161077958,0.3350936725261412,0.0205244918101572,1.0,0.4850929061857836,0.3568273734060734,0.2195169520555097,0.948050370184839,0.0,0.5125267516465175,0.0085451051525655,0.0,0.7230990489029517,0.0161929921688284,0.0057347608696181,0.0966308864047853,0.0239506741958061,0.0052359735152472,0.0177824003945777,0.5348788128073683,0.1079462247520493,Cc1ccc(C)c(C#N)c1,2,1.64073975,Cc1ccc(C)c(C#N)c1
9398,0.9967376982141468,0.9361864144431364,0.0186187375047011,0.1190164948222675,0.5044979532334769,0.0780361495299716,0.1357036421019456,0.0280904455619444,0.3488474130278058,0.4871170925652177,0.0485939376839908,1.0,0.7741059979668806,0.3575067640977677,0.2387999531515276,0.8489287739811694,0.045010834566016,0.5418917962778556,0.0350676173200912,0.0,0.9967420574972468,0.0117206941246719,0.0591459021140399,0.0523940054077374,0.2199683545828052,0.0030418257338603,0.1745115103685481,0.4130784050224951,0.0514558144127613,CSC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C(=O)SC)c1CC(C)C,3,1.7285399069999998,CSC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C(=O)SC)c1CC(C)C
7181,0.5958540595329922,0.7628766868101464,0.0083374571943229,0.3101148663170534,0.4858819818257298,0.0,0.0118754560787954,0.0357675352712007,0.3529449397980122,0.3573317661563014,0.0294397524574623,1.0,0.4990186422076941,0.3565260577535613,0.1896033415350422,0.9466270268244492,0.0,0.4741647948207388,0.0075645193153858,0.0765338908274741,0.7348948094443234,0.052255209409597,0.0211345203085635,0.2249678662555551,0.0737783374074686,0.0250687704262463,0.0187921140879002,0.5276058960223365,0.180826409578297,Cc1ccc2c(c1)c(-c1ccccc1)nn2CCCN(C)C,2,2.291389573,Cc1ccc2c(c1)c(-c1ccccc1)nn2CCCN(C)C
11793,0.5736155594041417,0.9379557170088284,0.0182782715414002,0.256759893454283,0.427729356101868,0.0237243870493498,0.0110902652138321,0.0120055346543455,0.3489195508511995,0.3636540949834491,0.0467216441581272,1.0,0.5640470209513523,0.3571571182948275,0.1991459319608056,0.949605151097611,0.0053748415262029,0.5492282516992192,0.0165837538837305,0.0280895348853616,0.8558267248553914,0.0215006174984084,0.0183362823720255,0.1099531183816982,0.017271424783737,0.0137830271369496,0.0348149726615141,0.4879716201685866,0.0776553211580239,CCC1(c2ccccc2)CCC(=O)NC1=O,2,2.558844516,CCC1(c2ccccc2)CCC(=O)NC1=O
7601,0.442565581128804,0.7073252421146199,0.0295334428630812,0.3004751028424771,0.379486730617452,0.0489925678438977,0.0068946369549357,0.0224553625521826,0.3468281024248692,0.3960997652390328,0.0664126991678798,1.0,0.542225021913846,0.3611202038934293,0.1381173656365721,0.9689246668440222,0.0118500928581839,0.5795591477088711,0.02679549577055,0.0561790697707233,0.8558303968511188,0.0,0.0224719238745385,0.0534679433120844,0.0018133859705588,0.0,0.0348563253792598,0.4878636938192681,0.0,O=C(O)CCCCCCCC(=O)O,2,1.575702687,O=C(O)CCCCCCCC(=O)O
6140,0.5742273279777186,0.7374034905121741,0.0365565430828005,0.3530413259430712,0.3404179848404487,0.0474487740986997,0.0052968373750762,0.0239484938913783,0.3483726840187818,0.4797701577840688,9.134120781371808e-05,1.0,0.7475267506214781,0.3623197231222563,0.3181499523771727,0.9739040699921996,0.0234535259786705,0.5536003657209504,0.033167507767461,0.0,0.8563431221498526,0.0195360195360195,0.0362404611795892,,0.0512502846513989,0.0034008645583099,0.0348367771837876,0.4879621626255089,0.2455561853430921,O=C1NC(=O)C(=O)C(=O)N1,3,1.4356646569999998,O=C1NC(=O)C(=O)C(=O)N1
6309,0.5772304496583784,0.7315606421933162,0.0273837566064252,0.3458987293627854,0.3993985792880399,0.0119687072536806,0.0109485915704161,0.0125152304819553,0.3251262576629506,0.4157008838494843,9.134120781371808e-05,1.0,0.6422901554085036,0.3572286304772097,0.2847451328336716,0.9500006528165078,0.0,0.4812338634877599,0.0248450997647312,0.024338748829441,0.8543199873523574,0.0051802694592421,0.0246706891117024,0.0881211209540225,0.0145070877644708,0.0069812980203296,0.0347745298409115,0.4877343958607854,0.2434964191319941,N#CCON=C(C#N)c1ccccc1,2,1.91024512,N#CCON=C(C#N)c1ccccc1
8878,0.4413914085656112,0.4978838152615735,0.0067578534808685,0.4493083512110437,0.1572283478293697,0.0118621935246749,0.0082240690147873,0.0064171610508044,0.3401928509771507,0.3393837849319744,9.134120781371808e-05,1.0,0.5477532620785761,0.3596732794493724,0.1784766648146677,0.961807625251286,0.0,0.5396056825337572,0.0061313553995079,0.0,0.8546098147451421,0.0,0.0055000528951301,,,0.0,0.0348049351703663,0.4880213108452123,0.0,C=CC=O,0,3.439053913,C=CC=O
4161,0.6089472541621623,0.765489539471925,0.0535877590609473,0.310082830864683,0.5453039439048185,0.0362157852837298,0.0112738069851536,0.0414063373755546,0.3472647699023549,0.4417254280797179,0.0492224791221697,1.0,0.6655680845658959,0.3570136728557648,0.2403166217673673,0.9488009934672612,0.0,0.3858484020580295,0.0486198164544458,0.1028968682959475,0.8558749939368508,0.0499106926273416,0.0655475423804281,0.283395519780806,0.1610712196420689,0.0147927278573758,0.0348207097923298,0.4879706258443504,0.2493802273369305,CCCc1c(OCc2cccn3c(=O)c(-c4nn[nH]n4)cnc23)ccc(C(C)=O)c1O,2,2.021632673,CCCc1c(OCc2cccn3c(=O)c(-c4nn[nH]n4)cnc23)ccc(C(C)=O)c1O
11741,0.4433952655366833,0.941198053694295,0.0171697777073972,0.0319519565202135,0.4002023132901929,0.0311759196087684,0.1359090560462852,0.021194806120561,0.3468776132386155,0.4451898367641693,0.0175316273635084,1.0,0.69766370607369,0.3572277490201095,0.2333502579569805,0.8462941957484297,0.0100431069485116,0.5480938625557388,0.0185880282322515,0.0257235867297421,0.8554475180566055,0.0109890109890109,0.031008388221539,0.0732014124079753,0.0048356959214902,0.0060459814369954,0.2040017853011013,0.4879656639417324,0.0,Cc1ccc(S(=O)(=O)OCCCl)cc1,1,2.673291148,Cc1ccc(S(=O)(=O)OCCCl)cc1
5616,0.4415767210209962,0.7646224214455023,0.0135157069617371,0.2878407960762171,0.3738548572876559,0.0237243870493498,0.0661726922196772,0.011754967018168,0.3488858958792765,0.422242040001339,9.134120781371808e-05,1.0,0.5686047385017108,0.3582820854133412,0.5518016641532395,0.9541868222023484,0.0314606309612151,0.5397175107100243,0.0122627107990158,0.0,0.8558236632480758,0.0195360195360195,0.0347310036455688,,0.1323839235092896,0.0034008645583099,0.2040281850018704,0.4879714995249137,0.0,O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl,3,1.59734489,O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl
7811,0.5738692672407779,0.9378624510930612,0.0303489776123834,0.0157051792213162,0.4210395327592258,0.0461088476255224,0.1437061679980432,0.0459357667704828,0.3488660073149304,0.4089556042520501,0.0078380805283348,0.8791056681019269,0.7960242916881459,0.3624837234563228,0.1912439415314575,0.8234990618942558,0.0225890992378702,0.5261520875591063,0.0516729225409026,0.1238709802065321,0.8558690247133566,0.0,0.055853896677449,,0.0345428495674741,0.0,0.1749161528517379,0.4879709909707109,0.144591391720892,CNC(=O)C(SP(=S)(OC)OC)C(=O)NC,1,3.059,CNC(=O)C(SP(=S)(OC)OC)C(=O)NC
117,0.3468809022808172,0.9347464148574588,0.0,0.2422635315953726,0.2082782778593159,0.0,0.0665453409182331,0.0038963932591804,0.3523515223384208,0.2999346407503781,0.0159041325192452,1.0,0.6084031161797225,0.3637615079661515,0.335292607548218,0.980371675311182,0.0037644165305748,0.7315894517088938,0.0,0.0,0.5705175169493867,0.0,0.0161978315336091,,,0.0,0.2040281708932849,0.7957853818791292,0.0,CC(Cl)(Cl)Cl,3,1.12512868,CC(Cl)(Cl)Cl
3173,0.4429852877745521,0.936591991068178,0.0392446406302579,0.2609195177002885,0.4520159949041603,0.0833791750566418,0.0070035287536279,0.0490259447139704,0.3488704190880212,0.4413359464305217,0.0579548632381597,1.0,0.5697470225793799,0.3609098497769092,0.1542148033726727,0.967536988426999,0.0360810917043591,0.4093176073421624,0.0356064007471129,0.0,0.8571519438275874,0.0,0.0423666975768324,0.0680566158812319,0.0131805639594216,0.0,0.0348802144282076,0.4878634972319701,0.0,CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC,3,1.665892498,CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC
3692,0.1336424760807544,0.7100019274262441,0.0,0.2847933934440136,0.3327143809122252,0.0,0.0096082245512751,6.257541731269304e-05,0.3418038176284473,0.2327372068203062,0.0496900265284907,1.0,0.3664131959534312,0.3585033334871227,0.1116925379565271,0.9561937606924452,0.0,0.6064704733812205,0.0,0.0,0.5749461935878841,0.0,0.0,0.0539591394899582,0.0036267719411177,0.0,0.0023763736587202,0.7878256421849075,0.0,C=CC(C)CCC=C(C)C,3,1.344728206,C=CC(C)CCC=C(C)C
6373,0.5778439416141945,0.9360389318479682,0.0565094320948553,0.0227799405150863,0.5210972498474135,0.0,0.1358731597183137,0.0498944367467745,0.3250770433031313,,0.0569382194592989,1.0,0.595326652042019,0.3622883736001452,0.1828554058751244,0.8653674961472505,0.0144172644280975,,0.0512706309153929,0.0,0.7241350495869685,0.0,0.0500208511148357,,,0.0,0.1650666022506287,0.5348319087284399,0.2298515603932348,N#CCC[PH](CCC#N)(CCC#N)CC[PH](CCC#N)(CCC#N)CCC#N,3,1.619562866,N#CCC[PH](CCC#N)(CCC#N)CC[PH](CCC#N)(CCC#N)CCC#N
7988,0.5911678095256365,0.941166452716752,0.0472614263940299,0.0309769585131474,0.4499385591600374,0.0453228064925242,0.1359124238786588,0.0746570437417807,0.3418022561232575,0.40992623609963,9.134120781371808e-05,1.0,0.7904150285302337,0.3639896131313169,0.1756671329735163,0.8464673241523674,0.0159353717681372,0.5284244759884296,0.0458899804242021,0.1138188785781365,0.8586372145836106,0.0,0.06831220969711,0.0228617801039283,,0.0,0.204001787486061,0.4858742683775362,0.2646226283012496,CN(CCO)S(=O)(=O)CCNC(=O)N(CCCl)N=O,1,3.5460000000000003,CN(CCO)S(=O)(=O)CCNC(=O)N(CCCl)N=O
9283,0.5769657684263809,0.7517527709508711,0.0094182386824758,0.2946244104979444,0.3405540217399885,0.0,0.0660689254681187,6.257541731269304e-05,0.3253647720368087,0.3625938794343576,9.134120781371808e-05,1.0,0.6504507444933588,0.3572365136266626,0.4000687630886456,0.9497648678561004,0.0,0.5152626010404093,0.0085451051525655,0.0,0.7231007733561,0.0161929921688284,0.0174096451575395,0.0832281087273516,0.0345428495674741,0.0052359735152472,0.2040105703935392,0.5348788177411676,0.1078694844203655,N#Cc1c(Cl)cccc1Cl,2,1.695860556,N#Cc1c(Cl)cccc1Cl
7869,0.4423072046772827,0.7363665031190854,0.0153724341336922,0.2742311784226275,0.3568391654789911,0.0353011962482369,0.0061259199684363,0.0251164715895361,0.349143196932898,0.4388576975340005,0.0574873158318387,1.0,0.5305693726656868,0.3618610116586789,0.1372206048099055,0.9724065867500687,0.0,0.413108789825003,0.0139473069808372,0.0,0.856544832434449,0.0246523367723394,0.0186873163431326,0.0304212669098123,0.0345428495674741,0.0188353789328481,0.0348416603052211,0.4879382717334121,0.0,CCCCOC(=O)C1OC1C,1,2.52,CCCCOC(=O)C1OC1C
88,0.4421538960817612,0.9378595556842516,0.0140659949721886,0.0244090262013332,0.4228344336184015,0.0336788742236962,0.1391438309714099,0.0134201716986649,0.3516403253046358,0.4586524368629704,0.0290133267232692,0.8642379531045847,0.6396642228746398,0.3572763866406687,0.1882377870297545,0.8419620171734087,0.0067472271147498,0.5415126455129045,0.0253731075232125,0.0251673370741379,0.854598137804587,0.0063445084526332,0.0328935025631156,0.0506213731337468,,0.0069812980203296,0.1745771084891316,0.4881261083699155,0.0,CCOP(=O)(OCC)SCc1ccccc1,2,2.59592189,CCOP(=O)(OCC)SCc1ccccc1
888,0.4403215367038877,0.7388696592580294,0.0233258773926641,0.2599721980335998,0.3459884351721033,0.0487071835181099,0.0065322367964257,0.0484260292313369,0.3545279674260749,0.357904780128134,0.0361190704168532,1.0,0.5788640637965758,0.3614230717963832,0.1576239384078101,0.970325416954113,0.0121174181933772,0.5037133404418677,0.0211634130134156,0.0,0.8535350727220319,0.0537727358979157,0.0251593484365261,0.0554854058182344,0.0575264994862477,0.034651022771037,0.0347756283169123,0.4881891019483956,0.0,OC1COC2C(O)COC12,3,1.164731619,OC1COC2C(O)COC12
8796,0.1398110886878183,0.9361478431225252,0.0,0.2657585371894381,0.3398833024598953,0.0,0.0110917930500262,6.257541731269304e-05,0.353415357053571,0.2851760248861026,0.038731355634728,1.0,0.3818379285883065,0.3571394841537635,0.1540003174855146,0.94952316529946,0.0,0.5970587038696971,0.0,0.0,0.5864990154555182,0.0044862449501523,0.0,0.0392661070671372,,0.0069812980203296,0.0027433002519238,0.7856422641656806,0.0,CC(C)(C)c1ccccc1,2,1.644236409,CC(C)(C)c1ccccc1
9895,0.9969804394865628,0.9365006739065048,0.0289910726657297,0.2752741452306799,0.5166263871912175,0.0651741149767461,0.0111507338390226,0.0062954657452067,0.3253544255359804,0.4686314367218846,0.0274168076642684,1.0,0.7194902641136399,0.3572518977369153,0.3007244457232054,0.950107713181096,0.0294254734915238,0.5204503417668085,0.0263034069072035,0.0,0.9970786660936828,0.0176865462444915,0.0665349310216628,0.1562295914673647,0.0274485707073894,0.012091962873991,0.0609033563089868,0.4130334295721265,0.2289900760759737,N#CC(N=Nc1ccc(C(F)(F)F)cc1)N=Nc1ccc(C(F)(F)F)cc1,2,2.7983058460000003,N#CC(N=Nc1ccc(C(F)(F)F)cc1)N=Nc1ccc(C(F)(F)F)cc1
9010,0.5815755226648702,0.7462096517336585,0.0318454442882875,0.2967162538096172,0.3873855475169429,0.0366770776463699,0.0660272126063757,0.0162358704725341,0.3468508862472582,0.4523032886115606,9.134120781371808e-05,1.0,0.7755920368012397,0.3572431960843224,0.3272865026636101,0.9499084656049948,0.0164570717241758,0.5250266292924735,0.0288931592464215,0.0265388823119662,0.9952010559777276,0.0128886858791925,0.0352354827698018,0.0912074114891395,0.0426752498792811,0.0052359735152472,0.2040017836554223,0.4852862228476313,0.0967937011331611,O=C(O)c1ccc(Cl)c([N+](=O)[O-])c1,2,1.806104569,O=C(O)c1ccc(Cl)c([N+](=O)[O-])c1
10868,0.440085662294001,0.9351949131809744,0.011662938696332,0.2653174169761161,0.381112438860722,0.0243535917590549,0.0075859451308691,0.0242443023243248,0.3524242833407986,0.2498898072327612,0.0866528505501722,1.0,0.4492612837256907,0.3605034930937564,0.092547113348764,0.9659118279169182,0.0,0.4876687218041753,0.0105817065067078,0.0311036371654511,0.8535838026394652,0.0,0.0116824876120087,0.0338304877830428,0.0145070877644708,0.0,0.0347606782980846,0.4881987929502219,0.0,COC(C)(C)CCCC(C)C(C)O,2,1.622629349,COC(C)(C)CCCC(C)C(C)O
48,0.4395929787570205,0.7514014919336923,0.016017735901344,0.3289148466009939,0.3211559023684959,0.0252681807945478,0.0109699560949679,0.0103867997195363,0.3542930050792214,0.3607794678030427,0.0103079165089854,1.0,0.5463669036353905,0.3571987475523533,0.2014260702296633,0.9497188334382524,0.0,0.6223970134176608,0.0145327849715342,0.024338748829441,0.7124280684815404,0.0179449798006093,0.0115993154098898,0.0591963696329168,0.0345428495674741,0.0052359735152472,0.0347446544362281,0.4882608159879826,0.0,Cc1c(O)cccc1O,1,2.792878247,Cc1c(O)cccc1O
16,0.5736029556430731,0.7582562792071351,0.0188285595518517,0.2935196138195666,0.4902756829414051,0.0353011962482369,0.0660694460206554,0.0196425387308835,0.3491176515979077,0.4286715729821641,0.0205244918101572,1.0,0.654165260799391,0.3571928306995537,0.2442160538534803,0.9495874925905547,0.0059250464290919,0.443407339265518,0.017083026526104,0.0289035036829259,0.8565706955048118,0.0275154693858403,0.0375455463511884,0.1919086238483288,0.1213373412941467,0.0105804675147421,0.2040105807261268,0.4879514352675238,0.0562089940791152,CCOCOC(=O)c1ccccc1Nc1c(Cl)ccc(C)c1Cl,1,3.062150642,CCOCOC(=O)c1ccccc1Nc1c(Cl)ccc(C)c1Cl
6016,0.574715407433114,0.7427241287482117,0.005103030542964,0.3328423723120585,0.3605433610111396,0.0,0.0117186439033891,0.0051008047451051,0.354820885436922,0.3392067539950023,0.0103079165089854,1.0,0.4810624671674383,0.3565261747883185,0.2369719322962141,0.9466479584004742,0.0,0.5235871157011236,0.0046299455828738,0.050673107861276,0.7152351861382575,0.0248015434555316,0.0067623603967088,0.1177017679324843,0.0239506741958061,0.0099191705986397,0.0175680105703994,0.5354241093422323,0.1157171615876099,Cc1ccc2ncccc2c1,2,2.252819669,Cc1ccc2ncccc2c1
2659,0.5749016511782294,0.765141735986469,0.0248698509471683,0.2766113043536531,0.4771221340469339,0.0118621935246749,0.0109163615016447,0.0159852298733252,0.3472918376318089,0.4218472876114085,0.0576803150518898,1.0,0.5753832140157987,0.3574084699939407,0.2142099495075918,0.9509079403543133,0.0,0.525025804490749,0.0225642499236723,0.0791289224730729,0.8558437202950185,0.0314582600066676,0.0249121544792724,0.2134579588828438,0.1639683612857411,0.0199157318880729,0.0348150860050597,0.4879708033592126,0.1193844914139237,CC(=O)c1c2c(c(C)[nH]c1=O)CC(c1ccncc1)CC2,1,3.283,CC(=O)c1c2c(c(C)[nH]c1=O)CC(c1ccncc1)CC2
11925,0.5740445563834504,0.7373834351677349,0.0049367564678635,0.2887082948267326,0.4916912140711361,0.011719501361781,0.0660275128535672,0.0315426080321279,0.3548172840077844,0.3263213603382271,0.0375217126358162,1.0,0.535507094286355,0.3570375590398219,0.1966183486362476,0.948956937129971,0.0,0.5059873516995985,0.0044790862233077,0.0506045201291112,0.8533601948184524,0.0230804575396381,0.0200372805611575,0.2200446491184602,0.0391923478606474,0.0302344442861284,0.2040017872125797,0.4882402977725432,0.0599576381650573,Clc1ccc(C(OCCN2CCCCC2)c2ccccc2)cc1,2,2.220364893,Clc1ccc(C(OCCN2CCCCC2)c2ccccc2)cc1
311,0.9958090250780712,0.7726654219685928,0.0321859102515885,0.2289905053740944,0.5142369057562418,0.0462209889141975,0.2091795772573556,0.0204925944073868,0.347187623295712,0.4591555383009517,0.0194060536876056,1.0,0.771036336486881,0.3568682735208399,0.3034767506215635,0.9482768248932832,0.0351350620963899,0.4748850550007613,0.0292020617445807,0.0439058102198116,0.9953483598949072,0.044803052487569,0.0557627002717637,0.2676930781501038,0.1392998047737882,0.0131926386771424,0.5908965440423792,0.4132078749542477,0.1075929926358865,O=C(O)Cn1c(=O)n(Cc2ccc(Br)cc2F)c(=O)c2ccc(F)cc21,2,2.297353154,O=C(O)Cn1c(=O)n(Cc2ccc(Br)cc2F)c(=O)c2ccc(F)cc21
5014,0.9956565715679464,0.9598817009421337,0.0547120885211504,0.0333522912962963,0.5528723448777747,0.1022948260224764,0.135861420499827,0.0594326125235496,0.3455651072364475,0.5132329874114979,0.0942755021861531,1.0,0.6310690281258683,0.3575771929230975,0.191586201220758,0.8474994763752611,0.0682368882890207,0.5323987197574314,0.0526499164885687,0.0732679372434588,0.995193056812565,0.110804599925244,0.0596752458551038,0.2258407484488249,0.0848822163607526,0.0747678556158967,0.1745527749492589,0.4132593746191783,0.0,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COS(=O)(=O)O,3,1.799369042,CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COS(=O)(=O)O
9723,0.5764116556526144,0.7739456944252906,0.0187018745422514,0.3242060575398476,0.4754605444667112,0.0,0.0107037184868268,0.0235449731918187,0.3417529596428104,0.4617973219269182,0.0199652727488814,1.0,0.5982761248741071,0.3574495305159195,0.1994019416223509,0.9510892430641696,0.0,0.4650011572964773,0.0169680860616727,0.115204977166927,0.8559159915115773,0.0210103299218088,0.0332873414532637,0.1276638934162704,0.071686106072974,0.0097019896669776,0.0348155787340001,0.4879707588046139,0.1918216549579498,C=CCn1c(C)c(N(C)C)c(=O)n(-c2ccccc2)c1=O,2,2.075162069,C=CCn1c(C)c(N(C)C)c(=O)n(-c2ccccc2)c1=O
6771,0.5769671280568913,0.7585275836025323,0.0314931016053365,0.3095858941070316,0.5057694036111953,0.0479352866455109,0.0119626050544692,0.025633344932228,0.3253574142354369,0.3962435024584521,0.0190403006249754,1.0,0.5762504749367364,0.3565366569775141,0.2310541736717919,0.9465850430367028,0.0059250464290919,0.3745232102205612,0.0285734810797219,0.0487619570549006,0.8556855010602372,0.0188198835219952,0.0296382791987669,0.3254264009210028,0.0907628088990694,0.012091962873991,0.0348431306121754,0.4879275222424132,0.0436298815999159,COc1ccc(C(=C(C#N)CCC(=O)O)c2ccc(OC)cc2)cc1,1,3.000482997,COc1ccc(C(=C(C#N)CCC(=O)O)c2ccc(OC)cc2)cc1
1864,0.5750318895600397,0.7315246564534259,0.0099962390387774,0.3097737546892722,0.3604645793161761,0.0,0.0097713631956132,0.017490658011941,0.6192035331571848,0.3187274704839367,0.0190403006249754,1.0,0.5286706772879272,0.3582618075525401,0.2076822990486773,0.9552572980687114,0.0,0.5026516596837256,0.0090695210215333,0.132177073354017,0.7164611598097453,0.0155408083777263,0.0133458644020533,0.0888535181043874,0.0145070877644708,0.0140112726079311,0.017594030848739,0.5353434294524235,0.228373741850604,c1cncc(C2=NCCC2)c1,2,1.891925306,c1cncc(C2=NCCC2)c1
3506,0.5734296377616899,0.9409836147028088,0.0421267245986658,0.0322161112172395,0.3729213191785103,0.0320905086442613,0.1359165664584462,0.013174307200049,0.3457623335513084,0.4503014193278827,0.0073150520623366,1.0,0.7827537322089437,0.3574147322115336,0.2281249900785777,0.8461938333233424,0.0100431069485116,0.566287260927194,0.0412312997252204,0.0,0.8550247987278432,0.0149541498338411,0.0355178320982128,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.1745516885848191,0.4879633195657894,0.1826469274459055,Nc1ccc(S(=O)(=O)O)cc1N,2,1.835147489,Nc1ccc(S(=O)(=O)O)cc1N
2459,0.4424825978820816,0.9390045185210696,0.0350402818741463,0.2402406371377453,0.5359629677674482,0.0600828644959736,0.0098609901867878,0.0287975563860307,0.3471575160353525,0.3940153846021402,0.1160113844885568,1.0,0.5068730523741466,0.3588310456810521,0.1629596453233252,0.957689310727374,0.0112998879552949,0.5200466154010213,0.0317918140837987,0.1900263437499559,0.8561701603823215,0.0876448842798548,0.0290315620098598,0.3249937619590594,0.1843463117053135,0.0740675571786802,0.0348554427727998,0.4878945654759168,0.0,C[C@H](CCC(=O)O)C1CCC2C3C(=O)CC4CC(=O)CC[C@]4(C)C3CC(=O)[C@@]21C,2,2.003,CC(CCC(=O)O)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C
557,0.5956510697207273,0.9361498444053894,0.0182466002890001,0.1127002410661434,0.4006016951993324,0.0118621935246749,0.1358731261050303,0.0229200985362612,0.3472569818598323,0.4002481760804895,0.038731355634728,1.0,0.7559394532612821,0.36028174976882,0.2130694743783083,0.845137691552644,0.0053265731627916,0.5477316929163564,0.0266985147536861,0.0545211208581261,0.8556508983944418,0.027966811250859,0.0382222664842632,,0.017271424783737,0.0126250430292799,0.2040017865092487,0.4880207610767324,0.2726102527695601,CN(C(=O)Cl)c1nnc(C(C)(C)C)s1,1,2.669733306,CN(C(=O)Cl)c1nnc(C(C)(C)C)s1
9878,0.5744394458365882,0.9349786776725522,0.0195609572636037,0.1176221994701633,0.4552380746322235,0.0237243870493498,0.1355942760246996,0.0257490823898615,0.3489147932207255,0.413120943372457,0.0719482425065766,1.0,0.7557874444162705,0.3605760286871476,0.2168662581245423,0.8507691791495527,0.0150848426381217,0.5553911484456823,0.0268350065551983,0.052269260646247,0.855846139754957,0.0355519293372279,0.049112840322339,0.0712459094495824,0.0512502846513989,0.0183950716691498,0.2040282016536273,0.4879712931843539,0.1384820932131703,CCCCC(CC)C1NC(=O)N(SC(Cl)(Cl)Cl)C1=O,2,2.47487252,CCCCC(CC)C1NC(=O)N(SC(Cl)(Cl)Cl)C1=O
1972,0.6024114406139287,0.9413899570178564,0.079665076505869,0.0320193725211942,0.5721852516494543,0.0760432108131976,0.1359582552994092,0.0533545292763957,0.3449565449698827,0.4615257504684955,0.0162303127096417,1.0,0.853947217921,0.3567859926559079,0.3321711048495913,0.8460984251682399,0.0415515778779298,0.5244946728420723,0.0782995995043192,0.0,0.8558628921411333,0.048629875528053,0.1064300715645161,0.2261488072903628,0.2244389856027243,0.0184837307629112,0.2040106013507915,0.4878236837894761,0.2124136388522585,O=C1c2c(cc(S(=O)(=O)O)cc2Nc2nc(Cl)nc(Cl)n2)C=C(S(=O)(=O)O)C1N=Nc1ccccc1,3,1.884186207,O=C1c2c(cc(S(=O)(=O)O)cc2Nc2nc(Cl)nc(Cl)n2)C=C(S(=O)(=O)O)C1N=Nc1ccccc1
3190,0.5769773095660902,0.9379496874911888,0.0107009244046794,0.2525619611694255,0.4453732178437538,0.0,0.0111221382638818,0.0253721997245159,0.3253978014360249,0.321293760482928,0.057121095990614,1.0,0.467973991859375,0.3571400664350797,0.1512258625968047,0.9495438358178162,0.0053748415262029,0.5034425730021748,0.0097088773549325,0.0264315859727644,0.7231012318143145,0.0044862449501523,0.0123430363011302,0.1010715216359033,0.016606469981961,0.0069812980203296,0.0177829558158568,0.5348754530827478,0.1290748550788923,CC(CC(C#N)(c1ccccc1)C(C)C)N(C)C,1,2.990129206,CC(CC(C#N)(c1ccccc1)C(C)C)N(C)C
10475,0.4413979925368363,0.7459711795467251,0.0067578534808685,0.3055724809204697,0.3607578458841398,0.0118621935246749,0.0112420611716409,0.0059087712177403,0.3491787330341157,0.3280149071119591,0.0285147803335563,1.0,0.4787549933381174,0.356996953397729,0.2169144943476239,0.9487948279601328,0.0,0.5270458150631135,0.0061313553995079,0.0524282837148027,0.8556418082037831,0.023850946298045,0.0059021263312494,0.1307316038130467,0.0345428495674741,0.0156650790013074,0.0348050373204386,0.488021200737608,0.0,O=C1CCCc2ccccc21,2,2.215,O=C1CCCc2ccccc21
195,0.4427029263508084,0.937863192824745,0.0281319899443773,0.0157048131488935,0.4694367158940334,0.0695478503490844,0.1437062933597085,0.0451701942955818,0.3488777804825672,0.4206108378822538,0.0566946702564209,0.8781486622083481,0.6699331661696053,0.3619470593857655,0.1715966274379639,0.8234989321502225,0.0227124291067189,0.4099172208575607,0.0496614644133546,0.0622072743309023,0.8568907770892678,0.0,0.056848112366527,0.0641982121878369,0.0239506741958061,0.0,0.1749161581814529,0.4878635251516755,0.0,CCCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCCC,3,1.776238562,CCCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCCC
9171,0.4434042249490653,0.9398470771980778,0.0215245749124091,0.0319694702977677,0.2693948746824149,0.0320905086442613,0.1359211621528081,0.0248052544997576,0.3457795248936999,0.4280227975654484,9.134120781371808e-05,1.0,0.7146497581567207,0.364102793618534,0.2044610378113038,0.8462421745674972,0.0100431069485116,0.5586243165880312,0.0364756380093748,0.0251673370741379,0.8550221413752412,0.0,0.0290921118147548,,,0.0,0.1745531934912251,0.4879636860315903,0.0,O=S(=O)(O)CCS,2,1.50551968,O=S(=O)(O)CCS
3871,0.9956563509130768,0.7493120361871732,0.0332389793938914,0.3035563875466549,0.4438898623224246,0.0227245460207992,0.0076866276829551,0.0224303772358992,0.3488359475318595,0.4860607538048735,0.0482058353433089,1.0,0.7038382217241828,0.3600854729650962,0.1786496360588842,0.9639878440542968,0.0229260925255977,0.5316398675800986,0.030157504355166,0.0286317194552897,0.9951933007282544,0.0174717961865183,0.0438935713341442,0.0651776119254873,0.0380193254137702,0.0035123978125444,0.060828778634012,0.413259538291938,0.2140994493458005,CCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O,1,2.982245912,CCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O
11364,0.442292667295532,0.7069573586078809,0.0104119242265286,0.2996678177379577,0.2666720494210046,0.0235816948864559,0.0660244462620678,0.012228949968717,0.3417623186307379,0.462524480685591,9.134120781371808e-05,1.0,0.6952559932403728,0.3596990210132146,0.2335038329761622,0.9620186701234223,0.0053882380972159,0.4292986664481009,0.0094466694204486,0.0507512939755475,0.8565166044825583,0.0,0.0175037720758646,0.0105399478433887,,0.0,0.204001781590576,0.4879544414289667,0.0,C=CCOC(=O)Cl,1,2.693723346,C=CCOC(=O)Cl
5540,0.5732461262201374,0.9363789940998888,0.0212632870801084,0.2526576763938166,0.541769304844692,0.035158504085343,0.0118036373035709,0.0262065763491463,0.3524351893528997,0.369750520027981,0.0462540967518062,1.0,0.523285587028842,0.3568895840847745,0.201117989590242,0.9482547204437988,0.0055595223406923,0.3753586954549284,0.0192920385768933,0.1312881534023699,0.8541217548246498,0.0422818729152641,0.0254752292294562,0.3801072977050463,0.145213076251479,0.0219656453513169,0.0347738132800662,0.4881773932215355,0.035737672640865,COc1ccc2c(c1)OC(C)(C)C(c1ccccc1)C2c1ccc(OCCN)cc1,2,2.906897213,COc1ccc2c(c1)OC(C)(C)C(c1ccccc1)C2c1ccc(OCCN)cc1
5300,0.4424004083983113,0.7078164132416399,0.0213741364635087,0.3215013282027253,0.3930560110561135,0.058740198971799,0.0074256161747883,0.0466780355107566,0.3417709546240344,0.4302628505736772,9.134120781371808e-05,1.0,0.5594253055635791,0.360408159532405,0.1431994602746247,0.9653837505453076,0.0,0.3763824180762392,0.0193926114832707,0.0,0.8565701781965178,0.0,0.0314440910801866,0.0190366197038027,,0.0,0.0348481111720971,0.4879174334528769,0.0,C=COCCOCCOCC(=O)OC,3,1.268,C=COCCOCCOCC(=O)OC
5562,0.5740521340693554,0.9352113348708566,0.0153486806943922,0.1195370812277779,0.4988079103374671,0.0353011962482369,0.1355939921915904,0.0233606237428866,0.3490942392554242,0.4738036750285488,0.0557040943841017,1.0,0.6012303353310358,0.3572206229137226,0.217196686685892,0.8506984661894551,0.006048062309157,0.3877995231847777,0.0230132361128571,0.1046766876708349,0.8566551730649352,0.0639766781018268,0.0330904423122938,0.1646983410049139,0.0581825000111834,0.0354513417121665,0.1745021807236785,0.4879386498809896,0.0550894335898076,Cc1ccc(SN(C)C(=O)Oc2cccc3c2OC(C)(C)C3)cc1,0,4.137920983,Cc1ccc(SN(C)C(=O)Oc2cccc3c2OC(C)(C)C3)cc1
8441,0.439426055783809,0.9349709864905598,0.008008867950672,0.2658247610410231,0.2930570363628807,0.0126340903972739,0.0072124562691653,0.0108867060429725,0.3524221837061264,0.2399348677949493,0.0674293429467405,1.0,0.4284499156363017,0.3607488965756017,0.0831845781411222,0.9670721879442004,0.0055595223406923,0.6734143717340815,0.0072663924857671,0.0,0.7121578197936036,0.0,0.0055498077243946,,,0.0,0.0347353648712594,0.4883122937822494,0.0,CCCCC(C)(C)O,2,2.151407225,CCCCC(C)(C)O
6281,0.5775937436868859,0.7204963978787571,0.0284882915338783,0.2872191161667712,0.4241124672981321,0.011719501361781,0.0060895979166408,0.0350880542271048,0.3524254620101728,0.412576752055999,0.0491308074672149,1.0,0.6010617948757927,0.3617204649817725,0.1411176794076626,0.9720331407368672,0.0,0.4093321217039651,0.0258472369389917,0.0550633054280542,0.853602025310048,0.0126890169052664,0.0399020152952483,0.0312017366365502,0.0345428495674741,0.0024334605870882,0.0347572857721093,0.488220867118501,0.3952577716845984,CCNc1nc(NC(C)CC)nc(OC)n1,2,2.352753481,CCNc1nc(NC(C)CC)nc(OC)n1
10034,0.5735983689090653,0.7455755885344579,0.0120707060709831,0.2758229060169995,0.4673657508827994,0.023439002723562,0.0110413178303502,0.0328225726920157,0.625459129137887,0.3395295389658235,0.0652030561689679,1.0,0.5156811482653716,0.3571929513675903,0.1561433050242082,0.9497457307041056,0.0,0.3833202114959213,0.0109516711265961,0.0572634389105794,0.8536925836934321,0.0209347196728729,0.0202303112654777,0.2111032262020643,0.0391923478606474,0.0373293078649557,0.0347628103346198,0.4881890185727753,0.0626994870635261,c1ccc(C2CCCCC2)c(OCC2CNCCO2)c1,2,2.390733297,c1ccc(C2CCCCC2)c(OCC2CNCCO2)c1
11598,0.5751423238138489,0.7418761840983568,0.023302123953364,0.3326957377834161,0.466163363471562,0.0237243870493498,0.0119018496229962,0.012354815148796,0.3411460678059862,0.3721830760922813,0.0205244918101572,1.0,0.596463602876319,0.3565244123199156,0.2699530096634654,0.9465441054400856,0.0,0.5604474807655042,0.0211418616763348,0.0,0.85587614736806,0.02732969041624,0.0244689255700023,0.2166622746082667,0.076442660709053,0.0104719470304945,0.0348152361978203,0.4879687195398051,0.1227358645578783,Cc1cc(-c2ccc(N=C=O)c(C)c2)ccc1N=C=O,2,1.982580281,Cc1cc(-c2ccc(N=C=O)c(C)c2)ccc1N=C=O
878,0.1405814004249392,0.7438483143232001,0.0,0.0561555717006253,0.4595428125283894,0.0,0.1357374095052629,6.257541731269304e-05,0.6191883833599937,0.3098899723022565,9.134120781371808e-05,1.0,0.4505618001906905,0.3574675182418379,0.2604046539641333,0.8672243886857988,0.0078628542142098,0.5928064315143943,0.0048813778488173,0.0,0.5763068495849281,0.0155408083777263,0.0076120872413328,0.2047262457697773,0.0217606316467063,0.020943894060989,0.1650529039109921,0.7861164577461159,0.0,c1ccc(P(c2ccccc2)c2ccccc2)cc1,2,2.573687005,c1ccc(P(c2ccccc2)c2ccccc2)cc1
8106,0.4423338585513099,0.7264969677268298,0.0184207921772006,0.2933667984759294,0.269368765127937,0.0362157852837298,0.0053632774687351,0.0246165652660999,0.3489608761177916,0.4267653659917457,0.0193148488112453,1.0,0.5675981276590575,0.3623616905202277,0.1339315818715771,0.9745571709121812,0.0119837555257806,0.4081439614966653,0.0167130619062157,0.0,0.8565163142401878,0.0,0.0172561467157786,,0.0145070877644708,0.0,0.034842503369157,0.4879367752041128,0.0,COC(=O)C(C)O,2,1.473403544,COC(=O)C(C)O
12499,0.5742735398721306,0.7521485756563772,0.0060452503018666,0.2788463070032347,0.4775380628692035,0.0,0.0660274671295317,0.0258805895575799,0.3529452172408728,0.3296964092228361,0.0277726847409654,1.0,0.5305253445695955,0.3569285570624756,0.204104090838653,0.9485193661402213,0.0,0.5306737508954553,0.0054848152870817,0.0976240688753961,0.7117739259623803,0.0371736946416359,0.0194835171023177,0.2688513163995793,0.1055262482315027,0.0152089350886782,0.2040017864132553,0.5355261165154872,0.1217311707141464,CN(C)CCCC1c2ccccc2Nc2ccc(Cl)cc21,1,2.899686265,CN(C)CCCC1c2ccccc2Nc2ccc(Cl)cc21
10663,0.58846371709143,0.7168097870052966,0.0302737583879332,0.1184581111420187,0.4891398156443842,0.0235816948864559,0.1356453483102063,0.0276998442652348,0.3491012340585435,0.38420835314596,0.0279407320719979,1.0,0.7405461583198125,0.3574603102727163,0.255707903927212,0.849359405488486,0.0,0.4313555079340181,0.0365546595786713,0.0734989174180086,0.8556613378043946,0.0228668157037336,0.0518331778223865,0.1465372045870369,0.0432930187147654,0.0096735702991928,0.2040017896618196,0.4880098209613664,0.2171051595334893,CC(C)=NNC(=O)CSc1cc(Oc2ccc(Cl)cc2)ncn1,1,2.892,CC(C)=NNC(=O)CSc1cc(Oc2ccc(Cl)cc2)ncn1
11196,0.5752786033495345,0.7611529644420669,0.0206694510976068,0.3324631496614306,0.4042923580038329,0.0227906934468565,0.0109990013405978,0.0105255839290599,0.3472863818716637,0.4988589088629168,0.0103079165089854,1.0,0.6360034061251406,0.3571614574116711,0.2439643156634239,0.94960767373001,0.0057133850297982,0.4250598648913163,0.0187532551498715,0.0551706017672559,0.8580819342955261,0.0473065512092471,0.0253387484860377,0.0998145112980487,0.0610292439899824,0.0179668595703718,0.0348861576294321,0.487762819177948,0.0949618881979952,CC(=O)c1ccc2c(c1)oc(=O)n2C,2,1.7373880430000002,CC(=O)c1ccc2c(c1)oc(=O)n2C
7267,0.4439936116587335,0.5297350791613027,0.092052495100853,0.2988614005616181,0.708846264120526,0.2821826217182377,0.0074306761301613,0.3191282001802024,0.3524254231372974,0.3497269183943907,0.1050527135947942,1.0,0.5198705822248397,0.3609926038677427,0.1158974839272958,0.9683666560848512,0.0,0.4938313906913489,0.0835186149674035,0.0289035036829259,0.8567570910753396,0.0,0.1583738681022881,,,0.0,0.0349765866569946,0.4881875989274349,0.0,CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,2,2.534953207,CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
7183,0.6024006349170381,0.935405969854816,0.0177952849422989,0.2701516751018232,0.3343196884589607,0.0126340903972739,0.0067868622219097,0.0166112065378025,0.3524163888882371,0.2973173320148907,0.0677950960093707,1.0,0.5479530883725603,0.3610559007486396,0.102375020606031,0.968816208557079,0.0056825382207575,0.5156577184322828,0.0161455433630861,0.0,0.7401146696403568,0.0,0.0182660711275802,,,0.0,0.0347354069447983,0.4883121610635702,0.2392762136851897,CC(C)(C)N=NC(C)(C)O,1,2.641823571,CC(C)(C)N=NC(C)(C)O
6208,0.581575794179763,0.7400975746451215,0.020732793602407,0.2962870445809297,0.4467289232090266,0.0239002950862021,0.0660691726967492,0.0050394769050991,0.347337166992771,0.4283094674849364,9.134120781371808e-05,1.0,0.7274672388375908,0.3574325517607145,0.3338840304786093,0.950706174403108,0.0048868076169572,0.4138318026542921,0.0188107253820872,0.075050565297754,0.9952012185251864,0.025602933929826,0.0366313638959499,0.167951697264695,0.0447012572688559,0.0112819549522427,0.2040105769354421,0.4852873958883319,0.0700554218427812,O=[N+]([O-])c1ccc(Oc2ccc(Cl)cc2Cl)cc1,2,2.050862934,O=[N+]([O-])c1ccc(Oc2ccc(Cl)cc2Cl)cc1
5223,0.4402926579217519,0.5113698325026538,0.0109622122369801,0.3215063000585068,0.3490461679268912,0.035158504085343,0.007425176068298,0.0334565661206933,0.3417791314747495,0.3285441331487478,0.0103079165089854,1.0,0.5141946570716189,0.3604081595412655,0.1165261793264015,0.965383750663664,0.0,0.3763970953491116,0.0099459420628221,0.0289035036829259,0.8536127593649642,0.0,0.0193807779834413,,,0.0,0.0347725097516649,0.4881885563031807,0.0,C=COCCOCCOCC,3,1.2,C=COCCOCCOCC
7230,0.5740454252034832,0.7522210362417463,0.0221065341752607,0.3194381649838527,0.519461954099716,0.0471633897729119,0.0116316810457631,0.0434230852488788,0.3488883076856818,0.4013790564088235,0.0397479994135888,1.0,0.5561893966565256,0.3568511239973749,0.2009748446152625,0.948055528558206,0.0,0.3861879031960511,0.0200571110432642,0.0773092171141717,0.8566027385248461,0.0241425808718403,0.0323819600070488,0.2926921418930759,0.1113046304522762,0.0112819549522427,0.034846625178471,0.4879097631999675,0.0487550890146144,CCN(CC)CCOC(=O)Cc1ccc2c(c1)OCc1ccccc1C2=O,1,3.389101083,CCN(CC)CCOC(=O)Cc1ccc2c(c1)OCc1ccccc1C2=O
6834,0.5740558477403763,0.7400857854011755,0.0306656901363843,0.269586468005964,0.4831175016500338,0.0713742893690729,0.0106973386768534,0.0686255001120348,0.3491604731326944,0.459884167222645,0.0181052058123334,1.0,0.6162297739129403,0.3574500583938337,0.1927917382138341,0.9509614528044996,0.0181654805025343,0.3858782751606399,0.0278227761714049,0.0572634389105794,0.8565943680645849,0.0274536659540653,0.0460766033816795,0.1622484246441106,0.0507696226110355,0.0196829350616398,0.0348494695217432,0.4879170338525802,0.0622628989902566,O=C(OCC(O)C1COc2ccccc2O1)N1CCOCC1,2,2.314313934,O=C(OCC(O)C1COc2ccccc2O1)N1CCOCC1
1869,0.6153172564152316,0.9591766684650984,0.0402581207070607,0.2356555141452393,0.5062259225619132,0.0369876821563288,0.0114513689377284,0.0531280674856409,0.3413630182519159,0.3888330723737422,0.0810818388720753,1.0,0.6335415138108473,0.3568851105414666,0.2051313776706664,0.9482282148778848,0.0169930729635839,0.3892606162976172,0.0365259244625635,0.0722578801296931,0.8557117751125266,0.1072372210142665,0.0448374434112835,0.2225029429000845,0.1273863596727902,0.0440378184472485,0.034763306910704,0.4882060946571837,0.2023070490931037,CN1CCC23c4c5ccc(O)c4OC2C(N=[N+]=[N-])CCC3(O)C1C5,1,3.237612517,CN1CCC23c4c5ccc(O)c4OC2C(N=[N+]=[N-])CCC3(O)C1C5
6304,0.4422615213304099,0.5099524290042359,0.0104119242265286,0.3036455211301441,0.312211514660581,0.0235816948864559,0.0065196505040636,0.013284044807376,0.34177947550909,0.476147306377691,0.0482058353433089,1.0,0.4928210976876827,0.3613932356390717,0.1117964503739083,0.9703158188290412,0.0,0.4113109959977543,0.0094466694204486,0.0,0.8552737894288697,0.0,0.0120534759485851,,,0.0,0.0348391457165628,0.4879544605824683,0.0,CCCCCCOC=O,3,1.239506356,CCCCCCOC=O
828,0.575141651681079,0.9367621310746288,0.023302123953364,0.2676334005736959,0.445085478052708,0.0237243870493498,0.0112991682106515,0.012354815148796,0.3411465797336523,0.3631387074653666,0.0573039725219291,1.0,0.5922119302685604,0.3569665723023154,0.2039013717241797,0.9486950365881588,0.0109957148125361,0.5547528756790896,0.0211418616763348,0.0,0.855875555916144,0.0073260073260073,0.0240365931678822,0.0731742453890186,0.0072535438822354,0.0060459814369954,0.0348152248288638,0.4879687195415922,0.1330330631131362,CC(C)(N=C=O)c1cccc(C(C)(C)N=C=O)c1,3,1.629152257,CC(C)(N=C=O)c1cccc(C(C)(C)N=C=O)c1
2295,0.5735993416787644,0.7355893180950238,0.0287891684316791,0.2725930417577696,0.4724998188018715,0.0379022711918217,0.0112054450517755,0.0282725147233228,0.3544256412391938,0.3423927364691858,0.0377045891671313,1.0,0.5566609402974493,0.357230197274209,0.187753463993741,0.9499205199374208,0.0060587090966886,0.6119594519000395,0.0261202205420161,0.0264315859727644,0.712418244964282,0.0240619564130122,0.0241916494169823,0.2101482050567079,0.0516316053181061,0.012091962873991,0.0347539154576682,0.4882607461240554,0.0594209471664683,C[C@H](NCCc1ccc(O)cc1)[C@H](O)c1ccc(O)cc1,2,2.193606981,CC(NCCc1ccc(O)cc1)C(O)c1ccc(O)cc1
2174,0.9965238826931556,0.9361537061524836,0.0093232249252756,0.118846722294478,0.5210695317603347,0.044449251013048,0.1356458202675575,0.0308352895099682,0.349086328281681,0.465015529005323,0.0535600578667012,1.0,0.6709531590134996,0.3572453879495393,0.224294119738339,0.8492503462497892,0.0116527067245972,0.5237240200343771,0.0175463802733427,0.099554356377086,0.9966181912592724,0.0336654251222494,0.0444206065971346,0.2481247627400533,0.0894159678076787,0.0187328758866676,0.1745017032125059,0.4131883255925035,0.1018524306430273,CCN(CC)CCC(=O)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21,2,2.661506721,CCN(CC)CCC(=O)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21
5550,0.5736699410156663,0.7463124378206747,0.02547556364932,0.3106574889630515,0.4451288779455223,0.0235816948864559,0.0115191561126909,0.0193288495193745,0.325248903320647,0.3902654253009097,0.0292568759261472,1.0,0.581879454895872,0.3565895529062893,0.1846760655607587,0.9468219446153489,0.0,0.3949481437134391,0.0231138090192345,0.0535126528546587,0.8556618958004591,0.01366484520812,0.0250332113214012,0.1378041249850536,0.0479013483916122,0.0052359735152472,0.034806890710224,0.4880100157617933,0.1303953851149686,C#CCOc1ccc(N)cc1C(=O)NCCCC,2,2.454968302,C#CCOc1ccc(N)cc1C(=O)NCCCC
3477,0.4422688457989212,0.7078249645560447,0.0104119242265286,0.3033470590411262,0.296620732608763,0.0235816948864559,0.0064677554284889,0.0127756549743119,0.3491639883664633,0.3896050435739011,0.0379892600421372,1.0,0.5267123638910837,0.3614494479936192,0.1428510199222161,0.9705296282882095,0.0,0.4102645520190034,0.0094466694204486,0.0280895348853616,0.8565171392287834,0.0063445084526332,0.0123953591684941,0.0315205361113181,,0.0,0.0348392485939298,0.4879544258499604,0.0,O=C1CCCCCO1,2,1.457133758,O=C1CCCCCO1
8411,0.442269649621446,0.7107706652138919,0.0104119242265286,0.3162277301073915,0.3846895725263384,0.0235816948864559,0.0109381028013794,0.0127756549743119,0.3490398294964505,0.3895486083294347,0.0292568759261472,1.0,0.5055086404785324,0.3572504152505992,0.1794735031880835,0.9500650584824224,0.0,0.4106923198757977,0.0094466694204486,0.0561790697707233,0.8565177945242028,0.0063445084526332,0.0122875907078135,0.0792432006748201,0.0036267719411177,0.0069812980203296,0.034839273611526,0.487954354265409,0.0,CCC(=O)OCCc1ccccc1,2,1.725808816,CCC(=O)OCCc1ccccc1
812,0.5741387709370243,0.7371136120996258,0.0197034778994041,0.2722424157718183,0.4758388390673587,0.0362157852837298,0.0110041584391197,0.048401020074111,0.3491444487293399,0.407779211116055,0.0735590977549972,1.0,0.5484900430845653,0.3572155338550665,0.17275766384778,0.9498888795208408,0.0058740282821991,0.412927107230747,0.0178768341085828,0.0528631719455289,0.8565500666499924,0.0477545036779712,0.0256106383615207,0.2245170359729453,0.0772962781697412,0.0555136492061077,0.0348409428149762,0.4879419028535164,0.0640303732043727,CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2,2,2.762491004,CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2
10951,0.9956562147655272,0.9381972430194132,0.0295334428630812,0.240222231765896,0.5235922998050141,0.059854920340022,0.010833966442477,0.0411672520993292,0.3488566450698188,0.3521261277363711,0.0772782813604942,1.0,0.5443236621884118,0.3575775137652015,0.1745261634993707,0.9515945987598828,0.0294922040840895,0.5278172736920902,0.02679549577055,0.0754680707259841,0.9950480795002226,0.0955390318315175,0.0292683795354658,0.280410986575752,0.2095373579239747,0.0772372469827857,0.0608287784947321,0.4132595181952708,0.0,CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3C(O)CC2(C)C1C(=O)CO,1,3.186561982,CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3C(O)CC2(C)C1C(=O)CO
2707,0.4540102933048959,0.9349726479523256,0.0140659949721886,0.2704827408346457,0.4079013740060889,0.0360469313991514,0.0073086220292326,0.0117588753081838,0.3490882717534257,0.4213175276765153,0.0973369732576649,1.0,0.4827784193909291,0.3607422456550977,0.109831793732103,0.9670204988864968,0.0055595223406923,0.5318936364305042,0.0127619834413893,0.0,0.8675536869918803,0.0,0.0187923488129163,0.0508803414741729,0.0145070877644708,0.0,0.0356035027564423,0.4829858212139024,0.0,CCCCC(CC)C(=O)OOC(C)(C)C,3,1.335098682,CCCCC(CC)C(=O)OOC(C)(C)C
12100,0.5751599593030818,0.9365221910455622,0.0015360557414042,0.2552655862535241,0.4708691151569578,0.0112994889368166,0.009937476765619,6.257541731269304e-05,0.3524395600310633,0.4140833389970392,0.1286371230988162,1.0,0.4096376873368137,0.358174875361591,0.1155691658903589,0.954805898089479,0.0,0.5945911278606761,0.0013936531312296,0.1092568343946558,0.5936785310379848,0.01366484520812,0.0073055808360538,0.1079917170669428,0.016606469981961,0.0052359735152472,0.0176107897179059,0.5353173366782475,0.0654828542073972,CCc1ccc(C)[n+](C(C)CCC(C)(C)CC(C)(C)C)c1,2,2.7307748010000004,CCc1ccc(C)[n+](C(C)CCC(C)(C)CC(C)(C)C)c1
12543,0.5747586652784624,0.7472588235342681,0.0063857162651675,0.256880392223217,0.5367732955781722,0.0,0.0114728534734098,0.0293936493861802,0.6191982658994065,0.3156211044335966,0.0731016730374122,1.0,0.4589488936472735,0.3571372322423305,0.1992092121919821,0.9495164583474012,0.0,0.5288784570740646,0.0057937177852409,0.1043402245301411,0.7151910820830728,0.0371804734342252,0.0141682160032603,0.4879457368437328,0.146918584772036,0.0455118403583575,0.017569846921331,0.5354112476408217,0.0919621923933897,c1ccc(C2CC(N3CCCC3)CC(c3ccccc3)C2c2ccccn2)cc1,1,2.9023538280000003,c1ccc(C2CC(N3CCCC3)CC(c3ccccc3)C2c2ccccn2)cc1
8044,0.5958561802465823,0.761227349267312,0.0119915279399829,0.3110953700358185,0.4929042942216549,0.011719501361781,0.0113928921193102,0.0424463334118769,0.3530529981244458,0.3953855740786841,0.0192231771562905,1.0,0.5470502902745141,0.3568994539202111,0.1917984907359796,0.9484574257427516,0.0,0.3998194718436342,0.0108798333363265,0.0286317194552897,0.8536091267584385,0.0487052513461005,0.0279584150126312,0.1953912974595724,0.0406773778846502,0.0253795221285933,0.0347527060042486,0.4882400573397539,0.1730925745620011,CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12,2,2.512814951,CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12
13287,0.442983726245798,0.7402532072258539,0.0331875136087412,0.3388923460078408,0.4878298932271178,0.0607120692056787,0.0114540161209824,0.0224553625521826,0.3489064467456337,0.4318586545378625,9.134120781371808e-05,1.0,0.5558615044861722,0.3570633977273482,0.2621038134729695,0.9491008680353742,0.0118500928581839,0.484016753640782,0.0301108097914907,0.1018397216788331,0.8573371314903903,0.0250125535704988,0.0300390960642356,0.223291722808287,0.052802866213657,0.012091962873991,0.0348709969121181,0.4879086774307447,0.0,O=C(/C=C/c1ccccc1O)OC(=O)/C=C/c1ccccc1O,2,2.313,O=C(C=Cc1ccccc1O)OC(=O)C=Cc1ccccc1O
1415,0.6024037967683198,0.7671325752461133,0.0349650626496961,0.2847644958021442,0.4672027321254663,0.0480779788084048,0.0117869556921804,0.0305880448846163,0.348888147988892,0.422967674460127,0.039656327758634,1.0,0.6366369141716723,0.356517721768408,0.2087168624494006,0.9464542834283222,0.0177854720860239,0.4142015640002162,0.0317235681830426,0.0,0.8565862864942776,0.0294933848878694,0.0373742751259514,0.102996507700569,0.1913050920590721,0.0070685642455837,0.0348460908417378,0.4879100996583706,0.1262498740393996,CCOC(=O)c1c(C)cc2c(c1C)C(=O)N=NC2CO,2,2.198330261,CCOC(=O)c1c(C)cc2c(c1C)C(=O)N=NC2CO
2799,0.575671250283764,0.7498890106890465,0.0074585799402205,0.118847946704703,0.4949494922703967,0.0,0.1356457999025401,0.049456578597841,0.3545089495882902,0.3408370236824314,0.0247553382180313,1.0,0.5536223829619971,0.3570432150994772,0.2174416124295577,0.8492499419333085,0.0,0.485713901910644,0.0158546003124943,0.1816987286870346,0.7186896406832751,0.0384008452888707,0.0284605485851235,0.2580085685103334,0.0940485987990575,0.0221647215388346,0.1745017006391405,0.5352676577852417,0.17593412404912,Cc1ccc2c(c1)C(N1CCN(C)CC1)=Nc1ccccc1S2,2,2.539480419,Cc1ccc2c(c1)C(N1CCN(C)CC1)=Nc1ccccc1S2
14,0.442694411237313,0.7278869820176412,0.0281319899443773,0.2786958158625197,0.4898488600257098,0.0706023924964739,0.0072904912371286,0.0522039270940157,0.3488886426573009,0.3971470593020333,0.0788555612468242,1.0,0.5121017973152615,0.3608532902083837,0.1231954917056909,0.9675356228904614,0.0,0.4127522766312008,0.0255239668827786,0.0,0.8568924222268712,0.0,0.0381266396222346,0.1043205917533825,0.0166257686866178,0.0,0.0348649658148528,0.4878635257164239,0.0,CCC(CC)C(=O)OCCOCCOCCOC(=O)C(CC)CC,3,1.761506865,CCC(CC)C(=O)OCCOCCOCCOC(=O)C(CC)CC
5022,0.4424362219290674,0.7663301825107146,0.0347354460697955,0.3149318923292494,0.5098653978193521,0.0480588742414044,0.0124942747149399,0.0164210811358595,0.3472766362335971,0.4267331175376753,9.134120781371808e-05,1.0,0.5443132782525343,0.3561034822533357,0.3005238510992933,0.9443399070697176,0.0059250464290919,0.3731336695898498,0.0315152385912609,0.1253186848255579,0.8560530708741714,0.0493705031396511,0.0301768157149608,0.387672535717376,0.2305724402039326,0.0192947227515483,0.03485209984137,0.4878989658744828,0.0,O=C(O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12,3,1.6941108219999998,O=C(O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12
3239,0.5732490051509933,0.7690476803272441,0.0495457154733862,0.3140463732262633,0.5205209365558158,0.0833791750566417,0.0118647967241637,0.0431758406235268,0.3488831353748886,0.541255268959679,0.0103079165089854,1.0,0.6231913828659058,0.356585166130788,0.2444049085786027,0.9467097990040207,0.0232973410853373,0.3873909420178953,0.0449524972611842,0.0752163799708483,0.857505105925784,0.0387357558682828,0.0493957962539443,0.2449214826375107,0.2422628756290642,0.0133738261317409,0.0348861530393401,0.4878314727960644,0.0416535487216367,CCOC(=O)OCCOc1cc(O)c2c(c1N)C(=O)c1ccccc1C2=O,2,2.13028699,CCOC(=O)OCCOc1cc(O)c2c(c1N)C(=O)c1ccccc1C2=O
13321,0.4421594024232471,0.9378728350333856,0.0140659949721886,0.0293678060105575,0.4518487169174345,0.0336788742236962,0.2092526990536044,0.052120331085557,0.3515529000353116,0.4247349735490759,0.0252281202093811,0.8476589962589115,0.8203553781707629,0.3627061036188096,0.2685251864060173,0.8683003210620744,0.0196568624468655,0.5312224477610239,0.0162856270541118,0.0934769955860907,0.8546588776137332,0.0,0.0609852938601585,0.0841058984744305,0.0108803158233531,0.0,0.5909140103438146,0.4881261099760713,0.0,O=P(CC(Br)CCl)(OC(CCl)CBr)OC(CCl)CBr,2,2.7060000000000004,O=P(CC(Br)CCl)(OC(CCl)CBr)OC(CCl)CBr
2805,0.5745829099807145,0.9354195564827964,0.0104119242265286,0.2562961570093383,0.4791888201545609,0.0346731887198399,0.0110336623273663,0.0442798590079117,0.3491034999746368,0.4057947800289714,0.0591645062370716,1.0,0.4910962296941629,0.3572030314818917,0.1327519049130882,0.9498283572822324,0.0,0.4180215255947691,0.0094466694204486,0.0,0.8565206235951581,0.0051802694592421,0.0198594384637434,0.1541368121943083,0.0615483608011545,0.0069812980203296,0.0348393241279636,0.4879541477621643,0.0627448117315918,CCC(C)C(C(=O)OCC[N+](C)(CC)CC)c1ccccc1,2,2.386017423,CCC(C)C(C(=O)OCC[N+](C)(CC)CC)c1ccccc1
10022,0.60900424711675,0.7456101853666887,0.0172608325580474,0.2781386151535007,0.4269975650977281,0.0,0.0660244902433654,0.0264337946547216,0.3527086191472226,0.3066606712257983,0.0848024395237658,1.0,0.587424832482498,0.3607869350484556,0.1583338530268841,0.96741786666927,0.0,0.5352757677307564,0.0156606382787665,0.0538131216151038,0.7467792776158508,0.0230495558237507,0.0334274022475273,0.0848723408583708,0.0072535438822354,0.0278057327803654,0.2040017835983499,0.52295186241021,0.3263847714639663,ClCCCCc1nnnn1C1CCCCC1,2,1.945675804,ClCCCCc1nnnn1C1CCCCC1
8014,0.4410144876400637,0.7137179860723804,0.0109622122369801,0.0599313487421089,0.4838970568668772,0.0335766908642588,0.1355710047391803,6.257541731269304e-05,0.6191388968900833,0.5204414196532262,9.134120781371808e-05,1.0,0.572232001539019,0.357463235754872,0.2628513202463513,0.8720940095058943,0.0085386108424209,0.4506584132600081,0.0148273199116395,0.0,0.8543424448018663,0.0190335253578997,0.0281705995925166,0.1533106937070545,0.0108803158233531,0.020943894060989,0.1650565684074454,0.4882696187365091,0.0,c1ccc(OP(Oc2ccccc2)Oc2ccccc2)cc1,2,2.482315484,c1ccc(OP(Oc2ccccc2)Oc2ccccc2)cc1
1594,0.4423484478206156,0.7345472568005628,0.0220748629228607,0.1172849131154092,0.4565452583502334,0.0479352866455109,0.1356451523714459,0.0350985142984073,0.3491101838223051,0.4457586422974929,0.0854742065346522,1.0,0.5617531654720717,0.359903261285865,0.1502843156618188,0.8493915787484642,0.0116390835784166,0.4158966014417748,0.0291158563962572,0.0251673370741379,0.8565745413278465,0.0298578373769484,0.0317833122353306,0.1214139985066739,0.1008112377427756,0.0391064761532626,0.1745016972957934,0.4879227344066419,0.0,CC1CCC(C(C)C)C(OC(=O)C2OC(O)CS2)C1,2,2.0205182180000003,CC1CCC(C(C)C)C(OC(=O)C2OC(O)CS2)C1
11805,0.9967798842439712,0.936155565904416,0.0266949068667234,0.275392168640368,0.5536877580025147,0.100618003387877,0.0660276051967111,0.0121308184724342,0.3489164188797461,0.4663008287955575,0.009205005846731,1.0,0.7763358026799957,0.3572474282222339,0.3162682779657836,0.9499307334264316,0.0519921738647029,0.4140575503841434,0.0242201109893859,0.0265388823119662,0.9967872769263756,0.0430599995790086,0.0723869125812974,0.262757777173448,0.168994142841556,0.0157079205457417,0.2040017921823826,0.4130977120535359,0.0760808600349822,O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1F,2,2.00113081,O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1F
11394,0.5732469796078659,0.7395709601826668,0.0103010748431283,0.336434761505651,0.3209050782801613,0.0,0.0111933475217026,6.257541731269304e-05,0.3543451502614697,0.3020713611001417,0.0205244918101572,1.0,0.4751170418987293,0.3570004677895894,0.165894862687515,0.9488893552394768,0.0,0.5930734483449698,0.0093460965140712,0.024880933399369,0.5937854688321804,0.0179449798006093,0.0057974339337918,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.0174252430467067,0.5357765659806762,0.1212510320114853,Cc1ccc(C)c(N)c1,2,1.970501724,Cc1ccc(C)c(N)c1
12947,0.5737804341375006,0.727705267578472,0.0685920148854886,0.2849320654228547,0.4586438817183438,0.0979851356877953,0.0060158084828511,0.070295355392402,0.346828094620206,0.4281964911045584,0.0368708219195856,1.0,0.6808408768916653,0.3618911542510384,0.177823934439241,0.9724417737902016,0.0484407041172873,0.5800567493500577,0.0622330777105295,0.0572634389105794,0.8561875583372542,0.0,0.0585231644580032,0.0982390949093542,0.0537673613095293,0.0,0.0348925864600352,0.487863691266563,0.1256033620786237,O=C(O)C[C@H](NCCN[C@@H](CC(=O)O)C(=O)O)C(=O)O,2,2.1647156080000003,O=C(O)CC(NCCNC(CC(=O)O)C(=O)O)C(=O)O
8970,0.4422717237079734,0.939310452071427,0.0104119242265286,0.2425581464684036,0.431140724625734,0.0235816948864559,0.0091621988954615,0.0117588753081838,0.3491232307763287,0.3959117399763178,0.0958527820724832,1.0,0.4718317521035913,0.3591101900516277,0.1424842406038907,0.9590860068339788,0.0,0.4136323208450869,0.0094466694204486,0.0258894014028364,0.8566148223255784,0.0689883096156687,0.0126906625925438,0.0626868703191543,0.0048356959214902,0.0323024289183303,0.0348393148572953,0.4879543301094864,0.0,CC12CCC3(CCCC(C)(C)C3C1)OC2=O,2,2.142874179,CC12CCC3(CCCC(C)(C)C3C1)OC2=O
12267,0.6057695269297476,0.7132643229544755,0.0225895207743621,0.3555915397434803,0.4116665765404246,0.0118621935246749,0.0106919006548689,0.0253462621261222,0.3473058963673913,0.3418733971880378,0.0103079165089854,1.0,0.6229441055034608,0.3574276280331849,0.1833527291438015,0.9510182953344004,0.0,0.5183480140228567,0.0204953215639086,0.1168343076428858,0.8556421425928203,0.0103605389184842,0.0319982217227828,0.0812565659805728,0.0140064392381388,0.0060459814369954,0.0348051553048022,0.4880207040266495,0.3306771163465596,CC(=O)Nc1ccc(N=NN(C)C)cc1,2,2.606821675,CC(=O)Nc1ccc(N=NN(C)C)cc1
7720,0.5815963515439255,0.7168113119276756,0.0330885409449909,0.1180084720708352,0.4699100246828886,0.0231092936466027,0.1356451114968633,0.043797350871154,0.3472810967030535,0.5173597589174772,0.0182375323608216,1.0,0.6738908901788486,0.3589827608875531,0.1678599630461627,0.8493949660330061,0.0048868076169572,0.3664301714194998,0.0391084930227545,0.0846309094672426,0.9952010619424873,0.0145902112202397,0.0509122017490378,0.0896511559289201,0.0095048313534425,0.0104719470304945,0.1745016976185175,0.4852871848668392,0.2345733356066089,CN/C(=C\[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1,2,1.798527728,CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1
5735,0.442289600103344,0.9579141503962916,0.0184207921772006,0.2378359636127532,0.4879301783496206,0.0362157852837298,0.0096553893770259,0.0235997855999718,0.3491050252189087,0.3915246862167924,0.1053272617810641,1.0,0.4777408099903378,0.3589461924872866,0.1425159811218228,0.958337681339911,0.0055595223406923,0.4108860644781787,0.0167130619062157,0.0517788028056728,0.8565191233101056,0.1010481727631704,0.018327506950841,0.1963641752464236,0.056942298091203,0.0859734117788294,0.0348409255486936,0.4879418994325658,0.0,CC12COC(=O)CC1CCC1C2CCC2(C)C1CCC2(C)O,3,1.486353957,CC12COC(=O)CC1CCC1C2CCC2(C)C1CCC2(C)O
3999,0.9965237433514826,0.936152589657948,0.0271778934658247,0.2754097339273163,0.4970210331593777,0.0805223441338839,0.0660273955009252,0.0224676066201522,0.3472406172786966,0.4701215135087706,0.0284285134501626,1.0,0.7806225842895476,0.3574502006078757,0.2797106969940924,0.9509633372763048,0.0236364622503778,0.3949179955456031,0.0246583215100303,0.0271096853185327,0.996618744664881,0.0235627011205444,0.0542936172029158,0.1636112799687203,0.0731219213435424,0.0101017490821426,0.2040017883139541,0.4131881724721606,0.053179551921277,CC(Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)C(=O)O,1,3.0812308560000004,CC(Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)C(=O)O
8835,0.4423051863955924,0.729935946144295,0.0104119242265286,0.3480573412589459,0.3568538620714234,0.0235816948864559,0.0111456275222596,0.013284044807376,0.3490449493705903,0.4180571087799013,0.0103079165089854,1.0,0.5286706772879272,0.3570580895141271,0.2036746680575554,0.9491007422870876,0.0,0.4098075075532527,0.0094466694204486,0.0,0.8565205079767958,0.0115556796277628,0.0119308701927018,0.0912074114891395,0.0190096627068851,0.0060459814369954,0.0348406011114233,0.4879505194230241,0.0,COC(=O)c1ccc(C)cc1,2,1.7013682019999998,COC(=O)c1ccc(C)cc1
9099,0.4422962532880015,0.7107665580633062,0.0140659949721886,0.3221129265474379,0.3975277939361826,0.0353011962482369,0.0106801937710591,0.019454453114988,0.3490396718683082,0.391342555029377,0.0197823962175663,1.0,0.5357348881478681,0.3574631244835615,0.1834415996734432,0.9510662564040344,0.0,0.38398012594964,0.0127619834413893,0.0280895348853616,0.8565359969683333,0.0063445084526332,0.0189939690446843,0.0695508754903298,0.0029014175528941,0.0069812980203296,0.0348413525398491,0.4879392941511553,0.0,CCC(=O)OCCOc1ccccc1,2,1.644863634,CCC(=O)OCCOc1ccccc1
4229,0.4432762302557778,0.9410545254023988,0.0312357726795858,0.0306187911590294,0.4445702580739469,0.0656976270823579,0.1359894486857029,0.0292702398910979,0.3456967886149543,0.5699822455408929,0.0175316273635084,0.8340488008925598,0.6982711908780996,0.3572161975729246,0.2060387669055023,0.844748347308493,0.0175290122008801,0.4687586273488794,0.0348736552863633,0.0895747448875655,0.8554962841704674,0.0132021622020601,0.0504330310631128,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.1745503969546896,0.48789890221436,0.0,COP(=O)(OC)Oc1ccc(S(C)(=O)=O)c(C)c1,0,3.991617355,COP(=O)(OC)Oc1ccc(S(C)(=O)=O)c(C)c1
5398,0.9967454386020796,0.9576872350490078,0.0147667214315406,0.2533856633026558,0.3377224023581975,0.0788080464025706,0.0051839461524133,0.0234894928967167,0.3472414659857928,0.5742417077786838,0.0179442117804755,1.0,0.6975044420971118,0.3625411753069106,0.2968278687341709,0.9754816514870738,0.0179341684820524,0.5975489914788688,0.013397747885275,0.0,0.996810510349907,0.0,0.0389190346141061,,,0.0,0.0608898683425364,0.4130755217556334,0.0,O=C(O)C(F)(F)C(F)(F)F,2,1.966947371,O=C(O)C(F)(F)C(F)(F)F
7959,0.4426001136363573,0.7087126699882945,0.0208238484530572,0.2908824487407901,0.3943848581578325,0.0471633897729119,0.0660641121355599,0.0373767495696826,0.3488618871827328,0.4335414224143609,9.134120781371808e-05,1.0,0.6952559932403728,0.3593533050258074,0.2335038329761622,0.960141176522043,0.0118500928581839,0.414768804002658,0.0188933388408972,0.053162224019951,0.8568335107651265,0.0,0.0359163874883718,0.0580784370537536,0.0048356959214902,0.0,0.2040105720934718,0.487863522712688,0.0,O=C(/C=C/C(=O)OCCCl)OCCCl,1,3.531,O=C(C=CC(=O)OCCCl)OCCCl
11216,0.4405172802395249,0.9390067054353852,0.00730814149132,0.0202028650007028,0.3731523648714655,0.0223844605761725,0.1429331350836847,0.014436951364793,0.3513725780253001,0.3713667414269057,9.134120781371808e-05,0.8993640149643537,0.6775087786183766,0.3574732185660246,0.2203626926912764,0.8265850037746144,0.0064435405345243,0.5193813016590066,0.0216806451033566,0.0854133478237669,0.8535445622909276,0.0044862449501523,0.025513451667858,0.0392661070671372,,0.0069812980203296,0.1748346192573027,0.4882538065677161,0.0,COP(=S)(OC)c1ccccc1,1,2.652600854,COP(=S)(OC)c1ccccc1
9089,0.5769772147619074,0.9352104457095494,0.0197193135256042,0.2675878520402516,0.2707471917108931,0.0,0.006946458806143,0.0056617920940539,0.3253837540823923,0.3160626214178748,0.0381721365734522,1.0,0.5193770890361756,0.3607916922581503,0.122756591326109,0.96793720949145,0.005497857406268,0.5077371308519876,0.0178912016666367,0.0,0.7230950982024199,0.0,0.0111500033074195,,,0.0,0.0177832141858457,0.5348753512180955,0.2998258690349974,CCC(C)(N)C#N,1,3.122654159,CCC(C)(N)C#N
1542,0.441420781305645,0.7459236647798464,0.0104119242265286,0.2966449417008553,0.446749761651309,0.0235816948864559,0.0660678271589418,0.0059087712177403,0.3473394161740291,0.3647130313711813,0.0103079165089854,1.0,0.613523275471339,0.3572201745310723,0.3012368186817545,0.9497009607965372,0.0,0.4117225340444257,0.0094466694204486,0.0728504318152288,0.8556600257882614,0.0261711219933694,0.0242656957872621,0.1815693400197692,0.0643190882067819,0.0112819549522427,0.2040105765286428,0.4880103591193542,0.0,CC(=O)c1ccc(Oc2ccc(Cl)cc2)cc1Cl,2,2.009428961,CC(=O)c1ccc(Oc2ccc(Cl)cc2)cc1Cl
7222,0.5747365368180273,0.7613734278129165,0.0202062590312555,0.3010366233226813,0.4410930455124671,0.011719501361781,0.0117248861526817,0.0117796028857812,0.3526667738205457,0.3737922751337966,0.0482058353433089,1.0,0.5473738166544462,0.3566032532784535,0.1816502330116902,0.9469260427290126,0.0,0.3823089642505142,0.0183330040767945,0.0726071999280606,0.8536009115840586,0.0572884209767942,0.0194219389122931,0.1977222684702748,0.1050731897211619,0.0356110021481692,0.0347526404195475,0.4882402586140623,0.1425584105874465,CCOc1cc2c3c([nH]c2cc1N)CCCC3,2,2.453829662,CCOc1cc2c3c([nH]c2cc1N)CCCC3
9308,0.4415788342755846,0.7616193885343718,0.0250282072091688,0.2680413606933791,0.5370806165796097,0.07045970033358,0.0115481451622339,0.0393027619211209,0.3472632249449794,0.412015809257764,0.0465286449380761,1.0,0.5473475692234715,0.3569750343106064,0.229299430860526,0.9486116657286202,0.0119327373788878,0.3762283381875566,0.0227079255042114,0.1033059148562099,0.8557514159030104,0.0837707657380229,0.0395400001644096,0.2951151727251832,0.3265993150842813,0.0323122837202255,0.0348219399267611,0.4879930722262736,0.0,C=C(C)C1Cc2c(ccc3c2OC2COc4cc(OC)c(OC)cc4C2C3=O)O1,0,4.016178635,C=C(C)C1Cc2c(ccc3c2OC2COc4cc(OC)c(OC)cc4C2C3=O)O1
7351,0.6090164377214624,0.7395423092241467,0.0172608325580474,0.1179779244721984,0.3850618284226775,0.0,0.135684184690752,0.0379362080850988,0.3526671382637709,0.3281847796748688,0.0273911658867248,1.0,0.6556413198491814,0.3627461148396949,0.178620143280037,0.8493117273284877,0.0,0.5410157301216325,0.033835599216968,0.0559991900119529,0.7467349117789314,0.0125062767852494,0.0399491995495703,0.0149057371868254,,0.0096845516600288,0.1745105762281967,0.5229488821904342,0.3887558736512708,CCSCCCSc1nnnn1C,1,2.640185181,CCSCCCSc1nnnn1C
9340,0.5744912500063879,0.7463813698998183,0.0195609572636037,0.1177113702723109,0.4923589991145048,0.0237243870493498,0.1356453652007621,0.0286240380626496,0.3489077199764931,0.4014026243174364,0.0832575756670211,1.0,0.6597103342324082,0.3572430372958723,0.2121792719840678,0.8493664333866485,0.0,0.5505773080832235,0.0268350065551983,0.048404386646586,0.8558451629546623,0.0555077670565701,0.0385001534616472,0.1936020025693014,0.0974073194358275,0.076110115983356,0.2040017895836013,0.4879713280806079,0.1150153502469646,CC1C(c2ccc(Cl)cc2)SC(=O)N1C(=O)NC1CCCCC1,3,1.672574396,CC1C(c2ccc(Cl)cc2)SC(=O)N1C(=O)NC1CCCCC1
1041,0.5749051362558169,0.7457815897763611,0.0206100674993566,0.1126656453018263,0.4961533046758462,0.0218569998443633,0.1358738388109758,0.0101390340728975,0.6253233376627959,0.4050527866786235,9.134120781371808e-05,1.0,0.639871730503995,0.3573904108648709,0.3276063636604154,0.8449940664058594,0.0,0.3984011753120599,0.0288428727932328,0.0,0.8559363214595553,0.094099417609976,0.0346205309253047,0.2426483297171385,0.1233702158571312,0.05074504098861,0.1745125535707282,0.4879640508913503,0.113334176144631,c1ccc2oc(-c3ccc(-c4nc5ccccc5o4)s3)nc2c1,3,1.502870976,c1ccc2oc(-c3ccc(-c4nc5ccccc5o4)s3)nc2c1
520,0.5759143602936734,0.752086924244946,0.0181119974662998,0.2928022135201863,0.4765340864364323,0.0118621935246749,0.066085843777554,0.0159852298733252,0.3491621455986144,0.3669267479154425,9.134120781371808e-05,1.0,0.6581968103410847,0.3569000580125035,0.3208582094329039,0.9482533859120966,0.0,0.5348892425564963,0.0164328945241644,0.1272356171253885,0.8556475073587315,0.0332861192044095,0.0310438293009472,0.2474876233646468,0.1171252952443318,0.0153377225973899,0.2040106068478596,0.488021037036074,0.1201299702649149,O=C(c1ccc(Cl)c(Cl)c1)c1ccccc1-c1ncc[nH]1,1,2.899238957,O=C(c1ccc(Cl)c(Cl)c1)c1ccccc1-c1ncc[nH]1
9593,0.9961824889800408,0.9378594576911242,0.00730814149132,0.0157234044574977,0.4193895065387268,0.0549715180645456,0.1437061470086948,0.0257310313181013,0.3515765239775379,0.4486500618631414,0.0300057933364926,0.8851040647783076,0.7942885015942273,0.3593845953931809,0.2021667394237635,0.8235005080769359,0.0178127983431964,0.5302045111724915,0.0307681255724573,0.0251673370741379,0.9957230024851916,0.0,0.0497217413297778,0.0297347368891403,0.0145070877644708,0.0,0.1749161533837736,0.4131649299079133,0.0,CCOP(=S)(OCC)SCC=C(F)C(F)F,2,2.63564315,CCOP(=S)(OCC)SCC=C(F)C(F)F
13112,0.4400304439093467,0.9369961990206128,0.0129693778578356,0.2531363615281005,0.3432442336484748,0.0243535917590549,0.007284827372022,0.0237359124912607,0.3524301303876723,0.3194649122039377,0.0662196999478287,1.0,0.4827784193909291,0.3607692823751166,0.1098317937321032,0.9672492313659644,0.0,0.514531627319833,0.0117670300461557,0.0,0.85376068455173,0.0515257855662565,0.0122155292437545,0.0307023477131375,,0.0771547499429295,0.0347580854340216,0.4882152604864753,0.0,CCCC1OC1(CC)CO,3,1.4509999999999998,CCCC1OC1(CC)CO
7937,0.441398734343231,0.7356488728473827,0.0067578534808685,0.2785155354868517,0.4641820327081977,0.0118621935246749,0.0112432911811377,0.0059087712177403,0.3491108355360296,0.3088167177103537,0.0394734512273189,1.0,0.4421898145601132,0.3572349820143486,0.1896881838694681,0.9499884449644006,0.0,0.5209183879340004,0.0061313553995079,0.0517788028056728,0.855640668742914,0.0126890169052664,0.0058266348818597,0.2093671284826754,0.0599266313583953,0.0139625960406593,0.0348050607936728,0.4880211279015812,0.0,CC(Cc1ccccc1)C(=O)C(C)Cc1ccccc1,2,2.001,CC(Cc1ccccc1)C(=O)C(C)Cc1ccccc1
9309,0.5760894078977519,0.7517996130136878,0.0144183376551396,0.2946232177873423,0.4029809688709105,0.0,0.0660690035152836,0.0193189926631954,0.3545202965712823,0.3451085958896991,9.134120781371808e-05,1.0,0.681578595818445,0.357445974119505,0.2674140373459591,0.9507665872920038,0.0,0.5530363615974647,0.0130816616080889,0.0286317194552897,0.7164793269583546,0.0213732616280705,0.0318757626618083,0.0901327041113544,0.0479013483916122,0.0113196249829679,0.2040105735615667,0.5352396311836494,0.2703556559179064,Clc1cccc(Cl)c1NC1=NCCN1,1,3.376710985,Clc1cccc(Cl)c1NC1=NCCN1
12319,0.99565568074142,0.7122151920453518,0.0115204180605316,0.2289967286224005,0.3855337107914308,0.0227245460207992,0.2091795086100005,0.0127812991995425,0.3490292447821316,0.400441444703015,0.0097486974477096,1.0,0.7270920937285222,0.3572727368573482,0.2516165694968577,0.9498438608684318,0.012488484332974,0.5576027667807288,0.0104523984842226,0.0481987808456603,0.9949609988339012,0.0125062767852494,0.0238120611738213,0.1057140762189387,0.011514283189158,0.0060459814369954,0.5908965423179411,0.4132596801035698,0.0951868168982113,O=C(CF)NCc1ccc(Br)cc1,1,2.778290697,O=C(CF)NCc1ccc(Br)cc1
11720,0.4408161854604624,0.7254443995180505,0.00730814149132,0.2704961399569905,0.4179592190282614,0.023439002723562,0.0073231174633745,0.0207954452883005,0.3524254088893415,0.3086503938616478,0.105601809967334,1.0,0.4369034897228574,0.3607999351306911,0.0929819136784491,0.9673953121489576,0.0,0.5045554656994514,0.0066306280418814,0.0880966757337387,0.8539668749064765,0.0,0.0123784893132989,0.0478270783616815,0.0145070877644708,0.0,0.0347880855489541,0.4881817390102444,0.0,CCCCCCCCCC(C)C(OC)OC,3,1.487406131,CCCCCCCCCC(C)C(OC)OC
8031,0.5737018368330415,0.7456278735762398,0.0224826302975118,0.2938467927228978,0.4374965457829994,0.047020697610018,0.0109149359928875,0.0267041231090102,0.3490397452227565,0.4637884790735246,0.0188473014049243,1.0,0.6134713184490088,0.357260358524939,0.1933146169834907,0.9500639576731236,0.0122914522203351,0.4627415392566263,0.0203983405470447,0.0308318529378149,0.856655595660265,0.0145902112202397,0.0321142631698281,0.1207148436051358,0.0456588129002588,0.0134507661944844,0.034845192779562,0.4879219175180884,0.0680617052152733,CNC(=O)Oc1ccccc1C1OCCCO1,1,3.222927029,CNC(=O)Oc1ccccc1C1OCCCO1
2168,0.5761643631487943,0.7658070819421665,0.0217185613333597,0.2779789852160284,0.4404002104844314,0.0,0.0092200412178936,0.0097176174564247,0.3488810759755258,0.4490368608405488,0.0848024395237658,1.0,0.5829713623563751,0.3591122225721369,0.1737063372376491,0.9592654292146348,0.0,0.496391574887582,0.0197051058709433,0.075679886638213,0.8559020892908085,0.0389922385980589,0.0261120213436854,0.1622158508211809,0.071686106072974,0.0444943751349511,0.0348155476938478,0.4879707606205433,0.1572824419294967,O=c1[nH]c2c(c(=O)n1C1CCCCC1)CCC2,3,1.32837775,O=c1[nH]c2c(c(=O)n1C1CCCCC1)CCC2
11915,0.4416758372260119,0.7621520006733163,0.0156139274332429,0.2954264204216654,0.4771583277147492,0.0226480012839626,0.0119824017794872,0.0062329837249247,0.3491009905456246,0.4311196875291116,0.0295314241124171,1.0,0.5153947635970233,0.3564646514825563,0.2387127678515881,0.9459667603451506,0.0,0.3706727626626642,0.0141664122411594,0.0265388823119662,0.8557670455405181,0.0317039393997458,0.0194640160849024,0.2380904816103982,0.1081512919044169,0.0154236373903475,0.0348192734348083,0.4879681923672349,0.0,CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1,2,2.049718724,CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
10333,0.4399659062319685,0.727821304946911,0.0049605099071636,0.2694325138333059,0.4617515191488882,0.011719501361781,0.0076227879585826,0.0124033920325368,0.3524240717304349,0.2958337028608618,0.1719231679274001,1.0,0.4006410712667655,0.3607142283918316,0.0981454740524016,0.9670069333521986,0.0,0.5097214754217927,0.0045006375603886,0.0,0.8535078464759368,0.0259013472962105,0.0066019932017457,0.1070741597493202,0.0140064392381388,0.041887788121978,0.0347536749705692,0.4882433784200565,0.0,CCCCCCCCCC[C@H]1O[C@H]1CCCCC(C)C,3,0.911960801,CCCCCCCCCCC1OC1CCCCC(C)C
10763,0.5742209388706703,0.9364559174468658,0.0323007185415388,0.237622334804335,0.4191867070453221,0.0371303743192227,0.0666631995452023,0.0367425830912785,0.3490469873742435,0.403979274094135,0.0296633908954831,1.0,0.8630306463029551,0.3639586079793057,0.3395617978338826,0.981398327128672,0.0258786803893899,0.5842404231769769,0.0293062265404715,0.0,0.8556466128366622,0.0,0.0635939255152305,,0.017271424783737,0.0,0.2040545456162857,0.4880062387685075,0.1526669389895231,O=C(NC(O)C(Cl)(Cl)Cl)NC(O)C(Cl)(Cl)Cl,3,1.743842805,O=C(NC(O)C(Cl)(Cl)Cl)NC(O)C(Cl)(Cl)Cl
11757,0.5766494663328177,0.7110217813765873,0.0387101882460064,0.3158266794073816,0.4099335142555427,0.0,0.0109355503942388,0.0187274208804701,0.3472970446064878,0.3369506182467772,0.0095658209163945,1.0,0.5686047385017109,0.3572502205167115,0.1739051710453208,0.9500655129534132,0.0,0.602036526936796,0.0351214956627933,0.0286317194552897,0.6066868656938352,0.0063445084526332,0.0300356748120432,0.0750784355804187,0.011975337097903,0.0069812980203296,0.017732002913186,0.5352575951036695,0.3769105376322553,N=C(N)NC(=N)NCCc1ccccc1,2,2.340112065,N=C(N)NC(=N)NCCc1ccccc1
1350,0.9965233734916136,0.9361826391130944,0.0285991409172786,0.2749482604319244,0.4546098693438404,0.056630044737469,0.010930992584926,0.0110109565236155,0.3472157097862087,0.4904991787683394,0.0296381564490745,1.0,0.7740326089831977,0.3572273059011827,0.2300099412651794,0.9500312203350691,0.0339221417965478,0.5247060250623746,0.0259478098453691,0.0773092171141717,0.996666369153079,0.0106740152413517,0.0474165380233115,0.0879561953891754,0.0534730385728846,0.0052359735152472,0.0608763318756208,0.4131883253990192,0.1326075569946511,CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1,2,2.545270955,CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
529,0.574079258156907,0.7400490416494502,0.0115837605653318,0.3330016569224279,0.3871481382747589,0.0,0.0109765713220154,0.0132945681030514,0.3524658694710766,0.316597129052124,0.0307410671113289,1.0,0.4835546276133731,0.3571793308328059,0.1406880090329748,0.9498076641383344,0.0,0.4720232353640627,0.0105098687164382,0.1070253057093176,0.7128213669808903,0.0154168328399009,0.0129032856551151,0.0914712475557804,0.0239506741958061,0.0052359735152472,0.0175043423611306,0.5355730350928798,0.1868310714838799,CCN(CC)c1ccc(N)c(C)c1,1,2.950070194,CCN(CC)c1ccc(N)c(C)c1
6325,0.5747123929441467,0.7098695985555943,0.005103030542964,0.3593694531380847,0.273497521298272,0.0,0.0097304412009443,0.0051008047451051,0.3548210810227134,0.3029584843515384,0.0103079165089854,1.0,0.5049650571239144,0.3582849948135492,0.1963771926343361,0.9553144215586344,0.0,0.5347949364650999,0.0046299455828738,0.0542193706370654,0.7136359132820684,0.0089724899003046,0.0065524560617038,0.0329918196889288,,0.0054076901935295,0.0175673214967911,0.535424273239841,0.1761968834311187,Cc1cccnc1,2,2.1561715830000003,Cc1cccnc1
9032,0.4414150334575735,0.7069572713987183,0.0067578534808685,0.1184616508868096,0.2666720494210046,0.0118621935246749,0.1356452915904605,0.0105023009870733,0.3473373943172366,0.3677538848249201,0.0197823962175663,1.0,0.7139957427097068,0.3625088521549484,0.212723557992131,0.8493826445152451,0.0,0.5659877168723826,0.0152188358686086,0.0251673370741379,0.8556351252076746,0.0,0.0175037720758646,0.0105399478433887,,0.0,0.2040017861928613,0.4880212603548558,0.0,CCCSC(=O)Cl,2,2.08912882,CCCSC(=O)Cl
10545,0.4427949241268145,0.7105638704713932,0.0208238484530572,0.2991078913258511,0.4198879458493942,0.0471633897729119,0.0089304431615581,0.0184896321734665,0.3488679150010119,0.4328083409397412,0.0400225475998587,1.0,0.5477532620785761,0.3592607547397223,0.1784766648146679,0.9597872428220974,0.018093482769362,0.4496927171782135,0.0188933388408972,0.053162224019951,0.8569963169500797,0.0,0.0248905823839775,0.0816661894669292,0.017271424783737,0.0,0.034865072988636,0.487882582957353,0.0,C/C=C/C(=O)OC(/C=C/C)OC(=O)/C=C/C,2,1.937,CC=CC(=O)OC(C=CC)OC(=O)C=CC
10860,0.5743383637989614,0.752279367230491,0.0093232249252756,0.1188471141680352,0.493501564717104,0.0118621935246749,0.1356457981302392,0.038342781700877,0.3473211237384464,0.3452646091932942,0.0342298179266122,1.0,0.5742647909357326,0.357207816969829,0.2085154818283636,0.8492504781824347,0.0,0.4940130855845474,0.0175463802733427,0.0958035703211654,0.8556425832106513,0.0346455476809275,0.0269110896356246,0.2418576262638063,0.0841173820100242,0.0187328758866676,0.17450170069796,0.4880210054550098,0.1165432798246818,CC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2,1,2.9117766360000004,CC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2
6476,0.5815816171947523,0.7464519049282787,0.0366080088679506,0.2968167469919129,0.4737298519335881,0.0366770776463699,0.0660678114221627,0.0161730686747273,0.3472553428892781,0.4315210182573252,9.134120781371808e-05,1.0,0.7629145600635232,0.3572472235841942,0.3240277142958798,0.9498552284679308,0.0107501891116248,0.5244504610985081,0.0332142023311362,0.075050565297754,0.9952014384559044,0.029081678048021,0.0483300476568136,0.1786312872103219,0.0996119842591202,0.0104719470304945,0.2040105792629168,0.4852862541674368,0.1204278774421862,O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O,2,2.065541348,O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O
3012,0.5760723781957797,0.7125233466400974,0.0291969358063302,0.0572523550350801,0.3855195680402088,0.0350948868520415,0.1357161324439573,0.0404938725656108,0.3490293412301253,0.4819670788860369,9.134120781371808e-05,1.0,0.7888191816951637,0.3637744245751425,0.2186592966315478,0.8485498517187277,0.0171410544490017,0.2615468194906419,0.0355776656310051,0.0559991900119529,0.9948840122469066,0.0125062767852494,0.0446743017420874,0.0258710025613917,0.0048356959214902,0.0632231606257995,0.1745145354329551,0.4876703239551634,0.1854528178180826,CNC(=O)ON=C1C[S+]([O-])CCS1,0,4.257016768,CNC(=O)ON=C1C[S+]([O-])CCS1
815,0.4394234058117638,0.7042508192628429,0.008008867950672,0.280094136250904,0.273497521298272,0.0126340903972739,0.0071563693340519,0.0113950958760366,0.3548459915638073,0.2415964183024843,0.0564706720529779,1.0,0.4549299252087643,0.360799094404319,0.1050752565993125,0.9673712622909308,0.0,0.6887207757816065,0.0072663924857671,0.0,0.7113013916506379,0.0089724899003046,0.0057991501845229,0.0392661070671372,,0.0222143542724669,0.0347353250175156,0.4883123070543929,0.0,OC1CCCCC1,2,1.810366954,OC1CCCCC1
10358,0.442371341210052,0.7385660615615818,0.0380925988242047,0.2599748291231336,0.5199652914893124,0.0732034674400587,0.007453274250487,0.0596224227987719,0.3491008949454909,0.3920863404924371,0.1789783616381572,1.0,0.4952044042420037,0.3609193841965762,0.1183224518952755,0.968003802160747,0.0242348363867545,0.4137548712359282,0.0345611608986907,0.0280895348853616,0.8565355436502271,0.0265648722283537,0.0366416885136376,0.1255494734098825,0.0628104440521866,0.0177966784073887,0.0348482125628209,0.4879195074493284,0.0,CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)[C@H]1OC[C@H](O)[C@H]1O,3,1.403446441,CCCCCCCCCCCCCCCC(=O)OCC(O)C1OCC(O)C1O
6010,0.5777740019520177,0.7107974550313688,0.0179655179239494,0.3769717833473335,0.2677615743295912,0.011719501361781,0.0040535867546434,0.0132117059309149,0.3252510254752571,0.3792834886366797,0.0103079165089854,1.0,0.6773267710175536,0.363394445429308,0.1828801736401547,0.9806642918639128,0.0,0.3891936143901265,0.0162999946121657,0.0302896683678868,0.8535988617431822,0.0,0.017993594473735,0.0064543735329626,,0.0,0.0347572452020599,0.4882209711577491,0.3203485489144493,COC(C)=NC#N,1,2.356207395,COC(C)=NC#N
1807,0.5732473657014554,0.7299434460576513,0.0170589283239969,0.3050584459481518,0.3992182157716955,0.0118621935246749,0.0109748813308135,0.0059087712177403,0.3491410814582384,0.332747260158739,0.0482058353433089,1.0,0.5163128600218585,0.3572125072392331,0.1622586726033041,0.9498920239325608,0.0,0.5276228296695766,0.0154774519135791,0.0773092171141717,0.8556418876972446,0.0115556796277628,0.0117196278470839,0.1251839033571106,0.0190096627068851,0.0060459814369954,0.0348050474376479,0.4880211306150536,0.0785333700554163,CCCCCC(=O)c1ccc(N)cc1,1,2.947202189,CCCCCC(=O)c1ccc(N)cc1
3263,0.5734067944573249,0.7715794060256612,0.0501355925493378,0.2288572192398577,0.4777817837520401,0.0489925678438977,0.2091795525929319,0.0220791913203917,0.3489042333603416,0.4143886311952752,9.134120781371808e-05,1.0,0.7192818831763117,0.3565718878766524,0.3119666044924196,0.9465471389250244,0.0171876138417559,0.5342658439803956,0.0454876887986925,0.0444479947897397,0.8558258486859143,0.0460070006052103,0.0414202346502333,0.135342652019961,0.3401667321492708,0.011862330772492,0.5908965433660944,0.4879715014438567,0.1058435120125844,Nc1ccc(O)c2c1C(=O)c1c(N)c(Br)cc(O)c1C2=O,3,1.54295618,Nc1ccc(O)c2c1C(=O)c1c(N)c(Br)cc(O)c1C2=O
8919,0.5747137692832347,0.7158235620306961,0.008757101288624,0.1127261949706923,0.3004116429590775,0.011719501361781,0.1358733250101199,0.0122879927188453,0.352683669048172,0.3713792833659303,0.0103079165089854,1.0,0.7103197528369078,0.3621980917442444,0.2148144429452074,0.845065921349969,0.0,0.38789408470383,0.018088755589878,0.0,0.8535855341400522,0.0146520146520146,0.0193276007241817,0.0182557251738753,0.0072535438822354,0.024231960453892,0.1745125470439392,0.4882212853679111,0.1539025266160581,COc1cnc(C)s1,2,2.014298715,COc1cnc(C)s1
8943,0.344388528169937,0.9361478431225252,0.0,0.0220284065480639,0.3398833024598953,0.0,0.6409971828228509,0.0068288521817755,0.353415357053571,0.365406577689802,0.0097520248188984,1.0,0.6366369141716723,0.3574727096819629,0.3104914631672708,0.4903458605358876,0.0066437909032682,0.6070561465076025,0.0,0.0,0.5750165804997845,0.0044862449501523,0.0182590205949914,0.0392661070671372,,0.0069812980203296,0.2040345827680514,0.7861763417123653,0.0,C[Si](Cl)(Cl)c1ccccc1,2,2.0910039780000003,C[Si](Cl)(Cl)c1ccccc1
12880,0.5748396661778694,0.9390911524923716,0.0497990854925869,0.2483213888492483,0.5116079675476993,0.0590255832975868,0.0099436086347488,0.079203764013075,0.347170958999493,0.4633718540373499,0.0365861510445797,1.0,0.6675281293170626,0.358214599840119,0.2008516548932453,0.9546928505954434,0.0292190227089155,0.429860915719117,0.0451823781900468,0.1105479211209556,0.8566861579663632,0.2428606691267003,0.0565600429580913,0.0889717536435695,0.2352921934011062,0.1747074472406534,0.0348533164851905,0.4878988143661206,0.1966608691309246,COC12C(COC(N)=O)C3=C(C(=O)C(C)C(=N)C3=O)N1CC1C2N1C,1,3.709518122,COC12C(COC(N)=O)C3=C(C(=O)C(C)C(=N)C3=O)N1CC1C2N1C
10162,0.5732444429748054,0.5067453982125402,0.0103010748431283,0.3036475526163568,0.2654883583347613,0.0,0.0065194144347939,0.006678571760182,0.3524258177424204,0.1926972315516815,0.0482058353433089,1.0,0.4250085579077355,0.3613881960027962,0.0732748901427963,0.9703199649979825,0.0,0.739687376219148,0.0093460965140712,0.0,0.4279841068079517,0.0,0.0056505834416551,,,0.0,0.0174246502755953,0.535776678499237,0.151945344251301,CCCCCCN,2,2.179075669,CCCCCCN
4274,0.6089613684897135,0.763603623899746,0.0386151744888061,0.3153760889265847,0.5349725572081292,0.0,0.0119561561245048,0.0407063917541088,0.354526041888232,0.3874323171509561,0.029998971518738,1.0,0.5784579742239456,0.3565295365040679,0.2562437410601649,0.9465525828565023,0.0,0.495796646999402,0.0350352903144699,0.1022473873868176,0.7364841084132197,0.0616086368169413,0.054352274157475,0.295906418295993,0.135836931736086,0.0225693006450814,0.0195484429495642,0.5229658383791032,0.3527864264588969,Cc1nc2ncnn2c(C)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,1,3.105431834,Cc1nc2ncnn2c(C)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
10710,0.5732581191587991,0.7398487835671926,0.036030008511649,0.283575446218805,0.4330925355558299,0.0596547880072919,0.0106905759438884,0.0380994453655409,0.3473148749328772,0.4633189949664675,0.0090982735100735,1.0,0.6299860934506387,0.3574501556506881,0.1846259809806333,0.9509627157487636,0.0121067714058457,0.3785564463092891,0.0326897864621684,0.0,0.8565594654834794,0.0103605389184842,0.0365377864745277,0.1025453418572629,0.0256924896526316,0.0060459814369954,0.0348463557050282,0.4879224296356846,0.0621763434766468,COc1ccccc1OCC(O)COC(N)=O,2,2.261880789,COc1ccccc1OCC(O)COC(N)=O
8245,0.1405602716514367,0.7450875663682966,0.0,0.2883252348328375,0.3401581854073326,0.0,0.0112719736376919,6.257541731269304e-05,0.3529615845228576,0.2844417232262149,0.0394734512273189,1.0,0.3818379285883065,0.3569667643196023,0.1540003174855146,0.9486783915390152,0.0,0.5824231283825086,0.0,0.0,0.5933930260805407,0.0115556796277628,0.0,0.0716843065406138,0.0345428495674741,0.0060459814369954,0.002787863781852,0.7853657580442432,0.0,Cc1ccccc1C(C)C,2,1.7994441019999998,Cc1ccccc1C(C)C
13251,0.5766534491333062,0.7614879429744104,0.0120469526316831,0.3344440011684972,0.3775181796103346,0.0109284999221816,0.0107195067635627,0.0118037743045657,0.3526325319015144,0.4133514572441615,9.134120781371808e-05,1.0,0.6085938997069869,0.3573894643575062,0.2114503856727446,0.9507594376063756,0.0,0.4031097429317682,0.0109301197895152,0.0616637058756298,0.8557705532471847,0.0462135261611574,0.0201971503107463,0.0676609755660857,0.0274166778706938,0.0189704190967931,0.0348075666453508,0.4880115714143942,0.2102829698129755,C/N=c1/oc2ccccc2n1C,2,2.21,CN=c1oc2ccccc2n1C
3566,0.5815798731348416,0.7459459763385947,0.0353886656505473,0.3339801225706482,0.3575046308747953,0.0248148841216949,0.0107022000495743,0.0102015890562109,0.3473412589144263,0.4704061161240508,9.134120781371808e-05,1.0,0.7269286170951027,0.3574075250610778,0.2409315165069123,0.950880360369868,0.0048868076169572,0.5259034219007939,0.0321079003609848,0.0514198157113353,0.9952008328874616,0.0154168328399009,0.0296729278662221,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.0349593797597057,0.4852874230899283,0.2139782429244452,Nc1ccc(O)c([N+](=O)[O-])c1,2,1.854022945,Nc1ccc(O)c([N+](=O)[O-])c1
5454,0.5911432558116967,0.711631491060945,0.0129337476988855,0.3278945608617461,0.37160280020991,0.0,0.0108985501108643,0.0117420064986083,0.3418410774689865,0.2960044834549432,0.0199652727488814,1.0,0.5924837651085177,0.3572735700584649,0.1819833419318994,0.9501846332576142,0.0,0.5655692934903512,0.0117347030405344,0.0286317194552897,0.8586002406702734,0.0063445084526332,0.0189617367843277,0.0541568258966763,,0.0069812980203296,0.0349000446295783,0.4858770055808775,0.2078137861703832,CCN(Cc1ccccc1)N=O,1,2.8174543030000003,CCN(Cc1ccccc1)N=O
3894,0.4423001540650688,0.9361418663562702,0.0140659949721886,0.2476709547840782,0.4523205228826142,0.0353011962482369,0.0663334294285253,0.0238349759624507,0.3490314234991748,0.4360873105661226,0.0167021566902916,1.0,0.7189414861245838,0.357454794598564,0.3261816343133806,0.9505819849663952,0.0102262712915428,0.3863274514890084,0.0127619834413893,0.0265388823119662,0.8565425285254081,0.0181055276248427,0.0476972835150994,0.0999686606194795,0.0482413063969174,0.0045344860777466,0.2040388296288696,0.487939255494271,0.0,CC(Cl)(Cl)C(=O)OCCOc1cc(Cl)c(Cl)cc1Cl,2,2.564020652,CC(Cl)(Cl)C(=O)OCCOc1cc(Cl)c(Cl)cc1Cl
6530,0.6089505024558475,0.7683379946178513,0.056746966487856,0.2797803178480931,0.6120787141007805,0.0706023924964739,0.0120333212416757,0.0620305946114584,0.3488799251974517,0.5448621670965909,0.0958426593837472,1.0,0.6291175386955419,0.3565419106895345,0.2236778335833365,0.9466142601092944,0.0182781635838514,0.4098170995418251,0.0514861442862017,0.0546284171973279,0.8576974588752798,0.0784292493440951,0.0795869227478207,0.4889349774217896,0.215137536394255,0.0539071014575613,0.0348924671822053,0.487826113926164,0.1726880332175721,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1,2,2.241739252,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
13224,0.4425152421585898,0.968098123003562,0.0498109622122369,0.2292027285565779,0.5117017980642492,0.0967851623265147,0.0100461498348413,0.0773010453813597,0.3472172973463897,0.3983562422488881,0.0840405653322973,1.0,0.5759951130065248,0.3582427566221898,0.1885900434516077,0.9547881427114784,0.0648260587729208,0.4160716810596186,0.0451931538585872,0.0302896683678868,0.8566552795129014,0.2318759466634648,0.0492203182049705,0.0985882901415791,0.1392414155549872,0.1416353619323321,0.0348600755650004,0.4879008017801185,0.0,CC(=O)O[C@@H]1[C@@H](O)C2OC3C=C(C)C(=O)C(O)[C@@]3(CO)[C@]1(C)[C@]21CO1,0,4.947,CC(=O)OC1C(O)C2OC3C=C(C)C(=O)C(O)C3(CO)C1(C)C21CO1
158,0.4405020147594012,0.9376436528301864,0.0164373799956452,0.0202683846907685,0.4236989577766779,0.0336484466498584,0.1429426145175628,0.0249133061125678,0.3503170360058408,0.3860317152771702,0.0175316273635084,0.8995304084081575,0.691404737151899,0.3572161990561544,0.2154358384818045,0.8264912504341427,0.017536532674369,0.2668248673914054,0.0299635423214381,0.0845993790262027,0.99488415962737,0.01366484520812,0.0379590531107243,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.1748349828626165,0.4882221611293388,0.0,COP(C)(=S)Oc1ccc([S+](C)[O-])c(C)c1,0,4.967446567,COP(C)(=S)Oc1ccc([S+](C)[O-])c(C)c1
1112,0.4414213653284455,0.712631294490807,0.0104119242265286,0.3540929849871114,0.3860669731147855,0.0235816948864559,0.0111781295243336,0.0130959591914805,0.3473344831525723,0.3375651998361587,0.0103079165089854,1.0,0.5147413736943673,0.3570629105266425,0.2052037145805222,0.9491157877820364,0.0,0.3750935344698527,0.0094466694204486,0.0,0.8556523324658314,0.0103605389184842,0.0119095427584023,0.1119373269827673,0.011514283189158,0.0060459814369954,0.034806938613059,0.4880095146008728,0.0,COc1ccc(C=CC(C)=O)cc1,3,1.370981611,COc1ccc(C=CC(C)=O)cc1
2909,0.5761208939482263,0.7657511019990481,0.0285793463845285,0.3189483450057722,0.4386167852610741,0.0244962839219488,0.0109945992096791,0.0209140110238597,0.3472774484010641,0.4573416897246086,0.0301818480500531,1.0,0.6461673461881665,0.3571408918808125,0.2294693202251954,0.9495470957993496,0.0113135855595567,0.4575672346699732,0.0259298503978017,0.0806509566098299,0.8558534382138253,0.0276381457536132,0.0313921854008347,0.123547209157057,0.0962106536458378,0.0075681654576915,0.0348431937212257,0.4879127036487034,0.1559130560585235,CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21,2,2.192748884,CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21
4745,0.5732579457058684,0.7463683543696994,0.0311249232961855,0.2980319798636179,0.4130991238569862,0.0471633897729119,0.0660272531219535,0.0194436100417879,0.3472568831631908,0.4685029678072688,9.134120781371808e-05,1.0,0.7372221126410158,0.3572519417822062,0.2666298740065636,0.9498725847159818,0.011973108738249,0.4100541225365817,0.0282394353549684,0.0219728006738215,0.8568943141518106,0.01366484520812,0.0357081488306254,0.0934965894976043,0.0628104440521866,0.0052359735152472,0.2040017844099907,0.4878606445037945,0.0709021984535983,COC(=O)c1cc(Cl)ccc1OC(N)=O,2,1.963067813,COC(=O)c1cc(Cl)ccc1OC(N)=O
9998,0.4471729942546034,0.9416169426428525,0.1510718739484154,0.0331456091970798,0.5685379205631089,0.2546394340947263,0.1360613016928265,0.1157554159594034,0.3449388831628064,0.5291698213171389,0.054132935021373,1.0,0.6819447711684015,0.3607369630202317,0.2747001746170331,0.847394511379583,0.098283643534342,0.581968342510874,0.1551265243081121,0.0,0.8577864032528297,0.0138140518913122,0.183328104318801,,0.1323839235092896,0.0080613085826606,0.174599815403927,0.4877603885082707,0.0,O=S(=O)(O)OC1C(OS(=O)(=O)O)C(OS(=O)(=O)O)C(OS(=O)(=O)O)C(OS(=O)(=O)O)C1OS(=O)(=O)O,3,1.944837859,O=S(=O)(O)OC1C(OS(=O)(=O)O)C(OS(=O)(=O)O)C(OS(=O)(=O)O)C(OS(=O)(=O)O)C1OS(=O)(=O)O
7952,0.5958576427420701,0.9378718037343238,0.0284289079356281,0.0212416421910116,0.511630293513473,0.0452961922260398,0.1429067690524602,0.0299859155529618,0.3490550111555128,0.4899154232887061,0.0494053556534848,0.8594052919605155,0.6996979892780769,0.3572734314254737,0.2044306642412501,0.8269887913804309,0.0121868409716472,0.3864567783688805,0.0408433756577647,0.0516521273234071,0.8557972166869954,0.0215890522551223,0.0596627611161602,0.1185052856793711,0.0447012572688559,0.010122882129478,0.1748346681475717,0.4879891493120355,0.1031915508657894,CCOP(=S)(Oc1cnn(Cc2ccccc2)c(=O)c1OC)OC(C)C,0,4.41,CCOP(=S)(Oc1cnn(Cc2ccccc2)c(=O)c1OC)OC(C)C
6976,0.574980951765989,0.7525570153155091,0.0288010451513292,0.3192041974293294,0.4942578215454928,0.059512095844398,0.0107186433406836,0.0708442229871917,0.3524340909561523,0.4319370014815296,0.0205244918101572,1.0,0.5899228346238553,0.3574245850479806,0.1500843702491649,0.9507604400283868,0.0,0.3768321855308423,0.0261309962105565,0.0817094840792222,0.8541502529105915,0.0138140518913122,0.0451722807872227,0.1072428763256757,0.0573109837035973,0.0045344860777466,0.034792621564542,0.4881685303150922,0.1066751115448549,CCN(CC)CC/N=C(\O)COc1cc(OC)c(OC)c(OC)c1,2,2.2865024,CCN(CC)CCN=C(O)COc1cc(OC)c(OC)c(OC)c1
12679,0.5741672888495539,0.9368180333716104,0.0152378313109919,0.2596728239164965,0.4771444991597761,0.011719501361781,0.0111498244017733,0.0253721997245159,0.3545087946361187,0.3431589806437097,0.0273051373346444,1.0,0.5270978948163731,0.3572051744619798,0.1875257633957659,0.9498348056311646,0.0,0.3879545131503369,0.0138251827373789,0.1383234420806718,0.8539559454417952,0.031486278801191,0.0198009854896427,0.1575437375925155,0.011514283189158,0.0251945823927666,0.0347526968432817,0.4882402391111109,0.1155216951661787,CN1CCC(Oc2ccc(N)cc2)(c2ccccc2)CC1,1,2.838060843,CN1CCC(Oc2ccc(N)cc2)(c2ccccc2)CC1
8296,0.5915530015664403,0.70516248527474,0.0165878184445456,0.3063553877242684,0.2985561108916494,0.0119687072536806,0.0057549225471292,0.0185858902474897,0.3418457903449174,0.2665908924664389,0.0190403006249754,1.0,0.6819447711684015,0.3620443284411692,0.1489821364790857,0.9735168713690568,0.0,0.5709076118596672,0.0150500170614751,0.0,0.8586472959179074,0.0063445084526332,0.0257148350034755,,,0.0099345612458998,0.0349017325568721,0.4858634809518743,0.3142783494195856,O=NN1CCCCO1,2,2.145828935,O=NN1CCCCO1
2222,0.5815828506121206,0.7644610878223203,0.0463192066351273,0.2811078096661678,0.5381769725093904,0.071063684859114,0.0113381083204519,0.0438232323004499,0.3471805425122984,0.4343967708992767,0.0586969588307505,1.0,0.6200846746618404,0.3570341081172869,0.1954343244361797,0.9490466055534192,0.0226109287573403,0.4149615342775956,0.0420251073076991,0.1340277279841404,0.9952022671846448,0.0233419171272157,0.0557730378417367,0.1942295793422095,0.2444988989670204,0.0099729615734309,0.0349668607683307,0.4852831253278257,0.0839528158002446,COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,2,2.184205977,COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1
11663,0.4414239203568344,0.9361548111540268,0.0147667214315406,0.2690394501344127,0.3724257164919462,0.0244962839219488,0.0109721306062668,0.0167329018434002,0.3490670723537719,0.3518932718999755,0.0287893285198262,1.0,0.5163339811206057,0.3572295507706529,0.1900615128184775,0.9499284261335252,0.0055595223406923,0.5346031759295518,0.013397747885275,0.024338748829441,0.8556467049739026,0.0051802694592421,0.0113680724215458,0.0612533319278681,0.0145070877644708,0.0069812980203296,0.034806641386765,0.4880114774034109,0.0,CC(C)(O)C(=O)c1ccccc1,2,1.986470326,CC(C)(O)C(=O)c1ccccc1
11471,0.5742137663083031,0.707827727686124,0.0095251291593261,0.2700817795837303,0.2469459154093756,0.0,0.135864405550137,0.0184626540690826,0.3491645362813333,0.3081504251219156,9.134120781371808e-05,1.0,0.6739850956327992,0.3639649067722524,0.1891014829219251,0.845330726909905,0.0,0.629026637595523,0.0201684596181821,0.0572634389105794,0.5897983334281821,0.0,0.0186789336618117,0.0129087470659252,,0.0166607657043502,0.1745121526450055,0.5356383060142146,0.4055989072331719,S=C1NCCN1,2,2.055046877,S=C1NCCN1
11854,0.5763475182522428,0.9412048840369848,0.0357924741186484,0.0315778344465849,0.4740677990873604,0.0442655252941374,0.1359127341323688,0.0391932433713765,0.3468981308757307,0.4313098209017283,0.0073150520623366,1.0,0.7214903942679681,0.3574604523628711,0.2269715905583334,0.8463991692930223,0.0099489743934044,0.382859459793846,0.0354842765036547,0.1118618901144828,0.8550894898259759,0.015187781574879,0.0520398992575866,0.1063981540202771,0.0140064392381388,0.0102347602491933,0.174549958727412,0.4879591660678977,0.1801424728013657,COCCOc1cccc(S(=O)(=O)Nc2ncccn2)c1,2,2.0356010490000003,COCCOc1cccc(S(=O)(=O)Nc2ncccn2)c1
5975,0.5747835851329184,0.7839449898665255,0.0563233634870048,0.3010812144735467,0.6377865055055318,0.0237243870493498,0.0140726474390107,0.0170437639821379,0.3488529055206313,0.4628442846570096,9.134120781371808e-05,1.0,0.5724946354373722,0.3550632100246672,0.3155920595371147,0.939231667033692,0.0332809195111945,0.510393983419491,0.0511018121082595,0.1900580329153421,0.8565663144616907,0.1166864702649084,0.0567578317544367,0.0,0.757475578317872,0.0551634357131949,0.0348543709728476,0.4879708780526497,0.0766422716800044,O=C(Nc1cccc2c(=O)c3c(ccc4c5cc(NC(=O)c6ccccc6)c6c(=O)c7ccccc7c(=O)c6c5[nH]c43)c(=O)c12)c1ccccc1,3,2.025708599,O=C(Nc1cccc2c(=O)c3c(ccc4c5cc(NC(=O)c6ccccc6)c6c(=O)c7ccccc7c(=O)c6c5[nH]c43)c(=O)c12)c1ccccc1
4408,0.9965238138744884,0.9361527655661754,0.0238207407114155,0.2754040566018053,0.5008377713702142,0.056940649247428,0.0109851285952948,0.03350745889119,0.3524256260823315,0.4652181811973362,0.0186794855553118,1.0,0.7240766686406439,0.357249524887393,0.2462894402646824,0.9501034069197776,0.0116527067245972,0.4001755492735859,0.0216123992026005,0.0841027238868203,0.9966182117962864,0.0511720060777569,0.0507902591441072,0.1863324049473865,0.0596824975372054,0.0212463502905193,0.0608763483941632,0.4131882569992381,0.1683225545125196,OCCCOc1nn(-c2cccc(C(F)(F)F)c2)c2ncccc12,2,2.5280176290000003,OCCCOc1nn(-c2cccc(C(F)(F)F)c2)c2ncccc12
12400,0.5755038456953916,0.9379692096252826,0.0133098438211365,0.2625195025117475,0.4482747762134939,0.011719501361781,0.0110111102411197,0.0258725069857828,0.3524375001051625,0.328548824157983,0.0477382879369879,1.0,0.5276914869950755,0.3572060662418483,0.158943953885229,0.9498456863949144,0.0055595223406923,0.506174989109965,0.0120759325443149,0.0861669425935053,0.8535988701822921,0.0089724899003046,0.020047805700958,0.0973105020424879,0.0072535438822354,0.0155848804347312,0.0347526227603837,0.4882402862302405,0.1410658724366513,CCOC(CC)(C1=NCCCN1)c1ccccc1,2,2.516498355,CCOC(CC)(C1=NCCCN1)c1ccccc1
11373,0.1404243194970902,0.7287117356859895,0.0,0.2890002823357929,0.3397011527746409,0.0,0.0112392767662269,6.257541731269304e-05,0.3529540508531312,0.284509937707796,0.0394734512273189,1.0,0.3818379285883065,0.3569973272122723,0.1540003174855146,0.9488278748331392,0.0,0.5862660823347043,0.0,0.0,0.5786333576935495,0.0115556796277628,0.0,0.0832281087273516,0.0239506741958061,0.0060459814369954,0.0027797769616846,0.7854146859913642,0.0,Cc1cccc(C(C)C)c1,2,1.655067256,Cc1cccc(C(C)C)c1
5035,0.4430155336576493,0.7703832666877246,0.0503493735030384,0.2820375502381413,0.5406106956943731,0.0707068755253671,0.0120824259657404,0.0230998792765356,0.3488594357015411,0.4696560810942475,0.0190403006249754,1.0,0.5758524152143912,0.3565191162342201,0.2730378187364764,0.9462013540468333,0.0454249953976039,0.4074198848987072,0.0456816508324203,0.0,0.8569068298288967,0.0506547867798778,0.0497924793852889,0.3012918512133613,0.3445980486591348,0.0176455514421077,0.034884829786043,0.4878750812155847,0.0,CCOC(=O)C(c1c(O)oc2ccccc2c1=O)c1c(O)oc2ccccc2c1=O,2,2.6867660360000003,CCOC(=O)C(c1c(O)oc2ccccc2c1=O)c1c(O)oc2ccccc2c1=O
4727,0.5747446830843914,0.7494110140247852,0.0202775193491557,0.1126677988045339,0.4480886159231712,0.0235816948864559,0.1358735299472213,0.0253838585132951,0.3490326886358023,0.387664947444249,0.0103079165089854,1.0,0.6647903865826018,0.3572553580577031,0.2312284581117549,0.845040423944042,0.0,0.3761178060575761,0.0285411540741006,0.0308318529378149,0.8556609917255358,0.0366085454276757,0.0318500648698484,0.0918501771503196,0.0988467927540311,0.0358496651746949,0.1745125514405323,0.4880091073732922,0.1350926037799133,CNC(=O)c1sc(-c2ccccc2OC)nc1C,3,1.515764594,CNC(=O)c1sc(-c2ccccc2OC)nc1C
4292,0.4426027577909428,0.7501155322135248,0.0208238484530572,0.2753903020168149,0.5175411491174258,0.0471633897729119,0.011321739473755,0.0188099363906351,0.3488873120419728,0.4371305894738701,0.0681714385393314,1.0,0.5053612583631708,0.3570628216797117,0.1865488314368386,0.9490913229772,0.0118500928581839,0.4148217332693784,0.0188933388408972,0.0,0.8568423684569356,0.0148038530561442,0.0252088618007491,0.2667472899011261,0.0726556814345314,0.0130272794573251,0.0348578459409123,0.4878635238523291,0.0,CCCCC(CC)COC(=O)c1ccccc1C(=O)OCc1ccccc1,3,1.5663622430000002,CCCCC(CC)COC(=O)c1ccccc1C(=O)OCc1ccccc1
8993,0.5732445330226319,0.504191199226091,0.0139551455887883,0.3119254535620007,0.2363822512865371,0.011719501361781,0.0050332688746874,0.0205445578745983,0.3524214291955359,0.237791218618579,0.0095658209163945,1.0,0.5371460166243266,0.3626866396464834,0.0784712488852991,0.9766747914793384,0.0,0.4881609762741318,0.0126614105350119,0.0600071408483771,0.8532271784643669,0.0,0.0117269315642043,,,0.0,0.0347570795087232,0.4882213293472272,0.1765949354300994,COCCCN,2,2.075001622,COCCCN
1401,0.5768889197694815,0.7599474791526488,0.0213305884914586,0.3187847229714418,0.3766443950661396,0.0234070604709496,0.010725336274468,6.257541731269304e-05,0.3545030340498256,0.547178836600082,9.134120781371808e-05,1.0,0.6830028684841003,0.3573565875799966,0.2745827049765855,0.9508076094132256,0.0,0.2516689286447949,0.0193531006986224,0.0530777646239325,0.9953464492878628,0.0251343803171769,0.0259715468037988,0.075946877224519,0.0145070877644708,0.0105804675147421,0.0347717531950037,0.4876585377979007,0.2222808463120612,[O-][n+]1cc[n+]([O-])c2ccccc21,1,2.510941592,[O-][n+]1cc[n+]([O-])c2ccccc21
7539,0.5753314662582312,0.7288562983815315,0.007668401987371,0.2981273852451284,0.4654807373692056,0.0,0.0660274135598294,0.0375348152282417,0.3529453250532787,0.3238838709367658,0.0097486974477096,1.0,0.5619582876549852,0.3572710989641259,0.1977488292721645,0.9500429096861386,0.0,0.4910142398055292,0.0069574899876079,0.1349776443582234,0.7164879722410407,0.0176865462444915,0.026697826975486,0.1429136279829037,0.011514283189158,0.011453671630525,0.2040017860674952,0.5353463451567614,0.1962088215651591,CN(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1,2,2.49832554,CN(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1
8896,0.4400014517288961,0.7416348550462372,0.011662938696332,0.2962703955263847,0.4368612442377749,0.0243535917590549,0.0661090492705905,0.0052246875684245,0.3544765438486079,0.3926274074412532,9.134120781371808e-05,1.0,0.6594272479321936,0.3574367836873706,0.3492104284070165,0.9506594129125812,0.0,0.4190341557649089,0.0105817065067078,0.0704844836596093,0.853961175578411,0.0323859843376568,0.0302824964201143,0.170663438624061,0.0712755096284107,0.0104719470304945,0.2040193658988145,0.4882120838210584,0.0,Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl,2,1.893514346,Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
4871,0.4435294795629092,0.7664550971719261,0.0199687246382549,0.2717096490527972,0.5646687502950704,0.0235625903194555,0.0124334416777946,0.0052246875684245,0.3490942767533523,0.4710976918449788,0.0365050688569554,1.0,0.4796377895509067,0.3565562839380323,0.2601233540702465,0.946533569519886,0.0055838759325439,0.4069978668292396,0.0181174907059858,0.0258894014028364,0.8580278860931545,0.0609235382283531,0.0187643909713749,0.6051211928974487,0.2716857727689467,0.0369650087708678,0.0348848734540199,0.4877735158441884,0.0,O=c1oc2ccccc2c(O)c1C1CC(c2ccc(-c3ccccc3)cc2)Cc2ccccc21,0,5.681759343,O=c1oc2ccccc2c(O)c1C1CC(c2ccc(-c3ccccc3)cc2)Cc2ccccc21
611,0.4427982862714155,0.7106270682558954,0.0343395554147944,0.3220932794900217,0.4178200441383214,0.0708877768222617,0.0061935997013112,0.0371811261321666,0.3468275000347492,0.4141437954085389,0.0394734512273189,1.0,0.5867932511380751,0.3617308802414271,0.1813162949440428,0.9713691916226772,0.0118500928581839,0.412868158163548,0.031156049639913,0.0,0.8570173271339515,0.0,0.0359473444131714,0.0699763464255091,0.0191493215295859,0.0,0.0348707952245126,0.4878631538569493,0.0,CC(=O)CC(=O)OCCOC(=O)CC(C)=O,3,1.566186005,CC(=O)CC(=O)OCCOC(=O)CC(C)=O
5939,0.5880082248710232,0.7287997639486689,0.0128031037827352,0.3164232199586037,0.376118506970136,0.0118621935246749,0.0106798414119549,0.0126500513786984,0.3491637880437249,0.3538349415535926,0.0095658209163945,1.0,0.6085938997069869,0.357451506443562,0.2114503856727446,0.9510931334765832,0.0,0.5352708113707569,0.0116161706865896,0.0567212543406513,0.8556419472744771,0.0196212739962895,0.0198460041418288,0.0726774560952651,0.0048356959214902,0.0180322301110002,0.0348051286816529,0.4880207776858449,0.21973790251379,O=C1CCN(c2ccccc2)N1,1,2.690201435,O=C1CCN(c2ccccc2)N1
8888,0.4401091073684311,0.5084062396768333,0.00730814149132,0.3220764519232429,0.2904098105702824,0.023439002723562,0.004019011169407,0.0267777679800171,0.3524253841525919,0.2838297747464065,0.0205244918101572,1.0,0.4834678753255075,0.3637361322566365,0.0910319000786499,0.9815613932084754,0.0,0.4927494770668176,0.0066306280418814,0.0578070073658518,0.8534042680031921,0.0,0.012743116705255,,,0.0,0.0347626786947924,0.4881890712413942,0.0,CCOCCOCC,2,1.430064766,CCOCCOCC
1587,0.346174591121358,0.96794592507497,0.0,0.2260185038284891,0.443955003727336,0.0,0.0663959844440428,0.0197331716570121,0.3540177599155986,0.369280608876854,0.0477534294559305,1.0,0.6091528523111069,0.3588747916715781,0.3871423740640791,0.957247994014477,0.0139772912511046,0.6637896077300438,0.0,0.0235234532472169,0.6058711647597316,0.2091021068304384,0.0409668743210385,0.0683662632514844,0.0668855020008918,0.166382526308653,0.2040558849033468,0.7881915850947754,0.0,ClC1=C(Cl)C2(Cl)C3CC(Cl)CC3C1(Cl)C2(Cl)Cl,3,1.699360115,ClC1=C(Cl)C2(Cl)C3CC(Cl)CC3C1(Cl)C2(Cl)Cl
1531,0.5749342761483651,0.9400702939677348,0.0184089154575506,0.0303414536061007,0.3574039801372127,0.0208265225705754,0.1359758772566877,0.0307339334443269,0.3468562763998148,0.3699358117871547,0.0184810815636996,1.0,0.7704944990657263,0.3620148301611835,0.2365216584649576,0.8451472646794328,0.0097643157379881,0.5123712421404123,0.047585352274564,0.0,0.8550167093283502,0.0253245104685748,0.0365097252327426,0.0379734386122595,0.0072535438822354,0.0687633144158168,0.1745534594099124,0.4879910286647589,0.1115247509694605,O=S1(=O)CCC(N=C(S)S)C1,2,2.094518397,O=S1(=O)CCC(N=C(S)S)C1
9069,0.4434737860581439,0.9382377402535078,0.0354401314356974,0.0305371605431092,0.5901261858910294,0.0897422090235651,0.1357700543057564,6.257541731269304e-05,0.3514348438586737,0.6713451297751253,9.134120781371808e-05,0.610965510745072,0.6134713184490088,0.3574504939827506,0.2730216187792681,0.869705995684832,0.015529392925784,0.4696780238835655,0.039201882150105,0.0265388823119662,0.8559027965397027,0.0357385727290172,0.068461772781278,0.3253358402449676,0.0400502441395365,0.0339711735183142,0.1650915210572423,0.4879266046448842,0.0,O=P(Oc1ccccc1)(Oc1ccccc1)Oc1cccc(OP(=O)(Oc2ccccc2)Oc2ccccc2)c1,3,1.963311807,O=P(Oc1ccccc1)(Oc1ccccc1)Oc1cccc(OP(=O)(Oc2ccccc2)Oc2ccccc2)c1
9180,0.57607066832616,0.9363422529748346,0.0291969358063302,0.0569247853535252,0.3814743969053622,0.0350948868520415,0.1357080844635989,0.0353536377906829,0.3489940238782872,0.4818312763373708,0.0275291355380874,1.0,0.702477034129665,0.3612133594451597,0.1584515378939541,0.848424557946779,0.0218528805457545,0.261542006795567,0.0264901851619044,0.0308318529378149,0.9948841259662003,0.0,0.0369830629974195,0.0043029156886417,,0.0,0.1745091626793975,0.4876703243996416,0.1830349410860151,CNC(=O)ON=CC(C)(C)[S+](C)[O-],0,5.624233672000001,CNC(=O)ON=CC(C)(C)[S+](C)[O-]
5379,0.5736989574714595,0.7069455370200157,0.0115204180605316,0.3804779064640122,0.204328640270571,0.0118621935246749,0.0040433166463057,0.0131584412117625,0.3472448454013674,0.3301926206823274,0.0103079165089854,1.0,0.6044361641641572,0.3635186658984508,0.111167602587507,0.9802735952697644,0.0,0.547897847084085,0.0104523984842226,0.0611215213057018,0.8556408949032435,0.0,0.0114627686529375,,,0.0,0.0348051200235103,0.4880208926294057,0.2243244807356318,CNC(C)=O,3,0.988826407,CNC(C)=O
8465,0.5732457491264349,0.7265761351569577,0.0250677962746689,0.2784433149878311,0.3152030065407961,0.0244962839219488,0.0070883401848119,0.017366575494553,0.3472801779699245,0.4129835110368028,0.0389142321660431,1.0,0.5755260367951167,0.3608364249933093,0.1126143759605741,0.9675928333936228,0.0119220905913562,0.5840958755506087,0.0227438443993462,0.0,0.8556552312556592,0.0,0.0168771595314457,0.0307370380080616,0.0239506741958061,0.0,0.0348385427036568,0.4879529671899512,0.1193538275523503,CC(C)CC(N)C(=O)O,3,1.163560311,CC(C)CC(N)C(=O)O
4039,0.5765426624856811,0.7569364566990976,0.0308082107721847,0.298132141162826,0.4379592660888162,0.0,0.0660273272284228,0.0101390340728975,0.3526290190926173,0.3595700873485672,0.0197823962175663,1.0,0.6245503706060991,0.3570296099074586,0.2321075416038306,0.948926628608918,0.0,0.5487279495756932,0.0279520841938901,0.0463115495032625,0.7198359067819042,0.0275969839031043,0.0309224572407619,0.147890693836627,0.0878823097955552,0.0087666730836434,0.2040017849668321,0.5351794048875004,0.2775733995013146,CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1,1,2.752252794,CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
2471,0.5815821597431838,0.9414049448908774,0.0704289475246936,0.0320192725448959,0.5112269419488338,0.0763618110129437,0.1359580109723333,0.0312629404705718,0.3449566425093364,0.4641438508450906,0.0145387629168595,1.0,0.7701230664928078,0.3568413111792182,0.2828076058667979,0.8461013236103486,0.0403366119293297,0.5244360469312306,0.0699197212693737,0.0779586980233016,0.9952020315139696,0.0238761774434119,0.0719151646577827,0.2163342108770546,0.0624004672958034,0.0104719470304945,0.1745610776746364,0.4852818693550013,0.0910816052397058,Nc1ccc(/C=C/c2ccc([N+](=O)[O-])cc2S(=O)(=O)O)c(S(=O)(=O)O)c1,3,1.45,Nc1ccc(C=Cc2ccc([N+](=O)[O-])cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
4126,0.5765449807837657,0.7526330724825493,0.0454244937548249,0.3189588293711876,0.4979842971769798,0.0468780054471241,0.0110395524842319,0.0450581942754703,0.3524319824877223,0.4181821600543692,0.0095658209163945,1.0,0.6436233241503813,0.3571866510679031,0.1839877388474584,0.9496599900812795,0.0,0.3782143478882654,0.041213340277653,0.1106416061987865,0.8540948062562435,0.0300070440601406,0.0505883868758013,0.1710148569384488,0.0983885863805949,0.0076760701868949,0.0347862741926301,0.4881716055829422,0.1959026054796465,COCCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC,2,2.455307487,COCCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC
3914,0.5742131507590853,0.941556014888834,0.0468576179259288,0.0315051161043908,0.4928828789644501,0.0416530451411508,0.1359586331370538,0.0233143158319798,0.3454493916397899,0.4341849754835673,0.0710092986383841,1.0,0.77689788978845,0.3574434409547182,0.2232360291854366,0.8462988615306984,0.0308771951977497,0.5458892114732681,0.0485336111061223,0.0,0.8553313173918978,0.0358336267038956,0.0626559511788553,0.1580093100908231,0.0759076061529797,0.0363679379145255,0.2040017922665372,0.487888316219927,0.1578440539509742,NS(=O)(=O)c1cc2c(cc1Cl)NC(CC1CCCC1)NS2(=O)=O,2,2.579659005,NS(=O)(=O)c1cc2c(cc1Cl)NC(CC1CCCC1)NS2(=O)=O
7709,0.5890289324352358,0.7268531250918286,0.0321225677467883,0.2684404149092194,0.2941487800783422,0.0118621935246749,0.1355727979303497,0.0179571351954887,0.349014316426441,0.3661908826771683,0.0090066018551187,1.0,0.7208618872656752,0.3625236601681905,0.1450585830808236,0.8507848278171092,0.0059970441622643,0.5600039973176447,0.0430811228246618,0.0251673370741379,0.8556428958291646,0.0,0.0286708842681301,0.0182557251738753,0.0145070877644708,0.0,0.1744982618732377,0.4880207505398066,0.4088411326500674,NNC(=O)[C@@H](N)CS,2,2.109761694,NNC(=O)C(N)CS
12434,0.5736086611218909,0.7270192478068899,0.0410538609236128,0.2841339245609906,0.511539312028687,0.0608547613685726,0.007416723049157,0.0345344486805044,0.3468396149331495,0.4224147114968382,0.1708148524935845,1.0,0.5251920544572557,0.3609189987278909,0.1239772366493734,0.96800472747181,0.0178471370204482,0.5503464096324725,0.0372478942547726,0.0561790697707233,0.8560045710716229,0.0,0.0350891620337663,0.1133944662078345,0.0326348087563877,0.0,0.0348625715454942,0.4878636937255469,0.046351411081374,CCCCCCCCCCCCCCCC(=O)NC(CCC(=O)O)C(=O)O,2,2.042007031,CCCCCCCCCCCCCCCC(=O)NC(CCC(=O)O)C(=O)O
8650,0.4422896931327855,0.7457365160439724,0.0184207921772006,0.3312374943364163,0.4357658528253512,0.0362157852837298,0.0111413910372816,0.0112589689847476,0.3491628568447474,0.4312295956620285,0.0098403691026644,1.0,0.5348602682304017,0.3572516462106967,0.2457421634448269,0.9499937301867356,0.0059250464290919,0.4202230742408757,0.0167130619062157,0.0,0.8565249206471695,0.017900188080396,0.0184547177359255,0.1549990809711075,0.0391923478606474,0.0130272794573251,0.0348409131391054,0.4879419850551865,0.0,O=C(OCc1ccccc1)c1ccccc1O,2,2.010684861,O=C(OCc1ccccc1)c1ccccc1O
10779,0.440412971846599,0.9356405180406916,0.0109622122369801,0.0270322450478981,0.3696772765007919,0.0328512176329117,0.6409655407858033,0.0344338887553509,0.3524258177424205,0.526283472703453,0.0307410671113289,1.0,0.6201371404949272,0.3637467087769389,0.1491879249675897,0.4909025785058148,0.00873915549145,0.4873127359154525,0.0238824733751189,0.0867105110487778,0.8539494153482622,0.0,0.0326777519139417,,,0.0,0.1744982680384414,0.488279786611858,0.0,CCO[Si](CS)(OCC)OCC,2,1.916445691,CCO[Si](CS)(OCC)OCC
10900,0.4394283414849427,0.7438830853392446,0.008008867950672,0.2288399783724231,0.3403729217590939,0.0126340903972739,0.2091795027519767,0.0052246875684245,0.3543192997032316,0.3687336991992754,9.134120781371808e-05,1.0,0.7746009468308658,0.3574539702962084,0.4184853346114159,0.950337182468996,0.0,0.6315785338813411,0.0072663924857671,0.0461059437023369,0.7122064207882374,0.0195360195360195,0.0231979861636149,0.0730229006955013,0.0479013483916122,0.0045344860777466,0.5908965420480297,0.4883122426474621,0.0,Oc1cc(Cl)c(Br)cc1Cl,2,2.253300305,Oc1cc(Cl)c(Br)cc1Cl
8105,0.4410369246504406,0.9356431394697255,0.0146162829826401,0.2541668688075784,0.4160971937605746,0.0468780054471241,0.008339944724495,0.0394947558270323,0.3416238414681806,0.3420967479866487,0.0186543021848732,1.0,0.5471439351594639,0.3596898689329724,0.1658915070064441,0.9619500435362852,0.0,0.5136121568478496,0.0132612560837628,0.0,0.8543009373484416,0.026917469700914,0.0269951534095007,0.055999695866337,0.0024178479607451,0.0104719470304945,0.0348027775555517,0.4881014441312895,0.0,C=CC1OCC2(CO1)COC(C=C)OC2,2,1.814954107,C=CC1OCC2(CO1)COC(C=C)OC2
6119,0.4394259389471266,0.9352010143249876,0.008008867950672,0.2663147799456624,0.3339304253897582,0.0126340903972739,0.0087923793163001,0.0108867060429725,0.3418196923658431,0.2664204591470365,0.0666872473541497,1.0,0.4316844393716414,0.3592232168607863,0.1017626682389759,0.959659286623109,0.0055595223406923,0.6623799761161464,0.0072663924857671,0.0,0.712162189665059,0.0,0.0056465773614464,,,0.0,0.0347353659063971,0.4883122792718949,0.0,C=CC(C)(O)CCCCC,2,1.897755345,C=CC(C)(O)CCCCC
4433,0.5742285481090705,0.7434239736078341,0.0093232249252756,0.1184795097614248,0.4898510480675629,0.0118621935246749,0.1356452455712622,0.0359755242848962,0.3491352798287697,0.3714524038853624,0.0205244918101572,1.0,0.5664158919196504,0.3574264306780969,0.1935933702945014,0.8493854653679077,0.0,0.5344221186143829,0.0175463802733427,0.1035609233281658,0.8556506785815591,0.0103605389184842,0.0270960836402101,0.1645757566855076,0.0217606316467063,0.0139625960406593,0.1745016999797522,0.4880207406606972,0.1186984273524706,CCN(CC)CCSC(=O)N(c1ccccc1)c1ccccc1,1,2.94830853,CCN(CC)CCSC(=O)N(c1ccccc1)c1ccccc1
4996,0.9956563270694244,0.7512418841247567,0.0413903679803638,0.2614983990274667,0.4381265707527015,0.0478500346524532,0.0076836087081137,0.0385530666814846,0.3488935674411624,0.4816174618487996,0.04651852224934,1.0,0.757281917293105,0.3600847306213938,0.2105759031329014,0.963986587199117,0.0412975474176846,0.5073758266399607,0.0375532048634183,0.0,0.9951933457127696,0.0552783174069487,0.0499081383627385,0.0386181936897642,0.1135860380075992,0.0266315258170628,0.0608287803006649,0.4132595024514802,0.1545932904095223,C[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O,2,1.861077766,CC1OC(n2cc(F)c(=O)[nH]c2=O)C(O)C1O
5117,0.5755618383784602,0.7672721614941683,0.0209426156495575,0.2978939558260649,0.4686381569063289,0.0247454898138484,0.0660274139637435,0.02303231661602,0.3491331842423424,0.4005644665462778,9.134120781371808e-05,1.0,0.6652635709459677,0.3560398757703782,0.2861039982691915,0.9442578059057112,0.0058633814946676,0.5278595781913145,0.0190010955263016,0.0691418754573175,0.855652314635301,0.0216648962018657,0.0316352040312177,0.2297816313586598,0.0936448175713002,0.0122172715355769,0.2040017862009314,0.4876966380411383,0.1309651153783821,O=C1CN(O)C(c2ccccc2)=c2cc(Cl)ccc2=N1,2,1.855394967,O=C1CN(O)C(c2ccccc2)=c2cc(Cl)ccc2=N1
466,0.5737823135082529,0.7661023331034145,0.0635364912211247,0.2178962940339186,0.5794878930746893,0.1078754589785906,0.4202205623081458,0.0744711106332722,0.3468507657826637,0.4375967640732867,9.134120781371808e-05,1.0,0.7743712594864726,0.3572431826205103,0.3514988449375681,0.8650050705952482,0.0235768558475192,0.4980312820122292,0.0576462348018174,0.0624747207379922,0.8563175038097758,0.0341708867669239,0.1030511174006337,0.2074696658250729,0.206410892423777,0.0078539602728708,0.9999999870347452,0.4878636936756148,0.0647082423058143,O=C(COCCOCCOCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I,3,2.130624988,O=C(COCCOCCOCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I
13229,0.4427536896939845,0.7744665450418441,0.047653358142481,0.2605023864384042,0.589110709828846,0.1299717961779781,0.0129300776155755,0.0784231216232998,0.3490946720478181,0.4578529584239968,0.0461426464979738,1.0,0.5767441165175199,0.3556258185412563,0.225930297713749,0.9420776730605344,0.0303445636303359,0.3761861826650055,0.0432355740737414,0.1101094457030866,0.8567589489755078,0.0917639271327969,0.0713133967704756,0.3948231136738017,0.4569081904369645,0.038617733056764,0.0348807235365092,0.4878962082670766,0.0,COc1cc2c(OC3OCC(OC)C(OC)C3O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)COC3=O,0,4.636,COc1cc2c(OC3OCC(OC)C(OC)C3O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)COC3=O
10124,0.5737931492886574,0.9398543618300316,0.0310497040717353,0.031662130642572,0.4341650065026057,0.0334606129678493,0.1359313809478312,0.0332899687804681,0.3457198574346156,0.4041377321207017,0.0282301094585504,1.0,0.6642155460671858,0.3572230922899503,0.1709726055355866,0.8461277458984567,0.016007683490093,0.5427721565372883,0.0311811928665074,0.0513125193721335,0.855019135266616,0.0094099417609976,0.0367539172695127,0.1017606829483459,0.0391923478606474,0.0060459814369954,0.174550866068547,0.4879751803178654,0.1405260489292921,CNC(C)C(O)c1ccc(NS(C)(=O)=O)cc1,3,1.6340454480000002,CNC(C)C(O)c1ccc(NS(C)(=O)=O)cc1
7182,0.5888290011808988,0.7638600605493898,0.0045171123735624,0.3180551640979131,0.5003675522623361,0.0,0.0120440551644456,0.0433311944144694,0.3524658694710764,0.352983945712425,0.0205244918101572,1.0,0.4883884173433666,0.356430571884202,0.1784464103126765,0.9460698103426244,0.0,0.4542776830073418,0.004098345934879,0.1631071485391114,0.7274975343270513,0.0500287389936726,0.0216647341005234,0.2223375511365106,0.0575264994862477,0.0277927966693122,0.0183857417390479,0.5302121491647108,0.1699159963232711,CCN(CC)CCN(C)n1cc(-c2ccccc2)c2ccccc21,2,2.694224392,CCN(CC)CCN(C)n1cc(-c2ccccc2)c2ccccc21
9306,0.5911788968387925,0.7042646049049442,0.0129337476988855,0.3388401541323165,0.2393144360165433,0.0,0.0039091690575093,0.0188663926745417,0.3418121131005232,0.2281396427922474,0.0103079165089854,1.0,0.6276141312301894,0.3637039813428018,0.1088941015726873,0.9817894259540624,0.0,0.5591880195527567,0.0117347030405344,0.0594635723931046,0.8585997020510836,0.0,0.0182253104421341,,,0.0,0.0349000276174871,0.485877023059411,0.3964546992619553,CCN(C)N=O,1,2.990782692,CCN(C)N=O
12280,0.5815940118348528,0.937518587465958,0.0385280785447059,0.2645470334395076,0.3957272439819479,0.0367835913753756,0.0070867341900368,0.0348490769886097,0.3472537492769477,0.4612550378200841,0.0389142321660431,1.0,0.6908912265015072,0.3607056210746705,0.1589856999232743,0.967357170491458,0.0164233628977585,0.5126428876259781,0.0349562687451733,0.1129494795652535,0.995201122259183,0.0,0.0425221927991651,,0.0048356959214902,0.0,0.0349607511617112,0.4852862691315188,0.2574955345252684,CN=C(O)ON=C(C)C(C)(C)[N+](=O)[O-],0,4.193976077,CN=C(O)ON=C(C)C(C)(C)[N+](=O)[O-]
5788,0.5749747174438957,0.7532469880841385,0.0129337476988855,0.2980232030908176,0.4855467332209968,0.0118621935246749,0.0660274805389035,0.0250399046455343,0.3252516759778547,0.3783088221607926,9.134120781371808e-05,1.0,0.6052389467210577,0.3565860818055749,0.2857195752497363,0.9468295207965854,0.0,0.5197610028993473,0.0117347030405344,0.0706502983327036,0.8556519756146727,0.0208887368729383,0.0260847678616545,0.2702026721393413,0.0936448175713002,0.0122172715355769,0.2040017868836484,0.4880207214720309,0.1219157556616629,C#CCN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21,3,1.724783928,C#CCN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
2199,0.5745663590016956,0.9379767392751428,0.0195609572636037,0.2619183699588434,0.4282978169831936,0.0237243870493498,0.0110054676191616,0.0242084500938987,0.3489183182158979,0.4052971619576245,0.0279555612722805,1.0,0.6089987490459782,0.357204640061729,0.2026573934439238,0.9498480379277362,0.005497857406268,0.5404640306202764,0.0177475260860975,0.0308318529378149,0.8558483288925384,0.0570364602022752,0.0253367314412323,0.0793811454554888,0.0190096627068851,0.0253758470520614,0.034815039320743,0.4879712931683571,0.1603777978904092,CCC1(c2ccccc2)NC(=O)N(C)C1=O,2,2.409547266,CCC1(c2ccccc2)NC(=O)N(C)C1=O
5391,0.5767224546478757,0.9374438637726044,0.0579267206397592,0.0311104055743877,0.4424337665578385,0.035508052294682,0.1357493033106926,0.0220047777076949,0.3494250138569339,0.5206111575603518,0.0097486974477096,0.7911900734950676,0.7526134669282867,0.3572734489224343,0.2004189258572109,0.869721765535414,0.0136044208187077,0.5584333195865472,0.0560801709739407,0.0,0.8536897475284396,0.0063445084526332,0.0548986693954548,0.0688189758368374,0.0140064392381388,0.0069812980203296,0.1650839475015678,0.4881286836223291,0.3266151236189548,N/C(=N\Cc1ccccc1)N/C(N)=N/P(=O)(O)O,2,2.202867986,NC(=NCc1ccccc1)NC(N)=NP(=O)(O)O
11923,0.4424218459820452,0.9379390685083712,0.0223717809141115,0.1184793906135904,0.5274354608946001,0.0463723883333125,0.1356453629159307,0.0170832874089914,0.3488887655901064,0.4006220406565978,0.0492224791221697,1.0,0.5571102120512179,0.3572313853396153,0.2226879727939336,0.8493736193962992,0.0,0.3663809760563034,0.0293852481097681,0.101976599316391,0.8566337074298472,0.1575653784779751,0.0317997131303242,0.2491580807748347,0.0980082480957382,0.1955696689043809,0.1745017024184212,0.4879009502728173,0.0,CC1(C)C(C=C2CCSC2=O)C1C(=O)OCc1coc(Cc2ccccc2)c1,2,2.603934801,CC1(C)C(C=C2CCSC2=O)C1C(=O)OCc1coc(Cc2ccccc2)c1
9530,0.5741485610081944,0.9363852634458448,0.0184524634296007,0.2687134052917194,0.5060566707002303,0.0354438884111308,0.0660275305095925,0.0246666554867382,0.3488940880934972,0.3932228605552066,0.0287893285198262,1.0,0.6078804490082389,0.3570180249946904,0.2482592472270777,0.9488346948593764,0.0055595223406923,0.3962123517626886,0.0167417970223235,0.0771434024410775,0.8558748880884143,0.0423410318079782,0.0313911706642899,0.2292890219246211,0.074023142222144,0.0137655952637177,0.2040017881384931,0.4879711634461892,0.0532384469240375,CN1C(=O)C(C)(C)Oc2cc(C(=O)C=Cc3ccc(Cl)cc3)ccc21,2,2.007163532,CN1C(=O)C(C)(C)Oc2cc(C(=O)C=Cc3ccc(Cl)cc3)ccc21
7228,0.4422720098885844,0.9361146987271284,0.0104119242265286,0.2374698680614767,0.3958667740433653,0.0235816948864559,0.0665454613355833,0.0161010829831156,0.3490859349351435,0.3945059368924161,0.0642931748410103,1.0,0.6314724921436053,0.3608534462655865,0.1909643964627731,0.9675351385491208,0.0098231256272634,0.4174617292954062,0.0094466694204486,0.0,0.8565488134008544,0.0,0.0289641743698163,0.0387262411977756,0.0239506741958061,0.0,0.2040281814393424,0.4879543593312668,0.0,CCC(CC)C(=O)OC(C)C(Cl)(Cl)Cl,2,1.87352985,CCC(CC)C(=O)OC(C)C(Cl)(Cl)Cl
3815,0.5748051777190095,0.7652012672723553,0.0270630851758744,0.2802134669577705,0.5092224883632819,0.0244962839219488,0.0121550654821793,0.0538220356393539,0.3491231642558592,0.3571050170519271,0.0470873972207573,1.0,0.568180447998585,0.3562643627524079,0.1879523811413604,0.9452696588235124,0.0,0.5401358836422131,0.0245541567141394,0.12987063883864,0.8556444228721775,0.0632709857698606,0.0323266116597799,0.3065756687350552,0.1792861979274097,0.0314276576962626,0.0348064326669813,0.4880121708606497,0.1559254541702797,CCC(CO)NC(=O)C1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1,1,3.562278791,CCC(CO)NC(=O)C1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1
5347,0.4412898200202935,0.7417185538586809,0.0546606227360003,0.2579741273917949,0.4965338759216514,0.1100484574334937,0.0065882234837868,0.1021396808123684,0.3524210610431511,0.3819824292249286,0.1030710737156778,1.0,0.5515058630102694,0.3613650079180206,0.1274045559171362,0.9698542769207258,0.0486543535879985,0.500258001686263,0.0495932185125985,0.0,0.8538783638995163,0.0164348911815596,0.0555503009473122,0.1172655328282711,0.1193104175567416,0.0057002059640366,0.0348270766892696,0.488137699240863,0.0,CC(O)COCC1OC(O)C(OCC(C)O)C(OCC(C)O)C1O,3,1.549445384,CC(O)COCC1OC(O)C(OCC(C)O)C(OCC(C)O)C1O
7197,0.5760721357527834,0.7288448120325722,0.0200676973020051,0.1154620609171718,0.3716554131909163,0.0238309007783555,0.1357756103945787,0.0288924634684163,0.3490295812826768,0.4818123396112028,0.0180546558295065,1.0,0.768355846893829,0.3623484873919694,0.2153901644430655,0.8480010325575794,0.006048062309157,0.5454730643267579,0.0363822488820243,0.0530769922007292,0.8568390498333219,0.0125062767852494,0.0383097261597551,0.014266869239655,0.0190096627068851,0.0964467465551004,0.1745148496428281,0.4876759347164759,0.2004082401127883,CNC(=O)ON=C1SCSC1C,0,5.369999714,CNC(=O)ON=C1SCSC1C
1857,0.4435587060599597,0.9354327111878418,0.0192679981789029,0.2655383949516214,0.5026679168888013,0.0343675026457437,0.0118627437618699,0.0130998674814963,0.3490756943731979,0.4711885127410962,0.0370541652294952,1.0,0.5286706772879272,0.3565947040629327,0.2375208916807455,0.9466796914059332,0.0057442031551818,0.4054195369034623,0.0174817262621001,0.1153722418215361,0.8580636421995189,0.0438861806891914,0.0259422741679035,0.2562169466300042,0.1510889036489713,0.0203385598191301,0.0348873686282665,0.4877604391357188,0.0,COC1(C)CC(c2ccccc2)c2c(c3ccccc3oc2=O)O1,2,1.906281156,COC1(C)CC(c2ccccc2)c2c(c3ccccc3oc2=O)O1
1447,0.442778987924731,0.9398459856962252,0.0135157069617371,0.0295149717306668,0.2419520091259402,0.0208265225705754,0.1360857000046932,0.0138407691049585,0.3457017492292292,0.4279239756207552,9.134120781371808e-05,1.0,0.8767861343593732,0.3674259329454135,0.3663526371140567,0.8461281820905576,0.0141571056334832,0.5472758828996189,0.0152727142113108,0.046732858097674,0.8550156912834389,0.0,0.0288088655199683,,,0.0,0.2040312289327986,0.4879911903603614,0.0,O=S(=O)(Cl)CCl,1,2.602637499,O=S(=O)(Cl)CCl
1941,0.4426459685010726,0.968021843264236,0.0281319899443773,0.0260792190728143,0.5179013100543212,0.0673577484473925,0.1361111261080531,0.0361932370214755,0.3514501578152768,0.4985814364737432,0.0636528344292264,0.6422600524645519,0.6581629787952002,0.3574733667976151,0.1780566266050078,0.8472910084040263,0.01861371533525,0.5340647960860341,0.0507462150464251,0.0214165510182173,0.8550520902027116,0.0063445084526332,0.0662778884976911,0.0460438855617752,,0.0069812980203296,0.1745149156102054,0.487988291755051,0.0,CCOP(=O)(OCC)C(SCC)(Sc1ccccc1)P(=O)(OCC)OCC,0,4.279232394,CCOP(=O)(OCC)C(SCC)(Sc1ccccc1)P(=O)(OCC)OCC
13298,0.5957092433184259,0.9349794633756924,0.0352105148557968,0.2704745604008539,0.4959771441011057,0.0353011962482369,0.0086751340258197,0.054430683529335,0.3490929229582498,0.4024908425937267,0.0586969588307505,1.0,0.6255588707096468,0.359232534526052,0.1648786468313811,0.960030075654362,0.0055595223406923,0.4119543278124998,0.0319462653328783,0.0822506733428002,0.8566261857946305,0.0145902112202397,0.0533230468105068,0.0872661779735784,0.0215683802248714,0.0135621501080971,0.0348413856845241,0.4879392866762724,0.2702549225545837,C/C(CC(=O)OC(C)(C)C)=N\Nc1ccc(N2CCOCC2)nn1,2,2.539,CC(CC(=O)OC(C)(C)C)=NNc1ccc(N2CCOCC2)nn1
4264,0.5737016864180113,0.9352028649832352,0.0188285595518517,0.2654236452223412,0.4379007385310819,0.0353011962482369,0.0109803442209441,0.019008545302206,0.3490166513426477,0.4641819451936574,0.0477382879369879,1.0,0.580240610663992,0.3572197526411532,0.1817587005037748,0.9498356842626272,0.006048062309157,0.3869331401529021,0.017083026526104,0.0308318529378149,0.8566426738893704,0.0297033894535226,0.0253549398544052,0.1022017070515697,0.0456588129002588,0.0107895620833639,0.0348415686690434,0.4879387170619387,0.0680725608210829,CNC(=O)Oc1cccc2c1OC(C)(C)CC2,0,4.894469293999999,CNC(=O)Oc1cccc2c1OC(C)(C)CC2
12911,0.5818484218156457,0.7466379651354648,0.0493319345196856,0.2288658369457964,0.4965430537050833,0.0481924882271977,0.2092162469674431,0.0158625741933132,0.3468509028414466,0.5048751516147941,9.134120781371808e-05,1.0,0.7989529470870678,0.3574151742736137,0.3496329905855299,0.9508476720036624,0.0210640505901677,0.4908902628005113,0.0447585352274563,0.0536621788918698,0.995358542439722,0.0292422258722543,0.0672726798231474,0.1642623494785089,0.0798881359400278,0.0097704595929938,0.5909052779468676,0.4852275401720346,0.1584607337659724,O=C1C(Br)=CC(=CNOc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C=C1Br,2,2.622328965,O=C1C(Br)=CC(=CNOc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C=C1Br
6745,0.5736087568703339,0.7148061676165356,0.0195292860112037,0.3545832600524244,0.3988977150794286,0.0244962839219488,0.0107146319447596,0.0111961671869409,0.3491144343458487,0.3604007964452945,0.0205244918101572,1.0,0.5805189942685842,0.3574361207615173,0.1970592242770588,0.950970663293938,0.0,0.5571435969490968,0.0177187909699897,0.0514620454093446,0.8556436329503027,0.0125062767852494,0.0183346920713724,0.1079727623779402,0.0252452654658065,0.0060459814369954,0.0348063937820993,0.4880122775700161,0.0896693791431304,CC(C)=CC(=O)Nc1ccc(O)cc1,2,1.991521414,CC(C)=CC(=O)Nc1ccc(O)cc1
11449,0.4407081914780131,0.5125197009407851,0.00730814149132,0.3221485440639114,0.211111965644261,0.023439002723562,0.0035842589354343,0.0202870554552365,0.6564850535929166,0.3330121293473667,9.134120781371808e-05,1.0,0.5593394369276623,0.3640407431586742,0.1303713858964276,0.9830182056294224,0.0,0.5169347627219851,0.0066306280418814,0.0,0.8537503867157014,0.0,0.0128751994241508,,,0.0,0.034783932439137,0.48820271655033,0.0,C1COCO1,2,1.2502886999999998,C1COCO1
440,0.574187803687036,0.9363809255765944,0.0543399513054494,0.1159542651969383,0.5501700160649013,0.0826072781840428,0.1356455177669778,0.0646989952508178,0.3488750407690483,0.5444257892186424,0.0919191644227121,1.0,0.6740120165450098,0.3572443408716395,0.2014542484539399,0.8493472386007707,0.0580419138895467,0.4430957147788165,0.0583897559311075,0.0510567384769744,0.8577727232598606,0.1329950562715838,0.0698509438992889,0.1242547581624421,0.1712691622303373,0.1427529034332523,0.174501704771909,0.4878192690375862,0.1181642653011731,CCOC(=O)OC(C)OC(=O)C1N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1(C)C,3,1.667945808,CCOC(=O)OC(C)OC(=O)C1N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1(C)C
5548,0.5769655815887733,0.934971185915258,0.0094182386824758,0.0218018365466901,0.3139881084007939,0.0,0.6409971739349352,0.0068288521817755,0.3252495497783447,0.3380612842807899,0.0376195722545541,1.0,0.7126795790340746,0.3618087676059574,0.2578955230132904,0.4903472189307499,0.0066437909032682,0.5004020791621644,0.0085451051525655,0.0280895348853616,0.7230244968947471,0.0,0.0237439866295554,,,0.0,0.2040345820377311,0.5348788367657795,0.1182728595559605,C[Si](Cl)(Cl)CCCC#N,2,2.447458593,C[Si](Cl)(Cl)CCCC#N
3507,0.5736611073869893,0.7033593607432181,0.0187177101684514,0.2839661128364767,0.4479551229829396,0.011719501361781,0.0073403453145649,0.033268160727273,0.3524240717313608,0.2429476511309765,0.0963203294788042,1.0,0.4666095271376041,0.360736669720725,0.0897493956951849,0.9671162358160597,0.0,0.4931155782318879,0.0169824536197266,0.0578070073658518,0.8532394402577697,0.0,0.0188963230038648,0.0278786291339059,,0.0,0.0347525681927376,0.4882402808721751,0.1214233633529018,CC(C)CCCCCCCOCCCNCCCN,1,3.1922918,CC(C)CCCCCCCOCCCNCCCN
8631,0.4422944321511011,0.9361175567035048,0.0104119242265286,0.2533780298956546,0.3998454942096011,0.0235816948864559,0.0660246134697292,0.0117205601356529,0.3472795789529666,0.462421159706975,0.0776459182479123,1.0,0.539659036110253,0.3595992979932372,0.1452183013562885,0.96154815267674,0.0053882380972159,0.4262424141918391,0.0094466694204486,0.0507512939755475,0.8565461501438543,0.0088432731222457,0.0178466925055254,0.0812565659805728,0.0140064392381388,0.0181379443109865,0.2040017842394906,0.4879543514447511,0.0,CC(C)(C)C1CCC(OC(=O)Cl)CC1,3,1.557710573,CC(C)(C)C1CCC(OC(=O)Cl)CC1
13015,0.441524056181471,0.727414615954285,0.0140659949721886,0.281656713546365,0.325494824792239,0.0353011962482369,0.0065268480518506,0.0251164715895361,0.3491792216439675,0.3918694829989141,0.0373287134157651,1.0,0.5781563482041545,0.3613707583085833,0.1850709906948731,0.9698812644039256,0.006243389911178,0.5217309385303934,0.0127619834413893,0.0280895348853616,0.8556942086456184,0.0382919508350925,0.0193680773462782,0.0668818913623164,0.0239506741958061,0.017725920667512,0.0348130056143415,0.4879942974955458,0.0,O=C1CC[C@H]2CO[C@@H]1O2,2,1.806610662,O=C1CCC2COC1O2
11673,0.4395925551047992,0.9365403714284696,0.016017735901344,0.1188729538980063,0.5043251149894159,0.0252681807945478,0.1356458248886365,0.0103867997195363,0.3524263303995652,0.3468211605224779,0.1122519423730318,1.0,0.500640070247919,0.3569284468651014,0.1741285960646226,0.8492511539879083,0.0,0.5961945381523905,0.023620265440635,0.0915105996953168,0.7124212272302742,0.0313270503656805,0.0186075882836424,0.1538557030548226,0.1256954949941451,0.0090689721554932,0.1745017015903989,0.4882607460800734,0.0,Cc1cc(Sc2cc(C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O,3,1.752456835,Cc1cc(Sc2cc(C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
8323,0.4403888286491382,0.9378632187012862,0.00730814149132,0.015704487645023,0.4002281504185726,0.0223844605761725,0.1437066297511616,0.0303582028151637,0.3516406752304893,0.3742722873645641,0.0377457108392592,0.9070628926378204,0.6704847027213289,0.3620718907236893,0.1844310224313755,0.8234989792355455,0.0056513233957859,0.530191023958877,0.0398556060415581,0.0481345406657507,0.8535563902914598,0.0044862449501523,0.0395107221880374,0.032271867664813,,0.0666430628174009,0.1749165796650396,0.4882730929576223,0.0,CCOP(=S)(OCC)SC1CCSC1,0,4.134172325,CCOP(=S)(OCC)SC1CCSC1
12331,0.442920581705001,0.960130865332672,0.0282824283932777,0.0300600909084995,0.3377224023581975,0.0453228064925242,0.1359828928631196,0.0308909514947787,0.3455377113374964,0.431945289246417,0.0275291355380874,1.0,0.6548548166397729,0.3612405630639502,0.1667417255337726,0.8447748357939869,0.0204011882638329,0.5145764884097579,0.0286704620965858,0.0273674705566632,0.8557367983030059,0.0,0.0290852772477337,,,0.0,0.1745503842316117,0.4878748373881444,0.0,CC(C)(C(=O)O)S(C)(=O)=O,3,1.464750938,CC(C)(C(=O)O)S(C)(=O)=O
9338,0.5742100051659238,0.9390850536301698,0.0230408361210633,0.2591684537527106,0.4278700347865697,0.0237243870493498,0.0110721696380038,0.0187468148153036,0.3489078955945562,0.3942754492692876,0.0277726847409654,1.0,0.6089987490459782,0.3571617500465305,0.2026573934439238,0.94962322935447,0.0053748415262029,0.5517609719301314,0.0209047969684452,0.0,0.8558296813906604,0.0215006174984084,0.0250350658773102,0.1021512220658818,0.0217606316467063,0.0117908468024856,0.0348149216833482,0.4879709926482033,0.1559211079164444,CCC1(c2ccccc2)C(=O)NCNC1=O,2,2.1628749330000003,CCC1(c2ccccc2)C(=O)NCNC1=O
3572,0.5758638436141521,0.7124448142238201,0.0051307428888141,0.3241760943060745,0.3474764592939398,0.0,0.0006071198689864,0.0603232381651856,0.6951223503216452,0.2701111958556567,9.134120781371808e-05,1.0,0.5593394369276623,0.3666171591851576,0.1380223177885691,0.9977787148373596,0.0,0.540831279430191,0.0046550888094682,0.0,0.7137477413063477,0.050756067621066,0.0298119898569261,,,0.0275314637260851,0.0176611098400539,0.535411917174577,0.5611553525187962,C1N2CN3CN1CN(C2)C3,3,1.146673608,C1N2CN3CN1CN(C2)C3
10491,0.5884697689158627,0.7303639171541231,0.0436311090876699,0.3168156736180235,0.4637906409577766,0.0466909885330586,0.0089347928773817,0.0554520340361375,0.3472970732283582,0.5108636280302017,9.134120781371808e-05,1.0,0.7106824901749315,0.3591259003229827,0.2072990153280139,0.9592989050678196,0.0048868076169572,0.4417306044069767,0.0395862143280472,0.0572634389105794,0.9952016833927924,0.0277177700807037,0.0579058863551903,0.0797808868215285,0.011975337097903,0.0179121080976718,0.0349631347158694,0.4852835942960121,0.2569916192819882,O=C(CN1CCOCC1)N/N=C/c1ccc([N+](=O)[O-])o1,1,2.827,O=C(CN1CCOCC1)NN=Cc1ccc([N+](=O)[O-])o1
7352,0.5880573096729746,0.7395852968289944,0.0293592509748807,0.2831216252686792,0.5160914903784486,0.0362157852837298,0.011185861715524,0.0482399418014494,0.3491070550717051,0.3857461781877105,0.0486632600608939,1.0,0.581879454895872,0.3572169610681602,0.1846760655607588,0.949862177326913,0.0060587090966886,0.3832548515026341,0.026637452631957,0.0794020542574952,0.85567136843354,0.0176865462444915,0.0390470610690681,0.1871070931598879,0.0449401304534227,0.0130272794573251,0.0348086316569295,0.4880048757630673,0.1433506313826117,Cc1ccccc1OCC(O)CN(N/C=N/C(=O)c1ccccc1)C(C)C,2,2.10026124,Cc1ccccc1OCC(O)CN(NC=NC(=O)c1ccccc1)C(C)C
9931,0.4426014931062518,0.7500832216420873,0.0208238484530572,0.2908823805614897,0.4451756617308646,0.0471633897729119,0.0660643213901653,0.0373767495696826,0.3488873065181084,0.4366108452725565,9.134120781371808e-05,1.0,0.6646378942208916,0.3570628345867642,0.2531416646823819,0.949091487967298,0.0118500928581839,0.4153829114555156,0.0188933388408972,0.0,0.8568400077097169,0.0084593446035109,0.036180870195606,0.1389262223236447,0.0575264994862477,0.0060459814369954,0.2040105751404543,0.4878635238565102,0.0,O=C(OCCCl)c1ccccc1C(=O)OCCCl,2,2.6007641,O=C(OCCCl)c1ccccc1C(=O)OCCCl
4369,0.574425798836588,0.9374224597322478,0.0425344919733169,0.0302922509968098,0.3516607483046683,0.0348761085339796,0.1357579785137002,0.0123925489593366,0.3488379432423387,0.4700856978353691,0.0295314241124171,0.8397910637396766,0.7372221126410157,0.3622417869197426,0.1386656722238136,0.87000453480248,0.0135858278224424,0.4300911954625935,0.0421149045455361,0.0,0.8565693432658354,0.0,0.04215270093387,,0.0072535438822354,0.0,0.1650822924514602,0.4879352396367382,0.2994385124998219,CC(C)OC(=O)NP(N)(N)=O,2,2.216602497,CC(C)OC(=O)NP(N)(N)=O
11299,0.44260150068875,0.7087223625279523,0.0208238484530572,0.3009039266955159,0.4908378257644864,0.0471633897729119,0.0086217721299636,0.0254887345313112,0.3488618910454466,0.4335593905630841,0.1342182483131277,1.0,0.4796836786201938,0.3593532968106994,0.1236183824113025,0.9601410770338192,0.0118500928581839,0.4131507815513721,0.0188933388408972,0.053162224019951,0.8568351773077185,0.0,0.0248864107358625,0.0832847779961059,0.0048356959214902,0.0,0.0348578108556268,0.487863522712546,0.0,CCCCCCCCOC(=O)C=CC(=O)OCCCCCCCC,3,1.532078791,CCCCCCCCOC(=O)C=CC(=O)OCCCCCCCC
3497,0.4422733584026248,0.941301411915054,0.0104119242265286,0.2398768097345842,0.4617142645157737,0.0235816948864559,0.0098267116656838,0.0117588753081838,0.3472819823347253,0.391980025839192,0.1068114529662458,1.0,0.455786762203426,0.3595449692623927,0.1333473612394092,0.96125165861033,0.0,0.4124580804646482,0.0094466694204486,0.0561790697707233,0.8566090105764017,0.1153863989039921,0.0121666756453038,0.1037055052248152,0.0271744562574519,0.1215714080570602,0.0348393465067927,0.4879542718762004,0.0,CC(=O)OC1(C)CCC23CC1C(C)(C)C2CCC3C,3,1.422232806,CC(=O)OC1(C)CCC23CC1C(C)(C)C2CCC3C
5437,0.4423064866946189,0.7078200705809223,0.0104119242265286,0.3006326833202558,0.4659359006317731,0.0235816948864559,0.0101979514318828,0.013284044807376,0.3490239979239402,0.3897772876619458,0.1050527135947942,1.0,0.447540768719983,0.3580089169017983,0.1289800478324874,0.9537755660983304,0.0,0.405465275389783,0.0094466694204486,0.0280895348853616,0.8565153058807211,0.0,0.0118543386272937,0.0303714376059328,,0.0,0.0348406475171254,0.4879503746038218,0.0,CCCCC=CC=CC=CCCCCCCCC(=O)OC,3,1.5910096669999998,CCCCC=CC=CC=CCCCCCCCC(=O)OC
2912,0.5741218201843152,0.7425257658926826,0.0379817494408044,0.283111288478466,0.5173753558648019,0.0599401723330797,0.010966542626815,0.0598355894780797,0.3472199270326023,0.4228138241910334,0.0851681925863959,1.0,0.590338467979733,0.3572466419242224,0.1729133986102793,0.9500473432921928,0.0298412253449769,0.4114434360943932,0.0344605879923133,0.0286317194552897,0.8566571397369279,0.0311965141988987,0.0434993917613804,0.2142148630795104,0.0889407804949313,0.0268504205121292,0.0348633130787651,0.4878636102391992,0.0976551370747376,CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1CCCC1C(=O)O,2,2.136378069,CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1CCCC1C(=O)O
3605,0.4410155418067412,0.9372584928314166,0.0109622122369801,0.0599291146378996,0.5683032121531725,0.0335766908642588,0.1355711481024886,0.0067413735579888,0.3524256642962606,0.4625570840533165,0.1853011248189864,1.0,0.476969436330534,0.3567104088350586,0.1444664555570459,0.8720924083260554,0.0085386108424209,0.4478006379033222,0.0148273199116395,0.048677497658882,0.8542446458801776,0.0264430454816756,0.0277252738491438,0.1414539474908753,0.1128602482317699,0.0090689721554932,0.165056575162703,0.4882692413390954,0.0,CCOP(Oc1c(C)cc(C(C)(C)C)cc1C(C)(C)C)Oc1c(C)cc(C(C)(C)C)cc1C(C)(C)C,2,2.272089734,CCOP(Oc1c(C)cc(C(C)(C)C)cc1C(C)(C)C)Oc1c(C)cc(C(C)(C)C)cc1C(C)(C)C
1901,0.9956563178191262,0.9352068203179444,0.0140659949721886,0.2566510311140099,0.4726208463317056,0.0461635487443613,0.010714697037514,0.018946063281924,0.3491025218675707,0.4561989490261134,0.0681714385393314,1.0,0.5484900430845653,0.3574540754512468,0.1702892500487051,0.9510165679012796,0.0,0.3932646223270786,0.0127619834413893,0.0,0.9951926390814592,0.0317100888259794,0.025161939655198,0.1545041261579287,0.0333590028960697,0.018871444856078,0.0608287803198007,0.4132595680644929,0.0,CC1CC(OC(=O)COc2ccc(F)cc2)CC(C)(C)C1,2,1.991766392,CC1CC(OC(=O)COc2ccc(F)cc2)CC(C)(C)C1
5599,0.5740453926603244,0.937756134064218,0.0129456244185355,0.2624710898144246,0.5445272085754402,0.0243535917590549,0.0660277021748272,0.0367047201832398,0.3524658694710768,0.3454273461612703,0.0484803835295788,1.0,0.533102501034295,0.3568415510913081,0.1964242123020599,0.9480360768357032,0.0055595223406923,0.3813972209075806,0.0117454787090749,0.0786940550144729,0.8536001812045073,0.0323385608965061,0.0256282095105714,0.315797604493332,0.046818886270506,0.0181379443109865,0.2040017903323417,0.4882141670838403,0.0425504043888179,CCN(CC)CCOc1ccc(C(O)(Cc2ccc(Cl)cc2)c2ccc(C)cc2)cc1,2,2.097416973,CCN(CC)CCOc1ccc(C(O)(Cc2ccc(Cl)cc2)c2ccc(C)cc2)cc1
59,0.5751136811114825,0.7125444869416707,0.0097864169916269,0.286117874862876,0.3724213663522452,0.0,0.1359038757546427,0.0104974602076481,0.3411460476208713,0.3379682518521948,9.134120781371808e-05,1.0,0.6819447711684015,0.35742526560656,0.3842238223271688,0.8451979562900215,0.0,0.5492624499666218,0.0319318977748244,0.0,0.7175504543724806,0.0103605389184842,0.0244604302058072,0.083763600884902,0.0048356959214902,0.0060459814369954,0.1745210473426691,0.5353233407322733,0.2044613238575627,S=C=Nc1ccc(N=C=S)cc1,0,3.961687714,S=C=Nc1ccc(N=C=S)cc1
11177,0.5742149349642209,0.7078248193289653,0.0162829826401947,0.3113106210984669,0.273497521298272,0.0118621935246749,0.0050342785060688,0.0193913315396565,0.3491642206433703,0.3865835145998602,0.0095658209163945,1.0,0.6391669325069643,0.3626713856718662,0.1395422652591476,0.9767384922178284,0.0,0.5795210654141065,0.0147734415689373,0.0572634389105794,0.8556457946247942,0.0089724899003046,0.0188710409910253,0.0169152438915214,,0.0096190975643118,0.034805196729954,0.488020553263633,0.3515058168980242,O=C1NCCCN1,3,1.194345205,O=C1NCCCN1
5844,0.442271878990375,0.9403349890213808,0.0104119242265286,0.240304278771843,0.4613252502039577,0.0235816948864559,0.0104198805715614,0.0127756549743119,0.3472959730147498,0.3922608961453532,0.0788555612468242,1.0,0.462727353718436,0.3582974620295348,0.145591872370823,0.9551758157561024,0.0,0.4148013800286273,0.0094466694204486,0.0302896683678868,0.8565182927684938,0.1123985749639488,0.0121678525945319,0.1521485834651986,0.0473697328639692,0.1195332030763199,0.0348393207739352,0.487954247839101,0.0,CC(=O)OCC1=CCC23CC1C(C)(C)C2CCC3C,3,1.543890982,CC(=O)OCC1=CCC23CC1C(C)(C)C2CCC3C
5147,0.4430990465576387,0.7092433207551867,0.0140659949721886,0.2885253718933843,0.2761059578687784,0.0353011962482369,0.0052965070330094,0.0191341488978195,0.3491501238227025,0.5416498879893923,0.0193148488112453,1.0,0.5947473808084303,0.3624547936460246,0.1764063081929579,0.9753353948203763,0.0061097272435814,0.4426965077920299,0.0127619834413893,0.0,0.8574026507073226,0.0103605389184842,0.0187276199538917,0.0182557251738753,0.0072535438822354,0.0104277754759867,0.0348720935843618,0.4878965729492837,0.0,CC1COC(=O)O1,3,0.47,CC1COC(=O)O1
6185,0.4422698698369534,0.7298664253756666,0.0104119242265286,0.2859513343157172,0.385658301451532,0.0235816948864559,0.0109099480487735,0.0127756549743119,0.3491307996912025,0.4181537340198041,0.0205244918101572,1.0,0.5055086404785324,0.3572673879608393,0.1794735031880835,0.9501185676786866,0.0,0.41487352719807,0.0094466694204486,0.0,0.8565237497419648,0.0051802694592421,0.0124043958747906,0.0855042999077269,0.0190096627068851,0.0069812980203296,0.0348392759048181,0.487954351081046,0.0,CC(C)COC(=O)c1ccccc1,3,1.5027952169999998,CC(C)COC(=O)c1ccccc1
838,0.4434447630335447,0.9410120347514568,0.0375423108137532,0.0322119369789339,0.3733093791564678,0.0573586894388092,0.1359165664614821,0.0234985315022727,0.3457631629252368,0.4619347555583463,0.0073150520623366,1.0,0.7020666783199382,0.3574424055322582,0.2645915460662663,0.8461935127405075,0.0206091759296739,0.5684316911728143,0.0370718916686122,0.0265388823119662,0.855025306795083,0.0149541498338411,0.0355438946768882,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.1745516887195717,0.4879311390949867,0.0,O=S(=O)(O)c1cc(O)ccc1O,3,1.404094445,O=S(=O)(O)c1cc(O)ccc1O
11032,0.6024078094413226,0.940070654075406,0.0416635325323145,0.030339723331762,0.5191328945944076,0.0330073162949964,0.1359638499790377,0.0384118419339329,0.3465241630123888,0.4403493107792041,9.134120781371808e-05,1.0,0.8017642569668895,0.3574215914245541,0.2845371099913078,0.8451483271033574,0.0146511233549454,0.4760285456426404,0.0408110486521434,0.135222136933881,0.9952018291683408,0.0418032666046092,0.0697355446703469,0.1784249092234468,0.0663310963986106,0.0403841512524415,0.2040105888730815,0.4852859406702495,0.1933668706149139,O=[N+]([O-])c1cc(Cl)c(N=Nc2ccc(N3CCS(=O)(=O)CC3)cc2)c(Cl)c1,2,2.127595735,O=[N+]([O-])c1cc(Cl)c(N=Nc2ccc(N3CCS(=O)(=O)CC3)cc2)c(Cl)c1
25,0.5815839178398512,0.7624521213052231,0.0427957798056176,0.2666756558774409,0.5259791132408255,0.0593441834973329,0.011203265971392,0.0367478827761282,0.3471860972403828,0.4337932601185268,0.0496900265284907,1.0,0.6177627403598136,0.357107516528501,0.1994121862540983,0.9494115518495772,0.0284849570395395,0.4061735903968212,0.0388283256407032,0.1266774300738429,0.9952020841575464,0.0233419171272157,0.0492489516343182,0.168141894281412,0.2486310773873676,0.0101017490821426,0.0349653766015628,0.4852840131557416,0.0900519514174682,COC(=O)C1C(C)=NC(C)=C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-],2,2.489966306,COC(=O)C1C(C)=NC(C)=C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-]
2185,0.5767026525332686,0.7636638928454683,0.0284011955897781,0.309935423482795,0.5246344322548501,0.011719501361781,0.0107087691321847,0.0611326123164393,0.34887466222869,0.4517999133895339,0.0095658209163945,1.0,0.6070176162018681,0.3574381529689901,0.1716649713218677,0.950988948869869,0.0,0.3778239509188351,0.0257682153696952,0.2313611854640446,0.8559382235250546,0.037590758212596,0.0535817699931518,0.15146803578831,0.0282964662289002,0.0200703321327357,0.0348187295546387,0.4879707572526627,0.2393494677771779,COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1,2,2.8722504310000003,COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1
2531,0.5763781782882045,0.7557249656108481,0.0284130723094281,0.3274473790082729,0.4155351293277726,0.0,0.0111147207590135,0.0101390340728975,0.3490390876867862,0.4258644574438657,0.0103079165089854,1.0,0.6197311679093069,0.357121024403827,0.2299864534425807,0.9494659317320976,0.0,0.53741063021239,0.0257789910382356,0.024338748829441,0.8556874354158547,0.0226520656457604,0.0249884902703078,0.0987670656754141,0.0790736641433735,0.01002312375419,0.0348054027749767,0.4880198730981405,0.240343120152813,Cc1c(-c2ccccc2)[nH]c(N)nc1=O,2,2.449,Cc1c(-c2ccccc2)[nH]c(N)nc1=O
5062,0.4422899560467541,0.9361504918845424,0.0184207921772006,0.2657464061905523,0.4442276500881124,0.0362157852837298,0.0111118725297209,0.0174293772923597,0.3472772958153451,0.4485218161811426,0.0769038226553214,1.0,0.5008531851771104,0.3571292269585252,0.1568399476148902,0.9494414322018476,0.0119837555257806,0.395291573854261,0.0167130619062157,0.0,0.8556805739082728,0.0088432731222457,0.018110888028217,0.1172418960923185,0.0349164124699611,0.0060459814369954,0.0348409014370867,0.4879369904973442,0.0,CCCC(Oc1cccc(C(C)(C)C)c1)C(=O)O,2,2.143254273,CCCC(Oc1cccc(C(C)(C)C)c1)C(=O)O
3710,0.5889812112595798,0.9411966946097756,0.0285793463845285,0.0315802276629151,0.3728707085303748,0.0208265225705754,0.1359126347580032,0.0085720004606992,0.346808984838837,0.4205005940099861,0.0175316273635084,1.0,0.7304200660927515,0.3572277515998104,0.207101267055827,0.846399971649329,0.0099489743934044,0.5494209137485906,0.0289398538100967,0.0,0.8550202320568668,0.0109890109890109,0.0303602115844512,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.1745499543207195,0.4879908154526424,0.1843052467477835,Cc1ccc(S(=O)(=O)NN)cc1,1,2.8182772000000003,Cc1ccc(S(=O)(=O)NN)cc1
1021,0.5771387080069832,0.5110963913706209,0.0188364773649517,0.1169181824258088,0.2654883583347613,0.0,0.1357732815917024,0.0052028101922406,0.3250790912604955,0.3272283545500464,9.134120781371808e-05,1.0,0.7695990299023101,0.3658497846715582,0.3987562945912816,0.8478105150162477,0.0,0.5294507237748279,0.0352651712433325,0.0,0.7232326032670151,0.0,0.0239834600627232,,,0.0,0.1745148251499804,0.5348320823964642,0.3038906885026021,N#CSCSC#N,1,3.374238288,N#CSCSC#N
11445,0.574044267323705,0.7281650495450732,0.0116946099487321,0.3194478458276223,0.3809204695698368,0.0235816948864559,0.0091153963966075,0.0375768894484511,0.3470465684454433,0.4120222937369984,0.0307410671113289,1.0,0.5366673523882028,0.3588628931313044,0.1218455519783317,0.957842684555702,0.0,0.4158098561132829,0.0106104416228156,0.05301269798274,0.8565236663968103,0.0,0.0192671268172245,0.0258539677403167,0.0145070877644708,0.0,0.0348392806222838,0.4879542721542232,0.1011245497969537,C=C(C)C(=O)OCCN(CC)CC,2,1.596069981,C=C(C)C(=O)OCCN(CC)CC
1241,0.5961634046980049,0.93497868442,0.0375858587858033,0.2696278206547791,0.4352489698912803,0.0118621935246749,0.0068521625804075,0.0263725032484947,0.3488911609050754,0.4798568006150814,0.0680797668843766,1.0,0.634076100388848,0.3610535951233747,0.1452694162235097,0.9688090313786598,0.0171318121059742,0.5488415273681184,0.0341013990409654,0.0501208538930757,0.8558892255179089,0.0399435624852153,0.0450160797117919,,0.0380193254137702,0.0100402093363393,0.0348153892517632,0.4879703997321843,0.368754742808115,CC(C)c1nn(C(=O)NC(C)(C)C)c(=O)n1N,2,2.3059078790000003,CC(C)c1nn(C(=O)NC(C)(C)C)c(=O)n1N
9141,0.5911627536240955,0.726830623078777,0.0299926760228824,0.3185723392962714,0.3158278727849102,0.0118621935246749,0.0052674513162485,0.0178387699352134,0.3418238267993584,0.4123318894647875,0.0197823962175663,1.0,0.6878860799148889,0.3624759596308679,0.1430122430351616,0.975693112293948,0.0059863973747327,0.581878416252079,0.0272121549541135,0.0286317194552897,0.8586161335265532,0.0,0.0300311082166343,0.0105399478433887,,0.0,0.0349011630763515,0.4858764022626625,0.3916629934615455,CCCN(N=O)C(N)=O,1,2.436477383,CCCN(N=O)C(N)=O
12159,0.5765167623620957,0.7621284352008223,0.025127179872919,0.2809530873819176,0.4679009434568301,0.0118621935246749,0.0097943915011529,0.0216284872176407,0.348901905922041,0.4466555636622474,0.057121095990614,1.0,0.6098498837153592,0.3582468436041272,0.2078856590934928,0.955218784488474,0.0,0.4740513679929312,0.0227977227420484,0.0806509566098299,0.8558589852768493,0.0334559270315268,0.032847464468473,0.1746421620245526,0.0749905512110429,0.0235327017382826,0.0348151357352268,0.4879704980336135,0.1972909653138728,Cc1ccc2ncc(C(=O)NC3CCCC3)c(=O)n2c1,1,3.0355418,Cc1ccc2ncc(C(=O)NC3CCCC3)c(=O)n2c1
5311,0.574842250686108,0.7459427252599166,0.0192284091134028,0.3132644941702734,0.5384165950241085,0.011719501361781,0.0119160477755696,0.0498128300456591,0.3490458158471341,0.407800734112169,0.0197823962175663,1.0,0.550464490449998,0.3564595321936148,0.1978319539753627,0.946304609761506,0.0,0.3821107180028428,0.0174458073669653,0.1938317051377245,0.8556764068757737,0.0459499049643091,0.0341134685216207,0.2646778084329578,0.0411758564870736,0.0266992076165813,0.0348071848279992,0.488009026612087,0.1359357437866273,CCOc1ccccc1N1CCN(CC/C=C/c2ccc3[nH]c(=O)ccc3c2)CC1,1,2.907,CCOc1ccccc1N1CCN(CCC=Cc2ccc3[nH]c(=O)ccc3c2)CC1
3333,0.574712587363116,0.7107266751989473,0.0118608840238326,0.3594966687713638,0.2985561108916494,0.0118621935246749,0.0097459861103568,0.0114553903785968,0.3418446365071382,0.3560839685809309,9.134120781371808e-05,1.0,0.6290768411273027,0.3582666341771389,0.255705321545666,0.9551539845827188,0.0,0.5350397394812119,0.0107613009823817,0.0785581194665064,0.8546117911062646,0.0063445084526332,0.0123333414049019,0.0489150044517883,,0.0054076901935295,0.0348049491624497,0.4880212352126745,0.1552373416923531,O=Cc1ccncc1,2,1.6578472169999998,O=Cc1ccncc1
7494,0.4422547504420313,0.7069656713828959,0.0147667214315406,0.3163273398062243,0.4898935160001327,0.0244962839219488,0.0100792514540339,0.0112589689847476,0.3473318344210207,0.3944083533029321,0.0861037541776324,1.0,0.4530366483505027,0.3584445317492111,0.1525320036737611,0.9559060115429852,0.0059250464290919,0.5803933090804074,0.013397747885275,0.0280895348853616,0.8556545447186406,0.0,0.0112374341580331,0.0310890789772308,,0.0,0.034838607284657,0.487952846652288,0.0,CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)O,3,1.516530086,CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)O
8182,0.5764188757785866,0.7664814314072087,0.0288168807775292,0.2837008185453673,0.4277629212226271,0.0239335793340906,0.0084746229496641,0.0106413306684943,0.3472807367534818,0.4856130726288318,0.0476466162820331,1.0,0.6306335040840774,0.359356823433946,0.1839229495940534,0.9605280819393464,0.0058540170600438,0.0127206494390428,0.0261453637686104,0.0280895348853616,0.995193884004064,0.0282886979555156,0.0317891532433408,0.094856539227926,0.0668855020008918,0.0134469590584442,0.0348066929586463,0.488011275296809,0.2374422262259722,CC1CCCc2n1c(=O)c(C(=N)[O-])c[n+]2C,2,2.5667516580000003,CC1CCCc2n1c(=O)c(C(=N)[O-])c[n+]2C
6062,0.577590154086242,0.7200509497908445,0.0248342207882182,0.2992863876041814,0.3871710464452206,0.0,0.0660245101662829,0.0284092560864287,0.3524256199953602,0.3777333783173217,0.0205244918101572,1.0,0.6517947038717379,0.3637033611162533,0.183798317326772,0.9817895536331812,0.0,0.5626680440515917,0.022531922918051,0.0572634389105794,0.7226981809197636,0.0144410045370474,0.039066774683314,0.0243960032341917,0.0217606316467063,0.0024334605870882,0.2040017836067048,0.5350172135963744,0.4806313599477168,CCNc1nc(Cl)nc(NCC)n1,3,1.585042059,CCNc1nc(Cl)nc(NCC)n1
6347,0.4413918873783606,0.7121075807920616,0.0067578534808685,0.3530305415403544,0.3204701572930655,0.0118621935246749,0.0111430395963807,0.0064171610508044,0.3418391972887819,0.3500113027410742,0.0103079165089854,1.0,0.4925330247672419,0.3570595343346557,0.2177811497644537,0.9491127792368542,0.0,0.5401504706524182,0.0061313553995079,0.024338748829441,0.8546117276245191,0.0125062767852494,0.0057393292849552,0.0851659693582735,0.0048356959214902,0.0060459814369954,0.0348049489046307,0.4880212699099281,0.0,Cc1ccc(C=O)cc1,2,1.875607407,Cc1ccc(C=O)cc1
5180,0.57324464704957,0.5111352619379916,0.0103010748431283,0.2995916880028886,0.3490461679268912,0.0,0.0069940049086426,0.006678571760182,0.3524254231748892,0.1959117126080082,0.0861037541776324,1.0,0.4093104798609871,0.361058272703704,0.0808611969670794,0.968694497233032,0.0,0.7306730449688698,0.0093460965140712,0.0,0.4279849875972637,0.0,0.0056707437827075,,,0.0,0.0174246719633862,0.5357766391187965,0.0970374745103601,CCCCCCCCCCN,1,2.854,CCCCCCCCCCN
3542,0.57360901944042,0.7136109759077454,0.0219323422870603,0.3269785279614164,0.4230774794104553,0.0354438884111308,0.0106958108119533,0.0185590489769328,0.3472768720894942,0.3641544927583439,0.029998971518738,1.0,0.5933521528380961,0.3574388016617737,0.1901770173772107,0.950991041755826,0.0,0.3794077314201132,0.0198990679046712,0.024880933399369,0.8558429885732001,0.0103605389184842,0.0246542131219775,0.1145397545400453,0.0252452654658065,0.0060459814369954,0.0348177422056075,0.4879712936332616,0.0786992254863885,CCOc1ccc(NC(=O)CC(C)=O)cc1,1,3.099382389,CCOc1ccc(NC(=O)CC(C)=O)cc1
5919,0.4551591158627384,0.7069455370200161,0.0184207921772006,0.3820194145675133,0.204328640270571,0.0369615204346443,0.0040350833217407,0.011411317446845,0.3472448454013672,0.4204573931739089,0.0103079165089854,1.0,0.5964067070658907,0.3635627589021992,0.1600396856893405,0.9801855878721512,0.0059250464290919,0.5506564199363926,0.0167130619062157,0.0302896683678868,0.8569275848107551,0.0,0.0169934812643353,,,0.0,0.0356793920287889,0.4824953729381959,0.0,CC(=O)OO,1,2.613933201,CC(=O)OO
10834,0.4394276973878672,0.7395709601826668,0.008008867950672,0.3366402052863951,0.3209050782801613,0.0126340903972739,0.0111914085547513,0.0052246875684245,0.3543451502614697,0.3297148990900423,0.0205244918101572,1.0,0.4817984274499101,0.3570127056750405,0.1798932246084694,0.9488608325364916,0.0,0.602100554178742,0.0072663924857671,0.0,0.7122061533063193,0.0179449798006093,0.0057974339337918,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.0347353853586352,0.4883122425444808,0.0,Cc1ccc(C)c(O)c1,2,2.379383733,Cc1ccc(C)c(O)c1
8061,0.5755043075140007,0.9380203149329894,0.0133098438211365,0.260131535530501,0.4752536333650585,0.011719501361781,0.0660274364373318,0.0258725069857828,0.3524373014215626,0.3339566558009543,0.0586969588307505,1.0,0.5633505679396332,0.3572038232398744,0.1679504110057042,0.9497143867835884,0.0055595223406923,0.5062366299461338,0.0120759325443149,0.1318290111876381,0.853599063036075,0.0268502821205941,0.0258805528115571,0.11992698196024,0.0140064392381388,0.0121296329047162,0.2040017864823782,0.4882402637824249,0.1207079644730192,CCOC(CC)(C1=NCC(C)(C)CN1)c1ccc(Cl)cc1,1,3.726323831,CCOC(CC)(C1=NCC(C)(C)CN1)c1ccc(Cl)cc1
11366,0.4406885799378264,0.7107338511715267,0.00730814149132,0.2986112917864846,0.4100256419745078,0.023439002723562,0.0109405983055504,0.0197786656221725,0.3526665496394651,0.3060850765251622,0.0487549317158487,1.0,0.4785373728872386,0.3572504144527185,0.1465740818432301,0.9500650560598382,0.0,0.5088946346193544,0.0066306280418814,0.0289035036829259,0.8539791787672695,0.0063445084526332,0.0130993348604666,0.0797557407421982,0.0036267719411177,0.0069812980203296,0.0347835139570223,0.4882010520065148,0.0,CCCOC(C)OCCc1ccccc1,3,1.522741856,CCCOC(C)OCCc1ccccc1
13035,0.4420923076833336,0.7668717138664443,0.0199687246382549,0.2780812004988388,0.4869593690432138,0.0235625903194555,0.0119568113705119,0.0052246875684245,0.3491334319541685,0.4452058160131263,0.0372471644495463,1.0,0.5122865029449145,0.3565514951477405,0.2473944465099567,0.9463949268050228,0.0,0.4077951917076231,0.0181174907059858,0.0258894014028364,0.8559138557503773,0.0466501927272756,0.0187490426842344,0.3199630425829779,0.1806189509641986,0.0259759342942828,0.0348348009041034,0.4879375697948467,0.0,O=c1c(C2CCCc3ccccc32)c(O)oc2ccccc12,0,4.248395385,O=c1c(C2CCCc3ccccc32)c(O)oc2ccccc12
7518,0.9969991098758102,0.9666884730107704,0.0147667214315406,0.2439894069615321,0.3853088980891077,0.1005327513948194,0.0058959932579502,0.0294764890332348,0.3472133436734427,0.5755486255909383,0.0266834177142201,1.0,0.6583267817980005,0.3619102883955278,0.3058445256426247,0.972565659066412,0.0238127856084772,0.5969735589663323,0.013397747885275,0.0,0.9970251444105608,0.0,0.0502736794687929,,,0.0,0.060905226199301,0.4130646972414445,0.0,O=C(O)C(F)(F)C(F)(F)C(F)(F)F,2,2.000073053,O=C(O)C(F)(F)C(F)(F)C(F)(F)F
40,0.5815848835144075,0.7462045877855693,0.0301510322848829,0.1200432760871582,0.4010769205110202,0.0239002950862021,0.1356455802849643,0.0122266648788392,0.3252503836648175,0.4484409350180273,0.0073150520623366,1.0,0.7827537322089437,0.3574363471182378,0.2992020596872767,0.8492997085298654,0.0048868076169572,0.37579085382873,0.0364433110037535,0.0,0.9952010827955786,0.011912857576339,0.036640498917591,0.0845022870026614,0.0239506741958061,0.0052359735152472,0.174501697725238,0.4852873831098538,0.1672170468718192,COc1ccc(SC#N)c([N+](=O)[O-])c1,2,1.77414938,COc1ccc(SC#N)c([N+](=O)[O-])c1
9608,0.4401158763961887,0.9354163837422126,0.00730814149132,0.0260126982777322,0.3353426763023781,0.0219008117552745,0.6409743000186066,0.0290350589846094,0.3524256619758038,0.391249349707501,0.0281450925459732,1.0,0.6232315990926365,0.3627449823109954,0.1579648464163822,0.4905686036222655,0.0084974401027339,0.4655039635882745,0.0066306280418814,0.0879308610606444,0.8535323809914921,0.0,0.0252159549003982,,,0.0,0.2040017821778048,0.4882608856720069,0.0,CO[Si](C)(CCCCl)OC,2,2.220400532,CO[Si](C)(CCCCl)OC
9807,0.5962053147119397,0.9409888903743414,0.0501395514558878,0.0322145763425069,0.5210995331347493,0.0438100100060423,0.1359167111851019,0.0396482933428251,0.3456636019179244,0.462769052885113,0.0569137373830136,1.0,0.7091446698722106,0.3572460481424107,0.2203811346054142,0.8461929177065909,0.0155611551762307,0.3805084298718888,0.048501284100501,0.0280895348853616,0.8557924939599502,0.0599470731585968,0.0646364078295788,0.1642950467186336,0.1388592208934328,0.0226870707742119,0.1745516960626061,0.4878989217006122,0.1960806154386461,CCCc1nc(C)c2c(=O)nc(-c3cc(S(=O)(=O)O)ccc3OCC)[nH]n12,2,2.195829938,CCCc1nc(C)c2c(=O)nc(-c3cc(S(=O)(=O)O)ccc3OCC)[nH]n12
9568,0.5815767294211953,0.9378655726246956,0.0347987885745956,0.0307400342853282,0.4802458656809931,0.0570518982362036,0.1357305442877794,0.0302850882248227,0.3472963755094339,0.5704385204441749,0.0190403006249754,0.8249697594150244,0.768002309568207,0.3574391950482339,0.2286954321771567,0.8698213722178846,0.0126515040798492,0.4691131460408538,0.035096352436199,0.1045249380834168,0.9952016374277872,0.0094099417609976,0.0630665078537561,0.0747389357854108,0.0048356959214902,0.0060459814369954,0.204010581904918,0.4852841294309976,0.0573072931925757,O=[N+]([O-])c1ccc(OP(=O)(OCCCCl)OCCCCl)cc1,0,4.05219358,O=[N+]([O-])c1ccc(OP(=O)(OCCCCl)OCCCCl)cc1
10764,0.4423856841139966,0.7567359049323845,0.0331875136087412,0.2862644018083126,0.4876807996916052,0.0607120692056787,0.0114161936586981,0.0284376852438992,0.348879495808,0.435800510135012,0.0761617270627306,1.0,0.5399929074474233,0.3568689849644698,0.1902357329946819,0.9481096081887038,0.0059250464290919,0.4160852161698202,0.0301108097914907,0.0827179520826895,0.8566116429327362,0.0160413042753415,0.0301419638844716,0.2465324169443055,0.1000591827885217,0.0045344860777466,0.0348485723044881,0.4879078461270634,0.0,CC1CCCC(=O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1,3,1.5028873459999998,CC1CCCC(=O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1
12471,0.995655912736314,0.937865684335406,0.0177200657178487,0.0157046717332493,0.4805817166448893,0.0568285079587528,0.1437063344785282,0.0328804954193776,0.3490951467251822,0.4191387959093526,0.0282712311306783,0.8778045216463093,0.7119670506037679,0.3572489540321901,0.2084961155269313,0.8234990708522149,0.0234124855159332,0.4152960719024148,0.0402147949929059,0.0,0.9949614051968546,0.0051802694592421,0.0511565635129008,0.112560797617994,0.0345428495674741,0.0069812980203296,0.1749161592227537,0.4132595543830023,0.0,CCOP(=S)(OCC)SC(C(=O)OCCF)c1ccccc1,0,4.865004425,CCOP(=S)(OCC)SC(C(=O)OCCF)c1ccccc1
9387,0.5880272974518312,0.94120517497774,0.0310813753241354,0.0315776282734043,0.4835694076545753,0.0326887160952503,0.1359127525790069,0.0329641913214694,0.3468434386283826,0.4381776983582973,0.045955066489251,1.0,0.6613512591973143,0.3572277416039829,0.1898768682268988,0.8463989869585783,0.0159353717681372,0.5546544223555394,0.0312099279826152,0.0572634389105794,0.8557270342500067,0.0492304995333696,0.0455150102088495,0.1570776429284657,0.0315434546868181,0.0733762917876671,0.1745499590770138,0.4879329941871171,0.1771404520659771,Cc1ccc(S(=O)(=O)NC(=O)NN2CC3CCCC3C2)cc1,2,2.032642932,Cc1ccc(S(=O)(=O)NC(=O)NN2CC3CCCC3C2)cc1
9105,0.4427753681761244,0.9389330745721264,0.0528593202557453,0.2598585040605538,0.6554357895250263,0.0976997513620076,0.0127044753858702,0.0461371831357586,0.3488706444355104,0.4066026327812335,0.2202306612829464,1.0,0.4919262366915099,0.3565778590834818,0.1705323194629246,0.9467430120573868,0.0225997759105898,0.4123724365189134,0.0479589087839657,0.0473785358406224,0.856846740452463,0.0505419742532333,0.0485155522842435,0.4771156416539281,0.2164633537713742,0.0202424066234883,0.0348713382687577,0.4878631539992378,0.0,Cc1cc(C(C)(CC(=O)OCCOC(=O)CC(C)(c2ccc(O)c(C(C)(C)C)c2)c2ccc(O)c(C(C)(C)C)c2)c2ccc(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O,3,1.907957164,Cc1cc(C(C)(CC(=O)OCCOC(=O)CC(C)(c2ccc(O)c(C(C)(C)C)c2)c2ccc(O)c(C(C)(C)C)c2)c2ccc(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
9125,0.4399149916234579,0.7069952751654851,0.00365407074566,0.2619903769393616,0.3131462271604935,0.011719501361781,0.1360037434508435,0.0111717386288116,0.3473069003676655,0.3457996123423112,0.029998971518738,1.0,0.5884086857234758,0.360994988796018,0.1665892606745057,0.8434981334126771,0.0,0.3967982730516562,0.0287782187819902,0.0,0.8535960930393953,0.0,0.0176092178861113,0.0277427029091172,0.0036267719411177,0.0,0.1745251850088366,0.488240424723443,0.0,CC(C)CCOC(=S)S,2,2.331962912,CC(C)CCOC(=S)S
11573,0.4404693933028787,0.9387803048391822,0.0146162829826401,0.025447767036989,0.5016048924075095,0.0407252415739739,0.6411485483377146,0.0428407325453975,0.3416359942120368,0.6259632620988099,0.0773768100964919,1.0,0.5880250826489517,0.3604376840934022,0.2016320316860956,0.4901072601595918,0.0420037697362373,0.4654925097317015,0.0132612560837628,0.0,0.8542511244946247,0.0,0.0631962143551579,,,0.0,0.1399731972245977,0.4883472947789098,0.0,C=C[Si](C)(C)O[Si](O[Si](C)(C)C=C)(O[Si](C)(C)C=C)O[Si](C)(C)C=C,3,1.840428055,C=C[Si](C)(C)O[Si](O[Si](C)(C)C=C)(O[Si](C)(C)C=C)O[Si](C)(C)C=C
7787,0.1393700120239085,0.7131706069158252,0.0,0.1188754375436447,0.3888966969920191,0.0,0.1356457070913028,6.257541731269304e-05,0.6190747963040955,0.3033436978542302,0.0145387629168595,1.0,0.4710602384416982,0.3574706779543354,0.2675143299847815,0.8492519972016702,0.0,0.6059117537368091,0.0090874804691007,0.0428331020364347,0.5756916432101331,0.0126890169052664,0.0068249575586767,0.1042948137152223,0.0072535438822354,0.0139625960406593,0.1745016959863343,0.7861383298638382,0.0,c1ccc(Sc2ccccc2)cc1,2,2.533,c1ccc(Sc2ccccc2)cc1
7403,0.996523086563158,0.9361515846109846,0.0150082147310912,0.2758487985578363,0.4279748088875168,0.0443065588501541,0.066027263154867,0.0173262220466377,0.3524411046535606,0.5012989786506026,0.009205005846731,1.0,0.8380571285190639,0.3573492230059396,0.2977211575233244,0.9505627807080964,0.0119117249191058,0.3803925508355346,0.0136168531455972,0.0,0.9966169032342008,0.0473228728984415,0.0427491457983233,0.0612533319278681,0.0768312661215753,0.0141305353580117,0.204001785078629,0.4131885430497145,0.1608217901064104,COc1c(Cl)ccc2[nH]c(C(F)(F)F)nc12,0,4.899993834,COc1c(Cl)ccc2[nH]c(C(F)(F)F)nc12
9111,0.4422712002900082,0.9361388983789454,0.0104119242265286,0.2415405533939273,0.3162752289574645,0.0235816948864559,0.0665450875968495,0.0166094728161796,0.3490451971046647,0.4611706153676614,0.0159041325192452,1.0,0.7498175076386465,0.363734113820837,0.294030436089032,0.980237145483534,0.0096894629596667,0.414380200218715,0.0094466694204486,0.0,0.856522950835019,0.0,0.0286306443745215,0.0064543735329626,,0.0,0.204028175771004,0.4879544200427953,0.0,CCOC(=O)C(Cl)(Cl)Cl,2,1.842544364,CCOC(=O)C(Cl)(Cl)Cl
12132,0.5751920844879048,0.7688740881823332,0.0112432946020309,0.2789353637063612,0.496255692719895,0.0126340903972739,0.0121558018998294,0.0413215328945594,0.3524353720703578,0.3449519709549728,0.0573039725219291,1.0,0.5127173950789335,0.3562643316061231,0.176167844548725,0.9452702609850706,0.0,0.4459763371951978,0.0102009662182791,0.1843917596967662,0.7157386274511133,0.0717041943684747,0.0204978948467076,0.3137024871977937,0.1399420668643643,0.0349153296175552,0.034735342537629,0.4883120857259964,0.1204223068927676,CCCCn1cc2c3c(cccc31)C1=CC(CO)CN(C)C1C2,2,2.588889087,CCCCn1cc2c3c(cccc31)C1=CC(CO)CN(C)C1C2
11,0.4394218510654859,0.7280699374271381,0.008008867950672,0.2890294024923851,0.3569589889387622,0.0126340903972739,0.0111904837678077,0.0052246875684245,0.3524408906101192,0.3001591490423368,0.0390059038209979,1.0,0.460981492267459,0.35704202838828,0.1594635129772204,0.9490417455163808,0.0,0.5951023803774714,0.0072663924857671,0.0,0.7110165879730587,0.0094099417609976,0.005750590097543,0.1038034652613759,0.0190096627068851,0.0060459814369954,0.0347353071551712,0.4883122719985737,0.0,CC(C)c1ccc(CO)cc1,2,2.168130477,CC(C)c1ccc(CO)cc1
3889,0.4413988892949687,0.745994446025001,0.0067578534808685,0.2919893849079212,0.3730618618604912,0.0118621935246749,0.0661075022117749,0.011852778736926,0.3490367809224191,0.3563773810912447,9.134120781371808e-05,1.0,0.6675572339020336,0.3572358932798661,0.3588418898792153,0.9496890699328752,0.0,0.532360388248468,0.0061313553995079,0.0463115495032625,0.8556418533529997,0.0154168328399009,0.0231332241827309,0.1094339024654252,0.0456588129002588,0.0052359735152472,0.20401935917186,0.488021198423463,0.0,O=C(CCl)c1ccc(Cl)cc1Cl,2,2.557559673,O=C(CCl)c1ccc(Cl)cc1Cl
2872,0.5747714210442696,0.727958413689237,0.0063857162651675,0.3590636688307822,0.3203385613453064,0.0,0.0092907929781262,0.0193495770969719,0.3530655754008465,0.3220111617197231,9.134120781371808e-05,1.0,0.5299655822266747,0.3586451656704294,0.1696892192780546,0.9571863826041904,0.0,0.4641401646724855,0.0057937177852409,0.1407640099120644,0.7136742834292226,0.0051802694592421,0.0132757220039093,0.0365114503477506,,0.0054076901935295,0.0175703978684805,0.5354077211906997,0.2776564618165059,CN(C)c1ccncc1,1,3.000608298,CN(C)c1ccncc1
9514,0.9965975734970568,0.936183061832366,0.0165561471921455,0.2750037483083117,0.5035127170169036,0.0678030017435523,0.0111568523324728,0.0173570384158986,0.3524412508036947,0.4732968808237848,0.0475603493986394,1.0,0.667394885019076,0.3572524938555233,0.2292499735428737,0.9500327094798884,0.0234855054194582,0.3929198575490403,0.0150212819453673,0.0,0.9966667471363256,0.0195466706546934,0.0420795508449361,0.1891432657477732,0.063250444399495,0.0122172715355769,0.0608810146158469,0.4131276757884788,0.0502451459250555,CCC(Oc1ccc(F)c(C(F)(F)F)c1)/C(O)=N/Cc1ccccc1,3,1.675571835,CCC(Oc1ccc(F)c(C(F)(F)F)c1)C(O)=NCc1ccccc1
3075,0.4413991364172565,0.7301153116315743,0.0067578534808685,0.3449877904577859,0.3714005694636541,0.0118621935246749,0.0112687399873082,0.0059087712177403,0.3473284852193577,0.3191397417334095,0.0205244918101572,1.0,0.470311365606498,0.3570036567257735,0.2016463608222874,0.9488485890312408,0.0,0.5247848625949918,0.0061313553995079,0.0,0.8556415634626675,0.0063445084526332,0.0056079861496055,0.0876895792837468,0.0239506741958061,0.0069812980203296,0.0348050541775868,0.4880211755528593,0.0,CC(=O)C(C)=Cc1ccccc1,2,1.5919220280000002,CC(=O)C(C)=Cc1ccccc1
2892,0.5751582204511181,0.7289553079429133,0.0051901264870642,0.2753817876101147,0.5309874384302411,0.0230189902985977,0.0112337620741825,0.0067413735579888,0.3524254231333916,0.4492920325538091,0.1346756730307126,1.0,0.4488088537966928,0.3570585411456373,0.1409213200466394,0.949122710476123,0.0,0.5085058541012754,0.0047089671521703,0.0530777646239325,0.8533597543752325,0.0157544502136308,0.0142119950731465,0.2519281434918968,0.0274887336643547,0.0130272794573251,0.0347526189752653,0.4882402484359557,0.0478713377019062,CCCCCCc1ccc(C(C[n+]2ccccc2)OCC(CC)CCCC)cc1,1,3.200455406,CCCCCCc1ccc(C(C[n+]2ccccc2)OCC(CC)CCCC)cc1
6159,0.4413974145077541,0.7078018169771633,0.0067578534808685,0.3240878454134054,0.2393144360165433,0.0118621935246749,0.0064578270702038,0.0059087712177403,0.348939431101894,0.2859297661628916,0.0394734512273189,1.0,0.4669148854654289,0.3613901761804046,0.1070075998095087,0.969942142968766,0.0,0.5200226271795186,0.0061313553995079,0.0561790697707233,0.8556366241322356,0.0,0.0056187172977702,0.0258174941318504,,0.0,0.0348050225695995,0.4880212421601692,0.0,CCC(=O)CC,2,1.536193549,CCC(=O)CC
11753,0.4406875439152784,0.940512386911215,0.00730814149132,0.2473652697077378,0.4514562988849729,0.023439002723562,0.0110077555808337,0.0197786656221725,0.3538328665922337,0.3329309385406375,0.079130109433094,1.0,0.4605656471975659,0.3577797096901745,0.135977674995851,0.9526391736728408,0.0,0.5125444938990371,0.0066306280418814,0.0258894014028364,0.8538086415712856,0.0976400975430246,0.0135584376742033,0.1042948137152223,0.0768312661215753,0.0644728296027065,0.0347835048887065,0.4882009895570708,0.0,CC1C(C)(C)C2=C(C3OCOCC3CC2)C1(C)C,2,1.903753082,CC1C(C)(C)C2=C(C3OCOCC3CC2)C1(C)C
3808,0.5735991123914188,0.7373526117594548,0.004762564579663,0.2798531026627041,0.5053340499961748,0.0,0.0116373996956111,0.0127861782699873,0.3548422346277419,0.3038768703600001,0.0469045206894423,1.0,0.4346596276452333,0.3569777000100346,0.1950249218497193,0.9487320896908624,0.0,0.5951100423110924,0.0043210430847147,0.0523209873756009,0.5775642300995434,0.0167050473711174,0.0066685888162399,0.2923769808005254,0.0451377083680814,0.020943894060989,0.0174592880195697,0.5356918902833057,0.0502095207457027,CC(Cc1ccccc1)NCCC(c1ccccc1)c1ccccc1,1,3.119898275,CC(Cc1ccccc1)NCCC(c1ccccc1)c1ccccc1
9130,0.4413920572495078,0.7425413525871206,0.0067578534808685,0.2521760107608902,0.396065858457207,0.0118621935246749,0.0092415172268821,0.0064171610508044,0.3417859634970283,0.3138562111773375,0.0569382194592989,1.0,0.4462732763673919,0.3599364443643059,0.146942076816132,0.9631905374975586,0.0,0.5331153128454905,0.0061313553995079,0.0280895348853616,0.8546095114462622,0.0943842733911821,0.005733591619406,0.2062877932420944,0.0919079575818766,0.1246346156015263,0.0348049575269425,0.4880212390960861,0.0,O=CCC1CC2CC1C1CCCC21,1,2.552120441,O=CCC1CC2CC1C1CCCC21
12005,0.5742344947701665,0.9377979945811916,0.0791702131871177,0.2485655626024915,0.6433849890955107,0.1681594516955876,0.0087221364636531,0.1501889046673333,0.3488451224158385,0.4087558454281303,0.2841742582350581,1.0,0.5453242717014718,0.3599490881016046,0.1353373141859332,0.96304251863369,0.1126628821228371,0.4160375440460591,0.0718306064905442,0.1649509111446837,0.8572095407998384,0.0332814892029676,0.0941113217013855,0.2078742341129849,0.4438468393827761,0.0130272794573251,0.0349146510864152,0.4878635179408267,0.0230334517613062,CCC(=O)OC1C(OC2C(C)C(OC3CC(C)(OC)C(O)C(C)O3)C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C(=O)C(C)CC2(C)O)OC(C)CC1N(C)C,3,2.022566378,CCC(=O)OC1C(OC2C(C)C(OC3CC(C)(OC)C(O)C(C)O3)C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C(=O)C(C)CC2(C)O)OC(C)CC1N(C)C
5130,0.5752157097468651,0.761289254457806,0.0369841049902017,0.1140208398697468,0.5286983259228097,0.0595201599081154,0.135880524000042,0.0403485093107383,0.3472420705217194,0.4462107541786853,0.0360680536554318,1.0,0.7116560074669088,0.3586771382351612,0.2677631249393689,0.8450309434518214,0.0231195008188381,0.276268956672685,0.0527864082900809,0.123962414464952,0.9952018512634496,0.0977294203112142,0.0584888185450218,0.2149893818593192,0.1365478054889552,0.1021629057102176,0.1745175805271715,0.4879009055615126,0.1455375354525202,O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CSC12,2,2.221,O=C(Cc1cccs1)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CSC12
12976,0.4422693066654162,0.7078150821181327,0.0104119242265286,0.320248029960674,0.3495909769276073,0.0235816948864559,0.0088295648481531,0.0127756549743119,0.3490253067602413,0.389403817169803,0.0489479309358998,1.0,0.4885847442194082,0.3591705994445606,0.1268238219964547,0.9594537909827258,0.0,0.4106532725540626,0.0094466694204486,0.0280895348853616,0.8565174094238526,0.0,0.0122410448324565,0.0258710025613917,,0.0,0.0348392632009891,0.4879543820286152,0.0,CC/C=C\CCOC(=O)CC,3,1.494780529,CCC=CCCOC(=O)CC
9948,0.4427346430273411,0.937864987922286,0.0281319899443773,0.0157341695735567,0.451665225723923,0.0695478503490844,0.1437062770905763,0.0398631104787915,0.3488339300925318,0.4458877603125563,0.0205244918101572,0.874848879906307,0.7133507720299428,0.3593465067586943,0.2018317591343227,0.8234945293027521,0.0175014162539698,0.4088693129925131,0.0496614644133546,0.0265811120099755,0.8568913446896381,0.0,0.056754260877368,0.0371226137402099,0.0239506741958061,0.0,0.1749161564841494,0.4878586799144415,0.0,CCOP(=S)(OCC)SC(=CC(=O)OC)C(=O)OC,1,3.613244388,CCOP(=S)(OCC)SC(=CC(=O)OC)C(=O)OC
6909,0.4421543307723308,0.9378589734479318,0.0140659949721886,0.0244477430858227,0.3830417146224131,0.0336788742236962,0.1391439413423447,0.0134201716986649,0.3515740012816986,0.4629305388034683,0.0205244918101572,0.8581220441871955,0.8073039134228978,0.3607568485540901,0.2306695471862846,0.8419214963235252,0.0067472271147498,0.5422651257682574,0.0253731075232125,0.0236589141987518,0.8545975373874414,0.0,0.0438705241877836,0.0132441881906793,,0.0,0.2040149914573775,0.4881261798028607,0.0,CCOP(=O)(OCC)SC=C(Cl)Cl,0,5.180368403,CCOP(=O)(OCC)SC=C(Cl)Cl
2488,0.5769661958405459,0.9412077375273448,0.022933945644213,0.0312135094179596,0.4002023132901929,0.0208265225705754,0.1359642768570117,0.0085720004606992,0.3252405714935409,0.4083194925186735,0.0073150520623366,1.0,0.7871486224966537,0.3574705743152519,0.3293303635209144,0.8450259433310937,0.0097643157379881,0.51228921469423,0.0238178193638763,0.0722128268825489,0.8550197079675647,0.0109890109890109,0.0303702642009904,0.0806388327601445,0.0048356959214902,0.0060459814369954,0.2040017862433633,0.4879909674436999,0.0761489373031792,N#C/C=C/S(=O)(=O)c1ccc(Cl)cc1,2,2.174,N#CC=CS(=O)(=O)c1ccc(Cl)cc1
7609,0.5742336965189694,0.7497400155764029,0.044030958649221,0.2542415387134092,0.6372914372838673,0.117480397943598,0.0107339188003789,0.1208944951703989,0.3488856411576692,0.3964456425085524,0.2257616398321722,1.0,0.5312336485089224,0.3584218354804104,0.1479634372691363,0.9557168166127455,0.0123020990078667,0.4118734733053961,0.0399489951689085,0.1715213002747908,0.8568417826193848,0.1019257575048323,0.0715591244138815,0.569452049338745,0.5053167093761928,0.0836049446104992,0.03487920571492,0.4878930494996024,0.0242242906370723,CC[C@H]1CCC[C@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1,2,2.563462099,CCC1CCCC(OC2CCC(N(C)C)C(C)O2)C(C)C(=O)C2=CC3C(C=CC4CC(OC5OC(C)C(OC)C(OC)C5OC)CC43)C2CC(=O)O1
1549,0.5736931976162143,0.7417276384729452,0.0195292860112037,0.2981330758630384,0.4471660290666666,0.0244962839219488,0.0660273749044488,0.0181952695447856,0.349143503457783,0.37210048488366,9.134120781371808e-05,1.0,0.6349775974714411,0.3570090188136249,0.2608597640024336,0.9487785169268452,0.0,0.5351086313234248,0.0177187909699897,0.1014821512705185,0.8556471721851314,0.0252205248358828,0.0239413387486908,0.2039047728136331,0.0744656605843202,0.0112819549522427,0.2040017853980017,0.488012598898027,0.0655845707025577,CNc1ccc(C(=O)c2ccc(Cl)cc2)cc1O,2,1.873748954,CNc1ccc(C(=O)c2ccc(Cl)cc2)cc1O
12313,0.5732457724029134,0.7042416558440686,0.0183099427938003,0.2816939978921851,0.3930560110561135,0.0126340903972739,0.0071316367688271,0.0180110922189059,0.352425376105641,0.2612776110718525,0.1044934945335184,1.0,0.4586672103530164,0.360986481926575,0.0880116453299623,0.968347433130238,0.0,0.6995734532924001,0.0166124889998383,0.0264315859727644,0.7110146904156457,0.0,0.0113781377782187,0.0358845734308596,,0.0,0.0347353164024465,0.4883121953434733,0.077080223027976,CCCCCCCCCCC(N)CO,2,2.380716243,CCCCCCCCCCC(N)CO
2567,0.4410845684479259,0.725848668872134,0.0146162829826401,0.2768904753000021,0.4419707316485688,0.0468780054471241,0.0085033204587608,0.0394947558270323,0.3415588694602458,0.4041772931250967,0.0186543021848732,1.0,0.5208758389366558,0.3596970491559473,0.1498890388126042,0.9620075986749584,0.0124867798223561,0.51644028170338,0.0132612560837628,0.0,0.8543296373541525,0.0,0.0266230781902784,0.0709040348677338,0.0145070877644708,0.0,0.0348038196764802,0.4880984144792614,0.0,C=CCOC(OCC=C)C(OCC=C)OCC=C,2,2.256,C=CCOC(OCC=C)C(OCC=C)OCC=C
5128,0.5742473498437197,0.7286718884014969,0.0185831073457511,0.2832795917905913,0.4368460807199833,0.0252681807945478,0.0106851507915777,0.0612692333277024,0.3526110815986291,0.3069354809266821,0.0090982735100735,1.0,0.5708904211081359,0.3574511392118876,0.1566327979698086,0.9510923834491009,0.0060587090966886,0.4758840234416917,0.0168603293762683,0.1680395306758176,0.7129242573041852,0.0145902112202397,0.0262253364859692,0.0918161156091961,0.0024178479607451,0.0178640646069215,0.0347452203575942,0.4882590152122926,0.1638896052232326,OC[C@@H](O)CN1CCN(c2ccccc2)CC1,2,2.425567669,OCC(O)CN1CCN(c2ccccc2)CC1
1187,0.995656472564703,0.755729691028889,0.0289514836002296,0.2957522291348509,0.5006924721426341,0.0479927268153471,0.0660274666666121,0.0417226228712656,0.3491089592662456,0.4264372263614715,0.0092811500413886,1.0,0.7165703456551301,0.3569943961008558,0.265648025532519,0.9488280404232498,0.0178191960695938,0.5217630635975066,0.0262674880120687,0.0992820177879933,0.9951932969983844,0.0267467074888408,0.0435424423587913,0.273512365385132,0.1603282347375736,0.0112819549522427,0.2040017879516805,0.4132595196408951,0.1113631220687256,O=C1C(O)N=C(c2ccccc2F)c2cc(Cl)ccc2N1CCO,2,2.135987734,O=C1C(O)N=C(c2ccccc2F)c2cc(Cl)ccc2N1CCO
2099,0.6024005616328953,0.7269336902934256,0.0201983412181555,0.2740248552188937,0.4105907238468612,0.0235816948864559,0.066024708377991,0.0183365564785223,0.3491207548950363,0.4597258369013617,0.0184251529852441,1.0,0.7035032773345835,0.3574517703489477,0.2317746600768069,0.9510937625724944,0.0113852822594802,0.4135611637155573,0.0183258202977676,0.0,0.8565206945439575,0.0063445084526332,0.0312819663973547,0.0662028741316282,0.0190096627068851,0.0069812980203296,0.20400178378089,0.4879541939471047,0.1672693096212629,CCOC(=O)C(Cl)N=Nc1ccccc1,3,1.355337205,CCOC(=O)C(Cl)N=Nc1ccccc1
1490,0.5956308512120569,0.7539451875005987,0.0138601318315881,0.325353985174143,0.4394858579591048,0.011719501361781,0.0118007094069731,0.0103709377474063,0.6191451850057637,0.3934871741209439,9.134120781371808e-05,1.0,0.5752830191860313,0.356474971065846,0.2775922692277162,0.9463243538195824,0.0,0.4338082708684252,0.0125752051866884,0.0471268450854866,0.8539669789339264,0.0284434671188973,0.0205262464147879,0.1691485413323977,0.0456588129002588,0.0161688635664735,0.0347527588581397,0.4882401130898471,0.1509004186855796,c1ccc(Oc2nncc3ccccc23)cc1,2,2.346835907,c1ccc(Oc2nncc3ccccc23)cc1
12487,0.5750583933095992,0.9361516181168597,0.0099962390387774,0.1161769393404707,0.5038576726601289,0.0,0.1357737433609336,0.0153396575690732,0.3524256258837261,0.3376580540945891,0.0763857252661735,1.0,0.5347857245386803,0.3569933964137749,0.1910923972702237,0.8477986380806398,0.0,0.5360773041309252,0.0272444819597348,0.0522770223926707,0.7173216353392953,0.015187781574879,0.0270888394813767,0.1657792722117474,0.0215683802248714,0.011453671630525,0.1745148410223421,0.535339096198051,0.1018363609073515,CCCCSC(=Nc1cccnc1)SCc1ccc(C(C)(C)C)cc1,2,2.1398825830000003,CCCCSC(=Nc1cccnc1)SCc1ccc(C(C)(C)C)cc1
3626,0.43942160424841,0.5095735160954057,0.008008867950672,0.3009246989516723,0.312211514660581,0.0126340903972739,0.0068115560043084,0.0119034857091006,0.3524254269887923,0.2281934839659403,0.0671547947604707,1.0,0.4232143842294713,0.3611734389967162,0.0844717834748789,0.9692460853481596,0.0,0.6975997684791095,0.0072663924857671,0.0289035036829259,0.7110138275790073,0.0,0.005666711714497,,,0.0,0.0347353010397394,0.4883122888957606,0.0,CCCCCCCCO,3,1.208379334,CCCCCCCCO
2888,0.5784353918634564,0.7302753383222413,0.0355351451928977,0.2943630690997266,0.4452576956684638,0.0,0.0056431797254566,0.034516862596234,0.3253425148984895,0.3841807084370101,0.0587881637071108,1.0,0.5722429700273056,0.3622002469401027,0.1589858322089053,0.9744230161393695,0.0,0.5276280624023273,0.0322408002729835,0.0836950248833439,0.7251655690006786,0.011912857576339,0.0462523758580506,0.015760268055659,0.0492522549660833,0.0024334605870882,0.0178944654157493,0.5347569102469973,0.4836750508775261,CC(C)Nc1nc(NC(C)C)nc(N(C)C#N)n1,2,2.166311681,CC(C)Nc1nc(NC(C)C)nc(N(C)C#N)n1
11037,0.4401837537656436,0.7107043759132217,0.00730814149132,0.3220834213587534,0.3705206325033745,0.023439002723562,0.0108988749552134,0.0206073596724051,0.3527093624633199,0.3010990644617725,0.0098403691026644,1.0,0.5049266387897957,0.3572750660152383,0.1645064626618718,0.9501811596376384,0.0,0.4905707221281781,0.0066306280418814,0.0311036371654511,0.8533990298090673,0.0063445084526332,0.0127936554570626,0.0554854058182344,,0.0069812980203296,0.0347652368651787,0.4881787468699413,0.0,COCCOCc1ccccc1,2,1.860847796,COCCOCc1ccccc1
3948,0.5772641696040781,0.7753363951090098,0.0324828282428393,0.2884406249115751,0.4389021580039741,0.0126340903972739,0.0077733550320778,0.0302837633377878,0.348893620083983,0.47112348407955,0.0289722050511413,1.0,0.6826103525603896,0.3598601080907185,0.1902706307976308,0.9633693852937714,0.0172243146493811,0.4706590996058099,0.0294714534580916,0.0616637058756298,0.8559157729880796,0.0457941026522391,0.0455898496643625,0.0500753036137326,0.0599266313583953,0.0131150648603252,0.0348177597460071,0.4879707572265944,0.3123289719234189,CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,1,2.714269609,CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
11681,0.5732492299962313,0.7690709109335723,0.0495457154733862,0.3140463734855915,0.544748425690454,0.0833791750566417,0.011943770981273,0.0364970424828507,0.3488833854806422,0.5464265483263016,9.134120781371808e-05,1.0,0.6080505532952477,0.3565851661304831,0.2714225459361853,0.9467097989621036,0.0232973410853373,0.387396072447867,0.0449524972611842,0.0752163799708483,0.8575788017687236,0.0450802643209161,0.0498708975291533,0.3033831709140018,0.2420464209071299,0.0203551241520705,0.0348862435883402,0.4878314575706854,0.03628227039523,Nc1c(OCCOC(=O)Oc2ccccc2)cc(O)c2c1C(=O)c1ccccc1C2=O,2,2.183126445,Nc1c(OCCOC(=O)Oc2ccccc2)cc(O)c2c1C(=O)c1ccccc1C2=O
225,0.5747212815721385,0.9361498704277258,0.008757101288624,0.2413152464082973,0.3873790968588519,0.011719501361781,0.0665543934770974,0.0122879927188453,0.3524412048556502,0.3756472540258873,0.0056875572180734,1.0,0.7749820654206884,0.3582733272881637,0.3623081086682363,0.9550243214415884,0.0037644165305748,0.3927578984830421,0.0079452596038145,0.0508776311414073,0.8535943141179262,0.0132021622020601,0.0355980323391146,0.0537025518953995,0.0217606316467063,0.0040557676451471,0.2040351276633062,0.4882211616568368,0.0961475691530903,COc1cc(C(Cl)(Cl)Cl)cc(Cl)n1,2,2.240441077,COc1cc(C(Cl)(Cl)Cl)cc(Cl)n1
1906,0.5749354928793247,0.7316074125582919,0.0122013499871335,0.1184755442706108,0.4029886465326905,0.023439002723562,0.1356451485024776,0.0251560226646076,0.3527257996951449,0.3441093296769367,9.134120781371808e-05,1.0,0.6675011963540384,0.3572520343255799,0.2314905230573854,0.8493898822982006,0.0,0.3750983229236182,0.0201576839496416,0.024338748829441,0.8536508920921317,0.0145902112202397,0.0264356567467925,0.1096168434046578,0.0190096627068851,0.0182132843724369,0.1745016957887588,0.4881801090763803,0.0907106739596191,COc1ccc(C2=NCOCS2)cc1,2,2.366464465,COc1ccc(C2=NCOCS2)cc1
3640,0.4436938557635423,0.9409686409419046,0.0423484233654664,0.031596817729715,0.4602178436930292,0.0792538984171732,0.1359164332763068,0.0439075501308378,0.3455938650525016,0.4728022517361428,0.0581788614416027,1.0,0.6095640038119924,0.3612971445191749,0.1543105083925783,0.8462437987243411,0.03347742769764,0.4103165413674765,0.0414324455379752,0.0,0.8569367823152019,0.0,0.0485974059590905,0.0715287446219799,0.0404746742252927,0.0,0.1745516920158911,0.4878399326029214,0.0,CC(C)COC(=O)CC(C(=O)OCC(C)C)S(=O)(=O)O,2,1.885173196,CC(C)COC(=O)CC(C(=O)OCC(C)C)S(=O)(=O)O
10818,0.4399149413524912,0.70704055985443,0.00365407074566,0.2619912812255774,0.2919750110318114,0.011719501361781,0.1360037239696258,0.0111717386288116,0.347306561857911,0.3458753951456317,0.0205244918101572,1.0,0.6111465337168585,0.3613061898267182,0.178559233096101,0.843498290313199,0.0,0.397066444792052,0.0287782187819902,0.0,0.8535961885683349,0.0,0.0175356716745693,0.0182557251738753,0.0048356959214902,0.0,0.1745251841446686,0.4882404323248526,0.0,CC(C)COC(=S)S,2,2.066276796,CC(C)COC(=S)S
9887,0.4394279199529052,0.7399230600104479,0.008008867950672,0.3077378912203609,0.3725031251828763,0.0126340903972739,0.0111950332293432,0.0052246875684245,0.3526359037856085,0.3300432380177814,0.0489479309358998,1.0,0.4530366483505027,0.357028268788415,0.1525320036737609,0.948937307723772,0.0,0.6029525843937104,0.0072663924857671,0.0,0.7122064024754027,0.0161929921688284,0.0058671240016274,0.1089770905201943,0.0239506741958061,0.0052359735152472,0.0347353926426513,0.488312217232555,0.0,CCCCc1ccc(C)cc1O,2,2.174107405,CCCCc1ccc(C)cc1O
12459,0.5769662308375223,0.7391217846114224,0.0161760921633444,0.2909320483325786,0.4469807151226881,0.0118621935246749,0.0115472061740624,0.0059087712177403,0.3253475000169041,0.3524571656862905,0.0190403006249754,1.0,0.5213498483355471,0.3568966397064819,0.2539710204854964,0.948296353576027,0.0,0.5028762992990043,0.0146764605520734,0.048677497658882,0.8556471671987265,0.0136396140627531,0.0116218593950752,0.2177171367487131,0.0654095241471157,0.0130272794573251,0.0348050602516938,0.4880210998454807,0.0593481449955751,CC(C#N)c1cccc(C(=O)c2ccccc2)c1,2,2.51125808,CC(C#N)c1cccc(C(=O)c2ccccc2)c1
7968,0.4395895255528654,0.9377188575773474,0.016017735901344,0.2435483401366984,0.5328304717637826,0.0252681807945478,0.0111028670317601,0.0227276163347605,0.3490851581716599,0.3057790576998375,0.1537163041028292,1.0,0.4337768696942304,0.3573486275638105,0.1325893879379426,0.9505368217227304,0.0121174181933772,0.5965124565499877,0.0145327849715342,0.0280895348853616,0.7114687994009484,0.0725310766802162,0.0116864215123987,0.3381600930495837,0.1195210634602861,0.0706804762077835,0.0347446639452023,0.4882608549003819,0.0,C=C1/C(=C\C=C2/CCCC3(C)C2CCC3C(C)CCCC(C)C)CC(O)CC1O,1,3.071,C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CCCC(C)C)CC(O)CC1O
1759,0.9956566600354628,0.7557708835226591,0.0393554900136582,0.2820629238642195,0.5283878588472671,0.0464821489441074,0.0660275138795667,0.0346439401496483,0.3473358207319306,0.4747065322299237,0.0185727532186544,1.0,0.7618827345535775,0.3568622287432816,0.2766462474346036,0.94832880024322,0.0106608972151296,0.394357274498887,0.0357069736534903,0.1060482329086633,0.9953537945940708,0.0466088675480005,0.0640290360730478,0.2625595391758686,0.1418244953569373,0.0203168284596312,0.204001789629337,0.4132594415841899,0.1843059618799913,O=[N+]([O-])c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC1CCOC1,2,2.16773382,O=[N+]([O-])c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC1CCOC1
8383,0.5911628730325933,0.7268315203499252,0.0299926760228824,0.3101784056102762,0.3345486504632187,0.0118621935246749,0.0059135101609935,0.0178387699352134,0.3418238406688678,0.4123474538952104,0.0292568759261472,1.0,0.6646946320458927,0.3618999398530155,0.1361204120508432,0.9728431195271048,0.0059863973747327,0.5818893695088447,0.0272121549541135,0.0286317194552897,0.8586161941777151,0.0,0.0301344961586993,0.0134256379738498,,0.0,0.0349011664407676,0.4858763972385389,0.3539930249063081,CCCCN(N=O)C(N)=O,1,2.559792952,CCCCN(N=O)C(N)=O
4436,0.996981199567412,0.9353261435820652,0.0159623112096438,0.1189115848418544,0.5275220391409797,0.0651741149767461,0.1356454085521324,0.0290218592626164,0.3524194403108251,0.5323313055666556,0.0186844235482784,1.0,0.7507065571805257,0.3574499312956936,0.3071277482339866,0.8493759902076793,0.0233057145549253,0.5328936032168088,0.0235699789874463,0.024880933399369,0.997080572666296,0.0436880109213864,0.0684860186842114,0.1673768642494608,0.0606366385461328,0.0414064358203045,0.1745017048280325,0.4130333242512178,0.1874878041555204,FC(F)(F)N=C1SC(=Nc2ccccc2)N(c2ccccc2)C1=NC(F)(F)F,2,2.287020109,FC(F)(F)N=C1SC(=Nc2ccccc2)N(c2ccccc2)C1=NC(F)(F)F
11166,0.9956565901968008,0.7609562117896026,0.0155743383677428,0.2797668023499466,0.5349970171249451,0.0227245460207992,0.0118003702802922,0.0534250833178777,0.3491590249300979,0.3537546996112014,0.0470873972207573,1.0,0.5736793188631778,0.3566316503033085,0.2084254738832089,0.9470659210439876,0.0,0.5276945199628449,0.0141304933460246,0.2659939474367867,0.9951928822728636,0.0801026255986467,0.0337831227747144,0.3502656417143123,0.0871064753568217,0.0454755580452494,0.0608287893388433,0.413259528028286,0.143046130615657,O=C(CCCN1CCN2Cc3[nH]c4ccccc4c3CC2C1)c1ccc(F)cc1,2,2.747622633,O=C(CCCN1CCN2Cc3[nH]c4ccccc4c3CC2C1)c1ccc(F)cc1
11634,0.5751702470818156,0.9412069225683398,0.0496684415764365,0.0315765577579698,0.519066173113039,0.0571850000171991,0.135940125686353,0.030778102974443,0.3465319933141897,0.4341391192044401,0.0073150520623366,1.0,0.7493599917663769,0.3570607927775426,0.2942826067545043,0.8450977276657344,0.021737402317164,0.5534244719504515,0.0582173452344605,0.0755270864398582,0.8559514357242938,0.0217888626759091,0.0630429382016349,0.2163253939478007,0.0815955815286696,0.0220265241198908,0.1745521022628677,0.4878741353561471,0.1398886649601056,O=C(O)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,2,2.166289441,O=C(O)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
5,0.4397623729261584,0.9378630320946572,0.00365407074566,0.0145734669511197,0.4120085155038243,0.0111922302880862,0.1437324724733844,0.0129703562241715,0.3514750812730213,0.314822582039419,0.0379647779658519,0.9228248098844252,0.6144734464769808,0.3572277473000932,0.1994268394317009,0.8231146904760583,0.0054260711863822,0.5215124984684978,0.0274528115515166,0.0772769142499285,0.8531459562026289,0.0125062767852494,0.026359139926974,0.0732014124079753,0.0048356959214902,0.0060459814369954,0.1749161022394941,0.4882764286682204,0.0,CCOP(=S)(CC)Sc1ccc(C)cc1,0,3.752823103,CCOP(=S)(CC)Sc1ccc(C)cc1
2807,0.573608418390182,0.7078267082054372,0.0151744888061917,0.2217198301771737,0.3660883733957653,0.0235816948864559,0.4200408077767741,0.01951693513527,0.3491179759418079,0.460082157635944,0.0292568759261472,1.0,0.6660254200971969,0.3569053801240452,0.2037883545651771,0.8651258659095916,0.0,0.4431433883144063,0.0137677125051633,0.1274612907836619,0.8565235534819998,0.0,0.0245604104084454,0.0268512759476997,,0.0,0.9999563732339284,0.4879540213720478,0.1025322456135238,CCCCNC(=O)OCC#CI,2,2.30991609,CCCCNC(=O)OCC#CI
9355,0.574052527198271,0.727227267262778,0.0080405392030721,0.1184800560868007,0.3823718338643225,0.0118621935246749,0.1356451409072947,0.0293595279420268,0.3491215127376376,0.3607123279954441,0.0591645062370716,1.0,0.5445906619359979,0.3618989551830147,0.1198571023377204,0.8493856751859384,0.0,0.5085454997602121,0.0163826080709757,0.0824307759847173,0.8556494531417643,0.0,0.0194202106842748,0.0301395381999752,,0.0,0.1745016954137943,0.4880208628258261,0.102750183920671,CCCCN(CC)C(=O)SCCC,2,2.2994333030000003,CCCCN(CC)C(=O)SCCC
9443,0.5747168020252451,0.9363685502665186,0.0271778934658247,0.2688146509677714,0.4888700525399764,0.0479352866455109,0.066027453002315,0.0219592167870881,0.3490861253998391,0.4391521041702869,0.0482873843095277,1.0,0.6378831919146513,0.3574603084744232,0.225850686949603,0.9509035445609394,0.0114845687697843,0.3955626169139123,0.0246583215100303,0.0219728006738215,0.8565628903766505,0.0228668157037336,0.0375100870444115,0.1509377981648207,0.0297126299247521,0.010729178520388,0.2040017874484379,0.4879298656860165,0.0553967709168721,CC(C)(Oc1ccc(Cl)cc1)C(=O)OCc1cccc(CO)n1,2,2.429153865,CC(C)(Oc1ccc(Cl)cc1)C(=O)OCc1cccc(CO)n1
6758,0.5769659055957927,0.936333722981982,0.0254359745838199,0.2545087894294319,0.3173114920879442,0.0252681807945478,0.0077450355364592,0.0232360061678245,0.3253459474385796,0.3514810038611097,0.0295314241124171,1.0,0.6015734704560353,0.3601835253832356,0.1380912274783713,0.9644653934668652,0.0114335506228915,0.5134860280147152,0.0230778901240997,0.0236892679203112,0.7230589574924005,0.0,0.016886105594207,0.0182557251738753,,0.0,0.0347445521750517,0.488260870010638,0.1174202384115888,CC(C)(CO)C(O)C#N,1,2.61976298,CC(C)(CO)C(O)C#N
241,0.5958594327102193,0.9378583787049783,0.0247748371899681,0.0157235897773281,0.4343840745074879,0.0341039619379535,0.1437066381619163,0.0310026952190899,0.349035157542496,0.4601575634006724,0.0189796279534125,0.8921229294404757,0.8403459878462991,0.3637457157324897,0.2321280921766275,0.823501085385934,0.0056513233957859,0.4080602906888338,0.0567590380919882,0.0622072743309023,0.8557209274888024,0.0246523367723394,0.0652248674479823,0.0196170533554805,0.0072535438822354,0.0203075189140369,0.1749165988746939,0.4879961870229159,0.156043137902348,CCOc1nn(CSP(=S)(OC)OC)c(=O)s1,1,3.072055009,CCOc1nn(CSP(=S)(OC)OC)c(=O)s1
12455,0.9956560630496478,0.9663667740411428,0.0,0.2249128117626811,0.3553408670616852,0.0108623524961243,0.0666882197893861,0.0129139705930385,0.3524333037061453,0.4237663905241761,0.0188504962858586,1.0,0.4834678753255075,0.3626928371975945,0.5936572888180158,0.9747220944365412,0.0126187540555874,0.6713948203120405,0.0,0.0,0.995191372593625,0.0,0.0443882883372943,,,0.0,0.204062227094651,0.4132597532607379,0.0,FC(Cl)(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl,2,2.782762057,FC(Cl)(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
12546,0.4414684702829197,0.7069577347932752,0.0104119242265286,0.0535458980638196,0.2911396765264202,0.02248664393561,0.1357683335727,0.0134787460572355,0.347337652507924,0.5903004861672445,0.0292568759261472,1.0,0.5808098562297673,0.3619096973097689,0.123468291134217,0.8684172297004177,0.0079684140442456,0.7245078149988197,0.0094466694204486,0.0,0.8541262131144176,0.0,0.0185614694618687,,,0.0,0.1650761139538462,0.4881490146509232,0.0,CCCCO[P+](C)=O,2,1.691238688,CCCCO[P+](C)=O
6383,0.4422716529910306,0.7069623973225052,0.0104119242265286,0.3001573421611753,0.4382275618640963,0.0235816948864559,0.0097761711853633,0.0127756549743119,0.3473338975371625,0.3915292315677638,0.0963203294788042,1.0,0.4530308393938337,0.3583475315553079,0.1238849874213618,0.955431732462907,0.0,0.4099042935906756,0.0094466694204486,0.0302896683678868,0.8565177484589729,0.0,0.0120639734016718,0.0241689381537739,,0.0,0.0348393148747113,0.4879542619436349,0.0,CCC=CC=CCCCCCCCCOC(C)=O,2,2.402085909,CCC=CC=CCCCCCCCCOC(C)=O
1688,0.5742401319423374,0.7456880451461726,0.0116946099487321,0.1142431843767993,0.4374206691644982,0.0235816948864559,0.1357757637057902,0.037055105748831,0.3490547527486952,0.4635608123548044,0.0068524357328659,1.0,0.6621816592467518,0.3572630261610987,0.2220891228966585,0.8479764259909263,0.0,0.4607867676963755,0.0287854025610172,0.1363371288533468,0.8566277373122705,0.0188198835219952,0.0324679631680185,0.11085000041942,0.0456588129002588,0.0531697430742207,0.1745148533757255,0.4879539564727464,0.07293726969158,CN(C)C(=O)Oc1ccccc1C1SCCS1,0,4.2262631,CN(C)C(=O)Oc1ccccc1C1SCCS1
1349,0.9960895912874868,0.9363302475301756,0.00365407074566,0.2523271733220758,0.2960039896622891,0.0334442063540297,0.0662855360697045,0.0183137578239931,0.3524488726047733,0.4551626454131177,0.0162414311017252,1.0,0.8529071077525663,0.3640058183575999,0.2658578061750932,0.9819469450241102,0.0108637095593613,0.5538657498369829,0.0033153140209407,0.0311036371654511,0.9959089263677122,0.0,0.0283236228464902,,,0.0,0.2040149787585272,0.4132243003206212,0.0,COC(F)(F)C(Cl)Cl,2,1.6610919430000002,COC(F)(F)C(Cl)Cl
7329,0.998232167682562,0.9769955763858084,0.0147667214315406,0.2333398038865703,0.5151447841350485,0.1982939238599387,0.0070105355316086,0.0596633279099567,0.3471311254893889,0.5735789175297092,0.0707470842703611,1.0,0.5959743634837694,0.361021393829426,0.3103173486675184,0.968407393327113,0.0534531701964865,0.5968954659968112,0.013397747885275,0.0,0.998083488350301,0.0,0.101564153291501,,0.0018133859705588,0.0,0.0609792451680766,0.4131161148748618,0.0,O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F,2,2.735070569,O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
4526,0.4423285768402438,0.936151976961278,0.0300837308735327,0.2657566638684199,0.5029929541447133,0.0605693770427848,0.0112949498821507,0.0359490857248238,0.3472791052340008,0.4233694610518809,0.0477382879369879,1.0,0.5330977394779215,0.3571299258980138,0.1921129146952058,0.9494470349449254,0.0119837555257806,0.3829209861465228,0.0272947684129235,0.0,0.8556905259106893,0.0182532148832433,0.0307110007078624,0.2010514304411439,0.0415168507618949,0.012091962873991,0.0348451307953976,0.4879228498231943,0.0,CC(C)(C)c1ccc(OCC(O)COc2ccc(C(=O)O)cc2)cc1,2,2.1568607280000003,CC(C)(C)c1ccc(OCC(O)COc2ccc(C(=O)O)cc2)cc1
11549,0.4425857441205036,0.7296195667348315,0.0251786456580692,0.2999338922466661,0.4701886804800622,0.0480779788084048,0.0109331385406411,0.0172932504010708,0.347277993026993,0.4235291337215488,0.0861037541776324,1.0,0.5161773852048261,0.3572559426715706,0.1648245098817365,0.9500278119835946,0.0059250464290919,0.4436273234488282,0.0228444173057236,0.0280895348853616,0.8566680142052396,0.0094099417609976,0.0239428512118518,0.1362019676125152,0.0290743092878209,0.0060459814369954,0.0348571197360217,0.4878636001469275,0.0,CCCCCCCCCC(=O)Oc1ccc(C(=O)O)cc1,2,2.026449644,CCCCCCCCCC(=O)Oc1ccc(C(=O)O)cc1
11933,0.4431157952548132,0.9678420992251784,0.0478592212830816,0.2301763094629122,0.5590239564783338,0.1068181777802038,0.010056637023713,0.0731991881113546,0.3468282116003369,0.4038511023412238,0.1336392506529743,1.0,0.5518710857361043,0.3582684024145054,0.1705787832012255,0.954995853869276,0.0584528437347254,0.410595541314218,0.0434223523284423,0.116758406506497,0.8572693852383896,0.2293855024790939,0.0564891248699475,0.1762811965332452,0.1548230719241138,0.144823275664944,0.0348898834681221,0.4878634940678791,0.0,CC(=O)OCC12CC(OC(=O)CC(C)C)C(C)=CC1OC1C(O)C(OC(C)=O)C2(C)C12CO2,0,5.066816792,CC(=O)OCC12CC(OC(=O)CC(C)C)C(C)=CC1OC1C(O)C(OC(C)=O)C2(C)C12CO2
4012,0.5736167135505503,0.9354309452964554,0.0335952809833923,0.1177274404048914,0.5447035787713312,0.0597974801701858,0.1356454267785076,0.0341403083625453,0.3489147821386207,0.3896697710387716,0.0853926575684334,1.0,0.6028807976235477,0.356626562090911,0.2128477458528456,0.8493674989569627,0.0055595223406923,0.383089385451672,0.0395682548804798,0.024338748829441,0.8558898678323557,0.0666903464054622,0.0444218066177551,0.2361348580743682,0.1597008855555383,0.0443118133424038,0.174501704521987,0.4879716413142394,0.0399326544121755,Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2,3,1.7699176419999998,Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2
4049,0.5737013644170534,0.7520851198376229,0.0151744888061917,0.3259056943872452,0.4002244280076258,0.0235816948864559,0.0114353320736082,0.0133465268276579,0.3490118911772021,0.4636026225712172,0.0307410671113289,1.0,0.5673826467874029,0.3568050930984303,0.1736651992084755,0.9478560269883292,0.006048062309157,0.4617502451453194,0.0137677125051633,0.0308318529378149,0.8566162587466621,0.0181055276248427,0.0185056436749563,0.0688089158749105,0.0668855020008918,0.0045344860777466,0.0348394225017189,0.4879539977984866,0.0824961613861664,CNC(=O)Oc1cc(C)cc(C)c1C,1,3.033257482,CNC(=O)Oc1cc(C)cc(C)c1C
5505,0.9965248280756832,0.9392462792083204,0.0173320928759476,0.2584514938457769,0.5801154296218785,0.0570833414103219,0.066027825187129,0.055199419458478,0.3490290303129904,0.4679225499728056,0.0538835702055417,1.0,0.6295502909130789,0.3569001598169899,0.2155055106414343,0.9483462754663196,0.0225870705914925,0.4904715523100706,0.0157252922900091,0.1189271447862092,0.9966197435906486,0.0354295668331668,0.0485933929292832,0.2980347693441896,0.0433203756475912,0.031365872491348,0.2040017935155118,0.4131880130000831,0.0695893438508182,CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1)(c1ccccc1)c1ccccc1,1,3.801933909,CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1)(c1ccccc1)c1ccccc1
7848,0.4425987470975931,0.7073252421146183,0.0208238484530572,0.1180051279564853,0.379486730617452,0.0471633897729119,0.1356450401947306,0.0371196818310198,0.3468281024248692,0.3944326090725779,0.0205244918101572,1.0,0.6217459146359026,0.3635591973477924,0.1656321342375791,0.8493964858762012,0.0,0.4102706750069265,0.027980819309998,0.1109140108840497,0.856829860866189,0.0,0.0307156535213104,0.0281939517408935,0.0018133859705588,0.0,0.1745016939249035,0.4878634984556831,0.0,CC(=O)OCCSCCOC(C)=O,3,1.371,CC(=O)OCCSCCOC(C)=O
2709,0.5742301056318355,0.7614999289577435,0.0049367564678635,0.3130283679357319,0.5269278837353706,0.011719501361781,0.0123095299109808,0.032559387698256,0.3524379111529861,0.3412066469763956,0.0197823962175663,1.0,0.4743317225910725,0.3563625358525224,0.1979789644959291,0.9457183121897476,0.0,0.3813998665177086,0.0044790862233077,0.0286317194552897,0.853599902893705,0.0197704806794818,0.0133382347897622,0.3801342786162094,0.0947899944149648,0.0200085774776548,0.0347526623692294,0.4882402212428528,0.0444420599147023,CCC(=C(c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1,2,1.957203017,CCC(=C(c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
8619,0.5754559693022328,0.7436123628692346,0.1581701933925849,0.0948851163559287,0.6821378010153929,0.1431182191686981,0.1390731016660056,0.1495880008815259,0.3468281005599389,0.4113313794745267,0.1880755652595883,1.0,0.6785433006619621,0.3572334636485113,0.1781419983361407,0.8350375852020783,0.1439634540545047,0.5094362930096477,0.1616817226702105,0.135145463374289,0.8574268195945878,0.0356062948997339,0.1604682829628686,0.0,0.5033922640431732,0.0259151039287951,0.1753678074154013,0.4879707211879523,0.2102561441056855,CCC(C)C1NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(N)CSSCC(C(=O)N2CCCC2C(=O)NC(CC(C)C)C(=O)NCC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC1=O,0,4.690941379,CCC(C)C1NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(N)CSSCC(C(=O)N2CCCC2C(=O)NC(CC(C)C)C(=O)NCC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC1=O
3818,0.573691133168398,0.7072154536620348,0.004762564579663,0.2717599493147981,0.3558880310832987,0.0,0.0077582852456828,0.0132945681030514,0.3526116766561963,0.2169566280929362,0.0760700554077758,1.0,0.4206387954748756,0.3603030375053422,0.0947996554786094,0.96500910801407,0.0,0.6487763763832646,0.0043210430847147,0.0264315859727644,0.5703409967947827,0.0063445084526332,0.0061359118092687,0.072781755316891,0.0072535438822354,0.0222143542724669,0.0174681069965935,0.5356695274208095,0.1049974057380966,CNC(C)CC1CCCCC1,1,3.272051414,CNC(C)CC1CCCCC1
6897,0.5751579827814826,0.7295483608565412,0.0051901264870642,0.2753817635329442,0.4972867587372306,0.0230189902985977,0.0660275340027434,0.0067413735579888,0.3524355633812486,0.4492576003812576,0.0770866991866365,1.0,0.5180550198895697,0.3572456099382061,0.1716775140884196,0.9499056194204406,0.0,0.5085425315319294,0.0047089671521703,0.075050565297754,0.8533595398092557,0.017900188080396,0.0200649808177004,0.211643409824916,0.0316580526978606,0.0130272794573251,0.2040017875890689,0.4882402911490573,0.0578149046038586,CCCCC(CC)COC(C[n+]1ccccc1)c1cccc(Cl)c1,1,3.1422918330000003,CCCCC(CC)COC(C[n+]1ccccc1)c1cccc(Cl)c1
2042,0.4426949165794032,0.7084476733054221,0.0281319899443773,0.2761127905524323,0.5178802130134952,0.0706023924964739,0.0073510541415261,0.0522039270940157,0.3488704354452264,0.3947218038891923,0.1167534800811477,1.0,0.4952044042420037,0.3608892848549339,0.1183224518952755,0.9678382411072212,0.0,0.4124934490144389,0.0255239668827786,0.1139860771365752,0.8568906660453525,0.0,0.0381447370482036,0.1371737921432573,0.0102718110674369,0.0,0.0348649819230862,0.4878635257625181,0.0,CCC(CC)COCCOC(=O)CCCCC(=O)OCCOCC(CC)CC,2,2.092960204,CCC(CC)COCCOC(=O)CCCCC(=O)OCCOCC(CC)CC
6274,0.442748890308233,0.7279044189542144,0.0317860606900374,0.2778253974825275,0.5355700962464929,0.082321893858255,0.0075414047916314,0.0655615233753679,0.3488887464812144,0.3975769669140016,0.1167534800811477,1.0,0.4998471929836779,0.3607417612810014,0.1187242648612601,0.9670172577208588,0.0,0.4127541612807175,0.0288392809037193,0.0,0.8569255585986235,0.0,0.0448756074324289,0.1325370699176713,0.0143216503322576,0.0,0.0348692056255478,0.4878635257243026,0.0,CCCCC(CC)C(=O)OCCOCCOCCOCCOC(=O)C(CC)CCCC,3,1.649899602,CCCCC(CC)C(=O)OCCOCCOCCOCCOC(=O)C(CC)CCCC
7227,0.4422821382947068,0.7346737714977474,0.0227755893822126,0.2664731584698048,0.3683040738074066,0.0371303743192227,0.0074361689652201,0.0225914894434716,0.347285145593885,0.430976900935825,0.0674293429467405,1.0,0.5048191033865701,0.3605857195043028,0.1143505040082547,0.96628318695461,0.0119837555257806,0.5869449617954063,0.0206641403710421,0.0,0.8556555988751576,0.0,0.0169738384989622,0.0626868703191543,0.0345428495674741,0.0,0.0348404474588063,0.4879395227721781,0.0,CCCCC(CC)C(O)C(=O)O,2,1.709668945,CCCCC(CC)C(O)C(=O)O
7091,0.4421583058153491,0.9378658920444656,0.0140659949721886,0.0244085643783174,0.4545732518879513,0.0336788742236962,0.1391439453383319,0.0125568472078431,0.3515986898943982,0.499477084077946,0.029998971518738,0.8480479787030221,0.7746244808521623,0.357454886450993,0.2609054410282682,0.8419626564244315,0.0067472271147498,0.459267750178311,0.0253731075232125,0.0471401377479595,0.8547028991770385,0.0181055276248427,0.0507673882582333,0.0779239633359367,0.0512502846513989,0.0045344860777466,0.2040193806584704,0.4881260792468461,0.0,CCCSP(=O)(OCC)Oc1c(Cl)cc(Cl)cc1Cl,1,3.381682759,CCCSP(=O)(OCC)Oc1c(Cl)cc(Cl)cc1Cl
11159,0.5817057235400822,0.7549225564375633,0.0321423622795383,0.2786659189475934,0.4010196236808668,0.0248148841216949,0.0660244077471647,0.0319710469221207,0.3473173648314715,0.466415124180994,0.0289722050511413,1.0,0.7738215601727425,0.362016942871772,0.211903590232029,0.9741740135511036,0.0109455167136458,0.4232271400402557,0.0291625509599324,0.0302896683678868,0.995201000379786,0.0275407005312072,0.0433852004206903,0.0580893617966634,0.016606469981961,0.0138676231819384,0.2040017830430803,0.4852872591677486,0.2771872249979117,Cc1ncc([N+](=O)[O-])n1CC(O)CCl,2,2.091267704,Cc1ncc([N+](=O)[O-])n1CC(O)CCl
3509,0.4394251216750973,0.9377188983117596,0.008008867950672,0.2437359180433768,0.5327391001731855,0.0126340903972739,0.0111498967880692,0.0113950958760366,0.3490921129487824,0.2880892048891847,0.1359769876845793,1.0,0.4112287848288242,0.3573507291241533,0.1363981050898801,0.9505541946334568,0.0,0.590941139007588,0.0072663924857671,0.0,0.7113035962727423,0.0706185412242019,0.005856858620532,0.340530320913507,0.1137587468944,0.0727186811885238,0.0347353797892101,0.4883121230404593,0.0,C=C1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)C=CC(C)C(C)C,0,4.598417313000001,C=C1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)C=CC(C)C(C)C
11605,0.4401624445208636,0.9356402156507454,0.0153170094419921,0.2540485264483263,0.4087708805925725,0.0360730931208359,0.0083470146384946,0.0386186782718051,0.3415588702710313,0.2979959268056328,0.0197823962175663,1.0,0.493610492413112,0.3596972387048409,0.1234526549726167,0.9620101601625636,0.0,0.4983419232582344,0.0138970205276485,0.0236892679203112,0.8533980448341113,0.0,0.0188299932000203,,,0.0,0.0347676926786845,0.4881906054137559,0.0,C=CCOCC(CC)(CO)COCC=C,2,1.6486164419999998,C=CCOCC(CC)(CO)COCC=C
3284,0.4399656628593356,0.958404449999609,0.011662938696332,0.2384291402031579,0.4281677280488501,0.0243535917590549,0.0094952174580283,0.0247526921573888,0.3525484294463862,0.2774126023437151,0.0783880138405032,1.0,0.4542859076838868,0.3595223125134194,0.1153758234780538,0.961164872682676,0.0,0.4950064081102675,0.0105817065067078,0.0547929050857623,0.8533591123839187,0.1319140024198254,0.0123649015145163,0.0839842346792582,0.0140064392381388,0.1419756824315159,0.0347567449088322,0.4882142843356051,0.0,CC(CO)COC1CC2CCC1(C)C2(C)C,2,1.915309095,CC(CO)COC1CC2CCC1(C)C2(C)C
11221,0.4392084536147762,0.9366339108359572,0.00365407074566,0.0249770277413141,0.3532195314297477,0.0101813103934934,0.6410341204761618,0.0168784322435053,0.3416362037002315,0.3212349657748181,0.0387340756521528,1.0,0.5351123041827937,0.3604376827403632,0.1773622427614667,0.490068899481109,0.0165114494280355,0.4249028326326819,0.0033153140209407,0.0,0.8530413446690076,0.0,0.0206104400946347,,,0.0,0.139939258384981,0.4883780852330903,0.0,C=C[Si](C)(C)O[Si](C)(C)C=C,3,1.3776350730000002,C=C[Si](C)(C)O[Si](C)(C)C=C
10527,0.4428114423383689,0.9378589892146046,0.0177200657178487,0.0307407722709093,0.4077848622037544,0.0448711045117825,0.1357456368276246,0.0250511189983735,0.3516073838757654,0.5697379760986822,0.0307410671113289,0.8461281553279177,0.6387792583667244,0.3599736829583256,0.1494378171937081,0.8493905281747681,0.007764696462892,0.4638983375429352,0.0286884215441532,0.0251673370741379,0.8550525090487624,0.0,0.0391877705964645,,,0.0,0.174501703150823,0.4881070596251257,0.0,CCOP(=O)(O/C=C/CSCC)OCC,0,5.229,CCOP(=O)(OC=CCSCC)OCC
4666,0.596239201203874,0.9378779072368746,0.0458956036342762,0.0212416589039729,0.5244681456929313,0.0570156935878208,0.1429067622555729,0.0403812510996467,0.3488433318825087,0.5151652934601182,0.0295314241124171,0.8365975974634929,0.7684485555595675,0.359168306617376,0.2124624241314909,0.8269887966181683,0.0177048891993663,0.3860230737393345,0.0566907921912321,0.113315833199037,0.8561112698025535,0.0333500714273318,0.0853629733923136,0.0517903911850076,0.0845707877551308,0.0062831682182966,0.1748346697952114,0.4879696284134103,0.1834648772833376,COc1c(OP(=S)(Oc2cnn(C)c(=O)c2OC)OC(C)C)cnn(C)c1=O,1,3.635880663,COc1c(OP(=S)(Oc2cnn(C)c(=O)c2OC)OC(C)C)cnn(C)c1=O
9178,0.5763593240143103,0.7305894742800065,0.0149686256655911,0.2835423522770198,0.439596155792374,0.0,0.0107054081563885,0.0101390340728975,0.3548201999573052,0.340733497329416,0.0379892600421372,1.0,0.527761742575071,0.3574515731573883,0.2133218968271291,0.9510932558769428,0.0,0.5368406024005441,0.0135809342504624,0.1005894384742205,0.7197890595060857,0.0471393751030672,0.0204156527377459,0.1478193896087432,0.056942298091203,0.0343281852003544,0.0177153983791217,0.5351865932017725,0.2260510316966739,Cc1cc(C2CC2)nc(Nc2ccccc2)n1,2,1.808683509,Cc1cc(C2CC2)nc(Nc2ccccc2)n1
8248,0.5749636999416079,0.9363677985325416,0.0777648013618638,0.2525974828771917,0.6060485785099802,0.1320863585747516,0.0115849349966884,0.0772070203584982,0.3471291241166954,0.4663868055485138,0.1142227438294916,1.0,0.6137654629975452,0.357005783125972,0.204640839550758,0.9487901103300648,0.0595435751170961,0.4128679935388841,0.0705554857132594,0.1041198836537742,0.8571489637375925,0.0618796554457175,0.0810531958855184,0.2749941540060427,0.3705126981448834,0.0179133486194238,0.0348937070032307,0.4878630320843251,0.0531248665309262,COC1C(OC(N)=O)C(O)C(Oc2ccc3c(c2C)OC(=O)C(=NC(=O)c2ccc(O)c(CC=C(C)C)c2)C3O)OC1(C)C,2,2.243131633,COC1C(OC(N)=O)C(O)C(Oc2ccc3c(c2C)OC(=O)C(=NC(=O)c2ccc(O)c(CC=C(C)C)c2)C3O)OC1(C)C
1337,0.576327364776055,0.7498659736789696,0.0530137176111958,0.2608329909551404,0.584820181656279,0.0614839660782777,0.0079641793943613,0.056365456591789,0.3488428542469918,0.4543949093941739,0.2360081164209576,1.0,0.542753179466465,0.360162531581399,0.1321062928970973,0.9647510519606758,0.036563305444478,0.5042049500397818,0.0480989924749914,0.0551992202038943,0.8558859135333321,0.0511413374347321,0.0570335566698665,0.1833586653046814,0.097654604480498,0.0238549685437267,0.0348279872744631,0.4879695954717381,0.0984985397971557,CCCCCCCCCCCCCCCCCCCCCC(=O)Nc1ccn(C2OC(CO)C(O)C2O)c(=O)n1,2,2.7526598730000003,CCCCCCCCCCCCCCCCCCCCCC(=O)Nc1ccn(C2OC(CO)C(O)C2O)c(=O)n1
11448,0.5742294668960397,0.7033602173114292,0.0012826857222035,0.2979106792298431,0.4659397575090439,0.0,0.0074271477903783,0.0258805895575799,0.3524240717240955,0.2036380045771223,0.1618995918462795,1.0,0.3910956529291819,0.360900103644674,0.087380679394198,0.9679172148578478,0.0,0.5306659140445487,0.001163772202367,0.0,0.7117725276378406,0.0,0.0065974104996586,,,0.0,0.0175201185269927,0.5355399944115152,0.0591352391535311,CCCCCCCCCCCCCCCCCCN(C)C,2,2.147869746,CCCCCCCCCCCCCCCCCCN(C)C
9350,0.5740623581112827,0.7668163359156025,0.0295651141154813,0.3142663317779947,0.460301270645445,0.0482206709712987,0.0126109624219409,0.0347711700101809,0.3472259450344263,0.4269693041729193,9.134120781371808e-05,1.0,0.6231255579778432,0.3557745229201922,0.2920080604469739,0.942837473850108,0.0241480403366878,0.5326138931334133,0.0268242308866579,0.0722409202016254,0.8560216145884223,0.0375722833088217,0.0305798355176886,0.2202303611441051,0.136079420243553,0.0135137727643548,0.0348488042428979,0.4879007548624652,0.0726576861722614,O=C(O)CN1C(=O)c2cccc3cccc(c23)C1=O,2,2.00899001,O=C(O)CN1C(=O)c2cccc3cccc(c23)C1=O
13001,0.996780544886142,0.93618589483055,0.0304994160612838,0.2756372545282329,0.5254509246202609,0.0770363085014211,0.0109855166271785,0.0386360783754481,0.3490794752618115,0.5053830044461397,0.0563839383909897,1.0,0.7576756219457187,0.3572214390108692,0.2386915212909107,0.949909679741474,0.041094419370555,0.4980860777002609,0.0276719168118388,0.1383234420806718,0.9967874900240806,0.0598257602873964,0.0747111577022626,0.2036247734084509,0.095071754550935,0.0215460906478057,0.0608924540746769,0.4130980295863616,0.2310760824734093,N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F,2,2.1328123480000003,NC(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
3482,0.4422695441684261,0.707940068009363,0.0104119242265286,0.271185327841874,0.3815680310576047,0.0235816948864559,0.1355728597717025,0.0185911286241662,0.3490125383630617,0.4042907436748073,0.0584224106444807,1.0,0.5291084083397591,0.3607714937012054,0.1265216816149429,0.8507841354165836,0.0,0.4114777745253486,0.0233832007327454,0.0,0.8565175750570528,0.0,0.0179208606335664,0.0670695096408717,0.0048356959214902,0.0,0.1744982640587244,0.487954358606561,0.0,CCCCC(CC)COC(=O)CS,1,2.80248689,CCCCC(CC)COC(=O)CS
495,0.4413922866179172,0.4779311584761417,0.0067578534808685,0.4520902546728922,0.0971598494714073,0.0118621935246749,0.0040039470182715,0.0064171610508044,0.3382445661492917,0.3119837533088547,0.0103079165089854,1.0,0.5372881108321136,0.3636047628755995,0.1227423945211071,0.9805367408714286,0.0,0.5320785561499699,0.0061313553995079,0.0,0.8546088593241077,0.0,0.0053280179848159,,,0.0,0.0348049458896689,0.4880213031160423,0.0,CC=O,1,2.837795515,CC=O
7823,0.5749591266365661,0.5224580162664713,0.011651061976682,0.3428062511380906,0.2363822512865371,0.0118621935246749,0.0082069284496315,0.0128246916259237,0.3412537278714761,0.3570601404515083,9.134120781371808e-05,1.0,0.6533954572962782,0.3596914300623833,0.1988123696685885,0.9620329129274682,0.0,0.5560283655192042,0.0105709308381674,0.0,0.8556943664205676,0.0,0.0119094021417303,,,0.0,0.0348054334161067,0.4880190713951763,0.1970257000482219,C=CCN=C=O,1,2.696,C=CCN=C=O
11200,0.6024021470690373,0.7397299965748484,0.0280646885330271,0.2900077131151351,0.4334454818228211,0.0237243870493498,0.0660273077833465,0.0251122435219955,0.3472816127253691,0.4141217639889405,0.0192231771562905,1.0,0.7128944958912459,0.3574489683164524,0.2339746175804865,0.9509290759799328,0.0118604256569319,0.5250026716465142,0.0254629047610495,0.0308318529378149,0.855821456743561,0.0125062767852494,0.0368973602556702,0.0716228082723558,0.057990000852459,0.0060459814369954,0.2040017850880894,0.4879712936920972,0.2169368214720049,CNC(=O)C(N=Nc1ccccc1Cl)C(C)=O,2,1.860233592,CNC(=O)C(N=Nc1ccccc1Cl)C(C)=O
9860,0.5761226238280128,0.7121216356265745,0.025103426433619,0.1184762265843248,0.3555193302593472,0.0363222990127356,0.1356450983660744,0.0362800773555815,0.3524449090172066,0.4611129602295227,9.134120781371808e-05,1.0,0.78646372418495,0.3637459199074632,0.2102043813001032,0.8493934186725635,0.0060386978745332,0.5152173995749911,0.0318636518740683,0.0308318529378149,0.8547112328101382,0.0063445084526332,0.0382890163648771,0.0205318973731757,0.0048356959214902,0.0121673029354414,0.1745016945929935,0.487724745871005,0.2184617784407538,CN=C(O)ON=C1COCS1,0,3.55580243,CN=C(O)ON=C1COCS1
8932,0.4413919788791911,0.7109956411638841,0.0067578534808685,0.3144738218959433,0.3502365945512978,0.0118621935246749,0.0098129792279766,0.0064171610508044,0.3417687874396072,0.3391776970514506,0.0496900265284907,1.0,0.4497614344806672,0.3583709050963088,0.137121464666508,0.955526243458917,0.0,0.5391198915141056,0.0061313553995079,0.0,0.8546102528308294,0.0,0.0056557998619832,0.059901640474699,0.0036267719411177,0.0,0.0348049531364748,0.4880212541498192,0.0,CC(C)=CCCC(C)=CC=O,2,1.4874765580000002,CC(C)=CCCC(C)=CC=O
9580,0.5741332774638457,0.9363793984943202,0.0379817494408044,0.1159547050072172,0.5131451017264645,0.0599401723330797,0.1356454827651732,0.0572802464462035,0.3471997420696886,0.4287612260487924,0.0635058479857055,1.0,0.721573407114583,0.3572164106671447,0.2331541524459612,0.8493476742441187,0.028494342345041,0.3913532845954993,0.043548068461414,0.0427398707829091,0.856046578127673,0.146490390338732,0.0566859254554787,0.1135735933075966,0.1267412922527455,0.1410075789281699,0.2040017909621896,0.4878991648668548,0.10257176526506,Cc1ccc(OCC(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)cc1Cl,2,2.248646677,Cc1ccc(OCC(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)cc1Cl
12834,0.4423392658973655,0.7626682037921059,0.0295334428630812,0.2182750062280007,0.5271698460666886,0.0489925678438977,0.4201485960724136,0.0222672769362872,0.3472376474362997,0.4246471433330823,9.134120781371808e-05,1.0,0.653881489304972,0.3563171110742083,0.4118204870060695,0.8651106701101031,0.0059250464290919,0.5382199659346327,0.02679549577055,0.0,0.855832098691982,0.0434029369765476,0.0464801548081213,0.3575722398412808,0.2905958769516263,0.0151149535924887,0.9999825393886892,0.4879099287404692,0.0,O=C1C(I)=CC(=C(c2cc(I)c(O)c(I)c2)c2ccccc2C(=O)O)C=C1I,2,2.46766729,O=C1C(I)=CC(=C(c2cc(I)c(O)c(I)c2)c2ccccc2C(=O)O)C=C1I
1086,0.1310682308834863,0.5249598980061635,0.0,0.3055220350945137,0.2433605308500427,0.0,0.0089891114174137,6.257541731269304e-05,0.6239233891789068,0.2248385547505094,0.0379892600421372,1.0,0.3719264444114324,0.3590323686106301,0.1243848718152234,0.9587812747024456,0.0,0.6463663212879798,0.0,0.0,0.4558961137239966,0.0,0.0,,,0.0181379443109865,0.0022232502450008,0.7886725712641041,0.0,C1=CCCCC1,2,1.6783641619999998,C1=CCCCC1
11120,0.4410139983911159,0.9378632107532876,0.0109622122369801,0.0212421517052694,0.4087280180393927,0.0335766908642588,0.1429065975317266,0.019590580006277,0.3516006094985477,0.4284502928119545,0.0783880138405032,0.8864582538033918,0.58867884650541,0.3613184750036658,0.1260606731528399,0.8269888427200757,0.006668792743928,0.5352546908498941,0.0249959591242973,0.0,0.8540104123630279,0.0,0.0327102416304587,0.0259059694501715,,0.0,0.174834661051745,0.4882697322620239,0.0,CCCCC(C)OP(=S)(OCC)OCC,1,2.861332962,CCCCC(C)OP(=S)(OCC)OCC
5796,0.5772618298043979,0.9361517541731188,0.0300401829014826,0.2659448459769428,0.4669256876470266,0.0466345050260361,0.0088522061771202,0.0423957341045515,0.3472139544557289,0.4128005239535256,0.0581377397694748,1.0,0.6450693939493106,0.3591616264996739,0.1756766257395273,0.9595454754479412,0.0121067714058457,0.4368381161297497,0.0272552576282753,0.1113496715379793,0.8573876431972068,0.0613683727198798,0.0461085410883854,0.0562520804227516,0.0492522549660833,0.0260167437764918,0.0348680634063082,0.4868972960447325,0.199492564777534,CC(=O)OC1CN(C)C(=O)N1c1cc(C(C)(C)C)no1,2,2.750218254,CC(=O)OC1CN(C)C(=O)N1c1cc(C(C)(C)C)no1
8398,0.3447272804450829,0.7370885223951825,0.0,0.286098797201147,0.4263017738169652,0.0,0.0660677832999561,6.257541731269304e-05,0.3544952102289391,0.3149022921816767,0.0190403006249754,1.0,0.5049650571239144,0.3569691328162147,0.270327222682072,0.9485893440371456,0.0,0.5985263311540355,0.0,0.0698350027504795,0.5781006887036596,0.0231113592555256,0.0116886522829975,0.2016879282172615,0.0484772516451202,0.012091962873991,0.2040105746920938,0.78533933885481,0.0,CC(c1ccc(Cl)cc1)c1ccc(Cl)cc1,2,2.399943558,CC(c1ccc(Cl)cc1)c1ccc(Cl)cc1
477,0.6089655550183444,0.7647437079057877,0.0398978602110097,0.3071677817370392,0.5689824025644884,0.0,0.0119658046480634,0.0539383844398475,0.3527058096081055,0.3930683438002417,0.0576803150518898,1.0,0.5659038610083952,0.3565303748625047,0.2248356724420016,0.9465566433672136,0.0,0.4853831405435339,0.0361990625168369,0.1340304714548231,0.7365051784771637,0.0664131678844984,0.0622308592054365,0.4173640697398782,0.135836931736086,0.0347366035805229,0.0195487674170578,0.5229658383791045,0.3346801059628141,CCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(N2CCCC2)nc2ncnn12,1,3.190859069,CCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(N2CCCC2)nc2ncnn12
11246,0.1362801972315679,0.7115797685121276,0.0,0.3363890916772051,0.176837903189174,0.0,0.0102426038286114,6.257541731269304e-05,0.3548214765646125,0.2515920169566705,0.0197823962175663,1.0,0.3783626748292641,0.3598390666440474,0.1421541392173982,0.9627268396953094,0.0,0.6451113028975575,0.0,0.0,0.5753239179086268,0.0,0.0,0.0258174941318504,,0.0,0.0025332728023918,0.7899640091900075,0.0,CC1=CC1,3,0.858071776,CC1=CC1
4511,0.5748646417237231,0.937882167667272,0.0233140006730141,0.0242828363645171,0.4579128470690854,0.0351207343328839,0.1391549684132388,0.024697681564945,0.3513572095294528,0.452015523193018,0.1050527135947942,0.8600461502947176,0.5995520886438717,0.3609864848857252,0.1280470632589889,0.8417352307974247,0.0066715834648809,0.5451147591835049,0.0337637614266984,0.0591931720508128,0.8541552195280824,0.0,0.0377108445510833,0.0285041298671685,,0.0,0.1745780084422107,0.4881193256333899,0.0615150480916017,CCCCCCCCCCC/C(O)=N/P(=O)(OC)SC,1,3.5097923860000004,CCCCCCCCCCCC(O)=NP(=O)(OC)SC
2562,0.6032577313877738,0.74134948988361,0.0545576911657,0.2581914415852286,0.4345872386165004,0.0860012003153385,0.0065277337743983,0.0772720053869587,0.3524159462151347,0.470160919358342,0.045400550905383,1.0,0.6708863014366713,0.3613585946237183,0.1507226764028891,0.9698078920410887,0.0370361221506175,0.2725430466851898,0.049499829385248,0.0,0.9951950429323574,0.0176028829360802,0.0554710827791443,0.0453969544143255,0.088255949006193,0.0057002059640366,0.0348128417692307,0.4876549829418036,0.1448210798710155,C/[N+]([O-])=N/COC1OC(CO)C(O)C(O)C1O,1,2.97,C[N+]([O-])=NCOC1OC(CO)C(O)C(O)C1O
12557,0.441565107671249,0.7042510488241367,0.0135157069617371,0.280391120865735,0.2924617834393019,0.0237243870493498,0.0070609961258522,0.0127717466842961,0.3415600831135744,0.3197493130030353,0.0292568759261472,1.0,0.5267123638910837,0.3608625387852599,0.1428510199222161,0.967613480803036,0.0,0.532845005565098,0.0122627107990158,0.0561790697707233,0.8547717033602087,0.0,0.0112888178719993,0.0365114503477506,,0.0,0.0348145916146792,0.487971620200609,0.0,CC(CC=O)CC=O,2,2.165358485,CC(CC=O)CC=O
1714,0.5769768749435971,0.7034288614370479,0.0107009244046794,0.4180479703364989,0.2666720494210046,0.0,0.0079854786815433,0.0192645932147105,0.3252442442280606,0.3385385360376204,9.134120781371808e-05,1.0,0.5453926297511543,0.3597792879120058,0.1580780220652434,0.96287209900598,0.0,0.4632287809706798,0.0097088773549325,0.115368114465509,0.7230471446340686,0.0,0.0121844953368416,,,0.0,0.017782925199796,0.5348755755933678,0.3276435712526138,CN(C)C=CC#N,2,2.006981359,CN(C)C=CC#N
12653,0.5911832725413364,0.7264562986775797,0.0196916011797541,0.3766152991424626,0.269368765127937,0.0118621935246749,0.0040433919772886,0.0182218759501888,0.3418016262197811,0.3498135440289417,0.0103079165089854,1.0,0.7146497581567207,0.3635184654971958,0.1614927619408134,0.9802733624385552,0.0,0.5492720294706205,0.0178660584400423,0.0611215213057018,0.8586158861634196,0.0,0.023848083415768,,,0.0,0.0349011491871244,0.4858764275056272,0.3411589495299858,CC(=O)N(C)N=O,0,3.70796597,CC(=O)N(C)N=O
4605,0.4422720981101191,0.9361148725676628,0.0104119242265286,0.2224924499507402,0.3957294484803176,0.0235816948864559,0.2091794533992116,0.0209808010374997,0.3490560699519164,0.4100628603271946,0.0524671298208963,1.0,0.7259638589242094,0.360971844895296,0.2402279027029005,0.9675565519230216,0.0157481720563554,0.4184346635115634,0.0094466694204486,0.0,0.8565488242646684,0.0,0.0346346554055083,,0.0456588129002588,0.0,0.5908965425896249,0.4879543673724413,0.0,CC(C)C(Br)C(=O)OC(C)C(Cl)(Cl)Cl,2,2.434628775,CC(C)C(Br)C(=O)OC(C)C(Cl)(Cl)Cl
12192,0.574695894860737,0.9391393540303192,0.0170589283239969,0.2571101286980116,0.4910205689713031,0.0229536873580589,0.0115662591004078,0.0380466489024928,0.3473173507787156,0.3723696954315646,0.0277726847409654,1.0,0.5094890052262296,0.3568999467148237,0.1698014048734027,0.9483455371754572,0.0053748415262029,0.5184211923512994,0.0154774519135791,0.0280895348853616,0.8556451834273117,0.0089724899003046,0.0186250879038061,0.173748720548875,0.0217606316467063,0.0139625960406593,0.0348051856180041,0.488020609894695,0.1056386467976802,CC[N+](C)(C)CCC(C(N)=O)(c1ccccc1)c1ccccc1,2,2.363053172,CC[N+](C)(C)CCC(C(N)=O)(c1ccccc1)c1ccccc1
6698,0.5815751926359229,0.7404151293495327,0.020732793602407,0.2968638376340218,0.3730324259033545,0.0239002950862021,0.0660272033430504,0.0122266648788392,0.3473342889555692,0.4351887264540638,9.134120781371808e-05,1.0,0.7608014670156391,0.3574363148211803,0.277165670114912,0.9508277871306808,0.0048868076169572,0.3773355364088808,0.0188107253820872,0.0530777646239325,0.995200926973252,0.01366484520812,0.0301506377755579,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.2040017831959862,0.485287448310724,0.1048668414563196,COc1ccc([N+](=O)[O-])cc1Cl,2,2.201309155,COc1ccc([N+](=O)[O-])cc1Cl
4042,0.5747756668878516,0.7630204918510027,0.0570399255725568,0.2519060053361188,0.6238234240616424,0.129342591468273,0.0118542135608534,0.096532527365841,0.3488550957975775,0.546981651627779,0.0656604808865529,1.0,0.5984262092476642,0.356623251674504,0.1976978728470514,0.9470056337928556,0.0359512665773418,0.375146996967532,0.0517519441101991,0.1875131583160574,0.857971580604446,0.0980703701354224,0.0838387398051914,0.475681218450401,0.4352589946498407,0.0526251849196487,0.0349179018048558,0.4877942357439934,0.0575849870225281,CCOC(=O)Oc1c(OC)cc(C(=O)OC2CC3CN4CCc5c([nH]c6cc(OC)ccc56)C4CC3C(C(=O)OC)C2OC)cc1OC,2,2.279878044,CCOC(=O)Oc1c(OC)cc(C(=O)OC2CC3CN4CCc5c([nH]c6cc(OC)ccc56)C4CC3C(C(=O)OC)C2OC)cc1OC
11722,0.1211667126571691,0.7033420263260498,0.0,0.2683031048615449,0.204328640270571,0.0,0.1355727917178074,0.0058780490671669,0.3521601520351288,0.1967791983869914,0.0205244918101572,1.0,0.4516183269953444,0.3613151109616105,0.1069264756462154,0.8507840720535481,0.0,0.7307733658557071,0.0139365313122968,0.0,0.4293673460067151,0.0,0.0055307126113978,0.0129087470659252,,0.0,0.1744982602787231,0.7923079699446376,0.0,CC(C)CS,3,1.099765206,CC(C)CS
6599,0.996981063765179,0.9365247206401942,0.044023040836121,0.2745106680293894,0.5311675252939271,0.0895357024255883,0.0660678885140378,0.015054607720678,0.3468508864263453,0.5145098144553144,0.0183186704856483,1.0,0.9074826778769048,0.357206100985675,0.3628800506052668,0.9498110473785922,0.0657601954252405,0.5253160555503007,0.0399418113898816,0.0536485676304989,0.9972333135493624,0.026608287633871,0.0955251329229981,0.1022831560536855,0.1434785131110482,0.0079827477815825,0.2040105874096974,0.4130334295721151,0.1763784725356549,O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)c([N+](=O)[O-])c1Nc1ncc(C(F)(F)F)cc1Cl,3,1.944248357,O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)c([N+](=O)[O-])c1Nc1ncc(C(F)(F)F)cc1Cl
1211,0.9965237950430434,0.9361866419137468,0.017466695698648,0.2756503921092685,0.500459772417513,0.056168752374829,0.0660858247520576,0.0158771826908366,0.3490939622828894,0.5060110053045037,0.009205005846731,1.0,0.8116758669400547,0.3573584524066719,0.3473284170018609,0.9505048227225892,0.0179597872282629,0.4621530460629315,0.0158474165334674,0.0,0.9966185556496714,0.0611644371093467,0.0557626737043612,0.1576588283093075,0.1066798135441826,0.0232403356096689,0.2040106102418618,0.4131883009455277,0.1128773328526332,O=C(Oc1ccccc1)n1c(C(F)(F)F)nc2cc(Cl)c(Cl)cc21,1,3.193974028,O=C(Oc1ccccc1)n1c(C(F)(F)F)nc2cc(Cl)c(Cl)cc21
7446,0.5732442910556725,0.4913623220961189,0.0103010748431283,0.3201313970680228,0.1572283478293697,0.0,0.005268811828622,0.006678571760182,0.352017521867157,0.1847505773490242,0.0197823962175663,1.0,0.4442833859943725,0.3624693758814318,0.0583940575259331,0.9756717557858804,0.0,0.7539690723944941,0.0093460965140712,0.0,0.4279831882196084,0.0,0.0055000528951301,,,0.0,0.0174246342797912,0.535776707965372,0.2588207073773828,CCCN,1,2.2034739290000003,CCCN
10653,0.5884496693800554,0.7296082573183125,0.0244224945070171,0.3294018544015973,0.4321997618482333,0.0244962839219488,0.0112500815983521,0.0236488222515836,0.3473074436497191,0.4391481098722062,0.0205244918101572,1.0,0.5946710688228142,0.3570157057948434,0.1928493964167429,0.948919449738352,0.0059250464290919,0.5782698037506104,0.0221583664086492,0.0,0.8556595595211821,0.0063445084526332,0.0243178399501539,0.0958924087336256,0.0252452654658065,0.0069812980203296,0.0348385893788657,0.4879527887593139,0.1452358288343999,C/C(=C\c1ccccc1)CN/N=C(\C)C(=O)O,2,2.533,CC(=Cc1ccccc1)CNN=C(C)C(=O)O
11072,0.5747444858634922,0.7438762319066489,0.0273639620736752,0.2980373318240703,0.4039128793239632,0.0227906934468565,0.0660272503218242,0.0110722843636215,0.3473418726673524,0.3969647831923661,0.0095658209163945,1.0,0.7433264142496754,0.3573878031141572,0.2869591029522373,0.9506047236578378,0.0058633814946676,0.3929781681737536,0.0248271403171638,0.0219728006738215,0.8558811586499188,0.0382667196897256,0.0308804680803766,0.1144383826790325,0.0543279092817142,0.0144840929373927,0.2040017839172753,0.4879673043392053,0.1680504378897917,NC(=O)Cc1nc2cc(Cl)ccc2o1,2,2.448438345,NC(=O)Cc1nc2cc(Cl)ccc2o1
7706,0.5740459452579831,0.7274510466849118,0.0049367564678635,0.2684998442522702,0.4140949486354803,0.011719501361781,0.1358647135249329,0.0366482119778771,0.3491784203090976,0.2993395834256606,0.0095658209163945,1.0,0.592107431365075,0.3572499991017399,0.2021766476175354,0.84527057842193,0.0,0.4834120820571941,0.0160054596720604,0.085352973795941,0.8532395744475855,0.0115247779118753,0.0198347489323417,0.101664721492524,0.0072535438822354,0.0169158592662294,0.174512156611192,0.4882403596691933,0.091463449164703,S=C(Cc1ccccc1)N1CCOCC1,0,3.646060469,S=C(Cc1ccccc1)N1CCOCC1
5405,0.4434255538017413,0.9410441023689587,0.0295334428630812,0.0322069491078546,0.4162746552128322,0.0447245990415352,0.1359166127986381,0.0183364193511609,0.3457905388355741,0.462049308228642,0.0073150520623366,1.0,0.6577614684797162,0.3559632995017539,0.2809663292807917,0.8461914602544677,0.0206091759296739,0.5653424345167737,0.0298054991828451,0.0235634225427433,0.8550255605875533,0.023642975032661,0.0298758662253386,0.1363538703092364,0.0575264994862477,0.0105804675147421,0.1745516900408865,0.4879445397493598,0.0,O=S(=O)(O)c1c(O)ccc2ccccc12,2,1.849648012,O=S(=O)(O)c1c(O)ccc2ccccc12
8794,0.4415787754455176,0.7314929806759641,0.0135157069617371,0.3239647790022908,0.4359623303524699,0.0237243870493498,0.0112294526160843,0.011754967018168,0.3489255217018778,0.3575311184610186,0.0095658209163945,1.0,0.5006554970843233,0.3572055488937992,0.2553296238617731,0.949806123296794,0.0,0.5274557763904693,0.0122627107990158,0.048677497658882,0.8558207062336463,0.0103605389184842,0.0117772304819926,0.1849904223561023,0.0426752498792811,0.0139625960406593,0.0348148085824705,0.4879716200554629,0.0,O=C(CC(=O)c1ccccc1)c1ccccc1,2,1.911259291,O=C(CC(=O)c1ccccc1)c1ccccc1
2454,0.5742609268645757,0.939091462594982,0.0719016607612977,0.2488942306750736,0.5523360124602968,0.0987570325603943,0.011618517773133,0.0745086501739948,0.3471673007048304,0.4302966375392448,0.0452273302842094,1.0,0.6336886891466541,0.3568335986983239,0.2158540572947967,0.947927514392266,0.0744116354329642,0.5369677059635655,0.0652358973437976,0.0761597813331232,0.8560087316670363,0.0580818025193059,0.0595935324057961,0.166740365378719,0.3663836139577404,0.0201101714389705,0.0348440616295752,0.4879710466838682,0.0729925394743049,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)C3CC12,2,2.741,CN(C)C1C(O)=C(C(N)=O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)C3CC12
6533,0.6057666540958084,0.7108561861365837,0.0110691027138304,0.3619251062019048,0.3554031574933864,0.0,0.0106763863558315,0.0193747825076058,0.3530569816419748,0.3179924749780297,9.134120781371808e-05,1.0,0.554392055248224,0.3574517727544675,0.1810553597327349,0.9510937645724384,0.0,0.518313965892463,0.010042923079686,0.0616637058756298,0.7428535298029978,0.0063445084526332,0.0197411497729376,0.0392661070671372,,0.0069812980203296,0.0193486346334811,0.5239096130561811,0.3378095345690258,CN(C)N=Nc1ccccc1,1,2.682398397,CN(C)N=Nc1ccccc1
7486,0.579834647318678,0.935193763866846,0.011651061976682,0.1173956439437238,0.2946231170265868,0.0,0.1356642924831562,0.0178011292268265,0.3417722194303862,0.2851962540348649,0.0275291355380874,1.0,0.6367668935378826,0.36128701457422,0.1396631624899221,0.8490084750361496,0.0,0.5831758079715472,0.0196584113072681,0.0207670701090875,0.8585554243181704,0.0,0.0177750292212782,,,0.0,0.1745026036258733,0.4858984908640317,0.143353167749388,CSC(C)(C)CN=O,2,2.254152484,CSC(C)(C)CN=O
3287,0.4422716958491521,0.9352056406998908,0.0104119242265286,0.2657188341826971,0.4228615921750188,0.0235816948864559,0.0109698087713325,0.0117588753081838,0.3491171105395892,0.3900533390913039,0.0674293429467406,1.0,0.4803464095786558,0.3572400879727982,0.1582974839272956,0.9500139077734714,0.0055595223406923,0.4124766805937435,0.0094466694204486,0.0561790697707233,0.8566088360988026,0.0063445084526332,0.0122835515825833,0.0739847022242275,0.0036267719411177,0.0069812980203296,0.0348393157227833,0.4879543359826283,0.0,CCCC(=O)OC(C)(C)Cc1ccccc1,3,1.46797689,CCCC(=O)OC(C)(C)Cc1ccccc1
7201,0.4426056012575692,0.9379587980406208,0.0208238484530572,0.2269103534705705,0.4179810386304377,0.0471633897729119,0.2092159679210236,0.0352481706400794,0.34890771866893,0.4453178819681617,0.0370541652294952,1.0,0.6912628455443109,0.3601815159300209,0.26234210651639,0.9641390684544312,0.0172249343843868,0.4141913484611988,0.0188933388408972,0.1028147646633058,0.8568801382524225,0.0792529530226277,0.0366837859266827,0.090748093934562,0.0338713682756883,0.0421246837511473,0.5909052753813175,0.487863658093969,0.0,O=C1OC(CBr)CC12CC(CBr)OC2=O,3,1.658943254,O=C1OC(CBr)CC12CC(CBr)OC2=O
10448,0.576365793947734,0.7107579390525951,0.0129020764464854,0.3306526673425565,0.2393144360165433,0.0128832962891735,0.0061546196784996,0.0111003665248645,0.352411575021067,0.2608577824045245,0.029998971518738,1.0,0.5734579813760039,0.3615484442302635,0.107887967298992,0.9715139643965776,0.0,0.621398472035031,0.0117059679244266,0.0,0.7288315913464939,0.0,0.0116278969113353,0.0129087470659252,,0.0,0.0347619007780748,0.4877002395293396,0.1894812671319534,CC/C(C)=N/O,2,1.972,CCC(C)=NO
5501,0.4407288597558363,0.7403035243533628,0.00730814149132,0.3275947867168929,0.3765024892077464,0.023439002723562,0.011008992099345,0.0069294591738843,0.341786072786046,0.4550948131297113,0.0095658209163945,1.0,0.5255214080838099,0.3572011657084719,0.22026293573083,0.9497603856279714,0.0,0.4198468537832132,0.0066306280418814,0.0,0.8541638110270344,0.0272792281255062,0.0135139314401095,0.1139989639395201,0.0239506741958061,0.0126407582727362,0.034784334981706,0.4882033879704791,0.0,C=CCc1ccc2c(c1)OCO2,2,1.919984107,C=CCc1ccc2c(c1)OCO2
10272,0.4422546671683485,0.7069648613711399,0.0147667214315406,0.2977003772186468,0.4898935160001327,0.0244962839219488,0.0075883014145525,0.0112589689847476,0.3473314652141669,0.3933896275289641,0.199797510680603,1.0,0.4219174326533594,0.360873202194003,0.1005285666929684,0.9677818103843832,0.0059250464290919,0.5803103726781587,0.013397747885275,0.0280895348853616,0.8556543209065947,0.0,0.0112374341580331,0.0310890789772308,,0.0,0.0348386057697898,0.4879528438892937,0.0,CCCCCCCCCCCCCCCCCCCCCC(=O)O,2,2.231204447,CCCCCCCCCCCCCCCCCCCCCC(=O)O
4967,0.5765321609289822,0.9412667560787088,0.0668738494427838,0.0315685207679244,0.5420320218098534,0.0798521058681622,0.1359128104986837,0.0707729653678643,0.3417294941606777,0.4489804050287341,0.0073150520623366,1.0,0.7503837763569753,0.3572413878042043,0.2275371450270719,0.8463974831201685,0.0266579396314162,0.3930074670438281,0.0636842010739749,0.0616637058756298,0.8561181716643987,0.0233630321466182,0.0891573677590623,0.1200026413002759,0.1073779895029078,0.0083775576243955,0.174549963986605,0.4879140995290856,0.2433966497866931,COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2c(NC=O)cccc2C(=O)N(C)C)n1,2,2.06662599,COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2c(NC=O)cccc2C(=O)N(C)C)n1
1730,0.5815759048314193,0.9378636384372976,0.0280409350937271,0.0212426646771489,0.4342462817987473,0.0457574845886798,0.1429066087990376,0.0189054630195154,0.3473004959538389,0.469114665051865,0.0103079165089854,0.8720421812403933,0.7756424154314542,0.3574391950563292,0.2310070791058948,0.8269887248394004,0.0115556003608853,0.4479340011487915,0.0404913704854438,0.1358335291127908,0.9952013299837068,0.0094099417609976,0.0506257406132093,0.0701061777941832,0.0048356959214902,0.0060459814369954,0.1748346626627484,0.4852853666345111,0.0741432863146516,CCOP(=S)(OC)Oc1ccc([N+](=O)[O-])cc1,0,4.988007897,CCOP(=S)(OC)Oc1ccc([N+](=O)[O-])cc1
9233,0.5736077015432774,0.9363661646304492,0.0299412102377323,0.2688351092961227,0.503125398886869,0.0480779788084048,0.0660275077482511,0.0295084634206814,0.3472255105148301,0.4415147361453203,0.038263808228407,1.0,0.6233555808174476,0.3572392209798798,0.2247289555608467,0.9499752325518136,0.0114845687697843,0.3957850503274713,0.0271654603904383,0.0749432689585523,0.8558777461869277,0.021916218546247,0.0362418048799466,0.2017919430815413,0.0402548676144759,0.012091962873991,0.2040017882093678,0.4879084432579101,0.0502119628635158,CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O,2,2.52427131,CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O
9983,0.5755702181101114,0.939074466661738,0.0325620063738395,0.1172284268835262,0.4458118802845714,0.0371303743192227,0.1356452207231397,0.0395300057025101,0.3490930504751487,0.4472640471227295,0.0669112455575927,1.0,0.6481884650253126,0.3601258722710171,0.164956565057377,0.8493726457984695,0.0113612389009357,0.5781320319229217,0.0386307717174619,0.0229672035916127,0.855666121372268,0.0181218493140371,0.0373117421997097,0.0521044885313981,0.0387730376799495,0.0027206916466479,0.1745016967644141,0.4880063642078761,0.1376707054329875,CCCCSC(C)C1(CC)C(O)=NC(=O)N=C1O,2,2.670236286,CCCCSC(C)C1(CC)C(O)=NC(=O)N=C1O
10197,0.5732479500908723,0.7620657191988461,0.0238167818048654,0.2949010754340326,0.404153370285239,0.0237243870493498,0.0660275927226509,0.011754967018168,0.3488949841541136,0.4036076435372108,9.134120781371808e-05,1.0,0.6957688817111589,0.3568903724625326,0.320212576394952,0.9482039355629048,0.0,0.5355776861116597,0.021608807313087,0.048677497658882,0.8558239573999367,0.0260880415912947,0.0234253539942458,0.1116953048231285,0.1323839235092896,0.0094468459953054,0.2040017839270811,0.4879715003778897,0.07837214220009,NC1=C(Cl)C(=O)c2ccccc2C1=O,2,2.183721911,NC1=C(Cl)C(=O)c2ccccc2C1=O
6851,0.5742764419366113,0.7522061744309488,0.0062194421900671,0.1188463438403281,0.5224908264900021,0.011719501361781,0.1356458414649398,0.0376502145419333,0.3529468155714206,0.3548672616630941,0.0907920253030915,1.0,0.5416322447870676,0.3574138967309305,0.1845689437897468,0.8492501168371483,0.0,0.3808464075840447,0.0147303388947755,0.1244352897764552,0.853718257995477,0.0479279837951044,0.0283195408231539,0.2972575242948344,0.0897694114934914,0.0327824671368452,0.1745017024904864,0.4882401902235647,0.1026662912328569,CC(C)Oc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2,2,2.038646272,CC(C)Oc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2
4313,0.4399138670214171,0.7300099051570195,0.00365407074566,0.2270816020718959,0.4892880056049783,0.011719501361781,0.2091794634430495,0.0121294814454369,0.3524354145228894,0.3069319543262632,0.1227920300130441,1.0,0.4628053248318027,0.3570304210096685,0.1498313110167474,0.9489795546140706,0.0,0.5004682139895147,0.0033153140209407,0.0522213511292172,0.853359212283737,0.0188198835219952,0.0125157071173353,0.211621018863114,0.0349164124699611,0.0217539019827372,0.5908965434957535,0.4882403456268666,0.0,CCCCCCCCOC(CBr)c1ccc(C2CCCC2)cc1,1,3.183438403,CCCCCCCCOC(CBr)c1ccc(C2CCCC2)cc1
661,0.6024183307487447,0.7288432929943559,0.0436984104990201,0.2702050687267757,0.4307559182451556,0.011719501361781,0.1359037075993661,0.0356378070644991,0.3468274133460484,0.3476069073997389,0.0295314241124171,1.0,0.7197939569029619,0.3616542041737565,0.1837258488528431,0.8452308121308597,0.0,0.5002984100434036,0.0627000233472818,0.0289035036829259,0.853359493025238,0.0,0.0550806791513027,0.0347754377451649,0.0252452654658065,0.0,0.1745210516392777,0.4882401440966116,0.4144461212345614,CCOC(C)C(CN=NC(N)=S)=NNC(N)=S,2,1.936373919,CCOC(C)C(CN=NC(N)=S)=NNC(N)=S
8562,0.5755022036409347,0.7126710428631978,0.0096557730754765,0.1184676426308747,0.4018340822884895,0.0,0.1356451692564754,0.0177179472771652,0.3548193369054397,0.3110090421553115,0.0097486974477096,1.0,0.6675011963540384,0.3572711751951557,0.2478381220731805,0.8493950554152631,0.0,0.5397876287289565,0.0178480989924749,0.0757718572032492,0.7164351332406969,0.0188507852378826,0.0259054344400493,0.1065628360158975,0.011514283189158,0.0209478233058452,0.2040017860102969,0.5353030218453274,0.1802154332802989,Clc1ccc(CNC2=NCCS2)cc1,1,3.452422832,Clc1ccc(CNC2=NCCS2)cc1
12497,0.4427877244138838,0.9381365101529676,0.0386943526198064,0.2397907123962936,0.5466184846031384,0.0718023658577546,0.009782060729658,0.0356644401426023,0.3471625754535702,0.4079097346470456,0.1247437686045468,1.0,0.5159195496723784,0.3588702221385005,0.1618111363967527,0.9579688395044726,0.0118500928581839,0.4194201379834523,0.0351071281047394,0.0820684711735597,0.8567503611377899,0.0858063227990809,0.0354497734755185,0.3423124717653094,0.1141756061465519,0.0825553981132793,0.0348703418401236,0.487863596274671,0.0,CC12CCC(=O)CC1CCC1C2CCC2(C)C(C(=O)COC(=O)CCC(=O)O)CCC12,2,2.790945305,CC12CCC(=O)CC1CCC1C2CCC2(C)C(C(=O)COC(=O)CCC(=O)O)CCC12
5390,0.5818590550258811,0.7443468065369169,0.0507808943169896,0.1126516699396521,0.499386285315769,0.036223780973517,0.1358736559404169,0.0210260873391944,0.3468505776344833,0.4381711119176035,9.134120781371808e-05,1.0,0.768252074245638,0.357245065484184,0.3236847914517024,0.8450153647084085,0.0156369967285821,0.5238482862627386,0.0562166627754529,0.1304942780773061,0.9953584076606876,0.0441979173325282,0.0626750975341208,0.1838547096856826,0.0849324431689083,0.0359400407154708,0.1745125553426543,0.485227536951998,0.2126001953528589,O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1ccc([N+](=O)[O-])cc1,2,2.360855855,O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1ccc([N+](=O)[O-])cc1
8324,0.4394238708993525,0.7282945178180462,0.008008867950672,0.284333227265598,0.3717393363096742,0.0126340903972739,0.0109534906956374,0.0052246875684245,0.352667360042751,0.2991792903837196,0.0477382879369879,1.0,0.4530366483505027,0.3572440543730045,0.1525320036737609,0.9500266161206308,0.0,0.6097436831946328,0.0072663924857671,0.0,0.7113062553132956,0.0051802694592421,0.0058617788194964,0.0950079472049856,0.0145070877644708,0.0069812980203296,0.0347353383162578,0.4883122644725469,0.0,CCCCC(O)c1ccccc1,3,1.480540329,CCCCC(O)c1ccccc1
13054,0.4394277679009131,0.7450875663682968,0.008008867950672,0.2883864397062197,0.3401581854073326,0.0126340903972739,0.0110167709938969,0.0052246875684245,0.3529615845228582,0.3307123899084973,0.0292568759261472,1.0,0.4704288945375373,0.3571853172564591,0.168285433908896,0.9497009622998523,0.0,0.613884972548288,0.0072663924857671,0.0,0.7122059895456788,0.0115556796277628,0.0058444222477756,0.0716843065406138,0.0345428495674741,0.0060459814369954,0.0347353877484238,0.4883122341698627,0.0,CC(C)c1ccccc1O,3,0.935500888,CC(C)c1ccccc1O
7696,0.574046278583008,0.7351998128039638,0.0603495714483659,0.2828156049902447,0.4419055516503275,0.0979851356877953,0.0062593675319773,0.0691409943281278,0.3468281038472953,0.4238424719510343,0.0279555612722805,1.0,0.6655409419607988,0.3615812883278424,0.1911886184003335,0.971055798976076,0.0490629067533487,0.5742174222360616,0.0547547637434672,0.0280895348853616,0.8561867523836454,0.0,0.0524489251442395,0.1040821547024796,0.0418783551298739,0.0,0.0348925274121314,0.4878636936440108,0.0759447173067554,O=C(O)CC[C@@H](C(=O)O)N(CC(=O)O)CC(=O)O,2,2.119259189,O=C(O)CCC(C(=O)O)N(CC(=O)O)CC(=O)O
11150,0.576966588300212,0.937864226137782,0.020380450919456,0.0199775808221301,0.4450447416156297,0.0341039619379535,0.1429331335588268,0.0196108391923167,0.3253574854800901,0.4053666502951966,0.0103079165089854,0.8833636681537864,0.7877340021824696,0.3572200693588434,0.2506552875420217,0.8266072983614786,0.0064435405345243,0.3802482237969788,0.0335410642768628,0.0265388823119662,0.8539706664969486,0.0126890169052664,0.0441986540217068,0.0978104636919322,0.0239506741958061,0.0052359735152472,0.2040017905330016,0.4881701830096361,0.0603044489577836,CCOP(=S)(CCl)Oc1ccc(C#N)cc1OC,1,3.634069764,CCOP(=S)(CCl)Oc1ccc(C#N)cc1OC
9466,0.5769656416037863,0.7516019161182733,0.0094182386824758,0.3272610738169053,0.3403972358000341,0.0,0.0114291246516812,6.257541731269304e-05,0.3253632082600818,0.3350527432542404,0.0205244918101572,1.0,0.4850929061857836,0.3567955212112449,0.2195169520555097,0.9478930788151756,0.0,0.5124509954117243,0.0085451051525655,0.0,0.7230991450048583,0.0161929921688284,0.0057358727551946,0.0804629135512144,0.0345428495674741,0.0052359735152472,0.0177824003973934,0.5348788128076214,0.1079671539334176,Cc1cccc(C#N)c1C,2,1.64073975,Cc1cccc(C#N)c1C
12994,0.5942331155934448,0.739610536523751,0.0377838041133039,0.3500580635865206,0.3869645536832792,0.0118621935246749,0.0053219640274511,0.0434267903672634,0.3473239966041846,0.4119596580746884,9.134120781371808e-05,1.0,0.6743729652496688,0.3621185754165872,0.1859434841274499,0.9745844184663592,0.0058633814946676,0.5579374171740287,0.0342809935166394,0.0616637058756298,0.8556455457267228,0.0213732616280705,0.0444897640532941,0.0169152438915214,0.0345428495674741,0.0059515023591838,0.0348051722921744,0.4880205181581614,0.5620167070054259,CN(C)N/N=C1/N=CN=C1C(N)=O,2,1.92868534,CN(C)NN=C1N=CN=C1C(N)=O
8910,0.5769656471374092,0.7395125458799343,0.0094182386824758,0.2969295201047044,0.3209322736647308,0.0,0.0660272086409147,6.257541731269304e-05,0.3253650728594973,0.3488366168605158,9.134120781371808e-05,1.0,0.6131277573541919,0.3572393131515662,0.3385807481668264,0.9499269635983282,0.0,0.5142160072039916,0.0085451051525655,0.0,0.7230987705819808,0.0125062767852494,0.011571508947962,0.0732731466857112,0.0145070877644708,0.0060459814369954,0.2040017818284427,0.5348788242278522,0.1199311504130313,N#Cc1ccccc1Cl,1,2.540825394,N#Cc1ccccc1Cl
2843,0.581845338930499,0.7658727924244113,0.038920010293157,0.281733611081563,0.4645025040047322,0.0243615874488421,0.0112590100672221,0.0161239849026908,0.346850886373729,0.4922711383484917,0.0688218624769675,1.0,0.6450693939493106,0.3569330807139369,0.1756766257395273,0.9486138161398158,0.0097736152339144,0.5251689509152875,0.0353118658070077,0.0773092171141717,0.9953575128117952,0.015400012076323,0.0429579237616568,0.0835266646442773,0.1055262482315027,0.0039269801364354,0.0349775655249198,0.485227540229326,0.1900934443663225,CCC(CC)Nc1c([N+](=O)[O-])cc(C)c(C)c1[N+](=O)[O-],2,2.388490418,CCC(CC)Nc1c([N+](=O)[O-])cc(C)c(C)c1[N+](=O)[O-]
1033,0.4422894372735784,0.7457229894358621,0.0184207921772006,0.3202515899280764,0.422352217634805,0.0362157852837298,0.01093482614442,0.0179377671254238,0.3491424948574611,0.4306867328710342,0.0292568759261472,1.0,0.5253336722149945,0.3572517150709725,0.1871653008175252,0.9499944829074676,0.0059250464290919,0.4152635900657967,0.0167130619062157,0.0,0.8565244207155706,0.0115556796277628,0.0183787427740552,0.1047029858151132,0.0345428495674741,0.0060459814369954,0.0348409061278107,0.4879419950714098,0.0,CCC=CCCOC(=O)c1ccccc1O,2,1.84011477,CCC=CCCOC(=O)c1ccccc1O
3293,0.4399631968150219,0.7055371923564892,0.0049605099071636,0.2790821829896629,0.2164845022024385,0.011719501361781,0.066024282932796,0.0188557893847865,0.3527281159210734,0.3111016267588526,0.0090982735100735,1.0,0.6568006090729647,0.3627466511793292,0.1942849234066195,0.9766841778342136,0.0,0.5094172290692823,0.0045006375603886,0.0,0.8533805959759132,0.0,0.0117208357976712,0.0258174941318504,,0.0,0.204001779362182,0.4882435001101208,0.0,ClCC1CO1,1,2.663063036,ClCC1CO1
2672,0.574475312299169,0.9379284052441093,0.0209069854906074,0.2583150705943091,0.5567009394901922,0.0118621935246749,0.0113279718401529,0.0612357406608487,0.347381453604149,0.3589806076699538,0.0840603439311749,1.0,0.5192377551278816,0.3571690820809484,0.1709947581352871,0.9496679289415216,0.005497857406268,0.4906214497272994,0.0189687685206802,0.1356570251646073,0.8556462294645847,0.0379381622828109,0.0338982512160148,0.2990489603379132,0.0395815102210136,0.0414664306382357,0.0348052180841458,0.4880204364141924,0.1607846092467246,NC(=O)C1(N2CCCCC2)CCN(CCCN2c3ccccc3CCc3ccccc32)CC1,2,2.639232777,NC(=O)C1(N2CCCCC2)CCN(CCCN2c3ccccc3CCc3ccccc32)CC1
3851,0.5815769593156535,0.7517286039581841,0.0410063540450127,0.2660315141169743,0.514163241763718,0.0594868756602268,0.011326684678893,0.0227661499222776,0.3468393525746928,0.4291053338975399,0.0285147803335563,1.0,0.6162297739129403,0.3571544343235155,0.2621352207589064,0.9495787984201668,0.02830027622505,0.4455372607770061,0.0372047915806109,0.1070567009121306,0.9952020162209392,0.0337867379934499,0.0424619490829231,0.2966284567414502,0.1853835809591267,0.0152983287287616,0.0349647904469216,0.4852841363150415,0.0485276125607623,CC(=O)CC(c1ccc([N+](=O)[O-])cc1)C1C(=O)Oc2ccccc2C1=O,2,2.8380631480000003,CC(=O)CC(c1ccc([N+](=O)[O-])cc1)C1C(=O)Oc2ccccc2C1=O
12109,0.4410145387156281,0.93785871835445,0.0109622122369801,0.0212423404075039,0.3966193576880568,0.0335766908642588,0.1429066266590213,0.0379309923968981,0.351588962812508,0.4286627408778872,9.134120781371808e-05,0.8770088939083786,0.8119239339700328,0.3640721593560521,0.2327348095392185,0.8269888558888053,0.006668792743928,0.5372892923861637,0.0249959591242973,0.0771707601892265,0.8539663892618421,0.0,0.0500569534452227,,,0.0,0.2040193724851646,0.4882697505457294,0.0,S=P(OCCCl)(OCCCl)OCCCl,2,2.565558442,S=P(OCCCl)(OCCCl)OCCCl
2831,0.5743131534982371,0.9412017301359292,0.0263188107444723,0.0319750292586428,0.4277607077281241,0.0326887160952503,0.1358610204072202,0.0250031650297016,0.3468160826764813,0.4579174179257874,0.0294397524574623,1.0,0.7182996555006412,0.3572415279996047,0.2238696240064402,0.8478164864823451,0.0219940587057526,0.548384307448213,0.0268888848979005,0.0264315859727644,0.8557383206578627,0.0266483722079988,0.0388037809683464,0.0776942151755383,0.0456588129002588,0.0134969023714203,0.1745504353207009,0.4879331898267559,0.1635268003251845,CC(C)N1C(=O)c2ccccc2NS1(=O)=O,2,2.250391085,CC(C)N1C(=O)c2ccccc2NS1(=O)=O
3481,0.1797125086667168,0.7264550570790609,0.0,0.2187881426389845,0.4412806660966321,0.0,0.2093636113507722,0.0293408837436172,0.3544216981162565,0.2609458732613116,0.0996757058415852,1.0,0.5686047385017109,0.3608121937552206,0.2601471346932295,0.966173146816208,0.0,0.7138125533079697,0.0,0.1267062837825962,0.4432490457923846,0.0,0.0349324589378625,0.1742353111612609,0.0727158774676803,0.0,0.5909402089585365,0.7914745884898939,0.0,BrC1CCC(Br)C(Br)CCC(Br)C(Br)CCC1Br,3,1.807332039,BrC1CCC(Br)C(Br)CCC(Br)C(Br)CCC1Br
10778,0.4422753760616564,0.7069577347932756,0.0184207921772006,0.3177402273967398,0.2911396765264202,0.0362157852837298,0.0051069178101019,0.0246165652660999,0.3473376525079238,0.3997577393951028,0.0197823962175663,1.0,0.5515058630102694,0.3626153781114767,0.1274045559171363,0.9758292462454335,0.0059250464290919,0.4936493406745264,0.0167130619062157,0.0289035036829259,0.8556650415285871,0.0,0.0175607485468358,0.0193631205988878,,0.0,0.0348404635216693,0.4879386593499957,0.0,CCOCCC(=O)O,2,1.391126319,CCOCCC(=O)O
4457,0.4400900699391417,0.7102933454898563,0.00730814149132,0.1186966026140192,0.4070006856803063,0.023439002723562,0.1361201002124239,0.0222809018403106,0.3489075457582026,0.3694740826599195,0.0584224106444807,1.0,0.6073404555731282,0.3619095325044191,0.1806505566819878,0.8423605980975181,0.0,0.3974754564815054,0.0387708554084876,0.0514553895133708,0.85376196036978,0.0,0.0312719108254112,0.0410676566814252,0.0072535438822354,0.0,0.1745384252225489,0.488190537172473,0.0,CCCCOC(=S)SC(=S)OCCCC,2,2.279492579,CCCCOC(=S)SC(=S)OCCCC
3094,0.5737015365963163,0.7596027766422457,0.0151744888061917,0.2878721258318522,0.4246351381091877,0.0235816948864559,0.0660273477919715,0.0133465268276579,0.3489956171413605,0.4638259805848842,0.0394734512273189,1.0,0.6208187732751905,0.3569921904067134,0.1912482265457577,0.9486361239196354,0.006048062309157,0.4642443501298013,0.0137677125051633,0.0308318529378149,0.8566170990677817,0.0160413042753415,0.0244205887774531,0.0686968292754977,0.1022709992106836,0.0045344860777466,0.204001784634261,0.4879539718288463,0.0722366789152489,CNC(=O)Oc1c(C(C)C)ccc(C)c1Cl,1,2.985368984,CNC(=O)Oc1c(C(C)C)ccc(C)c1Cl
7512,0.5752075125158684,0.9423325812435384,0.0394307092381084,0.0312164913179988,0.4849504525105516,0.0453228064925242,0.1359387122852773,0.0362202861747339,0.3468079731484916,0.4400654611199003,0.0073150520623366,1.0,0.7740593237004789,0.3570618295218896,0.2875929126169224,0.8451079863746914,0.015812355888072,0.5302915368139709,0.0489287189526049,0.1058167548077451,0.8557267971817468,0.0299678464790418,0.0579171900354871,0.1228414998959346,0.0962106536458378,0.0234314636173201,0.1745520840261187,0.4879309072984372,0.1745259407885692,CN1C(C(=O)Nc2nccs2)=C(O)c2ccccc2S1(=O)=O,1,3.3945830000000004,CN1C(C(=O)Nc2nccs2)=C(O)c2ccccc2S1(=O)=O
8845,0.4399659062319685,0.727821304946911,0.0049605099071636,0.2694325138333059,0.4617515191488882,0.011719501361781,0.0076227879585826,0.0124033920325368,0.3524240717304349,0.2958337028608618,0.1719231679274001,1.0,0.4006410712667655,0.3607142283918316,0.0981454740524016,0.9670069333521986,0.0,0.5097214754217927,0.0045006375603886,0.0,0.8535078464759368,0.0259013472962105,0.0066019932017457,0.1070741597493202,0.0140064392381388,0.041887788121978,0.0347536749705692,0.4882433784200565,0.0,CCCCCCCCCCC1OC1CCCCC(C)C,3,1.450993472,CCCCCCCCCCC1OC1CCCCC(C)C
4322,0.4426029399919191,0.7501255526506015,0.0208238484530572,0.2728166702118477,0.5220958326181885,0.0471633897729119,0.0111777466983846,0.0254887345313112,0.3488873120480892,0.4367653441738029,0.0992887118491677,1.0,0.4810200257651224,0.3570628335865342,0.1425342559654808,0.9490914753166584,0.0118500928581839,0.4140945273623686,0.0188933388408972,0.0,0.856841913735979,0.0084593446035109,0.0251507544255167,0.2508003209143016,0.0971566869965254,0.0060459814369954,0.0348578536577742,0.4878635238545864,0.0,CCC(COC(=O)c1ccccc1C(=O)OCC(CC)CC(C)C)CC(C)C,3,1.591648783,CCC(COC(=O)c1ccccc1C(=O)OCC(CC)CC(C)C)CC(C)C
6489,0.5746749703272795,0.935196392361298,0.0,0.259488449381955,0.4821985552020462,0.011091493833384,0.0089568923162446,0.0320751692839764,0.3524253187603863,0.3591106588720602,0.1531672077302894,1.0,0.3913591636604492,0.3591371995591212,0.0913497706857344,0.9592940044091686,0.0,0.5183043271974537,0.0,0.0,0.5709095327426108,0.0,0.0071613663248148,,,0.0,0.0175632223924552,0.535433140387011,0.0586084449769023,CCCCCCCCC=CCCCCCCCC[N+](C)(C)CC,2,2.812401255,CCCCCCCCC=CCCCCCCCC[N+](C)(C)CC
2837,0.574748851985089,0.7487681842285557,0.0263821532492725,0.2805882407677441,0.4277629212226271,0.0237243870493498,0.0087509168035657,0.0413769085590404,0.3472789862939289,0.4123661646099926,0.0567447534606533,1.0,0.6160470879424007,0.3591678021594801,0.164160701787299,0.9594009771723664,0.0058633814946676,0.4832377456078364,0.0239363517178211,0.084386735490483,0.8558343687977487,0.0282886979555156,0.0317891532433408,0.094856539227926,0.0668855020008918,0.0150990320813994,0.0348149444916061,0.4879709125202304,0.2374422262259722,CC1CCCC2N(C)C=C(C(N)=O)C(=O)N12,1,2.780640319,CC1CCCC2N(C)C=C(C(N)=O)C(=O)N12
4460,0.5890269495169778,0.7296074197397029,0.0322334171301886,0.3355568484224258,0.4114639432064801,0.0354438884111308,0.010962381861556,0.0185590489769328,0.3472876147819691,0.4150354668638347,0.0103079165089854,1.0,0.6550746187436824,0.3572235089368697,0.204347302695981,0.9498694950856836,0.0058633814946676,0.3913019735083541,0.0292451644187424,0.024338748829441,0.8558477395789967,0.0094099417609976,0.0299009994144919,0.1134703516395087,0.0256924896526316,0.0060459814369954,0.0348180156955886,0.4879711477349392,0.147851188494647,CC(=O)c1ccc(OCC(=O)NN)cc1,2,2.058444797,CC(=O)c1ccc(OCC(=O)NN)cc1
5341,0.574057429949449,0.7584942628392918,0.0264613313802727,0.2614754632054232,0.493434409382236,0.0480779788084048,0.0660255475385171,0.0298532542631259,0.3472703649189901,0.4283102154775808,0.0169409618000623,1.0,0.6525599270436213,0.3572225031862156,0.2656349924811705,0.9499167333453196,0.0172593105416794,0.375506208189218,0.0240081895080907,0.024338748829441,0.8558605834241355,0.0920310452058523,0.0370070321620618,0.2274057565305417,0.1622923162462422,0.0661537561863372,0.2040017869067243,0.4879089340205018,0.0612526446368492,COc1ccccc1C1C(Cl)C(=O)N1c1ccccc1C(=O)O,2,2.140606235,COc1ccccc1C1C(Cl)C(=O)N1c1ccccc1C(=O)O
9088,0.4414381448890994,0.7484473023161458,0.0184207921772006,0.3009053341749735,0.496941686391887,0.0362157852837298,0.0114124295640625,0.0177496815095283,0.3491563194292346,0.3867705501188915,0.0671547947604707,1.0,0.490905335312389,0.3570125283326951,0.1823336137788713,0.9488083432603864,0.0,0.3801700203395213,0.0167130619062157,0.0508776311414073,0.8556616504377127,0.0188451146673621,0.0186241564055708,0.2191613011317223,0.0701041921780055,0.0122172715355769,0.0348085012196299,0.4880052675451997,0.0,CCCCCCCCOc1ccc(C(=O)c2ccccc2)c(O)c1,3,1.5137980480000002,CCCCCCCCOc1ccc(C(=O)c2ccccc2)c(O)c1
4977,0.4429676557320341,0.9590642132678288,0.080389556404521,0.2335226043776991,0.648055253874124,0.1697032454407856,0.0103391403752886,0.1363603195097866,0.3490485628116047,0.4192397076968133,0.2905790280081791,1.0,0.5354722450309853,0.3584146237571941,0.1536431662910423,0.9557097207432168,0.090251624567316,0.4193362661621942,0.0729369084606957,0.1345389845863717,0.8566899122557172,0.1627016176467028,0.0888160631777941,0.4673613999440872,0.3720671752764433,0.1093090759167348,0.0348987399450933,0.4878918369315843,0.0,C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@]5(C)[C@H]6C[C@@H](O)[C@]7(C)[C@@H](C8=CC(=O)OC8)CC[C@]7(O)[C@@H]6CC[C@@H]5C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O,0,4.441296865,CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CC(O)C5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)CC(O)C1O
4913,0.4426365868346666,0.7280450031643863,0.0208238484530572,0.272541705247587,0.4000928043486551,0.0471633897729119,0.007824431579028,0.0265055141974393,0.3488473178906653,0.3971095441299752,0.0379892600421372,1.0,0.5453926297511543,0.3602170728275695,0.1524673386776726,0.9644535955341116,0.0,0.4050087237459492,0.0188933388408972,0.0,0.8568290568302436,0.0084593446035109,0.0238946230045799,0.1109708116364688,0.0349164124699611,0.0181379443109865,0.0348591917794732,0.4878586846280565,0.0,COC(=O)C1CCC(C(=O)OC)CC1,2,1.852522507,COC(=O)C1CCC(C(=O)OC)CC1
424,0.5740570503374636,0.7571081247282488,0.0116946099487321,0.2921887675164661,0.4456394741979711,0.0235816948864559,0.0660245590935918,0.0254609426544557,0.3490203389192704,0.3657035420982849,0.0402155468199098,1.0,0.5914944337606658,0.3570084444683338,0.176014731745627,0.948926803840878,0.0,0.5109909379758684,0.0106104416228156,0.0289035036829259,0.8556631864614488,0.01366484520812,0.0252775141290042,0.137435734853554,0.0479013483916122,0.0052359735152472,0.2040017844109015,0.4880101327397309,0.076714447354451,CCOCN(C(=O)CCl)c1c(C)cccc1CC,2,2.127584801,CCOCN(C(=O)CCl)c1c(C)cccc1CC
11750,0.5740558848338957,0.7399376603155265,0.0332191848611413,0.277318221157327,0.597614295864744,0.0599401723330797,0.007985261811634,0.047111986625405,0.3472107684898941,0.4241387543304837,0.3132065963085677,1.0,0.4751907678898694,0.3609189968084531,0.1162119495736624,0.9680037290696064,0.0179807996880449,0.414434493742152,0.0301395449075986,0.0842686046560849,0.8566832092573831,0.0312858480778306,0.0373223427235736,0.2337940825651073,0.0534730385728846,0.0228461114111884,0.0348634987425884,0.4878636074614404,0.0323989505529916,CCCCCCCCCCCCCCCC(=O)OC1CC(C(=O)O)N(C(=O)CCCCCCCCCCCCCCC)C1,2,2.34438513,CCCCCCCCCCCCCCCC(=O)OC1CC(C(=O)O)N(C(=O)CCCCCCCCCCCCCCC)C1
6994,0.5741181302825316,0.7294134046071463,0.0164571745283952,0.333571877246315,0.4236398116069481,0.0235816948864559,0.0106936082019002,0.0265785195133967,0.3490127535331479,0.4636451400455748,0.0205244918101572,1.0,0.5833268073661662,0.3574383457138988,0.1620913307778862,0.9509900835035096,0.006048062309157,0.4619768196885154,0.0149314847075303,0.1395151075597297,0.8566159148893917,0.0094099417609976,0.0256509276303489,0.0928106571013377,0.017271424783737,0.0060459814369954,0.0348394371557827,0.4879538927702703,0.1557263492592085,CCN(CC)c1cccc(OC(=O)NC)c1,1,3.3878746260000003,CCN(CC)c1cccc(OC(=O)NC)c1
7797,0.6032125197243541,0.7316256551670692,0.0152140778716918,0.3488703587812895,0.4140949486354803,0.0120258360026808,0.0108879500580567,0.0049761633531811,0.3548186811425009,0.4043466629915185,9.134120781371808e-05,1.0,0.5900977026984663,0.3574496114638188,0.2543103262163663,0.951089447973444,0.0,0.281343466395264,0.0138036314002981,0.0754513665946514,0.9951950773609664,0.0115247779118753,0.0197436998846593,0.092464460109048,0.0048356959214902,0.0139625960406593,0.0347623372260089,0.487670222894999,0.1735753747714632,[O-]/[N+](=N/c1ccccc1)c1ccccc1,2,2.505,[O-][N+](=Nc1ccccc1)c1ccccc1
12579,0.4423646181625003,0.7264658675811722,0.0171697777073972,0.222941532700723,0.3509819606924546,0.0354438884111308,0.2091794220463276,0.0240099586621877,0.3472496438910945,0.3904268820416983,0.0363797903231949,1.0,0.6314166640446975,0.3613005159275696,0.1881124133228467,0.9688311456698988,0.0,0.4054764308529457,0.0155780248199565,0.0280895348853616,0.8565719480579365,0.0,0.0231694450473299,0.0456037057445697,0.0190096627068851,0.0,0.5908965420066713,0.487909938570183,0.0,COC(=O)CCC(Br)C(C)=O,2,2.570282129,COC(=O)CCC(Br)C(C)=O
191,0.57471839281236,0.7470876362225803,0.005103030542964,0.3287320655358215,0.4061024372214105,0.0,0.0121620782634273,0.0051008047451051,0.6250923142209784,0.3550032589120674,9.134120781371808e-05,1.0,0.4643473538548384,0.356202069512105,0.2802299268057851,0.9451183975884926,0.0,0.5147893588155463,0.0046299455828738,0.0471268450854866,0.7167951770492222,0.0345351297282807,0.0069302074086339,0.1845379791285144,0.0479013483916122,0.0156043606865354,0.0175687021577026,0.5354239525209646,0.0931773471988026,c1ccc2nc3ccccc3cc2c1,2,1.709323275,c1ccc2nc3ccccc3cc2c1
11066,0.4413979694269603,0.7303554886144598,0.0067578534808685,0.3046907943341532,0.3562520667326625,0.0118621935246749,0.0097431630454525,0.0059087712177403,0.349155218098048,0.3161732138665423,0.0671547947604707,1.0,0.4497614344806672,0.3586982848101814,0.137121464666508,0.9570701776430018,0.0,0.526364034187945,0.0061313553995079,0.0280895348853616,0.8556416068503157,0.0125062767852494,0.0058434619437994,0.0839274626417583,0.0145070877644708,0.0175199088457747,0.0348050369024648,0.4880211999173418,0.0,CCCCCC1=CCCC1=O,2,1.840097536,CCCCCC1=CCCC1=O
10753,0.5890324848574717,0.7417975254926429,0.0371701735980522,0.272221903772406,0.4853164599316754,0.0471633897729119,0.0106910751246105,0.0357205726588902,0.3488539636775749,0.4735403037235672,0.0648267136390072,1.0,0.6424134830036379,0.3574631316107302,0.1948444272580673,0.9510663269122248,0.006048062309157,0.432027898935873,0.0337242506420502,0.1090422417162523,0.8569182231977022,0.0501357432572773,0.0445002732586959,0.1898503870236078,0.0680055989394806,0.0474021139158134,0.0348580057811803,0.4878627442404923,0.1653774601403833,NNC(=O)OC1CC2CCC(C1)N2C(=O)Oc1ccccc1,3,1.609713904,NNC(=O)OC1CC2CCC(C1)N2C(=O)Oc1ccccc1
10533,0.574138129701377,0.936908583020086,0.0197034778994041,0.2613170605939777,0.4887355869113861,0.0362157852837298,0.0118218278267848,0.0369516993069262,0.3491100650405179,0.3874809469367828,0.0359458497956796,1.0,0.562050534588546,0.3567391842316906,0.2131358615375978,0.9475094001842322,0.0053748415262029,0.3803646783647176,0.0178768341085828,0.1030913221778065,0.8556553264124378,0.0888612188164145,0.0253622166868703,0.2481267878233687,0.1254091534639454,0.0458976783767857,0.0348087302435275,0.488004736163686,0.0614571250244449,COc1cc2c3c(c1O)C1(C=CC(=O)C=C1)CC3N(C)CC2,2,2.733,COc1cc2c3c(c1O)C1(C=CC(=O)C=C1)CC3N(C)CC2
38,0.5740907728587652,0.7400202453495115,0.0150636394227914,0.2702390075404305,0.3726062476369844,0.0,0.1358645203107932,0.0052306613833438,0.3473216743606765,0.3401098016411726,9.134120781371808e-05,1.0,0.7771440570131234,0.3574460372581803,0.325448007337443,0.8453268747838102,0.0,0.6220481886160871,0.0251935130475386,0.0219728006738215,0.5981617746765963,0.0161929921688284,0.0295208523478632,0.0797595380646682,0.0380193254137702,0.0052359735152472,0.2040105763102758,0.5356562010784569,0.1909540566574566,NC(=S)Nc1cc(Cl)ccc1Cl,1,2.867491058,NC(=S)Nc1cc(Cl)ccc1Cl
10959,0.5740482852608217,0.9423597374834172,0.060749421009917,0.2309315666981701,0.6200930861464725,0.1319436664118578,0.0110563015734072,0.1356843561747749,0.3471690161418344,0.4222858417935753,0.1189599791075213,1.0,0.5700622889709226,0.3572673614181866,0.1739866771300335,0.9501184104227984,0.087693160018704,0.4175471263012983,0.0551175445843285,0.362903797392239,0.8570433150952453,0.1555859071292178,0.0761711843257078,0.3577935476642074,0.391921129469881,0.1046414402698783,0.0348887636547569,0.4878635080475523,0.0306420308797681,CCN1CC2(COC)C(O)CC(OC)C34C5CC6(O)C(OC)C(O)C(OC(C)=O)(C5C6OC(=O)c5ccccc5)C(C(OC)C23)C14,0,5.034087394,CCN1CC2(COC)C(O)CC(OC)C34C5CC6(O)C(OC)C(O)C(OC(C)=O)(C5C6OC(=O)c5ccccc5)C(C(OC)C23)C14
7873,0.6057481510882885,0.7108914528136399,0.0110691027138304,0.3347213551911341,0.3852231721024978,0.0,0.0106794737652448,0.0183580028414777,0.3524658694710766,0.3181446201337672,0.0205244918101572,1.0,0.529250523474568,0.3574517727514693,0.1625655168210629,0.9510937645456268,0.0,0.5232512059870718,0.010042923079686,0.0572634389105794,0.7428621784521798,0.0063445084526332,0.0203817414834254,0.0426379426898929,,0.0069812980203296,0.019346898188703,0.5239139515044121,0.2951141826846457,CCN(CC)/N=N/c1ccccc1,2,2.533,CCN(CC)N=Nc1ccccc1
1808,0.5763475049443716,0.9412041526908128,0.0401472713236603,0.0315780364066101,0.465328796339734,0.0451801143296303,0.1359127231320023,0.0371681675487482,0.3468986235611103,0.4292987643802186,0.0073150520623366,1.0,0.7390374482875877,0.3574733679330624,0.2389899691413698,0.8463992490882034,0.0099489743934044,0.387346898998738,0.0394353549684811,0.0,0.8550574959164708,0.0148467838686365,0.0516462894473449,0.0967953887400813,0.011514283189158,0.0106088868825269,0.1745499582545447,0.4879621346432893,0.1908416050896711,O=S(=O)(Nc1ncc(OCCO)cn1)c1ccccc1,3,1.567202873,O=S(=O)(Nc1ncc(OCCO)cn1)c1ccccc1
6786,0.5758717849600032,0.7148673976223807,0.010206061085928,0.2979220807124833,0.2987700250050759,0.0,0.0660670523600581,0.0101390340728975,0.3545202965712817,0.3563057934803446,9.134120781371808e-05,1.0,0.7489421799257624,0.3601975195834501,0.3969858718945948,0.9643616517809684,0.0,0.5503999584647616,0.0092598911657477,0.0265388823119662,0.7169011816002654,0.0146520146520146,0.0246968560317342,0.0365114503477506,0.0072535438822354,0.0036275888621972,0.2040105690481224,0.5352341457627883,0.3079504346025574,Clc1cc(Cl)ncn1,2,2.360214613,Clc1cc(Cl)ncn1
13163,0.5741102101968474,0.7304310854188729,0.0285793463845285,0.3262827212295275,0.3523513388111225,0.0237243870493498,0.0094230093468929,0.0121308184724342,0.3472596850583215,0.4031190527448156,0.029998971518738,1.0,0.6331648046779079,0.3585990387326104,0.1530846651045459,0.9566088985185194,0.0118497788694004,0.559418164850361,0.0259298503978017,0.0243809785274503,0.8558274982495818,0.0,0.0233919076191138,0.0387262411977756,0.0239506741958061,0.0,0.0348150215602251,0.4879712275680486,0.2053753532675265,C/C=C(\CC)C(=O)NC(N)=O,2,1.796,CC=C(CC)C(=O)NC(N)=O
10474,0.4399646382107851,0.7404772534247235,0.032035471802688,0.2664121327179011,0.4810349412211138,0.0505363615890956,0.0112722263903813,0.02071102402176,0.3543467884764212,0.3879244479979689,0.0394734512273189,1.0,0.5229617076568743,0.3571980169360751,0.1879551768177849,0.9497304002868552,0.0,0.6201338988030638,0.0290655699430685,0.0,0.713009050778783,0.0323859843376568,0.0233415213464224,0.2463483278194928,0.1015311687921176,0.0104719470304945,0.0347641637940538,0.4882579967420553,0.0,C[C@H](Cc1ccc(O)c(O)c1)[C@H](C)Cc1ccc(O)c(O)c1,2,2.18,CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1
13014,0.574044404024203,0.9377485198582152,0.0092915536728755,0.2622779193897038,0.4845269842821349,0.0126340903972739,0.0114765517814893,0.0300259220425637,0.355566967724045,0.3190472728879264,0.0462540967518062,1.0,0.4852852427849269,0.3569718664672054,0.1796110253599996,0.9486858377597116,0.0055595223406923,0.5403075369966669,0.0084301646881341,0.0286317194552897,0.7122697420807461,0.0153169983529379,0.013313539878093,0.1385285067830079,0.0072535438822354,0.0311697608694625,0.034735395691704,0.4883121368363247,0.0626869307759052,OC(CCN1CCCCC1)(c1ccccc1)c1ccccc1,2,2.377027029,OC(CCN1CCCCC1)(c1ccccc1)c1ccccc1
11690,0.5732470976858195,0.7395709601826661,0.0183099427938003,0.3369887910948085,0.3209050782801613,0.0126340903972739,0.0109697302352327,0.0052246875684245,0.3543451502614699,0.3431913513109332,0.0103079165089854,1.0,0.581879454895872,0.3571900754790374,0.1846760655607588,0.9497661834343432,0.0,0.6170108231724136,0.0166124889998383,0.0514198157113353,0.7122062249738286,0.0179449798006093,0.0116059867233491,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.0347353878421127,0.488312195245223,0.1214835784711333,Cc1ccc(N)cc1O,2,1.534149548,Cc1ccc(N)cc1O
2828,0.5756667209444999,0.9363965584604528,0.014184762168689,0.2679240543642593,0.4646821428839017,0.0126340903972739,0.0111369175283005,0.0184363001023087,0.3541268160704534,0.3704029444503503,0.0286976568648714,1.0,0.5353431444996499,0.3571945460100335,0.1944824886895785,0.9498036064664752,0.005497857406268,0.5263699191978253,0.0128697401267936,0.055712786337184,0.7201919475617009,0.0096665144093944,0.0194196714810446,0.1075232956227417,0.0140064392381388,0.0139625960406593,0.0347355472846823,0.4883116991521598,0.1278726523421159,CN(/C(O)=N/C(C)(C)c1ccccc1)c1ccccc1,3,1.641257309,CN(C(O)=NC(C)(C)c1ccccc1)c1ccccc1
9378,0.1384465994345254,0.5358925984470322,0.0,0.4046804268562723,0.4054099697048289,0.0,0.0107636295873444,6.257541731269304e-05,0.3417738933029378,0.2822326666183106,0.0103079165089854,1.0,0.3873564029143604,0.3576312059469133,0.1809234499130522,0.9519281795835076,0.0,0.6214020891840886,0.0,0.0,0.4692173215494332,0.0,0.0,,,0.0,0.0026621365567683,0.7864294585635354,0.0,C=CC=CC=CC=CC=CC=CC=CC,3,1.422281161,C=CC=CC=CC=CC=CC=CC=CC
13008,0.9956564896469368,0.9596256816899328,0.0399453670896098,0.2340471753359715,0.5419094168061456,0.083436615226478,0.0104481354186395,0.0523551621571364,0.34717419781953,0.400898359093751,0.1226989413118958,1.0,0.5662741102342729,0.3579660933785118,0.1744087515402604,0.9535095843106606,0.0520919799946793,0.4192299346351238,0.0362421651909987,0.1316471404967074,0.9951928208618316,0.1000716468653833,0.041604952042806,0.2310523940104246,0.0707401350211601,0.073875531038659,0.0608287933991878,0.413259444253768,0.0,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,2,2.625819518,CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3(F)C(O)CC21C
4944,0.5740549256896383,0.94234649928556,0.0332191848611413,0.0308251524675218,0.5286128955458398,0.0570423078543052,0.1359644942918156,0.043107260800888,0.3468078828617565,0.4081468263294267,0.0801079025955987,1.0,0.6219906403483967,0.3572240365151428,0.2197634538377619,0.8450160476983605,0.0273795913376335,0.3856804790071974,0.0331495483198936,0.0810600031700924,0.85576283135876,0.0452873765176979,0.0450824917578369,0.2526659163824423,0.1084841805237515,0.03287902078531,0.174549483544098,0.4879290399252781,0.0495628644682,CC1(C)Oc2ccc(S(=O)(=O)c3ccccc3)cc2[C@H](N2CCCC2=O)[C@H]1O,2,2.302638247,CC1(C)Oc2ccc(S(=O)(=O)c3ccccc3)cc2C(N2CCCC2=O)C1O
5731,0.9972752354322384,0.974377817165308,0.0171697777073972,0.0311114750264962,0.50770560974864,0.1400285859072717,0.1359088766706996,0.0627767877541453,0.3466770193786157,0.5853836514723824,0.0844930888907578,1.0,0.780395982204782,0.3619568410047674,0.1798732086320781,0.8463561796839091,0.0393281728016253,0.5483325034595328,0.0185880282322515,0.0302896683678868,0.9972737078883748,0.0,0.0832274434156351,0.0193631205988878,,0.0,0.1745505613755095,0.4130583562620743,0.054062319726571,CC[N+](CC)(CC)C(C)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,2,2.192295,CC[N+](CC)(CC)C(C)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
4261,0.5818351906624828,0.7465276743189831,0.0482234406856826,0.3009054773931731,0.4946067582546718,0.0596627836970791,0.010714306566203,0.0229175435657803,0.3468509028340079,0.5471250680888469,0.0671547947604707,1.0,0.6511384557862059,0.3574150910073177,0.1905806286934748,0.9509160648955948,0.0328806604463,0.4443440791948148,0.0437528061636823,0.0265388823119662,0.9953585884431868,0.0111366982474116,0.0554442025950635,0.1097125743609054,0.0366313342828796,0.0052359735152472,0.0349868511193302,0.4852275401808561,0.1053951889840561,CCCCCCCCOC(=O)Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],1,3.239646715,CCCCCCCCOC(=O)Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
2871,0.4422701110534415,0.7094710976635438,0.0104119242265286,0.2805243300619077,0.3560885043530559,0.0235816948864559,0.0069361141370887,0.0122672651412479,0.3491406342052756,0.391878523289565,0.0761617270627306,1.0,0.4885847442194082,0.361097846315802,0.1268238219964547,0.968843669647286,0.0,0.4121205039818194,0.0094466694204486,0.0280895348853616,0.8565463892366386,0.0125062767852494,0.0124591849971215,0.064841172515822,0.0072535438822354,0.0143049456707405,0.034839276215811,0.4879543946777378,0.0,CCCCCC1CCC(=O)O1,3,1.33738421,CCCCCC1CCC(=O)O1
11969,0.5779075897931374,0.7293447360196093,0.0206971634434569,0.1184623253173922,0.4265332202523457,0.0,0.1356451773861021,0.0277094220504887,0.3252506546709023,0.3760998447834271,0.0097486974477096,1.0,0.7224374636548666,0.3583546697331382,0.2858232796253671,0.8493939480337321,0.0,0.5015049314103106,0.0278658788455666,0.1095404613032501,0.7251543323257912,0.0270964880054891,0.0388640450126049,0.1019744704302748,0.011514283189158,0.0390861965221392,0.2040017869119014,0.5347462728747029,0.3092785572939037,N#CN=C1SCCN1Cc1ccc(Cl)nc1,1,2.808264247,N#CN=C1SCCN1Cc1ccc(Cl)nc1
8938,0.3469173649948913,0.934969698303022,0.0,0.1152615178938279,0.2419520091259402,0.0,0.1357683714405673,0.003221154384254,0.3522354774096073,0.3382458046269909,0.0047019124226046,1.0,0.4877382663668489,0.3673914705454661,0.6580581792205731,0.8504128167524346,0.0031014011011246,0.7434149446542426,0.0090874804691007,0.0480149391908472,0.5703729358865464,0.0,0.0279573361581802,,,0.0,0.2040441086723424,0.8010015527597378,0.0,ClSC(Cl)(Cl)Cl,1,3.351225691,ClSC(Cl)(Cl)Cl
12039,0.5761560693829113,0.7374393255829182,0.0328272531126902,0.2893856506411758,0.3617688768985178,0.0237243870493498,0.0052170621059455,0.0305450962994141,0.3488773427986184,0.4285563656123245,0.0090066018551187,1.0,0.7532234171548576,0.3623387349203441,0.2790845305182951,0.9752735547539644,0.0178468230316647,0.5540983672307473,0.0297839478457642,0.0,0.8558318641341924,0.0413273724860053,0.038567646460914,0.0196170533554805,0.0512502846513989,0.0139484240750365,0.0348149080120741,0.4879705462063179,0.4586673494006839,O=C1N=C2NC=NC(=O)C2N1,2,1.936900492,O=C1N=C2NC=NC(=O)C2N1
10812,0.5749464306609748,0.999993953102556,0.0209109443971575,0.2078814691131303,0.5164044348787737,0.0252681807945478,0.066490227063234,0.0659343902239586,0.3526088304599901,0.4218421664839705,0.0826879847500971,1.0,0.7450505950593793,0.3589420607511849,0.4532783091250625,0.9574350158987858,0.0545420456978674,0.5759609829603058,0.0189723604101937,0.0302896683678868,0.7190432581769258,0.9819559973491176,0.0772127705769312,,,0.8466007264643113,0.204081874769818,0.4882607314672492,0.0491250866713525,C/C(O)=N\C1(O)C2(Cl)C3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)C3(Cl)C1(Cl)C5(Cl)C42Cl,1,3.594003232,CC(O)=NC1(O)C2(Cl)C3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)C3(Cl)C1(Cl)C5(Cl)C42Cl
10969,0.5755143542397885,0.7396035190537745,0.0133098438211365,0.2928140738057952,0.414125754036192,0.011719501361781,0.0660855156450506,0.0258725069857828,0.3543467886282422,0.3624409668676146,9.134120781371808e-05,1.0,0.7116829072475819,0.3574575813772808,0.261396206048099,0.9507407058179528,0.0,0.3890042061815607,0.0120759325443149,0.0551706017672559,0.853599607390056,0.0225375006214616,0.0317576047193854,0.1111680608431357,0.0305022958324329,0.0138395559296488,0.2040106022618427,0.4882402776936411,0.1670461657697771,Clc1ccc(OCC2=NCCN2)cc1Cl,1,3.3893592580000003,Clc1ccc(OCC2=NCCN2)cc1Cl
11943,0.5748007588620669,0.7647240134162665,0.0148023515904907,0.2855810192347376,0.5269562886793325,0.011719501361781,0.0660276025033104,0.0431968337027898,0.3524385645395006,0.3819916975640415,0.0586052871757957,1.0,0.562751355723503,0.3561797178352069,0.1855053083030673,0.94500260531364,0.0,0.3751610419932645,0.0134300748908963,0.0955312317320727,0.853588425443472,0.0396766104569774,0.0330222996949857,0.2861307048320023,0.1492199575758536,0.0135137727643548,0.2040017891861016,0.4882210366940485,0.1398222293723643,CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,2,2.782479139,CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
12607,0.5740443687181995,0.7395014041983242,0.0129456244185355,0.2832234622471022,0.4453438190379788,0.0243535917590549,0.010976319435066,0.0428751284908519,0.3545152339589354,0.3388841241687571,0.0287893285198262,1.0,0.5324531021928368,0.3572169724179641,0.1655854402364043,0.949862227234504,0.0060587090966886,0.3832592274004965,0.0117454787090749,0.0858951583658691,0.8536011613660414,0.0188507852378826,0.0198963649272443,0.1173824156692926,0.0190096627068851,0.0175174246561976,0.034757236963779,0.4882128412210281,0.0762841104404554,Cc1ccccc1OCC(O)CN1CC=CCC1,1,2.8618119280000003,Cc1ccccc1OCC(O)CN1CC=CCC1
1223,0.5740565903737191,0.9380595662428368,0.0381242700766048,0.031267349629971,0.5573026976752493,0.0702819774692243,0.1357457955860648,0.052359155299072,0.3488218360162501,0.5314990094376277,0.0848941111787206,0.7939995213533728,0.6588767998712992,0.3569447637147921,0.1949344972433711,0.8696071449891379,0.0198714678687377,0.4607952253903347,0.038113539627521,0.1087106123700637,0.8566714342747223,0.076109360766799,0.0617150275735435,0.3471642546523775,0.126298244746842,0.0736170322192875,0.2040105902674857,0.4878817649381562,0.0409788475173611,CC12CCC3c4ccc(OC(=O)N(CCCl)CCCl)cc4CCC3C1CCC2OP(=O)(O)O,3,1.983935183,CC12CCC3c4ccc(OC(=O)N(CCCl)CCCl)cc4CCC3C1CCC2OP(=O)(O)O
5866,0.995656616763866,0.9367942876613976,0.0387141471525564,0.2473768776408994,0.5310884094506585,0.0470781377798542,0.011707276929499,0.0418941790322874,0.3472652950476703,0.4606399209601071,0.0565618769293382,1.0,0.661617863954944,0.356543013733036,0.2125858401460433,0.946611643330442,0.0170876751577291,0.3875453528610151,0.0351250875523068,0.1344939781221878,0.9951937247433232,0.1105016472855827,0.0511540494485205,0.2511379705614658,0.2206762333814638,0.1029092064473172,0.060828793535176,0.4132594482485776,0.1407516262808636,CC1COc2c(N3CC(N)C4(CCC4)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23,2,2.0441039030000003,CC1COc2c(N3CC(N)C4(CCC4)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23
7478,0.5969369641267128,0.7522505994684525,0.0369088857657514,0.3142522734260096,0.437348336371017,0.0472701775725571,0.0109051205445719,0.0165249127684712,0.3473407509715507,0.5248345814612919,0.0192231771562905,1.0,0.6758761485561215,0.3572734447024951,0.2213328986153797,0.9501843872334228,0.0058633814946676,0.5557885131191418,0.0334871859341606,0.024338748829441,0.8572842159488954,0.0294445265671178,0.0380324439852366,0.1079794987652641,0.0326348087563877,0.0162275290726652,0.034873545131998,0.4868653789280162,0.2194428702056539,NC(=O)Cc1c(O)on[n+]1Cc1ccccc1,2,1.721291778,NC(=O)Cc1c(O)on[n+]1Cc1ccccc1
591,0.4422132559198135,0.9390067054353852,0.0140659949721886,0.0296157363651077,0.3731523648714655,0.0336788742236962,0.1357858695759606,0.014436951364793,0.3513725780253001,0.4460149179398051,9.134120781371808e-05,0.8612472647702406,0.630833471108872,0.3574732173694083,0.2003456450995075,0.8681884212765708,0.0075394442534882,0.5305405371509359,0.0162856270541118,0.0622072743309023,0.8545928847612383,0.0044862449501523,0.025513451667858,0.0392661070671372,,0.0069812980203296,0.1650809666044929,0.4881204959283605,0.0,COP(=O)(OC)c1ccccc1,1,2.616643528,COP(=O)(OC)c1ccccc1
13071,0.5762813426166888,0.9363663119716142,0.0757022110493081,0.1140730671502391,0.5763288244698151,0.0959851510837449,0.1358802411461045,0.0680190076044803,0.3468516493187812,0.4551201911682037,0.0552915612588634,1.0,0.75096279473424,0.3586771180228596,0.2527820542658081,0.845107938886878,0.0404674510832901,0.2762558850070671,0.0879150877319012,0.1261625479474772,0.9952027039624212,0.1056965565074739,0.0955903428953585,0.1788106473808047,0.2022054802764519,0.1025631050595325,0.1745175894067024,0.4877085592015864,0.2082936971859063,CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)O,3,1.436629303,CC(C)(ON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CSC12)c1csc(N)n1)C(=O)O
4950,0.5741376124783797,0.9379812001867388,0.0092915536728755,0.245590878944579,0.4630787567969778,0.0126340903972739,0.0114346792679181,0.0300259220425637,0.3545115118578812,0.3345846971186528,0.0738437686300031,1.0,0.491265019700595,0.3568929112790465,0.1671470666606193,0.9482896948044354,0.0,0.535698430762909,0.0084301646881341,0.0501208538930757,0.7123105175925164,0.0548624779768068,0.0130937367073248,0.2452570764521492,0.0628104440521866,0.0354681610608245,0.0347354123914668,0.4883121153719061,0.0712145791111747,CN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(O)cc13,2,2.369177049,CN1CCC23CCCCC2C1Cc1ccc(O)cc13
8124,0.3449635554691421,0.7395709601826668,0.0,0.2926004273005841,0.3209050782801613,0.0,0.066121125281134,6.257541731269304e-05,0.3543451502614697,0.3357917419000036,9.134120781371808e-05,1.0,0.5845240895729156,0.357467693123916,0.4130672573220097,0.9506817928958256,0.0,0.629964748878227,0.0,0.0219728006738215,0.5932871594057576,0.0179449798006093,0.0174063856853451,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.2040193750100897,0.7860335266368557,0.0,Clc1ccc(Cl)c(Cl)c1,2,2.312302314,Clc1ccc(Cl)c(Cl)c1
11836,0.5740559964402248,0.7583131356044458,0.0116946099487321,0.1140083808983821,0.4357765224886301,0.0235816948864559,0.1358736069354551,0.0319516551792364,0.3490168481762425,0.3633326274883222,0.039656327758634,1.0,0.6618672656127054,0.3585488475674054,0.188188779154808,0.8450238003122911,0.0,0.4906303543129393,0.0207539376088791,0.0524399714048823,0.8556624945241816,0.023866917440528,0.0314998188055665,0.0756452541762958,0.0708467183398627,0.0470799726716492,0.2040017863090487,0.4880091453115023,0.0806660557945811,COCC(C)N(C(=O)CCl)c1c(C)csc1C,1,2.809152067,COCC(C)N(C(=O)CCl)c1c(C)csc1C
3638,0.4399732480605245,0.7164137461360603,0.011662938696332,0.3310030685166095,0.4144648002069206,0.0243535917590549,0.011048513527025,0.0052246875684245,0.3527255839576369,0.3451009935745064,0.0098403691026644,1.0,0.508849092735647,0.3572624931720465,0.2321231843797125,0.9500776399426516,0.0,0.4115288431652184,0.0105817065067078,0.0,0.8539573655727896,0.0167050473711174,0.0126098447622612,0.1458438076181842,0.017271424783737,0.0130272794573251,0.0347568429626692,0.4882141726830137,0.0,OCc1cccc(Oc2ccccc2)c1,2,2.126612736,OCc1cccc(Oc2ccccc2)c1
4919,0.5770545434381422,0.754207588860759,0.0164730101545952,0.1160751583441914,0.4680934433444232,0.0,0.1357764062003489,0.015533091106279,0.3253642633410512,0.37533511978834,0.0078380805283348,1.0,0.7005141988384174,0.3572473522518196,0.3232068682699683,0.8478523916486874,0.0,0.4985405833304329,0.0331208132037858,0.1243267119766377,0.7231553641316425,0.0397855049107556,0.0392972813169732,0.1733125902553921,0.0654095241471157,0.0768778230665943,0.2040017905998485,0.5348631276993226,0.1855114687594927,N#C/C(=C1/SCC(c2ccccc2Cl)S1)n1ccnc1,2,2.690687897,N#CC(=C1SCC(c2ccccc2Cl)S1)n1ccnc1
11322,0.5769759857653611,0.7051134522846136,0.0107009244046794,0.3189853901068739,0.3145321247483804,0.0,0.0052136786827962,0.0248638098914518,0.3252519428835824,0.2989286517970777,0.029998971518738,1.0,0.4928210976876827,0.3622679764404898,0.1154555917136281,0.9755836293361992,0.0,0.5010582376974226,0.0097088773549325,0.0567212543406513,0.7230279870878382,0.0,0.0126104654290137,,,0.0,0.0177828543782859,0.5348757221285287,0.2637428843303781,CCN(CC)CCC#N,2,2.004159666,CCN(CC)CCC#N
9394,0.5760509779269316,0.7432567409087216,0.0220629862032106,0.117262116743007,0.4808643096091549,0.0356930943030305,0.1356452836569741,0.0353301795494552,0.3489078955945562,0.3590445925779356,0.0960767802759262,1.0,0.5667246645995341,0.3599151146872288,0.1470467583017015,0.8493697977518538,0.0058740282821991,0.4613371164542464,0.0291050807277167,0.0791462733623361,0.8558597976990775,0.0160413042753415,0.0313373154169589,0.1746075489234733,0.0925901242724322,0.0090689721554932,0.1745016985675198,0.4877229091513708,0.0568210798735896,CCCC(=NOCC)C1C(=O)CC(CC(C)SCC)CC1=O,2,2.033540471,CCCC(=NOCC)C1C(=O)CC(CC(C)SCC)CC1=O
1636,0.5744908080014735,0.9356438863973764,0.0104119242265286,0.2530841445866435,0.5297132960239231,0.0346731887198399,0.0085540253280413,0.0437714691748476,0.3491180189567585,0.400760971323764,0.1633837830314612,1.0,0.4518072140553819,0.3601211504150963,0.1087360032592503,0.9640191573717136,0.0,0.4176413314547178,0.0094466694204486,0.0,0.8565209634741499,0.0169186892070219,0.0202768862515764,0.212819230491674,0.0615483608011545,0.036275888621973,0.0348393575255229,0.487954045090854,0.0498242223617254,CCCCCCCC[N+](CC)(CC)CCOC(=O)C(C1CCCC1)C1CCCC1,2,2.532213828,CCCCCCCC[N+](CC)(CC)CCOC(=O)C(C1CCCC1)C1CCCC1
3442,0.4423339529136687,0.7357366323717509,0.0171697777073972,0.2806643896145998,0.4081717506578098,0.0354438884111308,0.0073807154016746,0.0186218507747396,0.3472706283880233,0.4101417685601445,0.0781134656542333,1.0,0.493610492413112,0.3606564112632888,0.1234526549726167,0.9664274141869236,0.0058740282821991,0.4106748413930602,0.0155780248199565,0.0,0.8565798817224366,0.0,0.0178601246743799,0.071859921159337,0.0345428495674741,0.0,0.0348439042907915,0.4879131997257494,0.0,CCCCCCC(C(C)=O)C(=O)OCC,3,1.45597104,CCCCCCC(C(C)=O)C(=O)OCC
4333,0.573599224288033,0.9379721368313588,0.0120707060709831,0.2680844686899582,0.4953189670417828,0.023439002723562,0.0113908718149806,0.0256353847182755,0.619210360071447,0.3500850116124451,0.0549763581790601,1.0,0.521864488778641,0.357034739718046,0.1960131885898464,0.9489873005797052,0.0057442031551818,0.5232298604425276,0.0109516711265961,0.0751090836316465,0.8545305910087811,0.0451032712378734,0.0206420315477873,0.2214578273851057,0.0338713682756883,0.0413504558169176,0.0347841535634416,0.4882023583223619,0.0553180199518134,c1ccc(C2(c3ccccc3)OCC(C3CCCCN3)O2)cc1,1,2.999171248,c1ccc(C2(c3ccccc3)OCC(C3CCCCN3)O2)cc1
10820,0.5737016309681657,0.7600789961488675,0.0231833567568637,0.3186531869425912,0.4273182619194486,0.0362157852837298,0.0123828328005647,0.0185086389787698,0.3490294946137469,0.4638759173668376,9.134120781371808e-05,1.0,0.6141656271755865,0.3559544379511827,0.2394112627986347,0.943681338356065,0.006048062309157,0.4625129313036009,0.0210341049909304,0.0779586980233016,0.8566169315997296,0.023703888406,0.0245323290592013,0.1554943441552492,0.0701041921780055,0.0105804675147421,0.0348410408028592,0.487941582914534,0.072326130893182,CNC(=O)Oc1ccc(O)c2ccccc12,2,2.261360845,CNC(=O)Oc1ccc(O)c2ccccc12
5645,0.5754932788115739,0.9349757867304308,0.0034877966705595,0.2631051487683484,0.5057950356600431,0.0223909827702007,0.0116958994442144,0.0372003718283601,0.3532084372720486,0.4389462370242857,0.0381721365734523,1.0,0.4785401780869626,0.3566571314036187,0.1625136951061876,0.9471953624579944,0.0,0.4416277294120173,0.0031644546613746,0.1587169509723333,0.7156748209403385,0.0541929760109782,0.0215198600509879,0.2035787771587675,0.0391923478606474,0.032195574412324,0.0176339223031883,0.5352590596936052,0.1620285624813703,Cn1cc(CCc2cc[n+](CCC[N+](C)(C)C)cc2)c2ccccc21,1,3.2272579360000004,Cn1cc(CCc2cc[n+](CCC[N+](C)(C)C)cc2)c2ccccc21
10624,0.5760928075879159,0.7289932161254203,0.0315881153625368,0.1184482587605446,0.3993092469805011,0.0356930943030305,0.1356451922407497,0.0363397046548742,0.3488463741590906,0.4818719775317059,0.0192231771562905,1.0,0.761929449584419,0.3622774590680058,0.2014925708389555,0.8493784739737406,0.006048062309157,0.5458986921930925,0.0377471668971462,0.0308318529378149,0.8568885241272738,0.0161929921688284,0.0442396333049551,0.0220629595605014,0.0316580526978606,0.0136034582332398,0.1745016958658105,0.4876654779630491,0.260696901614576,CNC(=O)O/N=C1/SCC(=O)NC1C,0,4.584,CNC(=O)ON=C1SCC(=O)NC1C
8347,0.6030388050266973,0.9409949413592869,0.0976860191215186,0.0322131077595585,0.6175301827009719,0.1071231541553058,0.1359169068654671,0.0450191493719314,0.3455083053670583,0.4571387089713523,0.0073150520623366,1.0,0.7102476324139012,0.3566872427906851,0.2878533090387897,0.8461918332173809,0.0379479875838677,0.5324189024802795,0.0916398771573785,0.0,0.8557447385943373,0.0623619266458413,0.0998679131016453,0.4618007051087931,0.2061410412281495,0.0270983959822321,0.1745517061703528,0.4878455211520143,0.1639066003655063,O=C(O)c1cc(N=Nc2ccc(-c3ccc(N=Nc4c(O)ccc(N=Nc5cc(S(=O)(=O)O)ccc5O)c4O)cc3)cc2)ccc1O,3,1.815943852,O=C(O)c1cc(N=Nc2ccc(-c3ccc(N=Nc4c(O)ccc(N=Nc5cc(S(=O)(=O)O)ccc5O)c4O)cc3)cc2)ccc1O
9535,0.5765185737368868,0.7676643732974725,0.025127179872919,0.2981352877705286,0.4841823765089722,0.0118621935246749,0.0660274357673533,0.0155208807078354,0.3489020469783482,0.4475290783748292,0.0103079165089854,1.0,0.6784983608809271,0.357448722282211,0.2831866674759434,0.9509303638477492,0.0113814297223867,0.4698270774708306,0.0227977227420484,0.0988729712277308,0.8558597880736697,0.0401482029192097,0.0387265233199949,0.196414580523029,0.0911307957288727,0.0138707626295363,0.2040017870000927,0.4879704980320647,0.1795834427358649,Cc1cccc2ncc(C(=O)Nc3ccc(Cl)cc3)c(=O)n12,1,3.0986354210000004,Cc1cccc2ncc(C(=O)Nc3ccc(Cl)cc3)c(=O)n12
492,0.577000809887313,0.7658135239362611,0.0397276272293592,0.316562267462163,0.4853368526128624,0.0244962839219488,0.010502850012154,0.0524162257231296,0.3472908442171432,0.4611478147043056,0.0199652727488814,1.0,0.6692183463153315,0.3575376054936033,0.2071552229419914,0.951441494069409,0.0113135855595567,0.4613939503909082,0.0360446112677573,0.1973779679135139,0.8558546897397736,0.030290268252147,0.0526160308423068,0.1407702918141537,0.0962106536458378,0.0188212848571341,0.0348432488437289,0.487912638314078,0.3019122727423092,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21,3,1.6068426480000002,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21
12384,0.5736069561334716,0.7092957214162084,0.0115204180605316,0.1184926508948787,0.3713391272190062,0.0118621935246749,0.1356451466654669,0.0172818963205623,0.3491460979213217,0.3612804111933584,0.0665955756991949,1.0,0.5759948154353475,0.3607890711058791,0.1405221199821552,0.8493824487483014,0.0,0.5674404336950669,0.0195398789533233,0.0264315859727644,0.8556403491227642,0.0063445084526332,0.018847958407578,0.0612019171418466,0.0072535438822354,0.0222143542724669,0.1745016950301987,0.4880208773288406,0.1044186136927131,CCSC(=O)NC1CCCCC1,2,1.910828491,CCSC(=O)NC1CCCCC1
2256,0.4423346829372987,0.9379378014215936,0.0171697777073972,0.256538550620155,0.4984292494781692,0.0354438884111308,0.0106689763960408,0.0181134609416756,0.3417392484500625,0.399447843251267,0.079130109433094,1.0,0.485779791734247,0.3579694319464158,0.1698533155867069,0.9535355897071564,0.0060587090966886,0.4178614589660809,0.0155780248199565,0.0243809785274503,0.8566082791639252,0.1660461314261944,0.01851439985589,0.1487163869081743,0.1357217662735702,0.1806471968023237,0.0348439485663267,0.4879130940848641,0.0,C=C/C=C\CC1=C(C)[C@@H](OC(=O)[C@@H]2[C@@H](C=C(C)C)C2(C)C)CC1=O,1,3.1014985630000003,C=CC=CCC1=C(C)C(OC(=O)C2C(C=C(C)C)C2(C)C)CC1=O
12553,0.9956564264033718,0.7493007332507428,0.0303529365189334,0.2981315046635132,0.4905508153633034,0.0361305332906722,0.0660274604722439,0.0287385955262343,0.3472990119377708,0.3706757872846419,0.0190403006249754,1.0,0.6858797497137596,0.3569998425679769,0.2440958073595581,0.948817326782174,0.0116281066582162,0.5109260724100715,0.0275390168998401,0.127371552673355,0.9951925678028464,0.0269725124676638,0.0356829311226252,0.2703647727293454,0.0882903002826941,0.0112819549522427,0.2040017874910157,0.4132595544015687,0.1017281273442212,N=C(O)CCCN=C(c1ccc(Cl)cc1)c1cc(F)ccc1O,2,2.394423142,N=C(O)CCCN=C(c1ccc(Cl)cc1)c1cc(F)ccc1O
7574,0.4444635140691977,0.7461510560485171,0.1548724242364259,0.2581548607085214,0.678987940497227,0.2943576635054331,0.0113496958686175,0.2352764095440526,0.3488816474270945,0.4382272447423265,0.2221944812027778,1.0,0.5774564627279082,0.3572964200975378,0.1734483977804875,0.9502843576558664,0.1599945814606541,0.4463877083171435,0.1405147177672814,0.0487619570549006,0.8572358438324885,0.0704115317443209,0.1479144909098998,0.0,0.0,0.0228008238561467,0.0349882298882495,0.4878573596093117,0.0,CC(C=CC=C(C)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)=CC=CC=C(C)C=CC=C(C)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,2,2.490195034,CC(C=CC=C(C)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)=CC=CC=C(C)C=CC=C(C)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
6019,0.1403392854426277,0.7391188472026822,0.0,0.3366433376301566,0.2991212361387174,0.0,0.0112188258394858,6.257541731269304e-05,0.3543465752026088,0.2824195967678687,0.0205244918101572,1.0,0.3862052210496328,0.356989804347367,0.1737439479323756,0.9487910804550762,0.0,0.5817132489816202,0.0,0.0,0.5930475796588881,0.0146520146520146,0.0,0.0554854058182344,0.0145070877644708,0.0060459814369954,0.0027747188946773,0.7854026426831484,0.0,Cc1ccccc1C,2,1.400372555,Cc1ccccc1C
11441,0.5736078934140758,0.7104835023912096,0.0115204180605316,0.1183545898414974,0.2761059578687784,0.0118621935246749,0.1360066797368075,0.0162170919586994,0.3489039719427137,0.3576378236010804,9.134120781371808e-05,1.0,0.8459819464875967,0.3638443329150233,0.3404572386697357,0.8434906025706627,0.0,0.5558607590616014,0.031066252402076,0.0,0.8556413192040936,0.0103605389184842,0.0244971118469406,0.0182557251738753,0.0072535438822354,0.0384763902572476,0.1745255337990516,0.4880209011603308,0.1740119400436256,O=C1CSC(=S)N1,1,2.619344465,O=C1CSC(=S)N1
9972,0.5751729114199515,0.7732374661232215,0.0375423108137532,0.2816815889736123,0.571424529726198,0.0716596736948607,0.066027757689456,0.0417475288453231,0.347206636296099,0.4204507910629892,0.0285147803335563,1.0,0.6121826192602191,0.3566199834395872,0.2540482644125195,0.9469824111607952,0.0177241211403831,0.3751291552056756,0.0340618882563172,0.0947845238820134,0.8566892101115955,0.0710186641172733,0.0496107168250482,0.4283968180034702,0.2217300549513543,0.0387153170064431,0.204001792562262,0.4878636410975134,0.0392556787008026,COc1ccc2c(c1)c(CC(=O)OCC(C(=O)O)c1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1,1,3.557982998,COc1ccc2c(c1)c(CC(=O)OCC(C(=O)O)c1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1
6977,0.4397625166326633,0.9378636744726654,0.00365407074566,0.0145733745752686,0.4340138848363027,0.0111922302880862,0.1437325462935454,0.0129703562241715,0.3514526679072854,0.3212958045894371,0.0379647779658519,0.9183892647904082,0.6618672656127054,0.3574705858365151,0.2132946095495106,0.8231146464209492,0.0054260711863822,0.5221439387645274,0.0274528115515166,0.0703462112408242,0.853146216325419,0.0125062767852494,0.0324402929067495,0.0861622839387105,0.0088235038151023,0.0060459814369954,0.2040017913499239,0.4882764154849011,0.0,CCP(=S)(OCC(C)C)Sc1ccc(Cl)cc1,1,3.726299925,CCP(=S)(OCC(C)C)Sc1ccc(Cl)cc1
2476,0.4426025958763218,0.7330005421014117,0.0208238484530572,0.2753901184921315,0.5219714388440603,0.0471633897729119,0.0111527380498943,0.0254887345313112,0.3488888287430489,0.4280491523460914,0.1167534800811477,1.0,0.4810200257651224,0.3570854463804091,0.1425342559654808,0.949206825761782,0.0,0.4142371439916471,0.0188933388408972,0.0,0.856841074497748,0.0084593446035109,0.0251406744520975,0.2501212148263644,0.0612151041700302,0.0060459814369954,0.0348578509721168,0.4878635274193573,0.0,CCCCC(CC)COC(=O)c1cccc(C(=O)OCC(CC)CCCC)c1,3,1.361,CCCCC(CC)COC(=O)c1cccc(C(=O)OCC(CC)CCCC)c1
5338,0.443406153014743,0.9409843438793044,0.0215245749124091,0.0322158485693004,0.4033104232142476,0.0320905086442613,0.1359166040062016,0.013174307200049,0.3458182109934159,0.4496476772760496,0.0073150520623366,1.0,0.6400242472983365,0.3559688336366952,0.2805293349400025,0.8461936045502091,0.0100431069485116,0.562036980004478,0.0225391066970779,0.0,0.8550250521145146,0.0218107134887634,0.023958675540028,0.1370634694369293,0.0239506741958061,0.0112819549522427,0.1745516894408982,0.4879635240092616,0.0,O=S(=O)(O)c1ccc2ccccc2c1,3,1.318516557,O=S(=O)(O)c1ccc2ccccc2c1
3844,0.5749775096846592,0.752175268936717,0.0061758942180169,0.2980233567592184,0.459537313737165,0.0,0.0660274187494016,0.0261928112029513,0.3545117587894114,0.337208414769975,9.134120781371808e-05,1.0,0.5543853131158842,0.3569987147771346,0.2437665746114303,0.94885099892404,0.0,0.4718313481704391,0.0056033476410265,0.1549948041251773,0.7165017302078037,0.0215224683112627,0.0198721928336304,0.2227512425267703,0.0737783374074686,0.0122172715355769,0.2040017856592419,0.5353589483567772,0.1384702922195949,CN1CCN=C(c2ccccc2)c2cc(Cl)ccc21,2,2.478346808,CN1CCN=C(c2ccccc2)c2cc(Cl)ccc21
7791,0.5741981606657618,0.7446762417429793,0.0484926463310833,0.117969482562999,0.5182647132228266,0.0741180564755516,0.1356642496842891,0.1002624190778854,0.3490719557222644,0.36838941395235,0.1198344012486004,1.0,0.6147584604940018,0.3607750986016766,0.1403546144047343,0.8490453170738953,0.041686283312946,0.5178537179482399,0.0530845351196996,0.0286317194552897,0.8556578689900062,0.0439718113324198,0.0560538582640245,0.1035039379139988,0.2101600550229656,0.0415062550541217,0.174502612235566,0.487995589819006,0.0962176584838413,CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1,2,2.609,CCCC1CC(C(=O)NC(C(C)O)C2OC(SC)C(O)C(O)C2O)N(C)C1
4788,0.5959620194894295,0.9368209994607232,0.0319760882044379,0.2666190217928794,0.5026658955337008,0.0578065053693057,0.0115376793034123,0.0427197226875585,0.352445651541946,0.4237933750356982,0.0182880823436485,1.0,0.6634893583878421,0.3567479549756804,0.2227347940893488,0.9475278017751402,0.0057442031551818,0.3747397883663124,0.0290116916003663,0.0501023048547095,0.8558758275476469,0.0644646508424616,0.053779531385615,0.1453371502422882,0.071686106072974,0.0301854052410011,0.0348236227063608,0.4879827851858611,0.161433456104467,COc1cc(OC)c2oc(C3(Cn4cncn4)OCCO3)cc2c1,2,2.520258139,COc1cc(OC)c2oc(C3(Cn4cncn4)OCCO3)cc2c1
8219,0.5815759878474023,0.9378647541315988,0.0311447178289356,0.0244233536290576,0.4444906487425835,0.0458596679481173,0.1391440278149491,0.0183970731864513,0.3472969943458048,0.4638700394645582,0.0277482026646801,0.8521102972847217,0.7534041766086805,0.3574491753983291,0.2182347991408048,0.8419141739275163,0.011634034731707,0.5243657174238476,0.040868518884359,0.0744943156421498,0.9952013594175704,0.0094099417609976,0.0510603706358633,0.0705551956097089,0.0048356959214902,0.0060459814369954,0.1745771111735193,0.4852852291280235,0.070031427805784,CCOP(=O)(OCC)Sc1ccc([N+](=O)[O-])cc1,0,4.819849711,CCOP(=O)(OCC)Sc1ccc([N+](=O)[O-])cc1
6701,0.5740564082509751,0.9378594644507814,0.0153486806943922,0.0157233170637981,0.4713615841224958,0.0342466541008474,0.1437063242019728,0.032331511142969,0.34908189635461,0.3791137939790747,0.0294397524574623,0.8891737797445982,0.7531193196776101,0.3574482916954943,0.220139862290658,0.8235001632258484,0.0056513233957859,0.5117453382190811,0.0380632531743323,0.1354925943768574,0.8556768793874079,0.0115556796277628,0.0509410409931933,0.1120088015937799,0.0299713482818298,0.0060459814369954,0.2040017930663618,0.4880009420955848,0.0651706017285197,COP(=S)(OC)SCC(=O)N(c1ccc(Cl)cc1)C(C)C,1,2.891740568,COP(=S)(OC)SCC(=O)N(c1ccc(Cl)cc1)C(C)C
1632,0.6089620298891776,0.7641277426294365,0.0465211108691779,0.3129918814326238,0.5408253829986439,0.0,0.0119500921694285,0.0407063917541088,0.349085675344649,0.434285785918925,0.0292568759261472,1.0,0.6233371721231538,0.3565302476542779,0.2569590840542899,0.9465552681451174,0.0,0.4986342694795115,0.0422082936728865,0.0767670325442437,0.8556896199613807,0.0586886574306397,0.0604383685361444,0.3238808884817622,0.135836931736086,0.0231976174669111,0.0348054590898676,0.4880195831149313,0.3418702468861535,CCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)nc2nc[nH]n12,1,3.123230777,CCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)nc2nc[nH]n12
7738,0.4422541033290161,0.7069631744449961,0.0147667214315406,0.3006174629902794,0.4571758178609632,0.0244962839219488,0.0089503886190108,0.0112589689847476,0.3473330410864977,0.3933472386434982,0.1429506324291177,1.0,0.4382598425094776,0.3591371986324101,0.1107966240706933,0.9592939941607144,0.0059250464290919,0.5803163084265914,0.013397747885275,0.0280895348853616,0.8556541720338752,0.0,0.0112374275954221,0.0303714376059328,,0.0,0.0348385873254388,0.4879529012811795,0.0,CCCCCCCC/C=C\CCCCCCCC(=O)O,2,1.751999251,CCCCCCCCC=CCCCCCCCC(=O)O
6997,0.4405566000703038,0.9378568085038662,0.0164373799956452,0.0157233552363759,0.3815725530250108,0.0336484466498584,0.1437065771414855,0.0364856790537057,0.3513572414759942,0.3762699938997125,0.0103079165089854,0.9024690535492802,0.7095430603983429,0.363778524886336,0.1841077523159432,0.8234999513244489,0.0167443155356305,0.2609015230418627,0.0390510227905389,0.0873746114050403,0.9948838340213482,0.0,0.0444123421674324,,,0.0,0.1749165913351401,0.4882161735159829,0.0,CC[S+]([O-])CCSP(=S)(OC)OC,1,3.418894312,CC[S+]([O-])CCSP(=S)(OC)OC
8645,0.4426028863136426,0.7500944744224085,0.0208238484530572,0.3009038422262596,0.5223005790050963,0.0471633897729119,0.0111718997669858,0.0254887345313112,0.3488873103858653,0.436678798490022,0.1342182483131277,1.0,0.4810200257651224,0.357062834172361,0.1425342559654808,0.949091483167954,0.0118500928581839,0.4137637082065341,0.0188933388408972,0.0,0.8568416861434451,0.0084593446035109,0.0251286774836219,0.190210890020887,0.0575264994862477,0.0060459814369954,0.0348578529454447,0.4878635238563668,0.0,CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC,3,1.591648783,CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC
4103,0.4394226079712175,0.9397202216365952,0.008008867950672,0.2396308695602026,0.4779355387684227,0.0126340903972739,0.0109641454111937,0.0119034857091006,0.3524414308619992,0.2793543895429026,0.0978045206639859,1.0,0.4201310802527211,0.3574255639191884,0.1342260167398729,0.950922168472197,0.0,0.5902313357145241,0.0072663924857671,0.0289035036829259,0.711017321465991,0.0438981466768487,0.0057324374153349,0.2020527111243237,0.0562755487149115,0.0275809340492157,0.0347353317359817,0.4883121877862483,0.0,CC(C)C1=CC2=CCC3C(C)(CO)CCCC3(C)C2CC1,2,1.916040138,CC(C)C1=CC2=CCC3C(C)(CO)CCCC3(C)C2CC1
892,0.5769656407788715,0.9349711859152574,0.0094182386824758,0.020733109011107,0.3139881084007939,0.0,0.6409998482890062,0.0061311122012259,0.3252495497783441,0.4015368923325619,0.0279588886434693,1.0,0.7881643959197246,0.3618087795977718,0.3438103553192054,0.490570251175202,0.0059586816922515,0.5004044253526116,0.0085451051525655,0.0280895348853616,0.7230244939594581,0.0,0.0293045465358447,,,0.0,0.204057559151327,0.5348788392954817,0.1182728595559605,N#CCCC[Si](Cl)(Cl)Cl,2,1.854732947,N#CCCC[Si](Cl)(Cl)Cl
3783,0.5741671204876628,0.7554840762758978,0.0115837605653318,0.2800087526475325,0.4503362188033312,0.0,0.0115792077546572,0.0187562033816465,0.3545144272465101,0.3173790466922892,0.0184810815636996,1.0,0.4877382663668489,0.3568528310041339,0.2001225295658383,0.9481592976858644,0.0,0.5405026494555328,0.0105098687164382,0.1080337737127849,0.7118204145473335,0.0328221955932024,0.0130342393210312,0.2297412400402649,0.0823457121221682,0.0192420671606657,0.0175126187664464,0.5355518477872535,0.1363029736266469,CN1Cc2c(N)cccc2C(c2ccccc2)C1,1,2.9506747410000003,CN1Cc2c(N)cccc2C(c2ccccc2)C1
1076,0.4422885231768878,0.7107981977156865,0.0184207921772006,0.3358901779484175,0.3554031574933864,0.0362157852837298,0.0106759604826558,0.0179377671254238,0.3473646441901028,0.4581391769660455,9.134120781371808e-05,1.0,0.5733614279738942,0.357463123946399,0.2254442081869488,0.9510662447119624,0.0059250464290919,0.393428384093595,0.0167130619062157,0.0,0.8556744215771681,0.0063445084526332,0.0178937551891151,0.0621388860868567,0.0048356959214902,0.0069812980203296,0.0348408569192475,0.4879370656638579,0.0,O=C(O)COc1ccccc1,2,2.006177843,O=C(O)COc1ccccc1
8210,0.5770045582205843,0.9379801958661964,0.032031512896138,0.2565614965176346,0.5492772794871595,0.0472699035019176,0.0111623026334922,0.0190579017313425,0.3253544461409096,0.4101325110120864,0.0601811500159323,1.0,0.5640470209513523,0.3572319479398627,0.1991459319608061,0.9499383809588589,0.0119837555257806,0.4115049784521023,0.029061978053555,0.0774155181470235,0.8566024310918516,0.1300514285169265,0.038439964629744,0.240623725164708,0.0925665601997814,0.1457604048811895,0.0348446600001348,0.4877171252487713,0.0729983548029702,CC(C)(C)CON=CC1C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C,1,3.482689725,CC(C)(C)CON=CC1C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C
4298,0.5749185064735023,0.7543110117180793,0.082939092222728,0.1187157694637703,0.5953859123889437,0.0719450580206485,0.1356643494931544,0.0767528799585996,0.3468394659597563,0.4107492657599734,0.0736503026313575,1.0,0.6606774574445204,0.3566594079134209,0.2033685467507598,0.8490495940734534,0.0597399640950152,0.5524609241322016,0.0843375657764766,0.1028968682959475,0.8563551670007554,0.0403563246952364,0.0793597254567524,0.3966900167502094,0.2238228723189876,0.0276498401809351,0.1745026185613712,0.4878898113668227,0.1725994098824121,CSCCC(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(N)=O,2,2.231695272,CSCCC(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(N)=O
6290,0.4422691575763027,0.7078947279509735,0.0104119242265286,0.2859512712426918,0.3332596165212107,0.0235816948864559,0.0065844744015033,0.0127756549743119,0.3491044567910808,0.3895445485632564,0.0496900265284907,1.0,0.4827784193909291,0.361305858918202,0.1098317937321032,0.9698598434966588,0.0,0.4105342309723143,0.0094466694204486,0.0280895348853616,0.8565173409460883,0.0,0.0122341988711383,0.0373124423275891,0.0048356959214902,0.0,0.0348392583172639,0.487954396004176,0.0,CCCC(=O)OCC(C)C,3,1.283946159,CCCC(=O)OCC(C)C
9958,0.5751448370215002,0.7464728448013492,0.0206061085928066,0.2288395176616413,0.3769982769673479,0.0109284999221816,0.2091795069640557,0.0051008047451051,0.354346969453357,0.4080073519871196,9.134120781371808e-05,1.0,0.8365639490612953,0.3573869351073923,0.3671813983252638,0.9502248719649776,0.0,0.4123158708498249,0.0186957849176559,0.0195670613903706,0.8557379412785364,0.0397750538281504,0.031006164588634,0.0785322141342744,0.0668855020008918,0.0131380684921482,0.5908965422470142,0.4880124245219056,0.197393767685497,Nc1nc2cc(Cl)c(Br)cc2o1,1,3.247410317,Nc1nc2cc(Cl)c(Br)cc2o1
11949,0.5737014190509029,0.7205514542005526,0.0151744888061917,0.3248043859504569,0.4125006631091616,0.0235816948864559,0.0111933387925892,0.0133465268276579,0.3490130205887795,0.4635959236059238,0.0394734512273189,1.0,0.5540019670585651,0.3570366365982849,0.1662687204837686,0.9489891917104012,0.006048062309157,0.461908824098696,0.0137677125051633,0.0308318529378149,0.8566156207743033,0.0126890169052664,0.0185573820621168,0.1236983827691108,0.0345428495674741,0.0052359735152472,0.0348394269530486,0.4879539836277168,0.0770735787191142,CCc1cc(CC)cc(OC(=O)NC)c1,2,2.112422751,CCc1cc(CC)cc(OC(=O)NC)c1
5539,0.4422692217457207,0.7078508983779783,0.0104119242265286,0.1180129740644044,0.3323938275555202,0.0235816948864559,0.1356450388836987,0.0244066022740205,0.3417160709950075,0.4122324717439723,0.0103079165089854,1.0,0.592255060923302,0.3596653649649068,0.1639363152919785,0.8493927644088627,0.0,0.4150970000913073,0.0185341498895493,0.0517484490841135,0.856519238303174,0.0,0.0186093704206195,0.0220629595605014,,0.0,0.1745016924199904,0.4879544006923243,0.0,C=CC(=O)OCCSCC,2,1.806825507,C=CC(=O)OCCSCC
10116,0.5911664614180021,0.9398490062633033,0.0482709475642827,0.0316687379271292,0.4073649299574478,0.0326887160952503,0.13592066188472,0.0447236724905093,0.3417899735567926,0.410175878016658,9.134120781371808e-05,1.0,0.8475306196279992,0.3640245685850509,0.1992504518063094,0.8463889123059135,0.0216455713768825,0.5376619817106483,0.0468059122501391,0.0543553061850318,0.8586364108516391,0.0,0.0607800669929974,0.0210798956867775,,0.0,0.2040017858945553,0.4858748673515934,0.3189130645145089,NS(=O)(=O)CCNC(=O)N(CCCl)N=O,0,3.810714613,NS(=O)(=O)CCNC(=O)N(CCCl)N=O
6515,0.4423346829372987,0.9379378014215936,0.0171697777073972,0.256538550620155,0.4984292494781692,0.0354438884111308,0.0106689763960408,0.0181134609416756,0.3417392484500625,0.399447843251267,0.079130109433094,1.0,0.485779791734247,0.3579694319464158,0.1698533155867069,0.9535355897071564,0.0060587090966886,0.4178614589660809,0.0155780248199565,0.0243809785274503,0.8566082791639252,0.1660461314261944,0.01851439985589,0.1487163869081743,0.1357217662735702,0.1806471968023237,0.0348439485663267,0.4879130940848641,0.0,C=CC=CCC1=C(C)C(OC(=O)C2C(C=C(C)C)C2(C)C)CC1=O,2,2.593227892,C=CC=CCC1=C(C)C(OC(=O)C2C(C=C(C)C)C2(C)C)CC1=O
11572,0.4431152426088391,0.7078127092388229,0.0140659949721886,0.3424832554086041,0.2677615743295912,0.0353011962482369,0.0039042908595068,0.0201509285639476,0.3490301966068271,0.5405976915951008,0.0103079165089854,1.0,0.5675981276590575,0.3637457010675066,0.1339315818715771,0.981693085910486,0.0061097272435814,0.4325546133758347,0.0127619834413893,0.0,0.857372143128587,0.0,0.0180395840481365,0.0064543735329626,,0.0,0.034872871868864,0.4878931346424295,0.0,CCOC(=O)OC,3,1.22152209,CCOC(=O)OC
6979,0.9965231147874858,0.9361518284815192,0.0193630119361032,0.2758469564458615,0.4278298645993056,0.045221147885647,0.0660690012831131,0.0153011462240094,0.3530514513518755,0.5012044354833449,0.009205005846731,1.0,0.8860328491400197,0.3573445560293674,0.3718369147927363,0.9503853546376284,0.0176186075316567,0.5766358377148711,0.0175679316104236,0.0,0.9966166922426284,0.0503355446142821,0.0480672900202549,0.042623743686067,0.1100425340609896,0.0135230294167005,0.2040105761394102,0.4131885450295536,0.1602667219631466,Oc1c(Cl)cc2[nH]c(C(F)(F)F)nc2c1Cl,1,3.66958136,Oc1c(Cl)cc2[nH]c(C(F)(F)F)nc2c1Cl
8370,0.5741755878508925,0.9423101149519156,0.025099467527069,0.0312176514717749,0.4132159540485984,0.0208265225705754,0.1359127536797634,0.0271728512532467,0.3467713215629827,0.4184267620313414,0.0073150520623366,1.0,0.8242120705545538,0.3574385730197445,0.2575689816652114,0.8463986149017474,0.0099489743934044,0.5356095933954744,0.0257825829277491,0.0616637058756298,0.8550240767827256,0.017094017094017,0.0427308992589718,0.0730229006955013,0.0479013483916122,0.0045344860777466,0.2040105791199771,0.4879908024297363,0.1553066571992523,CN(C)S(=O)(=O)c1cc(Cl)c(N)cc1Cl,2,1.818594587,CN(C)S(=O)(=O)c1cc(Cl)c(N)cc1Cl
9677,0.4398966640541146,0.9374159420053796,0.00365407074566,0.0172424298713437,0.2419520091259402,0.0111922302880862,0.1430706275647115,0.0072497633910528,0.349328853170587,0.3785479165879482,9.134120781371808e-05,0.8916496082445118,0.9427913527387296,0.3673585787802876,0.3610065613673043,0.8268204902143174,0.0049332703875962,0.5378720428357338,0.0183653310824158,0.0311036371654511,0.8531337709663002,0.0,0.029238952795754,,,0.0,0.2040531799581846,0.4882573952698356,0.0,COP(=S)(Cl)Cl,1,2.884995472,COP(=S)(Cl)Cl
1422,0.5757136963222733,0.7399997162210146,0.0213503830242087,0.3364724895915902,0.4343989169968746,0.0235816948864559,0.0109723201136371,0.0389560752001752,0.3490020336854031,0.4636624011697614,0.0103079165089854,1.0,0.6156119550299857,0.3571933258182061,0.176056462230896,0.9497989571178356,0.006048062309157,0.4619422668810008,0.0193710601461898,0.0924955588134447,0.8566163879254787,0.0144410045370474,0.031820213916537,0.092793783875152,0.0349164124699611,0.0052359735152472,0.034839447738004,0.4879538023102525,0.2149842355332011,CNC(=O)Oc1ccc(N=CN(C)C)c(C)c1,0,4.5142654360000005,CNC(=O)Oc1ccc(N=CN(C)C)c(C)c1
11402,0.4440373005708504,0.9398540134166458,0.0251786456580692,0.0333531982700294,0.4504819337124515,0.0424399056824544,0.1358613074903482,0.0193447155076611,0.345675119391501,0.5125077597137314,0.1162859326748267,1.0,0.5297386394834415,0.3604440679532267,0.1144755252684453,0.8475001335227973,0.0163806072557236,0.5832016425761696,0.0258544207180186,0.0,0.8554735660842806,0.0,0.0303309400407118,0.1005275477776268,0.0140064392381388,0.0,0.1745527680202565,0.487940368516061,0.0,CCCCC(CC)CCC(CC(C)C)OS(=O)(=O)O,2,2.37211187,CCCCC(CC)CCC(CC(C)C)OS(=O)(=O)O
8891,0.4423055280312791,0.7078168313276231,0.0104119242265286,0.2990601333007273,0.4054766471647938,0.0235816948864559,0.0071338730969274,0.013284044807376,0.3490247339994431,0.3896180796333008,0.1050527135947942,1.0,0.449964583414397,0.3609894312832161,0.1043211714441138,0.9683386209751628,0.0,0.4054704720092941,0.0094466694204486,0.0280895348853616,0.8565146203429549,0.0,0.0118539622038805,0.0285041298671685,,0.0,0.034840617425951,0.4879504615755305,0.0,CCCCCCCCCCCC(=O)OC,3,1.331078034,CCCCCCCCCCCC(=O)OC
7821,0.4413917919592425,0.7116536193706394,0.0067578534808685,0.3039141728708484,0.2985561108916494,0.0118621935246749,0.0095252269856109,0.0064171610508044,0.3418443952148315,0.3392417793416846,0.0379892600421372,1.0,0.4803464095786558,0.3585374508202959,0.1582974839272957,0.9562975825578812,0.0,0.5388385558924018,0.0061313553995079,0.0,0.8546115771055153,0.0063445084526332,0.0057356189949836,0.0511884289605477,,0.0157079205457417,0.0348049460655257,0.4880212774957567,0.0,O=CC1=CCCCC1,2,2.021,O=CC1=CCCCC1
8438,0.588236167105199,0.7535501522775716,0.0320988143074882,0.2806714160600662,0.5083400590184676,0.0489925678438977,0.0109298406967981,0.0223297589565691,0.3489249381339627,0.4024253029759791,0.038731355634728,1.0,0.6060363485338055,0.3574350646490141,0.2175171839034843,0.9509684006449254,0.0058740282821991,0.5292513666116603,0.0291230401752841,0.0530777646239325,0.8558388978945319,0.0682641697087463,0.0388145380913523,0.2741792878874634,0.1002854435810855,0.0279481873144141,0.0348197851594418,0.4879708987326774,0.1138244744008811,CCCCC1C(=O)N(c2cccc(O)c2)N(c2cccc(O)c2)C1=O,2,2.531962758,CCCCC1C(=O)N(c2cccc(O)c2)N(c2cccc(O)c2)C1=O
12427,0.5956347957518429,0.7323083093220923,0.0242562204319167,0.3508336535236615,0.4258899680866637,0.0126340903972739,0.0109731905202787,0.0214949924383802,0.354494681007814,0.3819434943410287,0.0205244918101572,1.0,0.6046974941728638,0.3572084936125122,0.2159984851014446,0.9499003063695668,0.0,0.5667637761559516,0.0220075070490831,0.0249095518360074,0.7189649314712931,0.0286992689540778,0.0258734834193571,0.1176128941667526,0.0447012572688559,0.0165831748746287,0.0347355116675312,0.4883116931819208,0.2349422892053054,Cc1ccc(/N=C(\O)c2cc(C)[nH]n2)cc1,2,1.788887221,Cc1ccc(N=C(O)c2cc(C)[nH]n2)cc1
8313,0.5775897871818902,0.7203157651604543,0.0321423622795383,0.1191896578376771,0.4632919875377069,0.023439002723562,0.1356642117499724,0.0624650917981796,0.3524254231374804,0.3693283098980406,0.0266490702941339,1.0,0.6584574965171275,0.3626910961033477,0.1523090195419718,0.8490501378199594,0.0,0.4877538749979409,0.0382500314290332,0.1772777206073336,0.8533854725405916,0.0126890169052664,0.0526777587243373,0.0563325634950746,0.0217606316467063,0.0024334605870882,0.1745026095698215,0.4881716844933754,0.3202629508016902,COCCCNc1nc(NCCCOC)nc(SC)n1,2,2.00016717,COCCCNc1nc(NCCCOC)nc(SC)n1
5870,0.575209473293522,0.9423579787441544,0.041833765513965,0.0312141088334442,0.5271016583994272,0.0562704109817062,0.1359439077974532,0.0370924554399453,0.3467284216216271,0.4474353271126334,0.0379647779658519,1.0,0.7207627694690082,0.3585265605087894,0.2444041700371355,0.8449049413865354,0.027112243843367,0.4495208698410266,0.0511089958872864,0.0579415382563476,0.8567564613035014,0.0464388987442865,0.0648482563364029,0.1202638927993873,0.1192486314362752,0.0511727047306676,0.1745521093191278,0.4878741113414333,0.1381509378673472,CN1C(C(=O)Nc2ccccn2)=C(OC(=O)C(C)(C)C)c2sccc2S1(=O)=O,0,4.147676324,CN1C(C(=O)Nc2ccccn2)=C(OC(=O)C(C)(C)C)c2sccc2S1(=O)=O
12077,0.4392152270167666,0.7042267289127924,0.0091292385043251,0.0572612436443192,0.2393144360165433,0.0112639860736859,0.1356887812011842,0.016295829456371,0.3524658694710766,0.3366167436365491,0.0205244918101572,1.0,0.5548282942990007,0.3637705916151607,0.1184048337169617,0.8488037342982043,0.0110929921398446,0.2608217896893184,0.0082828972180815,0.0,0.99488338979296,0.0,0.0122161308285691,,,0.0,0.1745082470714898,0.4883559480453259,0.0,CC[S+]([O-])CC,3,1.274035173,CC[S+]([O-])CC
2848,0.4421853234252677,0.9378683799443208,0.0140659949721886,0.0244229882044396,0.4560583644852428,0.0336788742236962,0.139144105743579,0.0134201716986649,0.3514881130981099,0.4634936170670884,0.0636943829075009,0.8567350684185582,0.6827928120332428,0.3574705858365968,0.2125436757099982,0.8419140330560507,0.0067472271147498,0.540947735591774,0.0253731075232125,0.07449298885749,0.8546261729778192,0.0188507852378826,0.0389876112844758,0.1078775849741961,0.009937452469845,0.0282603357094624,0.2040017898262321,0.4881231304301787,0.0,COP(=O)(OC1CCCCC1)Sc1ccc(Cl)cc1,1,3.302084593,COP(=O)(OC1CCCCC1)Sc1ccc(Cl)cc1
11433,0.5815796550311425,0.7400922386137561,0.0273797976998752,0.296864584388561,0.3572010455893621,0.012180793724421,0.0660271832757544,0.0050394769050991,0.347340204126931,0.4298200492872948,9.134120781371808e-05,1.0,0.8008122388292049,0.3574202016593798,0.2877874856139376,0.9508393802142068,0.0048868076169572,0.5244633245187987,0.0248415078752177,0.0530777646239325,0.9952007691790408,0.0154168328399009,0.0296474890238665,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.2040017827745781,0.4852884252392524,0.2138201018002814,Nc1ccc([N+](=O)[O-])cc1Cl,3,1.36685666,Nc1ccc([N+](=O)[O-])cc1Cl
10056,0.5761069075677916,0.9389955378176494,0.0251786456580692,0.0205490859164199,0.509670314312501,0.0462153613545281,0.1429097619899765,0.0527063764447742,0.3490596738301834,0.492424804168002,0.0870287263015384,0.87672676389207,0.7090278864655342,0.3607896971568061,0.1683716997097276,0.8270220617151541,0.0126412114032163,0.5347471333141884,0.0560693953054003,0.0572634389105794,0.8568848596300485,0.0051802694592421,0.0725956590677239,0.0567487159051117,0.009937452469845,0.0222143542724669,0.174835357724601,0.487663501334125,0.1517279005448732,CCOP(=S)(OCC)N(SN(C)C(=O)ON=C(C)SC)C1CCCCC1,1,3.6469886,CCOP(=S)(OCC)N(SN(C)C(=O)ON=C(C)SC)C1CCCCC1
898,0.4413982246300088,0.7274275033287786,0.0067578534808685,0.2779411074348646,0.4115547311312507,0.0118621935246749,0.0109754077497301,0.0059087712177403,0.3491438189299159,0.2998764255140536,0.0584224106444807,1.0,0.4429398271853096,0.3572409652107087,0.1545179776172712,0.950018663628822,0.0,0.5207000902976141,0.0061313553995079,0.0539789362881981,0.8556387416151331,0.0063445084526332,0.0058182510399895,0.1390376419276565,0.0239506741958061,0.0069812980203296,0.0348050466543883,0.4880211689008719,0.0,CCCC(=O)C(CC)Cc1ccccc1,2,1.666843324,CCCC(=O)C(CC)Cc1ccccc1
12580,0.4423097006027985,0.9363665334330816,0.0140659949721886,0.2493116035605783,0.4337739292324106,0.0353011962482369,0.0662864100258524,0.0173442634376701,0.3490959709076621,0.4941672641087273,0.0359256642937233,1.0,0.634839410360386,0.3574631235406252,0.2264310147502743,0.9510661767826392,0.0104109521060322,0.4165342996894464,0.0127619834413893,0.0,0.8565609633018472,0.0063445084526332,0.0304686448246401,0.0638102042797562,0.0048356959214902,0.0069812980203296,0.2040149862925412,0.4879380253023624,0.0,CCCCOC(=O)C(Cl)(Cl)Oc1ccccc1,2,2.266618923,CCCCOC(=O)C(Cl)(Cl)Oc1ccccc1
11008,0.3463587613139203,0.7757282650990157,0.0,0.2854699088176834,0.5330353368072642,0.0,0.0664506819640488,6.257541731269304e-05,0.3542882153982734,0.3817464585399389,9.134120781371808e-05,1.0,0.51307472253926,0.3564483496189045,0.5324289440134136,0.9456834822690344,0.0,0.6046174565984341,0.0,0.0973549953177641,0.6154647577569441,0.0525089530611855,0.0646506607699894,0.1552338367987332,0.45550405110315,0.011862330772492,0.2040897324482398,0.7843976979264835,0.0,Clc1cc(Cl)c(-c2c(Cl)c(Cl)c(-c3c(Cl)cc(Cl)c(Cl)c3Cl)c(Cl)c2Cl)cc1Cl,3,1.7847200319999998,Clc1cc(Cl)c(-c2c(Cl)c(Cl)c(-c3c(Cl)cc(Cl)c(Cl)c3Cl)c(Cl)c2Cl)cc1Cl
5479,0.588314558569498,0.7571030696682725,0.0222569726241612,0.2808540505070129,0.4867326658655643,0.0237243870493498,0.0109831512074568,0.0422954117503137,0.3489249381690154,0.404291896760258,0.0394734512273189,1.0,0.6127182829892746,0.3571872679515626,0.194442472758609,0.9498343380945432,0.0058740282821991,0.4928830399362556,0.0201936028447764,0.0616637058756298,0.8558385189893603,0.070519269424905,0.0407302915508984,0.1490298622226044,0.1167411261623289,0.0235256585427586,0.0348149755481546,0.4879708987253138,0.246295785456994,CCCC1C(=O)N2C(N(C)C)=Nc3ccc(C)cc3N2C1=O,2,2.222372482,CCCC1C(=O)N2C(N(C)C)=Nc3ccc(C)cc3N2C1=O
3045,0.4407631489136632,0.7119187215652244,0.0153170094419921,0.2832269513608456,0.4027151209176927,0.0360730931208359,0.010938488689183,0.0311111860808964,0.3527262720748886,0.3331760970056061,0.0278542337071842,1.0,0.5357348881478681,0.357250195792492,0.1834415996734432,0.950063297449994,0.0,0.5185836687597647,0.0138970205276485,0.0280895348853616,0.854054314399926,0.0230804575396381,0.0192360285351034,0.1154131957538122,0.017271424783737,0.0190732608943206,0.0347876505719293,0.4881663426902968,0.0,OCC1COC(Cc2ccccc2)O1,2,2.0527878630000003,OCC1COC(Cc2ccccc2)O1
2237,0.5740454517085787,0.9379344154392852,0.0012826857222035,0.2577989919095461,0.4507158461124867,0.0,0.0110369622335994,0.0182478135485825,0.6192132745129497,0.292217260797123,0.0840603439311749,1.0,0.4326938341173671,0.3571999553494257,0.1498904259658851,0.9498291960466946,0.0,0.5410733007207416,0.001163772202367,0.0242314524902392,0.7128140452431517,0.0179449798006093,0.0074448411859164,0.0759714242132235,,0.0434266579777567,0.0175026945826792,0.5355849466829459,0.0778529507419125,c1ccc(C2(N3CCCCC3)CCCCC2)cc1,1,3.2559761000000003,c1ccc(C2(N3CCCCC3)CCCCC2)cc1
8612,0.576985110273488,0.9364067032646703,0.0248856865733684,0.2662675951535148,0.4857417177551362,0.0118621935246749,0.0117334625020298,0.0105255839290599,0.325356654969867,0.4054965258137286,0.0205244918101572,1.0,0.581879454895872,0.3566233718285692,0.263650587348202,0.9470200938343954,0.0053748415262029,0.4841136646703781,0.0225786174817262,0.1260153332096922,0.8558438695544717,0.0399308083221757,0.0250207544852407,0.2299554034125526,0.0905094303018445,0.0145706438452122,0.0348149990296732,0.4879706430320899,0.1130659298256196,CC1(C)C=C(n2ccccc2=O)c2cc(C#N)ccc2C1=O,1,3.462879947,CC1(C)C=C(n2ccccc2=O)c2cc(C#N)ccc2C1=O
4198,0.5765162947073936,0.7619591238905703,0.025127179872919,0.3195638628377277,0.4377642345096383,0.0118621935246749,0.0093382046354716,0.0221368770507047,0.3489018477201357,0.4464556847081677,0.0197823962175663,1.0,0.6407236650330715,0.358632974201547,0.2184845424240015,0.957184437093202,0.0,0.4747382100786515,0.0227977227420484,0.0828510900923551,0.8558585601465211,0.0240207541251622,0.0326140669433406,0.1163896431911251,0.0456588129002588,0.0085492743026778,0.0348151199334476,0.4879704980359409,0.2300397400641027,CCCNC(=O)c1cnc2ccccn2c1=O,1,2.966151123,CCCNC(=O)c1cnc2ccccn2c1=O
5613,0.573600963371981,0.9351948794075616,0.0084166353253231,0.2654119733609421,0.2768765414702917,0.011719501361781,0.0065903371609686,0.0191446721934949,0.3544871762424448,0.2838813944641007,0.0286976568648714,1.0,0.5497830463647148,0.3612301593032074,0.1057015437733154,0.9696347588247086,0.0,0.5130468743609358,0.0076363571056554,0.0242314524902392,0.8532398551339861,0.0109890109890109,0.0129492529440161,,,0.0222143542724669,0.034752562466814,0.4882404435864347,0.1737447471723562,CC1(C)COCN1,2,1.989182837,CC1(C)COCN1
3205,0.4422695861910068,0.7078267033988216,0.0104119242265286,0.3015740213424904,0.3803231940170772,0.0235816948864559,0.0068381866680907,0.0127756549743119,0.3491196622671904,0.3895778170676678,0.0868458497702233,1.0,0.4605344185908996,0.3611647807071931,0.105958613495402,0.9691697978354484,0.0,0.4102301754450151,0.0094466694204486,0.0280895348853616,0.8565175099737311,0.0,0.0122991848382694,0.036269252916066,,0.0,0.0348392725220661,0.4879543525735169,0.0,CCCCCCCC(=O)OCCC,3,1.395139936,CCCCCCCC(=O)OCCC
13326,0.5742473498437197,0.7286718884014969,0.0185831073457511,0.2832795917905913,0.4368460807199833,0.0252681807945478,0.0106851507915777,0.0612692333277024,0.3526110815986291,0.3069354809266821,0.0090982735100735,1.0,0.5708904211081359,0.3574511392118876,0.1566327979698086,0.9510923834491009,0.0060587090966886,0.4758840234416917,0.0168603293762683,0.1680395306758176,0.7129242573041852,0.0145902112202397,0.0262253364859692,0.0918161156091961,0.0024178479607451,0.0178640646069215,0.0347452203575942,0.4882590152122926,0.1638896052232326,OC[C@H](O)CN1CCN(c2ccccc2)CC1,2,2.59,OCC(O)CN1CCN(c2ccccc2)CC1
10329,0.4422714545926718,0.7343238417869572,0.0104119242265286,0.2589779363191515,0.4648232671095151,0.0235816948864559,0.0109648558829783,0.0122672651412479,0.3491050386676469,0.3980967299987928,0.0776459182479123,1.0,0.4643473538548384,0.3572493958216957,0.1547880611642745,0.950056741232864,0.0,0.4126586983061491,0.0094466694204486,0.0,0.8565475711142618,0.0200093536607532,0.0126422958721173,0.1914935035537421,0.0763624464039755,0.0217908675353076,0.0348393203437065,0.487954264583652,0.0,CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)Cc1ccccc1,3,1.739420433,CC1CCC(C(C)C)C(OC(=O)Cc2ccccc2)C1
789,0.4413976510331194,0.7078140150284686,0.0067578534808685,0.3048808606561702,0.3133655797735309,0.0118621935246749,0.0068942507831434,0.0059087712177403,0.3490255823116599,0.2865520585970484,0.0678968903530615,1.0,0.4379473440926377,0.3610801157779094,0.1026018572902611,0.9685770992622954,0.0,0.5201387038109369,0.0061313553995079,0.0561790697707233,0.8556367630881017,0.0,0.0057190709954536,0.0341831316257422,,0.0,0.0348050301626919,0.4880212177529341,0.0,CCCCCC(=O)CC,3,1.232877573,CCCCCC(=O)CC
13095,0.5747135224625539,0.74008676606379,0.0198697519745046,0.3051865460811896,0.4738133000953324,0.0244962839219488,0.0115836053949132,0.0162971983125401,0.3473609852178602,0.3936744570274391,0.0379892600421372,1.0,0.5368644407056574,0.3568125129417757,0.2111997529565838,0.9479420867146012,0.0059250464290919,0.5363462367969963,0.0180276934681489,0.1066476543518681,0.8556547241509775,0.0103605389184842,0.0179284289128616,0.2179714867097881,0.0300724354353799,0.0123889882138591,0.0348385991679616,0.4879528160821315,0.0599253827192068,O=C(O)CCCC/C=C(\c1ccccc1)c1cccnc1,2,2.148224642,O=C(O)CCCCC=C(c1ccccc1)c1cccnc1
8597,0.6089435872861573,0.7509030233362756,0.044367465705972,0.270644236287845,0.5490165982653851,0.0363584774466237,0.0119104466993226,0.0491399288932966,0.3472441324977713,0.4225494142764436,0.0777371231242726,1.0,0.6036242973020808,0.3565420053820677,0.1976945834889317,0.94661444229774,0.0119220905913562,0.5108088793610102,0.0402543057775542,0.0810600031700924,0.8558343013938918,0.0272792281255062,0.0513037844234866,0.3259032513918968,0.1302134065334644,0.0145254234610793,0.034843247308479,0.4879122520722954,0.2004959064955719,CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)C(C(=O)O)C(C)C,2,2.199525491,CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)C(C(=O)O)C(C)C
4350,0.9956564412864506,0.7551955244054471,0.0129337476988855,0.2804959546207527,0.5024480686105147,0.0227245460207992,0.0660275064661523,0.0250399046455343,0.3491462223889497,0.3789267027484886,0.0190403006249754,1.0,0.6445985630111692,0.3569943998046261,0.2591597348995952,0.9488280550593804,0.0,0.5151596938346048,0.0117347030405344,0.0992820177879933,0.9951931985892576,0.0486121775241626,0.0320391296715379,0.3267421904586673,0.1402932648072186,0.0311510774440423,0.2040017877987958,0.4132595772418812,0.1120658392762191,O=C1CN=C(c2ccccc2F)c2cc(Cl)ccc2N1CC1CC1,3,1.5349986530000002,O=C1CN=C(c2ccccc2F)c2cc(Cl)ccc2N1CC1CC1
1817,0.6152971797824687,0.9401549541112172,0.0260614818187216,0.0283463889953123,0.4379975356046043,0.0112944136475237,0.1358449383963561,6.257541731269304e-05,0.3413773528592412,0.382386185155105,9.134120781371808e-05,0.8529120491282558,0.6839400058830855,0.3574703693286831,0.2756070661104788,0.866721905799526,0.0072385483942156,0.5185395083431754,0.0271690522799518,0.0678996923132169,0.855710763381647,0.0089724899003046,0.0320638212946736,0.1042948137152223,0.0072535438822354,0.0139625960406593,0.1650790673696333,0.4881797503447286,0.20383690575178,[N-]=[N+]=NP(=O)(c1ccccc1)c1ccccc1,1,3.005763043,[N-]=[N+]=NP(=O)(c1ccccc1)c1ccccc1
13168,0.5750585634892806,0.7109932591960869,0.0195292860112037,0.357945468814234,0.3708690543713454,0.0247454898138484,0.0111539529116824,0.0112979892194143,0.3490385132339357,0.3750745494368634,9.134120781371808e-05,1.0,0.6156990018455409,0.3570775194827306,0.226284880886238,0.949216650449842,0.0058633814946676,0.5656915009708533,0.0177187909699897,0.0265811120099755,0.8556435459947098,0.0063445084526332,0.0175231171737507,0.0786103639653104,0.0048356959214902,0.0069812980203296,0.0348082898638614,0.4876901532717533,0.0961301777093477,O=C(/C=C/c1ccccc1)NO,2,1.882,O=C(C=Cc1ccccc1)NO
13125,0.4422712193975147,0.9375027781464664,0.0104119242265286,0.2438294171529827,0.4157371591520601,0.0235816948864559,0.0102791287801048,0.0127756549743119,0.3473152668683751,0.3916055544384366,0.0591645062370716,1.0,0.4785373728872386,0.3579423789843703,0.1465740818432301,0.953448892967362,0.0,0.410343571982304,0.0094466694204486,0.0583792032532485,0.8565176575391934,0.0976252164950461,0.0121058846932083,0.1140696936660813,0.028336852384863,0.1414691501852567,0.0348393006741007,0.4879543060726327,0.0,CC(=O)OCCC1=CCC2CC1C2(C)C,2,1.842,CC(=O)OCCC1=CCC2CC1C2(C)C
1281,0.5747135554372835,0.9388896187736782,0.013111898493636,0.2647010383939218,0.485637673856619,0.0126340903972739,0.0660680185585468,0.0102629168962169,0.3544952102289377,0.3462717516421986,0.0083561779174827,1.0,0.6052389467210577,0.3568866663386096,0.2949918530949167,0.9481875501141138,0.0055595223406923,0.5374843203751614,0.011896338068641,0.1225037208141495,0.7136682032760722,0.0264642669281743,0.0243934049893297,0.2503202217376358,0.0403598913431725,0.0174996530675205,0.2040105794876257,0.4883121405658556,0.0571045537777306,OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1cccnc1,3,1.6437342190000002,OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1cccnc1
5521,0.5743267866892501,0.7553835637588711,0.0208436429858073,0.3106552798693566,0.491297290387648,0.0237243870493498,0.011166924941344,0.0549920072597544,0.3489242342491815,0.3984194608454909,0.0496900265284907,1.0,0.5611221564002533,0.3570475306212141,0.1595215532978808,0.9490618057603734,0.0,0.5325186544862939,0.0189112982884646,0.1107760917652382,0.8558497239183215,0.0571041507049685,0.0330677684027059,0.1789728541720935,0.0768312661215753,0.0215298409704868,0.0348150265664048,0.4879716171930641,0.1729237809374841,CCCCNc1ccc2c(c1)C(=O)N(CCN(CC)CC)C2=O,2,2.73822408,CCCCNc1ccc2c(c1)C(=O)N(CCN(CC)CC)C2=O
7213,0.5959592470303694,0.7131807424346805,0.0121578020150834,0.3287484762890552,0.3750753326549079,0.0,0.0108979627239779,0.0149877504587259,0.6191452425441716,0.3442975738014047,0.0097486974477096,1.0,0.564578426954179,0.3572735184705942,0.2302925118773598,0.9501845538495184,0.0,0.5028547019387271,0.0110306926958926,0.0,0.7337471198004869,0.0115247779118753,0.0205342083120671,0.0554854058182344,,0.0115698753080105,0.0188061804562775,0.5276060366278414,0.3220986186920406,c1ccc(Cn2cncn2)cc1,2,2.344588743,c1ccc(Cn2cncn2)cc1
10303,0.5798935546649349,0.9351997533733334,0.0231714800372137,0.2649946541970361,0.352230697819979,0.0118621935246749,0.007175122755876,0.0182492680554397,0.3417531039076533,0.3111099450544362,0.048388711874624,1.0,0.6101176932047722,0.3607290373519075,0.1294655607587904,0.9670302704265202,0.0,0.5195874949900258,0.02102332932239,0.0523209873756009,0.858567417924257,0.0,0.0238153895388301,0.0129087470659252,,0.0,0.0349008278441052,0.4858977002775581,0.2149599420163639,CC(=O)CC(C)(C)NCN=O,2,1.87698993,CC(=O)CC(C)(C)NCN=O
7798,0.4394237818194875,0.958401012050176,0.008008867950672,0.2384595615200812,0.3648517987537064,0.0126340903972739,0.009481598194899,0.0113950958760366,0.3541340034436582,0.272105860070446,0.0681714385393314,1.0,0.4381044047802315,0.3595215335476467,0.1178610781917557,0.9611588065269138,0.0,0.6717148047331388,0.0072663924857671,0.0,0.7113061574395486,0.1386115376753061,0.005850583831912,0.0511884289605477,0.0072535438822354,0.1424754305258698,0.034735335655824,0.488312272379895,0.0,CC1(C)C2CCC1(C)[C@@H](O)C2,2,2.489,CC1(C)C2CCC1(C)C(O)C2
4891,0.4414133276347152,0.9581171434671888,0.0147667214315406,0.23764818977927,0.4957891146785219,0.0244962839219488,0.0117656375411815,0.0167329018434002,0.3253914968393421,0.3224469247213888,0.1038430705958823,1.0,0.4618816805743482,0.3564409716486478,0.1674861216809923,0.9460864503933872,0.0055595223406923,0.5261735477692175,0.013397747885275,0.0517788028056728,0.855639526617748,0.0916331145426866,0.0117796559833398,0.2926831163247255,0.0962106536458378,0.0761749485424022,0.0348063344102835,0.4880126035164178,0.0,C#CC1(O)CCC2C3CCC4=CC(=O)CCC4C3CCC21CC,3,1.794946973,C#CC1(O)CCC2C3CCC4=CC(=O)CCC4C3CCC21CC
10408,0.58801185329475,0.9410163679596798,0.0366198855876006,0.0319088504489647,0.5010268239193588,0.0326887160952503,0.1359211052019463,0.0328389075033806,0.3457197261101486,0.4230108059032308,0.0357384911880792,1.0,0.7108756520950535,0.3572610452747387,0.2166515019229519,0.8463194996004658,0.0099489743934044,0.5460489126065993,0.0362349814119717,0.0816021877400204,0.855725029455152,0.1053219774823723,0.0499957725475466,0.2448198400617097,0.1132857273118251,0.1221592505390228,0.2040017902036434,0.4879326688887343,0.1558924591928497,NS(=O)(=O)c1cc(C(=O)NN2C[C@H]3[C@@H]4CCC(C4)[C@H]3C2)ccc1Cl,3,1.6649638169999998,NS(=O)(=O)c1cc(C(=O)NN2CC3C4CCC(C4)C3C2)ccc1Cl
4341,0.4416194571266174,0.9382173003802756,0.0219244244739602,0.0211150482719909,0.5301058672572447,0.0671533817285176,0.1429805016579508,0.0288113273122733,0.3513118353848667,0.4719888055452757,0.034971913519203,0.7474891688412936,0.7074386352419998,0.3572129338508271,0.232485686944307,0.8269791911300689,0.0133375854878561,0.4467534019720209,0.0590793987176954,0.2705519053450537,0.8545814837422157,0.0288820090740949,0.0711874270334357,0.1710085998154538,0.0654057872166478,0.0104719470304945,0.1748472212261386,0.4881050303857701,0.0,COP(=S)(OC)Oc1ccc(Sc2ccc(OP(=S)(OC)OC)c(C)c2)cc1C,1,3.2962552689999995,COP(=S)(OC)Oc1ccc(Sc2ccc(OP(=S)(OC)OC)c(C)c2)cc1C
7726,0.1436537153175632,0.9368022697568074,0.0,0.2606513918060004,0.5837553763483487,0.0,0.0120159554481942,6.257541731269304e-05,0.3538239307297373,0.3037625561384695,0.1591039724710164,1.0,0.3818379285883065,0.3571085663844864,0.1540003174855148,0.9493719463016906,0.0,0.5781153189987489,0.0,0.0,0.6019910713574178,0.0384076240814599,0.0,0.3124322130454616,0.0518202868610117,0.0192381951286237,0.0029718705947257,0.7855927680987831,0.0,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1,2,2.428853701,CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
1391,0.4424705029117513,0.9680763370202896,0.0448504523050733,0.2299772678390414,0.5347898495131844,0.0850656609647336,0.0096661320002499,0.0629266694338793,0.3417960630172345,0.3976747558399912,0.1416295391763734,1.0,0.5309329325057489,0.3587933985893735,0.1541330944632796,0.9574777327143128,0.0631438176904426,0.418860164598795,0.0406925162981986,0.1079578725763962,0.8566374464328516,0.0518977160471175,0.0425952742522458,0.0825935721283044,0.0793484287903607,0.0182319258071759,0.0348557164810502,0.4879029198240335,0.0,C=CC1(C)CC(=O)C2(O)C(C)(O1)C(OC(C)=O)C(O)C1C(C)(C)CCC(O)C12C,2,2.206780387,C=CC1(C)CC(=O)C2(O)C(C)(O1)C(OC(C)=O)C(O)C1C(C)(C)CCC(O)C12C
7543,0.5753284728291661,0.754276203711187,0.0217343969595597,0.1188469818421417,0.5269711089093003,0.0353011962482369,0.1356458302622648,0.0560979988756845,0.3491757907316864,0.4699083088599636,0.0429622020426022,1.0,0.6303665012670121,0.3574480894282674,0.2076941154359363,0.8492518303927185,0.006048062309157,0.4324641369647412,0.028806953898098,0.0771579557920398,0.8565532894538868,0.0387458600945285,0.0480139020142834,0.1972755987751342,0.0708467183398627,0.0353872642836161,0.1745017032186129,0.4879386818320587,0.1461981015499134,O=C(OCCOCCN1CCCCC1)N1c2ccccc2Sc2cccnc21,2,2.877258307,O=C(OCCOCCN1CCCCC1)N1c2ccccc2Sc2cccnc21
3554,0.4428189614465934,0.9378763744870282,0.0177200657178487,0.0307398827915135,0.5136066210839317,0.0448711045117825,0.1357305933634951,6.257541731269304e-05,0.3516700391215308,0.6688897706185446,0.0307410671113289,0.8202232120348667,0.568674319021091,0.3572187750177349,0.23125540189782,0.869820055107338,0.007764696462892,0.4709444308893541,0.0196009410750525,0.0,0.8552610370278486,0.0375188303557482,0.0341877069471974,0.2303046092763945,0.0383527078529681,0.0181379443109865,0.165082194065219,0.4881068219487555,0.0,Cc1ccc(OP(=O)(Oc2ccc(C)cc2)Oc2ccc(C)cc2)cc1,3,1.566239648,Cc1ccc(OP(=O)(Oc2ccc(C)cc2)Oc2ccc(C)cc2)cc1
6145,0.442271028087764,0.7078306581430873,0.0104119242265286,0.29798006736529,0.4743248331261959,0.0235816948864559,0.0074363526362606,0.0127756549743119,0.3491238070530364,0.38969550414893,0.1721161671474512,1.0,0.4264165177321695,0.3608992604623359,0.1010859028750362,0.967907275830073,0.0,0.4098393701676841,0.0094466694204486,0.0280895348853616,0.8565182265682832,0.0,0.0121549777007665,0.0346784363913144,,0.0,0.0348393175021189,0.4879542226703999,0.0,CCCCCCCCCCCCCCCCCC(=O)OCC,3,1.619841565,CCCCCCCCCCCCCCCCCC(=O)OCC
6756,0.5777894044485439,0.7370850845404616,0.0234486034957144,0.2878213804452636,0.4563767430801934,0.0230528101395801,0.0100565982464678,0.0409610287639479,0.3491342567705973,0.3754883192573501,0.038731355634728,1.0,0.6014728920776732,0.358058847824812,0.1799695934514433,0.9539606561142764,0.0058740282821991,0.468096162267568,0.0212747615883335,0.0567212543406513,0.85728854416429,0.028648806663344,0.0333528674673374,0.1197436776867052,0.0456588129002588,0.0126879748132945,0.0348579316797336,0.4869000306577006,0.2047760362992877,CCN(CC)CCc1nc(C2C=CC=CC2=O)no1,2,1.873112915,CCN(CC)CCc1nc(C2C=CC=CC2=O)no1
4945,0.4423718340869644,0.7385684046328785,0.0380925988242047,0.2599748291031725,0.5319990867269763,0.0732034674400587,0.0075451890760673,0.0596224227987719,0.3491006029974907,0.3921425641427535,0.197927321055319,1.0,0.4881789631766791,0.3608992589820126,0.1164630024939324,0.9679072493910912,0.0242348363867545,0.4137528429881782,0.0345611608986907,0.0280895348853616,0.8565357253212506,0.0265648722283537,0.0366417076933176,0.1287154041947265,0.0628104440521866,0.0177966784073887,0.0348482317751852,0.4879194970104837,0.0,CCCCCCCCCCCCCCCCCC(=O)OCC(O)[C@H]1OC[C@@H](O)[C@@H]1O,2,2.333070252,CCCCCCCCCCCCCCCCCC(=O)OCC(O)C1OCC(O)C1O
1497,0.4427949241268145,0.7105638704713932,0.0208238484530572,0.2991078913258511,0.4198879458493942,0.0471633897729119,0.0089304431615581,0.0184896321734665,0.3488679150010119,0.4328083409397412,0.0400225475998587,1.0,0.5477532620785761,0.3592607547397223,0.1784766648146679,0.9597872428220974,0.018093482769362,0.4496927171782135,0.0188933388408972,0.053162224019951,0.8569963169500797,0.0,0.0248905823839775,0.0816661894669292,0.017271424783737,0.0,0.034865072988636,0.487882582957353,0.0,CC=CC(=O)OC(C=CC)OC(=O)C=CC,2,1.937444307,CC=CC(=O)OC(C=CC)OC(=O)C=CC
13253,0.5750621155558069,0.7644451451783116,0.0202973138819058,0.289091183937946,0.4689751260726924,0.0,0.01155477753197,0.0108746616690716,0.3529545624139353,0.3485023388237346,0.0205244918101572,1.0,0.5162890688499006,0.3568606015029812,0.2229146510984354,0.9481989655149362,0.0,0.5273751969156558,0.0184156175356045,0.1272778468233978,0.7173853808685662,0.0527978801075822,0.019511976349707,0.2100842232090659,0.1548092105636334,0.0250326908020186,0.0175955399968735,0.5353423811948939,0.1836383619376967,CC(C)C1=Nc2ccccc2/C1=C(/N)c1cccnc1,1,2.8760000000000003,CC(C)C1=Nc2ccccc2C1=C(N)c1cccnc1
7129,0.595857617828403,0.9378708767234776,0.021120766444308,0.015722631131148,0.5040698403860809,0.0223844605761725,0.1437063758869964,0.0222903377461576,0.3490098728684828,0.4159478021900172,0.0676432184614475,0.8831935282995341,0.6965133784751221,0.3571413846943243,0.2122273841177872,0.8235012963582554,0.0056513233957859,0.4922880289186193,0.043300228084984,0.0508776311414073,0.8557103613339493,0.0188451146673621,0.0532791461983567,0.1267666831756317,0.0307743053908565,0.0106088868825269,0.1749161614641767,0.488001179218424,0.1075273996830428,CC(C)OP(=S)(OC(C)C)SCn1nc(-c2ccccc2)ccc1=O,3,1.600374,CC(C)OP(=S)(OC(C)C)SCn1nc(-c2ccccc2)ccc1=O
10986,0.4447534743537726,0.9402159050654676,0.0576654328074585,0.0331467383469327,0.563468463442066,0.1083188140884709,0.1359932454253817,0.0396436352641377,0.3449388997382001,0.5538971097723235,0.0205244918101572,1.0,0.7022260519954895,0.356673828140486,0.2831393822464543,0.8444524991510892,0.02064379631807,0.37891744876816,0.0786264614500457,0.0882488609909536,0.8561249707408237,0.089140323128115,0.0883554385815412,0.2595271791734638,0.2200593029401797,0.0792125612253322,0.174569268406901,0.487760746760715,0.0,CCOc1ccc2c(OS(=O)(=O)O)c(-c3sc4cc(OCC)ccc4c3OS(=O)(=O)O)sc2c1,3,1.911612304,CCOc1ccc2c(OS(=O)(=O)O)c(-c3sc4cc(OCC)ccc4c3OS(=O)(=O)O)sc2c1
12494,0.5769657978888241,0.7069582844391219,0.0241849601140165,0.3055579565144816,0.3126549543831511,0.0244962839219488,0.0065013535147456,0.0112589689847476,0.32525094745472,0.393286612708012,0.0379892600421372,1.0,0.6282454092083,0.3613365335440777,0.169229601555679,0.9702030782345548,0.0059250464290919,0.500407309935072,0.0219428530378405,0.0561790697707233,0.8556538765426273,0.0,0.0168863502088308,0.0247752386431558,,0.0,0.0348385415701987,0.4879529833218688,0.118444667054547,N#CCCCCC(=O)O,2,2.104292455,N#CCCCCC(=O)O
10020,0.9965981778103326,0.9361558472640904,0.0092915536728755,0.1188446367061248,0.5586590878631845,0.0560835003817713,0.1356458893352123,0.0361963303501757,0.3530974906621327,0.4646267741476034,0.089506238109522,1.0,0.6223235771095593,0.3564922720732756,0.2202713674365692,0.8492472199758491,0.0116527067245972,0.5407578676053763,0.0175176451572349,0.1287282604023038,0.9966667643645434,0.0598365471156189,0.0430880179333184,0.4518384330382872,0.1670597613057352,0.0491075771290975,0.1745017061006378,0.41312761809403,0.0425286618930216,OC1CCC(CN2CCC(=C3c4ccc(F)cc4Sc4ccc(C(F)(F)F)cc43)CC2)CC1,1,3.900883059,OC1CCC(CN2CCC(=C3c4ccc(F)cc4Sc4ccc(C(F)(F)F)cc43)CC2)CC1
10845,0.344899216723791,0.93497665216796,0.0,0.0213213149686132,0.2419520091259402,0.0,0.6409998468833669,0.0061311122012259,0.3417984844211553,0.422079100377633,9.134120781371808e-05,1.0,0.7369138499073417,0.3604377556260507,0.4570804781684613,0.490568864690989,0.0059586816922515,0.6907612375561389,0.0,0.0,0.4328082283185135,0.0,0.0232731830283113,,,0.0,0.2040575555779332,0.7909243049472217,0.0,C=C[Si](Cl)(Cl)Cl,2,2.176336052,C=C[Si](Cl)(Cl)Cl
9510,0.5749360349699641,0.7608932760590075,0.010206061085928,0.1139590810110003,0.3937402742436922,0.0,0.1358734903475594,0.0101390340728975,0.625325434769077,0.3825480416265457,9.134120781371808e-05,1.0,0.6149104575102321,0.3566405479973878,0.3289228259552763,0.8450207192468709,0.0,0.5250085874265935,0.0194033871518111,0.0235634225427433,0.7156977234245095,0.040317120687891,0.0204447316745231,0.1287009156196192,0.0575264994862477,0.0280965229098413,0.1745125486968016,0.5353697155634297,0.1974916663179771,c1ccc2c(c1)ncc1ncsc12,1,2.726002587,c1ccc2c(c1)ncc1ncsc12
2486,0.4422833640696468,0.9379281413461606,0.0250282072091688,0.0269852266495015,0.4607203041748989,0.066530091856608,0.6409655544145227,0.0485858205750411,0.3515663274940869,0.5165280661142286,0.0600928057321663,0.8585686627301445,0.6020996433218283,0.3637467031375297,0.1352401146187502,0.4909025028671722,0.0162785997449383,0.4864032270993927,0.0262315691169339,0.1131519618702685,0.8548331379973906,0.0,0.0535094550001274,,,0.0,0.165080972184185,0.4880594194281552,0.0,CCO[Si](CCP(=O)(OCC)OCC)(OCC)OCC,3,1.268,CCO[Si](CCP(=O)(OCC)OCC)(OCC)OCC
8542,0.5820942299004244,0.9378782565168864,0.062198380807221,0.0212418411093521,0.5499736371655632,0.070119072037522,0.1429068343953128,0.0149932798806719,0.3468505762180242,0.5551031040761841,9.134120781371808e-05,0.8317773519374573,0.7869162523250307,0.3574391941803585,0.3100999042131772,0.826988774528611,0.0213292155947997,0.4480523821958225,0.0714821932077368,0.2108854211952047,0.9955169192383791,0.0282298252829928,0.088433337489874,0.2303046092763945,0.0383527078529681,0.0181379443109865,0.1748346724594358,0.4852275369519958,0.1182134865676096,O=[N+]([O-])c1ccc(OP(=S)(Oc2ccc([N+](=O)[O-])cc2)Oc2ccc([N+](=O)[O-])cc2)cc1,2,2.134766153,O=[N+]([O-])c1ccc(OP(=S)(Oc2ccc([N+](=O)[O-])cc2)Oc2ccc([N+](=O)[O-])cc2)cc1
2998,0.9960902074579948,0.7655217972843353,0.018575189532651,0.2758556569610956,0.5158904442235612,0.0335868985169236,0.0662907495925776,0.0159210007494499,0.3490891719272608,0.4452134535701879,0.0459863703832909,1.0,0.7341502402763864,0.3569856443008975,0.2720445728367911,0.9488082898213034,0.0178928962724044,0.4745168365503565,0.0168531455972414,0.1346012744613896,0.99562021594175,0.127612372629414,0.0492480543921625,0.2427421503516245,0.2607531080040482,0.0816946124166857,0.204014993854638,0.4132239218986409,0.1484981831521001,Cn1cc(C(=O)Nc2cccc3c2C2CCC3C2=C(Cl)Cl)c(C(F)F)n1,1,3.85978219,Cn1cc(C(=O)Nc2cccc3c2C2CCC3C2=C(Cl)Cl)c(C(F)F)n1
1348,0.5736066686826893,0.9379590437647464,0.0182782715414002,0.2568088289013498,0.3887769286581819,0.0237243870493498,0.0082268697221238,0.0184962471791261,0.3489136465181588,0.3644757693262291,0.0496900265284907,1.0,0.5520579150631427,0.3598327097876486,0.1394455313913801,0.9624755749121652,0.0053748415262029,0.5241635907861091,0.0165837538837305,0.0545211208581261,0.8558271144492013,0.0186706768388029,0.0182691767771228,0.0573340989321786,0.0239506741958061,0.0055535885681167,0.0348148464247639,0.4879713059660112,0.0953010215559735,CCC1(CC)C(=O)NCC(C)C1=O,2,2.328547902,CCC1(CC)C(=O)NCC(C)C1=O
1611,0.5740442142148512,0.9356466958484372,0.0122448979591836,0.0270413211436004,0.4214206723593188,0.0328512176329117,0.640965546200287,0.0534196495796358,0.3524253825587945,0.5308798610650526,0.0511742177136724,1.0,0.5631258551426311,0.3636215865553657,0.1174977849847809,0.4909027637262398,0.00873915549145,0.4875853204383507,0.0111097142651891,0.0867105110487778,0.8539503253120032,0.0,0.0343032384614305,,,0.0,0.1399243095230686,0.4882797866118573,0.0826770968709183,CCO[Si](CN(CC)CC)(OCC)OCC,2,1.919822209,CCO[Si](CN(CC)CC)(OCC)OCC
1129,0.4422701153670019,0.7121154582404511,0.0104119242265286,0.3202399197651723,0.4216427517494245,0.0235816948864559,0.0109549688306149,0.0127756549743119,0.3491397754905903,0.3978323300817969,0.038731355634728,1.0,0.4883884173433666,0.3572493976363641,0.1759711088181602,0.9500567518216496,0.0,0.4110561853865667,0.0094466694204486,0.0,0.8565181444174409,0.0063445084526332,0.0124729843152818,0.0934381538070131,0.0072535438822354,0.0069812980203296,0.0348392883312024,0.4879543113034524,0.0,CCC=CCCOC(=O)Cc1ccccc1,3,1.463984514,CCC=CCCOC(=O)Cc1ccccc1
3147,0.4403887005251212,0.9376389878135288,0.00730814149132,0.018949442637398,0.3819028140110481,0.0223844605761725,0.1438554090786362,0.0134201716986649,0.3503976971508989,0.3776697901747125,0.0409576424125007,0.8960549163549092,0.6245807612217746,0.3612976484289122,0.1463150349234066,0.8229805509055111,0.0056513233957859,0.530720473931448,0.0356171764156534,0.0,0.8535566313687304,0.0,0.0316018061584447,0.0230918687550078,0.0024178479607451,0.0,0.1749311098388375,0.4882731005557132,0.0,CC(C)COP(=S)(S)OCC(C)C,2,1.907314601,CC(C)COP(=S)(S)OCC(C)C
11325,0.4394237138819727,0.7260185545508244,0.008008867950672,0.2604678707091834,0.3605433610111396,0.0126340903972739,0.0083205378953429,0.0113950958760366,0.3548453501440385,0.249251701784983,0.0754196314701397,1.0,0.4381044047802315,0.3598091396837554,0.1178610781917557,0.9625643118261336,0.0,0.6834065129278833,0.0072663924857671,0.0,0.7113017013480827,0.0248015434555316,0.0058764119941893,0.1370634694369293,0.0239506741958061,0.0329475138259644,0.0347353349005331,0.4883122734554509,0.0,OC1CCC2CCCCC2C1,3,1.313172356,OC1CCC2CCCCC2C1
300,0.5735992206548681,0.7402890615015475,0.0127714325303351,0.1152569037485593,0.4981494024069262,0.0126340903972739,0.1359146161892407,0.0179482904210992,0.354425666302109,0.3254023649617873,0.0282301094585504,1.0,0.5754848493574763,0.3572431741749591,0.2336062077237169,0.8449925737261884,0.0060587090966886,0.608390481201851,0.0318744275426087,0.0550633054280542,0.7113089535875178,0.0240001529812373,0.0257920012671471,0.2561198505014725,0.0706793980894393,0.0326322248584947,0.1745215266170064,0.48831212207586,0.0521185330470118,CC(NCC=C(c1ccsc1)c1ccsc1)C(O)c1ccccc1,3,1.731329874,CC(NCC=C(c1ccsc1)c1ccsc1)C(O)c1ccccc1
5793,0.6024088607891234,0.7607279795021661,0.0246758645262178,0.1140344991855623,0.4464851424211761,0.0118621935246749,0.1358732690210081,0.0413388948481026,0.349108503902783,0.3847451422404136,0.0199652727488814,1.0,0.6872380645678412,0.3603671813814299,0.2068886118907946,0.8451022893126431,0.0,0.4781872622749342,0.0325317433235753,0.0506461530404891,0.8556529768655594,0.0515156223670776,0.0466200775749855,0.0685876187850858,0.0311069871115477,0.0379152156647957,0.1745125513803758,0.4880205445291813,0.3561429088098498,Cc1nc2sccn2c1CN=NC(=O)CN(C)C,2,2.247714739,Cc1nc2sccn2c1CN=NC(=O)CN(C)C
4462,0.996522990423908,0.936151450598843,0.0113541439854312,0.2758456489986691,0.4166415114583146,0.032587057488373,0.0660677752377939,0.0101390340728975,0.3531037453325344,0.5010925774998853,0.009205005846731,1.0,0.8128971106114149,0.3573590816034087,0.3763511764602128,0.950501882076674,0.0119117249191058,0.5742086000886699,0.0103015391246565,0.0,0.9966163986903862,0.0537428747511068,0.0422830724418337,0.0595162889840309,0.0790736641433735,0.0136599632793277,0.2040105750482873,0.4131886520672129,0.1708488047936238,FC(F)(F)c1nc2c(Cl)ccc(Cl)c2[nH]1,0,4.989943952,FC(F)(F)c1nc2c(Cl)ccc(Cl)c2[nH]1
12419,0.4396422370160404,0.7765066464993934,0.016017735901344,0.2839018553844362,0.4832954519524387,0.0252681807945478,0.0663387525600522,0.0103867997195363,0.3542269761805267,0.4197666819958655,9.134120781371808e-05,1.0,0.6335518595653682,0.3566790867997029,0.5157404688202767,0.9467573879126524,0.0114137652251018,0.622323182223262,0.0145327849715342,0.024338748829441,0.7126810531591319,0.0363197412727041,0.0584191670946162,,0.3724171061842311,0.0068017291166199,0.2040633618037098,0.4882579967219747,0.0,Oc1c(O)c(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c(Cl)c(Cl)c1Cl,1,3.108123214,Oc1c(O)c(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c(Cl)c(Cl)c1Cl
2235,0.574221500375127,0.7397888995454409,0.002565371444407,0.2640850486455747,0.4428329215935488,0.0,0.0075863099772666,0.0481398748663989,0.6554863674709377,0.2551399640011584,0.1026329608183759,1.0,0.4577828898245734,0.3606507004288725,0.1278735207851492,0.9667033616445628,0.0,0.5383730459392697,0.0023275444047341,0.1079264773735832,0.7124348331930457,0.0555410633464551,0.0151109701544054,0.2101301720445801,0.0406773778846502,0.0655647591674957,0.0175145245996577,0.535537794978153,0.16731526722266,C1CCN2CC3CC(CC2C1)N1CCCCC31,2,2.387662287,C1CCN2CC3CC(CC2C1)N1CCCCC31
3103,0.5756577837435384,0.7647055056168417,0.0361171044557493,0.2184445306589397,0.5180529175108964,0.0480779788084048,0.420112674808365,0.0612884201008107,0.3472076886646077,0.4027759414870803,0.0205244918101572,1.0,0.7265549103281195,0.3572412763584136,0.2635266265644182,0.8652743395308832,0.0117990747112911,0.4806312781207807,0.0327688080314649,0.1171325187348652,0.8558511616820532,0.022265712842704,0.0620639561700213,0.1438052756666862,0.1688029246999199,0.0138615413823352,0.9999738176797724,0.4879091070896991,0.1437575111975323,CC(=Nc1c(I)cc(I)c(C(=O)NCC(C)C(=O)O)c1I)N1CCOCC1,3,1.851872593,CC(=Nc1c(I)cc(I)c(C(=O)NCC(C)C(=O)O)c1I)N1CCOCC1
13068,0.5759318399890672,0.7266547008486134,0.0364219402601001,0.2856866205188315,0.3562199997679964,0.0244962839219488,0.007055411928831,0.0274430341501378,0.3473305893313667,0.4151477903988425,0.0184810815636996,1.0,0.694503746222529,0.3607250749961799,0.1855726744186047,0.9674331132763268,0.0119220905913562,0.5604826752748802,0.0330453835240027,0.0551992202038943,0.8556556476121565,0.0051802694592421,0.0301917802567442,0.0541705357013682,0.0239506741958061,0.005735721609601,0.0348385631383387,0.4879527903851423,0.3248061092509791,N[C@@H](Cc1c[nH]cn1)C(=O)O,3,1.014680115,NC(Cc1c[nH]cn1)C(=O)O
60,0.4394214287380302,0.7099699431053086,0.008008867950672,0.3400560439742449,0.238286411496581,0.0126340903972739,0.0094138700441236,0.0119034857091006,0.3524582518222575,0.2648025557762656,0.0205244918101572,1.0,0.4669148854654289,0.3586004812340659,0.1070075998095087,0.9566549140292536,0.0,0.6197392625391538,0.0072663924857671,0.0,0.7110144434278841,0.0,0.0056014002084211,0.0182557251738753,,0.0,0.0347352942837202,0.4883123140657203,0.0,CC(C)=CCO,2,1.85599337,CC(C)=CCO
10873,0.440451691348799,0.7203027046305572,0.0189710801876521,0.3224053549263199,0.4003910318839235,0.047792594482617,0.0106992432095766,0.0329566597972571,0.3524319463194657,0.3896083667615428,9.134120781371808e-05,1.0,0.5578543145596327,0.3574374726176716,0.1735117299558921,0.9508628845664796,0.0,0.3752555658628481,0.0172123345485892,0.0796166469358987,0.8539270412086175,0.0126890169052664,0.024936783836202,0.0925131957397176,0.0217606316467063,0.0052359735152472,0.0347812164996749,0.4881716524209466,0.0,COc1cc(OC)cc(OCCO)c1,2,1.6896880669999998,COc1cc(OC)cc(OCCO)c1
9451,0.4394282856018188,0.7593991341553695,0.008008867950672,0.2948011608787776,0.3764398454244546,0.0126340903972739,0.0660273171382472,0.0052246875684245,0.3543536878802131,0.3672793506707817,9.134120781371808e-05,1.0,0.5709848165826688,0.3559632434526245,0.2967819396693973,0.943674817943894,0.0,0.5772867134371223,0.0072663924857671,0.0235634225427433,0.7122075583111556,0.0260849774746635,0.0117430313687693,0.1363538703092364,0.0575264994862477,0.0105804675147421,0.2040017830140834,0.4883122203271244,0.0,Oc1ccc2ccccc2c1Cl,2,1.888313242,Oc1ccc2ccccc2c1Cl
7162,0.5752789342941169,0.7612077246164577,0.0206694510976068,0.3321160111060737,0.4591654007262756,0.0227906934468565,0.0114013459692901,0.0105255839290599,0.3488467545635642,0.498997765793418,9.134120781371808e-05,1.0,0.5948470918953022,0.3569907358376531,0.2723317922057301,0.9487455345975888,0.0057133850297982,0.4250662521190096,0.0187532551498715,0.079509350596697,0.8580830854084259,0.0524868206684892,0.0256372159195315,0.19251744583953,0.0847804887339965,0.0249481575907014,0.0348861903035794,0.4877627755107743,0.0700606635868769,Cn1c(=O)oc2cc(C(=O)c3ccccc3)ccc21,2,1.859493414,Cn1c(=O)oc2cc(C(=O)c3ccccc3)ccc21
8362,0.5734013701183309,0.7156744933848411,0.0206021496862566,0.32814920918451,0.3397758610001854,0.0,0.0111039684929454,6.257541731269304e-05,0.3524455969925594,0.293735399584496,0.0194060536876056,1.0,0.5152304521268286,0.3570951180155792,0.1594728838508107,0.949317896795266,0.0,0.5973424307981117,0.0186921930281424,0.0572634389105794,0.5783637460554832,0.0103605389184842,0.0115003285363009,0.095687069288953,0.0072535438822354,0.0060459814369954,0.0174344234775872,0.5357255773862984,0.2164723302550914,NCc1cccc(CN)c1,2,2.12781167,NCc1cccc(CN)c1
12758,0.5740470861715254,0.7514221288727565,0.0012826857222035,0.2854874670019708,0.4874639514300262,0.0,0.011636666090691,0.006678571760182,0.6191986522144916,0.319910472566186,0.0184810815636996,1.0,0.443956439682137,0.3569006331520065,0.2334799848613615,0.9483729560470712,0.0,0.4824765314007592,0.001163772202367,0.0535126528546587,0.713063866361849,0.0323170696941452,0.007637753936661,0.3243174776853356,0.0737783374074686,0.0270333731027436,0.0175030618210396,0.5355848423931221,0.0653484252987429,c1ccc(C2c3ccccc3CCN2c2ccccc2)cc1,2,2.455438751,c1ccc(C2c3ccccc3CCN2c2ccccc2)cc1
4113,0.4414167215327587,0.7069573586078809,0.0067578534808685,0.2978304107645387,0.2666720494210046,0.0118621935246749,0.0660251342937249,0.0053620662121454,0.3417623186307379,0.3370029010728826,0.0190403006249754,1.0,0.613523275471339,0.3595155670936606,0.1996981478121847,0.961130442902216,0.0,0.5484088582964972,0.0061313553995079,0.0280895348853616,0.855636294138418,0.0,0.0111800896254358,0.0213118718430335,,0.0,0.2040017814251945,0.4880212364794204,0.0,C=CCCC(=O)Cl,1,2.401851322,C=CCCC(=O)Cl
5047,0.5752095139605589,0.9423319133132252,0.0394307092381084,0.0312148020083715,0.4846838536105325,0.0453228064925242,0.1359437880505671,0.0360950023566452,0.3468085973832803,0.4453322047419504,0.0073150520623366,1.0,0.7740593237004789,0.358678801741718,0.2875929126169224,0.8449066140579061,0.0215288199674401,0.5297307352703686,0.0489287189526049,0.0579415382563476,0.8557271225348373,0.049016781266059,0.0580671883414491,0.1104520536266862,0.0962106536458378,0.0511727047306676,0.1745521050885286,0.4879312152437058,0.1752945156359556,CN1/C(=C(\O)Nc2ccccn2)C(=O)c2sccc2S1(=O)=O,1,3.630494817,CN1C(=C(O)Nc2ccccn2)C(=O)c2sccc2S1(=O)=O
8980,0.5771403090614926,0.5124527240011034,0.0188364773649517,0.3020905316435616,0.3315946112636264,0.0,0.006813950706486,6.257541731269304e-05,0.3250770426243145,0.2954141488061844,0.0569382194592989,1.0,0.5152304521268286,0.3611100068150861,0.1594728838508107,0.9691679223641364,0.0,0.5002764110032345,0.017090210305131,0.0561790697707233,0.7232453913981728,0.0,0.0113387995199414,,,0.0,0.0177938431810548,0.5348319087284826,0.2134318464580609,N#CCCCCCCC#N,1,2.748564457,N#CCCCCCCC#N
12518,0.5742355794789804,0.93659676931633,0.0863793820146875,0.2521885886804412,0.6669812742493253,0.2010022651631337,0.009940069710704,0.1543305819621593,0.341697199420817,0.4207207686702182,0.2841742582350581,1.0,0.563014907060941,0.3583311985978874,0.1549800372097762,0.9553401786013164,0.1323769410402529,0.4119090490015126,0.0783714372945887,0.2321306483280332,0.8583399209366634,0.0333492861327569,0.1139501371798352,0.4466842614600879,0.4620304749303124,0.0117461874010321,0.0349640149196906,0.4878631277116447,0.0201245165662002,CCC(=O)OC1CC(=O)OC(C)CC=CC=CC(OC(C)=O)C(C)CC(CC=O)C(OC2OC(C)C(OC3CC(C)(OC(C)=O)C(OC(=O)CC)C(C)O3)C(N(C)C)C2O)C1OC,3,2.078240705,CCC(=O)OC1CC(=O)OC(C)CC=CC=CC(OC(C)=O)C(C)CC(CC=O)C(OC2OC(C)C(OC3CC(C)(OC(C)=O)C(OC(=O)CC)C(C)O3)C(N(C)C)C2O)C1OC
3438,0.4423338163187051,0.7353860839592996,0.0171697777073972,0.2714075635328205,0.3350561835203034,0.0354438884111308,0.0660252499013599,0.0240574684608612,0.3472552907275942,0.4375073067295638,0.0284588517551007,1.0,0.6545979702992474,0.3617255820664961,0.1926969872295628,0.9710375497495796,0.0112622663794151,0.4120060129576348,0.0155780248199565,0.0,0.8565793246422149,0.0,0.0233765495772551,0.0134256379738498,0.0345428495674741,0.0,0.2040017818456492,0.4879132162530046,0.0,CCOC(=O)C(Cl)C(C)=O,1,2.660095667,CCOC(=O)C(Cl)C(C)=O
13115,0.4401411551281247,0.937102048788518,0.0099210198143272,0.2512946688205825,0.381586088996412,0.023439002723562,0.0082080130929256,0.0242358188146969,0.3552353691422386,0.3075272768010803,0.0744845366574977,1.0,0.4924846045054522,0.3599524626785117,0.1426021339562097,0.9632707181943432,0.0,0.5084646326759377,0.0090012751207772,0.0,0.8538747222546599,0.1146803588939705,0.0129246348990908,0.0583700646296709,0.0072535438822354,0.1366612931375901,0.0347633239826695,0.4881935202202758,0.0,CC1(C2CCC3(C)OC3C2)CO1,3,1.475,CC1(C2CCC3(C)OC3C2)CO1
4219,0.6024066568020403,0.7410154590611178,0.0487974821354341,0.2900093175458655,0.4714831095549316,0.0476246821355519,0.0107066902530171,0.037276332983522,0.3468506419193689,0.4425277772175137,0.0192231771562905,1.0,0.7080284205082719,0.3574150256662645,0.2176223736577732,0.9509160955792112,0.0224875988884917,0.3784317919737381,0.0442736301431367,0.0839096175617474,0.9952017139197952,0.011912857576339,0.055494818969243,0.0792902651491455,0.0741239404119011,0.0052359735152472,0.0349622827756282,0.4852851636373839,0.2364208702012181,CNC(=O)C(N=Nc1cc([N+](=O)[O-])ccc1OC)C(C)=O,2,1.924673517,CNC(=O)C(N=Nc1cc([N+](=O)[O-])ccc1OC)C(C)=O
3620,0.5732453631731962,0.7042267289127924,0.0183099427938003,0.2828911230125173,0.2393144360165433,0.0126340903972739,0.005940920056802,0.0180110922189059,0.3524658694710766,0.2603890218752744,0.0286976568648714,1.0,0.5371460166243266,0.3618449955690428,0.078471248885299,0.9726145844321104,0.0,0.6996441460268392,0.0166124889998383,0.0264315859727644,0.7110142512547454,0.0,0.0112067748792728,0.0258174941318504,,0.0,0.0347352969198522,0.4883122629086414,0.1762698666468042,CCC(N)CO,2,1.714029738,CCC(N)CO
13162,0.4405411557513583,0.9356441140316896,0.0109622122369801,0.0276666019373532,0.3177786891312647,0.0328512176329117,0.640965538032138,0.0305244111266983,0.3418531592482876,0.5388218187249136,9.134120781371808e-05,1.0,0.6096602563970636,0.3604377521439756,0.1638265319620983,0.4909013943943606,0.00873915549145,0.4854498561308404,0.0099459420628221,0.0933109114963534,0.8539358089751207,0.0,0.0257781248950796,,,0.0,0.1399243071805618,0.4882608856720062,0.0,C=C[Si](OC)(OC)OC,3,1.318,C=C[Si](OC)(OC)OC
8125,0.5751780724984965,0.76727022202773,0.0234763158415645,0.1126175750880563,0.4168281020151563,0.0244962839219488,0.1358738064380813,0.0158757816960672,0.34726280093136,0.4395024945228151,0.0097486974477096,1.0,0.8061733671274312,0.357408978952232,0.3274851178664973,0.8449740125047375,0.0059250464290919,0.4966660251017509,0.0314434008009913,0.0,0.8558435709512393,0.0495945536378492,0.0372665785103129,0.1022017070515697,0.0642277731891233,0.0379113217694277,0.2040017866233637,0.4879120230843201,0.0923468475021518,O=C(O)Cn1c(=O)sc2cccc(Cl)c21,2,1.909682591,O=C(O)Cn1c(=O)sc2cccc(Cl)c21
7661,0.5734067935282325,0.7715794060256617,0.0501355925493378,0.2288572202903856,0.4777817837520403,0.0489925678438977,0.2091795525929288,0.0220791913203917,0.3489042333603414,0.4142336310647321,9.134120781371808e-05,1.0,0.7192818831763117,0.3565718871958107,0.3119666044924196,0.946547099618288,0.011480731229205,0.5343132975596752,0.0454876887986925,0.0444479947897397,0.8558258486857742,0.0460070006052103,0.0414202346502333,0.135342652019961,0.3401667321492708,0.011862330772492,0.5908965433660939,0.4879715014438394,0.1058439130333261,Nc1ccc(O)c2c1C(=O)c1c(O)cc(Br)c(N)c1C2=O,3,1.542999608,Nc1ccc(O)c2c1C(=O)c1c(O)cc(Br)c(N)c1C2=O
5684,0.1380258321485936,0.536027643626988,0.0,0.403155119340267,0.2433605308500427,0.0,0.0106624338841174,6.257541731269304e-05,0.6072831131738657,0.280409365088915,9.134120781371808e-05,1.0,0.3896827263819437,0.3574760560080154,0.2132312088260973,0.9511693402877612,0.0,0.6177059636287523,0.0,0.0,0.4693167648049616,0.0,0.0,,,0.0080613085826606,0.0026371081238622,0.7861810799794882,0.0,c1ccccc1,2,1.276778826,c1ccccc1
12855,0.5746747805200914,0.9351986627382212,0.0,0.2590642533168297,0.4769886851368659,0.011091493833384,0.0119619032284847,0.0320751692839764,0.3544808719548595,0.3643799949624156,0.0190403006249754,1.0,0.4386591548400132,0.3565461368145294,0.1842953805857607,0.946622170485794,0.0,0.5192912423404172,0.0,0.0561790697707233,0.6047653629898074,0.0267125594867543,0.007350185678482,0.2652917935422544,0.0615483608011545,0.0275660542738992,0.0175631925290212,0.5354331647195734,0.0658826653188226,C[N+]1(C)CCC(=C(c2ccccc2)c2ccccc2)CC1,2,2.400551248,C[N+]1(C)CCC(=C(c2ccccc2)c2ccccc2)CC1
9938,0.5815881282781017,0.7463029238801274,0.0337021714602426,0.3160807754894015,0.4825141202983755,0.024042987249096,0.0110453213080514,0.0160491858514079,0.3472774789931613,0.428266514231335,0.038731355634728,1.0,0.6308268229076774,0.3571854135659639,0.2192555422591534,0.9498316523765554,0.0048868076169572,0.5244432723715952,0.030577755428243,0.1839568714660399,0.9952014462287018,0.0182573660289723,0.0374142533420357,0.1917273918884367,0.0491289163391381,0.0106436637087767,0.0349598409327322,0.4852871749358788,0.1726958138643801,CCCC(=O)Nc1ccc(Cc2ccccn2)c([N+](=O)[O-])c1,2,2.54673132,CCCC(=O)Nc1ccc(Cc2ccccn2)c([N+](=O)[O-])c1
9353,0.5758682480465149,0.936603328266712,0.0164136265563451,0.2577802276902128,0.6050066980457207,0.0229536873580589,0.009313144730602,0.0500533961543534,0.3491046865820044,0.3836055142702863,0.2858099236504218,1.0,0.4411759448482329,0.359137197493874,0.1098684322604002,0.9592939952163996,0.0,0.5439773670161354,0.0148919739228821,0.0561790697707233,0.8556433192702878,0.0261477517557235,0.0268835321798653,0.114289829298488,0.0029014175528941,0.0293744677642446,0.034805215406098,0.488020500769323,0.0879770548013257,CCCCCCCCC=CCCCCCCCC(=O)NCC[N+]1(C)CCN=C1CCCCCCCC=CCCCCCCCC,3,1.798672806,CCCCCCCCC=CCCCCCCCC(=O)NCC[N+]1(C)CCN=C1CCCCCCCC=CCCCCCCCC
4199,0.5765230689408878,0.7678179602351511,0.0216473010154595,0.3071677817370393,0.4593837688418096,0.0118621935246749,0.0095282182221906,0.0337061188391052,0.3489105389592193,0.4465915744264139,0.0292568759261472,1.0,0.6224897458901851,0.3584701888739907,0.2178665031771895,0.9563959971431236,0.0,0.4697607736614076,0.0196404518597007,0.1092826760651196,0.8558643168469627,0.0391976057617231,0.0333674726121265,0.1497192432599564,0.0668855020008918,0.0199920841279823,0.0348151322344944,0.4879704973802966,0.2127129780332457,Cc1cccc2ncc(C(=O)N3CCCC3)c(=O)n12,1,3.012487962,Cc1cccc2ncc(C(=O)N3CCCC3)c(=O)n12
2496,0.6057695269297476,0.7132643229544755,0.0225895207743621,0.3555915397434803,0.4116665765404246,0.0118621935246749,0.0106919006548689,0.0253462621261222,0.3473058963673913,0.3418733971880378,0.0103079165089854,1.0,0.6229441055034608,0.3574276280331849,0.1833527291438015,0.9510182953344004,0.0,0.5183480140228567,0.0204953215639086,0.1168343076428858,0.8556421425928203,0.0103605389184842,0.0319982217227828,0.0812565659805728,0.0140064392381388,0.0060459814369954,0.0348051553048022,0.4880207040266495,0.3306771163465596,CC(=O)Nc1ccc(/N=N/N(C)C)cc1,2,2.607,CC(=O)Nc1ccc(N=NN(C)C)cc1
8338,0.1401647815484383,0.7120847565690451,0.0,0.3282602354904365,0.3204701572930655,0.0,0.0111768571673032,6.257541731269304e-05,0.3526843357688706,0.2828628967180472,0.029998971518738,1.0,0.3839263861580276,0.3570401778608996,0.1624618733913121,0.949037457616459,0.0,0.5878828202356281,0.0,0.0,0.5763123889530232,0.0125062767852494,0.0,0.0851659693582735,0.0048356959214902,0.0060459814369954,0.0027643389075593,0.785483285331503,0.0,CCc1ccc(C)cc1,2,1.394144663,CCc1ccc(C)cc1
4059,0.1396623566759423,0.7286353837663785,0.0,0.2773961533249866,0.3754419151059954,0.0,0.0110560225872596,6.257541731269304e-05,0.6192049123811598,0.2857241450424514,0.0372471644495463,1.0,0.3880177882618,0.3571961065288092,0.1858938743612131,0.9498001056805432,0.0,0.6002092828666851,0.0,0.0,0.5759516402812911,0.0103605389184842,0.0,0.1225066638557362,0.0145070877644708,0.0217908675353076,0.0027344532495438,0.7857329105780417,0.0,C1=CCC(c2ccccc2)CC1,2,1.655259208,C1=CCC(c2ccccc2)CC1
2050,0.6090175825529756,0.7395935478338328,0.024018686038916,0.1140313700020515,0.4350457013532102,0.0118621935246749,0.1358803756088903,0.0321514565858179,0.3491609993660914,0.340805829618052,0.0266490702941339,1.0,0.7342511834612256,0.3590854591407307,0.2449476559442318,0.8450307862213063,0.0,0.5303223801067247,0.0410229701334386,0.0840887248973145,0.8556426893112745,0.0250125535704988,0.0460721525550554,0.0830024296171696,0.0140064392381388,0.0225100150791113,0.1745175711902953,0.4880210184113749,0.2973606572408788,Cn1nnnc1SCCCC(=O)c1cccs1,2,2.729759107,Cn1nnnc1SCCCC(=O)c1cccs1
1654,0.5771268789018189,0.9379857283292394,0.0632514499495239,0.2522947924930173,0.4781531219193697,0.0622558629508767,0.0077423185436343,0.0723113459206454,0.3524490450326211,0.4130184665512442,0.0355598513555774,1.0,0.7170260924443461,0.3599090012686303,0.2010742420033334,0.9639562744258328,0.0369744572161932,0.5036507371005245,0.0573876187568469,0.0,0.8537207200124852,0.0941194867508594,0.0638740878359712,0.0958445436869908,0.0797565908269654,0.0357980766706737,0.0347788911797642,0.4881994561057323,0.3027118493065541,Nc1ncnc2c1ncn2C1(CO)OC(CO)C(O)C1O,3,1.473152544,Nc1ncnc2c1ncn2C1(CO)OC(CO)C(O)C1O
3683,0.093691900729236,0.0,0.0,,,0.0,0.0,6.257541731269304e-05,0.0,0.0,0.0110500121015763,1.0,0.2813229082674299,0.3674598218898541,0.0,1.0,0.0,0.9326139872115968,0.0,0.0,0.0,0.0,0.0,,,0.0,0.0,0.8021640294463663,0.0,C,2,0.661217539,C
5166,0.5957003709156019,0.7303756992394063,0.0478908925354816,0.3568199369352128,0.4362699300668229,0.0231092936466027,0.0097075192473734,0.0203860685629852,0.3473578759268103,0.5102668076605328,9.134120781371808e-05,1.0,0.7386722263727292,0.3584432859636098,0.277396345940154,0.9559303530364844,0.0048868076169572,0.4385521980387878,0.0434510874445501,0.0,0.9952013970917108,0.0338795384133199,0.0506251072666319,0.099123028549244,0.0215683802248714,0.0107874651018075,0.0349606437754389,0.4852855251829328,0.3601158043136698,Nc1ncc(/C=C/c2ccc([N+](=O)[O-])o2)nn1,1,2.97,Nc1ncc(C=Cc2ccc([N+](=O)[O-])o2)nn1
2130,0.5959615074569993,0.9368248566872664,0.0326768146637898,0.266603285114987,0.4879099922180385,0.0470015930430176,0.0115235102081069,0.0396778671988021,0.3527248520136151,0.3984674562060938,0.0272950146459084,1.0,0.6612828362692563,0.3567641497434233,0.2312767047148742,0.9476568946406771,0.0118029122518704,0.3764226119151217,0.029647456044252,0.0235634225427433,0.8558069370817961,0.071635722325548,0.0469972280235198,0.1585906661538335,0.0336417009830163,0.035420048746175,0.0348174490348095,0.4879864512058668,0.1762499172244227,OCC1COC(Cn2cncn2)(c2cc3ccccc3o2)O1,2,2.479002014,OCC1COC(Cn2cncn2)(c2cc3ccccc3o2)O1
6311,0.4410212164671427,0.9380074034126524,0.0109622122369801,0.0599275284505629,0.6237160012483822,0.0335766908642588,0.1355712880792974,6.257541731269304e-05,0.352426269525315,0.5207468354724689,0.2625811536728152,1.0,0.4582913750435459,0.3566932634126258,0.1474730709055469,0.8720904406993671,0.0085386108424209,0.4506115938554727,0.0148273199116395,0.0730162464883231,0.854350272432608,0.0396645682225135,0.0284039355258771,0.2286760416815314,0.2015374865393923,0.0136034582332398,0.1650565814920512,0.4882689488583974,0.0,Cc1cc(OP(Oc2cc(C)c(C(C)(C)C)cc2C(C)(C)C)Oc2cc(C)c(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)cc1C(C)(C)C,2,2.294162523,Cc1cc(OP(Oc2cc(C)c(C(C)(C)C)cc2C(C)(C)C)Oc2cc(C)c(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)cc1C(C)(C)C
5287,0.5816007738678748,0.7515407089642476,0.0349056790514459,0.3339763069292038,0.5019670628532529,0.024042987249096,0.0113381375870855,0.0282708732863212,0.3472981804329944,0.4246361494278722,9.134120781371808e-05,1.0,0.6591678140946947,0.3570553306278099,0.3072741767553913,0.949147230825245,0.0048868076169572,0.5243170878878165,0.0316696898403404,0.0774165134533735,0.995201689636918,0.0662444810975733,0.0453772076168656,0.2539492700337499,0.0955446324441163,0.0264588422753307,0.0349598603920753,0.4852871114184346,0.2200163556469876,O=C1N=C2c3ccccc3N=CN2/C1=C/c1ccc([N+](=O)[O-])cc1,2,2.392,O=C1N=C2c3ccccc3N=CN2C1=Cc1ccc([N+](=O)[O-])cc1
8967,0.4426010784393348,0.7087335226457969,0.0208238484530572,0.2753900346308555,0.4910908911655134,0.0471633897729119,0.0075206514036146,0.0254887345313112,0.3488668649948668,0.4040510795072805,0.1357024394983094,1.0,0.4732782431761979,0.3607710258813928,0.1150450752619897,0.9672639070863996,0.0,0.4098013141745082,0.0188933388408972,0.0,0.8568324731296978,0.0,0.0249253607281624,0.1522060053784168,0.0191754998287492,0.0,0.0348578070581882,0.487863525162411,0.0,CCCCC(CC)COC(=O)CCC(=O)OCC(CC)CCCC,2,2.095195345,CCCCC(CC)COC(=O)CCC(=O)OCC(CC)CCCC
7236,0.4423905647013115,0.9349725128392504,0.0156139274332429,0.2020049198002215,0.3856317255324099,0.0345101948086376,0.2093929793478967,0.014941773920967,0.349111211129646,0.4608203897220038,0.0032532205743859,1.0,0.7422968854257198,0.3591482344338386,0.3717567862528771,0.9592972147593298,0.0080519534200634,0.3820372716523165,0.0141664122411594,0.0,0.8566122520033156,0.0125062767852494,0.0357163528484454,0.0483658260921262,0.0145070877644708,0.0042751544730274,0.5909170531520416,0.4879068329442895,0.0,O=C(OCC(Br)(Br)Br)c1ccco1,2,2.400049601,O=C(OCC(Br)(Br)Br)c1ccco1
3911,0.5740661933948006,0.9366119432082012,0.0184524634296007,0.2692757059815454,0.4483306015132435,0.0354438884111308,0.0660691532745108,0.017855638744789,0.3418245488850515,0.4745985280158445,0.0185727532186544,1.0,0.7227633156218266,0.357445612678968,0.2986219438344604,0.950768755147618,0.0174709661445171,0.448876780562791,0.0167417970223235,0.0439456013476431,0.8567102681773853,0.0679670480920239,0.0374757430968708,0.1067084865340559,0.054971583141072,0.0196105228996197,0.2040105769278131,0.4879118332424547,0.076996594922302,C=CC1(C)OC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O,3,1.456495682,C=CC1(C)OC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O
7047,0.5815759259818594,0.9378629767864072,0.0311447178289356,0.0244289969191904,0.4344431241254302,0.0458596679481173,0.1391529986397103,0.0185505283617576,0.3472894493090039,0.4989795199584654,0.0103079165089854,0.8529495716547365,0.7756424154314542,0.3571946819660861,0.2310070791058948,0.8417113888179887,0.011634034731707,0.4549164861297541,0.040868518884359,0.0819812683068584,0.9952013477373252,0.01366484520812,0.0501738564963692,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.1745780131561582,0.485285234458349,0.0740584453048208,COP(=O)(Oc1ccc([N+](=O)[O-])c(C)c1)SC,1,2.944542203,COP(=O)(Oc1ccc([N+](=O)[O-])c(C)c1)SC
9246,0.9956561225998616,0.9390110193262114,0.0184207921772006,0.244099732060762,0.5343187668388331,0.0581696316132382,0.0114809398968782,0.0546640458235448,0.3491217699220845,0.4416986564332669,0.0730915503486762,1.0,0.5649557101587378,0.3569764715341615,0.1888410068122539,0.9486996643740314,0.0114845687697843,0.4165170142998246,0.0167130619062157,0.1123581395414466,0.9949615750037036,0.065569637334166,0.0321216268283517,0.3066653857136974,0.0674736962505727,0.0810488776393879,0.0608287729620755,0.4132595150795648,0.0501127481001476,C[N+]1(CCF)C2CCC1CC(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2,2,2.731194426,C[N+]1(CCF)C2CCC1CC(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
2842,0.4426054413819746,0.7287888195910788,0.0208238484530572,0.3221217395963908,0.3937798958487616,0.0471633897729119,0.0092386629016957,0.0254887345313112,0.3467672980729578,0.4168303045430483,0.0205244918101572,1.0,0.5578543145596327,0.3588566740815459,0.1735117299558921,0.9578130074600296,0.0118500928581839,0.4162046289964559,0.0188933388408972,0.0487619570549006,0.8568402008157078,0.0,0.0245572086802471,0.0354520174338669,0.0264851882802559,0.0,0.0348578755660551,0.4878631538177035,0.0,C=C(C)C(=O)OCCOC(=O)C(=C)C,3,1.539595236,C=C(C)C(=O)OCCOC(=O)C(=C)C
5648,0.5753273822607998,0.7107981977156865,0.0197430669649042,0.1184859630657155,0.3554031574933864,0.0,0.1356451470774339,0.0052864772844416,0.3473646441901028,0.3012359891650155,0.0085801761209257,1.0,0.6127182829892746,0.3572763909627738,0.2163659058353081,0.849389143427396,0.0,0.6053854267781886,0.0270002334728183,0.0251673370741379,0.5991343908824018,0.0063445084526332,0.0177488644957732,0.0621388860868567,0.0048356959214902,0.0069812980203296,0.1745016943550715,0.5353466275720442,0.1926567807889012,N=C(N)SCc1ccccc1,0,3.789395278,N=C(N)SCc1ccccc1
11211,0.5740530927402252,0.7272258840225493,0.0080405392030721,0.2990535051761073,0.4387999968869824,0.0118621935246749,0.0071510247457439,0.0242192931670989,0.3491238313755582,0.3293360502450663,0.1254858641971377,1.0,0.4495004499109383,0.3609885989606419,0.0986278206020085,0.9683405024251251,0.0,0.4956227067772712,0.0072951276018749,0.085352973795941,0.8556508354803113,0.0,0.012793851337473,0.0391964515356125,,0.0,0.0348051405218988,0.4880207976623401,0.0728222267491859,CCCCCCCCCCCC(=O)N(CC)CC,2,1.902149128,CCCCCCCCCCCC(=O)N(CC)CC
7074,0.9965229416671082,0.9361508087448126,0.0216552188285595,0.2758498307436776,0.4040892244557159,0.032587057488373,0.0107383522663959,0.0101390340728975,0.3532138127829592,0.5008119927227658,0.009205005846731,1.0,0.7290771285730134,0.3573370429644619,0.2683069489642035,0.9507352736652348,0.0119117249191058,0.56986151027632,0.0196476356387277,0.024880933399369,0.9966163154813948,0.0450245389521894,0.0363721212695271,0.0832281087273516,0.0406773778846502,0.0153025948741964,0.0608762973911319,0.4131886193656005,0.2622944539314488,Nc1ccc2nc(C(F)(F)F)[nH]c2c1,1,3.4774473930000003,Nc1ccc2nc(C(F)(F)F)[nH]c2c1
2715,0.4414714624661158,0.937856267726476,0.0104119242265286,0.0231913933639086,0.3519712866650729,0.02248664393561,0.1391806538442713,0.0192942197070898,0.351358737061522,0.3699772435974742,0.0394734512273189,0.8950642337827344,0.6049488234350446,0.3619096971233138,0.1302428764187633,0.841423043710586,0.0065219749053461,0.521669223432079,0.0220577935022718,0.0269568595487852,0.8541546787831628,0.0,0.025698313217247,,,0.0,0.1745779985983182,0.4881489817598929,0.0,CCCCOP(=O)(CC)SC,0,4.761335174,CCCCOP(=O)(CC)SC
10792,0.9965233013904504,0.9361511323041408,0.0107009244046794,0.2754029983028291,0.4657941545144052,0.032587057488373,0.011462183295437,0.0248638098914518,0.3252483725046134,0.4641316884446756,0.0281539652638927,1.0,0.6186302376440738,0.3568418822540606,0.2209830655494198,0.9480688385637274,0.0116527067245972,0.5010652538620346,0.0097088773549325,0.1139846932512308,0.9966169357871636,0.0173026177257567,0.0299046524681233,0.1485141418161957,0.0239506741958061,0.0159805426828953,0.0608763195688047,0.4131885464236894,0.12279215910946,N#CCCN1CC=C(c2cccc(C(F)(F)F)c2)CC1,2,2.735805023,N#CCCN1CC=C(c2cccc(C(F)(F)F)c2)CC1
7972,0.5959019240683434,0.9378703994458742,0.0247748371899681,0.0212417452304925,0.4723658723596974,0.0335766908642588,0.142907053613737,0.028614201229076,0.349008728405942,0.4707586902033432,0.0571882855692835,0.8650168111290537,0.7350076441350435,0.3591903953089872,0.1885409556313992,0.8269887671611588,0.006668792743928,0.4522789004558145,0.0466155421059247,0.0824839802612221,0.8557446230364788,0.0166750357136659,0.0592126495930627,0.0466126990490097,0.0349164124699611,0.0031415841091483,0.174834982377599,0.4879924814753245,0.1224782065955756,CCOP(=S)(Oc1cnn(C)c(=O)c1SCC)OC(C)C,1,3.613,CCOP(=S)(Oc1cnn(C)c(=O)c1SCC)OC(C)C
8260,0.5732463540692547,0.7060793893070243,0.0103010748431283,0.2144586431464092,0.1611874666934929,0.0,0.2870339585775994,0.0203986965414076,0.3456152977630563,,0.0103079165089854,1.0,0.6459937053042618,0.3636803999951654,0.1904312291098941,0.749024034910719,0.0,,0.0093460965140712,0.0,0.572243548436573,0.0,0.0107786748347025,,,0.0,0.5826847821865326,0.5357766587238227,0.2536106741608438,CC(N)=[Se],0,4.086463052,CC(N)=[Se]
722,0.5769657959600438,0.935435158866974,0.0174271066331479,0.2628910137245197,0.3212709828990951,0.0126340903972739,0.0075847680549966,0.0108867060429725,0.3253957904737368,0.3348212864875555,0.055728576460387,1.0,0.55984411157485,0.3603518651388678,0.1519930450829431,0.965378289980108,0.0055595223406923,0.5134223432728988,0.0158114976383326,0.0,0.7231255862989217,0.0132649096833686,0.0114820164877519,,,0.0192381951286237,0.0347353636263513,0.4883122355815839,0.1189907562097517,N#CC1(O)CCCCC1,0,4.097503722,N#CC1(O)CCCCC1
11547,0.4402825073240171,0.9375305489501408,0.0233258773926641,0.2638107968005077,0.4907366049433735,0.0487071835181099,0.0115910254612745,0.0371019922822408,0.3524254250360935,0.3459213332886306,0.0285147803335563,1.0,0.5166691608921682,0.3568695526249643,0.1820071501790921,0.9481790634820922,0.0,0.38211713173861,0.0211634130134156,0.0236892679203112,0.8537664307991928,0.0176865462444915,0.0246734054540084,0.1840272913889303,0.0222338363809502,0.012091962873991,0.0347748478628716,0.488190451501392,0.0,CC(C)(c1ccc(OCCO)cc1)c1ccc(OCCO)cc1,2,1.876879675,CC(C)(c1ccc(OCCO)cc1)c1ccc(OCCO)cc1
1214,0.5957442766627741,0.71072641717944,0.0121578020150834,0.3101193132894483,0.3199667788572504,0.0,0.0059160701747579,0.0149877504587259,0.3527100143131459,0.3361943385486128,0.0389142321660431,1.0,0.5478968668201051,0.3618976447270294,0.1422992400190493,0.972839152535288,0.0,0.4949440239973931,0.0110306926958926,0.0286317194552897,0.7335247562524517,0.0063445084526332,0.0203427059816535,,,0.0045885772876808,0.0187863139315261,0.5276571828195031,0.4254596296138268,CCCCn1cnnc1,0,3.398547596,CCCCn1cnnc1
4249,0.5740450289402139,0.7270749966934097,0.0116946099487321,0.2746543794150369,0.4466519374215156,0.0235816948864559,0.0072722984695381,0.036560109782323,0.3490545793696314,0.3923950181285182,0.1047680427197883,1.0,0.5035399469028294,0.3607739079253413,0.1245534963092308,0.9673061833111553,0.0,0.412122068123705,0.0106104416228156,0.0264315859727644,0.8565491737295404,0.0145902112202397,0.0198563861396343,0.1206207142683359,0.0305022958324329,0.0353451091397897,0.0348393160267588,0.4879542146248636,0.0774319112671769,CC(C)C(=O)OC1CCC(N2CCCCC2)CC1,2,1.905472062,CC(C)C(=O)OC1CCC(N2CCCCC2)CC1
9920,0.5741378024366466,0.9390868807429418,0.0092915536728755,0.2502972887703628,0.4856847593634364,0.0126340903972739,0.0115753111611892,0.0367047201832398,0.3526899199778384,0.3152213352900293,0.0454203295042605,1.0,0.4852852427849269,0.3569007738091662,0.1796110253599996,0.9483561529090204,0.0,0.5368901819060117,0.0084301646881341,0.0264315859727644,0.7120851958534871,0.0199615008893156,0.0129323726120869,0.2052627982878486,0.0217606316467063,0.0280121872908369,0.0347353374063549,0.4883121363630653,0.0606730878709334,CN1CCCCC1C(CO)(c1ccccc1)c1ccccc1,1,2.857664858,CN1CCCCC1C(CO)(c1ccccc1)c1ccccc1
2776,0.5747718636809627,0.7373790159471948,0.0063857162651675,0.2800526765507884,0.4570702599305724,0.0,0.0660274111761931,0.0309188188853724,0.3529456798012132,0.3170196881211241,0.0182982050323845,1.0,0.540537346963825,0.3571822519797416,0.2031433415768166,0.9496263503871636,0.0,0.529305576474624,0.0057937177852409,0.0998814392311982,0.7151879703418845,0.0167359490870049,0.0192487078201325,0.1947193256920031,0.0391923478606474,0.011453671630525,0.2040017856530557,0.5354074907893005,0.1326841854417293,CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1,1,3.367126819,CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1
1914,0.5815759888530894,0.9378647541316016,0.0311447178289356,0.0244090692892337,0.4444906487425835,0.0458596679481173,0.1391438434510586,0.0175337486956295,0.3472969943458042,0.4993339759090602,0.0205244918101572,0.8521102972847217,0.7534041766086805,0.3574391950535561,0.2182347991408048,0.8419602213836416,0.011634034731707,0.4550110577620712,0.040868518884359,0.0782451016980705,0.9952013639447522,0.0094099417609976,0.0510603706358633,0.0705551956097089,0.0048356959214902,0.0060459814369954,0.1745771099321841,0.4852852281147496,0.070031427805784,CCOP(=O)(Oc1ccc([N+](=O)[O-])cc1)SCC,0,4.21143527,CCOP(=O)(Oc1ccc([N+](=O)[O-])cc1)SCC
5366,0.4414800975539297,0.7403157911289739,0.0140659949721886,0.3381487669046606,0.4028993257209665,0.0353011962482369,0.0111864907639536,0.0127756549743119,0.3473616592893767,0.4551844533923204,0.0103079165089854,1.0,0.5522321173152182,0.3570536381982061,0.2377075561552503,0.9490426283209216,0.0,0.4198525609978077,0.0127619834413893,0.0,0.8556766480635851,0.0272792281255062,0.0191589122701611,0.1355510272095801,0.0305022958324329,0.0126407582727362,0.0348118413813585,0.4879971454378623,0.0,CC(=O)C=Cc1ccc2c(c1)OCO2,2,1.677145955,CC(=O)C=Cc1ccc2c(c1)OCO2
6792,0.5743855839917902,0.7457490866491586,0.0209861636216077,0.2721277789379323,0.4631725939564413,0.0362157852837298,0.0106989403899359,0.0564793841183657,0.3490792013645015,0.3695034121546861,0.0384466847597221,1.0,0.5740526484146244,0.3574383581750578,0.1512411428756971,0.9509901848107672,0.0120557532589529,0.3794000766514477,0.0190406063109498,0.055712786337184,0.8556674572570608,0.0094099417609976,0.0316956991049565,0.1009195904748148,0.0517037519942984,0.0060459814369954,0.034808569426971,0.4880048517607421,0.1288453824375685,CCOc1ccc(N(C)C(=O)C(C(C)O)N(C)C)cc1,2,2.317394675,CCOc1ccc(N(C)C(=O)C(C(C)O)N(C)C)cc1
6092,0.4422704703258897,0.729872049276327,0.0104119242265286,0.2753903093546189,0.4330133754960958,0.0235816948864559,0.0109194483492375,0.0127756549743119,0.3491351998931569,0.4182319273882189,0.0584224106444807,1.0,0.4738125491029075,0.3572673838400751,0.1534107102517292,0.9501185458731032,0.0,0.4149169372453002,0.0094466694204486,0.0,0.8565240798408104,0.0051802694592421,0.0125421887834657,0.1292661364145824,0.0190096627068851,0.0069812980203296,0.0348392952063664,0.4879542929466195,0.0,CCCCC(CC)COC(=O)c1ccccc1,2,1.808385401,CCCCC(CC)COC(=O)c1ccccc1
4285,0.5751576123631594,0.7288168024865234,0.0051901264870642,0.2848513995972128,0.456541820844167,0.0230189902985977,0.0109695147325649,0.0067413735579888,0.3527080325161749,0.4489811020456126,0.047921164468303,1.0,0.4948520900586279,0.3572480459845773,0.1746909985113027,0.9500485516707988,0.0,0.5082213989621592,0.0047089671521703,0.0819812683068584,0.8533591512121951,0.0115247779118753,0.014119949109919,0.1247660453442987,0.0145070877644708,0.0139625960406593,0.0347525929836278,0.4882403304426539,0.0729756186243683,CCCCOC(C[n+]1ccccc1)c1ccccc1,1,3.0109255010000004,CCCCOC(C[n+]1ccccc1)c1ccccc1
4888,0.4421535236485401,0.9378590293690228,0.0140659949721886,0.0244085968882533,0.4080126493671032,0.0336788742236962,0.1391447429028622,0.0371904561311461,0.3516032023393896,0.4588879038721056,0.0307410671113289,0.8689580773369557,0.6251571121276467,0.3637467136490235,0.1382382557174205,0.8419566380171976,0.0067472271147498,0.5415220189020554,0.0253731075232125,0.0251673370741379,0.8545975540927186,0.0,0.0395556293166745,,,0.0,0.1745784230836269,0.488126134594662,0.0,CCOP(=O)(OCC)SCC[S+](C)CC,0,4.135736744,CCOP(=O)(OCC)SCC[S+](C)CC
468,0.5819428524518464,0.9441836521441448,0.093849838674558,0.2582055572377044,0.8374041733609985,0.0,0.0109674353586042,0.3882146480290123,0.3524254250703221,0.4348286928787583,0.9329793894003016,1.0,0.4873834387698766,0.3604413610648657,0.1211690368800836,0.9659192268921232,0.0,0.4949835724333281,0.0851493328065228,1.0,0.7278828441795137,0.2064333100589603,0.2285271678108851,0.0,0.3022717027062274,0.0659322073490638,0.0181072632815238,0.5347737862132513,0.2622926580646889,CCCCN(c1nc(NCCCN(CCN(CCCNc2nc(N(CCCC)C3CC(C)(C)N(C)C(C)(C)C3)nc(N(CCCC)C3CC(C)(C)N(C)C(C)(C)C3)n2)c2nc(N(CCCC)C3CC(C)(C)N(C)C(C)(C)C3)nc(N(CCCC)C3CC(C)(C)N(C)C(C)(C)C3)n2)c2nc(N(CCCC)C3CC(C)(C)N(C)C(C)(C)C3)nc(N(CCCC)C3CC(C)(C)N(C)C(C)(C)C3)n2)nc(N(CCCC)C2CC(C)(C)N(C)C(C)(C)C2)n1)C1CC(C)(C)N(C)C(C)(C)C1,3,2.563065169,CCCCN(c1nc(NCCCN(CCN(CCCNc2nc(N(CCCC)C3CC(C)(C)N(C)C(C)(C)C3)nc(N(CCCC)C3CC(C)(C)N(C)C(C)(C)C3)n2)c2nc(N(CCCC)C3CC(C)(C)N(C)C(C)(C)C3)nc(N(CCCC)C3CC(C)(C)N(C)C(C)(C)C3)n2)c2nc(N(CCCC)C3CC(C)(C)N(C)C(C)(C)C3)nc(N(CCCC)C3CC(C)(C)N(C)C(C)(C)C3)n2)nc(N(CCCC)C2CC(C)(C)N(C)C(C)(C)C2)n1)C1CC(C)(C)N(C)C(C)(C)C1
2034,0.5760790020794337,0.7287928355920023,0.0357924741186484,0.1184536421671863,0.4536745668266612,0.0471633897729119,0.1356452841370561,0.0485050530126838,0.3485111143906588,0.4999905601163871,0.0177241567708261,1.0,0.7284974428500882,0.3601624441915833,0.2068748278341418,0.8493601230258226,0.0117884279237596,0.4192115115999394,0.0415617535604604,0.0828098565515553,0.8566989392005047,0.0103605389184842,0.0511035226635688,0.0748442830293313,0.0349164124699611,0.0036275888621972,0.174501698122761,0.4879030503198917,0.2004918862266111,CCOC(=O)C(=O)Nc1cc(SCCOC)ncn1,2,2.2512198430000003,CCOC(=O)C(=O)Nc1cc(SCCOC)ncn1
9044,0.4423342601669353,0.9379373409521936,0.0171697777073972,0.2565385544506696,0.4832079935734046,0.0354438884111308,0.0105545001791638,0.0181134609416756,0.341744521371714,0.3993553433348647,0.079130109433094,1.0,0.4903609697023267,0.3580665676653895,0.1662384911500914,0.9539965336772064,0.0060587090966886,0.4178633715622026,0.0155780248199565,0.0243809785274503,0.8566079699824541,0.1660461314261944,0.018493003841415,0.1223470981243403,0.1357217662735702,0.1806471968023237,0.0348439345895,0.4879131002650209,0.0,C=CCC1=C(C)C(OC(=O)C2C(C=C(C)C)C2(C)C)CC1=O,2,2.644911321,C=CCC1=C(C)C(OC(=O)C2C(C=C(C)C)C2(C)C)CC1=O
5172,0.4406872127268217,0.9351948028987188,0.00730814149132,0.2654988946608002,0.2993397642057884,0.023439002723562,0.006933375310377,0.0192702757891084,0.3544866048859644,0.3299655698102032,0.038263808228407,1.0,0.5048191033865701,0.3609596214517878,0.1143505040082547,0.9680778454496936,0.0,0.5094656590461175,0.0066306280418814,0.0,0.8539544377721688,0.0155408083777263,0.013075353695266,,,0.0064127317095412,0.0347834749216326,0.4882011706229836,0.0,CC1(C)CCOCO1,2,1.47,CC1(C)CCOCO1
5048,0.4425835893699612,0.7500083413603792,0.0251786456580692,0.2844131240074102,0.4340547808543773,0.0480779788084048,0.0111478231733023,0.0239720485417469,0.3472590925939145,0.4378300555436317,0.029998971518738,1.0,0.5474367989583362,0.3570624891630131,0.1902990857860291,0.9490886890073296,0.0118500928581839,0.4146689490241343,0.0228444173057236,0.0,0.8565849789142637,0.0084593446035109,0.023861372276178,0.1304085485433886,0.0577077557853382,0.0060459814369954,0.0348570596376895,0.4878636074759666,0.0,CC(C)CCOC(=O)c1ccccc1C(=O)O,2,2.072373071,CC(C)CCOC(=O)c1ccccc1C(=O)O
6901,0.5750394528287475,0.7456368823499818,0.0202102179378055,0.2833820504136998,0.4350526825761115,0.0360730931208359,0.0110666677539145,0.0323650880145317,0.3418292510522756,0.4427023318054324,0.0088237253238037,1.0,0.580240610663992,0.3571681955698904,0.1817587005037748,0.9496244496605172,0.0,0.4601424905469743,0.018336595966308,0.1121636403355436,0.8540116218990523,0.0094099417609976,0.0247886594695565,0.1263297981454804,0.0456588129002588,0.0060459814369954,0.0347848274061395,0.4881499280958593,0.0680427434474034,C=CC(COC)c1ccccc1O/C(O)=N/C,1,3.3715905489999995,C=CC(COC)c1ccccc1OC(O)=NC
5140,0.4399949701915489,0.7399411304477397,0.011662938696332,0.3382416416391673,0.3873004179376212,0.0243535917590549,0.011183277831959,0.0119034857091006,0.3523546225733786,0.3827326597134032,0.0205244918101572,1.0,0.5055086404785324,0.3570505331154084,0.1794735031880835,0.9490265735753906,0.0,0.3846521022340591,0.0105817065067078,0.0,0.853600740123014,0.0144410045370474,0.0124002147385051,0.110086526023928,0.0239506741958061,0.0052359735152472,0.0347574540087396,0.4882121353229516,0.0,C/C=C/c1ccc(OCC)c(O)c1,2,1.871,CC=Cc1ccc(OCC)c(O)c1
12143,0.5742229439976752,0.9381401366434268,0.0222371780914111,0.2396082125120149,0.5550144111816001,0.0369876821563288,0.0096890478150694,0.084670901898263,0.3545281673338561,0.2957715813449916,0.141639195086515,1.0,0.5047923710589485,0.358894595528055,0.1327002295664494,0.9581048821490242,0.0,0.4961180135026622,0.020175643397209,0.1101266108561084,0.8532407225115625,0.108780398040923,0.0333333631750455,0.3756893172655184,0.1270871457886929,0.1024779007402882,0.0347626120256072,0.4882075569082739,0.0867807430987681,CC12CC(N3CCOCC3)C(O)CC1CCC1C2CCC2(C)C(O)C(N3CCCC3)CC12,2,2.6085999330000003,CC12CC(N3CCOCC3)C(O)CC1CCC1C2CCC2(C)C(O)C(N3CCCC3)CC12
5462,0.5746763216794275,0.938939770865354,0.0184207921772006,0.2510555594568858,0.5131143447120543,0.0473072791171139,0.011469045573516,0.0494419711590235,0.3491217382121077,0.4419786719003591,0.0456948776905304,1.0,0.5289264976187742,0.3569764720335343,0.1802527647696907,0.9486996698777396,0.0114845687697843,0.4214874713577687,0.0167130619062157,0.0280895348853616,0.8565258680318423,0.0261477517557235,0.0259285062693605,0.2101349203133288,0.0299713482818298,0.0296705165864011,0.0348413007949551,0.487940406855551,0.0534113070910673,C[N+]1(C)CCCCC1COC(=O)C(O)(c1ccccc1)c1ccccc1,3,1.843715773,C[N+]1(C)CCCCC1COC(=O)C(O)(c1ccccc1)c1ccccc1
9869,0.5761600196340597,0.7465025442189492,0.0070547714721193,0.2981281100739231,0.4589645590291848,0.0,0.0660274189887333,0.0097176174564247,0.3548184012676956,0.3351472695480608,0.0097486974477096,1.0,0.5588815494874508,0.3572595981648493,0.2678866192257321,0.9500410722714876,0.0,0.472676079774608,0.0064007471130187,0.1291626395956177,0.7186507101774393,0.0346052354515135,0.0201118630866298,0.1945276070706831,0.0256924896526316,0.0217850536871554,0.2040017856640758,0.5351793090807836,0.1412895977061795,Clc1ccc(Cn2ccnc2-c2ccccc2)cc1,1,2.827283634,Clc1ccc(Cn2ccnc2-c2ccccc2)cc1
486,0.4394292735879608,0.9372770909221472,0.008008867950672,0.2565180704366888,0.4973393825646708,0.0126340903972739,0.0660696043199652,0.0052246875684245,0.3528608609378553,0.3398886074852921,0.0781134656542333,1.0,0.5123759767667612,0.3568642221966743,0.1969980077783952,0.948094770874228,0.0,0.5989776914734957,0.0072663924857671,0.0720351362330047,0.7122078740040011,0.0293951543708885,0.017643635659214,0.2204465081908515,0.0738832308180395,0.0104719470304945,0.2040105810883799,0.4883121210558231,0.0,CC(C)(C)CC(C)(C)c1ccc(O)c(Cc2ccc(Cl)cc2Cl)c1,2,1.960641988,CC(C)(C)CC(C)(C)c1ccc(O)c(Cc2ccc(Cl)cc2Cl)c1
3741,0.6045478575973784,0.9361847690383612,0.0201666699657554,0.2654291860202385,0.4850108668785271,0.0126340903972739,0.0660274575043328,0.0203817662843466,0.3530249467090121,0.3846373890559363,0.0489479309358998,1.0,0.6193687197862765,0.356916709501141,0.2263364552742281,0.948425496424696,0.0,0.521543189813319,0.0182970851816597,0.0463115495032625,0.7428491187227165,0.0545639763108902,0.0331811391560397,0.1519760961996283,0.0986914254877548,0.0178237566801532,0.2040017869137927,0.4883120208094977,0.1827148373526088,Cc1cc(-n2nc3ccc(Cl)cc3n2)c(O)c(C(C)(C)C)c1,2,1.918150821,Cc1cc(-n2nc3ccc(Cl)cc3n2)c(O)c(C(C)(C)C)c1
821,0.5736090895245118,0.7548852146251183,0.0195292860112037,0.2286580205445114,0.4561273825653095,0.0244962839219488,0.2092528498393263,0.0111961671869409,0.3491240470472286,0.3958788398041432,9.134120781371808e-05,1.0,0.7147265955670349,0.3572480032911991,0.3599607111675528,0.949318400735172,0.0,0.5601746394816726,0.0177187909699897,0.0640150561801103,0.855647186784291,0.0299780729717677,0.036032318870503,0.1709722432462722,0.1015539661638236,0.0105804675147421,0.5909140097974168,0.4880122874484326,0.0666963450524242,O=C(Nc1ccc(Br)cc1)c1cc(Br)cc(Br)c1O,1,3.040355303,O=C(Nc1ccc(Br)cc1)c1cc(Br)cc(Br)c1O
4477,0.5736091721340413,0.9352111508214858,0.0188285595518517,0.1184551461159902,0.4983040580273679,0.0353011962482369,0.1356454306175754,0.0178249165942156,0.3491134304197564,0.4654525764706512,0.04548751908293,1.0,0.6643639956154683,0.3572206601056299,0.2449734956289047,0.8493367399842485,0.006048062309157,0.3877975196436012,0.0261705069952048,0.0958176354068416,0.8566437457675891,0.0639766781018268,0.0386350770090466,0.1750572066333389,0.053600869051141,0.0354513417121665,0.2040017900114246,0.4879386572961179,0.0522139843163158,CC1(C)Cc2cccc(OC(=O)NCSc3ccc(Cl)cc3)c2O1,0,4.163001468,CC1(C)Cc2cccc(OC(=O)NCSc3ccc(Cl)cc3)c2O1
10519,0.5769656600409878,0.710998413438837,0.0094182386824758,0.3144926571837337,0.3502365945512978,0.0,0.0098225142798054,6.257541731269304e-05,0.3252485632102891,0.3208052003281719,0.0496900265284907,1.0,0.4554610625132194,0.3583463659470312,0.1494813004084573,0.9554896653607142,0.0,0.5109368927336806,0.0085451051525655,0.0265811120099755,0.7230446936224584,0.0,0.0056557998619832,0.059901640474699,0.0036267719411177,0.0,0.0177823959441551,0.5348788055525578,0.0967817549113201,CC(C)=CCC/C(C)=C\C#N,2,1.683,CC(C)=CCCC(C)=CC#N
5315,0.5763878033890075,0.9349748400967112,0.0331756368890912,0.0948151996777514,0.484474648685831,0.0476618015567111,0.1390472816929481,0.0664056984896524,0.3488841691341873,0.4921622072747189,0.0479622861404309,1.0,0.7040891941516588,0.3611230241431182,0.1696855880152594,0.8356139303366782,0.0119114438038247,0.4589258150251315,0.0482749950611518,0.1612971817005997,0.8569373370936985,0.0,0.063926456287516,,0.0406773778846502,0.0,0.1753680079920794,0.4876355901972613,0.2176488888241145,CO/N=C(C)/C(=N\OC(=O)N(C)SSC(C)(C)C)C(=O)N(C)C,0,4.261,CON=C(C)C(=NOC(=O)N(C)SSC(C)(C)C)C(=O)N(C)C
6932,0.574229439129972,0.740631086776984,0.0092915536728755,0.3230233927538857,0.4372625736242445,0.0126340903972739,0.0117772935765575,0.0244267053658224,0.3529475406185287,0.3406954109965114,0.0097486974477096,1.0,0.5144214205815277,0.3566238081232005,0.1981137800385651,0.94698510227162,0.0,0.5358794204303412,0.0084301646881341,0.0529704682847307,0.7122750957577301,0.0188451146673621,0.0125502733362516,0.1831492834614261,0.0426752498792811,0.0122172715355769,0.0347354081413464,0.4883121319645389,0.0736189805473742,CN(C)Cc1cc(-c2ccccc2)ccc1O,0,3.958672802,CN(C)Cc1cc(-c2ccccc2)ccc1O
2504,0.5740528547547006,0.7273870616454059,0.0147983926839406,0.3261204008078938,0.3523513388111225,0.0237243870493498,0.0060586170335904,0.0300654889675265,0.3472604746111594,0.3581175491743184,0.0402155468199098,1.0,0.5636621810776156,0.3617199668646767,0.1280938887091161,0.9713927891062996,0.0,0.4967296685458035,0.0134264830013828,0.0572634389105794,0.8558221534112588,0.0,0.0183267291214025,0.0387262411977756,0.0072535438822354,0.0,0.0348148421782131,0.4879712931289373,0.1187002806146388,CCN(CC)C(=O)CC(C)=O,2,1.521,CCN(CC)C(=O)CC(C)=O
744,0.574533013339454,0.7070387093623611,0.0118569251172826,0.2884371591375423,0.4301707140823152,0.0126340903972739,0.0054252548579174,0.0878323586307102,0.3524210607160413,0.2582461501951927,0.038263808228407,1.0,0.5003973576690758,0.362417013295946,0.0890374608103819,0.975291222876244,0.0,0.5307197939081668,0.0107577090928682,0.0286317194552897,0.7122418954945456,0.0,0.0261254287698207,0.0280503908439368,,0.0,0.0347353622434872,0.488312084142351,0.2267779474656577,CC(O)CN(CCCN(C)C)CCCN(C)C,2,2.261494756,CC(O)CN(CCCN(C)C)CCCN(C)C
5267,0.5741065701953023,0.7290663292182696,0.0275698252142758,0.2848713497954698,0.4716818070225508,0.0363584774466237,0.0660644296880581,0.0489664526702435,0.3417532633358443,0.4234665672851295,0.0184810815636996,1.0,0.6895803553813947,0.3572257577570843,0.2116230429358452,0.949982861794668,0.0119220905913562,0.4761796154441212,0.0250139185718647,0.1616810806547945,0.8556833773344513,0.0094099417609976,0.0422423911711514,0.1558048196081055,0.0305022958324329,0.0060459814369954,0.2040105773970108,0.4879123724569603,0.123461944837985,O=CNC(Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O,2,2.678,O=CNC(Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O
5663,0.441398477256077,0.7069823357375805,0.0067578534808685,0.3767006308789418,0.204328640270571,0.0118621935246749,0.0084553718063602,0.0059087712177403,0.3416182798700746,0.310948578420672,0.0103079165089854,1.0,0.5152304521268286,0.3594693359704935,0.1556474179047399,0.9607614390647116,0.0,0.5255628888029582,0.0061313553995079,0.0,0.8556379347232838,0.0,0.0055040273575607,0.0129087470659252,,0.0,0.0348050350919549,0.4880212327626885,0.0,C=CC(C)=O,0,3.4820502760000003,C=CC(C)=O
412,0.4394279513316184,0.7391188472026822,0.008008867950672,0.2969776335375327,0.2991212361387174,0.0126340903972739,0.0660271635719735,0.0052246875684245,0.3543465752026088,0.3520378996449135,9.134120781371808e-05,1.0,0.6290768411273027,0.3574576954062128,0.2806691465134596,0.9508809260718364,0.0,0.6296198256754779,0.0072663924857671,0.0,0.7122055913581213,0.0146520146520146,0.0115931275885542,0.0554854058182344,0.0145070877644708,0.0060459814369954,0.2040017814861208,0.4883122532481209,0.0,Oc1ccccc1Cl,2,2.271510669,Oc1ccccc1Cl
2183,0.4422543661463345,0.7610551196435104,0.0147667214315406,0.2905337585552526,0.3736177274076022,0.0244962839219488,0.0661212826943142,0.0112589689847476,0.3473253132302157,0.4327957336954969,9.134120781371808e-05,1.0,0.7129141427478298,0.3572589282914634,0.4071056036193348,0.9496462684843298,0.0059250464290919,0.5882423185582731,0.013397747885275,0.0,0.8556588715424246,0.0174717961865183,0.0288197012917319,0.0612533319278681,0.088255949006193,0.0045344860777466,0.2040193788979244,0.4879530240944052,0.0,O=C(O)c1c(Cl)ccc(Cl)c1Cl,2,2.137163837,O=C(O)c1c(Cl)ccc(Cl)c1Cl
5509,0.5734063232492315,0.7399230600104476,0.0322650883825887,0.3223982644498487,0.3725031251828763,0.0243535917590549,0.0107052583244394,0.0185822838497767,0.3526359037856087,0.3612453745268922,9.134120781371808e-05,1.0,0.6335518595653682,0.3574051231954056,0.1703984939280895,0.9508849843331004,0.0,0.3856200180101208,0.0292738995348502,0.024880933399369,0.8536006469894759,0.0161929921688284,0.0240060263744644,0.0896593703181609,0.0239506741958061,0.0052359735152472,0.034757203838947,0.4882128521561515,0.1835813750050739,Nc1ccc(OCCO)c(N)c1,2,2.225815663,Nc1ccc(OCCO)c(N)c1
265,0.9965225533109174,0.9361792138013668,0.0,0.2747047090746016,0.3732488819438992,0.032587057488373,0.0660689120956468,6.257541731269304e-05,0.3531034950988957,0.4673059417102088,0.009205005846731,1.0,0.7129141427478298,0.3572679364111183,0.3693589306029578,0.9498704065431868,0.0116527067245972,0.6346669208614668,0.0,0.0219728006738215,0.9966156826149034,0.0149541498338411,0.0284834550380873,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.2040105727858668,0.4131888040399732,0.0,FC(F)(F)c1ccc(Cl)cc1Cl,2,2.00000202,FC(F)(F)c1ccc(Cl)cc1Cl
216,0.5739686483705044,0.938978325996492,0.0153486806943922,0.0300093552650402,0.3974953861602071,0.0336788742236962,0.1357341391482959,0.0246946201018974,0.3515861128708497,0.5133197294030665,0.0307410671113289,0.8543671913602032,0.6956255237782285,0.3607341871934774,0.1530604963527568,0.8699374072211191,0.0076890528130231,0.4555967317601931,0.0174493992564788,0.0814786027649354,0.8546334191349911,0.0,0.0389937217532764,,,0.0,0.2040017852280919,0.488126094005244,0.0940969732739828,CCOP(=O)(OC=CCl)N(CC)CC,1,3.5023821930000003,CCOP(=O)(OC=CCl)N(CC)CC
5361,0.4421265171525059,0.9376437571918516,0.0184207921772006,0.0246655102136683,0.3995029011585659,0.0345934632591891,0.1391478333313801,0.0116880501430359,0.3505221858460108,0.4668969470976526,0.0277482026646801,0.8393208923295441,0.6782216227165012,0.357227749779276,0.2090085338930483,0.8418900513336259,0.0067472271147498,0.5571044154049664,0.0293241859880389,0.0214165510182173,0.8541592476468436,0.0125062767852494,0.031696589150616,0.0701061777941832,0.0048356959214902,0.0060459814369954,0.1745771191434114,0.4881274651623587,0.0,CCOP(=O)(O)Sc1ccc(C)cc1,0,3.666968889,CCOP(=O)(O)Sc1ccc(C)cc1
8156,0.5740444616244453,0.7406408778890078,0.0092915536728755,0.3220064705463445,0.4566477250553636,0.0126340903972739,0.0117826045548851,0.0234099256996943,0.352465869471077,0.3408807115715154,0.0301818480500531,1.0,0.4983222725072073,0.3566238062082097,0.1826121269545204,0.9469850929574188,0.0,0.5440509747347988,0.0084301646881341,0.0529704682847307,0.7122890714431808,0.0188451146673621,0.0129608452420067,0.2029007799814724,0.0426752498792811,0.0122172715355769,0.0347354130272214,0.4883121147601256,0.0698056087687256,CCN(CC)Cc1cc(-c2ccccc2)ccc1O,0,3.959996539,CCN(CC)Cc1cc(-c2ccccc2)ccc1O
11620,0.4406535925900126,0.5148472200186268,0.0182703537283002,0.3211439959840463,0.4054316645870758,0.0585975068089051,0.0039278314854317,0.0668505568240739,0.6445293734575883,0.3028427819519869,9.134120781371808e-05,1.0,0.5372881108321136,0.3639757412485,0.1227423945211069,0.982489145102696,0.0,0.4949829597160091,0.0165765701047035,0.0,0.8538843381956654,0.0,0.033225307107733,,,0.0,0.0347920859577939,0.4881881474358197,0.0,C1COCCOCCOCCOCCO1,2,2.193726381,C1COCCOCCOCCOCCO1
9175,0.5742748982015315,0.7731638309020613,0.0667709178724836,0.2183149652130272,0.5482304284137378,0.0978424435249015,0.420112708815191,0.0834059725500679,0.3468366475285773,0.3964213634868633,0.0657420298527717,1.0,0.7511351364456588,0.3572205575506784,0.2561551952976872,0.8652743103816102,0.0428378387108608,0.5093900042878765,0.0605808085343294,0.0914111896735886,0.856036819184605,0.0334329433986469,0.0852607152947387,0.0333324298221287,0.3673722522402899,0.0091010705223466,0.9999738188537428,0.4879708533399221,0.1189761367775642,CC(=O)Nc1c(I)c(C(=O)NC2C(O)OC(CO)C(O)C2O)c(I)c(N(C)C(C)=O)c1I,3,1.897088066,CC(=O)Nc1c(I)c(C(=O)NC2C(O)OC(CO)C(O)C2O)c(I)c(N(C)C(C)=O)c1I
4884,0.5769661256742948,0.7357666197770404,0.0265880163898731,0.2895122218549235,0.3529247869677793,0.0354438884111308,0.0068652787723714,0.0186218507747396,0.3253622066436326,0.4460743534708777,0.0205244918101572,1.0,0.6527743873413437,0.3608804916984756,0.1952664794824986,0.967767550157031,0.0175394403258936,0.4118767064347383,0.024123129972522,0.0,0.8565801357057772,0.0,0.0234576151734864,0.0361956852362891,0.0345428495674741,0.0,0.0348438857172098,0.4879131960106366,0.0974442437425345,CCOC(=O)C(C#N)C(C)=O,2,2.491790173,CCOC(=O)C(C#N)C(C)=O
8593,0.6045480019326381,0.9372776651960614,0.0201666699657554,0.2565186192031444,0.4997289359721859,0.0126340903972739,0.0112745327339585,0.0203817662843466,0.3529364168348556,0.3804470532198923,0.0686389859456524,1.0,0.5394396130767601,0.3571096172885806,0.1858579357610176,0.9493763109622748,0.0,0.5215485662151572,0.0182970851816597,0.0,0.7428485707977216,0.0486558791498713,0.0272956731126909,0.1624121435428375,0.0534730385728846,0.0193352520394021,0.0347354325354179,0.4883120027815302,0.1675813203148398,CC(C)(C)CC(C)(C)c1ccc(O)c(-n2nc3ccccc3n2)c1,3,1.5097937280000002,CC(C)(C)CC(C)(C)c1ccc(O)c(-n2nc3ccccc3n2)c1
12309,0.574136757013503,0.9368171495029584,0.0092915536728755,0.2547343868680361,0.4280326752688913,0.0126340903972739,0.0110970132429666,0.0305343118756277,0.3526369222136692,0.3331901184771542,0.0467216441581272,1.0,0.4971945027496164,0.3571485090288098,0.1513144704749195,0.9495297725565892,0.0,0.5372730339939575,0.0084301646881341,0.0523209873756009,0.712255255906309,0.0379890448400496,0.0128729251965875,0.0996560207766286,0.0072535438822354,0.0440240316156418,0.0347354047788757,0.4883121401966722,0.0824803785726364,CCCC1(c2cccc(O)c2)CCN(C)C1,1,2.977482099,CCCC1(c2cccc(O)c2)CCN(C)C1
11455,0.4423333059344827,0.710281815563198,0.0171697777073972,0.2919847914890013,0.3339282414597817,0.0354438884111308,0.0660243701476995,0.0245658582939253,0.3488820524175074,0.4104009911220816,0.0197823962175663,1.0,0.6545979702992474,0.3618854055334252,0.1926969872295629,0.9719923379728882,0.0059250464290919,0.4104279630065099,0.0155780248199565,0.0,0.8565766360147637,0.0,0.0234582984075118,0.0456037057445697,0.0072535438822354,0.0,0.2040017814159306,0.4879132253583217,0.0,CCOC(=O)CC(=O)CCl,1,2.915368172,CCOC(=O)CC(=O)CCl
2535,0.574053244585299,0.7272422131090217,0.0184524634296007,0.3140936854189343,0.4073010737524496,0.0354438884111308,0.0058806177028341,0.0369323727240981,0.3488757285073278,0.3937117168938256,0.0591645062370716,1.0,0.5528082331827718,0.361939627810609,0.1242762818477655,0.9726661376353586,0.0,0.4102560527582489,0.0167417970223235,0.085352973795941,0.8565772749660328,0.0,0.0250786004314926,0.0609940721753572,0.0048356959214902,0.0,0.0348438883370614,0.4879127968831617,0.0873387613434645,CCCOC(=O)CCC(=O)N(CC)CC,3,1.293,CCCOC(=O)CCC(=O)N(CC)CC
10173,0.5745162812017777,0.942285953055333,0.0173637641283477,0.0312209031204921,0.5145009497784114,0.0208265225705754,0.1359188121092864,0.0590984719033192,0.3467581238070734,0.4128280566575492,0.0408943097198593,1.0,0.6397809277857753,0.3574195919885734,0.2025675901760021,0.8463933549473605,0.0099489743934044,0.4957853008779366,0.0278515112875127,0.1595601133401187,0.8550257633801419,0.0341828646748677,0.0465158761528626,0.2138632064006004,0.0803187759551967,0.0187328758866676,0.1745516276024199,0.4879905376057426,0.1503827576699718,CC(CN1c2ccccc2Sc2ccc(S(=O)(=O)N(C)C)cc21)N(C)C,2,2.472226607,CC(CN1c2ccccc2Sc2ccc(S(=O)(=O)N(C)C)cc21)N(C)C
5226,0.5752575121955565,0.7671969102768275,0.0524080049090441,0.260062374088949,0.5653810217089876,0.0748899533481506,0.0106693990549551,0.0613419904222518,0.349034965025827,0.4206288261980427,0.1423716347689643,1.0,0.5493983543166517,0.357812292908601,0.1564611722526016,0.9526664244222832,0.0415561128961072,0.4755404839262647,0.0475494333794292,0.1081696884886251,0.8556836134918177,0.0805002774863144,0.0492062213180923,0.2426293351400744,0.3767101227877417,0.0415167283812965,0.0348210640637006,0.4879937291649713,0.0379479101356095,CCC(C)CC(C)/C=C(\C)C1OC(c2c(O)n(C)cc(C3C(O)C(O)C(O)C3O)c2=O)CC=C1C,0,4.993,CCC(C)CC(C)C=C(C)C1OC(c2c(O)n(C)cc(C3C(O)C(O)C(O)C3O)c2=O)CC=C1C
9980,0.5740443431501203,0.7409552248093415,0.0049367564678635,0.3071677817370392,0.4680619203218299,0.011719501361781,0.0117855584443533,0.0254350015223226,0.3527250285092884,0.3405813830779519,0.0286976568648714,1.0,0.4976753699907932,0.3566248202268782,0.1920268691475707,0.9469929811637328,0.0,0.3754214599144718,0.0044790862233077,0.0529704682847307,0.8535894555977039,0.0222733964948232,0.0136209914555912,0.2168400486016171,0.0426752498792811,0.0294244363643801,0.0347571885980037,0.4882211853407867,0.0685669162636095,COc1ccc(-c2ccccc2)cc1CN1CCCC1,0,3.979957893,COc1ccc(-c2ccccc2)cc1CN1CCCC1
9819,0.995656228894575,0.7462654754970353,0.0147667214315406,0.2869652354294887,0.4470649528446062,0.0353586364180732,0.0118107155885365,0.0112589689847476,0.3473099218865277,0.4036829526145723,0.0190403006249754,1.0,0.5640470209513523,0.3566149495068882,0.2414985508322469,0.9469535889659154,0.0117990747112911,0.580791468362296,0.013397747885275,0.024338748829441,0.9951928979247602,0.0200150242312738,0.0171389956838205,0.2082845872782296,0.0768358757046633,0.012091962873991,0.0608287746598581,0.4132596162753433,0.0,CC(C(=O)O)c1ccc(-c2ccccc2F)cc1,1,2.860231342,CC(C(=O)O)c1ccc(-c2ccccc2F)cc1
439,0.5815760623322543,0.9361355368172448,0.0170787228567469,0.24768581511327,0.2713724998723041,0.012180793724421,0.0662862603206522,0.0095452835706505,0.3472372716914616,0.4449584529109658,0.0168850332216067,1.0,0.8753986084830683,0.3636906629455541,0.2938971545360744,0.9806875323102724,0.0093110483594732,0.5218667910511695,0.0154954113611465,0.0302896683678868,0.995200524228322,0.0,0.0284967160676762,,,0.0,0.2040149786229929,0.4852885212324802,0.1731703957510053,CC(Cl)(Cl)[N+](=O)[O-],1,2.545448931,CC(Cl)(Cl)[N+](=O)[O-]
12938,0.440907575660584,0.7042521414019701,0.0153170094419921,0.0602154622304323,0.3660883733957653,0.0344912798997517,0.1355784630843082,0.018366848283712,0.3524254231748899,0.3571486291722542,0.0584224106444807,1.0,0.554538322618765,0.3619096757563486,0.1119586039854673,0.8719883851501312,0.0085386108424209,0.5511808175156001,0.0187783983764659,0.0,0.8535572641873083,0.0,0.0258376032119171,,,0.0,0.165057783019065,0.4882716093496854,0.0,CCCCOP(O)OCCCC,2,1.81115257,CCCCOP(O)OCCCC
3667,0.9965230344210544,0.936150100344999,0.0128031037827352,0.2754060473377658,0.4232891460038415,0.044449251013048,0.0109131511776154,0.0253613566513157,0.3490191023952666,0.4646147596814861,0.009205005846731,1.0,0.7267445202766194,0.3572514064291702,0.2129822693159068,0.9501069949076094,0.0176391040993299,0.511519676101942,0.0116161706865896,0.0865446392749989,0.9966167369591844,0.0088432731222457,0.0358627229356661,0.0745476722007912,0.017271424783737,0.0060459814369954,0.0608763087409682,0.413188542175763,0.1557250239895427,CN(C)C(=O)Nc1cccc(C(F)(F)F)c1,3,1.62979393,CN(C)C(=O)Nc1cccc(C(F)(F)F)c1
8686,0.3450758719489757,0.7024466308562987,0.0,0.0538741959342211,0.1611874666934929,0.0,0.1359995811412818,0.0067999479165594,0.3513009997544082,0.2180719096210818,9.134120781371808e-05,1.0,0.717940151628265,0.3674385159856468,0.3153580783055346,0.869611478919882,0.0065778362766854,0.73694262386035,0.0048813778488173,0.0,0.1466704858198238,0.0,0.0169787907583816,,,0.0,0.2040529842005448,0.8019958819867448,0.0,CP(Cl)Cl,2,2.148792142,CP(Cl)Cl
4438,0.5736621167285108,0.9409870560899112,0.04729705655298,0.0319140916185582,0.4988392307997419,0.043617216017432,0.1359210853928208,0.0145434800792156,0.3456821056601205,0.4410248927400414,0.0073150520623366,1.0,0.7088773633995034,0.3566439162230733,0.2850335895265054,0.8463199030627243,0.015812355888072,0.3810713310930188,0.0459223074298234,0.0514198157113353,0.8562680488460938,0.032864027247408,0.0494493629087756,0.2261151395553372,0.0952312475885239,0.0152983287287616,0.1745509715504083,0.4879162513066359,0.0970944310051189,NS(=O)(=O)c1ccc(NC(=O)c2cc(=O)c3ccccc3o2)cc1,3,1.661936302,NS(=O)(=O)c1ccc(NC(=O)c2cc(=O)c3ccccc3o2)cc1
3941,0.5761087981371487,0.7613078464811875,0.0687899602129891,0.1172484724428993,0.533212151821256,0.094699573033617,0.1356452188697556,0.0713100297346448,0.346839320975411,0.4648722399643608,0.016936217706955,1.0,0.7545417047755115,0.3587555657376255,0.2495478653508654,0.8493889673897222,0.0350309446226628,0.374948357685215,0.0715001526553042,0.0495483156015883,0.8568967570893304,0.0950971446077182,0.0817417347302609,0.1378332025846227,0.1855828143076438,0.0813188178519289,0.1745017023944639,0.4876908506644339,0.1717997040458519,CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(N)=O)CSC12)c1ccco1,3,1.627766165,CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(N)=O)CSC12)c1ccco1
11856,0.9967357534260544,0.9361136838383156,0.00365407074566,0.2584994157161679,0.3352414470587185,0.0660312638424028,0.0660245087180273,0.0186132780802584,0.3524188357047771,0.5014237722975907,0.0271697636905497,1.0,0.8006363503714611,0.3639872700500624,0.2907968555705478,0.9823270090150744,0.0182148903882587,0.589464556252417,0.0033153140209407,0.0,0.9967382927852076,0.0,0.0398812207299384,,0.0072535438822354,0.0,0.2040017825716394,0.4130783334244361,0.0,FC(F)OC(Cl)C(F)(F)F,2,1.5874568059999998,FC(F)OC(Cl)C(F)(F)F
7511,0.4422723733395046,0.7610551196435104,0.0227755893822126,0.2948663133815245,0.3736177274076022,0.0371303743192227,0.0660677156125927,0.0164210811358595,0.3473253132302157,0.4420003805976276,9.134120781371808e-05,1.0,0.7207578537186394,0.357246083216531,0.349863754067783,0.94968657081428,0.0116319290416429,0.5892742534408993,0.0206641403710421,0.0,0.8556590429726062,0.0174717961865183,0.0288197012917319,0.0612533319278681,0.088255949006193,0.0045344860777466,0.2040105721215909,0.4879409643107241,0.0,O=C(O)c1c(Cl)ccc(Cl)c1O,2,2.122870923,O=C(O)c1c(Cl)ccc(Cl)c1O
2585,0.5763636503990293,0.7268725928918202,0.0129020764464854,0.277456484378966,0.3724783011076846,0.0128832962891735,0.0099699515535317,0.0116087563579285,0.3473536973394271,0.2987182412016536,0.038731355634728,1.0,0.5276495012900688,0.3582274650512447,0.1547071857554833,0.9548741876732753,0.0,0.6153320270932605,0.0117059679244266,0.0,0.7274918298167449,0.0094099417609976,0.0119255244667559,0.1038034652613759,0.0190096627068851,0.0128254634190825,0.0347619150563541,0.4877002089588704,0.0974754195702679,C=C(C)C1CC=C(/C=N/O)CC1,2,1.82,C=C(C)C1CC=C(C=NO)CC1
6719,0.4424438164060116,0.7421979809579514,0.0239276311882657,0.2854489648640201,0.3536839008054803,0.0473060819358058,0.0071791580037717,0.0249764364082313,0.346874162761805,0.4332256282962503,0.0205244918101572,1.0,0.5820728084764532,0.360712834011625,0.1771950154774189,0.9664139464252688,0.0232798059404961,0.4068603538721503,0.0217093802194644,0.0,0.8566516837427325,0.0,0.0231018308351444,,0.0615483608011545,0.0,0.03485067486923,0.4878982348771582,0.0,COC(=O)C(C(C)=O)C(C)=O,2,1.968628513,COC(=O)C(C(C)=O)C(C)=O
10200,0.9958090846563528,0.7430990363499882,0.002565371444407,0.2862886092497835,0.5398333440738057,0.0217247049922487,0.0116543106670895,0.0430490480227216,0.3544952102289378,0.3458871314757479,0.0090066018551187,1.0,0.5343455515484724,0.3570285473152285,0.2178829243817536,0.948989377155838,0.0,0.5416701760434437,0.0023275444047341,0.1431585972764485,0.995347248067596,0.0388658094691565,0.026682810131151,0.3229835951894783,0.0488630792756511,0.0299560274809125,0.0608378126377013,0.4132078749576591,0.0938788060060128,Fc1ccc(C(c2ccc(F)cc2)N2CCN(CC=Cc3ccccc3)CC2)cc1,2,2.9053548360000003,Fc1ccc(C(c2ccc(F)cc2)N2CCN(CC=Cc3ccccc3)CC2)cc1
7453,0.5760100764069895,0.7264588902805015,0.0495734278192363,0.2846808074920225,0.3658649136885566,0.0244962839219488,0.0062253867107904,0.0300069963975663,0.3468365280688116,0.4130489135470726,0.0279555612722805,1.0,0.6504507444933588,0.3616007217019321,0.1282055047103861,0.971303199052009,0.0119220905913562,0.5840964519284876,0.0449776404877785,0.0286317194552897,0.8556555505969456,0.0,0.0346094488776974,0.0469841897139952,0.0140064392381388,0.0,0.0348385714332378,0.4879526908108292,0.3672320203171609,N=C(N)NCCCC(N)C(=O)O,3,1.161876877,N=C(N)NCCCC(N)C(=O)O
10916,0.573932861021935,0.7060793893070243,0.0206021496862566,0.2703973687160455,0.1611874666934929,0.0,0.1358644398271146,0.0052306613833438,0.3456152977630563,0.3130132312467076,9.134120781371808e-05,1.0,0.6819447711684015,0.3669847345245912,0.1770366199698389,0.8453238579987393,0.0,0.6965653976632183,0.0302185664768951,0.0,0.5735360586723449,0.0,0.0161680122520539,,,0.0,0.1745121521579977,0.5357003129467349,0.5072213483216877,NC(N)=S,2,1.825379339,NC(N)=S
293,0.4395862751534527,0.9374671267185288,0.016017735901344,0.2458248985266578,0.4374658440910969,0.0252681807945478,0.0089360674476751,0.0227276163347605,0.3540929974620661,0.2556396827461651,0.114334194083324,1.0,0.4496427102819731,0.3593186303593535,0.1140020636558457,0.9601746328987985,0.0,0.6672935003756549,0.0145327849715342,0.0,0.7114618386437999,0.0219780219780219,0.0116821398249044,0.1595779029699106,0.0222338363809502,0.036275888621973,0.0347445872334849,0.4882608241327887,0.0,CC(C)(C1CCC(O)CC1)C1CCC(O)CC1,2,1.941420387,CC(C)(C1CCC(O)CC1)C1CCC(O)CC1
1116,0.9960895894298,0.957051889749954,0.0,0.2327301009806493,0.2971241360767507,0.0217247049922487,0.0665594982557055,0.0093366843901035,0.3522903059842364,0.4545565492957705,0.0136287389807715,1.0,0.5845240895729156,0.3640308746395861,0.5267616973569331,0.981211410894221,0.0091062253251235,0.6896528372812587,0.0,0.0,0.9959044281805042,0.0,0.0330186565877417,,,0.0,0.2040351455955256,0.4132243190394913,0.0,FC(F)(Cl)C(Cl)(Cl)Cl,3,1.309224677,FC(F)(Cl)C(Cl)(Cl)Cl
10567,0.5732555389130691,0.7399522068248173,0.0287218670203289,0.3383547690732827,0.3996697022692002,0.0362157852837298,0.0111722476915894,0.0183833551606811,0.3473140332057789,0.384975803147573,9.134120781371808e-05,1.0,0.6245599134452943,0.3570572449576706,0.2130748392729581,0.949056001647577,0.0058633814946676,0.380386356775081,0.0260591584202869,0.0265811120099755,0.8556555663659956,0.0144410045370474,0.0234083107149979,0.1212227031438462,0.0305022958324329,0.0052359735152472,0.0348088053183836,0.4880042592063588,0.075722113770625,COc1cc(/C=C/C(N)=O)ccc1O,3,1.587,COc1cc(C=CC(N)=O)ccc1O
5464,0.4395885592910755,0.935338110909235,0.016017735901344,0.2635675984751442,0.3343196884589607,0.0252681807945478,0.0075193971303786,0.0217108366686324,0.3524182482821885,0.2536332157609349,0.0764362752490004,1.0,0.4668856631917988,0.3604953871980086,0.0918327985214246,0.96581326174735,0.0111190446813847,0.6700486748755509,0.0145327849715342,0.0,0.7123343845478869,0.0,0.011108522847921,,,0.0,0.0347446052426282,0.4882607797621566,0.0,CC(C)(O)CCC(C)(C)O,2,1.72554589,CC(C)(O)CCC(C)(C)O
9322,0.4433973379821023,0.9412035013467251,0.0171697777073972,0.0319517777290334,0.4366696889528044,0.0311759196087684,0.1359090935178214,0.0085720004606992,0.346904967493189,0.4749313810327257,0.0073150520623366,1.0,0.6880548486563477,0.3574604682717516,0.3009197845372341,0.8462938540437251,0.0100431069485116,0.4841142862112166,0.0185880282322515,0.0219728006738215,0.8555160566675694,0.0169925217354017,0.0315488460180591,0.1178359527230707,0.011514283189158,0.0130272794573251,0.2040017874287066,0.4879656180920426,0.0,O=S(=O)(Oc1ccc(Cl)cc1)c1ccccc1,2,2.2989678380000003,O=S(=O)(Oc1ccc(Cl)cc1)c1ccccc1
8995,0.4540106496121019,0.936650608284886,0.0140659949721886,0.258214768922438,0.4309831199547862,0.0360469313991514,0.0081133189283418,0.0117588753081838,0.3490639208109128,0.4231970775913878,0.1082956441514275,1.0,0.4716857850205568,0.3599951821031726,0.1078234780538137,0.9633808028848284,0.0109343638668953,0.5320698774334697,0.0127619834413893,0.0,0.8675546868418076,0.0,0.0187476482108211,0.0361956852362891,0.0036267719411177,0.0,0.0356035133879007,0.4829858211886282,0.0,CCC(C)(CCC(C)C)C(=O)OOC(C)(C)C,3,1.4201345680000002,CCC(C)(CCC(C)C)C(=O)OOC(C)(C)C
11593,0.9965234490798232,0.9361520125187912,0.0140659949721886,0.2753935251444929,0.4819943650171314,0.06788825373661,0.0660274186300812,0.0060968568336358,0.3472622066306001,0.4654346886458484,0.0194215811479027,1.0,0.7144295161547067,0.3572587943378941,0.2908996249702356,0.9499309261111658,0.0175777531536891,0.4141055005245829,0.0127619834413893,0.0568285506798531,0.9966182429710632,0.0235627011205444,0.0418527878901478,0.1779448693225779,0.0619636999983542,0.0112819549522427,0.2040017874421723,0.4131883422131428,0.0,CC(=O)Oc1cccc(Oc2ccc(C(F)(F)F)cc2Cl)c1,2,2.12147974,CC(=O)Oc1cccc(Oc2ccc(C(F)(F)F)cc2Cl)c1
4680,0.5760798896670887,0.7288095091823641,0.042550327599517,0.118452768190167,0.4791906222450085,0.0590255832975868,0.1356453110184055,0.0473521464552668,0.3485111120633998,0.500091971653133,0.0374152117805788,1.0,0.7211485912469057,0.3601624372985031,0.2096730560626501,0.8493595540989863,0.0117884279237596,0.4098357835615533,0.0476931089599683,0.0517062193861042,0.8569896774506882,0.0103605389184842,0.0571500171275848,0.1003216765129079,0.0397928221113078,0.0036275888621972,0.1745016995840146,0.4878632591292627,0.1732501245886079,CCOC(=O)CCSc1cc(NC(=O)C(=O)OCC)ncn1,2,2.3109082830000003,CCOC(=O)CCSc1cc(NC(=O)C(=O)OCC)ncn1
11746,0.5742382089532374,0.7274131045383317,0.0184524634296007,0.2825626994425825,0.3814664329093449,0.0354438884111308,0.0069748502137465,0.0384575422232903,0.3488531575799753,0.3928795433989016,0.0292568759261472,1.0,0.5771933398295189,0.3609450665285876,0.1301776529883323,0.9679501386345216,0.0,0.405700260712544,0.0167417970223235,0.0897532407609915,0.8565758657796723,0.0,0.0241230429214762,0.0456037057445697,0.0190096627068851,0.0,0.0348451068734304,0.4879096425402872,0.0950038349616584,COC(=O)C(C)CCC(=O)N(C)C,2,1.728328269,COC(=O)C(C)CCC(=O)N(C)C
3536,0.4422707249905764,0.7250589197014202,0.0104119242265286,0.2664058592039033,0.3665767148289993,0.0235816948864559,0.0077544110723718,0.0127756549743119,0.3473000208183224,0.3914333214398534,0.0599066018296624,1.0,0.4669148854654289,0.3602676553799602,0.1070075998095087,0.9648175533591836,0.0,0.4099290321328886,0.0094466694204486,0.0302896683678868,0.8565171573767233,0.0,0.0120401511370075,0.0548084217023289,0.0160333704833553,0.0,0.0348392854198737,0.4879543484002664,0.0,CCC(C)C(C)CCOC(C)=O,3,1.361143348,CCC(C)C(C)CCOC(C)=O
10424,0.5958590634671539,0.748133211732144,0.0149607078524911,0.3530959293419882,0.3906769063488692,0.0,0.0106893873336973,0.0099495211309335,0.3490988989238475,0.4210027883259573,0.0103079165089854,1.0,0.6032180694733456,0.3574505440668979,0.2269793496378249,0.9510911707384574,0.0,0.505967188794485,0.0135737504714354,0.0514484341479737,0.8556809821406841,0.030314649776419,0.0198956818155108,0.0857363792336275,0.0190096627068851,0.0203863522627634,0.0348054000944724,0.4880198190648112,0.2030597201496799,Cc1cc(=O)n(-c2ccccc2)[nH]1,2,1.958886852,Cc1cc(=O)n(-c2ccccc2)[nH]1
7923,0.5956429472108715,0.93785993541879,0.029474059264831,0.0244089677454039,0.4340360806709199,0.0446073741458779,0.139143810739063,0.0237285340287586,0.3516082495799861,0.4595442081382107,0.0487043817330218,0.8584299835201956,0.7444950755190621,0.3623817669771251,0.1773680800997278,0.841962723375811,0.0067472271147498,0.4136994173220849,0.0393527415096711,0.0280895348853616,0.8558184968160675,0.0176865462444915,0.0530248056808786,0.0322609203958767,0.0072535438822354,0.0062831682182966,0.1745771092655398,0.4879692753889678,0.1483495681745591,CCOP(=O)(OCC)SCc1nnc(CC)o1,0,4.415,CCOP(=O)(OCC)SCc1nnc(CC)o1
323,0.4435476036358845,0.94098432215756,0.0443001642946218,0.0322160105714219,0.4005932326922155,0.0692208829634841,0.135916581627345,0.0295328129185959,0.3455512516550773,0.4548799045206957,0.0073150520623366,1.0,0.6968993803345511,0.3572489919429507,0.2810922295420271,0.8461937579896489,0.0320564241568273,0.5664518882941385,0.0432032470681201,0.0,0.8557369897962298,0.0124260028731327,0.0411121877769876,0.086088332830788,0.0479013483916122,0.0052359735152472,0.1745516897838491,0.4878461785352679,0.0,O=C(O)c1cc(S(=O)(=O)O)ccc1O,2,2.071655152,O=C(O)c1cc(S(=O)(=O)O)ccc1O
8640,0.4399106995378061,0.5125197009407851,0.00365407074566,0.3071677817370395,0.211111965644261,0.011719501361781,0.0057691835908773,0.0134201716986649,0.6564850535929166,0.2471719640658244,0.0190403006249754,1.0,0.4827784193909291,0.3620777585232895,0.1098317937321033,0.9736762953065148,0.0,0.4933502746916466,0.0033153140209407,0.0578070073658518,0.8532388168330702,0.0,0.0064375997120754,,,0.0,0.0347525280583214,0.4882404865552422,0.0,C1CCOC1,2,1.6404934830000002,C1CCOC1
7978,0.5958571339950935,0.9378704074755048,0.0284289079356281,0.0212419541632579,0.4723574136817862,0.0452961922260398,0.1429066703960854,0.0299859155529618,0.3490482509263478,0.4893376549745414,0.0596219309546565,0.8620602510433126,0.7200731420261565,0.3591682796049603,0.1775792390930496,0.8269888241038935,0.006668792743928,0.3864513141444515,0.0408433756577647,0.0802838467786968,0.8557963610287413,0.015244543802489,0.0592491022994469,0.0450049234460918,0.0349164124699611,0.0031415841091483,0.1748346651216741,0.4879891552001757,0.1247745402618608,CCOP(=S)(Oc1cnn(CC)c(=O)c1OC)OC(C)C,0,4.97,CCOP(=S)(Oc1cnn(CC)c(=O)c1OC)OC(C)C
2040,0.5747420189620349,0.9361822408178914,0.0154041053860923,0.2489769350206291,0.4011353191924026,0.0,0.0663571496630186,0.0051008047451051,0.3529981895886664,0.3856826638445298,0.006668457920435,1.0,0.7058237977752084,0.3585390250476805,0.4834907532343835,0.9558021774125286,0.0044242407425159,0.5610262870721652,0.013976042096945,0.0,0.7167671841884107,0.0179449798006093,0.0466974414465319,,0.088255949006193,0.0030418257338603,0.2040473041853634,0.5354164599304658,0.1643120194396111,NC(Cl)(Cl)c1nc(Cl)c(Cl)c(Cl)c1Cl,2,2.321962778,NC(Cl)(Cl)c1nc(Cl)c(Cl)c(Cl)c1Cl
9584,0.5740454115438423,0.7450001248258608,0.0122448979591836,0.2882462120591305,0.5581450031854933,0.035158504085343,0.0119936066915659,0.0387297960058681,0.3527222233694149,0.3662572585384643,0.0375217126358162,1.0,0.5162296224083879,0.3566864214833893,0.2076172309062228,0.9472613693761032,0.0,0.3750128629946544,0.0111097142651891,0.077351446812181,0.8539812489773689,0.0480715199077761,0.0274225956477273,0.4252126268927666,0.1273239115588122,0.0390475015185342,0.0347737994492059,0.4881773628400818,0.0417579130471223,COc1ccc(C2=Cc3ccccc3OC2c2ccc(OCCN3CCCCC3)cc2)cc1,3,1.76993928,COc1ccc(C2=Cc3ccccc3OC2c2ccc(OCCN3CCCCC3)cc2)cc1
2209,0.5800643878184102,0.5063098201342278,0.023302123953364,0.3217571611841859,0.2363822512865371,0.0,0.0035898166769557,0.0132945681030514,0.3415462183338384,0.3241380691979401,9.134120781371808e-05,1.0,0.7489421799257624,0.3639641120387609,0.1815097626795778,0.9831920073554512,0.0,0.5825248945726433,0.0211418616763348,0.0,0.8587545956832637,0.0,0.0234538631284086,,,0.0,0.0349103044607494,0.4858675405100712,0.3826025007612726,O=NCCN=O,1,2.86926131,O=NCCN=O
6068,0.5751385790264505,0.5238458402519138,0.023302123953364,0.3021674116425287,0.364918723312859,0.0237243870493498,0.0064503811658759,0.0255868078345347,0.3411435619055382,0.3581895124512971,0.0379892600421372,1.0,0.6335518595653682,0.3614511991888254,0.1703984939280895,0.9706483869298363,0.0,0.5533856889302093,0.0211418616763348,0.0,0.8558738532305347,0.0,0.0241429703488839,,,0.0,0.0348151923568758,0.4879687195454929,0.200782370142575,O=C=NCCCCCCN=C=O,2,2.296907973,O=C=NCCCCCCN=C=O
10050,0.5741478763591477,0.7570553027552922,0.0116946099487321,0.2921888606842165,0.4353247171203998,0.0235816948864559,0.0660245350614182,0.0252728570385602,0.3489909390102134,0.3671291789572759,0.0397479994135888,1.0,0.6052389467210577,0.3571937242147705,0.1829786150828297,0.9497988232267992,0.0,0.383472757336338,0.0106104416228156,0.0308318529378149,0.8556665636963626,0.01366484520812,0.0249669830261949,0.0939957491087544,0.0628104440521866,0.0052359735152472,0.2040017840327722,0.4880100004860429,0.077527863033092,Cc1cccc(OC(C)C)c1N(C)C(=O)CCl,2,2.430083546,Cc1cccc(OC(C)C)c1N(C)C(=O)CCl
9556,0.5769751103195835,0.713276844274612,0.0245927274886676,0.330302130164835,0.3996755417435684,0.0235816948864559,0.0109475878177267,0.0133465268276579,0.3252527042418189,0.4636074833160984,0.0095658209163945,1.0,0.6429852358592677,0.3572351867753144,0.2296293852686722,0.9499668722132724,0.006048062309157,0.4619607896697716,0.0223128176577288,0.0308318529378149,0.8566159110451339,0.0103605389184842,0.0242566600409975,0.1000387290361532,0.0140064392381388,0.0060459814369954,0.0348394280020376,0.4879539220730351,0.1593817965329131,CNC(=O)Oc1ccc(CC#N)cc1,2,2.570794179,CNC(=O)Oc1ccc(CC#N)cc1
3459,0.4413916939302655,0.494889799727604,0.0067578534808685,0.2930252920887152,0.1572283478293697,0.0118621935246749,0.0660242497487618,0.01236116856999,0.3417001880200047,0.340575245131035,9.134120781371808e-05,1.0,0.7179401516282651,0.3639298026871169,0.2369344222330571,0.9816649754851048,0.0,0.5366769223716771,0.0061313553995079,0.0,0.8546090233841286,0.0,0.0110001057902603,,,0.0,0.204001778985045,0.4880213139269678,0.0,O=CCCl,1,2.849535613,O=CCCl
8632,0.4540096602810892,0.9349719407449224,0.0140659949721886,0.2704832673022695,0.3513042268645642,0.0360469313991514,0.0068421450183925,0.0117588753081838,0.3490184835186509,0.4208902872937014,0.0594390544233414,1.0,0.5141946570716189,0.3610919238923432,0.1165261793264015,0.9687320320120676,0.0055595223406923,0.5318141865885706,0.0127619834413893,0.0,0.8675533146381724,0.0,0.0185757065703472,,0.0145070877644708,0.0,0.0356034824301031,0.4829858212314794,0.0,CC(C)C(=O)OOC(C)(C)C,2,1.7652071619999998,CC(C)C(=O)OOC(C)(C)C
12916,0.5741387414486481,0.95949904324889,0.0246085631148676,0.2326466433878327,0.5459857383992409,0.0487071835181099,0.0116384809200864,0.0598696674241238,0.3524387274034148,0.3901191947670224,0.1103390452453637,1.0,0.5319925354071564,0.3568329810637258,0.174909658362909,0.9479834362976092,0.0111190446813847,0.3925822331930597,0.0223271852157827,0.1314526412908043,0.8538592341472104,0.1294781106089035,0.0324658652854985,0.2724252126571592,0.1190170486452321,0.0535263097500589,0.0347770095118867,0.4881779085891162,0.045376223452787,CCCC(C)(O)C1C[C@@]23C=CC1(OC)C1Oc4c(O)ccc5c4[C@@]12CCN(C)[C@@H]3C5,1,3.757081667,CCCC(C)(O)C1CC23C=CC1(OC)C1Oc4c(O)ccc5c4C12CCN(C)C3C5
5280,0.5744259405646186,0.935645750786452,0.0428195332449177,0.2542038390944693,0.5376965368936478,0.0833791750566417,0.0071742178378385,0.124446427802516,0.3488704750253587,0.4027812338134337,0.0285147803335563,1.0,0.6139587148517162,0.3607882908184625,0.1541791582098355,0.967232812888945,0.0119327373788878,0.4111876677842041,0.0388498769777841,0.2576854750976073,0.857154639742441,0.0375188303557482,0.0633799473450981,0.1252648805391092,0.0072535438822354,0.0365019088063243,0.0348801962010929,0.487863533744867,0.1262630170373384,O=C(CCN1CC1)OCC(CO)(COC(=O)CCN1CC1)COC(=O)CCN1CC1,3,1.875,O=C(CCN1CC1)OCC(CO)(COC(=O)CCN1CC1)COC(=O)CCN1CC1
4351,0.5882353715026956,0.7621688465979494,0.0160810784061442,0.3245593630706291,0.4859781631100013,0.0237243870493498,0.0109656839317402,0.0120055346543455,0.3489249381299202,0.4164428376479095,0.0205244918101572,1.0,0.5779876282767465,0.357450448245759,0.2422924438447494,0.9510910306578736,0.0,0.5342207655562017,0.0145902552037499,0.0,0.8558445836357318,0.0568970590320664,0.0269897929367512,0.1964049403546432,0.0995435401486161,0.0265675418350966,0.0348149663125244,0.4879708987326794,0.1289889566284315,CC(C)=C1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,2,2.3569821440000003,CC(C)=C1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
1626,0.4426030867862252,0.7398279358545027,0.0208238484530572,0.2644011488503167,0.5341549148526936,0.0471633897729119,0.0081606725891516,0.0254887345313112,0.3488879740599832,0.4080920623719167,0.173600358332633,1.0,0.4594845966091582,0.3601314465478637,0.1169609309652172,0.9640068611849314,0.0,0.4097368462405367,0.0188933388408972,0.0,0.8568359832008331,0.0084593446035109,0.025130373291212,0.2306476542531593,0.0457768407402512,0.0181379443109865,0.0348578680996965,0.4878635251240031,0.0,CC(C)CCCCCCOC(=O)C1CCCCC1C(=O)OCCCCCCC(C)C,3,1.752986228,CC(C)CCCCCCOC(=O)C1CCCCC1C(=O)OCCCCCCC(C)C
7949,0.5740530549955991,0.7275002902306609,0.0080405392030721,0.3233603190838618,0.4329433842355942,0.0118621935246749,0.0112689622683557,0.0242192931670989,0.3491311815895985,0.3392384577026344,0.0402155468199098,1.0,0.4981706096645454,0.3570083357424693,0.1622961043274108,0.9488810152389292,0.0,0.4962499437730991,0.0072951276018749,0.085352973795941,0.8556510441737912,0.0063445084526332,0.0127857412801874,0.1246970072425382,0.017271424783737,0.0069812980203296,0.0348051386843109,0.4880208072026445,0.077073018760557,CCN(CC)C(=O)C/C(C)=C\c1ccccc1,2,2.003,CCN(CC)C(=O)CC(C)=Cc1ccccc1
6538,0.5748649678356037,0.9363241315480348,0.0109622122369801,0.2533400226828199,0.5668188337894288,0.0684329855854952,0.0107271526159473,0.1130864124409481,0.3524253666747979,0.4233881606208957,0.0920405189183594,1.0,0.4912700558643004,0.3574372854088374,0.1083226037284706,0.9508604836005524,0.0,0.3882090366053423,0.0099459420628221,0.0,0.8540097866701559,0.0126890169052664,0.0430291538210652,0.1736996889817565,0.0345428495674741,0.0052359735152472,0.0347732048671849,0.4881874414101345,0.1179783053221804,CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC,2,2.708274694,CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC
6681,0.4424435779948148,0.9389161551169256,0.0373918723648528,0.24746859110932,0.5808439772210634,0.0840083797663468,0.010713857521954,0.0654640433795875,0.3490941659704816,0.4133912085032568,0.1698599790820649,1.0,0.512635719991211,0.3578240457795781,0.1634925923273044,0.9528356483911654,0.0412789274972313,0.4132891328260066,0.033925396454805,0.0842686046560849,0.8566261277233251,0.0869596627998414,0.0452111454107634,0.402603593038787,0.2025357022233538,0.0406192391428624,0.0348544634573834,0.487909664357247,0.0,CC1=CCC2CC(CC3(CCC(C)C(C)O3)O2)OC(=O)C2C=C(C)C(O)C3OCC(=CC=CC(C)C1)C23O,1,3.064232967,CC1=CCC2CC(CC3(CCC(C)C(C)O3)O2)OC(=O)C2C=C(C)C(O)C3OCC(=CC=CC(C)C1)C23O
6706,0.5882361529257427,0.9361444299788124,0.0228389318870128,0.2659205662456124,0.5209610942146106,0.0355865805740247,0.0109378704142284,0.0178517304547731,0.3488832563992948,0.4018121640087024,0.0496900265284907,1.0,0.56841880286094,0.3574504482457591,0.2085279644042711,0.9510910306578728,0.0112488698084021,0.5202940524322484,0.0207216106032578,0.0517788028056728,0.85600914150637,0.0555133493717048,0.0328613703283476,0.2440278767936879,0.0799077368820423,0.0298188204810824,0.0348246729112829,0.4879708987326778,0.1053962951134137,CC(C)(C)C(=O)CCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,1,2.9036206,CC(C)(C)C(=O)CCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
1114,0.5787979322478065,0.9414221693251238,0.1022427205605811,0.0320192726506621,0.6427724611874791,0.0641810172885227,0.1359585566017666,0.0707641873014069,0.3449566427629507,0.4601226081407887,0.0145387629168595,1.0,0.7211654643672148,0.3568426020069297,0.2560625612590148,0.8461013239669178,0.0298045866342459,0.5630940370888093,0.0987841453996874,0.1611874394731062,0.8553513943776208,0.0609673998563579,0.1295980295881995,0.4380864119540351,0.1972724565194569,0.0293014642453304,0.1745611049356692,0.4878236837962101,0.2842138767214339,CNc1nc(Nc2ccccc2)nc(Nc2ccc(C=Cc3ccc(Nc4nc(NC)nc(Nc5ccccc5)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)n1,2,2.487897091,CNc1nc(Nc2ccccc2)nc(Nc2ccc(C=Cc3ccc(Nc4nc(NC)nc(Nc5ccccc5)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)n1
7839,0.4401394697505174,0.740761119254347,0.0099210198143272,0.2561462228365542,0.3697374255880206,0.023439002723562,0.0083904268031993,0.024744208647761,0.702568557621962,0.3148796402881554,0.0645425095425958,1.0,0.5166354281350026,0.3601715220143742,0.1736025978597336,0.964340638763556,0.0,0.5092865939857785,0.0090012751207772,0.0,0.853670401908599,0.1484576390996197,0.0132895769484079,0.1287107002507709,0.1050731897211619,0.1697843076165339,0.0347632952462185,0.4881935376924992,0.0,C1C2CC3OC3C2CC2OC12,2,1.801,C1C2CC3OC3C2CC2OC12
8065,0.5746695068034231,0.7497275867569925,0.0264930026326728,0.2805745967273007,0.467091335690913,0.0473060819358058,0.0087540226640637,0.0469656019401063,0.3472185101507206,0.4479240582424726,0.0771779040629968,1.0,0.6150712501917793,0.3591764619695954,0.1736297622827209,0.9593933342545212,0.0059250464290919,0.4146358024225598,0.0240369246241985,0.0838445509205549,0.8566634039087916,0.0266032666483767,0.0387371341594939,0.1273442276911166,0.0873408171648306,0.0150990320813994,0.0348496743483687,0.4879013087366816,0.1393227190356661,CCOC(=O)C1=CN(C(C)=O)C2CCCC(C)N2C1=O,2,2.050589732,CCOC(=O)C1=CN(C(C)=O)C2CCCC(C)N2C1=O
11541,0.5769655830594742,0.71214446754823,0.0094182386824758,0.3538505011513211,0.3204701572930655,0.0,0.0111516985775671,6.257541731269304e-05,0.3253635478601221,0.3349020925988137,0.0103079165089854,1.0,0.4955915634770945,0.357037621313356,0.2429071131637432,0.949078741746356,0.0,0.5130307444940945,0.0085451051525655,0.0,0.7230970247907164,0.0125062767852494,0.0057393292849552,0.0851659693582735,0.0048356959214902,0.0060459814369954,0.0177823933250886,0.5348788217223693,0.1200357963198729,Cc1ccc(C#N)cc1,2,1.4889624030000002,Cc1ccc(C#N)cc1
6301,0.574076821376807,0.7051376834217603,0.0115837605653318,0.3081564429148468,0.382142839858776,0.0,0.0060885419264987,0.0314798062343212,0.3524254269887918,0.2138569314675435,0.0678968903530615,1.0,0.4382982050044852,0.3618781370685196,0.08266910682777,0.9727804989887358,0.0,0.5402236624671923,0.0105098687164382,0.0,0.7118604006678868,0.0,0.0129299429981428,,,0.0,0.0175037901659828,0.535573177406771,0.1872170522405563,CCCCN(CCCC)CCCN,2,2.356499231,CCCCN(CCCC)CCCN
1825,0.995655783785711,0.7311900961800849,0.0115204180605316,0.3361860404710095,0.4368460807199834,0.0227245460207992,0.0116826850701524,0.0127812991995425,0.3490398102223088,0.4031455516214466,9.134120781371808e-05,1.0,0.5987532863504875,0.3566943580614213,0.2448990615018703,0.9473592145054676,0.012488484332974,0.5591346229256949,0.0104523984842226,0.024880933399369,0.994961205858413,0.0145902112202397,0.018077298288284,0.177941654104643,0.0290743092878209,0.0130272794573251,0.0608287535413384,0.4132596500836207,0.0736709644307558,O=C(CF)Nc1ccc(-c2ccccc2)cc1,0,4.360316922,O=C(CF)Nc1ccc(-c2ccccc2)cc1
2285,0.5742296593113216,0.9377192258708824,0.0092915536728755,0.2530874965180487,0.4746736470787078,0.0126340903972739,0.0113428927121413,0.0310427017086917,0.3529046721257447,0.3102038897243095,0.0280472329272353,1.0,0.4852127900444271,0.3571237968609275,0.1711543833706607,0.9494360018678136,0.0055595223406923,0.5312858257606732,0.0084301646881341,0.0826106557434878,0.7122460284412515,0.0108307534027855,0.0125313550879118,0.1582983236054822,0.016606469981961,0.0139625960406593,0.0347353928412492,0.4883121458785877,0.0590997277735745,C[C@H](CN(C)C)[C@@](O)(Cc1ccccc1)c1ccccc1,1,3.5281435460000004,CC(CN(C)C)C(O)(Cc1ccccc1)c1ccccc1
11789,0.9965049510179232,0.9363359275320114,0.00365407074566,0.2584294409582531,0.3358896751364908,0.0660312638424028,0.0660245061611148,0.0186132780802584,0.3524190475746558,0.5033545060690021,0.0271697636905497,1.0,0.8006363503714611,0.36398688195371,0.2907968555705478,0.9823321802798134,0.0182148903882587,0.6252369256541745,0.0033153140209407,0.0,0.9961900391468456,0.0,0.0399256862449231,,0.0048356959214902,0.0,0.2040017827361021,0.4131206608136416,0.0,FC(F)OC(F)(F)C(F)Cl,3,1.5295786830000002,FC(F)OC(F)(F)C(F)Cl
8633,0.4422704555820835,0.7069588108213227,0.0104119242265286,0.3184422381115475,0.3318543912398896,0.0235816948864559,0.0087247351625433,0.0127756549743119,0.3473368700458563,0.3919560597484349,0.0394734512273189,1.0,0.499055807033069,0.3592625355823252,0.1308306214778949,0.9598909828870456,0.0,0.4145254327829254,0.0094466694204486,0.0302896683678868,0.85651709637629,0.0,0.012045256857791,0.0173136086378748,,0.0,0.0348392761982761,0.4879543776542624,0.0,CCCC=CCOC(C)=O,3,1.277832225,CCCC=CCOC(C)=O
4134,0.5741485143860487,0.7069455370200157,0.0150636394227914,0.2702439960598711,0.204328640270571,0.0,0.1358644225310963,0.0123550475592772,0.3472448454013674,0.3086699063484422,9.134120781371808e-05,1.0,0.6569332617202627,0.3669465511938732,0.1546001125630462,0.8453272458779338,0.0,0.6374305273908423,0.0251935130475386,0.0308318529378149,0.5846156191716905,0.0,0.0169667960104983,,,0.0,0.1745121524002423,0.5356383741279107,0.4315306703880519,CNC(N)=S,1,3.256000544,CNC(N)=S
13093,0.5760774535879667,0.7466014867000685,0.0136503097844375,0.2960635520684833,0.4566227745371808,0.0119687072536806,0.0660692722869458,0.0180618496428118,0.3526348659988129,0.3411471208970217,0.0095658209163945,1.0,0.6694694772222763,0.3572165045566036,0.2750020354918077,0.949665425370216,0.0,0.4583982141139696,0.012384835042474,0.1286204550256897,0.8543078337886594,0.0217613412925342,0.0312210284997641,0.1760024186555987,0.0599266313583953,0.0106436637087767,0.2040105774501213,0.4877155855420393,0.1311414783891642,CO/N=C(/Cc1cccnc1)c1ccc(Cl)cc1Cl,2,2.238346361,CON=C(Cc1cccnc1)c1ccc(Cl)cc1Cl
13067,0.5747630386040672,0.7481282121580319,0.0637146420158751,0.3197481091821685,0.4746932909035269,0.0711731611480495,0.0099180101121802,0.0460485116556507,0.3468505605706612,0.426318750392966,0.0095658209163945,1.0,0.7433255255417337,0.3582502043432138,0.2824714331460349,0.9548416606929176,0.0417995357663315,0.5495618144388024,0.0578078698299239,0.1300137159602133,0.8565715570309429,0.0765313838775409,0.060581606719783,0.1253737406383087,0.1269019968324118,0.0284308000901908,0.0348541352038247,0.4879690594710756,0.2301223322887277,NC(=O)N1C(=O)C=C(CC2=CC(=O)N(C(N)=O)C2=O)C1=O,2,2.313402271,NC(=O)N1C(=O)C=C(CC2=CC(=O)N(C(N)=O)C2=O)C1=O
2081,0.573258223524096,0.7460919622505503,0.0311249232961855,0.2981361404741195,0.4652974052493753,0.0471633897729119,0.0660273844624742,0.0122564220680477,0.347266228806704,0.4686458994412215,9.134120781371808e-05,1.0,0.6843409044114449,0.3572542769095029,0.2897087202688039,0.9500135608086048,0.011973108738249,0.4482539454667884,0.0282394353549684,0.0219728006738215,0.8569467209402052,0.021916218546247,0.0364187560730566,0.1850269253841299,0.0678358146596844,0.012091962873991,0.2040017863154153,0.487863073721156,0.0531979104911875,NC(=O)Oc1ccccc1C(=O)Oc1ccc(Cl)cc1,2,2.066981532,NC(=O)Oc1ccccc1C(=O)Oc1ccc(Cl)cc1
2941,0.5958024095622079,0.9349762419284792,0.0070547714721193,0.1176138516640165,0.339564512267827,0.0,0.1355942124006145,0.0125069330930244,0.3534127171835559,0.3466986164970887,0.0047019124226046,1.0,0.8571803370399891,0.360233689018661,0.4027589949141263,0.8507691417565392,0.0031014011011246,0.5135402013360203,0.0154882275821195,0.1064886312833124,0.733433980940589,0.0044862449501523,0.0370051870597038,,,0.010260370735266,0.2040281909657743,0.527627992483349,0.2589003555288823,ClC(Cl)(Cl)Sn1cccn1,1,2.7934071910000005,ClC(Cl)(Cl)Sn1cccn1
157,0.0958411880522871,0.2583546176404503,0.0,0.2207225303367835,0.0,0.0,0.4200407412257143,0.0050467117388142,0.317743662977508,0.1316089998587578,9.134120781371808e-05,1.0,0.5342357653820416,0.3674563053720056,0.2552342249384874,0.8654740978365175,0.0,0.7828359134057108,0.0,0.0,0.1440905800067609,0.0,0.0049839481641874,,,0.0,0.999956372417082,0.8021098426575535,0.0,CI,1,3.183618793,CI
532,0.5759556212915344,0.7378665593658409,0.0272372770640748,0.1177335841255886,0.4361164892597428,0.0126340903972739,0.1356453052001341,0.0274914727161723,0.3491350541546137,0.3584590974839214,0.0277120120694025,1.0,0.6667025134585345,0.3572734170348193,0.233830945577691,0.8493743308760825,0.0,0.5451890485936066,0.0337996803218332,0.0249872344322208,0.7181266623928181,0.0329093806809869,0.0316044969349318,0.0905179338438259,0.0586042165137669,0.0413956276779361,0.1745016976957761,0.4883116795030821,0.211110017603667,CC1=NC(=N)SC1/C(O)=N/Cc1ccccc1,2,2.490174519,CC1=NC(=N)SC1C(O)=NCc1ccccc1
5958,0.581575570671659,0.7715175065162756,0.0170787228567469,0.2841897599924179,0.4014697679980765,0.012180793724421,0.0662193858098811,0.0050394769050991,0.3472932890285697,0.4713621280346391,9.134120781371808e-05,1.0,0.6731366453016037,0.3574379707032733,0.5436764539135759,0.950289307577571,0.0105320252950838,0.5256599377298132,0.0154954113611465,0.0,0.995200895175524,0.018159870636352,0.047056744323283,,0.1323839235092896,0.0034008645583099,0.2040369831285409,0.4852884574518554,0.0896065577493203,O=[N+]([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,2,2.27998469,O=[N+]([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
12987,0.5742337464597751,0.9369410228022124,0.0657099309170806,0.2551629393645232,0.6207577323164668,0.1436631677736388,0.0085785779404223,0.1405176805990903,0.3488939503457576,0.4031075183351428,0.2270528317973029,1.0,0.5484611276316248,0.3600022453010111,0.1380715576669476,0.9633387478649904,0.0959371344944464,0.4123398099281596,0.0596181821447171,0.1632929622320866,0.8568133035181278,0.0967010374885707,0.0824058944567981,0.1878270325478555,0.5123317562228806,0.069560131763545,0.034889016572065,0.4878913441065307,0.0262371000715441,COC1CC(O[C@@H]2[C@@H](C)C(=O)O[C@H](C)[C@H](C)[C@H](O)[C@@H](C)C(=O)[C@@]3(CO3)C[C@H](C)[C@H](OC3OC(C)CC(N(C)C)C3O)[C@H]2C)OC(C)C1O,3,2.011430304,COC1CC(OC2C(C)C(=O)OC(C)C(C)C(O)C(C)C(=O)C3(CO3)CC(C)C(OC3OC(C)CC(N(C)C)C3O)C2C)OC(C)C1O
3905,0.4428646406843106,0.958644815895144,0.0423484233654664,0.2372635811475381,0.5685329208305223,0.0835218672195356,0.010466763088528,0.0474968669247624,0.3488372057246159,0.4086478239286533,0.1529742085102383,1.0,0.5197165046434452,0.3579691529682164,0.1635887927613303,0.9535263418485976,0.0354010616744528,0.4196156650508942,0.0384224421256801,0.1079578725763962,0.8570920959667003,0.0954387587243982,0.0426195781245113,0.3381229071057821,0.1273851611604963,0.0756240031942998,0.0348750842328024,0.487863527463059,0.0,CCCC(=O)OC1(C(=O)COC(=O)CC)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C,3,1.979702167,CCCC(=O)OC1(C(=O)COC(=O)CC)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C
12074,0.5736065080703019,0.729854361589909,0.0115204180605316,0.3106582504777332,0.3856652126386926,0.0118621935246749,0.0109094838796243,0.0126500513786984,0.3491549367939817,0.3621414278108402,0.0292568759261472,1.0,0.5281429984881401,0.3572657832723266,0.1694896632952727,0.950122469570739,0.0,0.5562855640774975,0.0104523984842226,0.0529704682847307,0.8556463456071326,0.0051802694592421,0.0124527659971654,0.0822734927151941,0.0145070877644708,0.0069812980203296,0.0348051280718134,0.4880208435439312,0.0952255707445418,CCCCNC(=O)c1ccccc1,3,1.537615774,CCCCNC(=O)c1ccccc1
9879,0.574048485905766,0.7616086715276824,0.0294146756665808,0.2948438489604315,0.5731207386066197,0.0706023924964739,0.0661508275132648,0.0530951031645303,0.3488887504376345,0.4450197324103172,9.134120781371808e-05,1.0,0.6796735902913943,0.3572488202017927,0.270323117575469,0.9497095134178316,0.0118500928581839,0.3781662533028879,0.0266877390851457,0.0468537340731906,0.8569139423239662,0.0372628780099251,0.0687329081708828,0.3168727652391754,0.1538888792830109,0.0160502701758229,0.2040281869067554,0.487863527309157,0.0379790583065438,COc1c(Cl)cc(Cl)cc1C(=O)OCCN(CCOC(=O)c1c(Cl)ccc(Cl)c1OC)c1ccccc1,3,1.768804002,COc1c(Cl)cc(Cl)cc1C(=O)OCCN(CCOC(=O)c1c(Cl)ccc(Cl)c1OC)c1ccccc1
7675,0.5741877450372892,0.9363822782130692,0.0506858805597893,0.1159541077334402,0.5632360419113559,0.0708877768222617,0.1356455492675522,0.0514736175707387,0.3488839425017239,0.4518592495600816,0.0714860138203686,1.0,0.6708630373362656,0.3570717960178051,0.2433278365172397,0.849347069412374,0.0519938515803896,0.450291826859143,0.0550744419101668,0.0451058189385285,0.8571780979804596,0.1761937619257535,0.0641712831284945,0.2236066433905019,0.2351676272846305,0.1614396431429841,0.1745017055785433,0.4878825828765558,0.1112725722327504,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OC1OC(=O)c2ccccc21,2,2.682623349,CC1(C)SC2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)OC1OC(=O)c2ccccc21
4352,0.4395916519704019,0.7601591230489596,0.016017735901344,0.3198828619602772,0.4477890941425578,0.0252681807945478,0.0120992973959452,0.0103867997195363,0.3543506747141489,0.3570637590831912,0.0409576424125007,1.0,0.4877382663668489,0.356377387455585,0.1977847448210174,0.9457514952682184,0.0,0.5880830145883758,0.0145327849715342,0.048677497658882,0.7124239154359473,0.0349435923730366,0.0117681198782602,0.1645469854303883,0.1650395223141586,0.0090689721554932,0.0347446652464131,0.4882607449009508,0.0,Cc1cc(C)c(O)c(-c2cc(C)cc(C)c2O)c1,2,1.944895085,Cc1cc(C)c(O)c(-c2cc(C)cc(C)c2O)c1
7740,0.5736731590244284,0.9365773865882626,0.0513549357667412,0.1179940409445998,0.4934667884567015,0.0608547613685726,0.1356451439020687,0.0461653959802129,0.346847509223312,0.439794890568538,0.0673376712917858,1.0,0.6419768558962219,0.3591802390216571,0.1654210254782126,0.8493948832254793,0.0178471370204482,0.5526779905025103,0.0556814712379446,0.0510567384769744,0.8560077334952043,0.0504604102105433,0.0473833847933283,0.1220922731198195,0.0481149334658751,0.0726547275017838,0.1745016990796056,0.4878636934612694,0.0972729412016377,CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCSC[C@@H](N)C(=O)O)C(=O)O,3,1.5544407,CC1(C)CC1C(=O)NC(=CCCCCSCC(N)C(=O)O)C(=O)O
5214,0.4429310945078863,0.7277446969837656,0.0171697777073972,0.2785670221266644,0.3410498161219287,0.0354438884111308,0.0085568778125321,0.012131138249959,0.3417691249886523,0.4190800534002449,0.0190403006249754,1.0,0.5769962434650833,0.3594364112516411,0.2063790777045798,0.960739769787552,0.0118500928581839,0.4768784173147833,0.0155780248199565,0.0,0.8573320808112037,0.0246523367723394,0.0182006958723375,0.0619242519223145,0.0274166778706938,0.0138175164670302,0.0348666675786278,0.4879425457133596,0.0,C=CCC1CC(=O)OC1=O,2,2.05,C=CCC1CC(=O)OC1=O
5456,0.443584902792135,0.937866592331767,0.022922068924563,0.021242108633388,0.4825347960882159,0.0445051907864404,0.1429067312644195,0.0134201716986649,0.3489884553319901,0.4795323849587546,0.0307410671113289,0.8689538219348819,0.7230525673600169,0.356531073544822,0.2446895064771219,0.8269888079910369,0.012252668676472,0.4081549793754765,0.035847057344516,0.1017544321781167,0.8580686385633933,0.0295157405124193,0.051528877470833,0.1102621239742189,0.1035216651109652,0.0080127677993056,0.2040017912393027,0.4877542676585977,0.0,CCOP(=S)(OCC)Oc1ccc2c(C)c(Cl)c(=O)oc2c1,0,4.161692553,CCOP(=S)(OCC)Oc1ccc2c(C)c(Cl)c(=O)oc2c1
6949,0.5752697562087457,0.9378628579795588,0.0264296601278726,0.0307412261707357,0.4236851404644688,0.0448711045117825,0.1357304723372969,0.0190537640761126,0.3489942739606514,0.570009947870429,0.0103079165089854,0.835061345495352,0.6983735802238695,0.3584691960394471,0.188797490541577,0.8698214071593583,0.007764696462892,0.4600347130304745,0.0275030980047053,0.1710264437286572,0.8558328063149854,0.0181055276248427,0.0448924798701839,0.0537025518953995,0.0217606316467063,0.0040557676451471,0.1650821894484256,0.4879575107518449,0.081608835344691,COP(=O)(OC)Oc1cc(C)n(C)c(=O)c1,0,4.9291326380000005,COP(=O)(OC)Oc1cc(C)n(C)c(=O)c1
13166,0.5741362021203342,0.7042511810401888,0.0012826857222035,0.3090999112686652,0.3331048155923832,0.0,0.006058528510786,0.0253721997245159,0.3524254269887913,0.2001422614180973,0.0584224106444807,1.0,0.4124615010627598,0.3618794470111365,0.0795152393047067,0.972782869842606,0.0,0.5353819801304978,0.001163772202367,0.0,0.7118160259310972,0.0,0.0068953867361386,,,0.0,0.017511185904802,0.5355625573319179,0.129792851575533,CCCCN(C)CCCC,1,2.552,CCCCN(C)CCCC
469,0.4414122381946408,0.7124808947623705,0.0104119242265286,0.3424488665799555,0.3568115699228228,0.0235816948864559,0.0109127016360185,0.0130959591914805,0.3418385088379281,0.3589571951335278,0.0103079165089854,1.0,0.5286706772879272,0.3572580941242864,0.2036746680575554,0.9500455783192644,0.0,0.3793954090854206,0.0094466694204486,0.024338748829441,0.8546378313717147,0.0103605389184842,0.0122642457943841,0.0904101117817165,0.0048356959214902,0.0060459814369954,0.0348066749465002,0.4880104825047966,0.0,CCOc1ccc(C=O)cc1,2,1.85438413,CCOc1ccc(C=O)cc1
6017,0.5775910701829761,0.7204109792182531,0.0248342207882182,0.2943630690997263,0.4123387433080364,0.0,0.0660245583359298,0.0273924764203006,0.352421159911547,0.3780338322854222,0.0587881637071108,1.0,0.6214951770780192,0.362200246940104,0.1665669190335123,0.9744230161393668,0.0,0.562620008381399,0.022531922918051,0.0528631719455289,0.7226992302917268,0.0144410045370474,0.0391948051136484,,0.0492522549660833,0.0024334605870882,0.2040017843642455,0.5350171641520007,0.4181039281365121,CC(C)Nc1nc(Cl)nc(NC(C)C)n1,3,1.590484587,CC(C)Nc1nc(Cl)nc(NC(C)C)n1
6470,0.5737927185237701,0.7314879239499922,0.0458164255032759,0.2847865672151274,0.5379637787794083,0.0608547613685726,0.0114140522092618,0.0344716468826976,0.347229901901306,0.4232696390379726,0.0184810815636996,1.0,0.6087053221817107,0.3572333319092739,0.2470663941582665,0.949943634740258,0.0236488535806915,0.5549055388101694,0.0415689373394874,0.0773092171141717,0.8560059843547378,0.0270964880054891,0.0426002425679544,0.3527417887049255,0.1164309852553617,0.0190732608943206,0.0348516130300865,0.4878993205643325,0.0849315881661464,O=C(O)c1ccc(NC(=O)C(Cc2ccc(O)cc2)NC(=O)c2ccccc2)cc1,3,1.828683522,O=C(O)c1ccc(NC(=O)C(Cc2ccc(O)cc2)NC(=O)c2ccccc2)cc1
3069,0.5732477199696626,0.9409848230533304,0.0318256497555375,0.0322157831128958,0.4156925048475787,0.0320905086442613,0.1359166089780259,0.013174307200049,0.3457879105524796,0.4498180534025635,0.0073150520623366,1.0,0.7068780773490667,0.3559532628947016,0.2650896483186497,0.8461935875754752,0.0100431069485116,0.5635690956039918,0.0318852032111491,0.0484443559421124,0.8550252368766387,0.0251150197783992,0.0298694580060173,0.1530520445622161,0.0456588129002588,0.0104719470304945,0.1745516899662176,0.4879633786419423,0.0741735729720033,Nc1cccc2cc(S(=O)(=O)O)ccc12,3,1.348753876,Nc1cccc2cc(S(=O)(=O)O)ccc12
12223,0.5960829686656333,0.7741699506764061,0.0387933252835566,0.3103057351822785,0.581432729125945,0.0706023924964739,0.011296228345887,0.042970145652432,0.3471825854208623,0.4517050999753468,0.0292568759261472,1.0,0.6010037764817665,0.3572333467339057,0.2304385809840608,0.9498485623784472,0.011443094656811,0.3766596740999828,0.0351969253425764,0.0280895348853616,0.8568575555096507,0.0662689077238387,0.0587506017308761,0.3995804831605348,0.2050421477478639,0.03222897529192,0.0348622533471534,0.4878955659713422,0.0758366413963895,COc1cc(C(=O)Oc2c(CCC(C)=O)c(=O)n(-c3ccccc3)n2-c2ccccc2)cc(OC)c1OC,2,2.235991111,COc1cc(C(=O)Oc2c(CCC(C)=O)c(=O)n(-c3ccccc3)n2-c2ccccc2)cc(OC)c1OC
12508,0.5754289919389775,0.7628453857407921,0.0137888715136879,0.3179111197957001,0.5212196501411975,0.0112994889368166,0.0117858182205045,0.0046793881286322,0.3544977083574534,0.4466953001617086,0.0205244918101572,1.0,0.4925330247672419,0.3566119922776888,0.2202564512589702,0.947127291906084,0.0,0.4573795070998749,0.0125105511754458,0.2028032696474045,0.7180502877205662,0.0706530983379048,0.0205003318255122,0.319436717203329,0.0995670593553929,0.0383695143211927,0.0176307654886238,0.5352592452832595,0.1429187705462116,Cc1cc(/C=C/c2ccc3cc(N)ccc3[n+]2C)c(C)n1-c1ccccc1,1,3.342762185,Cc1cc(C=Cc2ccc3cc(N)ccc3[n+]2C)c(C)n1-c1ccccc1
7192,0.5911647994113174,0.7414016244627303,0.0557889111027534,0.2581780191322419,0.471288909316273,0.0732034674400587,0.0660244833733951,0.0841124253783001,0.3418151939288423,0.4095812330710355,0.045400550905383,1.0,0.7338663334817632,0.3613553989488192,0.1747852190141257,0.9698228675835392,0.0364646236726654,0.5134610596659392,0.0506169070239399,0.085458943350483,0.8586339337783596,0.0176028829360802,0.0678327395207547,0.0541185165016177,0.0947899944149648,0.0057002059640366,0.2040017859983812,0.4858733325317834,0.1789432316850977,COC1OC(CNC(=O)N(CCCl)N=O)C(O)C(O)C1O,0,3.848986291,COC1OC(CNC(=O)N(CCCl)N=O)C(O)C(O)C1O
6570,0.5740523663588879,0.727232162944532,0.0080405392030721,0.1184882179816045,0.3715168355128047,0.0118621935246749,0.1356451469080244,0.0293595279420268,0.3491611083810563,0.3607097359998828,0.0482058353433089,1.0,0.5759948154353475,0.361469834966154,0.1405221199821552,0.8493823539708657,0.0,0.5089731906481678,0.0163826080709757,0.0572634389105794,0.8556494275768126,0.0063445084526332,0.0195269107770472,0.0330089551182115,,0.0,0.1745016950330596,0.4880208712350338,0.1142831104102349,CCSC(=O)N1CCCCCC1,1,2.603704679,CCSC(=O)N1CCCCCC1
3864,0.592554000590132,0.7378264967015651,0.0332944040855915,0.1126529748348902,0.4474366451778728,0.0241699795576931,0.1358737671363833,0.046851361070456,0.3473188791055648,0.4168904643627242,0.0097486974477096,1.0,0.8492596270113967,0.3612877495190901,0.2525212743641783,0.8450673027476306,0.00499500221899,0.514892826820478,0.0403512867944181,0.0792778724957788,0.995201836990708,0.0259966841648102,0.0648960948991088,0.0593075922464807,0.0140064392381388,0.0361212647494394,0.2040017921111451,0.4852616255950409,0.3595812952208616,CN1COCN(Cc2cnc(Cl)s2)C1=N[N+](=O)[O-],2,2.271007227,CN1COCN(Cc2cnc(Cl)s2)C1=N[N+](=O)[O-]
3464,0.5736019736601816,0.7427627334866476,0.004762564579663,0.3301995181650244,0.4391255025066622,0.0,0.0124137576513838,6.257541731269304e-05,0.6191451419526244,0.3342815669157181,9.134120781371808e-05,1.0,0.4559417991963579,0.3559619082746802,0.2527507143424077,0.9437774661134808,0.0,0.5664187498648533,0.0043210430847147,0.0497618667987381,0.5959422360656695,0.0293940642763839,0.0068795899082186,0.2079306137249327,0.0349164124699611,0.0182632529725724,0.0174600293055644,0.5356918307884311,0.0761738268366799,c1ccc(Nc2ccc3ccccc3c2)cc1,3,1.399998642,c1ccc(Nc2ccc3ccccc3c2)cc1
12137,0.5741481233444918,0.9363834039301616,0.0184524634296007,0.2687139044813534,0.457530952667326,0.0354438884111308,0.0109891492476541,0.0246666554867382,0.3488944748137266,0.3916799515669493,0.0579548632381597,1.0,0.5676280240989631,0.3572046806917445,0.1850715961166506,0.9498137250096118,0.0055595223406923,0.3962125104661698,0.0167417970223235,0.0832601366526176,0.8558727501403613,0.0298347550227288,0.0254719366937458,0.1279194932278544,0.0562755487149115,0.0077196138267221,0.0348180415681499,0.4879711634916707,0.0700313763475508,CCCC(=O)c1ccc2c(c1)OC(C)(C)C(=O)N2C,2,1.873106267,CCCC(=O)c1ccc2c(c1)OC(C)(C)C(=O)N2C
9028,0.5815751987569524,0.740440303910994,0.0238365763376155,0.2968414192134241,0.3730193248144351,0.024042987249096,0.066027224260426,0.0113940625385908,0.3418197001432949,0.4294091406658949,9.134120781371808e-05,1.0,0.7694681945163824,0.3572449617924816,0.3295806462814508,0.9499030704398176,0.0048868076169572,0.5244402734077729,0.0216267667606544,0.0774165134533735,0.9952009438648284,0.01366484520812,0.0296392438408005,0.0966308864047853,0.0239506741958061,0.0052359735152472,0.2040017831988024,0.4852873750009523,0.1049245450807799,O=Cc1cc([N+](=O)[O-])ccc1Cl,2,1.763348428,O=Cc1cc([N+](=O)[O-])ccc1Cl
3939,0.442307798308182,0.7399387056123321,0.0140659949721886,0.2962858883996207,0.4331595163346035,0.0353011962482369,0.0660691345582271,0.019454453114988,0.349112909213169,0.456062671236272,0.0292568759261472,1.0,0.634839410360386,0.3574575641096754,0.2264310147502743,0.9507420132873328,0.0059250464290919,0.3953742474880213,0.0127619834413893,0.0219728006738215,0.8565423279823412,0.0161929921688284,0.0308255204229389,0.1120240415436702,0.0316580526978606,0.0052359735152472,0.2040105760806665,0.4879380424127817,0.0,CCCCOC(=O)COc1ccc(Cl)cc1Cl,2,2.56189659,CCCCOC(=O)COc1ccc(Cl)cc1Cl
7158,0.5761229334472648,0.7359921808092569,0.025103426433619,0.1184693758184517,0.3998120743291614,0.0363222990127356,0.1356451320271843,0.0357716875225175,0.3523259797331176,0.4611540738831667,0.0295314241124171,1.0,0.7034897919970383,0.3609420178621709,0.1731002885716553,0.849392697263201,0.0060386978745332,0.5164080352208267,0.0318636518740683,0.0308318529378149,0.8547140880985409,0.0213732616280705,0.0385299344065427,0.0185526636043133,0.0391923478606474,0.0227600246649823,0.1745016959392982,0.4877247236383307,0.1723003989341958,CN=C(O)ON=C1SCOC1C(C)C,0,4.134889983,CN=C(O)ON=C1SCOC1C(C)C
1455,0.4400828739976292,0.9365852246530618,0.011662938696332,0.2648202982653679,0.4458689056383942,0.0243535917590549,0.0115981245296548,0.0124118755421647,0.3524256848623435,0.3387942972724905,0.0871203979564932,1.0,0.4605656471975659,0.3567378038375286,0.135977674995851,0.947514990269728,0.0,0.4933584963241469,0.0105817065067078,0.0311036371654511,0.8532285291369462,0.0132215227408378,0.0121298902035391,0.085247487372134,0.0512502846513989,0.0045344860777466,0.0347606532350609,0.4881987881201914,0.0,COCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,3,1.398559677,COCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
2838,0.5749380305737819,0.753908250550115,0.0048932084958134,0.2862989319187356,0.3908069381597212,0.0,0.135864726997427,0.0052800178124804,0.3413797180430475,0.3448545263423857,9.134120781371808e-05,1.0,0.55984411157485,0.3559561918353066,0.3171667890308754,0.8452933478028234,0.0,0.5474298384032327,0.0159659488874122,0.0235634225427433,0.7173317487339794,0.0220989586662641,0.0122942293539751,0.1433686130812277,0.0345428495674741,0.0112819549522427,0.1745121568333847,0.5353706113744334,0.095051543284948,S=C=Nc1cccc2ccccc12,1,2.966730565,S=C=Nc1cccc2ccccc12
7955,0.5959021273094811,0.939016843343942,0.0247748371899681,0.0202020886370804,0.4825701583812017,0.0341039619379535,0.1429332813896084,0.0238155072453498,0.3490346649009836,0.4873743121851369,0.0103079165089854,0.8717674229994108,0.7328118492398381,0.3574732185596367,0.2275281412240692,0.8265851902814555,0.0119615887622435,0.3863703490534099,0.037528061636824,0.0540379264306795,0.8557657847020658,0.0211612806638182,0.0527267816528057,0.09425361217707,0.0391923478606474,0.010122882129478,0.1748346256997427,0.4879953291588594,0.1167529063129169,CCOP(=S)(Oc1cnn(C)c(=O)c1OC)c1ccccc1,0,4.824,CCOP(=S)(Oc1cnn(C)c(=O)c1OC)c1ccccc1
2170,0.5735993416787644,0.7355893180950238,0.0287891684316791,0.2725930417577696,0.4724998188018715,0.0379022711918217,0.0112054450517755,0.0282725147233228,0.3544256412391938,0.3423927364691858,0.0377045891671313,1.0,0.5566609402974493,0.357230197274209,0.187753463993741,0.9499205199374208,0.0060587090966886,0.6119594519000395,0.0261202205420161,0.0264315859727644,0.712418244964282,0.0240619564130122,0.0241916494169823,0.2101482050567079,0.0516316053181061,0.012091962873991,0.0347539154576682,0.4882607461240554,0.0594209471664683,CC(NCCc1ccc(O)cc1)C(O)c1ccc(O)cc1,2,2.193606981,CC(NCCc1ccc(O)cc1)C(O)c1ccc(O)cc1
3145,0.5932034389265859,0.7306380200836348,0.0631247649399235,0.330568876514519,0.4634174678932132,0.0492136281124111,0.0040478485966285,0.0684039976825164,0.346850871509747,0.4217017199162564,0.0103079165089854,1.0,0.7631948000289748,0.3635154414404356,0.2003447598247682,0.9802680318866848,0.0473253753449405,0.5296252292139579,0.0572726782924156,0.0302896683678868,0.9955157022668694,0.0,0.0890718652925856,0.0182557251738753,,0.0,0.0350000672611945,0.4852000200318228,0.4636390532645617,CC(=O)N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,3,1.5920967780000002,CC(=O)N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1
46,0.5815748497281665,0.745598949954827,0.0170787228567469,0.2967559949820401,0.3401581854073326,0.012180793724421,0.0660271754692505,0.0050394769050991,0.3473626057639627,0.4388570600165805,9.134120781371808e-05,1.0,0.7736091125399716,0.3574490182941432,0.315292398489676,0.950928869838139,0.0048868076169572,0.5249896443492219,0.0154954113611465,0.0265388823119662,0.995200717250606,0.0115556796277628,0.0238341206123303,0.0554854058182344,0.0145070877644708,0.0060459814369954,0.204001782360444,0.485288487300168,0.125536807907368,O=[N+]([O-])c1ccccc1Cl,1,2.784135182,O=[N+]([O-])c1ccccc1Cl
658,0.3448993801892495,0.9349707934160894,0.0,0.0207332195723609,0.269394874682415,0.0,0.6409998445859066,0.0061311122012259,0.3524437865333858,0.4011628056134171,0.0287009842360602,1.0,0.6719719398590331,0.3625079438068264,0.2938374502511537,0.4905703068560018,0.0059586816922515,0.7227817797928394,0.0,0.0,0.2996272771587882,0.0,0.0234882266662041,,,0.0,0.2040575567085225,0.7942374602331632,0.0,CCC[Si](Cl)(Cl)Cl,2,2.259831721,CCC[Si](Cl)(Cl)Cl
9868,0.5736927953193824,0.7404151293495336,0.0195292860112037,0.3368402770126324,0.3730324259033545,0.0244962839219488,0.0109730650388398,0.0181952695447856,0.3473342889555696,0.363931385070311,0.0103079165089854,1.0,0.6007696603693202,0.357200439752249,0.1942467052250523,0.9497851922032609,0.0,0.5268036228407564,0.0177187909699897,0.0551706017672559,0.8556417831259748,0.01366484520812,0.017795724100316,0.0912074114891395,0.0426752498792811,0.0052359735152472,0.034806317805905,0.4880126136123075,0.0982360499336094,CNc1ccc(C(C)=O)cc1O,2,1.673920967,CNc1ccc(C(C)=O)cc1O
7772,0.43942590768273,0.934969698303022,0.008008867950672,0.2663534065031898,0.2419520091259402,0.0126340903972739,0.0070181572295695,0.0108867060429725,0.3522354774096073,0.2386975148889685,0.0484803835295788,1.0,0.4422781940653091,0.360878156798059,0.0793229621398524,0.967681612985912,0.0055595223406923,0.6732755213470878,0.0072663924857671,0.0,0.7121576860252241,0.0,0.0054852946330268,,,0.0,0.0347353600229765,0.4883123106808487,0.0,CCC(C)(C)O,2,1.945,CCC(C)(C)O
114,0.5744173680111688,0.7576883062468321,0.0209861636216077,0.0578130599519249,0.528123323520406,0.0238980764709598,0.1356896178848929,0.0727242577395982,0.3526360241895691,0.3993034566173224,0.0240132426254404,1.0,0.6462883619737749,0.3574195443409125,0.2080045153495428,0.848666478762453,0.0110929921398446,0.2737190790296818,0.0190406063109498,0.2426547659420945,0.9948847340032898,0.0464762825666179,0.047182958045339,0.2388496738407746,0.0628104440521866,0.0303267964787785,0.2040017915453453,0.4882778500389583,0.1500017566392292,[O-][S+]1c2ccccc2N(CCCN2CCN(CCO)CC2)c2cc(Cl)ccc21,2,2.623226541,[O-][S+]1c2ccccc2N(CCCN2CCN(CCO)CC2)c2cc(Cl)ccc21
12988,0.5755908007109929,0.937189808803308,0.0946653734238603,0.2655740980222874,0.5163293501725545,0.0964413419425974,0.0052987815333077,0.0782646901349601,0.3488454566918407,0.4332606159250773,0.0168034243798722,1.0,0.7546762123224461,0.3624413883324678,0.2085172134370206,0.9754332889397164,0.0666491375646282,0.5651160907744432,0.0858892620462993,0.0,0.856535719879643,0.0797623765039794,0.0996866476130991,0.0510961667898541,0.0400820403732822,0.0275280038171653,0.0348633066208009,0.4879697665714676,0.3697857276432072,O=C(NCNC(=O)NC1(CO)NC(=O)NC1=O)NC1(CO)NC(=O)NC1=O,3,1.5360855919999998,O=C(NCNC(=O)NC1(CO)NC(=O)NC1=O)NC1(CO)NC(=O)NC1=O
12903,0.5747726375715752,0.7627430433171174,0.0289079356281794,0.2519062260574817,0.5483423562913453,0.058740198971799,0.0117377341151845,0.0704098928028829,0.3490166360594018,0.4039079612261155,0.0554439055853811,1.0,0.5747504428164326,0.3566232528534489,0.1780331205424469,0.9470056397456728,0.0,0.3752703769753851,0.0262279772274204,0.2186167954815085,0.8565733720873815,0.0848900496824345,0.0457165987022993,0.3426911377130561,0.2801321114800383,0.0480906988419021,0.0348483150369979,0.4879169730585024,0.0891155515606735,COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@H](OC)[C@@H]1OC,1,3.371908829,COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC)C1OC
7870,0.5736065184096135,0.7098879345757015,0.0182782715414002,0.3269426889927881,0.3145002426748513,0.0237243870493498,0.0060515549042416,0.0184962471791261,0.3472778037560132,0.3580894124338474,0.029998971518738,1.0,0.6015734704560353,0.3617210017121159,0.1380912274783713,0.97139462581855,0.0,0.521718013553246,0.0165837538837305,0.0286317194552897,0.8558162749262913,0.0,0.017674800876399,0.0307023477131375,0.0072535438822354,0.0,0.0348148303045691,0.4879712938439604,0.1324084518062032,CCNC(=O)CC(C)=O,3,1.012,CCNC(=O)CC(C)=O
12852,0.5741381063979747,0.9391387866776928,0.0165996951641956,0.2414959603440593,0.4909536236506374,0.0360730931208359,0.0114495858726084,0.049553926631528,0.3526543277433193,0.3864511178293511,0.0729086738173611,1.0,0.5479625564889142,0.3568880856594033,0.1815545281371536,0.9482506547204334,0.0,0.3789960813687764,0.0150607927300156,0.0744596027225167,0.8538864506205396,0.1011224567298298,0.0265694881687249,0.2595173812370613,0.1700616527906663,0.0478827026528535,0.0347709488860304,0.4881775589766577,0.0616719399434817,COc1ccc2c3c1OC1C(O)CCC4C(C2)N(C)CCC341,1,2.924028626,COc1ccc2c3c1OC1C(O)CCC4C(C2)N(C)CCC341
10106,0.439980460765129,0.5151416479597609,0.011662938696332,0.2979212857890446,0.4743779975749508,0.0243535917590549,0.0074321375893431,0.0252610819904528,0.3524254231372969,0.2854841444624221,0.1618995918462795,1.0,0.4206387954748756,0.3609003256630109,0.0934846515596477,0.9679167509037332,0.0,0.4963424240546362,0.0105817065067078,0.0289035036829259,0.8532396416569276,0.0,0.0121957006040424,,,0.0,0.0347571688674999,0.4882129056330749,0.0,CCCCCCCCCCCCCCCCCCOCCO,3,1.522815239,CCCCCCCCCCCCCCCCCCOCCO
3089,0.4395934802131247,0.753519807537863,0.016017735901344,0.1188479521803327,0.456454073439449,0.0252681807945478,0.1356458028732494,0.0103867997195363,0.3543510384160129,0.3802745185856075,0.0145387629168595,1.0,0.741442772630172,0.3574495580282464,0.3972546710056353,0.8492511894004221,0.0,0.6249242111833504,0.023620265440635,0.0439456013476431,0.7124185230415723,0.0362110552496854,0.0419511884515415,0.1465506508369522,0.1402143802641753,0.0090689721554932,0.2040281672624141,0.4882607461057968,0.0,Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O,1,2.8595544260000003,Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O
12354,0.4396310667414571,0.9373794020107254,0.00730814149132,0.0247978855361389,0.5053508388179062,0.0203626207869869,0.6410754481989704,0.025532532344136,0.3524197259344743,0.3763802293450193,0.2005450463080433,1.0,0.4802128336950902,0.3609501442662699,0.1277440983202513,0.4900011582951317,0.0250088895307694,0.4278857006440161,0.0066306280418814,0.0,0.8534455434941721,0.0,0.0344954982829664,,,0.0,0.1399520397814608,0.4883472944605656,0.0,CCCCCCCCCCCCCC[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C,2,2.182606292,CCCCCCCCCCCCCC[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C
10150,0.1163431862313371,0.7042511810401888,0.0,0.0428778588438342,0.3331048155923832,0.0,0.1405574195013069,0.018430895216268,0.3524254269887913,0.1986581139109356,0.0394734512273189,1.0,0.5375256077126932,0.3625060705229039,0.1413560159095518,0.8364013243186327,0.0,0.670453707112896,0.0230563387870188,0.0276717315798816,0.3000216409922724,0.0,0.0198265947575922,,,0.0,0.1746636642943815,0.79420952360687,0.0,CCCSP(C)SCCC,0,4.942718739,CCCSP(C)SCCC
1439,0.5740530495887934,0.7478344252207944,0.0160494071537441,0.3325442716428008,0.4002260095801982,0.0244962839219488,0.0109208842497086,0.0293814053182107,0.3491464410442226,0.3848212994633531,0.0205244918101572,1.0,0.5673826467874029,0.3572500700700632,0.1736651992084755,0.9499982929914844,0.0,0.5019069976797459,0.014561520087642,0.0572634389105794,0.8556557947006131,0.0115556796277628,0.0187290536700888,0.0976575052758,0.0345428495674741,0.0060459814369954,0.0348064080829965,0.4880123004253393,0.0939523990928432,CCN(CC)C(=O)c1ccccc1O,2,2.52268252,CCN(CC)C(=O)c1ccccc1O
2924,0.4422694711737336,0.7281541668785463,0.0104119242265286,0.1180128497555457,0.3502531781879475,0.0235816948864559,0.1356450496718051,0.0244066022740205,0.3470575881821559,0.4119324428986034,0.0205244918101572,1.0,0.5735106555744309,0.3588629263970689,0.1556362885943328,0.8493926702623641,0.0,0.4152610304628498,0.0185341498895493,0.0495483156015883,0.8565232215179229,0.0,0.0186460700014263,0.0215423486219559,0.0145070877644708,0.0,0.1745016928680547,0.4879543844379598,0.0,C=C(C)C(=O)OCCSCC,3,1.371978451,C=C(C)C(=O)OCCSCC
13183,0.4423535071529254,0.9356426857576836,0.0213741364635087,0.0270381123713798,0.4315094130734695,0.0564329125193677,0.6409655482655776,0.0417123211845054,0.3490928193867134,0.5162438891176994,0.0593507101395754,1.0,0.5698600804423817,0.3626338386375667,0.1396918841797355,0.4909026234419819,0.00873915549145,0.409828126497645,0.0193926114832707,0.1412414967556302,0.8565727207099129,0.0,0.0394457565683457,0.0274920425652082,,0.0,0.1399243102884429,0.4879234551591492,0.0,CCOC(=O)CC[Si](OCC)(OCC)OCC,3,1.083,CCOC(=O)CC[Si](OCC)(OCC)OCC
7108,0.5735659363868291,0.9378763744870282,0.0486232902472337,0.0307400495355329,0.5136066210839317,0.0448711045117825,0.1357305749782243,6.257541731269304e-05,0.3516700391215308,0.6688959406662315,9.134120781371808e-05,0.8146223834349156,0.6849807863311929,0.3574341756636142,0.240627218790813,0.8698203322543333,0.007764696462892,0.4710491454435284,0.0476392306172661,0.0746428001981072,0.8552613224973071,0.0375188303557482,0.0517308491752057,0.2303046092763945,0.0383527078529681,0.0181379443109865,0.1650821942407211,0.4881063745300894,0.1270065682206131,Nc1ccc(OP(=O)(Oc2ccc(N)cc2)Oc2ccc(N)cc2)cc1,1,3.42988446,Nc1ccc(OP(=O)(Oc2ccc(N)cc2)Oc2ccc(N)cc2)cc1
7044,0.9956562947178588,0.9351982056420124,0.0133098438211365,0.2601525638875948,0.4570047150548103,0.0225818538579053,0.0109615674421164,0.0258725069857828,0.3525914955769789,0.350983556666637,0.0397479994135888,1.0,0.5848660262577565,0.3572382831062807,0.1680990604413049,0.9499991243436812,0.0,0.5068541392756123,0.0120759325443149,0.1098562105138165,0.9951923621135051,0.0279077001960329,0.0259268375112418,0.1373747734432123,0.0456588129002588,0.0121296329047162,0.0608287751082185,0.4132596092968007,0.1334856436643871,CCOC(C1=NCC(C)(C)CN1)c1cccc(F)c1,2,2.547108194,CCOC(C1=NCC(C)(C)CN1)c1cccc(F)c1
5856,0.1290716885840939,0.7276254102664589,0.0,0.2600788684643587,0.3403729217590939,0.0,0.0085089374381935,6.257541731269304e-05,0.3544114522765161,0.2199404378123322,0.0599066018296624,1.0,0.3578440242395344,0.3596227393410281,0.0947694261449321,0.96166878153918,0.0,0.6805063984823272,0.0,0.0,0.4441934009681989,0.0195360195360195,0.0,0.0730229006955013,0.0479013483916122,0.012091962873991,0.0021044902399934,0.7896176921395706,0.0,CC1CC(C)C(C)CC1C,3,1.14692137,CC1CC(C)C(C)CC1C
10042,0.9956202151019282,0.9398470771980778,0.0135157069617371,0.0321139680445019,0.2693948746824149,0.0304403019901124,0.1359106987899951,0.0203314816297392,0.3457795248936999,0.4537495742072457,9.134120781371808e-05,1.0,0.9229723161021804,0.364104212334294,0.2529081312369669,0.8465753700223949,0.0158576083429642,0.5689278647793317,0.0152727142113108,0.0257235867297421,0.9948940856988672,0.0,0.0290921118147548,,,0.0,0.2040017827367486,0.4132904523942475,0.0,O=S(=O)(F)CCCl,0,3.467075084,O=S(=O)(F)CCCl
8018,0.5742364477133977,0.7635080359110599,0.0160810784061442,0.3024906083340627,0.5150752047176889,0.0237243870493498,0.0117480596749971,0.0481254432807076,0.3489242325067532,0.3912925817141947,0.038731355634728,1.0,0.5459159918049229,0.3570662153158413,0.2068869195967934,0.949119551432915,0.0,0.4854529635073838,0.0145902552037499,0.1579873962467435,0.855832659939856,0.0742400735324278,0.0266801231248174,0.2655242485596118,0.1503327637515799,0.0447447567484889,0.0348148719069608,0.4879716171930652,0.1066224307692736,CC1=CC(=C2C(=O)c3ccccc3C2=O)C=CN1CCN1CCCCC1,1,2.951070876,CC1=CC(=C2C(=O)c3ccccc3C2=O)C=CN1CCN1CCCCC1
2287,0.5735994756556886,0.7356682556834954,0.0231833567568637,0.272594161328648,0.4881825691882855,0.0362157852837298,0.0112158753919369,0.030981674195267,0.3491286600413504,0.352143240768601,0.0377045891671313,1.0,0.5470502902745141,0.3572261260708602,0.1899689200661196,0.9498815882302216,0.0060587090966886,0.3751566107761065,0.0210341049909304,0.1074915891428569,0.855656676979197,0.0145902112202397,0.0246583606861107,0.212439770127688,0.0619636999983542,0.0130272794573251,0.0348086741276926,0.4880046132408768,0.0540526665277368,COc1cccc(C(=O)CCN[C@@H](C)[C@H](O)c2ccccc2)c1,1,2.797124831,COc1cccc(C(=O)CCNC(C)C(O)c2ccccc2)c1
11198,0.4423655363868843,0.7537888666494542,0.0171697777073972,0.3024774923721502,0.4243047838064482,0.0354438884111308,0.0102411899564875,0.0191302406078036,0.3488539050862673,0.3973035167687992,0.0766292744690516,1.0,0.5067838395679002,0.3581942939747574,0.1505742519247557,0.9546143982588504,0.0,0.405830631780257,0.0155780248199565,0.0280895348853616,0.8565732748422406,0.0238761774434119,0.0177974499165971,0.1401069836896031,0.0456588129002588,0.0247917836967405,0.034845100472489,0.4879099294780137,0.0,CCCCCC1=C(CC(=O)OC)CCC1=O,2,1.911338683,CCCCCC1=C(CC(=O)OC)CCC1=O
4780,0.573781160564834,0.7473567546712045,0.0525742789841445,0.3347917837497923,0.5490216292257415,0.0727169548932475,0.0115834268464611,0.0343983217892154,0.3468507059886647,0.4347049796144662,9.134120781371808e-05,1.0,0.6202602124181178,0.3570238270884238,0.2699364949599175,0.9489475073811614,0.0235768558475192,0.5578013777724014,0.0477002927389953,0.0,0.8561923053395916,0.0251643919746284,0.0481773823416702,0.3713971704099775,0.1782988371276078,0.0190732608943206,0.0348694642826765,0.4878636936754635,0.0796916020126151,O=C(Nc1ccccc1C(=O)O)C(=Cc1ccccc1)C(=O)Nc1ccccc1C(=O)O,3,1.633888407,O=C(Nc1ccccc1C(=O)O)C(=Cc1ccccc1)C(=O)Nc1ccccc1C(=O)O
472,0.5752106550993308,0.9423352250722344,0.0491419070052851,0.0312159855842659,0.5448665714139361,0.0797094137052683,0.1359128701010491,0.0503178331200244,0.3467432561740912,0.5444466547823725,0.0370296831532099,1.0,0.6994749904164203,0.3570630695051631,0.2340405564849472,0.8463966506648565,0.0281654730428316,0.4230841831385933,0.0475961279431044,0.1125699554536755,0.8575933029673372,0.0303061905824414,0.0710739024017354,0.1952519404142769,0.1358981622650364,0.0189045925649498,0.1745499645221719,0.4878133615825828,0.1248499517396667,CCOC(=O)OC(C)OC1=C(C(=O)Nc2ccccn2)N(C)S(=O)(=O)c2ccccc21,2,2.777442352,CCOC(=O)OC(C)OC1=C(C(=O)Nc2ccccn2)N(C)S(=O)(=O)c2ccccc21
9761,0.5776113634106814,0.9363640191532568,0.0475068786001306,0.2680161281730183,0.4344654409974251,0.0244962839219488,0.0066384825796703,0.0385888699877356,0.3472192996498746,0.4751257323213654,0.0389142321660431,1.0,0.6880675158046972,0.3611719413119302,0.1725087246507661,0.9691509071097616,0.0170704611603334,0.5567708011831737,0.0431026741617427,0.0286317194552897,0.8558660692857942,0.0144410045370474,0.0504311328624906,0.0133469513686134,0.0299713482818298,0.0027206916466479,0.0348432218187478,0.4879113632328694,0.3694748875320094,CCNc1nc(=O)nc(NC(C)(C)C(=O)O)[nH]1,2,2.485392119,CCNc1nc(=O)nc(NC(C)(C)C(=O)O)[nH]1
3456,0.4422525464969655,0.7342971866410146,0.0147667214315406,0.2224956726941583,0.2946672938135876,0.0244962839219488,0.2091794063474757,0.0161386870391317,0.3472865496393905,0.4119509897631683,0.0276474062072049,1.0,0.6268826664308753,0.3609709124742604,0.1761745913541223,0.967548447874503,0.010716429866214,0.5832919196916595,0.013397747885275,0.0,0.8556551439957782,0.0,0.0167986177569754,,0.0345428495674741,0.0,0.5908965416112305,0.4879530784685664,0.0,CC(C)C(Br)C(=O)O,2,2.371821813,CC(C)C(Br)C(=O)O
3884,0.5742791288761857,0.7521972175720023,0.0196242997684039,0.1188463277441399,0.5215407703494556,0.0118621935246749,0.1356458462396592,0.0374512858528376,0.3473553069007454,0.3456951825138125,0.0429622020426022,1.0,0.6285432542976288,0.3574195450405749,0.2201170961280775,0.8492502664452394,0.0,0.4943285223660278,0.026892476787414,0.1193270235683824,0.855642530541108,0.0465836364026335,0.0392393619522253,0.2976075925553851,0.0708704092428423,0.0327824671368452,0.2040017910662279,0.488020539346174,0.1442715624951799,NC(=O)C1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,2,2.811794389,NC(=O)C1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
1072,0.4401382153867024,0.7055502615085254,0.0086145806528236,0.2838955946229765,0.3191123877998988,0.023439002723562,0.005930533513388,0.0262693781469531,0.3527099725930637,0.3234883268450782,0.0382638082284071,1.0,0.4928210976876827,0.3619093585951168,0.1117964503739083,0.9728186235148604,0.0,0.4963728808546983,0.0078159515813293,0.0289035036829259,0.8534941214896229,0.0063445084526332,0.0127788017904976,0.0284592758740521,,0.0074047847574889,0.0347632546430062,0.4881905706982018,0.0,CCCCOCC1CO1,2,1.781120345,CCCCOCC1CO1
5303,0.5959022406205963,0.9378703994458714,0.0284289079356281,0.0212419535310263,0.4723658723596975,0.0452961922260398,0.1429066703997972,0.0294775257198978,0.3490087284059418,0.4893438640170506,0.0499645747147606,0.8619674711135248,0.7200731420261565,0.3591683023141688,0.1775792390930496,0.826988824069074,0.0121868409716472,0.3908826497416657,0.0408433756577647,0.0824839802612221,0.8557968174054845,0.0166750357136659,0.0592126495930627,0.0466126990490097,0.0349164124699611,0.0031415841091483,0.1748346651216026,0.4879894283268062,0.1224782065955756,CCOc1c(OP(=S)(OCC)OC(C)C)cnn(C)c1=O,0,4.573,CCOc1c(OP(=S)(OCC)OC(C)C)cnn(C)c1=O
2949,0.5740525026278804,0.7274870482592811,0.0080405392030721,0.1184880656045711,0.3964643123797834,0.0118621935246749,0.1356451680380682,0.0293595279420268,0.3490901398706119,0.3608386235606027,0.0511742177136724,1.0,0.5334872558409138,0.361279637611428,0.117822966430197,0.8493821552720248,0.0,0.5092601351489046,0.0163826080709757,0.0572634389105794,0.8556495165610294,0.0,0.0193663487168014,0.0505160815580136,0.0131805639594216,0.0,0.1745016959259258,0.4880208546586738,0.0963320214582363,CCSC(=O)N(CC(C)C)CC(C)C,2,1.6844858930000002,CCSC(=O)N(CC(C)C)CC(C)C
7340,0.5743170540108304,0.7540624639504178,0.0244977137314673,0.3102583487080362,0.5394328519428228,0.0354438884111308,0.0113094568819609,0.0436736528850562,0.3488795508527295,0.463697608750772,0.0591645062370716,1.0,0.5662921568374251,0.3571586396960617,0.1821268959675439,0.949636724645456,0.006048062309157,0.4287689039253086,0.0222266123094053,0.0816021877400204,0.8565860792792741,0.0241425808718403,0.0395212914994427,0.3370935366632451,0.1020647597103434,0.0112819549522427,0.034844113432225,0.4879123594851494,0.1339520892806906,CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN(CC)CC)c1ccccc1CC2,1,3.472406635,CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN(CC)CC)c1ccccc1CC2
1273,0.5880140526627902,0.9361353389560992,0.0195609572636037,0.2683733682529036,0.4896276118784987,0.0237243870493498,0.0660274778610492,0.022668186069513,0.34889585413904,0.3836203297243842,0.0389142321660431,1.0,0.6189280545987973,0.3572632942080352,0.2247104881717748,0.9499825093352582,0.005497857406268,0.5428979775161784,0.0177475260860975,0.0706502983327036,0.8558300146362117,0.0167359490870049,0.0315898724806734,0.1608325948333415,0.0437343007299866,0.0130272794573251,0.2040017873316707,0.4879707863475347,0.1139410463645076,CC(C)(C)N(NC(=O)c1ccc(Cl)cc1)C(=O)c1ccccc1,2,2.064740333,CC(C)(C)N(NC(=O)c1ccc(Cl)cc1)C(=O)c1ccccc1
10480,0.6024062066142697,0.941207140238852,0.0559433084582038,0.0315774154168815,0.5251741379995116,0.0579568968897981,0.1359128047123722,0.0299687355070385,0.3465361825391984,0.4391426649160159,0.0073150520623366,1.0,0.7283919121407881,0.3572300717456253,0.2804632075863918,0.8463987144672914,0.0158740208224964,0.5326488279874437,0.0537669941272606,0.0271096853185327,0.8557389991991596,0.028852626782999,0.0633295199575479,0.2068690312258954,0.0673491628141663,0.0166896451457722,0.1745499622293854,0.4878744256188897,0.1817592823503805,O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O,3,1.4069999999999998,O=C(O)c1cc(N=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O
12604,0.576073169624278,0.7396817890758265,0.202256576733506,0.2728535479555616,0.7085358858685888,0.1683863999632459,0.0080884945185035,0.2005184557524342,0.3488720785677017,0.4172652171693977,0.301474528198817,1.0,0.6230809297861111,0.3606545600784395,0.139792854154419,0.9667098706565834,0.1555132113105092,0.5494508627747006,0.1835060433541062,0.0567212543406513,0.8574358947321344,0.0,0.1841389524945472,0.0,0.6005060919085912,0.0,0.034922578945039,0.4879708537675261,0.2376138171941035,CCC(C)CCCCC(=O)NC(CCN)C(=O)NC(C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(C(C)O)NC(=O)C(CCN)NC(=O)C(CCN)NC(=O)C(C(C)O)NC(=O)C(CC(C)C)NC(=O)C(CCN)NC1=O)C(C)O,2,3.104452217,CCC(C)CCCCC(=O)NC(CCN)C(=O)NC(C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(C(C)O)NC(=O)C(CCN)NC(=O)C(CCN)NC(=O)C(C(C)O)NC(=O)C(CC(C)C)NC(=O)C(CCN)NC1=O)C(C)O
11570,0.4422700907161643,0.9364432775205312,0.0104119242265286,0.2611604520402251,0.4011229441435032,0.0235816948864559,0.0108948392934086,0.0127756549743119,0.3491221642090445,0.4143407900802923,0.0504321221210816,1.0,0.4861511203933007,0.3573261439712936,0.1514307683149456,0.9503984816297536,0.0,0.4138507370426428,0.0094466694204486,0.0480702464477615,0.8565239730101194,0.0185316383444945,0.0122155040411007,0.0617416385255424,0.0345428495674741,0.0064127317095412,0.0348392818411994,0.4879543374440818,0.0,CCOC(=O)C1=C(C)C=CCC1(C)C,2,1.848924092,CCOC(=O)C1=C(C)C=CCC1(C)C
7122,0.5764343855466005,0.7735580300259166,0.0119440210613828,0.2980125398119804,0.4938289907877398,0.0,0.0660274745831791,0.0351142149802191,0.3490903809949189,0.4391900318052703,0.0192231771562905,1.0,0.6078804490082389,0.3573466414127747,0.2171573602186957,0.950633050346402,0.0,0.4842612173634458,0.0108367306621648,0.0506045201291112,0.8557087390462772,0.0612012380253414,0.0335908208367436,0.2205187679045754,0.0624063800223332,0.027290205853493,0.2040017872960286,0.4880188456747614,0.1774492969626815,CN(C)CCCn1c(=O)n(-c2ccccc2)c2cc(Cl)ccc21,2,1.974223427,CN(C)CCCn1c(=O)n(-c2ccccc2)c2cc(Cl)ccc21
10293,0.4428036345192168,0.9376388997712168,0.0220748629228607,0.0310050070127073,0.4072493523125939,0.0457856935472754,0.1357380505315958,0.0302548633220834,0.3504892054676115,0.5277688666787176,0.0379892600421372,0.8234856658834917,0.6881934761483905,0.3620644034904595,0.167499541134217,0.8697154944661459,0.007764696462892,0.5621043792306972,0.0235520195398789,0.0514471734594843,0.8546030098179812,0.0,0.0431942138376205,,,0.0,0.2040105761874935,0.4881068642286136,0.0,O=P(O)(OCCCCCl)OCCCCCl,1,3.445759836,O=P(O)(OCCCCCl)OCCCCCl
10023,0.5747144774118687,0.7581377124190309,0.013111898493636,0.0948917922629173,0.3764398454244546,0.0126340903972739,0.1390722175077193,0.0102629168962169,0.3543537322204828,0.3538968144249533,0.0272855863352094,1.0,0.6997466075468884,0.3578719743530678,0.2568919207495682,0.8350346180698819,0.0,0.5359759255396109,0.0300712990068425,0.1017831082962497,0.7153126569818888,0.0260849774746635,0.0259577003610141,0.0785568739208263,0.0575264994862477,0.044322772512264,0.175367753365911,0.4883121713307781,0.1044539741229886,Cc1ncc2c(c1O)CSSC2,2,2.25418432,Cc1ncc2c(c1O)CSSC2
6492,0.9965232369519408,0.9349779492044944,0.0190581761317524,0.1126602705245557,0.4154906411015315,0.0443065588501541,0.135873584603119,0.0115324181364515,0.3532102445347544,0.5834995039008661,0.0094795540330008,1.0,0.8587444850521408,0.3574004009673374,0.3108592646241765,0.845014088963642,0.0063151857410251,0.4712757417599461,0.0274348521039492,0.0265388823119662,0.9966224284932544,0.0365651943486784,0.0427366358197715,0.0832281087273516,0.0406773778846502,0.0310467207584521,0.1745125515324351,0.4131886300970474,0.1583220614547573,Nc1nc2ccc(OC(F)(F)F)cc2s1,0,3.716378086,Nc1nc2ccc(OC(F)(F)F)cc2s1
3968,0.5747217777490838,0.937863122045865,0.0160652427799441,0.0212426971972924,0.423894194268219,0.0335766908642588,0.1429066623593951,0.0194751806925854,0.3513579962937238,0.4702975474825482,9.134120781371808e-05,0.8682555032318566,0.9357329503307416,0.3586767496356275,0.3331805491809215,0.8269886123435507,0.006668792743928,0.4688518034773333,0.0296259047071711,0.1138594016543095,0.8541168568602825,0.0181055276248427,0.0563135665291269,0.0365114503477506,0.0479013483916122,0.0035123978125444,0.2040193961645037,0.4882527078416511,0.0784881548969663,COP(=S)(OC)Oc1nc(Cl)c(Cl)cc1Cl,2,2.266535303,COP(=S)(OC)Oc1nc(Cl)c(Cl)cc1Cl
11036,0.4394214133654601,0.7042267289127924,0.008008867950672,0.2806251884834285,0.2393144360165433,0.0126340903972739,0.0068357411466577,0.0119034857091006,0.3524658694710766,0.2374789691031189,0.029998971518738,1.0,0.4422781940653091,0.3610597213412602,0.0793229621398524,0.9686620136320104,0.0,0.695357492714062,0.0072663924857671,0.0289035036829259,0.7110141915718344,0.0,0.0055880575815026,0.0258174941318504,,0.0,0.0347352941171634,0.4883123137161951,0.0,CCC(C)CO,2,1.279360016,CCC(C)CO
1867,0.5958632533780917,0.7656847510707193,0.0462400285041271,0.3105047325652302,0.5527765712263621,0.0593441834973329,0.0109659708654969,0.0474141661108451,0.347214442774694,0.4503629679273774,0.0197823962175663,1.0,0.6622135822300219,0.3574271250409508,0.2450116156959956,0.950988236195108,0.0108118540460491,0.3750966729242677,0.0419532695174296,0.1309291663080323,0.9952024161527124,0.0687697525374647,0.0648453312223865,0.3191650173912367,0.1433813974229567,0.0301853283073804,0.0349644710873407,0.4852840325729636,0.1697181613723448,CCOC(=O)c1nn(-c2ccc(OC)cc2)c2c1CCN(c1ccc([N+](=O)[O-])cc1)C2=O,2,2.200418035,CCOC(=O)c1nn(-c2ccc(OC)cc2)c2c1CCN(c1ccc([N+](=O)[O-])cc1)C2=O
7688,0.4399990870237091,0.9352090004515704,0.011662938696332,0.2656919839121359,0.3917841047832096,0.0243535917590549,0.0660272868422617,0.0108867060429725,0.3540841408786057,0.3888892720598557,0.038263808228407,1.0,0.59696262034516,0.3572156428519493,0.2233675209011297,0.949681170583946,0.0,0.3880224516073702,0.0105817065067078,0.0744010843886242,0.8539577962672731,0.0578027392257451,0.018463188726738,0.0832281087273516,0.0575264994862477,0.0280963668963592,0.2040017834591408,0.4882121142250064,0.0,CC1(C)Cc2c(Cl)ccc(O)c2O1,1,2.903634702,CC1(C)Cc2c(Cl)ccc(O)c2O1
7258,0.5761061116776249,0.9349787627056336,0.0246283576476177,0.1175878881421432,0.4618851298388281,0.0356930943030305,0.1356661692674721,0.0559279936839606,0.3488820268482794,0.4915130617913451,0.0238337483710814,1.0,0.8790567969971274,0.3622738747258562,0.2735917409119772,0.8493689872784264,0.0091494634102817,0.5006645069495994,0.0405201056015516,0.1139329665218768,0.8569014088452821,0.0181055276248427,0.0686226828291995,0.0220629595605014,0.0316580526978606,0.0121673029354414,0.204028209916367,0.4876654354089034,0.1933557366844302,CC1C(=NOC(=O)N(C)SC(Cl)(Cl)Cl)SCC(=O)N1C,0,5.031586459,CC1C(=NOC(=O)N(C)SC(Cl)(Cl)Cl)SCC(=O)N1C
12910,0.4597504912964332,0.5137917587498714,0.0109622122369801,0.2988618557147242,0.4280113563803355,0.036649974387172,0.0074957412378924,0.0067413735579888,0.3417781065672472,0.3540809625261618,0.1050527135947942,1.0,0.4716857850205568,0.3604087101324567,0.1078234780538137,0.9653908224040378,0.0,0.5422469817461089,0.0099459420628221,0.0,0.8729062544395972,0.0,0.0195096121900344,,,0.0,0.0359553256866084,0.4808454633623025,0.0,C=COOOCCCCCCCCCCCC,2,2.127985387,C=COOOCCCCCCCCCCCC
1231,0.5742762756670963,0.7523001847019106,0.0116946099487321,0.0579509395321114,0.5158256582912548,0.0112639860736859,0.1357276874845339,0.0424059764565894,0.3529534752726,0.3801365244982998,0.0685756532530111,1.0,0.5843200066838894,0.3574195936285332,0.2058227988179771,0.8483805248169883,0.0110929921398446,0.2668072730018094,0.0196979220919164,0.1244352897764551,0.9948844265768176,0.047151824466177,0.0341270154357451,0.2785703102002891,0.0741239404119011,0.0327824671368452,0.1745151344079877,0.4883556919755127,0.1065739012162323,CN1CCCCC1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21,2,2.778360255,CN1CCCCC1CCN1c2ccccc2Sc2ccc([S+](C)[O-])cc21
8376,0.5767504487516579,0.7124291875266437,0.0279657158692769,0.2981365472132144,0.3855337107914308,0.0128832962891735,0.0660272234503432,0.0178416466858226,0.3524285581785399,0.3334669774232343,9.134120781371808e-05,1.0,0.712742524374197,0.3574488062384878,0.2205714049079121,0.9509305421663512,0.0,0.6054116975071848,0.0253731075232125,0.0468537340731906,0.7288422030601622,0.0125062767852494,0.0300478882697795,0.0925898439424116,0.011514283189158,0.0060459814369954,0.2040017834850329,0.4877000737640982,0.2686557096197194,N/C(CNc1ccc(Cl)cc1)=N\O,1,2.6470372230000003,NC(CNc1ccc(Cl)cc1)=NO
12756,0.5753126408657081,0.7293450989164777,0.0111482808448306,0.2987394339959285,0.3897342754882589,0.0,0.0660258881109305,0.0315647901165826,0.3548203243670789,0.3331590416400825,9.134120781371808e-05,1.0,0.6202602124181179,0.358677883983846,0.2026748154615446,0.957205418503968,0.0,0.4901999875289379,0.0101147608699556,0.1145268778211588,0.7176353379162721,0.0167359490870049,0.0266190518759368,0.0706027748843752,0.0072535438822354,0.0168505000188339,0.2040017834725063,0.5353545409599716,0.3005635137236969,Clc1cccc(N2CCNCC2)n1,1,3.055389317,Clc1cccc(N2CCNCC2)n1
13092,0.4413995569999704,0.9583185588621936,0.0067578534808685,0.2405142554956572,0.457897505933702,0.0118621935246749,0.0114918295759166,0.0059087712177403,0.3472756155473987,0.2969382772255058,0.0875879453628142,1.0,0.4317970950401121,0.3568627773452442,0.1517704579728548,0.948169761094128,0.0,0.5190619829882244,0.0061313553995079,0.0280895348853616,0.8556372897111937,0.0271511014419519,0.0056324117946184,0.1370183796238502,0.0305022958324329,0.0115995700051122,0.0348050706800677,0.4880211207500708,0.0,CC(=O)CCC1Cc2ccccc2C(C)(C)C1(C)C,1,2.997327565,CC(=O)CCC1Cc2ccccc2C(C)(C)C1(C)C
6741,0.5958664737181658,0.7302832986961397,0.0241136997961163,0.367089834934397,0.3217719491474019,0.0118621935246749,0.0081339735938495,0.0160462845675386,0.3473602467133995,0.4156685081973573,0.0103079165089854,1.0,0.6815547856828108,0.3597175914087903,0.1960353128224463,0.9624082155544984,0.0059863973747327,0.5207301957007253,0.0218781990265979,0.0271096853185327,0.8556543962014501,0.0179449798006093,0.0249697006110603,0.0277427029091172,0.0048356959214902,0.0108827665865919,0.0348052394664882,0.4880203121361763,0.4040390872713801,Cc1ccn(C(N)=O)n1,2,2.178286823,Cc1ccn(C(N)=O)n1
2388,0.5879675064805785,0.93786118497583,0.0237653160197153,0.0303675598531118,0.3863509860374864,0.0453983755854773,0.1357340591986789,0.0460899750703103,0.3513661985560457,0.4831064530696253,9.134120781371808e-05,0.8568680736923836,0.7027204813678267,0.3638839299812041,0.1377857511367115,0.8699383464532754,0.0076890528130231,0.4967822196562139,0.0250857563621342,0.1194707132414817,0.8546426837746365,0.0063445084526332,0.0460176650864214,,,0.0099345612458998,0.1650815057953988,0.4880784303332238,0.2018708303597489,COP(=O)(NN1CCOCC1)OC,3,1.550983243,COP(=O)(NN1CCOCC1)OC
3837,0.5751628288942194,0.7411652018826639,0.0201666699657554,0.1126878095269554,0.4037764178815367,0.0,0.1358733799610754,0.0178244075977798,0.3526664944534544,0.3303092735723236,0.057121095990614,1.0,0.579735377473771,0.359969273427829,0.1618870481272191,0.8450711764774684,0.0,0.569014136912174,0.0284405811677232,0.0477679202121956,0.7166979574674367,0.0365651943486784,0.0260250759174038,0.097962376104984,0.0406773778846502,0.0407851464259016,0.1745125496425375,0.5353727462251472,0.2592684686503487,CCCNC1CCc2nc(N)sc2C1,2,2.421879386,CCCNC1CCc2nc(N)sc2C1
5586,0.4398898338452406,0.937861536453993,0.00365407074566,0.0145736892401098,0.3863509860374865,0.0111922302880862,0.143732423026588,0.0134787460572355,0.3513662127092365,0.3143121794046846,0.0175316273635084,0.924389779064022,0.6531141144836915,0.3574733711617585,0.2235785501901858,0.8231146098858936,0.0054260711863822,0.5174294805343891,0.0274528115515166,0.0794770477324538,0.8531341946242628,0.0063445084526332,0.0259477221252727,0.042623743686067,,0.0069812980203296,0.1749161002360678,0.4882573379987316,0.0,CCP(=S)(OC)Sc1ccccc1,1,3.411825395,CCP(=S)(OC)Sc1ccccc1
11369,0.1111140339457188,0.7051010685137383,0.0,0.2758370678331412,0.2688426195880703,0.0,0.3192245105863356,0.0068483962814825,0.3524658694710766,0.2399282585353863,0.0587189606288977,1.0,0.4250085579077355,0.3265363809330617,0.1035263260431926,0.51457198150793,0.0,0.7282383980365021,0.0,0.0,0.4304429686351018,0.0,0.0067960623343586,,,0.0,0.0010974693878129,0.7961977701466783,0.0,CCB(CC)CC,1,2.62014935,CCB(CC)CC
2240,0.9956565663801332,0.7742795776677251,0.0296957580316316,0.2859805953270813,0.5168282118183705,0.0470781377798542,0.0116917432747878,0.0610961968296853,0.347265557672519,0.4605075114826941,0.0192231771562905,1.0,0.6762837871138904,0.3565429992185028,0.2125297211303862,0.9466116094969776,0.0170876751577291,0.3875470600918739,0.0269427632406026,0.1416365631396915,0.9951936634288564,0.0529619220919713,0.0522247947390142,0.2172665184180182,0.2067097701510251,0.0223779121807189,0.0608287908536197,0.4132594625778215,0.1593598244153511,C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,2,2.388281267,CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
7368,0.5771402553568425,0.7726806969380332,0.0287733328054791,0.3097567846417065,0.4587710062432345,0.0,0.0082527886329233,0.0193726594955367,0.341758352375412,0.4719695323864702,0.0587881637071108,1.0,0.6275514677538658,0.359684509525087,0.1822984449645293,0.9620247768241078,0.0,0.4808197595194118,0.0261058529839621,0.0572634389105794,0.8559153516619382,0.0422862466679017,0.0401365036475236,0.0879835033963909,0.071686106072974,0.014566860494877,0.0348155749664488,0.4879707585432732,0.2797247311481103,C=CCn1c(=O)c2[nH]c(C)nc2n(CCCC)c1=O,0,4.038608573,C=CCn1c(=O)c2[nH]c(C)nc2n(CCCC)c1=O
4017,0.5886769290811718,0.9366249237102384,0.0871553276984896,0.2537017024360193,0.6689289448661948,0.1456350380075184,0.0128323123419653,0.1303145371250418,0.3471127061204389,0.4524324963158533,0.1732042372037947,1.0,0.5875241224353096,0.3557088770186321,0.1767300554412206,0.942453751558587,0.0881245940467481,0.4122051262422193,0.0790754476392305,0.4084821932061286,0.8568370867765608,0.0966597422608393,0.101930891411604,0.5054656201249609,0.6587991117645866,0.0473757501673696,0.0348892151603987,0.4878895640041419,0.0851218897030065,COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C,2,2.340961886,COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C
8851,0.4413978792104682,0.7350625586027222,0.0067578534808685,0.2653736900788244,0.3572963385119124,0.0118621935246749,0.0081109991750207,0.0059087712177403,0.3491447755973247,0.2949635609012962,0.0678968903530616,1.0,0.4381044047802315,0.3599836603441162,0.1178610781917557,0.9632950965114768,0.0,0.5206164250351908,0.0061313553995079,0.0539789362881981,0.8556384383574808,0.0115556796277628,0.0058579620323836,0.0927653101892381,0.0345428495674741,0.0157079205457417,0.0348050360219233,0.4880212007781759,0.0,CCC(C)C1CCCCC1=O,2,1.808022377,CCC(C)C1CCCCC1=O
584,0.5758752547389927,0.7324374038989225,0.010206061085928,0.2978966006261059,0.4029886132289594,0.0,0.0660673640364089,0.0101390340728975,0.3545202965712811,0.3579611736798653,9.134120781371808e-05,1.0,0.6568006090729647,0.3572609170105975,0.3406470751646956,0.9501471095347082,0.0,0.5444666230405948,0.0092598911657477,0.0508776311414073,0.7197847406476378,0.020597102299143,0.0251605058366806,0.1070403503444903,0.0426752498792811,0.010122882129478,0.2040105736135464,0.5352339623696614,0.1807513291915641,Clc1cc(Cl)nc(-c2ccccc2)n1,3,1.477271784,Clc1cc(Cl)nc(-c2ccccc2)n1
11251,0.6024075899223138,0.7418083601917094,0.0524515528810942,0.2900071076817759,0.5235889818654098,0.0593441834973329,0.0109241096876298,0.0373391347813288,0.3468506443806616,0.4457261031148263,0.0192231771562905,1.0,0.681578595818445,0.3574150627853259,0.2337053492858299,0.9509160034862086,0.0224875988884917,0.3777467107892582,0.0475889441640774,0.0265388823119662,0.9952021806587878,0.0222733964948232,0.0626013261020009,0.1668978508739218,0.111574874725473,0.0112819549522427,0.0349635722479501,0.4852841938172648,0.1816534993921518,COc1cc([N+](=O)[O-])ccc1N=NC(C(C)=O)C(=O)Nc1ccccc1OC,3,1.586953226,COc1cc([N+](=O)[O-])ccc1N=NC(C(C)=O)C(=O)Nc1ccccc1OC
9027,0.5747155523658909,0.7539494746053649,0.0062511134424671,0.3251871560330737,0.3445773226603101,0.0,0.0116374319923834,0.0051008047451051,0.3548305024453856,0.3366626895662252,0.0103079165089854,1.0,0.4850929061857836,0.3566479713309039,0.2195169520555097,0.9471490337719368,0.0,0.5667248657600814,0.0056715935417826,0.0748073334105858,0.6064752253404024,0.034062278533337,0.0067262697410132,0.0953070480613632,0.0345428495674741,0.0229689138653596,0.0175680852081585,0.5354241294912424,0.1266095381680093,Cc1c[nH]c2ccccc12,2,1.58004191,Cc1c[nH]c2ccccc12
7436,0.576158281764952,0.9368195733562218,0.0195649161701538,0.2666120947811525,0.4710545336672541,0.0343675026457437,0.0115239242176959,0.0230752137377769,0.6253233376627978,0.3948942234773178,0.0182880823436485,1.0,0.6224897458901851,0.3567641476711677,0.2375338729030781,0.9476568942219123,0.0057442031551818,0.3764129531901242,0.017751117975611,0.0777827931798087,0.8558019149295095,0.0604349304083535,0.0343959774124728,0.1339696922956547,0.0274166778706938,0.0335281776425342,0.0348147037413616,0.487988377443755,0.1308713543211762,c1ccc2oc(C3(Cn4ccnc4)OCCO3)cc2c1,2,2.431826765,c1ccc2oc(C3(Cn4ccnc4)OCCO3)cc2c1
9247,0.577298770576985,0.7753527052990837,0.0292365248718303,0.2866117497343475,0.5056470369980072,0.0,0.0109623013945701,0.0316748457317386,0.3488936832014465,0.4713637620762773,0.0383550131047673,1.0,0.6118667020702306,0.3572458351442948,0.191875310044448,0.9500443286255232,0.0,0.4701321402698845,0.0265261040570391,0.1453587307589738,0.8559166770845886,0.0529147704337998,0.0467113797020425,0.143624026169922,0.0591034339735284,0.0200963628806549,0.0348156134684378,0.487970758183055,0.2633453160647524,CC(Cc1ccccc1)NCCn1cnc2c1c(=O)n(C)c(=O)n2C,1,3.533282598,CC(Cc1ccccc1)NCCn1cnc2c1c(=O)n(C)c(=O)n2C
12290,0.4399138957338278,0.7300332168231457,0.00365407074566,0.2270816493257027,0.4894630307430599,0.011719501361781,0.2091794634686257,0.0121294814454369,0.35243223668504,0.3071728731907973,0.1140596458970541,1.0,0.4628053248318027,0.3570304208452571,0.1498313110167474,0.9489795520684662,0.0,0.5007701181037238,0.0033153140209407,0.0233178474462912,0.8533593617587893,0.0188198835219952,0.012532859323733,0.2545799965751675,0.0437343007299866,0.0217539019827372,0.5908965434957926,0.4882403451655212,0.0,CCCCC(CC)COC(CBr)c1ccc(C2CCCC2)cc1,1,3.183438403,CCCCC(CC)COC(CBr)c1ccc(C2CCCC2)cc1
699,0.5736096573664298,0.9402566191755108,0.0275381539618757,0.2604550210968109,0.5171093858217303,0.0371303743192227,0.0121247538422338,0.0163582793380527,0.3491289980715498,0.3806487201788111,0.0285147803335563,1.0,0.550408522653097,0.3565667357833888,0.2447341455671083,0.9466941358036556,0.0053748415262029,0.5558309652824115,0.0249851834557568,0.0492196822288101,0.8556479727339581,0.0846203394199315,0.024509432549791,0.3430236858054789,0.1574200718953324,0.0339504121410392,0.0348080148199664,0.4880064131222696,0.0494523139966474,Cc1cc(C2(c3ccc(O)c(C)c3)C(=O)Nc3ccccc32)ccc1O,2,2.822316475,Cc1cc(C2(c3ccc(O)c(C)c3)C(=O)Nc3ccccc32)ccc1O
5529,0.4395863905314268,0.7058326074674958,0.016017735901344,0.2807589158876165,0.2680811909648863,0.0252681807945478,0.0064123320422158,0.0227276163347605,0.3524415397288256,0.2624054817690355,0.0480128361232578,1.0,0.4939009570035041,0.3614551913941207,0.0904417643839736,0.9704809435210994,0.0,0.6872747347055944,0.0145327849715342,0.0,0.7114612921215199,0.0,0.0111431844661762,0.0258174941318504,0.0072535438822354,0.0,0.0347445592224949,0.4882608483913339,0.0,CC(O)CC(C)O,3,1.181330989,CC(O)CC(C)O
2599,0.6057677557429602,0.7305301655078125,0.021481026940359,0.3464681338917899,0.4118697604212036,0.0235816948864559,0.0109162397489842,0.0325962518976691,0.3490250122672748,0.4200099940286004,9.134120781371808e-05,1.0,0.6475142568860818,0.3572459239150734,0.1934751128207452,0.9500520048461132,0.0,0.4098113526005572,0.0194895925001346,0.0616637058756298,0.8565217885161404,0.0094099417609976,0.0317449365954008,0.0832281087273516,0.0239506741958061,0.0060459814369954,0.034840637989051,0.487950265483009,0.2483517017328722,COC(=O)c1cccc(/N=N/N(C)C)c1,1,3.5380000000000003,COC(=O)c1cccc(N=NN(C)C)c1
11954,0.5732554805686518,0.7538000551282544,0.0170589283239969,0.2830960105558948,0.4502844945686084,0.0118621935246749,0.0117812896563841,0.006034055035829,0.3473813893795668,0.3597954523496632,0.0277726847409654,1.0,0.5179432178301324,0.3568437538419943,0.2299634350489577,0.9480721650903526,0.0,0.5549110279770186,0.0154774519135791,0.0,0.855641856421208,0.0216396650564988,0.0114452630569667,0.2740421355286073,0.1197533709790306,0.012091962873991,0.0348051691530708,0.4880206931497357,0.0598432846820075,NC(=O)C1c2ccccc2CCc2ccccc21,2,1.995090157,NC(=O)C1c2ccccc2CCc2ccccc21
8382,0.5760720347243369,0.7117945497900644,0.0200676973020051,0.1158219400923191,0.3555193302593472,0.0238309007783555,0.1357754947614814,0.0294008533014804,0.3490400777139222,0.4817984663014314,9.134120781371808e-05,1.0,0.8019461778667772,0.3637752181393291,0.2344355441743498,0.8480080815249725,0.006048062309157,0.5454160456444812,0.0363822488820243,0.0782443292748672,0.8568389126244857,0.0063445084526332,0.0382890163648771,0.0205318973731757,0.0048356959214902,0.0365019088063243,0.1745148482064806,0.4876759466053573,0.2184617784407538,CNC(=O)ON=C1CSCS1,0,4.16995688,CNC(=O)ON=C1CSCS1
9974,0.5892566781876145,0.7437567408470055,0.025099467527069,0.2289925546680583,0.4159674223670665,0.0237243870493498,0.2091795191122621,0.0170689693927717,0.3489148263858401,0.3807813776520938,0.0182982050323845,1.0,0.7191350198471799,0.3572105002494967,0.2709738124057465,0.9495375159282046,0.0058740282821991,0.5424841273183054,0.022772579515454,0.0476565962757323,0.855843373836115,0.0498796404008115,0.0303259522176493,0.1360495161108831,0.0654095241471157,0.0248605189598407,0.5908965425739909,0.4879716182533297,0.1601369438640904,NN1C(=O)CC(c2cccc(Br)c2)C1=O,2,2.225790487,NN1C(=O)CC(c2cccc(Br)c2)C1=O
11450,0.4394226555953275,0.5154131628489312,0.008008867950672,0.2976691028142362,0.4823504194033466,0.0126340903972739,0.0075850995456198,0.0119034857091006,0.3524254231372967,0.2298437069291828,0.199797510680603,1.0,0.3913591636604492,0.3608738190725581,0.0907399137957811,0.9677873410430384,0.0,0.6975798654042996,0.0072663924857671,0.0289035036829259,0.7110145974696419,0.0,0.0056720874773138,,,0.0,0.0347353352229014,0.4883121706650896,0.0,CCCCCCCCCCCCCCCCCCCCCCO,3,1.6462661230000002,CCCCCCCCCCCCCCCCCCCCCCO
11735,0.6027266415862889,0.7427952589369655,0.0561293770660543,0.2899527025365566,0.6127166795329709,0.0474487740986997,0.06606895342037,0.0359131392748114,0.3468507106496896,0.4249180460452134,0.0587881637071108,1.0,0.662215860498423,0.3566852840600218,0.2571184429841969,0.9472227787842716,0.0352015825430689,0.5246483193395648,0.050925809522099,0.0497618667987381,0.8561811012746248,0.0523422439867389,0.0755708814439037,0.4208184374271621,0.2511258880733946,0.0225639099044855,0.2040105985868852,0.4879708574881745,0.1658865917584077,CC(=O)C(N=Nc1ccc(-c2ccc(N=NC(C(C)=O)C(=O)Nc3ccc(C)cc3)c(Cl)c2)cc1Cl)C(=O)Nc1ccc(C)cc1,2,2.263142156,CC(=O)C(N=Nc1ccc(-c2ccc(N=NC(C(C)=O)C(=O)Nc3ccc(C)cc3)c(Cl)c2)cc1Cl)C(=O)Nc1ccc(C)cc1
11233,0.5771436353772843,0.7562351943207067,0.0459431105128763,0.2809450964910056,0.5205070205292897,0.047792594482617,0.0113075843290395,0.0618439476634674,0.3490402732946634,0.4395667030832054,0.0381721365734523,1.0,0.6419136396326757,0.3568389164965242,0.1828243656395196,0.9482164448523012,0.0,0.3763003646054635,0.0416838778039187,0.107365743765289,0.8539703038522801,0.0372010745781501,0.0588415308020157,0.1840651018920779,0.115754087992646,0.0216259030617846,0.034792860024797,0.488143203598621,0.236891088401124,CCO/C(O)=N/C1CCCN(c2nc3cc(OC)c(OC)cc3c(=N)[nH]2)C1,2,2.574527817,CCOC(O)=NC1CCCN(c2nc3cc(OC)c(OC)cc3c(=N)[nH]2)C1
13260,0.346399889667645,0.9679567536732488,0.0,0.2257960790660792,0.4630490018011963,0.0,0.0664515727768402,0.0306044070292554,0.3539808691555061,0.3738065908807339,0.0446731899286559,1.0,0.5955789595611414,0.3588744333026288,0.4537543902293833,0.9572290031141942,0.0417370076664724,0.6648210057424018,0.0,0.0517788028056728,0.6058749693082647,0.2249052628515093,0.0527080978072917,,0.150625280507886,0.1807958555443037,0.2040731584835046,0.7881857908519916,0.0,ClC1=C(Cl)C2(Cl)[C@H]3C(Cl)C(Cl)C(Cl)[C@H]3C1(Cl)C2(Cl)Cl,1,2.949,ClC1=C(Cl)C2(Cl)C3C(Cl)C(Cl)C(Cl)C3C1(Cl)C2(Cl)Cl
6323,0.4394235648827904,0.7033420263260504,0.008008867950672,0.2884254196009475,0.204328640270571,0.0126340903972739,0.0060799013658089,0.0113950958760366,0.3521601520351289,0.2344212404376774,0.0390059038209979,1.0,0.4516183269953444,0.3617423035842785,0.0762336693388365,0.9719268328914952,0.0,0.689344623453512,0.0072663924857671,0.0,0.7113010020415326,0.0,0.0055040273575607,0.0129087470659252,,0.0,0.0347353244350594,0.4883123209363752,0.0,CCC(C)O,2,1.522427828,CCC(C)O
13223,0.4423342806305943,0.9379373581430566,0.0171697777073972,0.256538555191289,0.4832079935734046,0.0354438884111308,0.0117361513035985,0.0181134609416756,0.3252428229028786,0.3995035776449384,0.079130109433094,1.0,0.4962460399375713,0.3564641468681408,0.1796468663834602,0.9462164610786686,0.0060587090966886,0.4178683327751342,0.0155780248199565,0.0524705134128119,0.856608111423505,0.1660461314261944,0.018493003841415,0.1223470981243403,0.1357217662735702,0.1806471968023237,0.0348439349685017,0.487913100364815,0.0,C#CCC1=C(C)[C@H](OC(=O)[C@H]2[C@H](C=C(C)C)C2(C)C)CC1=O,1,2.815,C#CCC1=C(C)C(OC(=O)C2C(C=C(C)C)C2(C)C)CC1=O
12819,0.5737896122400172,0.7374919242059466,0.0230408361210633,0.2746939125712314,0.4497524597262758,0.0237243870493498,0.0110526874180916,0.0242207476739561,0.3488781155172832,0.3669282798926095,0.0550776857441565,1.0,0.5922119302685604,0.3572344872143769,0.2039013717241797,0.9499883026419724,0.0,0.5497574096107404,0.0209047969684452,0.0804105222609625,0.8558180001718056,0.0773828109341847,0.0249891807964685,0.1721502796204222,0.0794975898013985,0.0807619763381624,0.0348148753120294,0.487970865571435,0.1388924969342354,O=C1CCC(C(=O)NC2CC2c2ccccc2)N1,1,3.405641568,O=C1CCC(C(=O)NC2CC2c2ccccc2)N1
4611,0.5735140004736448,0.9400700599789432,0.0182782715414002,0.031331925601509,0.3992610641052424,0.0208265225705754,0.1359123612217201,0.0204950806203588,0.3468885643641054,0.3868618728037428,0.0855445351163567,1.0,0.579702698465463,0.3607897034441639,0.12473490526459,0.8464674425674018,0.0099489743934044,0.5361905440703802,0.0195937572960255,0.0264315859727644,0.8550183099612731,0.0063445084526332,0.0254462574058344,0.045374046967281,,0.0222143542724669,0.1745499537820006,0.4879909123092609,0.0893917227740467,CCCCS(=O)(=O)NC1CCCCC1,2,1.891504988,CCCCS(=O)(=O)NC1CCCCC1
9845,0.5815891993024735,0.7533921462525576,0.0300124705556325,0.3291475431982916,0.5008612687200776,0.024042987249096,0.0116498314729784,0.0300168061333208,0.3252489773624833,0.4283961462783952,9.134120781371808e-05,1.0,0.632714500533716,0.3565860773302901,0.2772112383436693,0.946829521189413,0.0048868076169572,0.5202254514454856,0.0272301144016809,0.1017552622828145,0.995201620587736,0.0183605899122299,0.0383248207922834,0.2702026721393413,0.0936448175713002,0.0122172715355769,0.0349598537492138,0.4852871588100473,0.1646866651615112,C#CCN1C(=O)CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc21,2,2.561722014,C#CCN1C(=O)CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc21
11228,0.5737412565476634,0.9412067289935656,0.0402106138284605,0.0315774530592275,0.5128591470990259,0.0562704109817062,0.1359127933296358,0.0338097541812775,0.3467867735398233,0.432753425238855,0.0351792721268034,1.0,0.677410730226226,0.3572527959730101,0.2396708523042953,0.8463987263208347,0.015812355888072,0.3763641625035071,0.0394928252006967,0.0507703348022055,0.8559840132432036,0.0317436222628042,0.0501480687867132,0.2161067620284132,0.0737315464015346,0.0263586548564031,0.1745499611673694,0.4879209500401815,0.0948347834804538,COc1ccccc1C(=O)NS(=O)(=O)c1ccc(C(=O)NC2CC2)cc1,3,1.77740722,COc1ccccc1C(=O)NS(=O)(=O)c1ccc(C(=O)NC2CC2)cc1
7487,0.5884684009249763,0.7101567132322382,0.0199568479186048,0.27024710614505,0.2919750110318114,0.0,0.1358644480163301,0.0110045183073104,0.3473048772403112,0.3266746975444101,0.0205244918101572,1.0,0.6464757528202014,0.3619664667881775,0.1614136626156138,0.8453272255274992,0.0,0.5676123316899501,0.0296330884861981,0.0249872344322208,0.7172748302190296,0.0,0.0238810338182802,,0.0048356959214902,0.0,0.1745121537995012,0.5302976782263745,0.4302471486834834,CC(C)=NNC(N)=S,0,3.432205337,CC(C)=NNC(N)=S
1721,0.99814294245172,0.9768862772913394,0.0015360557414042,0.2336885085432079,0.529097662664615,0.1742347763786821,0.0092875263701706,0.0422280800118723,0.3526340151783405,0.5778037070397798,0.0712975976890944,1.0,0.6468380414039071,0.3586914212295225,0.2802874566764555,0.9573337168363412,0.047898438603345,0.616446008939866,0.0013936531312296,0.0530777646239325,0.998097792540571,0.0063445084526332,0.092035214272196,,,0.0069812980203296,0.0609734609822278,0.4130490712488003,0.0471774933235077,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C[n+]1ccccc1,2,2.600723954,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C[n+]1ccccc1
518,0.57410515406436,0.7410035825675478,0.0195609572636037,0.308319105298477,0.5265397100229444,0.0237243870493498,0.0115798668054215,0.0366814853103959,0.3488795503666468,0.348252649918104,0.0474637397507181,1.0,0.5377144798750503,0.3569698980088805,0.2073568669471124,0.9486970525307072,0.0,0.5275208075105151,0.0177475260860975,0.1626621909101128,0.8558186258826888,0.0409440733336262,0.0259661543336369,0.3087532114260422,0.0646336099031237,0.0289535618980966,0.034814871742364,0.4879711928004321,0.0951684648414931,O=C1CCc2cc(C(=O)CCCN3CC=C(c4ccccc4)CC3)ccc2N1,1,2.874463263,O=C1CCc2cc(C(=O)CCCN3CC=C(c4ccccc4)CC3)ccc2N1
9820,0.5828946779691055,0.9390683704004198,0.0660028900017815,0.2593519229648164,0.4101422518057069,0.061038665095212,0.0058170152448512,0.0320394577610257,0.3468281859655789,0.7187991467894495,0.0275792187423198,1.0,0.7418396671375577,0.3619471355014121,0.2443159080085722,0.9729292376721732,0.0390757885227528,0.5521797486830234,0.0598839819687146,0.0,0.9955152150151844,0.0,0.0650615983152259,0.0182557251738753,,0.0,0.0350034520410505,0.4852327077474885,0.2501992351988716,O=C(O)CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-],2,2.498460473,O=C(O)CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
8049,0.5746764834255369,0.937469497989562,0.0104119242265286,0.2460382535546367,0.4657505636951213,0.0346731887198399,0.0075163497695167,0.0432630793417836,0.3491092318897579,0.3940051786333683,0.1231577830756742,1.0,0.4866237763016915,0.3607210724744134,0.1159878798378381,0.966914551249411,0.0,0.4130403982844393,0.0094466694204486,0.1123581395414466,0.8565491769996937,0.059353255565087,0.0201268688515853,0.1741926560470346,0.0541065839745919,0.0723987624906326,0.0348393259692691,0.487954189073267,0.0702278703251718,CCCC(CCC)C(=O)OC1CC2CCC(C1)[N+]2(C)C,2,2.602749387,CCCC(CCC)C(=O)OC1CC2CCC(C1)[N+]2(C)C
8278,0.4423145736247593,0.7474566913347516,0.0215245749124091,0.1188475457399979,0.4849453617285953,0.0363584774466237,0.1356457903845669,0.0171051647851753,0.3472452577637915,0.4041748572522766,0.0531787773437739,1.0,0.5702464014358329,0.3569534112534999,0.2521932818394105,0.8492493284110058,0.0117990747112911,0.529103603659496,0.0286165837538837,0.0952613857512374,0.8558261165328711,0.0283974843189627,0.0241620917210844,0.2705062271053398,0.163322320358089,0.0104719470304945,0.1745017003768403,0.4879126480131777,0.0,Cc1ccc2c(c1)CC(=O)c1cc(C(C)C(=O)O)ccc1S2,1,3.494697123,Cc1ccc2c(c1)CC(=O)c1cc(C(C)C(=O)O)ccc1S2
5842,0.5773823964264448,0.9412357254970948,0.0591737762030127,0.0315732539012416,0.5107890573523278,0.0679899123434873,0.1359127660626257,0.0501921092444852,0.3467618419330182,0.4492435799500848,0.0175316273635084,1.0,0.7663813086029745,0.35726467253907,0.2435628021194094,0.8463979893092438,0.0267196045658405,0.4086773532837119,0.0566979759702591,0.0,0.8566958023174052,0.0223336805018066,0.0765403139356043,0.0837029807218528,0.079828248546726,0.0084794420240837,0.1745499614453695,0.4878709222877863,0.2420616021813109,COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1,3,1.706285263,COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1
9971,0.5768645888623267,0.7560762218288668,0.0543043211464993,0.321495261571202,0.5336504458208242,0.0353011962482369,0.0109278600928879,0.0671509372615701,0.3491221235662073,0.4276278915389538,9.134120781371808e-05,1.0,0.6539471587044663,0.3572608130718657,0.2064333135413678,0.9501470465863698,0.0058633814946676,0.4901582808817707,0.0492699484563854,0.1438094620709228,0.8556729970277359,0.0323376708380702,0.0653549272508545,0.1894199867645211,0.1519672770364418,0.0124226813136256,0.0348096264732073,0.4880022386673743,0.3056313926176885,COCCNC(=O)c1nc2c(N)nc(-c3ccccc3)nc2nc1NCCOC,3,1.899432756,COCCNC(=O)c1nc2c(N)nc(-c3ccccc3)nc2nc1NCCOC
4252,0.5739255330108819,0.938520395526399,0.0142876937389892,0.0229919373405326,0.446577500856616,0.0,0.6410742990904303,0.0255279304433474,0.3524389537806063,0.3151902045093805,0.1149023211258076,1.0,0.5371460166243266,0.3637665632179868,0.1455773217295491,0.4905304866454271,0.0250043709354383,0.5979726987338783,0.0129631292541441,0.0,0.5702577835888589,0.0164835164835164,0.0433393030320273,,,0.0918233430743692,0.1399509471449481,0.5358304786686212,0.2116735383133234,CC[Si]1(CC)N[Si](CC)(CC)N[Si](CC)(CC)N1,2,2.199107811,CC[Si]1(CC)N[Si](CC)(CC)N[Si](CC)(CC)N1
1770,0.5755037113836605,0.737560481454959,0.0133098438211365,0.2892909237405815,0.4375734031104152,0.011719501361781,0.0109470525461079,0.0258725069857828,0.3527084080717629,0.3353300683073874,0.038263808228407,1.0,0.5372170670657707,0.3572462369776121,0.1641472939722799,0.9500429899322824,0.0,0.5071638831480949,0.0120759325443149,0.0861669425935053,0.8533599600395138,0.0103605389184842,0.0202195398477895,0.1366700087868161,0.0345428495674741,0.0155848804347312,0.0347525914405676,0.4882402934922182,0.1496059816377827,CCCOC(C1=NCCCN1)c1ccccc1,2,2.570219667,CCCOC(C1=NCCCN1)c1ccccc1
5815,0.4399879266272133,0.935418605277826,0.00730814149132,0.0260122059832039,0.3688458970763796,0.0219008117552745,0.6409743036419049,0.0280182793184813,0.3524253981638696,0.3915592155266681,0.0485782431483167,1.0,0.5891683894806555,0.3627449782136739,0.14573347475094,0.4905685516096879,0.0084974401027339,0.4702340519895979,0.0066306280418814,0.083530594095594,0.8535451666725256,0.0,0.0259461537251852,,,0.0,0.204001782934403,0.4882797866118591,0.0,CCO[Si](C)(CCCCl)OCC,2,1.884332628,CCO[Si](C)(CCCCl)OCC
5254,0.5770581024599213,0.7317022994646772,0.0260060571270215,0.3484348390778946,0.4226503200978981,0.0238309007783555,0.0109486428906669,0.031198015373089,0.3253592600122212,0.4819885894222913,9.134120781371808e-05,1.0,0.6569701415691205,0.3572286294537592,0.2322306664550094,0.950000647424168,0.006048062309157,0.5215900250407328,0.0235951222140406,0.0860024547050709,0.856851583506288,0.0051802694592421,0.0313531087798206,0.0841486037948961,0.0190096627068851,0.0069812980203296,0.0348466920532844,0.4876758100005237,0.2236787918546856,CN(C)C(=O)O/N=C(/C#N)c1ccccc1,0,3.848,CN(C)C(=O)ON=C(C#N)c1ccccc1
11498,0.5732457364668069,0.7264467630376016,0.0250677962746689,0.1187192296458495,0.3145077729889899,0.0244962839219488,0.1356640434085577,0.0295059126273256,0.3473070687160982,0.4131721314690239,0.0184810815636996,1.0,0.6775642232992325,0.3619409024701163,0.1472090146043337,0.8490517001876797,0.0119220905913562,0.5841158047823942,0.031831324868447,0.0,0.8556552112563001,0.0,0.023040493954636,0.0277427029091172,0.0145070877644708,0.0,0.1745026029825341,0.4879529725916594,0.1197397559387606,CSCCC(N)C(=O)O,3,1.173769056,CSCCC(N)C(=O)O
9539,0.5762260162726747,0.7456261383473052,0.0238840832162156,0.3119221021932187,0.5199712929515465,0.0243535917590549,0.0109161103399806,0.0631483254028627,0.3524353237883298,0.3530577301109418,0.0095658209163945,1.0,0.574818726322925,0.3574381529712507,0.1794987913903701,0.9509889488751544,0.0,0.3778305145182025,0.0216698694348161,0.1969430343587435,0.8535903967061271,0.0242137948171418,0.0406736160158655,0.1970825702484404,0.0224909746425996,0.023910046043917,0.0347607619633716,0.4881987055483184,0.1998460833058029,COc1ccccc1N1CCN(/C(=N/CCCO)Nc2ccccc2)CC1,1,2.867445095,COc1ccccc1N1CCN(C(=NCCCO)Nc2ccccc2)CC1
682,0.6024045664166577,0.9356568386617646,0.0286228943565787,0.2717634767768394,0.3678058742790121,0.0,0.0068232103164321,0.0112610087707952,0.3252275116884759,0.3457101032596842,0.0573039725219291,1.0,0.5686047385017109,0.3609715804233712,0.173905171045321,0.9689351126817888,0.0109957148125361,0.5053588286732686,0.02596936118245,0.0,0.7401064697253855,0.0,0.0241260056014979,,,0.0,0.0191539524958411,0.5251143547620939,0.3784393807981511,CC(C)(C#N)N=NC(C)(C)C#N,2,2.479805991,CC(C)(C#N)N=NC(C)(C)C#N
84,0.5761068455126794,0.7270487291037263,0.0215245749124091,0.1191414984610953,0.4329178158809696,0.0355504021401366,0.1356751675560457,0.0600627542080687,0.3491051007721419,0.4922626532608845,0.0103079165089854,1.0,0.7271911566981965,0.3634516192325192,0.178605730846986,0.8490261407555842,0.006048062309157,0.4966907098598164,0.0377040642229844,0.1411784236275175,0.8568661401733363,0.0063445084526332,0.0525779310135653,0.017851288657504,0.0048356959214902,0.0099345612458998,0.1745115306588711,0.487669402365669,0.2301029142358269,CSC(C)=NOC(=O)N(C)SN1CCOCC1,1,3.425016895,CSC(C)=NOC(=O)N(C)SN1CCOCC1
12908,0.4424804185452362,0.74272189018003,0.0350402818741463,0.27657256392029,0.4132860086489255,0.0600828644959736,0.0080678625450086,0.0287975563860307,0.3471922734953225,0.403815938827806,0.038731355634728,1.0,0.585007456738263,0.3600009081318192,0.201230256369553,0.9630840607929104,0.0348941998372978,0.5205110448961172,0.0317918140837987,0.0842686046560849,0.8561744035722237,0.0154075728370171,0.0288837567695778,0.1100105771195696,0.1035216651109652,0.0090689721554932,0.034855323191451,0.4878945349502366,0.0,CCC(=O)C1C(=O)CC(C(=O)O)CC1=O,2,1.627777422,CCC(=O)C1C(=O)CC(C(=O)O)CC1=O
12562,0.5735978859820674,0.936590892720302,0.0127714325303351,0.260078517602884,0.4034113605898817,0.0126340903972739,0.0660272857934055,0.0184566802541632,0.3546957733028055,0.3143564838410785,0.0273051373346444,1.0,0.6019097997722426,0.3572025073832853,0.1980376702232602,0.9497013082703928,0.0055595223406923,0.6125162647397369,0.0115874355704818,0.0219728006738215,0.712174555334588,0.0232456601280264,0.0183894412818991,0.090748093934562,0.0048356959214902,0.0196494396702353,0.204001783791883,0.4883122049562994,0.0891467924560035,OC1(c2ccc(Cl)cc2)CCNCC1,1,2.6582514930000003,OC1(c2ccc(Cl)cc2)CCNCC1
5057,0.5761972139822651,0.7613240149370687,0.0686909875492388,0.1140736680197164,0.5390569791296618,0.0837710731114353,0.1358801422531552,0.0762229752443485,0.3468393159168071,0.4456296954643519,0.0271527930081267,1.0,0.7819993995541592,0.3587555448931199,0.2527777069439822,0.8451083060961481,0.0349079287425977,0.4150409537771342,0.0815538514035307,0.1033744516914316,0.8568032770885777,0.0993520480548406,0.0885626496045127,0.1056076410538475,0.204675667006758,0.0955818070392029,0.1745175834167057,0.4876918728363072,0.209241919145288,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1,3,1.357433595,CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CSC12)c1csc(N)n1
8724,0.5747669490589848,0.9349716971520262,0.0104119242265286,0.2631825077359427,0.3504906911389081,0.0346731887198399,0.0082338464290055,0.0452966386740398,0.3417069220683345,0.4150704573662668,9.134120781371808e-05,1.0,0.5539551042093449,0.3596653518375501,0.1180847024896156,0.9617404584913676,0.0,0.4211244206458358,0.0094466694204486,0.0265811120099755,0.8565194053028738,0.0,0.0191790713654342,0.0213118718430335,,0.0,0.0348392702459165,0.4879543062857301,0.1194213827263013,C=CC(=O)OCC[N+](C)(C)C,2,2.127014227,C=CC(=O)OCC[N+](C)(C)C
236,0.5750391726563626,0.7284269944383074,0.0165561471921455,0.2829725696670495,0.4120013259460025,0.0243535917590549,0.0110190814065644,0.0184991019001154,0.3523439629112354,0.4426082340104697,0.038731355634728,1.0,0.5540019670585651,0.3571931554481378,0.1662687204837685,0.9497540312893908,0.0,0.4600463702888199,0.0150212819453673,0.0308318529378149,0.853973848700015,0.0094099417609976,0.0185427800413701,0.1185004327121559,0.0290743092878209,0.0060459814369954,0.0347782919632798,0.4882159922890071,0.0770518016055284,CCC(C)c1ccc(O/C(O)=N/C)cc1,0,3.673090057,CCC(C)c1ccc(OC(O)=NC)cc1
7717,0.5761100001535635,0.7614000896396187,0.0748470872345058,0.1172478948903008,0.5660694006790269,0.11736667888458,0.1356452702571422,0.0785406929233637,0.3468281813242289,0.4654954066515749,0.0466508487978282,1.0,0.7295229288035148,0.3587564580271594,0.2321465919740219,0.8493885478629671,0.0471993809629329,0.3749379121179186,0.0769957436109264,0.110127652337362,0.8576681512192259,0.0941434833336003,0.0949519466069695,0.1474745081800035,0.2299329013825871,0.0813188178519289,0.1745017053181132,0.4876874698948522,0.1426101090579454,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OC(C)OC(C)=O)=C(COC(N)=O)CS[C@H]12)c1ccco1,3,1.707979582,CON=C(C(=O)NC1C(=O)N2C(C(=O)OC(C)OC(C)=O)=C(COC(N)=O)CSC12)c1ccco1
11971,0.5752739435613636,0.7729896611243096,0.0221065341752607,0.2862496417109167,0.4646024486342971,0.0474125956648115,0.0661680009202431,0.0386854296293023,0.3488695077910196,0.436218968839676,9.134120781371808e-05,1.0,0.7833748316959682,0.3570788778776222,0.3137633186541895,0.9486508217903472,0.0117884279237596,0.4100033012329217,0.0200571110432642,0.0308318529378149,0.856623792331761,0.0167837217366845,0.0541641574501796,,0.206053380450918,0.0034008645583099,0.2040281885487624,0.4876950688549957,0.0639057366201006,COC(=O)c1c(Cl)c(Cl)c(C(=O)N(C)OC)c(Cl)c1Cl,2,2.489330964,COC(=O)c1c(Cl)c(Cl)c(C(=O)N(C)OC)c(Cl)c1Cl
3496,0.4429337123882713,0.7505302319307695,0.0312357726795859,0.3296510689597658,0.4966876272922212,0.0707450846593678,0.0113499617273006,0.0382018140883105,0.3415588698487331,0.4425058120344211,9.134120781371808e-05,1.0,0.564578426954179,0.3569079073904279,0.2242810653906772,0.9483195283268328,0.0177751392872759,0.4183548484146199,0.0283400082613458,0.0,0.8571600272000889,0.0103605389184842,0.0372943812216889,0.1984163447495615,0.0962106536458378,0.0052359735152472,0.0348764680483568,0.4878635238495953,0.0,C=CCOC(=O)c1ccc(C(=O)OCC=C)c(C(=O)OCC=C)c1,2,2.138744664,C=CCOC(=O)c1ccc(C(=O)OCC=C)c(C(=O)OCC=C)c1
4955,0.5741332774638452,0.9363793984943204,0.0379817494408044,0.1159547050072172,0.5131451017264645,0.0599401723330797,0.1356454827651704,0.0572802464462035,0.3471997420696889,0.4287612260487936,0.0635058479857055,1.0,0.721573407114583,0.3572164106671452,0.2331541524459612,0.849347674244117,0.028494342345041,0.3913532845954991,0.043548068461414,0.0427398707829091,0.8560465781276734,0.1464903903387319,0.0566859254554787,0.1135735933075966,0.1267412922527455,0.1410075789281698,0.2040017909621897,0.4878991648668541,0.1025717652650599,Cc1ccc(OCC(=O)N[C@@H]2C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@H]23)cc1Cl,2,2.248646677,Cc1ccc(OCC(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)cc1Cl
726,0.4416099282186423,0.7107932408032801,0.0119598566875828,0.3675624300288414,0.3199667788572504,0.0227906934468565,0.0095662484938759,0.0064171610508044,0.3417807587840624,0.3579567104278054,9.134120781371808e-05,1.0,0.5570410521950523,0.3585721875704135,0.2472367648226049,0.95647164113396,0.0,0.3703961014972485,0.0108510982202187,0.0,0.8552339869586,0.0063445084526332,0.0123058792194338,0.0456037057445697,,0.0049365231716593,0.0348159531550632,0.4879680780004053,0.0,O=CC=Cc1ccco1,2,2.152299013,O=CC=Cc1ccco1
11927,0.9965238356101812,0.9361537697173128,0.0012826857222035,0.2754017308328188,0.5268859642015793,0.032587057488373,0.012572047667973,0.0248638098914518,0.3534033197045994,0.4643315576427637,0.0281539652638927,1.0,0.5400326594058285,0.3559068833774773,0.2304843400269862,0.9434946492915404,0.0116527067245972,0.5438928499741538,0.001163772202367,0.0858951583658691,0.996617895982145,0.0403521735495074,0.0242894073393001,0.3109489881192502,0.0464096843877905,0.027262497635138,0.0608763504092603,0.4131884265392036,0.0499572458137481,FC(F)(F)c1cccc(C2=CCN(CCc3ccc4ccccc4c3)CC2)c1,2,2.678337385,FC(F)(F)c1cccc(C2=CCN(CCc3ccc4ccccc4c3)CC2)c1
12741,0.9965235824951016,0.9410758220535856,0.0351709257902967,0.0319050022242803,0.4674251529186281,0.0534135800589484,0.13592106694199,0.0186484591162841,0.3456488462590166,0.5018295788356165,0.0164287167012539,1.0,1.0,0.3573539366715585,0.3954914900078333,0.8463196372015099,0.0476422679199864,0.5466356858775323,0.0349203498500385,0.0,0.996617758296004,0.0493590690785718,0.0721280746713725,,0.1578272880352551,0.012526341759891,0.2040194155846663,0.4131883426798818,0.1815529366594133,NS(=O)(=O)c1c(Cl)c(Cl)c(Cl)c2[nH]c(C(F)(F)F)nc12,1,3.647419502,NS(=O)(=O)c1c(Cl)c(Cl)c(Cl)c2[nH]c(C(F)(F)F)nc12
3607,0.4422711421047007,0.7086815218893303,0.0104119242265286,0.2797807457808438,0.3388082184791351,0.0235816948864559,0.0071607388148372,0.0122672651412479,0.3473656016157354,0.3915705937462959,0.0666872473541497,1.0,0.499055807033069,0.3608016807484591,0.1308306214778951,0.9673908036888108,0.0,0.4115753702270237,0.0094466694204486,0.0302896683678868,0.856545974235381,0.0063445084526332,0.0121750705329429,0.0521474068576111,0.0072535438822354,0.0222143542724669,0.034839288267921,0.4879543895364348,0.0,CC(=O)OC1CCCCC1,3,1.324878424,CC(=O)OC1CCCCC1
848,0.4434519769298393,0.7739357010921427,0.0343395554147944,0.3073875638320893,0.4715025950353729,0.0708877768222617,0.0128190222695697,0.0241997010826053,0.3488520224838241,0.4558436930919905,9.134120781371808e-05,1.0,0.5394890431004999,0.3556090877613617,0.3806456861655685,0.9419912359343592,0.0237001857163678,0.4834116757943305,0.031156049639913,0.0471268450854866,0.8578587053868257,0.0543931555339119,0.0371402783350361,0.1946210040849758,0.2742345678902592,0.01462256072361,0.03489563678111,0.4877935960875345,0.0,O=c1oc(=O)c2ccc3c(=O)oc(=O)c4ccc1c2c43,3,1.559194667,O=C1OC(=O)c2ccc3c4c(ccc1c24)C(=O)OC3=O
1051,0.4422903982368071,0.9367953861558598,0.0307844573328846,0.2558507674536092,0.3374295347707809,0.0497644647164967,0.0074971796795711,0.0349407895683236,0.3473206993971075,0.4106365935187099,0.0197823962175663,1.0,0.5593394369276623,0.3604469343597416,0.1303713858964276,0.965476640433281,0.0244156796606646,0.5820911699123734,0.0279305328568093,0.0,0.855658654877946,0.0,0.0225723429610577,0.0193631205988878,,0.0,0.0348418896577009,0.487932221764545,0.0,CCC(CO)(CO)C(=O)O,2,1.731234516,CCC(CO)(CO)C(=O)O
4570,0.4432499797198364,0.9410258255797388,0.0312357726795858,0.030619906101794,0.4539713308357067,0.0656976270823579,0.1359894604425864,0.0282534602249698,0.3457108804968291,0.5703614503459377,0.0277482026646801,0.833209526522545,0.682669028353871,0.3574605652159469,0.1967663218421213,0.8447493146028894,0.0175290122008801,0.4689155839680266,0.0348736552863633,0.0273674705566632,0.8554999371508681,0.0088432731222457,0.0513161310451029,0.0705551956097089,0.0048356959214902,0.0060459814369954,0.174550397422606,0.4879009214806967,0.0,CCOP(=O)(OCC)Oc1ccc(S(C)(=O)=O)cc1,0,4.788951193,CCOP(=O)(OCC)Oc1ccc(S(C)(=O)=O)cc1
10588,0.5744765886117451,0.7470841454768152,0.0232150280092638,0.2810522901060614,0.438107845477351,0.0354438884111308,0.00874985617812,0.0360408768760588,0.3489164336650782,0.4467483821155497,0.066961328761825,1.0,0.6089273363132055,0.3591775370772477,0.1657624414636081,0.9593953165701558,0.0059250464290919,0.4146379756280701,0.0210628401070382,0.053554882552668,0.8565882427772837,0.0276419261339603,0.0324376832141314,0.110531509536629,0.0668855020008918,0.0155272108643493,0.0348439531382857,0.4879128872397935,0.1575299621082279,CCOC(=O)C1=CNC2CCCC(C)N2C1=O,2,1.979,CCOC(=O)C1=CNC2CCCC(C)N2C1=O
8862,0.4414327038354082,0.9361406375324476,0.0104119242265286,0.2659766339539219,0.4107693141369719,0.0235816948864559,0.0660273078055528,0.0125875693584164,0.3490440049115116,0.3718620137116094,0.0307410671113289,1.0,0.5661285829396122,0.3574603533593427,0.1976479019498898,0.9509041312707546,0.0,0.3887821751452598,0.0094466694204486,0.0456620685941327,0.855662319227556,0.0125062767852494,0.0183005013573622,0.0925898439424116,0.011514283189158,0.0060459814369954,0.204001784214778,0.4880090574878464,0.0,CC(C)(C)C(=O)COc1ccc(Cl)cc1,2,1.688004314,CC(C)(C)C(=O)COc1ccc(Cl)cc1
8502,0.5747422546224918,0.7448091317171815,0.0249688236109186,0.3343511056874742,0.4496317899250676,0.0227906934468565,0.0113990850801686,0.0109470005455328,0.3488348313807287,0.5027474324623068,9.134120781371808e-05,1.0,0.6032112689264494,0.3569911009432672,0.2920609439902635,0.9487461483210698,0.0057133850297982,0.4265295237762246,0.0226540471615092,0.048677497658882,0.8580528892171332,0.0409693044789931,0.0253259825815082,0.19251744583953,0.0847804887339965,0.0208972462839914,0.0348861790036914,0.4877628012388028,0.0704800463554356,O=C(c1ccccc1)c1ccc2[nH]c(=O)oc2c1,2,1.834747596,O=C(c1ccccc1)c1ccc2[nH]c(=O)oc2c1
4016,0.5746924987796074,0.9379374532573204,0.0264930026326728,0.25653862875352,0.4903906901910078,0.0473060819358058,0.0114995482932196,0.0481076654243231,0.3252425966539004,0.4162579821182768,0.0409576424125007,1.0,0.6021812670443507,0.3565863498152405,0.1859273751885068,0.9468300109837804,0.0118497788694004,0.4343061650286359,0.0240369246241985,0.0,0.8566622962349045,0.1675632817315548,0.0388980815524297,0.0977717658599432,0.0642515956454833,0.1707438410848344,0.0348497598841428,0.4879011351705524,0.1190517913514698,C#CCN1CC(=O)N(COC(=O)C2C(C=C(C)C)C2(C)C)C1=O,2,2.212901618,C#CCN1CC(=O)N(COC(=O)C2C(C=C(C)C)C2(C)C)C1=O
2129,0.595961824993567,0.936983113075094,0.0246679467131178,0.2535867873589635,0.5231477944882421,0.0343675026457437,0.0115412152613614,0.0283453467400782,0.3524387967486311,0.3977077342611592,0.0766191517803155,1.0,0.581879454895872,0.3567641454518324,0.1846760655607588,0.9476568671319616,0.0057442031551818,0.3764120277617956,0.0223810635584849,0.0472526904630545,0.8558025488216221,0.0573178111173555,0.0413502337598568,0.1412289720484391,0.0274166778706938,0.0257801954146826,0.0348146546448735,0.4879881997911317,0.1437391867385655,CCCCC1(CC)COC(Cn2cncn2)(c2cc3ccccc3o2)OC1,2,2.567573303,CCCCC1(CC)COC(Cn2cncn2)(c2cc3ccccc3o2)OC1
6518,0.5732456520381899,0.7070734599388168,0.0250677962746689,0.2870260356494889,0.3139284669216426,0.0244962839219488,0.0084651693509849,0.017366575494553,0.3417954789060781,0.3937522551895349,0.0279555612722805,1.0,0.6015734704560353,0.3594823323670175,0.1380912274783713,0.9610228891856548,0.0059250464290919,0.5803662902485556,0.0227438443993462,0.0545211208581261,0.855653687509808,0.0,0.016919269226532,0.0487920064683835,0.0048356959214902,0.0,0.0348385407936804,0.4879529789241872,0.1194191380342624,C=CC(N)CCC(=O)O,2,1.634003419,C=CC(N)CCC(=O)O
11385,0.1408137261548849,0.7121075807920623,0.0,0.3529472934725637,0.3204701572930655,0.0,0.0113329301511142,6.257541731269304e-05,0.3418391972887821,0.2914611938688085,0.0103079165089854,1.0,0.3889037053589472,0.3569132087521746,0.194526716823808,0.9484164509326573,0.0,0.5896522079909934,0.0,0.0,0.5767127541246289,0.0125062767852494,0.0,0.0851659693582735,0.0048356959214902,0.0060459814369954,0.0028029399753828,0.785280021265357,0.0,C=Cc1ccc(C)cc1,2,1.577342992,C=Cc1ccc(C)cc1
4899,0.5736643975969293,0.9391646500171494,0.02182149290366,0.2582624270154985,0.4939928229135223,0.0118621935246749,0.012297886686163,0.0187576578885037,0.3473283035255751,0.3641389973424436,0.0563790003980231,1.0,0.5189248506105276,0.3567017356070492,0.1897134608791983,0.9473821344923372,0.0053748415262029,0.5553289073562638,0.0197984949982938,0.0264315859727644,0.8556452984002358,0.068024384851123,0.0179317407545225,0.2657155847994986,0.0804270259517811,0.0360102967601986,0.0348051854459543,0.4880206069958576,0.0998487713526559,CC(C)NCCCC1(C(N)=O)c2ccccc2-c2ccccc21,1,3.575335721,CC(C)NCCCC1(C(N)=O)c2ccccc2-c2ccccc21
3324,0.4422699608757443,0.70947021988104,0.0104119242265286,0.2805565871740544,0.3395847659758088,0.0235816948864559,0.0068414826071867,0.0122672651412479,0.3491408349639406,0.3918628715289325,0.0666872473541497,1.0,0.499055807033069,0.3611604347651893,0.1308306214778949,0.9691403104089604,0.0,0.4121214657930732,0.0094466694204486,0.0280895348853616,0.8565463067465507,0.0125062767852494,0.0124446189109907,0.0623803550222675,0.0072535438822354,0.0143049456707405,0.0348392713918547,0.4879544092517446,0.0,CCCCC1CCC(=O)O1,2,1.5094408119999998,CCCCC1CCC(=O)O1
4735,0.5751906415336367,0.7362233936552556,0.039276311882658,0.2899622528126537,0.4527561422652453,0.0828564840759424,0.0066260641525173,0.0357390080801312,0.3488690921780372,0.567307043174941,0.0589715070170204,1.0,0.6494537751116709,0.3612510239186409,0.1908585823804875,0.9694020183603445,0.0300049265731867,0.4493989906134485,0.0356351358632208,0.0864687381386102,0.8580156361533415,0.0238761774434119,0.050259878986582,0.0398385064580387,0.0587513941685041,0.0149018418688497,0.0349041242026849,0.4876161299553285,0.0716342364898199,CC(OC(=O)ON1C(=O)CCC1=O)OC(=O)C(C)C,2,2.375848026,CC(OC(=O)ON1C(=O)CCC1=O)OC(=O)C(C)C
8071,0.5742494483460472,0.7582311795195442,0.0233892198974643,0.2860418996396174,0.5886017086660912,0.0471633897729119,0.0129328894796958,0.0750912034795896,0.3488820798380654,0.4072312178087381,0.0379892600421372,1.0,0.5388931963262856,0.3558514680577856,0.2020352195229172,0.9432219480758264,0.0,0.4117900411831642,0.0212208832456313,0.1717903167317382,0.8568408826593026,0.0530061375931575,0.0397780098497035,0.412115998918409,0.1133166046854353,0.0334466764910774,0.0348579956238961,0.4878635274132075,0.0694805478895552,CC(C(=O)OCCN1CCN(CCOC(=O)C(C)c2cccc3ccccc23)CC1)c1cccc2ccccc12,3,1.987044318,CC(C(=O)OCCN1CCN(CCOC(=O)C(C)c2cccc3ccccc23)CC1)c1cccc2ccccc12
12926,0.5748950813719065,0.9377884781189316,0.0190225459728023,0.2522815910105361,0.5582621144054094,0.0235816948864559,0.0111403533591826,0.0696902759368944,0.3490870892774227,0.4640274253499503,0.1330998101905761,1.0,0.5162589303131242,0.3571305539493153,0.1342642273196286,0.9494768861850594,0.0,0.4618603363540146,0.0172590291122645,0.1366654931680747,0.8566182343430206,0.1057090941259694,0.0407608938615119,0.1641298032293414,0.0531290427330158,0.0769131111315583,0.0348395362378639,0.4879534821046872,0.1556714522906353,CCCN(CCC)CCCCCCCCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C,0,4.4126259480000005,CCCN(CCC)CCCCCCCCNC(=O)Oc1ccc2c(c1)C1(C)CCN(C)C1N2C
12051,0.4394281426255639,0.7394824605959414,0.008008867950672,0.3004404054559933,0.4102174098120268,0.0126340903972739,0.0109707063188043,0.0052246875684245,0.3526668195054077,0.3298833241620206,0.0766292744690516,1.0,0.4353841900332044,0.3572311355156221,0.1384816469775592,0.9499242679567564,0.0,0.6148524178488457,0.0072663924857671,0.0,0.7122061195912426,0.0125062767852494,0.005877167824522,0.0949653661490683,0.0145070877644708,0.0060459814369954,0.0347353999411798,0.4883121918042101,0.0,CCCCCCCCc1ccccc1O,2,1.867402242,CCCCCCCCc1ccccc1O
4366,0.4404414130596723,0.936589375394073,0.0109622122369801,0.2648143364536942,0.5034047620117302,0.0345461270604214,0.3191788353548208,0.0198042960824832,0.3524212595796743,0.6844955419369487,0.1464681111720209,1.0,0.4991511617985084,0.3271645496283435,0.1379222109281588,0.5152998371372693,0.0072669299105885,0.3659711669724494,0.0099459420628221,0.0534067404008014,0.8548154597294256,0.0132215227408378,0.0272681421326007,0.0632396870603325,0.0670152553326474,0.0045344860777466,0.0347994427583539,0.4882797200716283,0.0,Cc1cc(C(C)(C)C)c(OB(OC(C)C)OC(C)C)c(C(C)(C)C)c1,3,1.825995017,Cc1cc(C(C)(C)C)c(OB(OC(C)C)OC(C)C)c(C(C)(C)C)c1
3861,0.5959769459525781,0.7633728655972689,0.0194184366278033,0.2955399509115805,0.4853860802066023,0.011719501361781,0.0660693291056208,0.0212451319829292,0.3252485813093322,0.4522159548017603,0.0381721365734523,1.0,0.7132412243732847,0.3565895527231005,0.2735647443674667,0.9468220201165892,0.0,0.3960398489558693,0.0176182180636123,0.0832601366526176,0.8557242684554719,0.0603292545972537,0.0462994690403948,0.1710923846241144,0.0803187759551967,0.0280050277809775,0.2040105799711383,0.4880079578863482,0.1869228927427877,C#CCOc1cc(-n2nc3n(c2=O)CCCC3)c(Cl)cc1Cl,3,1.654104635,C#CCOc1cc(-n2nc3n(c2=O)CCCC3)c(Cl)cc1Cl
9371,0.574199710208154,0.7518585556492495,0.0195609572636037,0.1184376981473371,0.4557353469607397,0.0237243870493498,0.1356454062155505,0.0298986399256642,0.3488765783090547,0.3789477838227172,0.0103079165089854,1.0,0.7280803725929581,0.3572029087552863,0.256207964173744,0.8493299879007975,0.0,0.5160160179883128,0.0268350065551983,0.0574129649477904,0.8558238446603441,0.0400691696122403,0.0379444308657438,0.1203184219148781,0.0717387012358108,0.0470812457403568,0.2040017880709294,0.4879708777088931,0.1356756803772633,Cc1cccc(Cl)c1NC(=O)C=C1SCC(=O)N1C,2,2.342099399,Cc1cccc(Cl)c1NC(=O)C=C1SCC(=O)N1C
1827,0.4428045237308964,0.9376478779163384,0.0220748629228607,0.0310053071776234,0.3992312400429033,0.0457856935472754,0.1357380236037587,0.0111796603099718,0.3504882327643203,0.5734441921929236,0.0295314241124171,0.8183863909084491,0.6313859084360176,0.3574632362566373,0.1919569748333934,0.8697150286170522,0.007764696462892,0.4693672369790619,0.0235520195398789,0.0,0.8547331681529324,0.0063445084526332,0.031766414851599,0.0419789828828799,0.0036267719411177,0.0069812980203296,0.1650834072548246,0.4881069214009851,0.0,CC(C)OP(=O)(O)Oc1ccccc1,3,1.334758022,CC(C)OP(=O)(O)Oc1ccccc1
5955,0.5742108946736566,0.941548951780291,0.0468576179259288,0.0315059467565056,0.4380589338110415,0.0416530451411508,0.1359584958388751,0.0238227056650439,0.3454504181948942,0.4337992475921633,0.0145387629168595,1.0,0.8992323704725673,0.3574434952100492,0.2865007699023731,0.8462989658168735,0.0247571351554202,0.5458974818165581,0.0485336111061223,0.0,0.8553301914403675,0.0309080689853293,0.062244283212355,0.0825005609803619,0.0479013483916122,0.0163154264870529,0.2040017899889932,0.4878883162201248,0.2104678530995186,NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O,2,2.034511783,NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O
9320,0.3460837941169854,0.967636053873554,0.0,0.2257150129981165,0.4197605955270631,0.0,0.2091794331578416,0.0196856618583386,0.3525849437186447,0.3678811610263542,0.0303445898024061,1.0,0.6881630635016277,0.3589500984728417,0.4315707099769819,0.9575568964427876,0.0139772912511046,0.6646590808494969,0.0,0.0233178474462912,0.6057916977814765,0.1830548628881668,0.0406762860754751,0.0379734386122595,0.0239506741958061,0.129903290430878,0.5908965428630681,0.7882999627298162,0.0,ClC1=C(Cl)C2(Cl)C(CBr)CC1(Cl)C2(Cl)Cl,3,1.59517714,ClC1=C(Cl)C2(Cl)C(CBr)CC1(Cl)C2(Cl)Cl
7712,0.4399124626866544,0.7072391812341725,0.00365407074566,0.116542041733364,0.3394070854642911,0.011719501361781,0.1356452003876198,0.0175436268074647,0.352668349941012,0.264240136241378,0.0647159577632119,1.0,0.5127540137280017,0.3613890439978492,0.1275391819863604,0.8493691169344052,0.0,0.5054723849788738,0.0124027944900414,0.0518707072745387,0.8533575911994747,0.0125062767852494,0.0132419773405486,0.0508803414741729,0.0072535438822354,0.0181379443109865,0.1745016935087645,0.4882404476199038,0.0,CCC[C@H]1CCO[C@@H](C)S1,2,1.903854757,CCCC1CCOC(C)S1
2552,0.4426960015100671,0.7087146322623002,0.0281319899443773,0.3221304478843415,0.4183754427323555,0.0706023924964739,0.0085824873753121,0.0532207067601438,0.3488618910084916,0.4337903758655697,9.134120781371808e-05,1.0,0.5756459485876599,0.3593533048025318,0.1610993928089532,0.9601411803184812,0.0118500928581839,0.4161522313433838,0.0255239668827786,0.1153694983508533,0.8568907196962345,0.0,0.0370485821340509,0.0580784370537536,0.0048356959214902,0.0,0.0348651644326698,0.4878635209007828,0.0,COCCOC(=O)/C=C\C(=O)OCCOC,2,1.842,COCCOC(=O)C=CC(=O)OCCOC
3466,0.5739490392571647,0.7060793893070243,0.0273600031671252,0.3891482652234846,0.1611874666934929,0.0118621935246749,0.000434537083457,0.0061593388539178,0.3456152977630563,0.3956566544374952,9.134120781371808e-05,1.0,0.6819447711684015,0.3666930460727133,0.1194876081435035,0.9957829485857936,0.0059863973747327,0.5870454000064576,0.0248235484276503,0.0,0.8556418479494364,0.0,0.0161680122520539,,,0.0,0.0348052454932585,0.4880203538794492,0.5072213483216877,NC(N)=O,3,0.7785129759999999,NC(N)=O
12490,0.5818610213394992,0.9412266533539764,0.053849046893248,0.0316888463520132,0.5109874274712704,0.0451881100194175,0.1360019843379207,0.0444055230878474,0.3464680405808302,0.503217828882862,0.0466971620818418,1.0,0.740055887156748,0.3574001868238463,0.1960272475328731,0.8460307547900153,0.0464842695872451,0.4926225497252744,0.0587669043300227,0.1103412035345119,0.9953585406678866,0.0109013470455134,0.0755426612830315,0.114405388191972,0.0512502846513989,0.0045344860777466,0.1745595063929309,0.4852275402298796,0.1972031275065863,CCCN(CCC)c1c([N+](=O)[O-])cc(S(=O)(=O)N=S(C)C)cc1[N+](=O)[O-],2,2.0649775480000003,CCCN(CCC)c1c([N+](=O)[O-])cc(S(=O)(=O)N=S(C)C)cc1[N+](=O)[O-]
9382,0.5911847120181626,0.7283028704336874,0.0180367782418496,0.3599549962164015,0.3394917832241123,0.0,0.0092839302481636,0.0122251909210385,0.3418154452942153,0.3326825067544547,9.134120781371808e-05,1.0,0.6778352537054728,0.3586569078176601,0.2179518565899255,0.9572236783441522,0.0,0.5402678227613078,0.0163646486234083,0.0579415382563476,0.8586006000606504,0.0051802694592421,0.0253159586647775,0.0329918196889288,,0.0054076901935295,0.0349000425930484,0.485876977155259,0.3698630745713578,CN(N=O)c1cccnc1,0,4.137170479,CN(N=O)c1cccnc1
5453,0.5742223760617053,0.7408609321239429,0.002565371444407,0.2803567335792282,0.4998275203214181,0.0,0.0113690085437251,0.0375874127441265,0.3524658694710774,0.3072428826046086,0.0578631915832049,1.0,0.4578751225825699,0.3570805523407573,0.1650048284255362,0.9492349294432546,0.0,0.4747861990708844,0.0023275444047341,0.0799442388274233,0.7130852296961019,0.0414101457359807,0.0145912776482605,0.2430619398648371,0.0387730376799495,0.0381900193934005,0.0175146261567159,0.5355377130059213,0.1144390449349553,CCN(CC)CCCN(c1ccccc1)C1Cc2ccccc2C1,2,2.788365029,CCN(CC)CCCN(c1ccccc1)C1Cc2ccccc2C1
12783,0.5760509947139603,0.7582236859426638,0.0233140006730141,0.1179912566775223,0.4829689067992355,0.0364649911756295,0.1356451423903714,0.0351544857332034,0.3491252858153858,0.3689628842698017,0.0773713700616424,1.0,0.5765480317170025,0.3583051239073974,0.1588508765677873,0.8493940415774334,0.0,0.4623178094010238,0.030240117813976,0.0561790697707233,0.8556665878403593,0.0205878422962592,0.0316566727076323,0.2128286112662315,0.1035216651109652,0.0463303505301184,0.1745016979078235,0.4877251751183251,0.0568347050514335,CCCC(=NOCC)C1=C(O)CC(C2CCCSC2)CC1=O,2,1.91702008,CCCC(=NOCC)C1=C(O)CC(C2CCCSC2)CC1=O
10607,0.4422702117467294,0.7396723513752812,0.0104119242265286,0.2562699450529953,0.3812346562528278,0.0235816948864559,0.0086803134140694,0.0122672651412479,0.3491643551155165,0.3912900733947478,0.0564706720529779,1.0,0.5049266387897957,0.360445843236462,0.1645064626618718,0.9656627338868032,0.0,0.4122909291024985,0.0094466694204486,0.0280895348853616,0.8565466689464923,0.0693483364451782,0.0126768262274075,0.155144273746961,0.0823457121221682,0.0802811104297477,0.0348392810030425,0.4879543798761299,0.0,O=C1CC2CC(O1)C1CCCC21,2,2.332,O=C1CC2CC(O1)C1CCCC21
9664,0.9965232029429714,0.9361524147486322,0.0113541439854312,0.2758439001693306,0.4386921848738424,0.032587057488373,0.066176848327544,0.0101390340728975,0.3529959437989751,0.501290900026191,0.009205005846731,1.0,0.7859416198997943,0.3573538368168458,0.4651671980139515,0.9501883957411602,0.0119117249191058,0.5756825845322057,0.0103015391246565,0.0,0.9966166514598128,0.0534290731485759,0.0539079585017937,,0.1578272880352551,0.012526341759891,0.204028198859026,0.4131886191625373,0.1507269510614239,FC(F)(F)c1nc2c(Cl)c(Cl)c(Cl)c(Cl)c2[nH]1,0,6.112492392,FC(F)(F)c1nc2c(Cl)c(Cl)c(Cl)c(Cl)c2[nH]1
693,0.5745825582757631,0.9354212125993704,0.0,0.2556602063432128,0.5069784152549878,0.011091493833384,0.0073461284303103,0.0315667794509124,0.3524254231372969,0.3508214152437655,0.2012817018657847,1.0,0.384294961948734,0.3611638221008062,0.0858968841773157,0.9692295918137718,0.0,0.5218570155338824,0.0,0.0,0.5710464806474399,0.0,0.007669409544381,,,0.0,0.0175543978739491,0.5354555590849623,0.0555239975741131,CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC,1,3.193777625,CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC
4547,0.6089415249980286,0.7677983288011362,0.0386230923019062,0.2961898183340981,0.4791458148569516,0.0109284999221816,0.0660273945239854,0.0259494330798012,0.3491304042791013,0.4481664581890648,9.134120781371808e-05,1.0,0.7383308621225828,0.35634003247234,0.3496571303425019,0.9453225859194632,0.0,0.3937904966994417,0.0350424740934968,0.0514484341479737,0.8559238013937894,0.0484970214797428,0.0523864580202761,0.1691673785528275,0.171172619647133,0.0144279380322858,0.2040017867036203,0.4879677649843502,0.300133654129975,O=c1c2cccnc2oc2c(Cl)cc(-c3nn[nH]n3)cc12,3,1.476609985,O=c1c2cccnc2oc2c(Cl)cc(-c3nn[nH]n3)cc12
3347,0.5816586896775415,0.7060793893070243,0.0170787228567469,0.3828505410539764,0.1611874666934929,0.012180793724421,8.570314584155359e-05,0.0121638630810325,0.3456152977630561,0.4999567266106652,9.134120781371808e-05,1.0,0.717940151628265,0.3672568700346461,0.1508535541369497,0.9993940239273286,0.0048868076169572,0.5087775042434404,0.0154954113611465,0.0215382898916648,0.9951999784597352,0.0,0.0169787907583816,,,0.0,0.0349586190556554,0.4852875082647458,0.2917641738698967,C[N+](=O)[O-],2,1.609812892,C[N+](=O)[O-]
10819,0.1401775191237249,0.711622385820905,0.0,0.3526791613455942,0.2987411711330998,0.0,0.0111799205896077,6.257541731269304e-05,0.3544878623437216,0.2825004112400915,0.0205244918101572,1.0,0.3862052210496328,0.3570266612131395,0.1737439479323756,0.9489713476099736,0.0,0.5868292144097501,0.0,0.0,0.5762454091888476,0.0146520146520146,0.0,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.002765096574705,0.785461646613141,0.0,Cc1ccc(C)cc1,2,1.380080361,Cc1ccc(C)cc1
921,0.4430763191365257,0.7391512518642857,0.0428987113759179,0.2597473468386028,0.6795595405822339,0.0950986764184228,0.0097994297620717,0.0613667613291945,0.3488705321519884,0.412317851548256,0.464696944080765,1.0,0.4537117584331497,0.3591371986816025,0.1198237955393284,0.9592939945554384,0.0301598828158465,0.4136072777223617,0.0389217147680537,0.0842686046560849,0.8572321728167496,0.0263812420499007,0.0505402254087596,0.0,0.1015539661638236,0.0168543443636483,0.0348857530201355,0.4878631474742005,0.0,CCCCCCCCC=CCCCCCCCC(=O)OCC(O)C1OCC(OC(=O)CCCCCCCC=CCCCCCCCC)C1OC(=O)CCCCCCCC=CCCCCCCCC,3,1.981102612,CCCCCCCCC=CCCCCCCCC(=O)OCC(O)C1OCC(OC(=O)CCCCCCCC=CCCCCCCCC)C1OC(=O)CCCCCCCC=CCCCCCCCC
2514,0.576590501142672,0.762407532477127,0.0477444129931312,0.2608306515769373,0.4603069499883035,0.0496217725536028,0.0099651354913761,0.055432206301065,0.3490606731968013,0.4447315548356823,0.0363019469481683,1.0,0.6999189829132567,0.358095370894597,0.2143018853182792,0.9542340111927946,0.0309157481195045,0.484197631014977,0.0433181875325514,0.0271096853185327,0.8557014306667325,0.0797086295808121,0.0512537978965224,0.1175916365364142,0.1196864569740547,0.0365345098677606,0.0348137355444236,0.4879971649413419,0.2082686300922466,O=c1nc[nH]c2c1ccn2C1OC(CO)C(O)C1O,0,4.012,O=c1nc[nH]c2c1ccn2C1OC(CO)C(O)C1O
11266,0.5765359826623178,0.7549915076905003,0.0319721292978879,0.3306288652547141,0.4158152860052585,0.011719501361781,0.0077792632382085,0.0268942908691585,0.3490876217186592,0.4696430312461231,0.0200569444038362,1.0,0.6912628455443109,0.3598310364063499,0.2243123739979364,0.9633134195012008,0.0,0.5019641920205002,0.0290080997108528,0.0831228743199913,0.8556998692237999,0.0246544855634867,0.0396051311389875,0.0639554084153585,0.0512502846513989,0.0066694145960576,0.0348071340633894,0.4880090698770811,0.3413176082397284,CCOCc1nc(=O)c2nccnc2[nH]1,2,1.7702311469999998,CCOCc1nc(=O)c2nccnc2[nH]1
13005,0.574641044234794,0.9384156645332772,0.0221065341752607,0.2394657750677553,0.5933289872172803,0.0582548836062959,0.0097364155824095,0.0797606137067939,0.3468283180496215,0.3994787907461789,0.199970264523182,1.0,0.5011363179618891,0.3588949416970319,0.1346166853366697,0.9581077285971474,0.0,0.4135012337956905,0.0200571110432642,0.1387897255142111,0.8568694811726475,0.1087687661356481,0.0398144175045681,0.4508801621746043,0.1654114540435794,0.1151437927349226,0.0348580326061884,0.4878634921615886,0.0714678031912871,CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CCCCC1,1,3.0884982560000003,CC(=O)OC1CC2CCC3C(CCC4(C)C3CC([N+]3(C)CCCCC3)C4OC(C)=O)C2(C)CC1N1CCCCC1
6076,0.4413989869300012,0.710941079997942,0.0067578534808685,0.3578984754201631,0.3554031574933864,0.0118621935246749,0.0111694056267068,0.0059087712177403,0.3473626400544837,0.3194490371978374,0.0103079165089854,1.0,0.4787549933381174,0.3570716176804688,0.2169144943476239,0.9491850120580546,0.0,0.5257778565411553,0.0061313553995079,0.0,0.855638399257707,0.0063445084526332,0.0056293058293601,0.0786103639653104,0.0048356959214902,0.0069812980203296,0.0348050508884779,0.4880211848690129,0.0,CC(=O)C=Cc1ccccc1,2,1.857204772,CC(=O)C=Cc1ccccc1
7476,0.5749540531443651,0.9352858831480452,0.0,0.2630746848702637,0.4380774656075148,0.022182987666768,0.0069808447698495,0.0651045428167683,0.3524195929905278,0.3710176931610872,0.0758871788764607,1.0,0.416060281409977,0.3610780182231086,0.0778808621432541,0.9687960964590292,0.0,0.5152835053452249,0.0,0.0,0.5709638660927705,0.0,0.0139784016624616,,,0.0,0.0175847418602964,0.5353662265159229,0.1461763641294291,C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C,1,3.4830315410000003,C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C
6327,0.5732462889263743,0.7396435301774181,0.0410855321760129,0.2856132725550928,0.3994233036111755,0.0497644647164967,0.0109663497234128,0.0276907997967766,0.3472933039874525,0.415069876876923,0.0184810815636996,1.0,0.6470811346507677,0.3572198243405358,0.2019533851893006,0.9498354733380122,0.0119220905913562,0.584166721178347,0.0372766293708805,0.0,0.8556559941261602,0.0161929921688284,0.0286596999553728,0.1218629925191683,0.0534730385728846,0.0052359735152472,0.0348419505615459,0.4879322050203725,0.0776668594931398,NC(Cc1ccc(O)c(O)c1)C(=O)O,2,2.044464885,NC(Cc1ccc(O)c(O)c1)C(=O)O
10040,0.5915593378361101,0.7406699871664294,0.0393832023595083,0.3594037642498702,0.3686470853775571,0.0237243870493498,0.0038578719547257,0.0363811764830649,0.3416132758912693,0.4724747043237675,9.134120781371808e-05,1.0,0.7695990299023101,0.3636017962905669,0.2174724184459084,0.9803027833581608,0.0117267629893352,0.5612097278983472,0.0357321168800847,0.0616637058756298,0.8588638262503162,0.0,0.0484600071475407,,0.0145070877644708,0.0,0.034914989412875,0.4858447939577677,0.4029394925663852,CN(N=O)C(=O)C(=O)N(C)N=O,1,3.258567448,CN(N=O)C(=O)C(=O)N(C)N=O
9446,0.5756718154189,0.743219292549932,0.0255230705279201,0.32588260169062,0.4008897247620443,0.0237243870493498,0.0090950252445525,0.0416768326243544,0.3471755688848849,0.4031944597030182,0.0197823962175663,1.0,0.6493562355770981,0.3588846779382763,0.1795809852633806,0.9580801616422646,0.0059863973747327,0.5284073139288599,0.0231569116933962,0.0594635723931046,0.8558507150747812,0.0187708746906008,0.0316726749966253,0.0535255852675261,0.0326348087563877,0.0038476390257247,0.0348150310196232,0.4879713052626911,0.2689917961588548,C=C(C)CN1C(=N)CC(=O)N(C)C1=O,2,2.097404159,C=C(C)CN1C(=N)CC(=O)N(C)C1=O
4626,0.5742361778457654,0.9361523409486624,0.002565371444407,0.2657560858879427,0.5135657966945311,0.0,0.0660275867135544,0.0314798062343212,0.3532088631841273,0.3249939380466143,0.0671547947604707,1.0,0.4980604671991513,0.3571197642378281,0.1753318106560951,0.9494634829187812,0.0,0.4932968921752116,0.0023275444047341,0.1289981063831391,0.7137915430357042,0.0257928640451552,0.0207929923662562,0.2058330896060244,0.0252452654658065,0.0292991277027942,0.204001788307472,0.5355355439342828,0.1080466701193084,CC(C)(C)c1ccc(N(CCN2CCCCC2)c2cccc(Cl)c2)cc1,2,2.025268404,CC(C)(C)c1ccc(N(CCN2CCCCC2)c2cccc(Cl)c2)cc1
11511,0.3445414333053738,0.7538911363291523,0.0,0.2916039737544928,0.3765721300780331,0.0,0.06602452468078,6.257541731269304e-05,0.3527266475681664,0.3260003946516299,0.0087677967453481,1.0,0.4760734024146611,0.355875229630867,0.268218329875009,0.9433317226381208,0.0,0.56024555600377,0.0,0.0257235867297421,0.602184253423089,0.0220989586662641,0.0057871070683469,0.151893754449038,0.0345428495674741,0.0112819549522427,0.2040017819538935,0.783615931856686,0.0,ClCc1cccc2ccccc12,2,2.297713801,ClCc1cccc2ccccc12
3100,0.4413983863883914,0.7069455370200157,0.0067578534808685,0.3315312476986232,0.204328640270571,0.0118621935246749,0.0061482806446228,0.0059087712177403,0.3472448454013674,0.2858769921576342,0.029998971518738,1.0,0.4827784193909291,0.3616483499020463,0.1098317937321033,0.971152540377387,0.0,0.5189473169024389,0.0061313553995079,0.0280895348853616,0.8556363564665185,0.0,0.0055040273575607,0.0129087470659252,,0.0,0.0348050341961316,0.4880212335960641,0.0,CCC(C)=O,2,1.359666873,CCC(C)=O
8877,0.3445408487785679,0.7051132433253063,0.0,0.2728242199198206,0.3145321247483803,0.0,0.0660244078521256,0.0060065829364983,0.3524256740174371,0.2187057017327493,0.0584224106444807,1.0,0.430517944538309,0.3607764492215524,0.1072885439625855,0.967236010828924,0.0,0.7194388082910774,0.0,0.0257235867297421,0.4304494355833963,0.0,0.0056884112791859,0.0451049125951579,,0.0,0.2040017807937434,0.7914420934339288,0.0,CCCCC(CC)CCl,3,1.306547729,CCCCC(CC)CCl
6772,0.5763296828595175,0.7147491254797594,0.017826956194699,0.3165387017438401,0.4225094681605407,0.0118621935246749,0.0087181887008713,0.0365259644842735,0.3491180951621495,0.3794557322665909,0.0489479309358998,1.0,0.5682670308877481,0.3592309520689134,0.1546008923610717,0.9597625296716408,0.0,0.4841591304260837,0.0161742784791939,0.1119340858059166,0.8556532633921955,0.0125062767852494,0.0265193266753158,0.0624823179841528,0.0072535438822354,0.005735721609601,0.0348051429740534,0.488020727416307,0.2431259241875937,CCCN(C=NC1=NC(=O)C=CC1)CCC,2,1.800921219,CCCN(C=NC1=NC(=O)C=CC1)CCC
2873,0.4414174858638997,0.7260765663362294,0.0067578534808685,0.2628669622826537,0.2406707098182033,0.0118621935246749,0.0663042380403249,0.0102509788926721,0.34724968200346,0.3937643248013563,0.0072276769817108,1.0,0.7179401516282651,0.3639129762073482,0.4653184776569569,0.9806075893797292,0.0100039689011735,0.5561627090597584,0.0061313553995079,0.0,0.8556377482360139,0.0,0.0220978686736236,,0.0145070877644708,0.0,0.204022469882505,0.4880212476248754,0.0,O=C(Cl)C(Cl)Cl,2,1.900118212,O=C(Cl)C(Cl)Cl
5560,0.4405358616137831,0.511701686997529,0.0146162829826401,0.3212688386007178,0.364918723312859,0.0468780054471241,0.0037709079163685,0.0545097402088497,0.3524254231335832,0.2956827842085106,9.134120781371808e-05,1.0,0.521500284525078,0.3639834023868329,0.1050826256052068,0.9825487692610984,0.0,0.4899409790762285,0.0132612560837628,0.0622072743309023,0.8537154234153911,0.0,0.025469126793867,,,0.0,0.0347846072074312,0.4881715555255078,0.0,COCCOCCOCCOC,3,1.500390406,COCCOCCOCCOC
12706,0.4427003007453161,0.7461437065382546,0.0281319899443773,0.3221104473191858,0.4959151923515024,0.0706023924964739,0.0110624143844492,0.0326759225050514,0.3472619616999536,0.4335730615022927,0.0103079165089854,1.0,0.564578426954179,0.3572543654026982,0.2242810653906772,0.9500149498740657,0.0118500928581839,0.3786802271514317,0.0255239668827786,0.0302896683678868,0.8569639525386534,0.0197704806794818,0.0378869053789959,0.1832406717219333,0.0591655186906524,0.012091962873991,0.03486516867518,0.4878635451672962,0.0,COc1ccccc1OCCOC(=O)c1ccccc1OC(C)=O,2,2.051495796,COc1ccccc1OCCOC(=O)c1ccccc1OC(C)=O
2251,0.4422719945133886,0.7089195185193128,0.0104119242265286,0.2954226401443138,0.4822722656826032,0.0235816948864559,0.0089594440970263,0.0122672651412479,0.3491040806795815,0.3898845132678641,0.1723907153337211,1.0,0.4295964157462515,0.3591371986844932,0.1085070243670134,0.959293994590472,0.0,0.4110548208604468,0.0094466694204486,0.0280895348853616,0.856547326564,0.0,0.0122085569927533,0.0519067380779348,0.0072535438822354,0.0,0.0348393364688072,0.4879542212007933,0.0,CCCCCCCC/C=C\CCCCCCCC(=O)OC(C)C,2,2.21025028,CCCCCCCCC=CCCCCCCCC(=O)OC(C)C
12036,0.5740573812022098,0.7583636023909698,0.0080405392030721,0.2921895228915926,0.4574136151041533,0.0118621935246749,0.0661079244724343,0.0119780625550147,0.3490353345186816,0.3696327090421096,9.134120781371808e-05,1.0,0.6665497705232214,0.3574233691424054,0.31496210700904,0.9507484591575284,0.0,0.5278933437313407,0.0072951276018749,0.024880933399369,0.8556515661496168,0.020597102299143,0.0307397095672904,0.1869730187173068,0.0708467183398627,0.0122172715355769,0.204019367266434,0.4880207979606229,0.0736678332195384,O=C(CCl)N(c1ccccc1)c1c(Cl)cccc1Cl,3,1.622696074,O=C(CCl)N(c1ccccc1)c1c(Cl)cccc1Cl
6448,0.5753324580080499,0.7520392447259389,0.007668401987371,0.1188481068217857,0.4689060184552919,0.0,0.1356457632438552,0.0370264253951777,0.3528814273304551,0.3421680048406029,0.0336705988653363,1.0,0.5661907790497063,0.3574480496869874,0.2088689629417066,0.8492523951148764,0.0,0.5049577702330349,0.0160449704567087,0.1035895417648042,0.7168361285538168,0.0329187911945135,0.0279797183708154,0.1732792221171048,0.0616756505584493,0.0181800994548129,0.1745016992870485,0.5353463298866084,0.1978523078459561,CC(CN1c2ccccc2Sc2cccnc21)N(C)C,2,2.369118485,CC(CN1c2ccccc2Sc2cccnc21)N(C)C
6436,0.5815765879202612,0.7503927664419681,0.0311447178289356,0.2962860683400713,0.482312554503721,0.047481989972658,0.0660692916414031,0.0182609462951624,0.3472588847202581,0.4700136133649319,9.134120781371808e-05,1.0,0.7308204282730136,0.3572311206889331,0.3155221292524492,0.9499411933759312,0.0108118540460491,0.4100653912864949,0.0282573948025358,0.075050565297754,0.9952016834460308,0.02732969041624,0.0486951902729505,0.1863813893767701,0.0940616523120555,0.0104719470304945,0.2040105802854715,0.4852852186849181,0.0575505235718537,COC(=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-],3,1.7280162609999998,COC(=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-]
539,0.5747816523618188,0.732947944856644,0.0354520081553474,0.3215271234189239,0.4631472882224051,0.0471633897729119,0.009886536047088,0.0580077288967092,0.3488888270444067,0.3929529006585143,9.134120781371808e-05,1.0,0.6450693939493106,0.358148528706389,0.1756766257395273,0.9546000465743102,0.0,0.4901620838921755,0.0321653705932005,0.1709191473894555,0.8558673304531693,0.0084593446035109,0.0440360744349762,0.1195481455019099,0.0426752498792811,0.0046831970833925,0.0348217398766818,0.4879708779235979,0.1876046807614917,COCCNC(=O)c1ccnc(C(=O)NCCOC)c1,3,1.574126995,COCCNC(=O)c1ccnc(C(=O)NCCOC)c1
1566,0.574104622578681,0.7161098086236911,0.0244660424790672,0.118008588562877,0.503050980366757,0.0362157852837298,0.1356451667214229,0.0609859452421409,0.3491376767124819,0.3481733824875816,0.0476466162820331,1.0,0.5902103124118303,0.3572620231183187,0.1604931632380634,0.8493950736921697,0.0,0.379902417258028,0.0312853576623982,0.0824307759847173,0.855656670409858,0.0167050473711174,0.0387473886151166,0.1445586408979655,0.0095048313534425,0.0232531462657987,0.1745016993103228,0.4880048337188962,0.1051438410720495,O=C(CSCCO)NCCCOc1cccc(CN2CCCCC2)c1,3,1.7190079319999998,O=C(CSCCO)NCCCOc1cccc(CN2CCCCC2)c1
541,0.5740556175644518,0.7498381891840086,0.0228072606346127,0.2813117356317156,0.4846494731619399,0.0363584774466237,0.0113534035059418,0.017230448603264,0.3472843269017484,0.4044055192592533,0.0381721365734522,1.0,0.567840480170806,0.3570733693914639,0.2313558615763153,0.9491770705151156,0.0117990747112911,0.5203804126478053,0.02069287548715,0.0492196822288101,0.8558344045699526,0.0532647344780415,0.0248021112229789,0.2658326584042333,0.09109523229289,0.029840713139636,0.0348431462446192,0.4879123529319917,0.0642008762294627,CCC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1,1,2.898610498,CCC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1
4928,0.442269949501934,0.7110924935621074,0.0104119242265286,0.3142834677736566,0.4063198670395502,0.0235816948864559,0.0098160860565064,0.0127756549743119,0.3490010184841692,0.3900070259973948,0.0693810815382433,1.0,0.4690575440755698,0.358375502015645,0.1309671509750878,0.9555645717699692,0.0,0.4148498965742541,0.0094466694204486,0.0280895348853616,0.8565179708137973,0.0,0.0122456028020321,0.0825697972302935,0.0086357123918685,0.0,0.0348392830916898,0.487954324050959,0.0,CCC(=O)OC/C=C(/C)CCC=C(C)C,2,1.623904374,CCC(=O)OCC=C(C)CCC=C(C)C
3185,0.5751581625875437,0.7301611482106192,0.0051901264870642,0.2774705683478565,0.5263043251683043,0.0230189902985977,0.0112904234674081,0.0067413735579888,0.3527061502182249,0.4492735308708468,0.13244938625294,1.0,0.4563853899450668,0.3570300799157028,0.15159717762593,0.9489836677182684,0.0,0.5082068074953187,0.0047089671521703,0.0819812683068584,0.8533595892291644,0.0251643919746284,0.0141974441716191,0.2518405784530285,0.0349164124699611,0.0287352000030669,0.0347526162041453,0.4882402572794455,0.0495775899511051,CCCCCCCCOC(C[n+]1ccccc1)c1ccc(C2CCCC2)cc1,1,3.182524211,CCCCCCCCOC(C[n+]1ccccc1)c1ccc(C2CCCC2)cc1
2635,0.5760494221358237,0.9379382741525826,0.0226132742136621,0.2565615467121102,0.531961056946553,0.0472699035019176,0.0111145043813628,0.0190579017313425,0.3491065906206964,0.4009372110441843,0.0507066703073514,1.0,0.5431528776488576,0.357262821585914,0.1899880771872973,0.9500801854000904,0.0,0.4113388472767585,0.0205168729009895,0.0530767693175824,0.8565718595016879,0.131885444541449,0.0326160412511428,0.2186881758524296,0.0666829475684084,0.1467212239234092,0.0348446124661723,0.48771714383931,0.0429660240047762,CC(C)CO/N=C/C1C(C(=O)OCc2cccc(Oc3ccccc3)c2)C1(C)C,0,3.954,CC(C)CON=CC1C(C(=O)OCc2cccc(Oc3ccccc3)c2)C1(C)C
5557,0.574229236962797,0.9376384736264196,0.0116946099487321,0.0234564675259369,0.367046735693417,0.02248664393561,0.1391811622327391,0.0451122338473571,0.3504460864817669,0.3722616656899748,0.0103079165089854,0.8921112444413072,0.6559215429188806,0.3637467159536324,0.1279102243564303,0.8415863655811274,0.0065219749053461,0.520791467089643,0.0232215657046389,0.0829560495607382,0.8541548963457286,0.0,0.0323263261556949,,,0.0,0.1745771037031718,0.488148885510326,0.1033239468798015,CCOP(C)(=O)SCCN(C)C,0,6.245650419,CCOP(C)(=O)SCCN(C)C
4147,0.6024089638988526,0.7607279795021634,0.0246758645262178,0.1140344400417425,0.446485142421176,0.0118621935246749,0.1358732797320085,0.0413388948481026,0.3491085039027835,0.3869987388566015,0.0097486974477096,1.0,0.771029443484842,0.3611082738821491,0.2447453369315022,0.845102321836659,0.0,0.4811669848074798,0.0325317433235753,0.0506461530404891,0.8556529751291336,0.0515156223670776,0.0525454943552501,0.0685876187850858,0.0311069871115477,0.0386437810781752,0.2040017878093912,0.4880205464976439,0.3561429088098498,CN(C)CC(=O)N=NCc1c(Cl)nc2sccn12,2,2.279910178,CN(C)CC(=O)N=NCc1c(Cl)nc2sccn12
8573,0.4422701759883842,0.7093129705967401,0.0104119242265286,0.2805068239477112,0.3713741566521937,0.0235816948864559,0.0088585177733243,0.0122672651412479,0.3491392705782629,0.3901420829340873,0.0666872473541497,1.0,0.4924846045054522,0.3591552210782371,0.1426021339562097,0.9593803973679365,0.0,0.4119130018769655,0.0094466694204486,0.0280895348853616,0.8565465069407115,0.0125062767852494,0.012528036717376,0.0732264718284302,0.0072535438822354,0.0090689721554932,0.0348392805280772,0.487954379698,0.0,CC=CCCC1CCCC(=O)O1,3,1.429969435,CC=CCCC1CCCC(=O)O1
3630,0.5771401648030354,0.5254173159943495,0.0188364773649517,0.4256307857024721,0.2363822512865371,0.0,0.0086316013965156,6.257541731269304e-05,0.3250245820490595,0.3562360137487211,9.134120781371808e-05,1.0,0.5845240895729156,0.3591805169346271,0.3319348261766807,0.9599618624288174,0.0,0.5096587105000452,0.017090210305131,0.053162224019951,0.7232703615189316,0.0,0.0112581581557316,,,0.0,0.0177939106039625,0.5348318923486418,0.3531898708601989,N#CC=CC#N,1,2.771932499,N#CC=CC#N
4196,0.5765180464050543,0.7676377243501082,0.025127179872919,0.3061363311119658,0.4659532983651904,0.0118621935246749,0.0095319979065358,0.0221368770507047,0.3489019647504179,0.4464969229481103,0.0489479309358998,1.0,0.6001295572827821,0.3584701888578047,0.1899349002057547,0.9563959927163852,0.0,0.469818060300765,0.0227977227420484,0.0806509566098299,0.855859157206237,0.0276419261339603,0.0327169056951227,0.1356742757207096,0.0668855020008918,0.0078247811925409,0.0348151355410412,0.4879704980347709,0.1963027280665308,CCCCCNC(=O)c1cnc2cccc(C)n2c1=O,1,3.038756826,CCCCCNC(=O)c1cnc2cccc(C)n2c1=O
8576,0.442269798506133,0.7107665580633062,0.0104119242265286,0.3091392062222142,0.3975277939361826,0.0235816948864559,0.0109480430254191,0.0127756549743119,0.3490396718683082,0.3894663143374437,0.038731355634728,1.0,0.4960293228111505,0.3572472192286574,0.1710030954837681,0.9500500014833316,0.0,0.4102543385730981,0.0094466694204486,0.0280895348853616,0.8565178726258007,0.0063445084526332,0.012273712741181,0.0817579008202101,0.0029014175528941,0.0069812980203296,0.034839278430273,0.4879543396979801,0.0,CCC(=O)OCCCc1ccccc1,3,1.4088231569999998,CCC(=O)OCCCc1ccccc1
10618,0.5761049053527809,0.9352062869180086,0.0215245749124091,0.1174087187802316,0.4522155022030472,0.0355504021401366,0.1356752973801005,0.0660450768997853,0.3490920681272323,0.4922311994780603,0.0275291355380874,1.0,0.6924168622557132,0.3612132564311595,0.1660302851416781,0.849002763848144,0.006048062309157,0.4966882929969206,0.0377040642229844,0.161945493736605,0.8568622261688281,0.0063445084526332,0.0526379659336422,0.0156321187831486,,0.0099345612458998,0.1745115322742254,0.4876693881049624,0.2064461134194939,CSC(C)(C)/C=N/OC(=O)N(C)SN1CCOCC1,0,5.409,CSC(C)(C)C=NOC(=O)N(C)SN1CCOCC1
10546,0.4427948226878275,0.7271391207643836,0.0208238484530572,0.2953048428999553,0.3683110253324267,0.0471633897729119,0.009098053887343,0.0184896321734665,0.3468285359298808,0.4260477952056009,0.0400225475998587,1.0,0.5686047385017109,0.358884189233086,0.1668918168108579,0.9580178703886668,0.018093482769362,0.4456997600953161,0.0188933388408972,0.0849603152632241,0.8569929547195896,0.0,0.0241886184512358,,0.0380193254137702,0.0,0.0348650504516071,0.4878825538686339,0.0,C=C(C)C(OC(C)=O)OC(C)=O,1,2.576,C=C(C)C(OC(C)=O)OC(C)=O
9560,0.5760669612246152,0.7124347328716683,0.009829964963677,0.3165169841160751,0.3561968338202229,0.0119687072536806,0.0092872198369178,0.0388416344552866,0.352666067890668,0.3126717871773559,0.0095658209163945,1.0,0.5735106555744309,0.3587068342624253,0.1405870148424478,0.9572947542632916,0.0,0.4589690458448945,0.0089186616619672,0.0572634389105794,0.8542965621737627,0.0125062767852494,0.0196221447920277,0.0451049125951579,,0.0099345612458998,0.0347790511230133,0.4877156409285192,0.2299860986783896,CON=CC1=CCCN(C)C1,1,2.710999731,CON=CC1=CCCN(C)C1
906,0.5740455488990224,0.7337150939891591,0.0092915536728755,0.2892810091650319,0.3357135868345908,0.0126340903972739,0.0056790961994857,0.0356879405171117,0.3524232207926337,0.253834956498859,0.0587881637071108,1.0,0.4860395217727587,0.3621227860098504,0.0852153222341127,0.9742026686432996,0.0,0.5405010673218402,0.0084301646881341,0.0814948914008186,0.712357104571094,0.0,0.0126351574018487,0.0210798956867775,0.0072535438822354,0.0,0.0347353065688767,0.4883122329481849,0.1311256351765097,CC(C)N(CCO)C(C)C,2,2.22760573,CC(C)N(CCO)C(C)C
3984,0.5740456597352901,0.7272382198502749,0.0012826857222035,0.1183442126404141,0.3674991326200157,0.0,0.1360068148949078,0.0284308504714528,0.3472442934831292,0.2915279391742016,0.0205244918101572,1.0,0.6431033516912643,0.3596964404138144,0.1942526726785399,0.8434882022938536,0.0,0.4888394426935273,0.0217776261202205,0.1044458063565482,0.7128036353596431,0.0,0.0248648042078674,0.0320280385394103,0.0048356959214902,0.0,0.2040017875803087,0.5355849525733162,0.1090219796651226,C=C(Cl)CSC(=S)N(CC)CC,2,2.420429513,C=C(Cl)CSC(=S)N(CC)CC
8739,0.4413975704909461,0.7078135224805608,0.0067578534808685,0.3083199794369942,0.2920513742951754,0.0118621935246749,0.006789926971172,0.0059087712177403,0.3490252010708789,0.286476277686766,0.0584224106444807,1.0,0.4455320945244301,0.3611453346325794,0.103669916082806,0.9688546260866332,0.0,0.5201382932368381,0.0061313553995079,0.0561790697707233,0.8556367177146097,0.0,0.0057047347529274,0.0329918196889288,,0.0,0.0348050276120501,0.4880212259277297,0.0,CCCCC(=O)CC,2,1.616711384,CCCCC(=O)CC
5105,0.9956563470127152,0.7609733035392104,0.0190581761317524,0.22899482910761,0.4652126737589469,0.0225818538579053,0.2091795565881491,0.0051008047451051,0.3543527364923946,0.3857093272824332,0.0193148488112453,1.0,0.8038079196734175,0.3572285635142409,0.310497235230309,0.9496503374262334,0.011832798694861,0.391817728415807,0.0172913561178858,0.0929882962121659,0.995192962774246,0.0336647883553467,0.042634347497163,0.1260931412058799,0.1444158194941497,0.0085902537228937,0.5908965433625283,0.4132596079395234,0.1175046918269214,C[C@@H](Oc1cc(Br)cnc1N)c1c(Cl)ccc(F)c1Cl,2,2.278803885,CC(Oc1cc(Br)cnc1N)c1c(Cl)ccc(F)c1Cl
10844,0.4413920969095191,0.7121075807920623,0.0067578534808685,0.2981363151154,0.3204701572930655,0.0118621935246749,0.0660271822838887,0.0064171610508044,0.3418391972887821,0.3525366592473893,9.134120781371808e-05,1.0,0.613523275471339,0.3572667887494673,0.3012368186817547,0.9499932599558648,0.0,0.5403580008626663,0.0061313553995079,0.0463115495032625,0.8546117260622594,0.0125062767852494,0.0115650150394561,0.0851659693582735,0.0048356959214902,0.0060459814369954,0.2040017818653633,0.4880212718770068,0.0,O=Cc1ccc(Cl)cc1,2,2.090223451,O=Cc1ccc(Cl)cc1
8013,0.4426556873206959,0.9425759356901128,0.0411963815594132,0.2401462007420224,0.5131908188133444,0.0733461596029526,0.0105184657768732,0.0451119199600026,0.3472156196354781,0.4143207344352537,0.0737424410649068,1.0,0.5533310872185809,0.3585319118834243,0.2004213775831582,0.956274017061333,0.0515255862530616,0.4192461380727067,0.0373772022772579,0.0517788028056728,0.8566747319608254,0.1992144145452418,0.0361027727630634,0.1791828897952745,0.1106657787846691,0.1250306509104427,0.0348628811674087,0.4878636049068316,0.0,C=C1CC23CC1(O)CCC2C12C=CC(O)C(C)(C(=O)O1)C2C3C(=O)O,3,1.740211005,C=C1CC23CC1(O)CCC2C12C=CC(O)C(C)(C(=O)O1)C2C3C(=O)O
1395,0.57370160286103,0.7561779255290875,0.0243037273105168,0.0579410240797454,0.4241705257524198,0.0348456809601419,0.1357081933813599,0.0242726970499261,0.3489951205865903,0.4637593086328364,0.0277482026646801,1.0,0.6557743251409769,0.3570073137250122,0.1960594606842834,0.8483944111895668,0.0171410544490017,0.2668423790402633,0.0220506097232448,0.079509350596697,0.9948842560198992,0.0160413042753415,0.0308752183099864,0.0724151759593916,0.0635546184823383,0.0045344860777466,0.1745091640508411,0.4879427104603483,0.0722186609641722,CNC(=O)Oc1cc(C)c([S+](C)[O-])c(C)c1,0,3.759329629,CNC(=O)Oc1cc(C)c([S+](C)[O-])c(C)c1
5104,0.5740572291816328,0.7572479744216769,0.0116946099487321,0.2921885535555625,0.4726805706123385,0.0235816948864559,0.0660246341094843,0.0254609426544557,0.3490165455655827,0.3659478105565919,0.0496900265284907,1.0,0.5681350820557521,0.3570219884326959,0.1739065093349558,0.9489927746512288,0.0,0.5145948468490201,0.0106104416228156,0.0,0.8556633953019714,0.011912857576339,0.0255423056213716,0.1696135549679973,0.0479013483916122,0.0052359735152472,0.2040017855498961,0.4880101192883976,0.0662951816469785,C/C=C\COCN(C(=O)CCl)c1c(CC)cccc1CC,2,2.278945675,CC=CCOCN(C(=O)CCl)c1c(CC)cccc1CC
3820,0.5773820916141694,0.9412355295332628,0.0591737762030127,0.0315712069399099,0.5040052065911269,0.0679899123434873,0.1359437565439549,0.0501921092444852,0.3467620737737524,0.4562833506684418,0.0175316273635084,1.0,0.8119405053510339,0.359143780110234,0.2601084829205323,0.844907640037552,0.0218604181972291,0.4088289280291657,0.0668414719563225,0.0,0.8566953478620144,0.0416667093205955,0.0831885945167317,0.0446822685532733,0.079828248546726,0.0407475541898015,0.1745521068245323,0.4878709226162853,0.251694615796068,COC(=O)c1sccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1,3,1.713097232,COC(=O)c1sccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1
8357,0.4413996190770464,0.9403408293168232,0.0067578534808685,0.2402801946460917,0.4524416796031292,0.0118621935246749,0.0107815319934552,0.0059087712177403,0.3473001984901853,0.3151163226613768,0.0890721365479959,1.0,0.4296844575119268,0.3577937391786168,0.142296682997929,0.9526649925480838,0.0,0.5238278082576695,0.0061313553995079,0.0,0.8556419600883918,0.1127866546284126,0.0056871567457884,0.1275758622857593,0.0950483135344256,0.1183181911936975,0.0348050694358139,0.488021126552205,0.0,CC(=O)C1=C(C)C2CC3(C1)C(C)CCC3C2(C)C,2,1.73123903,CC(=O)C1=C(C)C2CC3(C1)C(C)CCC3C2(C)C
13066,0.5736067251494166,0.7109964127262091,0.0195292860112037,0.3218072786316258,0.3981419379414462,0.0244962839219488,0.0111568340637647,0.0244909616704864,0.3491375359864402,0.3573867486367733,9.134120781371808e-05,1.0,0.5805189942685842,0.3570775129144068,0.1970592242770588,0.949216637523486,0.0,0.5562426634138351,0.0177187909699897,0.0552128314652652,0.8556434576831248,0.0063445084526332,0.0179901190249914,0.0911322042974847,0.0048356959214902,0.0069812980203296,0.0348063890297464,0.4880122869650285,0.0873039663230857,O=C(/C=C/c1ccccc1)NCCO,2,1.80443477,O=C(C=Cc1ccccc1)NCCO
6370,0.5747586994626792,0.7116032906132757,0.0381044755438547,0.2803689763197968,0.3723177591406053,0.0237243870493498,0.0059532679827346,0.0245965991282223,0.347266462078587,0.3963154690052902,0.0377957940434915,1.0,0.6739850956327992,0.3618192219083229,0.1507354750377014,0.9726004151548124,0.0059863973747327,0.5810900067838141,0.0345719365672311,0.0545211208581261,0.8558202328379442,0.0161929921688284,0.0368867916559556,0.0298114743736508,0.0345428495674741,0.0064127317095412,0.0348149740320971,0.4879701699828096,0.3984984604050059,CC1CC(NC(N)=O)NC(=O)N1,2,1.796512291,CC1CC(NC(N)=O)NC(=O)N1
12794,0.5771088780311351,0.7494450367423301,0.0292761139373304,0.3297769069157634,0.4593483623985493,0.0,0.0108625013779335,0.0145876304171114,0.3253626785163752,0.4332232426733193,0.0103079165089854,1.0,0.6229441055034608,0.3573581244475473,0.2813900665351106,0.9507898254899122,0.0,0.4623281359836256,0.0265620229521739,0.1549161054504877,0.8556684861710566,0.0425443730719202,0.0324675261738878,0.1823254662867725,0.0822515098093409,0.0169877348442236,0.0348054169820962,0.4880198000420265,0.263484396568502,Cc1[nH]c(=O)c(C#N)cc1-c1ccc2nccn2c1,3,1.506075915,Cc1[nH]c(=O)c(C#N)cc1-c1ccc2nccn2c1
7185,0.5890289324352358,0.7268531250918286,0.0321225677467883,0.2684404149092194,0.2941487800783422,0.0118621935246749,0.1355727979303497,0.0179571351954887,0.349014316426441,0.3661908826771683,0.0090066018551187,1.0,0.7208618872656752,0.3625236601681905,0.1450585830808236,0.8507848278171092,0.0059970441622643,0.5600039973176447,0.0430811228246618,0.0251673370741379,0.8556428958291646,0.0,0.0286708842681301,0.0182557251738753,0.0145070877644708,0.0,0.1744982618732377,0.4880207505398066,0.4088411326500674,NNC(=O)C(N)CS,2,2.109761694,NNC(=O)C(N)CS
12276,0.5741763996728209,0.9412032040107702,0.0297986896019319,0.0315782884539199,0.4342142267521216,0.0326887160952503,0.135912713019661,0.0212847602401737,0.3417462922290794,0.4350986843649487,0.0073150520623366,1.0,0.7874099176931165,0.3574705826387468,0.2524176309344276,0.8463994067159212,0.0159353717681372,0.5549295431794602,0.0300461557802481,0.0506045201291112,0.8557260693742588,0.0109890109890109,0.0435781534190563,0.0843770034340402,0.011514283189158,0.0060459814369954,0.2040017874918201,0.4879330051774618,0.144137992222275,C=CCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1,2,1.894836461,C=CCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1
1655,0.5771444049328032,0.7488252688266848,0.0188364773649517,0.1160878281755381,0.3688396815529362,0.0,0.135773870725638,0.0116935227170212,0.3253208432707575,0.3883756762089242,0.0205244918101572,1.0,0.6533954572962782,0.3590288618885822,0.2406661964513779,0.84767558929803,0.0,0.5138594941811812,0.0352651712433325,0.0,0.7234298802006688,0.0,0.0243725327943564,0.0554854058182344,0.0145070877644708,0.0,0.1745148291659313,0.5348323076823425,0.1792266727742621,CCSC(SCC)=C(C#N)C#N,2,2.405263152,CCSC(SCC)=C(C#N)C#N
2023,0.5748919042756342,0.7590136932680823,0.0262237969872721,0.0948952684356924,0.4805172641972136,0.0252681807945478,0.1390723935198085,0.0204632583751212,0.3542848240832737,0.3572871886609061,0.0579353122387247,1.0,0.6498309235970788,0.3577966613811734,0.2143620903397472,0.8350370589246136,0.0,0.5352541785895633,0.0419676370754835,0.1045540447853414,0.7156157215160579,0.0362110552496854,0.0383294927907783,0.115350165534334,0.1048788552505117,0.0070247956250888,0.1753677625366353,0.4882607458213128,0.1134354370988712,Cc1ncc(CSSCc2cnc(C)c(O)c2C)c(C)c1O,2,2.194523377,Cc1ncc(CSSCc2cnc(C)c(O)c2C)c(C)c1O
2543,0.4405412605836962,0.9356382834340176,0.0109622122369801,0.0270389386625809,0.3366353679160727,0.0328512176329117,0.6409655362686639,0.0363398847765526,0.3524235959698514,0.5153811974931727,0.0090099292263076,1.0,0.6555048490353752,0.3641008033183493,0.1627925496732545,0.4909028130556928,0.00873915549145,0.481732494201651,0.0238824733751189,0.1197523623178442,0.8539355859335351,0.0,0.0316237758789183,,,0.0,0.1744982646993114,0.4882608856720062,0.0,CO[Si](CCS)(OC)OC,2,1.78,CO[Si](CCS)(OC)OC
12582,0.4402943411582585,0.710706031653547,0.0109622122369801,0.3215014743222092,0.4095116648930232,0.035158504085343,0.0106804301520692,0.0334565661206933,0.3527086660415829,0.3349913907479092,0.0103079165089854,1.0,0.5152304521268286,0.3574631244804698,0.1556474179047399,0.9510662563648196,0.0,0.3827059123301667,0.0099459420628221,0.0289035036829259,0.8537555427326912,0.0063445084526332,0.0197607666779275,0.0486552510212439,,0.0069812980203296,0.0347725532664712,0.488188556042876,0.0,CCOCCOCCOc1ccccc1,2,1.992369738,CCOCCOCCOc1ccccc1
12538,0.442270401182316,0.7123225915191475,0.0104119242265286,0.29813520708436,0.3986014266183528,0.0235816948864559,0.0660272860161089,0.0127756549743119,0.3491296133322083,0.4136947425928103,0.0103079165089854,1.0,0.5921448673499395,0.3570759069547926,0.2371774823398681,0.9491041083853294,0.0,0.4136214789397091,0.0094466694204486,0.048553912683797,0.8565199510707621,0.0125062767852494,0.0180173781029163,0.1176549097924945,0.011514283189158,0.0060459814369954,0.2040017838389125,0.4879543432371535,0.0,CCOC(=O)C=Cc1ccc(Cl)cc1,2,2.342670142,CCOC(=O)C=Cc1ccc(Cl)cc1
11897,0.5818350315741532,0.7574125099628809,0.0482234406856826,0.2823887880986401,0.4890613720617608,0.0596627836970791,0.0110466437768803,0.0224091537327162,0.3468509031658802,0.5473685605414156,0.0681714385393314,1.0,0.6619524201436306,0.3571504386805508,0.1975912044897097,0.9496088145824834,0.0332324869304377,0.4449249806433276,0.0437528061636823,0.0508776311414073,0.9953585640682412,0.011912857576339,0.0552679301498946,0.103901029412177,0.1121246691134627,0.0045344860777466,0.0349868420606403,0.4852275401808567,0.110180610971961,CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(=O)OC(C)C,1,3.742771717,CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(=O)OC(C)C
5115,0.5741028760394424,0.7611726600478123,0.0435202597042696,0.1172496344629595,0.4488816150306659,0.0599401723330797,0.1356451311483462,0.052252221400333,0.3468393405336525,0.4438484758273125,0.0271527930081267,1.0,0.7450505950593792,0.3587555686292182,0.2283169960578878,0.8493895872603713,0.0237105185151159,0.4150610500677198,0.0485731218907706,0.0798379839694751,0.8566543266132308,0.0784678078259651,0.0495650667390192,0.0702780525929337,0.113892431559922,0.0756645011364028,0.1745016969992327,0.4878635955242322,0.1390082949600916,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1,2,2.133988936,CC(=O)OCC1=C(C(=O)O)N2C(=O)C(N)C2SC1
7810,0.4416101573563868,0.7152144306580168,0.0119598566875828,0.353819465555755,0.3392141055306537,0.0227906934468565,0.0099204186820677,0.0064171610508044,0.3418127476661838,0.3575675318881447,0.0103079165089854,1.0,0.5424957256426494,0.3582367916910223,0.2218255417096594,0.9548156340116628,0.0,0.3704061752566389,0.0108510982202187,0.0,0.8552343990899908,0.0051802694592421,0.0122764661021217,0.0683662632514844,0.0072535438822354,0.0049365231716593,0.0348159590781674,0.4879680780004045,0.0,C/C(C=O)=C/c1ccco1,2,1.988,CC(C=O)=Cc1ccco1
1501,0.5764068445136636,0.7153353238369479,0.0254438923969199,0.3086906640038792,0.4526441720117983,0.011719501361781,0.0076075697458924,0.0416190666877128,0.3524254269887923,0.3790647161077324,0.0584224106444807,1.0,0.550916013283971,0.3601851717931626,0.1307965711564409,0.9647152979552436,0.0,0.3996372287733427,0.0230850739031267,0.0822802870857886,0.853606488980642,0.0125062767852494,0.0332213664827247,0.0564327194709888,0.0072535438822354,0.0036275888621972,0.0347526949338181,0.4882400731956262,0.2621529242470543,CCCCN(CCCC)CCOc1ccnc(N)n1,2,2.4255162880000003,CCCCN(CCCC)CCOc1ccnc(N)n1
11859,0.4404118030195638,0.7527255327440163,0.0436984104990201,0.2702838006257883,0.4767966776116759,0.0748899533481506,0.0112545087803263,0.0320435444804839,0.3543467891328535,0.3985771785911386,0.0275796855209143,1.0,0.580168580642491,0.3571761997227984,0.2366449037905502,0.9495740054929964,0.0121174181933772,0.3910152707285789,0.0396472764497763,0.1055060483387352,0.8537213662492112,0.0460689494794071,0.0363585169171297,0.2354406419120197,0.1667438456428099,0.0150064331082411,0.034786421205657,0.4881996460508857,0.0,Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2,3,1.462803649,Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2
12401,0.5760419047077086,0.7301048707205806,0.035653912389398,0.2845481943359897,0.5262038036861869,0.0243535917590549,0.0112926864815727,0.035959401858774,0.349139403817434,0.4415811597934486,0.0376129175121765,1.0,0.5865944268065878,0.3571652595050982,0.2117243584655682,0.9496563290678192,0.0120357420367975,0.4268498486161847,0.0323485569583879,0.0,0.8536167858914903,0.0259657824489228,0.0385202407612716,0.2818220624032747,0.0861685465870102,0.0191985695559065,0.0347783207616514,0.4882155656830184,0.1769248291284315,CCO/C(O)=N/C1C=C/C(=N\C(Cc2ccccc2)c2ccccc2)NC1=N,1,3.363531233,CCOC(O)=NC1C=CC(=NC(Cc2ccccc2)c2ccccc2)NC1=N
8365,0.4428189872652299,0.937876582774056,0.0177200657178487,0.0307398543230462,0.5134008391296577,0.0448711045117825,0.1357305932753774,6.257541731269304e-05,0.3516133306746231,0.6689020331260148,0.0292568759261472,0.8192496647137714,0.568674319021091,0.3571880101930395,0.23125540189782,0.8698200737126117,0.007764696462892,0.4709787702910823,0.0196009410750525,0.0,0.8552615460035774,0.0220989586662641,0.0342166742631437,0.2071924455798268,0.0452308751239291,0.0200085774776548,0.1650821940646243,0.4881068214995234,0.0,CC(C)c1ccccc1OP(=O)(Oc1ccccc1)Oc1ccccc1,3,1.566283075,CC(C)c1ccccc1OP(=O)(Oc1ccccc1)Oc1ccccc1
11154,0.5956285772693948,0.7098932753915289,0.0113541439854312,0.3603471632883474,0.2469459154093756,0.0,0.0085079315381185,0.0103709377474063,0.3548215227624614,0.3148975193534952,0.0103079165089854,1.0,0.5686047385017109,0.3593873782153767,0.1739051710453211,0.960734500760606,0.0,0.5703673170816768,0.0103015391246565,0.0271096853185327,0.7151738477653276,0.0,0.012957034456874,0.0258174941318504,,0.0081115352902942,0.0187704971542223,0.5276571828195028,0.4064868571973852,Cc1cn[nH]c1,2,2.186833638,Cc1cn[nH]c1
13328,0.5760671880336632,0.727449202071249,0.0202418891902056,0.3164169891384262,0.4122546183415981,0.0355504021401366,0.009289601655658,0.0445556116544412,0.3491408101805623,0.4592427644539745,0.0197823962175663,1.0,0.6235667434791943,0.3587068611301379,0.1596374392232867,0.957294724629432,0.0,0.4278368143857939,0.0183653310824158,0.0286317194552897,0.8565601703576372,0.0094099417609976,0.0322308239801705,0.0710576702212785,0.0048356959214902,0.0099345612458998,0.0348423475390396,0.4877007870575496,0.1730178335114688,CCOC(=O)N1CCC=C(/C=N/OC)C1,1,3.026,CCOC(=O)N1CCC=C(C=NOC)C1
11043,0.9956561338998032,0.7122210607099078,0.0110691027138304,0.3564453519462829,0.371413791999727,0.0108623524961243,0.0106866177298725,0.0193747825076058,0.3529466513999674,0.348723631038371,9.134120781371808e-05,1.0,0.6400242472983365,0.3574427891982193,0.1977010080165094,0.9510439004487996,0.0,0.5183920967540616,0.010042923079686,0.0616637058756298,0.995192031708152,0.0125062767852494,0.025590965210804,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.0608287645365423,0.4132596742032862,0.3097990003912542,CN(C)N=Nc1ccc(F)cc1,1,2.709984905,CN(C)N=Nc1ccc(F)cc1
10043,0.5747299672521888,0.7447204331752251,0.0250717551812189,0.2981329397405872,0.4590480568959592,0.0354247838441305,0.0660273828629504,0.0161091126966446,0.3491613621323406,0.4524620734150554,9.134120781371808e-05,1.0,0.6685816289163863,0.3569902893643961,0.3216662845081765,0.9486966608894196,0.0060317285118843,0.429464373891714,0.0227474362888597,0.0706502983327036,0.8558903266117605,0.0473447146475138,0.0311742401411719,0.2157399513882331,0.0950664695424883,0.0192391119890905,0.2040017858653084,0.4879368196877951,0.0667715596199646,O=C(c1ccc(Cl)cc1)c1ccc2nc(O)oc2c1,2,1.893167082,O=C(c1ccc(Cl)cc1)c1ccc2nc(O)oc2c1
1673,0.4415698472492169,0.9585184618747284,0.0135157069617371,0.2409866382779193,0.3802554343934279,0.0237243870493498,0.0094409382282795,0.012263356851232,0.3418355773800867,0.3367885836705807,0.0489479309358998,1.0,0.5049266387897957,0.3595815919463484,0.1645064626618718,0.961331324514328,0.0,0.5210403229213363,0.0122627107990158,0.0754680707259841,0.8556687041463699,0.1339598643708013,0.0115781199266936,0.0605072640948545,0.0072535438822354,0.1194226203978113,0.0348146708275764,0.4879715618597356,0.0,CC12CCC(CC1=O)C2(C)C=O,2,1.729321584,CC12CCC(CC1=O)C2(C)C=O
4001,0.5747682295517509,0.9376809585887088,0.0231952334765137,0.0311486913370231,0.5112600768595769,0.0568771873806594,0.1357381523913998,0.0459411553983927,0.3503966547581548,0.3791069536772529,0.1429506324291177,0.8113201861816377,0.5206517647569058,0.3609208608304541,0.1047645306705142,0.8697140086656928,0.007764696462892,0.1223369840012036,0.0245685242721933,0.0,0.9948887599108386,0.0,0.0388627598864092,,,0.0,0.1650834137474482,0.4881064024566668,0.0486824721455397,CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C,1,3.2192734960000005,CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C
1236,0.5775879075791146,0.9349777101872636,0.0248342207882182,0.1191902029048687,0.4241020887572646,0.0,0.1356641825699801,0.033716339903219,0.352424218543678,0.3692042509028728,0.0567395771363734,1.0,0.6010617948757927,0.3610538896242229,0.1542717392536822,0.8490503814375244,0.0,0.557031337972195,0.0316194033871517,0.0528631719455289,0.7226980314898448,0.0126890169052664,0.0397936542687887,0.0121980016170958,0.0217606316467063,0.0024334605870882,0.1745026075521984,0.5350171387693714,0.3940112016890825,CCNc1nc(NC(C)(C)C)nc(SC)n1,2,2.028564055,CCNc1nc(NC(C)(C)C)nc(SC)n1
1254,0.9965242812706124,0.9361545902199488,0.0306894435756843,0.2754033235375659,0.5393441737590695,0.079750447261285,0.0113516872370191,0.0171693675777514,0.3488890686877594,0.4671015719174796,0.0184864863352607,1.0,0.7089517301263685,0.3570717936989376,0.2928543193719693,0.949164514445894,0.0297461894939592,0.4516336760379937,0.0278443275084858,0.0763293675473428,0.9966200216758744,0.061451920537413,0.0560515711297441,0.2830276370892122,0.1493916665958236,0.0294159182301198,0.0608763821633183,0.4131880060852955,0.0860019245859592,O=C1OC(OC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c2ccccc21,3,1.617312386,O=C1OC(OC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c2ccccc21
6675,0.4435443900761306,0.7461679113097631,0.0236227953839149,0.3292261336639788,0.4038492942720721,0.0352820916812366,0.0115659352157436,0.0124118755421647,0.3490350617277527,0.4584596194910795,9.134120781371808e-05,1.0,0.5825440524995611,0.3566763094881112,0.2596024215486077,0.9470719242101864,0.0055838759325439,0.3803538451189746,0.0214328047269265,0.0766411871666758,0.8580283446360873,0.0296855483395365,0.0248158266319619,0.1287442677185181,0.0628104440521866,0.0082368784564911,0.034886409946398,0.4877651317343388,0.0,COc1cc2ccc(=O)oc2cc1O,2,1.703901994,COc1cc2ccc(=O)oc2cc1O
11316,0.1444298065016815,0.7506228807264319,0.0,0.327684964481857,0.4499639161594274,0.0,0.0122026075377787,6.257541731269304e-05,0.6191914765692309,0.3184660029922452,9.134120781371808e-05,1.0,0.3852790809940761,0.356363806803478,0.2576543773315342,0.9457293226566568,0.0,0.5787838733348256,0.0,0.0,0.6003206946483008,0.0188198835219952,0.0,0.2604957524382331,0.0575264994862477,0.0200085774776548,0.0030180347020132,0.7844004870608348,0.0,c1ccc(-c2ccccc2-c2ccccc2)cc1,2,2.083559194,c1ccc(-c2ccccc2-c2ccccc2)cc1
6038,0.4408344012497966,0.9356432022526636,0.025843741958471,0.2540208565898339,0.4763641389685097,0.0703170081706861,0.0074959558196929,0.078682983606234,0.3527304564498847,0.3333986101982548,0.0468031931243459,1.0,0.5367764261123579,0.3604896766786185,0.139930254511925,0.9658296996234812,0.0,0.496510408867051,0.023447854743988,0.0236892679203112,0.8541222247279755,0.013458734850457,0.0387132775298553,0.0934833160585999,0.0054401579116765,0.0222143542724669,0.0348018605000172,0.4881899929982037,0.0,CCC(COCC1CO1)(COCC1CO1)COCC1CO1,2,1.949311016,CCC(COCC1CO1)(COCC1CO1)COCC1CO1
1280,0.5745471866798593,0.739650911275019,0.0128031037827352,0.2928123859744162,0.433653058191348,0.0118621935246749,0.0660856080544929,0.0248529668182516,0.3490949728654686,0.391744773519676,0.0292568759261472,1.0,0.6547314070412283,0.3574460757843926,0.2066428312011295,0.950766675534709,0.0,0.5156594900823018,0.0116161706865896,0.0843445057924737,0.8556556425837741,0.0161929921688284,0.0311253521681344,0.0986713146796301,0.0349164124699611,0.0052359735152472,0.2040106037713436,0.4880204690004467,0.1507185677755397,CCCCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1,2,2.398222603,CCCCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1
4378,0.4394278403105676,0.739479629122846,0.008008867950672,0.3077677915417361,0.3565234211796031,0.0126340903972739,0.0109606189366548,0.0052246875684245,0.3526674999850581,0.3297041652442145,0.038731355634728,1.0,0.460981492267459,0.3572310845817122,0.1594635129772204,0.9499240218525696,0.0,0.6148515818912461,0.0072663924857671,0.0,0.7122058575524461,0.0125062767852494,0.0058676476634694,0.0888535181043874,0.0145070877644708,0.0060459814369954,0.0347353901602437,0.4883122256595342,0.0,CCCCc1ccccc1O,2,2.374641391,CCCCc1ccccc1O
4658,0.574298620189609,0.7399059147051886,0.0062194421900671,0.3061035275539924,0.511801364662368,0.011719501361781,0.0116126682179004,0.0568522323393312,0.3548416258952277,0.3397702643461274,0.0190403006249754,1.0,0.5007647990724393,0.3568527554166478,0.1744545981540484,0.9481030057045772,0.0,0.3804788417729595,0.0056428584256748,0.1388656266505999,0.8536015101436748,0.0292113241563668,0.0211128150701291,0.185244979939737,0.0190096627068851,0.023910046043917,0.0347526597495182,0.4882401956940434,0.1036249758380709,CN1CCN(CCCCOc2ccccc2C=Cc2ccccc2)CC1,2,2.182967621,CN1CCN(CCCCOc2ccccc2C=Cc2ccccc2)CC1
7070,0.6057677557429602,0.7305301655078125,0.021481026940359,0.3464681338917899,0.4118697604212036,0.0235816948864559,0.0109162397489842,0.0325962518976691,0.3490250122672748,0.4200099940286004,9.134120781371808e-05,1.0,0.6475142568860818,0.3572459239150734,0.1934751128207452,0.9500520048461132,0.0,0.4098113526005572,0.0194895925001346,0.0616637058756298,0.8565217885161404,0.0094099417609976,0.0317449365954008,0.0832281087273516,0.0239506741958061,0.0060459814369954,0.034840637989051,0.487950265483009,0.2483517017328722,COC(=O)c1cccc(N=NN(C)C)c1,1,3.538307664,COC(=O)c1cccc(N=NN(C)C)c1
9988,0.4423574658589966,0.9388478627346027,0.0251786456580692,0.2446383821557231,0.4605178558404914,0.0480779788084048,0.0100993698196582,0.0294459814003995,0.3485214110494296,0.4167517967362751,0.0480128361232578,1.0,0.5380545884154228,0.3586389526101823,0.1927782342227932,0.9567697521297428,0.0232326253341827,0.4170957902412118,0.0228444173057236,0.0243809785274503,0.8566113310550943,0.0788445679260838,0.0243878228595272,0.1139042468950995,0.1718941801744906,0.0446091565995328,0.0348460625237167,0.4879103627106831,0.0,C=C1C(=O)OC2CC(C)C3C=CC(=O)C3(C)C(O)C12,1,3.3218965560000004,C=C1C(=O)OC2CC(C)C3C=CC(=O)C3(C)C(O)C12
6890,0.602402319689576,0.7281269570552844,0.0110691027138304,0.228992194224893,0.4460327799499952,0.0,0.2091795420333011,0.0143113477691795,0.352952623874064,0.3363105634204361,9.134120781371808e-05,1.0,0.5923076936986608,0.3574269981698563,0.2443302171799349,0.950700575627799,0.0,0.4637655075550501,0.010042923079686,0.1061117006653696,0.7400909024573807,0.021916218546247,0.0261503891889666,0.1420215849288971,0.0215683802248714,0.012091962873991,0.5908965429496309,0.5251143174426324,0.2122364703151372,CN(C)c1ccc(N=Nc2cccc(Br)c2)cc1,3,1.483102933,CN(C)c1ccc(N=Nc2cccc(Br)c2)cc1
5110,0.5744274737951442,0.7358274924692867,0.025099467527069,0.3241915573038922,0.4113429339382142,0.0237243870493498,0.0109386261968114,0.0237000602608346,0.3472916009501282,0.4000165650167916,0.0197823962175663,1.0,0.6117310944836437,0.3572491774180254,0.190038111946487,0.950057243773162,0.0059863973747327,0.5364119610307091,0.022772579515454,0.0286317194552897,0.8558435855431152,0.0063445084526332,0.0241409844958348,0.0965317691442501,0.017271424783737,0.0069812980203296,0.0348150446850753,0.4879712276233702,0.158705538137248,CCN(C(N)=O)C(=O)Cc1ccccc1,2,1.999884201,CCN(C(N)=O)C(=O)Cc1ccccc1
4066,0.5751638795403784,0.7411780340755914,0.026924523446624,0.1126878136436871,0.4155814588658933,0.0118621935246749,0.1358733846961429,0.0171798908734268,0.3490294561744428,0.3364451022428124,0.057121095990614,1.0,0.6576440327320513,0.3599692489249325,0.186446232505225,0.8450711607037477,0.0,0.549326896779428,0.0345719365672311,0.103946989982919,0.855641979421207,0.0365651943486784,0.0317945945192058,0.1077096829604969,0.0531290427330158,0.0407851464259016,0.1745125502134015,0.4880207435804743,0.242020639372828,CCC(=O)NC1CCc2nc(N)sc2C1,2,1.91330337,CCC(=O)NC1CCc2nc(N)sc2C1
6144,0.9965233349861224,0.9361830024825112,0.0155149547694926,0.1126365144762136,0.4651268508565552,0.056168752374829,0.1358738086185821,0.0111350861614283,0.349101552851014,0.4935442033400045,0.0189540337415817,1.0,0.8508944679644453,0.3572750633426532,0.3267575248476509,0.8450647785744799,0.0225482482903944,0.4210098001794627,0.0242201109893859,0.0,0.9966177126976202,0.0389267228424955,0.0486642133779296,0.0905179338438259,0.0586042165137669,0.0387802403156592,0.2040017931373769,0.4131884288279476,0.0627241986282201,O=C(OCc1ccccc1)c1sc(Cl)nc1C(F)(F)F,3,1.807622785,O=C(OCc1ccccc1)c1sc(Cl)nc1C(F)(F)F
10335,0.5741870568617087,0.7611157114645428,0.0446287535382727,0.1172488541864644,0.4997654053309267,0.0482206709712987,0.1356451979914281,0.0516182279716554,0.3472254806307061,0.4413039154982521,0.0550170130725935,1.0,0.6875079379080924,0.3580407472869056,0.2164700086939346,0.8493890271429266,0.0296458977429559,0.5283060822955065,0.0495788509545446,0.0251673370741379,0.8560077724489051,0.0932516254912574,0.0500809732610823,0.1421516801942001,0.1715436885241941,0.087515610409396,0.1745016996390819,0.4879009124746065,0.157447377659165,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@H]2SC1,3,1.61391889,CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)C3=CCC=CC3)C2SC1
3603,0.4413975658594542,0.7078236168640933,0.0067578534808685,0.3116326248422756,0.2924617834393019,0.0118621935246749,0.006795927569856,0.0059087712177403,0.3491315204871862,0.2867075246895793,0.0584224106444807,1.0,0.4455320945244301,0.3611367535195612,0.103669916082806,0.9687905445935427,0.0,0.5202443019314726,0.0061313553995079,0.0561790697707233,0.8556367204893033,0.0,0.0057334072379797,0.0365114503477506,,0.0,0.0348050275594623,0.4880212260570378,0.0,CCCC(=O)CCC,2,1.485911635,CCCC(=O)CCC
9967,0.5750744212667016,0.938920178638192,0.0410538609236129,0.2569007634542062,0.6154636510203346,0.0482206709712987,0.0122564186291967,0.0639868446653569,0.3488713184948633,0.3898379580405375,0.0083561779174827,1.0,0.5758842117030392,0.3567999766667941,0.2465304193385789,0.9478892289534616,0.0349190169641567,0.4915316965210758,0.0372478942547727,0.1920428578458185,0.8560241926319084,0.1488008190418316,0.0513690119952604,0.7028934636643851,0.4364998088397189,0.1072135647278313,0.034827878667163,0.4879706113959191,0.1151027407144279,CN(C)C(=O)CN1C(=O)C2C3C=C(C(O)(c4ccccc4)c4ccccn4)C(C3=C(c3ccccc3)c3ccccn3)C2C1=O,0,5.004894564,CN(C)C(=O)CN1C(=O)C2C3C=C(C(O)(c4ccccc4)c4ccccn4)C(C3=C(c3ccccc3)c3ccccn3)C2C1=O
11492,0.4422712467964416,0.707832012331043,0.0104119242265286,0.2979800599769239,0.4900444262794623,0.0235816948864559,0.0074766422279138,0.0127756549743119,0.3491183902304517,0.3897542902798042,0.191065126564613,1.0,0.4219174326533594,0.3608992596302675,0.1005285666929684,0.9679072627996134,0.0,0.4102410689678001,0.0094466694204486,0.0280895348853616,0.8565184095300407,0.0,0.0123804570058711,0.0412961679591593,,0.0,0.034839325766005,0.4879541927284496,0.0,CCCCCCCCCCCCCCCCCC(=O)OCCCC,3,1.532191016,CCCCCCCCCCCCCCCCCC(=O)OCCCC
2261,0.5736653848185511,0.9603375526805278,0.0365882143352006,0.0313034959385403,0.4780052423336002,0.0320905086442613,0.1359682710696044,0.013174307200049,0.3457619953336273,0.467132365836765,0.0237335028272848,1.0,0.7143895353339551,0.3572062999629814,0.2574137063032212,0.8455853304506286,0.0142149334958794,0.5690550601416786,0.0452937267649646,0.0706362332470274,0.8550260262707281,0.0659942892850377,0.0437620868767374,0.1594406703870456,0.0421495058829115,0.0592557202829015,0.1745550482906633,0.4879631282444867,0.1144984026477603,Cc1ccc2c(c1)SC(c1ccc(N)cc1)(S(=O)(=O)O)N2,3,1.809439846,Cc1ccc2c(c1)SC(c1ccc(N)cc1)(S(=O)(=O)O)N2
9488,0.4400613614938002,0.705429492179544,0.019671806647004,0.2797511859474261,0.3708690543713454,0.0369876821563288,0.0071668971012094,0.0360852126161127,0.3526115857992085,0.3181423316615353,0.0654776043552378,1.0,0.5048191033865701,0.3608016859671426,0.1143505040082547,0.9673910365615512,0.0060587090966886,0.4977085580005478,0.0178480989924749,0.0,0.8533583273521994,0.0063445084526332,0.0180703851345947,0.0748131023621866,0.0048356959214902,0.0222143542724669,0.0347631106812789,0.4882069955158865,0.0,OCC(O)COC1CCCCC1,2,1.801657272,OCC(O)COC1CCCCC1
5655,0.5740546513170719,0.9370500658714828,0.0264613313802727,0.1166995272422695,0.5140942433409639,0.0480779788084048,0.1356453839327228,0.0446927704848177,0.3472545727383046,0.4269989825252462,0.0920816314379659,1.0,0.6503265905843193,0.3574603106323478,0.2059031748551472,0.8493654382418537,0.0221934390288015,0.3942805898505228,0.0330956699771914,0.0427398707829091,0.8558816717873259,0.0639775792610833,0.0440493445094709,0.165329926160027,0.0377642063739026,0.0982879941782679,0.2040017908416745,0.4879094216400794,0.053312081183602,CC1(C)SCN(C(=O)C2(Oc3ccc(Cl)cc3)CCCCC2)C1C(=O)O,2,1.961310877,CC1(C)SCN(C(=O)C2(Oc3ccc(Cl)cc3)CCCCC2)C1C(=O)O
8426,0.4422868244600979,0.7302599916060729,0.0307844573328846,0.2956953025892443,0.3725370403976996,0.0493562133665489,0.3192039397474364,0.0286122638322067,0.3473245381965998,0.5011030339778926,9.134120781371808e-05,1.0,0.6851781912092504,0.3269200248061693,0.2708289296142969,0.5149272986603398,0.012990660105427,0.5859569061118568,0.0279305328568093,0.0,0.8556589958116296,0.0084593446035109,0.0293722688064268,0.0912074114891395,0.0190096627068851,0.0060459814369954,0.0348423608562969,0.4879328617712871,0.0,O=C(O)c1ccc(B(O)O)cc1,2,1.742832448,O=C(O)c1ccc(B(O)O)cc1
7564,0.5816035690035644,0.7168113119276756,0.0329895682812407,0.1140415285750993,0.4699100246828886,0.012180793724421,0.1358801961315617,0.0488355801989465,0.3472810967030535,0.5173508834824777,0.0182375323608216,1.0,0.7015168217222544,0.3605537091880683,0.180584962336391,0.8450826061355302,0.0048868076169572,0.5241599623544229,0.049162191770981,0.1619664337186267,0.995200947059345,0.0145902112202397,0.0576469414954276,0.074544123013351,0.0095048313534425,0.0243346058708828,0.1745175744060234,0.4852881970256166,0.2954047198401709,CNC(=C[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1,2,2.302167444,CNC(=C[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1
3416,0.4422705287821726,0.729584568835532,0.0227755893822126,0.3487790346951738,0.339655642293069,0.0371303743192227,0.0109136956957088,0.0164210811358595,0.3473602658162273,0.4226548486216134,9.134120781371808e-05,1.0,0.5865663446288144,0.3572536863422469,0.2499457298198269,0.950010429758189,0.0059250464290919,0.5870590272048088,0.0206641403710421,0.0,0.8556587479987915,0.0115556796277628,0.0171561822911967,0.0912074114891395,0.0190096627068851,0.0060459814369954,0.0348400953341411,0.4879409447832717,0.0,O=C(O)c1ccc(O)cc1,2,1.45793724,O=C(O)c1ccc(O)cc1
12279,0.5747643611225512,0.7412983576586286,0.0131435697460361,0.2862356357215131,0.4270339796687542,0.0118621935246749,0.0660663941124105,0.0287491326618273,0.3491464654189569,0.3770785819936398,0.0381721365734523,1.0,0.6893576500583604,0.3582565662347715,0.2435433367727594,0.9549854451891634,0.0,0.5024751453122722,0.0119250731847488,0.0794020542574952,0.8556559232837067,0.0426246965094629,0.031219813313741,0.1225980749011738,0.0573109837035973,0.0466199686175364,0.2040105752886223,0.4880207742215294,0.1604405080283817,CCN(C(=O)c1cc(Cl)nc(Cl)c1)C1CC1,1,3.5214331480000003,CCN(C(=O)c1cc(Cl)nc(Cl)c1)C1CC1
5316,0.5760956119149141,0.7265439714922665,0.0281082365050772,0.1184605046328323,0.4067304488430359,0.0356930943030305,0.1356452178304478,0.0494341159424667,0.3488473191784604,0.4818416447060741,0.0103079165089854,1.0,0.7156339330639077,0.3634514840291691,0.1679104756991292,0.8493750850637717,0.006048062309157,0.4902265453156152,0.0345898960147985,0.0924955588134447,0.8568895555036224,0.0,0.0437446412457218,0.017975128871139,0.011514283189158,0.0,0.1745016963717576,0.4876654701117977,0.2411851324112034,CNC(=O)O/N=C(/C)SCC(=O)N(C)C,0,4.377,CNC(=O)ON=C(C)SCC(=O)N(C)C
9511,0.3460117493378098,0.7668931295220998,0.0,0.288884601117896,0.5203497072884588,0.0,0.0663687256556648,6.257541731269304e-05,0.3542850960439351,0.369168396773098,9.134120781371808e-05,1.0,0.5455848542237022,0.3564505364841057,0.4824699318894357,0.9458079719416522,0.0,0.5996126675907023,0.0,0.0949890471621446,0.6100804806423212,0.0515115962038803,0.0528798815543698,0.2457438469133504,0.3282069125718437,0.0129959522919286,0.2040721476326867,0.7844354504050526,0.0,Clc1cc(Cl)c(Cl)c(-c2cc(Cl)c(-c3cc(Cl)c(Cl)c(Cl)c3)c(Cl)c2Cl)c1,3,1.7326035969999998,Clc1cc(Cl)c(Cl)c(-c2cc(Cl)c(-c3cc(Cl)c(Cl)c(Cl)c3)c(Cl)c2Cl)c1
2507,0.3449269158051926,0.7107926915586079,0.0,0.2896055868724677,0.2677615743295912,0.0,0.0661139964398656,0.011950590455684,0.3524159835821212,0.2894226968419899,9.134120781371808e-05,1.0,0.6057949871804893,0.35940774143063,0.2946054746408446,0.9600906895864242,0.0,0.6675104333348374,0.0,0.047738617101573,0.5750358464442491,0.0,0.0169228650279035,0.0307370380080616,,0.0,0.204019364847919,0.7891156556646686,0.0,ClC/C=C(/Cl)CCl,1,2.852,ClCC=C(Cl)CCl
3476,0.5732557547171224,0.7069649824460097,0.0170589283239969,0.2987752344947667,0.4898935160001327,0.0118621935246749,0.0089727442033555,0.006034055035829,0.3473315219811295,0.3341327176980123,0.1808485512634412,1.0,0.4361602183006738,0.3591371935086059,0.1047787582051646,0.9592939739065884,0.0,0.552888636410424,0.0154774519135791,0.0280895348853616,0.855640140463864,0.0,0.0112374341580331,0.0310890789772308,,0.0,0.0348051827825364,0.4880206429180893,0.0440674649460209,CCCCCCCCC=CCCCCCCCCCCCC(N)=O,2,2.033542125,CCCCCCCCC=CCCCCCCCCCCCC(N)=O
6557,0.4430501119636598,0.9585468623562688,0.0559631029909538,0.0312682648430629,0.5415290180277565,0.095692850426666,0.1357457350965304,0.0504837694133221,0.3487831977086195,0.5317472136849457,0.1041176187821522,0.779098797897358,0.5874385719824754,0.3579691368804428,0.1739308740350199,0.869607529129342,0.0370560308937633,0.5261011617277012,0.0542985937752554,0.0517788028056728,0.855887112133415,0.0981666160878591,0.0537614395154438,0.2607143780484655,0.0996119842591202,0.0762360671098473,0.1650846349461906,0.4879546686193796,0.0,CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COP(=O)(O)O,3,1.860529457,CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COP(=O)(O)O
5944,0.575163091121462,0.7723905199715492,0.0019517409291553,0.3195160086796823,0.419846996572526,0.0,0.0123531714679447,0.0046793881286322,0.3527265510989262,0.3555868424372623,0.0199652727488814,1.0,0.462014138965208,0.3560908960480362,0.2301888684476089,0.9443945144902268,0.0,0.4434483894621589,0.0017708015301449,0.1240270156393959,0.7172652907932853,0.0603834039790976,0.007421131351025,0.1909645587474693,0.0615483608011545,0.0304433453313694,0.0176116336441573,0.5353171962789363,0.093126011812889,CCn1c2ccccc2c2ccccc21,3,1.4946749069999998,CCn1c2ccccc2c2ccccc21
12003,0.574045069963627,0.937958347207346,0.0153486806943922,0.2568034189759273,0.4964398737099345,0.0353011962482369,0.0111108140185421,0.0509344857298033,0.3491400067900761,0.4023994633282777,0.0664126991678798,1.0,0.5186411340249919,0.3571633735555826,0.1485446139303984,0.9496328082030424,0.0053748415262029,0.4140968232156081,0.0139257556437563,0.0286317194552897,0.856540401074433,0.0279524919162462,0.0262007944224181,0.1120329326507083,0.0072535438822354,0.0341882144868094,0.0348414132846082,0.4879391627620557,0.0548603331458308,CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1,1,3.346968115,CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1
1634,0.5742275725438797,0.9390524671546976,0.0297986896019319,0.2515269742323112,0.4256128966142165,0.0355865805740247,0.0093004817088242,0.0181022980909506,0.3489078955945563,0.4151689011886856,0.0402155468199098,1.0,0.6233872050222783,0.3588088512626099,0.1724180366497342,0.9576630088858628,0.023088001890271,0.5542768193755379,0.0270361523679531,0.0,0.8560122222637611,0.0181218493140371,0.0307235709178002,0.0545247095294024,0.0387730376799495,0.0034008645583099,0.0348248179220511,0.4879709926482026,0.1548099756474008,CC=CC(C)C1(CC)C(=O)NC(=O)NC1=O,0,4.049721822,CC=CC(C)C1(CC)C(=O)NC(=O)NC1=O
10613,0.595904256698059,0.9378702037765624,0.0295374017696312,0.0208923694969341,0.4635843371761254,0.0341039619379535,0.1429084432686356,0.0299231137551551,0.349011871297149,0.4875200576887668,0.039656327758634,0.8738821967694397,0.7367918997470235,0.3591683098432078,0.1768486437415669,0.8270248275751163,0.0121111973217783,0.3864126119989298,0.0418491047215387,0.0572634389105794,0.8557654318571972,0.0166750357136659,0.0588999188790983,0.0312017366365502,0.0349164124699611,0.0031415841091483,0.1748346422017134,0.4879953031423567,0.1893552799884196,CCOP(=S)(NC(C)C)Oc1cnn(C)c(=O)c1OC,0,4.744,CCOP(=S)(NC(C)C)Oc1cnn(C)c(=O)c1OC
7425,0.5740474316610229,0.7545680241782079,0.0049367564678635,0.2288450059965919,0.5099019001477068,0.011719501361781,0.2091795911913508,0.0138657597339222,0.3526825545436176,0.3432564356353498,0.0184810815636996,1.0,0.5419822689631799,0.3568940192185627,0.2475518691959677,0.9482090438111136,0.0,0.3750942960490414,0.0044790862233077,0.0730797142450294,0.8535881365725829,0.0411953956780074,0.0198788684228433,0.3660269761556876,0.1192486314362752,0.0252880485976612,0.5908965438548198,0.4882211504436196,0.0575559295824074,COc1ccc2c(c1)CCN(c1ccccc1)C2c1ccccc1Br,2,2.595839994,COc1ccc2c(c1)CCN(c1ccccc1)C2c1ccccc1Br
3002,0.5737641803268805,0.7042521414019701,0.0335517330113422,0.2833303466439918,0.3660883733957653,0.0379022711918217,0.0050843850723728,0.0615409018310899,0.3524254231748899,0.278010625942215,0.0090982735100735,1.0,0.5941582920694642,0.3626246114376808,0.0986200888959441,0.976354109769643,0.0060587090966886,0.6640039846325564,0.0304412636267308,0.1145268778211588,0.711466018912373,0.0,0.030154495392517,0.0338304877830428,,0.0,0.0347537627686273,0.4882608343899711,0.2039073204714276,OCCNCC(O)CNCCO,3,1.3936531840000002,OCCNCC(O)CNCCO
4568,0.5737678103384674,0.9349755517500064,0.0291969358063302,0.2695883259735164,0.5040899015038091,0.0369876821563288,0.011195941866401,0.0297892007128871,0.3524395392480093,0.3590508084670529,0.057578520708199,1.0,0.5571756917036425,0.35721180500811,0.1684731417737555,0.94987207390587,0.0060587090966886,0.3750809799392544,0.0264901851619044,0.0814948914008186,0.8535882140548928,0.0240253841266042,0.0313531687449618,0.2188067002970913,0.0601980321964131,0.0112819549522427,0.0347657474555633,0.4881915541962407,0.0999235847409641,COc1ccc(CNc2cc(C(O)CNC(C)(C)C)ccc2O)cc1,2,2.269960765,COc1ccc(CNc2cc(C(O)CNC(C)(C)C)ccc2O)cc1
7103,0.5740564524065912,0.7364677451183432,0.0080405392030721,0.3577554423020544,0.3726075172317473,0.0118621935246749,0.0106844212013852,0.006034055035829,0.3418287533348272,0.3402706408165424,0.0103079165089854,1.0,0.5551944706760158,0.3574507977212225,0.2063352422725061,0.9510916922167456,0.0,0.5202843281468765,0.0072951276018749,0.0822938983471596,0.8556507146953782,0.0051802694592421,0.0127567485782995,0.064841172515822,0.0072535438822354,0.0069812980203296,0.0348051401500904,0.4880208314826084,0.1114247476290328,C=CN(C(C)=O)c1ccccc1,2,1.816440707,C=CN(C(C)=O)c1ccccc1
10196,0.5742219347648552,0.7597855483217455,0.0166313664165957,0.3194335881593946,0.5392051505253188,0.0353011962482369,0.0121719246178714,0.0688688364473709,0.3491191718204963,0.3797279931162028,0.0409576424125007,1.0,0.5368791118242829,0.3566939978091226,0.1706130384851973,0.9473206469284092,0.0,0.3808906610511353,0.0150895278461234,0.1059409365694615,0.8556789086821812,0.0653874258907206,0.0336161986819365,0.2977225274501018,0.1383066452503839,0.0289566618602946,0.0348091284682669,0.4880037901028867,0.0879745141137655,CCN(CC)CCOc1ccc2c(c1)C(=O)c1cc(OCCN(CC)CC)ccc1-2,2,2.682934924,CCN(CC)CCOc1ccc2c(c1)C(=O)c1cc(OCCN(CC)CC)ccc1-2
9609,0.5750332022099822,0.9376375110769068,0.0165561471921455,0.0148196368493972,0.3515451477567154,0.0238263206853601,0.1437413933588158,0.0380510504070612,0.350357596854632,0.33111708145745,9.134120781371808e-05,0.9208092750758804,0.7694155736888443,0.3637131406769264,0.1871291631150851,0.8230084258940035,0.0054260711863822,0.5161681982591073,0.0391587794759432,0.061935490103266,0.853134278603205,0.0,0.0371487114558748,0.0129087470659252,,0.0,0.1749161367878443,0.4882266861622208,0.1045528144213304,C/N=C(\O)CSP(C)(=S)OC,0,4.328917551,CN=C(O)CSP(C)(=S)OC
5148,0.440203882116521,0.7403088121162432,0.00730814149132,0.3312076059640411,0.4562907832363608,0.023439002723562,0.0113373210364766,0.0072497633910528,0.3523635578980965,0.3829011034631101,0.0200569444038362,1.0,0.4866216358615258,0.3570523880294225,0.2078072262277355,0.9490407387536208,0.0,0.378842303343159,0.0066306280418814,0.0,0.8538135778965303,0.0190335253578997,0.0131558522187708,0.1768412229773511,0.0316580526978606,0.0122172715355769,0.0347656331853482,0.4881779069559493,0.0,C/C=C/c1ccc(OCc2ccccc2)c(OC)c1,2,1.715,CC=Cc1ccc(OCc2ccccc2)c(OC)c1
12066,0.5815846342277837,0.7459595241428086,0.0264969615392228,0.2967228153377073,0.3731696460369978,0.012180793724421,0.0660272083478179,0.0050394769050991,0.32535903843523,0.4455433838474049,9.134120781371808e-05,1.0,0.7844829475957367,0.3572187284612647,0.3638349736751594,0.9498854496301582,0.0048868076169572,0.5139396490440908,0.024040516513712,0.0265388823119662,0.9952008856487392,0.01366484520812,0.0296352295177298,0.0912074114891395,0.0239506741958061,0.0052359735152472,0.2040017831598607,0.4852884188219781,0.1950723177272297,N#Cc1ccc(Cl)c([N+](=O)[O-])c1,2,1.949666039,N#Cc1ccc(Cl)c([N+](=O)[O-])c1
252,0.9956564766113256,0.7400671057806356,0.0353411587719471,0.3302566755643425,0.4894932895292839,0.0344440473825803,0.0109420975790505,0.0179391681201931,0.3417644529226538,0.4644874789615508,0.0097486974477096,1.0,0.6760045986333648,0.3572656818907807,0.2204274099134852,0.9501411274138492,0.006048062309157,0.4338482863088653,0.0320647976868231,0.0286317194552897,0.9951927583135616,0.0269472813222968,0.044389241250683,0.1734519878625785,0.0524684198321776,0.0101017490821426,0.0608287835159094,0.4132595246608456,0.2143449573700605,C=CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N,2,2.487311394,C=CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N
3253,0.574341509193997,0.7582689506803193,0.0233892198974643,0.1158368863548775,0.4987068122839451,0.0471633897729119,0.1357764143356437,0.0737407257297369,0.3489075419236548,0.467299681825924,0.0553326829309913,1.0,0.6545218376676871,0.3592243424261357,0.1746288673704263,0.8478531338842229,0.0118500928581839,0.414789928773577,0.0393958441838328,0.0572634389105794,0.8568501179934795,0.0474489790998501,0.0528831901161978,0.1089206472563628,0.1030772129280327,0.0831313059326401,0.1745148627942928,0.4878636643704119,0.1115082746241456,CCCOC(=O)C(C(=O)OCCC)=C1SC2C(S1)N(C)CCN2C,2,2.573484291,CCCOC(=O)C(C(=O)OCCC)=C1SC2C(S1)N(C)CCN2C
1481,0.5736020377067839,0.751799791478407,0.004762564579663,0.2946229935746602,0.4147484810607846,0.0,0.0660691469907019,6.257541731269304e-05,0.3545202965712821,0.3429609381442207,9.134120781371808e-05,1.0,0.5924837651085177,0.3574242214458998,0.2996271612164987,0.9507496585729672,0.0,0.6028033855932255,0.0043210430847147,0.024880933399369,0.6039746565397798,0.0225375006214616,0.0185912916467744,0.1380143941760513,0.0479013483916122,0.0122172715355769,0.204010574188718,0.5356918517479403,0.0855571884128486,Clc1cccc(Cl)c1Nc1ccccc1,3,1.501729139,Clc1cccc(Cl)c1Nc1ccccc1
12871,0.5742268537677468,0.9402081161007054,0.0129772956709356,0.2507317754152064,0.5293278408713057,0.0235816948864559,0.0116096461577198,0.0623781239225903,0.3491771311218091,0.361850509213499,0.0277726847409654,1.0,0.5275301678692851,0.3568882240693313,0.1832526596254219,0.94828611403867,0.0053748415262029,0.4959842468875511,0.0117742138251827,0.1404162792239953,0.8556682353017208,0.0624246073179287,0.0272483657290895,0.2720226396352279,0.0435212632934126,0.0519370774277837,0.0348069071150877,0.4880099453180522,0.0982885917956818,CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O,1,3.161443735,CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O
6750,0.5769659629609329,0.9349760963429784,0.0210811773788079,0.2646496894638351,0.3667745467049931,0.0243535917590549,0.0071590183287635,0.0237359124912607,0.3252475117675782,0.3103679085454889,0.0669617955404196,1.0,0.5491201446503857,0.3607848447841111,0.1246465305128213,0.9672095765074228,0.0055595223406923,0.4950277598731369,0.0191268116592733,0.0280895348853616,0.8533582406831954,0.0,0.0177433101201463,0.0233287394257254,,0.0,0.0347567556727232,0.4882142507525816,0.0888752016395199,CC(CC(C)(C)O)OCCC#N,2,1.728455241,CC(CC(C)(C)O)OCCC#N
10119,0.440943020742776,0.5177316847876156,0.0299332924246323,0.2986131037902303,0.5414268379817798,0.0829510985679601,0.007241403799435,0.0920490633972141,0.3524254231372971,0.3060768083667127,0.1145271933033751,1.0,0.4861009443916261,0.3609690765759241,0.1054459537605027,0.9682519912727596,0.0,0.4938859479706163,0.0271582766114114,0.0289035036829259,0.8540431917832074,0.0,0.0454045126804365,,,0.0,0.0348091683307877,0.4881878688954986,0.0,CCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCO,2,2.521029683,CCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCO
172,0.5742527306466123,0.7667350863543015,0.0474158237494803,0.2862796683909387,0.6427723514890541,0.0850656609647336,0.0660281982664643,0.0906403417307318,0.3472509439072911,0.4428640243772759,0.0184810815636996,1.0,0.5849760186906761,0.3556993694920123,0.237340852030863,0.9424529659936048,0.0118500928581839,0.4177937193399466,0.0430200607029327,0.2418984304945138,0.8566136276462529,0.0744646941188391,0.0634296760278474,0.0,0.2912788024158495,0.0438559691907789,0.20400179953141,0.4878636100000068,0.0521124953101501,O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)OCCOCCN3CCN(C(c4ccccc4)c4ccc(Cl)cc4)CC3)cc3ccccc23)c1O,2,2.631765557,O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)OCCOCCN3CCN(C(c4ccccc4)c4ccc(Cl)cc4)CC3)cc3ccccc23)c1O
7410,0.9966816824937256,0.9361524147486352,0.0113541439854312,0.2285319453889207,0.4386921848738424,0.0543117624806218,0.209216181321159,0.0101390340728975,0.352995943798975,0.5016534483667769,0.009205005846731,1.0,0.767437038309875,0.3573451915234228,0.4384763230767873,0.9499701470616084,0.0333752587216819,0.580199045059498,0.0103015391246565,0.0,0.9967197202465582,0.0534290731485759,0.0539079585017937,,0.1578272880352551,0.012526341759891,0.5909052761832208,0.4131091531627603,0.1507269510614239,Fc1c(Br)c(F)c2nc(C(F)(F)F)[nH]c2c1Br,0,4.720299934,Fc1c(Br)c(F)c2nc(C(F)(F)F)[nH]c2c1Br
13016,0.5743201593956171,0.7692319161157231,0.0317979374096874,0.2810204520373103,0.6346764939487007,0.0937560108942482,0.0124461614074738,0.0877601471621615,0.3524439445559324,0.4157220510103617,0.0558197813367473,1.0,0.5611764779659499,0.3563250946067459,0.1967660853314477,0.9454993910372528,0.0,0.3761292143237317,0.0288500565722598,0.1853429908269567,0.8548894145207133,0.095640666545887,0.065817706644929,0.615161511857803,0.4898785810616389,0.0371336181879697,0.0348259227528503,0.4881693286332407,0.0530704396831827,COc1cc(C[C@H]2c3cc(OC)c(OC)cc3CCN2C)c(Oc2cc3c(cc2OC)-c2c(OC)c(OC)cc4c2[C@H](C3)N(C)CC4)cc1OC,2,2.667042436,COc1cc(CC2c3cc(OC)c(OC)cc3CCN2C)c(Oc2cc3c(cc2OC)-c2c(OC)c(OC)cc4c2C(C3)N(C)CC4)cc1OC
1425,0.5772204032685255,0.9398543115955434,0.0341218155545438,0.0316699540838305,0.403744731896981,0.0320171391854806,0.1359206658525403,0.0137847942049751,0.3458066818018736,0.4129855552036906,0.0085801761209257,1.0,0.7678982965108044,0.3568586119745918,0.2590787688777609,0.8463879638547699,0.0099489743934044,0.4461065733601665,0.0339684991289667,0.0235634225427433,0.8572854074042787,0.0335491332365433,0.0374434620918459,0.0927653101892381,0.0345428495674741,0.015294100859141,0.1745509653005003,0.486898572373466,0.1666804253080142,NS(=O)(=O)Cc1noc2ccccc12,2,2.026646237,NS(=O)(=O)Cc1noc2ccccc12
9471,0.4426062175974357,0.7580496877328653,0.0208238484530572,0.1164035026202198,0.4451468249499711,0.0471633897729119,0.1357762367779474,0.0361029021648917,0.3489075134551748,0.4668911457841991,0.0589715070170204,1.0,0.6282454092083,0.3592242543988332,0.1924691554003403,0.8478566408476004,0.0118500928581839,0.4155619791162467,0.0370682997790987,0.0503346741482759,0.856880901406279,0.0084593446035109,0.0379604311907491,0.0398385064580387,0.0914715244990781,0.0408103746997196,0.1745148561186616,0.4878636554293254,0.0,CC(C)OC(=O)C(C(=O)OC(C)C)=C1SCCS1,2,2.387458624,CC(C)OC(=O)C(C(=O)OC(C)C)=C1SCCS1
656,0.9965974967152424,0.9349808905978294,0.0061758942180169,0.2685884839257203,0.5075801948328929,0.0434494099844974,0.1358648050307431,0.0303547549504113,0.3490926227327509,0.4641685559229586,0.009205005846731,1.0,0.74230969906046,0.3569944020481001,0.3075685956116444,0.845271198075186,0.0184008254429686,0.511971687412319,0.0171297210897792,0.0706502983327036,0.9966645769946912,0.027264147041459,0.0488209100605054,0.2632053926749831,0.1230109969378057,0.0112819549522427,0.2040017908427538,0.4131276719861336,0.1074483598212311,Fc1ccccc1C1=NCC(=S)N(CC(F)(F)F)c2ccc(Cl)cc21,3,1.712426325,Fc1ccccc1C1=NCC(=S)N(CC(F)(F)F)c2ccc(Cl)cc21
11589,0.5828560069399809,0.7086296619501361,0.041465587204814,0.2885157011682333,0.3507691524222135,0.0491070845535197,0.0052930854954097,0.0231957560575842,0.3468281540980173,0.3899749234915203,0.0193148488112453,1.0,0.7269286170951027,0.3624548844143184,0.1918662779025413,0.9753365262848072,0.0227144145076511,0.5576611081221361,0.0376214507641744,0.0,0.9953599198552996,0.0,0.0483913172814158,0.0129087470659252,,0.0,0.0350398322077252,0.4847038683182387,0.2251609516073353,CC(CO[N+](=O)[O-])O[N+](=O)[O-],1,2.822400862,CC(CO[N+](=O)[O-])O[N+](=O)[O-]
6223,0.4400681648727924,0.7037156571316141,0.019671806647004,0.2887853414839142,0.3131462271604935,0.0369876821563288,0.0054174200378914,0.0360852126161127,0.3524212595796746,0.2936237990582223,0.0385383564146769,1.0,0.5163176436732908,0.362431201619052,0.0997079133264545,0.9751345848705154,0.0121174181933772,0.5003081616848053,0.0178480989924749,0.0,0.8532395631895312,0.0,0.0176592015653123,0.0298114743736508,0.0036267719411177,0.0,0.034763230063126,0.4882057942779246,0.0,CC(O)COCC(C)O,3,1.127628177,CC(O)COCC(C)O
6381,0.4410102112772094,0.7116972951033536,0.0109622122369801,0.0599301094321408,0.5087805213636382,0.0335766908642588,0.1355710395409258,0.0134201716986649,0.3524254231333004,0.4064864809167771,0.1254858641971377,1.0,0.4943625269098676,0.3574632362031125,0.1321271651596281,0.8720939737149543,0.0085386108424209,0.4474226131690693,0.0148273199116395,0.0,0.854117311879042,0.0063445084526332,0.0278711305027531,0.0994887453854558,0.0029014175528941,0.0069812980203296,0.1650565702888095,0.4882694605006777,0.0,CCCCCCCCOP(OCC(CC)CCCC)Oc1ccccc1,3,1.7375617840000002,CCCCCCCCOP(OCC(CC)CCCC)Oc1ccccc1
6174,0.5815796942915006,0.740092238613756,0.0273797976998752,0.2969267824164587,0.3572010455893621,0.012180793724421,0.0660271828870775,0.0050394769050991,0.3473402041269312,0.4302122120402411,9.134120781371808e-05,1.0,0.8008122388292049,0.3574201027766335,0.2877874856139376,0.950839555131643,0.0048868076169572,0.5244755801839305,0.0248415078752177,0.0530777646239325,0.9952007691858206,0.0154168328399009,0.0296474890238665,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.2040017827745633,0.4852884252085758,0.213897827352887,Nc1cc([N+](=O)[O-])ccc1Cl,2,1.932692765,Nc1cc([N+](=O)[O-])ccc1Cl
11243,0.4411008822759501,0.937860986451109,0.0109622122369801,0.0212425949159078,0.3824259232625274,0.0335766908642588,0.1429065641372791,0.0206073596724051,0.3513570937901996,0.4281875489036038,0.0579548632381597,0.888205271520622,0.6153880543481898,0.3613184750116122,0.1319277819668228,0.8269886210892426,0.006668792743928,0.5322855697478845,0.0249959591242973,0.0622072743309023,0.8540016819228874,0.0,0.0318439540065673,0.0213118718430335,,0.0,0.1748346598766315,0.4882527948602911,0.0,CCCCC(C)OP(=S)(OC)OC,2,2.4795810680000003,CCCCC(C)OP(=S)(OC)OC
6126,0.4394216347948529,0.7051132433253063,0.008008867950672,0.2754330881682033,0.3145321247483803,0.0126340903972739,0.0072248192561332,0.0119034857091006,0.3524256740174371,0.2393359162868672,0.0584224106444807,1.0,0.4232143842294713,0.3607702627088314,0.0844717834748789,0.9672573716486512,0.0,0.6952240345937601,0.0072663924857671,0.0289035036829259,0.7110143601121208,0.0,0.0056884112791859,0.0451049125951579,,0.0,0.0347353013829561,0.4883122883759048,0.0,CCCCC(CC)CO,2,1.688040487,CCCCC(CC)CO
4557,0.5769774235115002,0.7496047772966825,0.0247669193768681,0.2764323445839128,0.5083060775000487,0.0353011962482369,0.0112514851203338,0.0374516056303624,0.3252483014422992,0.3830160902078276,0.0673376712917858,1.0,0.564572413209756,0.3570031392587791,0.1806546037734086,0.9488092233103526,0.0,0.3803577799244837,0.0224708607963218,0.1657634960569036,0.8556712203651904,0.0416051847084648,0.0324005915037996,0.2933983472688267,0.1111554186966861,0.0196708169931297,0.0348091651932814,0.4880039354714947,0.0999159803201834,CCOc1cc2c(cc1OCC)C1CC(=O)C(CCC#N)CN1CC2,2,2.642488617,CCOc1cc2c(cc1OCC)C1CC(=O)C(CCC#N)CN1CC2
9117,0.1224059884417303,0.7033551402354553,0.0,0.213826946317645,0.3126549543831511,0.0,0.4200407793998548,0.0040299320726861,0.3524240461507875,0.2066707380658168,0.0736880326944503,1.0,0.430517944538309,0.3611415413505463,0.1256280412975388,0.8654042247871968,0.0,0.7265023061491452,0.0,0.0171693327578934,0.429129414210243,0.0,0.0056115491765071,0.0247752386431558,,0.0,0.9999563729807714,0.7920442929260509,0.0,CCCCCCC(C)I,3,1.466628951,CCCCCCC(C)I
12584,0.5755035832419548,0.7375610645401802,0.0133098438211366,0.2893011538782872,0.4546508202784767,0.011719501361781,0.0109498754610061,0.0258725069857828,0.3524254259828625,0.3349347249362763,0.0586969588307505,1.0,0.5102415270280364,0.3572462383728995,0.1412835145646478,0.9500429827248336,0.0,0.5067768853702326,0.0120759325443149,0.0861669425935053,0.8533599936280138,0.0051802694592421,0.0199158509162388,0.1356572124020161,0.0345428495674741,0.0069812980203296,0.0347526001140167,0.488240274974536,0.1320741196659413,CCC/N=C(\NCCC)C(OCC)c1ccccc1,1,3.44123526,CCCN=C(NCCC)C(OCC)c1ccccc1
7533,0.576584063482467,0.7636908209325823,0.0277202636631762,0.3287927967517484,0.4008897247620443,0.0,0.0091034968026286,0.0092962008399518,0.3472031268147527,0.4518160530653266,0.0199652727488814,1.0,0.6493562355770981,0.3588836958838448,0.1795809852633806,0.9580786716263072,0.0111656055526925,0.4782388265230073,0.0251504103733768,0.0860024547050709,0.8559101000661075,0.0187708746906008,0.0316726749966253,0.0535255852675261,0.0326348087563877,0.0031415841091483,0.034815539168389,0.4879707589787145,0.2689917961588548,C=C(C)Cn1c(N)cc(=O)n(C)c1=O,2,2.097404159,C=C(C)Cn1c(N)cc(=O)n(C)c1=O
12790,0.5765224917881626,0.7530739924933156,0.0275698252142758,0.2563838606738483,0.5283977228317359,0.0237243870493498,0.0088916577054793,0.0716844622582087,0.3489249389729392,0.369397870111936,0.0474637397507181,1.0,0.5861988748028684,0.36013998156117,0.1765428020603139,0.964080417354372,0.0,0.5014801662318402,0.0250139185718647,0.1973779679135139,0.8558467234346281,0.1260794131324678,0.0477280261123641,0.2294273675922493,0.1062878942079352,0.1197923475498148,0.0348150627385953,0.4879716182367959,0.2404592760519669,O=C1C2C3CCC(C3)C2C(=O)N1CCCCN1CCN(c2ncccn2)CC1,2,2.812908827,O=C1C2C3CCC(C3)C2C(=O)N1CCCCN1CCN(c2ncccn2)CC1
8893,0.9965225531627666,0.9361492698517916,0.0,0.275383749859821,0.3729213191785103,0.032587057488373,0.0660853699926024,6.257541731269304e-05,0.3531230807951354,0.4645480153891956,0.009205005846731,1.0,0.7129141427478298,0.3572682664583496,0.3693589306029578,0.9498864638432556,0.0116527067245972,0.6348517606094315,0.0,0.0,0.99661566680833,0.0149541498338411,0.0284602655666113,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.2040106006465237,0.413188804024148,0.0,FC(F)(F)c1ccc(Cl)c(Cl)c1,2,2.27174264,FC(F)(F)c1ccc(Cl)c(Cl)c1
8949,0.4422700829438009,0.7265257294799322,0.0104119242265286,0.2899756935497835,0.4096665631561611,0.0235816948864559,0.0111605266239692,0.0127756549743119,0.3490545326775946,0.3928730873868418,0.0205244918101572,1.0,0.4962090272786476,0.3570792321926138,0.1838293361736334,0.9492275226766436,0.0,0.4151034977104166,0.0094466694204486,0.0,0.8565200218424937,0.0063445084526332,0.0123086056808809,0.0839007953946296,0.0140064392381388,0.0069812980203296,0.0348392848470287,0.4879543236720071,0.0,CC(C)C(=O)OCC=Cc1ccccc1,3,1.435141199,CC(C)C(=O)OCC=Cc1ccccc1
3447,0.5749499042111601,0.7307617162063449,0.0344266513588946,0.3225055509437171,0.357177034134059,0.0489925678438977,0.0093304577217221,0.0283545032942379,0.3472814921535825,0.4285438191596231,0.0095658209163945,1.0,0.703391557233719,0.3586656669571773,0.262244362151758,0.9568930585356832,0.0176424449838034,0.5565830425828828,0.0312350712092095,0.0265811120099755,0.855833894072359,0.0154168328399009,0.0295463566055282,0.0659836393778577,0.0426752498792811,0.0049672806229499,0.0348451982169459,0.4879096193374665,0.1121892880783155,O=C1C=C(C(=O)O)CC(O)=N1,2,1.68548702,O=C1C=C(C(=O)O)CC(O)=N1
3460,0.5734057096513314,0.942316938254124,0.0341178566479938,0.0308263682556305,0.4374658440910969,0.0208265225705754,0.1359643797529487,0.0085720004606992,0.3468936184278733,0.4047064713190909,0.0145387629168595,1.0,0.6831856935232908,0.3574414847363878,0.2453449096945294,0.8450166615019353,0.0097643157379881,0.5281588024485231,0.0339649072394532,0.0497618667987381,0.8550210352875024,0.0219780219780219,0.0307712036001176,0.1595779029699106,0.0222338363809502,0.012091962873991,0.1745494780420182,0.4879908146019369,0.1293497589211057,Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1,2,2.3949889630000003,Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
5350,0.5754775011556632,0.9378635875676644,0.0306973613887844,0.0157048652836992,0.4694746104892073,0.0700462621328837,0.1437062633778051,0.0705468048254358,0.3488890632456812,0.3885336693537504,0.0173125602369157,0.8764623251361672,0.7562592148086313,0.3619244953016141,0.1753011293413309,0.8234989645009966,0.0167257177432026,0.52175536328541,0.0519890088180887,0.1238709802065321,0.8560593003916294,0.0,0.0695536185910276,0.0307370380080616,0.0239506741958061,0.0,0.1749161584120182,0.4876759413517562,0.1216283500792612,CON(C)C(=O)CC(SP(=S)(OC)OC)C(=O)N(C)OC,0,4.410649516,CON(C)C(=O)CC(SP(=S)(OC)OC)C(=O)N(C)OC
652,0.5741481738688055,0.7482027142749611,0.0184524634296007,0.3332491906974316,0.4679350441258146,0.0354438884111308,0.0113912457767293,0.0256834351528663,0.3488937106124294,0.4121031292008665,9.134120781371808e-05,1.0,0.5857569288241865,0.357010832127652,0.2561897589274761,0.9488410767290923,0.0,0.3940446108002128,0.0167417970223235,0.079509350596697,0.8558578739671882,0.0329920034203196,0.0256859629504521,0.2147394109108852,0.0794975898013985,0.0157296693481213,0.0348180385162728,0.4879711635375642,0.0666995910755287,CN1C(=O)COc2cc(C(=O)c3ccccc3)ccc21,2,1.882904918,CN1C(=O)COc2cc(C(=O)c3ccccc3)ccc21
1202,0.5959609899297591,0.9361309443248282,0.0201666699657554,0.2529773628646475,0.465732319340211,0.0126340903972739,0.0660273945404561,0.0263202709174498,0.3530414041449,0.3463985873587853,0.0581377397694748,1.0,0.6145327327513312,0.3572434713901395,0.1907979204698786,0.9499067561348908,0.0060587090966886,0.502928568855219,0.0182970851816597,0.0219728006738215,0.7338583855693592,0.021916218546247,0.0323037300661366,0.137257343090867,0.0305022958324329,0.0097925391037095,0.2040017861445486,0.4883120750444322,0.1940917554771662,CC(C)(C)C(O)C(Cc1ccc(Cl)cc1)n1cncn1,2,2.354105483,CC(C)(C)C(O)C(Cc1ccc(Cl)cc1)n1cncn1
1193,0.4414133298098919,0.9580238133872911,0.0147667214315406,0.2386447417584758,0.4957337175316877,0.0244962839219488,0.0117734540938374,0.0167329018434002,0.3253900334785269,0.3230791709427218,0.1045851661884732,1.0,0.4618816805743482,0.3564398453221188,0.1674861216809923,0.9460808664854108,0.0055595223406923,0.526119119405984,0.013397747885275,0.0517788028056728,0.8556395582137084,0.0994310310511426,0.0117420371092579,0.227663469323764,0.056942298091203,0.0781577051942868,0.0348063344418564,0.4880126035350619,0.0,C#CC1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C,2,1.950716655,C#CC1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C
6186,0.4401090534430572,0.7399226791110344,0.011662938696332,0.3383352653214006,0.3402484215766753,0.0243535917590549,0.0109658357380686,0.0124118755421647,0.3526572700077234,0.3806724353531825,0.0103079165089854,1.0,0.5303441805156587,0.3572057405178044,0.1854275736169537,0.9497728948362792,0.0,0.3803512411186691,0.0105817065067078,0.0,0.8535889937633094,0.0161929921688284,0.0120875309674325,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.034761280254832,0.4881968785063285,0.0,COc1cc(C)ccc1O,2,2.271169465,COc1cc(C)ccc1O
9230,0.5815762628748933,0.7551368860907923,0.0398543122389595,0.3257330122067134,0.4657311647291599,0.0493111680436438,0.0115138565101601,0.0212098970077504,0.3472594937153226,0.489144515726054,0.0103079165089854,1.0,0.636235344787579,0.3569046916007624,0.2639515360922138,0.948316690515164,0.0276861561347882,0.525960997697899,0.0361595517321886,0.0752163799708483,0.9952014478709365,0.0269632524647799,0.0357115183642121,0.1940346043448172,0.1073603130652361,0.0105804675147421,0.0349616338697617,0.4852853837485439,0.0630042332582472,Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1,2,1.89248259,Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1
53,0.4394257056865187,0.936553358247412,0.008008867950672,0.2525466525710647,0.3577225813150586,0.0126340903972739,0.0097349045069149,0.0108867060429725,0.3528743365849413,0.2667650368071875,0.0674293429467406,1.0,0.4381044047802315,0.3583881868561938,0.1178610781917557,0.9556171950403636,0.0055595223406923,0.610516591850323,0.0072663924857671,0.0,0.7121631493975106,0.0163520205682701,0.0058135495014967,0.0554854058182344,0.0036267719411177,0.0111071771362334,0.0347353641227551,0.4883122738079092,0.0,CC1=CCC(O)(C(C)C)CC1,2,1.7410755880000002,CC1=CCC(O)(C(C)C)CC1
2825,0.5815730699856256,0.7098798871475561,0.0274906470832755,0.3277967259657489,0.2930087862351803,0.035762488610877,0.0037204572293686,0.0248769426380318,0.3472862255560933,0.574060745394957,9.134120781371808e-05,1.0,0.7116562313364259,0.3638204191224656,0.1915430864476424,0.9815741752968622,0.0173080849643097,0.4122309124366408,0.0249420807815951,0.0215382898916648,0.9952004433011572,0.0,0.0295042101894177,0.0129087470659252,,0.0,0.0349615317822785,0.4852863472645169,0.1540885711123811,COC(=O)C[N+](=O)[O-],2,1.499482887,COC(=O)C[N+](=O)[O-]
11490,0.4404296955825819,0.5111352619379916,0.0189710801876521,0.3213238680177082,0.3490461679268912,0.047792594482617,0.003769344232921,0.0524846643862214,0.3524254231748892,0.295851381605615,9.134120781371808e-05,1.0,0.5301197351438173,0.3639814351830636,0.1062285366563484,0.9825346666136286,0.0,0.4903672371773359,0.0172123345485892,0.0311036371654511,0.8535602644810887,0.0,0.0249127680978218,,,0.0,0.0347802731400319,0.4881766155871418,0.0,COCCOCCOCCO,3,1.21533237,COCCOCCOCCO
8128,0.4422963151884518,0.7281690788373052,0.0153724341336922,0.2838973578283617,0.339102143638437,0.0353011962482369,0.0091134968223109,0.0256248614226001,0.3470697620828254,0.4125019834036103,0.0193148488112453,1.0,0.5613946465558491,0.358862954020631,0.1715257560123819,0.9578429916754336,0.0,0.4176455430694766,0.0139473069808372,0.0243809785274503,0.8565397823261368,0.0115556796277628,0.018465679926833,0.034874270678358,0.0190096627068851,0.0052359735152472,0.0348413539193598,0.487939486206504,0.0,C=C(C)C(=O)OCC1CO1,1,2.485306132,C=C(C)C(=O)OCC1CO1
836,0.5760728137330935,0.936153938330808,0.0200676973020051,0.1187234398666736,0.3959260500626995,0.0238309007783555,0.1356640920011008,0.0312597208843971,0.3489872861723024,0.481761991841182,0.0307410671113289,1.0,0.6382518994382312,0.3600245464673298,0.1423821211008811,0.8490510480880021,0.006048062309157,0.5407461852479941,0.0272947684129235,0.0796884579322641,0.8568393518375339,0.0,0.0311837741407856,0.0129087470659252,0.0048356959214902,0.0,0.1745026052851928,0.4876759025976169,0.1711295763377834,CNC(=O)ON=C(CSC)C(C)(C)C,0,4.409678575,CNC(=O)ON=C(CSC)C(C)(C)C
8662,0.4422925638836847,0.7069564899053765,0.0104119242265286,0.2996678775841215,0.238286411496581,0.0235816948864559,0.0660244198133177,0.012228949968717,0.3473440797742157,0.4621082487525011,0.0103079165089854,1.0,0.6975044420971118,0.3637457214529527,0.2030390398949412,0.9816926399082028,0.0053882380972159,0.42424037665801,0.0094466694204486,0.0507512939755475,0.8565163907251367,0.0,0.0173247800540758,0.0064543735329626,,0.0,0.2040017812091317,0.4879544567716156,0.0,CCOC(=O)Cl,1,2.66261379,CCOC(=O)Cl
1044,0.4399110897052316,0.703696788616855,0.00365407074566,0.2844127637594636,0.3493314881578838,0.011719501361781,0.007068394045417,0.0134201716986649,0.3524210626381334,0.2389070541188492,0.0599066018296624,1.0,0.4149321522729426,0.3609935460375472,0.0863440821421613,0.9683433309448294,0.0,0.4930402432772166,0.0033153140209407,0.0578070073658518,0.853239053180075,0.0,0.0065452968605146,0.0410637947463515,0.0024178479607451,0.0,0.0347525425834953,0.4882404362952061,0.0,CC(C)CCOCCC(C)C,2,1.75994917,CC(C)CCOCCC(C)C
6989,0.5735223975858672,0.937864537591728,0.0188285595518517,0.0303657891689155,0.4444908614652553,0.0336788742236962,0.1357341609088558,0.0128489800677941,0.3417649170544913,0.5138497137665299,0.0564706720529779,0.8433514505541045,0.7171246210683655,0.3596924390681989,0.1934933603636972,0.8699375118266989,0.0076890528130231,0.4579263982590704,0.0206066701388265,0.0286317194552897,0.8546615235615403,0.0063445084526332,0.0446935959499989,0.0598332726872762,0.0029014175528941,0.0222143542724669,0.2040149906131603,0.4881260316610183,0.0687331248570441,C=CCNP(=O)(OC=C(Cl)Cl)OC1CCCCC1,1,3.497135682,C=CCNP(=O)(OC=C(Cl)Cl)OC1CCCCC1
6843,0.5760671880336632,0.727449202071249,0.0202418891902056,0.3164169891384262,0.4122546183415981,0.0355504021401366,0.009289601655658,0.0445556116544412,0.3491408101805623,0.4592427644539745,0.0197823962175663,1.0,0.6235667434791943,0.3587068611301379,0.1596374392232867,0.957294724629432,0.0,0.4278368143857939,0.0183653310824158,0.0286317194552897,0.8565601703576372,0.0094099417609976,0.0322308239801705,0.0710576702212785,0.0048356959214902,0.0099345612458998,0.0348423475390396,0.4877007870575496,0.1730178335114688,CCOC(=O)N1CCC=C(C=NOC)C1,1,3.025815657,CCOC(=O)N1CCC=C(C=NOC)C1
10314,0.4417878771898329,0.95792021307679,0.0282824283932777,0.1175269351244102,0.5420068594078239,0.0482206709712987,0.1356848184526971,0.0376889833279833,0.3468283177882981,0.3321424286156274,0.1317794113158689,1.0,0.5540019670585651,0.3579691951054201,0.1793409695213906,0.8492436104827789,0.0055595223406923,0.526533513682558,0.0438354196224923,0.1582925467246722,0.8559867288778243,0.0990158100342522,0.036273907170403,0.2480885822535232,0.1698964911438501,0.0829062495058238,0.1745105945520627,0.4879715142910952,0.0,CC(=O)S[C@H]1CC(=O)C=C2C[C@@H](SC(C)=O)[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@@H]3[C@]21C,3,1.653854794,CC(=O)SC1CC2=CC(=O)CC(SC(C)=O)C2(C)C2CCC3(C)C(CCC3(C)O)C12
8141,0.5815751315597397,0.7499164448463097,0.0238365763376155,0.3309849739449843,0.3733383047352621,0.024042987249096,0.0109626702142652,0.0108856727055267,0.3468489586556202,0.435609295710575,0.0103079165089854,1.0,0.6625478171066528,0.3572100866167335,0.2504344434186505,0.9498787171464904,0.0048868076169572,0.5241209310789845,0.0216267667606544,0.0265388823119662,0.9952009566280496,0.0084593446035109,0.0237253972031114,0.0716843065406138,0.0345428495674741,0.0060459814369954,0.0349597700593587,0.48528737065079,0.1050474265739275,CC(=O)c1ccccc1[N+](=O)[O-],2,2.013753336,CC(=O)c1ccccc1[N+](=O)[O-]
2500,0.4422702919433319,0.7078498307044578,0.0104119242265286,0.3827802316708296,0.2677615743295912,0.0235816948864559,0.0082416683928637,0.0060968568336358,0.3415435162698526,0.4161782149631323,9.134120781371808e-05,1.0,0.5691256524531575,0.3596650324728114,0.1977937198922991,0.9617358808305516,0.0059250464290919,0.4415763095619199,0.0094466694204486,0.0265811120099755,0.8565482672572441,0.0,0.0119591957010758,0.0182557251738753,,0.0,0.0348392677104392,0.4879544408674215,0.0,C=COC(=O)C=C,1,3.063,C=COC(=O)C=C
6230,0.4426963540926756,0.7281796306306685,0.0275817019339258,0.3221075020705413,0.4062046972606307,0.0590255832975868,0.0091177124285896,0.0313349303317389,0.3467903230440111,0.4157538685819068,0.029998971518738,1.0,0.5744401558021798,0.3588628977122333,0.1775485739152804,0.9578427042884158,0.0118500928581839,0.4140221573135008,0.0250246942404051,0.0243809785274503,0.8569231901650388,0.0,0.0302521129180124,0.0533030121028966,0.0224909746425996,0.0,0.0348640087960413,0.4878631538374456,0.0,C=C(C)C(=O)OCCOC(=O)CC(C)=O,3,1.534904434,C=C(C)C(=O)OCCOC(=O)CC(C)=O
13241,0.3462928895164765,0.9679522041119316,0.0,0.2260433934186551,0.4537522267647094,0.0,0.0664248587522656,0.0142975539708905,0.3540040090528919,0.3747183439312778,0.0303445898024061,1.0,0.5825440524995611,0.3587794159458859,0.4715940659071063,0.9567834752781312,0.0198513195333038,0.653471900005862,0.0,0.0958088635493345,0.6059542958293789,0.2162140850367621,0.0468434981161876,0.0406282829902864,0.1050731897211619,0.1617231235241394,0.2040645077910897,0.7880394180087869,0.0,ClC1=C(Cl)C2C(C1)[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl,1,3.159,ClC1=C(Cl)C2C(C1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl
5229,0.5734028313792121,0.7252292252032593,0.0206021496862566,0.2653520151891572,0.3209050782801613,0.0,0.0076365372341876,0.0122777884369233,0.3544224714545606,0.2393416665626263,0.0565618769293382,1.0,0.4745543817229789,0.3603474711850633,0.0948468132391459,0.9653022718906772,0.0,0.7051972235204096,0.0186921930281424,0.0528631719455289,0.4488142927687342,0.0179449798006093,0.0116059867233491,0.0755652317859933,0.0239506741958061,0.0148095695149779,0.0174347620526407,0.5357255774192757,0.2427346104826187,CC1CCC(N)CC1N,2,1.97,CC1CCC(N)CC1N
11272,0.4422693269258464,0.7078151569691713,0.0104119242265286,0.3184422200611154,0.3495909769276073,0.0235816948864559,0.0087272798083406,0.0127756549743119,0.3490252840719209,0.3899025236897998,0.0489479309358998,1.0,0.4885847442194082,0.359262536153374,0.1268238219964547,0.959890984649708,0.0,0.4148496662342299,0.0094466694204486,0.0280895348853616,0.856517474245227,0.0,0.0122410448324565,0.0258710025613917,,0.0,0.034839263429432,0.4879543817492803,0.0,CCCC=CCOC(=O)CC,3,1.31868927,CCCC=CCOC(=O)CC
2879,0.3457155871953248,0.7114332986734179,0.0,0.2616635716107349,0.3388082184791351,0.0,0.0662857800804779,0.0049514880978393,0.3530590544036404,0.2929227667544282,0.0167021566902916,1.0,0.5424957256426494,0.3572505410756831,0.2625599694861144,0.9500611766526428,0.0,0.6027538567823716,0.0,0.0280895348853616,0.5753079083383147,0.0063445084526332,0.0112797887219,0.072781755316891,0.0072535438822354,0.0069812980203296,0.204014979486012,0.7858185059678093,0.0,ClC(Cl)Cc1ccccc1,3,1.502819273,ClC(Cl)Cc1ccccc1
5427,0.5769762991013725,0.7286296006710159,0.0107009244046794,0.3193434289282741,0.3865216951279336,0.0,0.0106830202562993,0.0132945681030514,0.3252532134436008,0.3083412783609774,0.0197823962175663,1.0,0.5055086404785324,0.3574511231577785,0.1825905495145116,0.9510923506954632,0.0,0.473901035888473,0.0097088773549325,0.0821443723099485,0.7230295837897674,0.0051802694592421,0.0129021042396595,0.0573340989321786,,0.0069812980203296,0.0177828899095945,0.5348756871664283,0.1868139653667766,CCN(CCC#N)c1ccccc1,2,1.556319948,CCN(CCC#N)c1ccccc1
755,0.5749614134066185,0.7121384464872398,0.011651061976682,0.3540873092293032,0.3393856085403105,0.0118621935246749,0.0109570958123984,0.0062086952830543,0.3413746954655729,0.3661198094373247,0.0103079165089854,1.0,0.5922119302685604,0.3572087346985805,0.2457114126704734,0.9499007515216048,0.0,0.5635203991867452,0.0105709308381674,0.0,0.8556950804193958,0.0125062767852494,0.0122027724730265,0.0777091382754388,0.0048356959214902,0.0060459814369954,0.0348054442397408,0.4880190394955447,0.1222951643366986,Cc1ccc(N=C=O)cc1,2,1.920221188,Cc1ccc(N=C=O)cc1
9029,0.5732471044383824,0.7391188472026822,0.0183099427938003,0.3409429674918175,0.2991212361387174,0.0126340903972739,0.0106898861220389,0.0052246875684245,0.3543465752026088,0.3520479368347487,9.134120781371808e-05,1.0,0.6089987490459782,0.3574311243323982,0.2026573934439241,0.9509539725839888,0.0,0.6300256324101241,0.0166124889998383,0.0,0.7122059468220044,0.0146520146520146,0.0115931275885542,0.0554854058182344,0.0145070877644708,0.0060459814369954,0.0347353858874611,0.4883121983341472,0.1363869375621182,Nc1ccccc1O,2,1.78121845,Nc1ccccc1O
9624,0.581576149689089,0.9378637212881732,0.0280409350937271,0.0212423853885171,0.463591648079187,0.0457574845886798,0.142907039393453,0.0247209366693696,0.3472614353112178,0.4692844822369471,0.0354949419852012,0.8700197282272829,0.7626297895492061,0.3574365092181185,0.2227442819535941,0.8269885444682684,0.0115556003608853,0.4479948247838157,0.0495788509545446,0.1899043698698548,0.995201440957418,0.011912857576339,0.0568935632707916,0.0797595380646682,0.0380193254137702,0.0052359735152472,0.1748349818709852,0.4852853409896814,0.0632935435668393,COP(=S)(OC)Oc1ccc([N+](=O)[O-])c(SC(C)C)c1,2,2.471187449,COP(=S)(OC)Oc1ccc([N+](=O)[O-])c(SC(C)C)c1
7504,0.5758822507499872,0.7300157212183052,0.0181119974662998,0.2896305577899142,0.357177034134059,0.0,0.0082066458528351,0.0101390340728975,0.3490186120002658,0.4204604470670592,0.0394734512273189,1.0,0.593374546384059,0.3596167028927228,0.1651732021519996,0.9617949100213466,0.0,0.528400872498717,0.0164328945241644,0.0773378355508102,0.8556803087432716,0.0154168328399009,0.0190769650556315,0.0277427029091172,0.0426752498792811,0.0035123978125444,0.0348053881190139,0.4880199513421358,0.2266495019453743,Cc1cc(=O)nc(C(C)C)[nH]1,2,1.751042328,Cc1cc(=O)nc(C(C)C)[nH]1
2623,0.5742722315873527,0.7036977828007402,0.0060452503018666,0.2943928419287766,0.3321336218235425,0.0,0.0055613115830086,0.0386041924102546,0.3524210410498348,0.211952318226168,0.0389142321660431,1.0,0.4516183269953444,0.3621973426537792,0.0790390110326216,0.9744249879674708,0.0,0.5308353567990123,0.0054848152870817,0.0264315859727644,0.7117720166633517,0.0,0.0130075483175187,0.0134256379738498,,0.0,0.017522052450312,0.5355262177812765,0.2448429439481604,CC(C)NCCCN(C)C,2,2.117,CC(C)NCCCN(C)C
5133,0.4414132160936641,0.9579143615772956,0.0147667214315406,0.2383038967797004,0.4879301783496206,0.0244962839219488,0.0104256523952248,0.0167329018434002,0.3491042796841631,0.3172040781736309,0.1148017414896449,1.0,0.4554610625132194,0.357970109160216,0.1478628340466581,0.9535341771659648,0.0055595223406923,0.5261192920094349,0.013397747885275,0.0280895348853616,0.8556394202239952,0.1010481727631704,0.0116558121567633,0.2191548819679177,0.056942298091203,0.0860116654671577,0.0348063309652094,0.4880126077939971,0.0,C[C@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C,2,2.083,CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC2(C)O
4584,0.5740548807119896,0.942299006557564,0.0147983926839406,0.0312215719440542,0.4567241109098851,0.0208265225705754,0.1359128004096244,0.0156963866366326,0.3468506131851295,0.4242165802060012,0.0073150520623366,1.0,0.7410109788366684,0.3574487712475965,0.2935830952191969,0.8463985960409169,0.0099489743934044,0.5247831822811083,0.0164364864136779,0.074777454285458,0.8550246557646775,0.0225446906167738,0.0376592964761506,0.1444189948129345,0.0191754998287492,0.012091962873991,0.2040105820829199,0.4879908316143416,0.0696811257871346,CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1,2,2.102034218,CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1
3511,0.5751713630826905,0.7159158942367303,0.0164136265563451,0.270169058313964,0.3569901594788789,0.0118621935246749,0.1358644546100703,0.0169759979258268,0.3489078042278609,0.3601069760834289,0.038731355634728,1.0,0.6934107302998657,0.3611994179431237,0.2031260795452398,0.8453301408942179,0.0,0.542487943519587,0.0264183473716348,0.0249872344322208,0.8556417820709645,0.0161929921688284,0.024892344481833,0.0548084217023289,0.0217606316467063,0.0043017912072007,0.1745121550130894,0.4880208225983258,0.2261218452498695,CCCC1=NC(=S)NC(=O)C1,2,2.022881431,CCCC1=NC(=S)NC(=O)C1
184,0.5769765145040695,0.7407751085386535,0.0107009244046794,0.1140048039909743,0.4492426727726736,0.0,0.1358735822594914,0.0116318172057131,0.3253653300139646,0.3393027542367435,0.0288805333961865,1.0,0.5613096198475274,0.3570447121743152,0.2486057301174697,0.8450319967496901,0.0,0.5129101809733788,0.019852373340996,0.1072314926053003,0.723103573737456,0.0376397670439904,0.0200210038282184,0.1914766152455187,0.0299713482818298,0.0460654049428806,0.1745125501454592,0.5348756361494885,0.1386066734065284,N#Cc1ccccc1CN1CCc2sccc2C1,1,3.047510554,N#Cc1ccccc1CN1CCc2sccc2C1
10081,0.5911673150849153,0.9411632353151242,0.0392525584433579,0.030977963347576,0.4298221770805208,0.0326887160952503,0.1359124121827856,0.0633245232830568,0.3418019641983442,0.4098048057768377,9.134120781371808e-05,1.0,0.8006172460864095,0.3640245686001099,0.1796602594948013,0.8464673510622579,0.0159353717681372,0.5271979018021933,0.0386235879384349,0.1160190120606617,0.858636844648942,0.0,0.062180689921605,0.0210798956867775,,0.0,0.2040017866508736,0.4858748608587196,0.2923550968443288,CN(C)S(=O)(=O)CCNC(=O)N(CCCl)N=O,0,3.866425188,CN(C)S(=O)(=O)CCNC(=O)N(CCCl)N=O
4375,0.9965229400003156,0.9361501039799804,0.0084166353253231,0.275392864989252,0.4263859029281155,0.0443065588501541,0.0111442708237855,0.0199733662437275,0.3534110894102965,0.4640458211452016,0.0182119381489909,1.0,0.6788516993456919,0.3570739353505183,0.2087258342498836,0.9491955839058768,0.0116527067245972,0.5027633677231775,0.0076363571056554,0.0572634389105794,0.9966165323729038,0.0130729454240012,0.0302817741467436,0.1194391872734527,0.0239506741958061,0.0151149535924887,0.0608763069732033,0.41318858481508,0.0785579302105574,FC(F)(F)c1cccc(C2CNCCO2)c1,1,2.9310504710000003,FC(F)(F)c1cccc(C2CNCCO2)c1
393,0.443404436711508,0.9398472864920266,0.0215245749124091,0.0319695096476059,0.2930570363628806,0.0320905086442613,0.135920615780446,0.0248052544997576,0.3457733434924452,0.4262172815811008,0.0095658209163945,1.0,0.693884284471805,0.3627453123881787,0.1838938606238589,0.8462601834964586,0.0100431069485116,0.5583045339759717,0.0364756380093748,0.0,0.8550222226498702,0.0,0.0292337349621481,,,0.0,0.1745531867024138,0.4879636638045557,0.0,O=S(=O)(O)CCCS,2,1.601249025,O=S(=O)(O)CCCS
953,0.5741776600094897,0.9412048653154452,0.0365565430828005,0.0315777190493326,0.4815259055173403,0.0445509096199252,0.1359127522678915,0.0266225662075373,0.3465346550573824,0.4353105800327175,0.0738192865537178,1.0,0.6627891830810326,0.3572319704701638,0.1967804606563634,0.8463989959512993,0.0159353717681372,0.5264144590713968,0.036177511179756,0.0507703348022055,0.8559400084068296,0.0142371844173924,0.0437634904790508,0.1473625408015537,0.0361319840358558,0.0282603357094624,0.1745499591427364,0.4879224319380576,0.1135302227796609,CC(=O)c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,2,1.967015479,CC(=O)c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1
3659,0.4399115162848679,0.71000327271635,0.00365407074566,0.2787323726600558,0.3805377393215587,0.011719501361781,0.0095553822918934,0.0134201716986649,0.3524033429907483,0.2393799882348316,0.0693810815382433,1.0,0.4180255570060848,0.358515909787777,0.1000616093512354,0.9562552497958922,0.0,0.4925416907591141,0.0033153140209407,0.0578070073658518,0.8532391529078557,0.0,0.0063904528002755,0.0612019171418466,0.0036267719411177,0.0,0.0347525514845414,0.4882404181108783,0.0,CCOCCC(C)CCC=C(C)C,3,1.3905182669999998,CCOCCC(C)CCC=C(C)C
5371,0.4399807460649751,0.7042381324619775,0.011662938696332,0.2885876758290482,0.2677615743295912,0.0243535917590549,0.0053053675489292,0.0247526921573888,0.3524214299408409,0.2858130205948361,0.0295314241124171,1.0,0.4939009570035041,0.3624495517915069,0.0904417643839736,0.9752860289954424,0.0,0.4964250967348382,0.0105817065067078,0.0289035036829259,0.8533577294852508,0.0,0.0118998634997557,0.0182557251738753,,0.0,0.0347571349996883,0.4882129106458689,0.0,CCOC(C)CO,3,1.165785504,CCOC(C)CO
1413,0.5732508404381285,0.9354465039515242,0.1265306122448979,0.2579948703046592,0.669369052353605,0.2095773868664871,0.0110332686777283,0.1674458844349026,0.3471422977550057,0.416970847279031,0.2605797260422999,1.0,0.5607100639718267,0.3576215290725817,0.1566684769667709,0.9518799849525033,0.1458388650609406,0.412094496393438,0.1148003807402883,0.1641369423471195,0.8567047501199139,0.0356538816696507,0.1084902785134747,0.0,0.3524786297451772,0.0117461874010321,0.0349271798431869,0.4878636072662808,0.0168614853941412,CC1C=CC=CC=CC=CC=CC=CC=CC(OC2OC(C)C(O)C(N)C2O)CC2OC(O)(CC(O)CC(O)C(O)CCC(O)CC(O)CC(=O)OC(C)C(C)C1O)CC(O)C2C(=O)O,3,2.090653477,CC1C=CC=CC=CC=CC=CC=CC=CC(OC2OC(C)C(O)C(N)C2O)CC2OC(O)(CC(O)CC(O)C(O)CCC(O)CC(O)CC(=O)OC(C)C(C)C1O)CC(O)C2C(=O)O
5893,0.5741484901247442,0.7492087640373932,0.0184524634296007,0.2926877354994636,0.4989138759140817,0.0354438884111308,0.0660275055430642,0.0251750453198022,0.3488907555744508,0.4012575839755149,0.0193148488112453,1.0,0.6177602611932044,0.3570180299383743,0.2597709838082387,0.9488347385574716,0.0060587090966886,0.3954335037082425,0.0167417970223235,0.0771434024410775,0.8558619994315513,0.0412458579687413,0.0314443554617614,0.2429848479866195,0.1009745612003747,0.0141498157570432,0.2040017877593576,0.4879711634938234,0.0555208466853687,CC1Oc2cc(C(=O)C=Cc3ccc(Cl)cc3)ccc2N(C)C1=O,2,1.98969639,CC1Oc2cc(C(=O)C=Cc3ccc(Cl)cc3)ccc2N(C)C1=O
10552,0.995656593574483,0.9598614127140882,0.0399453670896098,0.2342288626988375,0.5633368737563016,0.083436615226478,0.0108578276194043,0.0523551621571364,0.348869512458722,0.4010903813214582,0.1329155166130675,1.0,0.548796953032237,0.3575771916197534,0.1698658483961954,0.9515927964227592,0.0579660082768785,0.4195785936201832,0.0362421651909987,0.1013574721288205,0.9951929779219956,0.110804599925244,0.0419523045334557,0.265434635162434,0.0972940224621138,0.0747678556158967,0.0608287987988733,0.4132594170777959,0.0,CCCCC(=O)OCC(=O)[C@@]1(O)[C@H](C)CC2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,1,3.18,CCCCC(=O)OCC(=O)C1(O)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C
11064,0.576850655225069,0.7057123957243533,0.0097864169916269,0.2795654020615352,0.413094601933638,0.0,0.0073750902409989,0.0183515694262039,0.6117609714671329,0.2769231446022097,0.1126666595882326,1.0,0.4690575440755698,0.3607839253239314,0.1332417523484273,0.96741249351917,0.0,0.5068312434636473,0.008879150877319,0.0,0.7218149700082136,0.0126890169052664,0.0135151451125334,0.0960369651415189,0.0036267719411177,0.0444287085449339,0.0177658573794824,0.5349953523475107,0.1695983407204956,C(=NC1CCCCC1)=NC1CCCCC1,1,2.7125087010000004,C(=NC1CCCCC1)=NC1CCCCC1
6237,0.4416845244206322,0.7282791386906113,0.0135157069617371,0.2850730186371014,0.3152030065407961,0.0237243870493498,0.0072500244662361,0.011754967018168,0.3470430522131359,0.3703674769644391,0.0402155468199098,1.0,0.511553798562162,0.3607032781501902,0.1359822208111756,0.966659999138268,0.0,0.5249834953693104,0.0122627107990158,0.0583792032532485,0.8559640243144725,0.0,0.0112919407577942,0.0307370380080616,0.0239506741958061,0.0,0.034817061528001,0.4879648048195276,0.0,CC(=O)C(=O)CC(C)C,3,1.232728509,CC(=O)C(=O)CC(C)C
8819,0.4401337023332667,0.5127524528485696,0.00730814149132,0.3209192299548135,0.2433605308500427,0.023439002723562,0.0037095168893249,0.0267777679800171,0.6429846483398787,0.2958409113631274,9.134120781371808e-05,1.0,0.5372881108321136,0.3639608102002132,0.1227423945211071,0.982369831123418,0.0,0.4939581452239967,0.0066306280418814,0.0,0.8534127692185809,0.0,0.013082863930992,,,0.0090689721554932,0.0347631922790706,0.4881875731726466,0.0,C1COCCO1,2,1.27522387,C1COCCO1
4953,0.592554000590132,0.7378264967015651,0.0332944040855915,0.1126529748348902,0.4474366451778728,0.0241699795576931,0.1358737671363833,0.046851361070456,0.3473188791055648,0.4168904643627242,0.0097486974477096,1.0,0.8492596270113967,0.3612877495190901,0.2525212743641783,0.8450673027476306,0.00499500221899,0.514892826820478,0.0403512867944181,0.0792778724957788,0.995201836990708,0.0259966841648102,0.0648960948991088,0.0593075922464807,0.0140064392381388,0.0361212647494394,0.2040017921111451,0.4852616255950409,0.3595812952208616,CN1COCN(Cc2cnc(Cl)s2)/C1=N\[N+](=O)[O-],2,2.271007227,CN1COCN(Cc2cnc(Cl)s2)C1=N[N+](=O)[O-]
9954,0.4394282225588568,0.7399263333284058,0.008008867950672,0.3004373497389956,0.4221060849892816,0.0126340903972739,0.0112051728957989,0.0052246875684245,0.3526353908124061,0.3302340832578111,0.0868458497702233,1.0,0.4309371199256104,0.3570282969052292,0.1352032304151124,0.9489374421115834,0.0,0.6029527300552213,0.0072663924857671,0.0,0.7122066654012631,0.0161929921688284,0.0058764574928554,0.1154281876239157,0.0239506741958061,0.0052359735152472,0.0347354024288225,0.4883121833883274,0.0,CCCCCCCCc1ccc(C)cc1O,2,1.741064889,CCCCCCCCc1ccc(C)cc1O
8899,0.4417300552789933,0.7365739018018017,0.0171697777073972,0.285818872824019,0.3403972358000342,0.0354438884111308,0.008283852412975,0.0179253753257801,0.3485204737433813,0.4224794061715148,0.0287893285198262,1.0,0.5769962434650833,0.3596578803793042,0.2063790777045798,0.9614787839712444,0.0175394403258936,0.3862776510242016,0.0155780248199565,0.0265811120099755,0.8559964981961805,0.0161929921688284,0.0182759934203474,0.0591963696329168,0.0345428495674741,0.0042751544730274,0.0348201690409091,0.4879647928616436,0.0,CCC1OC=CC(=O)C1=O,2,2.072837565,CCC1OC=CC(=O)C1=O
7573,0.5816118930381504,0.736915874891625,0.0457887131574259,0.2856941776161728,0.4086826829777042,0.024042987249096,0.0095395160984156,0.0232261695432261,0.3418028722565805,0.4192992729789227,0.0478294928133482,1.0,0.6923177632127434,0.3585195064209197,0.1736153733856427,0.9563033407355636,0.0227442774361535,0.5119436710487781,0.041543794112893,0.076208936787002,0.9952009569789294,0.0,0.0410031587425709,0.0583700646296709,0.0426752498792811,0.0,0.0349633377299916,0.4852842991544532,0.231337568248658,CCC(=CC(N=O)C(N)=O)C(C)[N+](=O)[O-],2,2.519279441,CCC(=CC(N=O)C(N)=O)C(C)[N+](=O)[O-]
8844,0.4422704118286493,0.7094728237978665,0.0104119242265286,0.2805152657307959,0.3850002928483225,0.0235816948864559,0.0070827859493517,0.0122672651412479,0.3491402326359843,0.3919095041382131,0.0951106864798923,1.0,0.4720202803063509,0.3610148547188128,0.1209957500234507,0.9684507667591084,0.0,0.4121182935539096,0.0094466694204486,0.0280895348853616,0.856546554346377,0.0125062767852494,0.0124701095617196,0.067571161702377,0.0072535438822354,0.0143049456707405,0.0348392858714252,0.487954365543635,0.0,CCCCCCCC1CCC(=O)O1,3,1.26543242,CCCCCCCC1CCC(=O)O1
12152,0.5752087470313245,0.9423317499051328,0.041833765513965,0.0312131219323782,0.5003047968747127,0.0562704109817062,0.1359438568033442,0.0501991643075952,0.3467577249379165,0.4375155541471879,0.0162303127096417,1.0,0.7685866316784483,0.358679662137698,0.2720393135019294,0.8448962596921902,0.0275497656649389,0.3861491418836322,0.0511089958872864,0.0844804205683139,0.855983634547198,0.056712548286831,0.0644899648916432,0.0991653507553155,0.1194087072819421,0.0550462112637265,0.1745521068489653,0.4879206406499937,0.1607539922249483,COc1cc2c(s1)C(=O)C(C(=O)Nc1ccccn1)N(C)S2(=O)=O,1,3.786997358,COc1cc2c(s1)C(=O)C(C(=O)Nc1ccccn1)N(C)S2(=O)=O
6943,0.6024045606752575,0.7281507207851732,0.0225895207743621,0.3526511931675692,0.4732449274994064,0.0118621935246749,0.0109110280555624,0.0202828273876959,0.3473046151043991,0.3470174219053589,0.0103079165089854,1.0,0.5902398010261638,0.3574252367833755,0.2092387674235437,0.9510135322630344,0.0,0.4637634017118653,0.0204953215639086,0.1417152410422549,0.8556426017867454,0.0197704806794818,0.0325598549239928,0.1558661734330008,0.0333590028960697,0.012091962873991,0.0348051711772559,0.4880206501582048,0.2412111895591811,CC(=O)Nc1cccc(N=Nc2ccc(N(C)C)cc2)c1,3,1.679195697,CC(=O)Nc1cccc(N=Nc2ccc(N(C)C)cc2)c1
8990,0.4429311242155922,0.7282024783608565,0.0171697777073972,0.2899550612391919,0.351862354550561,0.0354438884111308,0.0067370738729715,0.012131138249959,0.3489041882631087,0.409000659487469,0.0409576424125007,1.0,0.5305693726656868,0.3612466456158292,0.1372206048099055,0.9693321613788842,0.0118500928581839,0.4765897510450386,0.0155780248199565,0.0,0.8573332013196117,0.0,0.0178949843305676,,0.0426752498792811,0.0,0.0348666736508608,0.487942514853098,0.0,CC(C)C(=O)OC(=O)C(C)C,3,1.312707518,CC(C)C(=O)OC(=O)C(C)C
4860,0.5773060424321399,0.7753518535043438,0.0417743819157148,0.2828915244851024,0.4828170672186903,0.0252681807945478,0.0077760448534757,0.067434297936779,0.3488936104481692,0.471305243524781,0.0187556297499695,1.0,0.6649560702625006,0.3598601610277299,0.1681953671110848,0.9633694590385328,0.0172243146493811,0.4706897207863841,0.0379016181462257,0.1189271447862092,0.8559168568507275,0.0457941026522391,0.0584377499454987,0.08024057170655,0.0599266313583953,0.0131150648603252,0.0348203797930764,0.4879707562384962,0.3010095904372484,CN(CCO)CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,3,1.343095549,CN(CCO)CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
2014,0.573608549689743,0.7270175717428244,0.0410538609236128,0.2841340420778586,0.4980119957102429,0.0608547613685726,0.0073172325924109,0.0345344486805044,0.3468396151286257,0.4223719256868839,0.1518658930764228,1.0,0.5362571227252151,0.3609471606854946,0.1268980176998177,0.968140731901312,0.0178471370204482,0.5503481543698632,0.0372478942547726,0.0561790697707233,0.8560042919664708,0.0,0.0350890845006365,0.1109115308823806,0.0326348087563877,0.0,0.0348625479919838,0.487863693725546,0.0500593003565687,CCCCCCCCCCCCCC(=O)NC(CCC(=O)O)C(=O)O,2,2.113774522,CCCCCCCCCCCCCC(=O)NC(CCC(=O)O)C(=O)O
109,0.9956564171665094,0.7468194407232086,0.0208238484530572,0.2868919696158264,0.4970814042703652,0.0580257422690362,0.0118207299531565,0.0184896321734665,0.3472420933863728,0.4153621795406518,0.0487549317158487,1.0,0.5791604144338393,0.3566137122033772,0.2206780669193013,0.9469467945077672,0.0297416006497336,0.441190388455324,0.0188933388408972,0.0849180855652148,0.995193501570332,0.0180689553384347,0.0303117681400091,0.2020642907348738,0.1184694026978681,0.0122172715355769,0.0608287864151664,0.4132595195495194,0.0,CC(=O)OC(C)OC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1,1,3.699436949,CC(=O)OC(C)OC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1
522,0.5752613530621546,0.7657370074854537,0.0682594667352876,0.2900608537767234,0.6072538556386967,0.0742607486384455,0.0118598774382212,0.0591029124731882,0.3468281044096185,0.4028775451561464,0.1173025764536874,1.0,0.5959983794793894,0.3571466436942256,0.2073808316184599,0.9495530447329706,0.0239675110515612,0.5356640354781433,0.0619313589913973,0.2014356993248538,0.8558369529337233,0.1411391967165193,0.06168080730778,0.4446825511751993,0.587668816554944,0.0720789909029373,0.034862383096644,0.4878636938192691,0.1186345006878493,CC1=C(CCC(=O)O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5C(C)O)C(C)=C4C(C)O)c(C)c3CCC(=O)O,2,2.300088003,CC1=C(CCC(=O)O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5C(C)O)C(C)=C4C(C)O)c(C)c3CCC(=O)O
3653,0.5740437577872013,0.7051351207926374,0.0012826857222035,0.290478304286023,0.3345352372290951,0.0,0.0661036133411039,0.0426958324490089,0.3524258177424204,0.2417890812263456,9.134120781371808e-05,1.0,0.6168196317264377,0.3638712379125058,0.1822763711405666,0.9824230449989724,0.0,0.5462632885893391,0.001163772202367,0.1630659185550956,0.7118601533263538,0.0,0.0241562885304332,,,0.0,0.2040193550137012,0.5355850336339605,0.1335320464405542,ClCCN(CCCl)CCCl,0,4.611782767,ClCCN(CCCl)CCCl
8250,0.442795469709333,0.9374732648618334,0.0264296601278726,0.0312705681971234,0.3343196884589607,0.0467002825827683,0.13574557283487,0.0204685445699507,0.3493144737664869,0.5312023382393846,0.0056875572180734,0.7934608597444766,0.8502899748770143,0.3640554356875127,0.3181057028335582,0.8696095395177298,0.0180870088461517,0.5811633865157758,0.0275030980047053,0.0,0.8541632180861631,0.0,0.0466367061066713,,,0.0,0.2040281823886726,0.488106977453786,0.0,O=P(O)(O)OCC(Cl)(Cl)Cl,2,2.081807627,O=P(O)(O)OCC(Cl)(Cl)Cl
10151,0.5885551643446669,0.751757977625662,0.0212395336408084,0.3277496828757584,0.4114310882039949,0.0,0.0112042926270402,0.0252890177748546,0.3527746953209251,0.3266801187766955,0.0205244918101572,1.0,0.5355493326061087,0.356995577755618,0.1523226951633969,0.948862431844237,0.0,0.4967986280882631,0.0192704872398124,0.0616637058756298,0.7186027121825715,0.0161929921688284,0.025594105858394,0.0615319606365214,0.0406773778846502,0.0052359735152472,0.0183634065122216,0.5302898430328566,0.3211743454965153,Cc1cccc(C)c1N/N=C(/N)N(C)C,2,2.323258416,Cc1cccc(C)c1NN=C(N)N(C)C
7662,0.574035983315903,0.9363584669013978,0.0846097507868326,0.2517927651185615,0.5438228325986515,0.0847802766389458,0.0087936991317388,0.1034591581213598,0.3524454639383303,0.378544342703938,0.1277734454111355,1.0,0.6259333290354654,0.3592212354948517,0.1359025663801517,0.9596161777845924,0.0662693151988604,0.4067326448015506,0.0767658626820638,0.0528631719455289,0.854483718750393,0.0507145643119306,0.074608826666078,0.1590416662839147,0.227246882966695,0.0219650092173096,0.0348201246401202,0.4881013716935557,0.1806031432782051,CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CN)=CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O,3,1.95185506,CNC1C(O)C(OC2C(N)CC(N)C(OC3OC(CN)=CCC3N)C2O)OCC1(C)O
4402,0.5815812090657955,0.9378700732824012,0.0291494289277301,0.0208923643815086,0.4636003054976275,0.0345652543005936,0.1429084559213258,0.0178258815555805,0.3472593033999931,0.4684834039174733,0.0498729030598057,0.8719170665372098,0.7234161435371637,0.357198253873251,0.1910783619375569,0.8270248237871675,0.0114799567110164,0.448735747056632,0.0414970995492178,0.0529704682847307,0.9952013382790712,0.01366484520812,0.0512006647778251,0.0789242045315802,0.028336852384863,0.0052359735152472,0.1748346421331033,0.4852863294066181,0.1241981352773136,CCOP(=S)(NC(C)C)Oc1ccc(C)cc1[N+](=O)[O-],2,2.645551894,CCOP(=S)(NC(C)C)Oc1ccc(C)cc1[N+](=O)[O-]
10266,0.4422621745007495,0.7109964334716234,0.0104119242265286,0.314283637512648,0.3805377393215589,0.0235816948864559,0.0098099316341263,0.013284044807376,0.3417672831802368,0.4765784978700275,0.0496900265284907,1.0,0.4835546276133731,0.3583755145999239,0.1379731622325373,0.9555646435932352,0.0,0.4160014952232395,0.0094466694204486,0.0,0.8552744056353412,0.0,0.0120584686198546,0.0612019171418466,0.0036267719411177,0.0,0.0348391658112792,0.4879544030996682,0.0,CC(C)=CCC/C(C)=C/COC=O,3,1.482547264,CC(C)=CCCC(C)=CCOC=O
12534,0.5816007738678748,0.7515407089642476,0.0349056790514459,0.3339763069292038,0.5019670628532529,0.024042987249096,0.0113381375870855,0.0282708732863212,0.3472981804329944,0.4246361494278722,9.134120781371808e-05,1.0,0.6591678140946947,0.3570553306278099,0.3072741767553913,0.949147230825245,0.0048868076169572,0.5243170878878165,0.0316696898403404,0.0774165134533735,0.995201689636918,0.0662444810975733,0.0453772076168656,0.2539492700337499,0.0955446324441163,0.0264588422753307,0.0349598603920753,0.4852871114184346,0.2200163556469876,O=C1N=C2c3ccccc3N=CN2C1=Cc1ccc([N+](=O)[O-])cc1,2,2.392236013,O=C1N=C2c3ccccc3N=CN2C1=Cc1ccc([N+](=O)[O-])cc1
1628,0.6089624429687255,0.7643827914349389,0.0465211108691779,0.3098339151075659,0.5520777164630233,0.0,0.0119574430529397,0.0407063917541088,0.3490717859465653,0.4339348763258948,0.0489479309358998,1.0,0.6106076076265726,0.3565302554306833,0.2389380109532504,0.946555305977448,0.0,0.4987580774828748,0.0422082936728865,0.0767670325442437,0.8556897621800559,0.0665921128230744,0.0604848923825373,0.3379826228215282,0.1566775071948538,0.0278416506347594,0.0348054643495618,0.4880195668391148,0.3207220689704793,CCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)nc2nc(C)[nH]n12,1,3.152781488,CCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)nc2nc(C)[nH]n12
2898,0.4397651618786187,0.7042394134658652,0.024026603852016,0.2820458757887887,0.3133655797735309,0.0379022711918217,0.0064590676541909,0.0350769164596125,0.3524253375083071,0.2879557092277768,0.0375217126358162,1.0,0.5163176436732908,0.3614424626719275,0.0997079133264545,0.9704804077850656,0.0060587090966886,0.6920467600864737,0.0217991774573013,0.0289035036829259,0.7114841369566973,0.0,0.0170188894532495,0.0341831316257422,,0.0,0.0347541553239895,0.4882590152052978,0.0,OCCCCC(O)CO,3,1.127628177,OCCCCC(O)CO
8111,0.1373896037808977,0.7481067086634421,0.0,0.3060950291893113,0.339655642293069,0.0,0.0105094191911128,6.257541731269304e-05,0.352927171150998,0.2521234154126519,0.0591645062370716,1.0,0.374577300826533,0.3577064700209211,0.1312192054314444,0.952296296627713,0.0,0.577968103745071,0.0,0.0,0.5979831025186906,0.0115556796277628,0.0,0.0912074114891395,0.0190096627068851,0.0111071771362334,0.0025992634540265,0.7865499483572458,0.0,CC1=CCC(=C(C)C)CC1,2,1.491833739,CC1=CCC(=C(C)C)CC1
9778,0.4424011407918327,0.7621840338352616,0.0267265781191234,0.3136577693609398,0.4684922516793638,0.0472869773688054,0.0124328704076163,0.0171051647851753,0.3472798556350003,0.400328493935898,0.0190403006249754,1.0,0.5477532620785761,0.3560348834294221,0.2673230018255416,0.944113745180994,0.0059250464290919,0.3724986524306094,0.0242488461054937,0.0995551288002894,0.8560425371854095,0.0544480382983655,0.0240893946893091,0.2619545782224684,0.1064322476447847,0.0241074183713252,0.0348492436393915,0.4879006028977679,0.0,O=C(O)CCC(=O)c1ccc2oc3ccccc3c2c1,2,2.320342215,O=C(O)CCC(=O)c1ccc2oc3ccccc3c2c1
3558,0.5815754587194661,0.7461993420633503,0.024386864348067,0.3337926067606092,0.3878062112241244,0.0356197964479831,0.0106983257014403,0.0194138528525794,0.347330140972986,0.4757594600866241,9.134120781371808e-05,1.0,0.6656165441227379,0.3574261431737592,0.2165693796044419,0.9508890529723404,0.0048868076169572,0.3757044972611035,0.0221260394030279,0.0,0.9952011074189973,0.011912857576339,0.0306469249305184,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.0349604843082206,0.4852864712297399,0.0970933819964755,COc1ccc(OC)c([N+](=O)[O-])c1,2,1.916484774,COc1ccc(OC)c([N+](=O)[O-])c1
5297,0.5959021398820237,0.9378702037765626,0.0315326906708367,0.0244086880096491,0.4635843371761255,0.0453983755854773,0.1391438708724083,0.02912259106214,0.3490118712971494,0.5024377604270858,0.0397479994135888,0.8433887966141491,0.7369667281538855,0.3591683098425205,0.183949224704443,0.841960207026775,0.0122652753424689,0.3864693745591245,0.0412205240566799,0.0559991900119529,0.8558299688981764,0.0166750357136659,0.0588999188790983,0.0312017366365502,0.0349164124699611,0.0031415841091483,0.1745771110452609,0.4879739415863229,0.1283662754431414,CCSP(=O)(Oc1cnn(C)c(=O)c1OC)OC(C)C,0,3.964,CCSP(=O)(Oc1cnn(C)c(=O)c1OC)OC(C)C
8235,0.4395826709733927,0.7059302583694724,0.016017735901344,0.2705886793570505,0.3397515581940608,0.0252681807945478,0.0077972652838439,0.0237443960008886,0.3524456017768927,0.2509257726992913,0.0379892600421372,1.0,0.4827784193909291,0.3602452694481796,0.1098317937321032,0.9646895827452152,0.0,0.6918042431070935,0.0145327849715342,0.0578070073658518,0.7111678775017186,0.0103605389184842,0.0114977735599453,0.0975840129367671,0.0048356959214902,0.0181379443109865,0.0347445119112794,0.4882608549020933,0.0,OCC1CCC(CO)CC1,2,1.629064021,OCC1CCC(CO)CC1
2512,0.574051579061895,0.70516248527474,0.0080405392030721,0.3026868834143901,0.2985561108916494,0.0118621935246749,0.0061901912902511,0.0247276830001629,0.3418457903449174,0.3866394646641073,0.0285147803335563,1.0,0.5567766273871486,0.3616478306740408,0.1300654918310143,0.9716751936578328,0.0,0.5021631715057178,0.0072951276018749,0.0572634389105794,0.8546159923730154,0.0063445084526332,0.0128442002565541,,,0.0172071648288032,0.0348050316508734,0.4880209329957778,0.1672573033068762,O=CN1CCCCC1,2,2.106,O=CN1CCCCC1
2710,0.5745828942246669,0.9379949477988092,0.00730814149132,0.2549079047342417,0.5092137985166738,0.034530496556946,0.0109986675761387,0.0444159858992006,0.3555642785341841,0.3794567879801124,0.0934334960746595,1.0,0.4887196514288053,0.3572365066123351,0.1455956653810299,0.949983422037734,0.0057442031551818,0.5207138212629653,0.0066306280418814,0.0502281502322774,0.8545285225230064,0.0503785057547801,0.021494049775095,0.1864008772296131,0.016606469981961,0.0616473677884397,0.0347841626214865,0.488202331647068,0.0576364294189705,C[N+]1(CC2COC(c3ccccc3)(C3CCCCC3)O2)CCCCC1,1,2.843486229,C[N+]1(CC2COC(c3ccccc3)(C3CCCCC3)O2)CCCCC1
7401,0.9965965628785594,0.936151379989161,0.0113541439854312,0.2758489979622942,0.4164286597971626,0.0434494099844974,0.0660272394832339,0.0101390340728975,0.3531241814589033,0.5012505442709749,0.009205005846731,1.0,0.7859416198997943,0.3573529698788896,0.3522878469190676,0.9506152388406978,0.0231616121705251,0.579661035166182,0.0103015391246565,0.0,0.9966643920425088,0.0501838567207952,0.0422350384309849,0.0612533319278681,0.0768312661215753,0.0141305353580117,0.2040017847834783,0.4131277206120453,0.1709715830602804,Fc1c(Cl)ccc2[nH]c(C(F)(F)F)nc12,0,4.619993905,Fc1c(Cl)ccc2[nH]c(C(F)(F)F)nc12
7363,0.5744220435715091,0.7480829490875602,0.0106059106474791,0.3111379658740314,0.5619609942427483,0.0118621935246749,0.0116928877547285,0.044067282195707,0.3491585689279752,0.3450204254887202,0.0389142321660431,1.0,0.5118300242501713,0.356895211730034,0.2038204672723375,0.948364675391857,0.0,0.4757514634416948,0.009622672006609,0.2210099989605484,0.8556526991182677,0.0544675312202218,0.0283502654233938,0.3660504039782715,0.0546604906734776,0.035229671026885,0.0348051897337693,0.4880205858822397,0.1240221564261971,Cc1cccc(N2CCN(CC=Cc3ccc4c(c3)CCC(=O)N4Cc3ccccc3)CC2)c1,2,2.955797392,Cc1cccc(N2CCN(CC=Cc3ccc4c(c3)CCC(=O)N4Cc3ccccc3)CC2)c1
12301,0.9965229317752684,0.9361502536670554,0.0216552188285595,0.2753968988113565,0.4038329449528687,0.032587057488373,0.0114327028138258,0.0103709377474063,0.3532165020598498,0.464915776884297,0.009205005846731,1.0,0.7290771285730134,0.3567573695742078,0.2683069489642035,0.9477766535861264,0.0116527067245972,0.5809741869287173,0.0196476356387277,0.0235634225427433,0.9966162520853872,0.0345501926847637,0.0361831232555919,0.086088332830788,0.0479013483916122,0.0157731669528805,0.0608762972056793,0.4131886286970053,0.259774860445946,Nc1n[nH]c2ccc(C(F)(F)F)cc12,1,3.349279687,Nc1n[nH]c2ccc(C(F)(F)F)cc12
872,0.4413921098092739,0.7394887164578142,0.0067578534808685,0.2968786559351877,0.3209322736647308,0.0118621935246749,0.0660272065347239,0.0064171610508044,0.341840965402269,0.358951560311895,9.134120781371808e-05,1.0,0.613523275471339,0.357266370693634,0.3012368186817547,0.9499685693393676,0.0,0.5409016448346269,0.0061313553995079,0.024338748829441,0.854611765123643,0.0125062767852494,0.011571508947962,0.0732731466857112,0.0145070877644708,0.0060459814369954,0.2040017818675844,0.4880212718987312,0.0,O=Cc1ccccc1Cl,2,1.74459741,O=Cc1ccccc1Cl
11647,0.441021005978278,0.7156124427374201,0.0109622122369801,0.0599270261431318,0.6247528482899687,0.0335766908642588,0.1355712864932247,6.257541731269304e-05,0.3524254231372963,0.5206409712463587,0.2581285801172701,1.0,0.4582913750435459,0.3572357019186314,0.1474730709055469,0.872090485179586,0.0085386108424209,0.4505631756107424,0.0148273199116395,0.0,0.8543462411928193,0.0310816167554526,0.028338701705141,0.3927023316987457,0.0383527078529681,0.0181379443109865,0.1650565814817932,0.4882689498772172,0.0,CCCCCCCCCc1ccc(OP(Oc2ccc(CCCCCCCCC)cc2)Oc2ccc(CCCCCCCCC)cc2)cc1,3,1.838230568,CCCCCCCCCc1ccc(OP(Oc2ccc(CCCCCCCCC)cc2)Oc2ccc(CCCCCCCCC)cc2)cc1
4969,0.4423856841139966,0.7567359049323845,0.0331875136087412,0.2862644018083126,0.4876807996916052,0.0607120692056787,0.0114161936586981,0.0284376852438992,0.348879495808,0.435800510135012,0.0761617270627306,1.0,0.5399929074474233,0.3568689849644698,0.1902357329946819,0.9481096081887038,0.0059250464290919,0.4160852161698202,0.0301108097914907,0.0827179520826895,0.8566116429327362,0.0160413042753415,0.0301419638844716,0.2465324169443055,0.1000591827885217,0.0045344860777466,0.0348485723044881,0.4879078461270634,0.0,C[C@H]1CCCC(=O)CCC/C=C/c2cc(O)cc(O)c2C(=O)O1,3,1.298810791,CC1CCCC(=O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1
11955,0.5766983443791742,0.7638639986684979,0.0735723193254023,0.2629140092023787,0.6169154338790469,0.0943267795458238,0.0113180650059691,0.0691212248408146,0.3487566425959506,0.4826021336788405,0.1738647838301668,1.0,0.6179684346370877,0.356902407740286,0.1840220617544215,0.9485269102021308,0.0595998144118112,0.4143099594514405,0.0667516747184856,0.1123581395414466,0.857770934498489,0.045664076670583,0.0902189852692954,0.4177943257349114,0.3369671592071109,0.0102970034582549,0.0349116665005518,0.4878629107572402,0.1126603472630993,CCCC(=O)OCC(OC(=O)CCC)C(OC(=O)CCC)C(Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC,3,1.942327576,CCCC(=O)OCC(OC(=O)CCC)C(OC(=O)CCC)C(Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC
37,0.4428133639179701,0.9378599965802138,0.0177200657178487,0.0307402773945181,0.4313011376038161,0.0448711045117825,0.1357305167637129,0.0364058228977059,0.3515335741346374,0.5248588618622168,0.0545441469461596,0.8337654408131573,0.7034557369963487,0.3624832802558562,0.1841039368203825,0.869822021241412,0.007764696462892,0.5525997994352532,0.0196009410750525,0.0,0.8550278660750904,0.0,0.0500110178768918,0.0397325645720379,0.0072535438822354,0.0,0.204019370061624,0.4881070026364374,0.0,CC(Cl)COP(=O)(OCC(C)Cl)OCC(C)Cl,2,2.507985819,CC(Cl)COP(=O)(OCC(C)Cl)OCC(C)Cl
4157,0.5771403712356247,0.5443559634105994,0.0188364773649517,0.5269155862267599,0.2363822512865371,0.0,0.0117048838111997,6.257541731269304e-05,0.3249867375722241,0.3924522525818045,9.134120781371808e-05,1.0,0.3578440242395344,0.3563203994854176,0.4899644813080402,0.9457525725504776,0.0,0.5210953448885636,0.017090210305131,0.051800923963436,0.7233636012408861,0.0,0.0112581581557316,,,0.0,0.0177939908030258,0.5348318835101782,0.3531898708601989,N#CC#CC#N,1,2.236706312,N#CC#CC#N
12289,0.4399139705098462,0.7287614851430121,0.00365407074566,0.227081542063514,0.4950731604568094,0.011719501361781,0.2091794696701939,0.0121294814454369,0.3524254231333916,0.3062839389863286,0.1250183167908167,1.0,0.4530394358862198,0.3570588972081741,0.1375500560153749,0.9491183620027188,0.0,0.5007694578295198,0.0033153140209407,0.0233178474462912,0.8533593771600635,0.0094099417609976,0.0125306324408663,0.2086418060806281,0.0274887336643547,0.0060459814369954,0.5908965436245172,0.4882403367532727,0.0,CCCCCCc1ccc(C(CBr)OCC(CC)CCCC)cc1,1,3.201332658,CCCCCCc1ccc(C(CBr)OCC(CC)CCCC)cc1
10052,0.5742294168804396,0.755579644901355,0.0209861636216077,0.2743157553892916,0.5718070349566238,0.0362157852837298,0.0114874002901634,0.0488466081093683,0.3491583572295749,0.3586851101830731,0.0661280282928739,1.0,0.5292233854053146,0.3572058791077376,0.1950920211921581,0.9498601816566786,0.0060587090966886,0.3835330589169878,0.0190406063109498,0.0810600031700924,0.8556672113261515,0.0495732257642544,0.0335661503371659,0.4196289316311379,0.0797172862931559,0.0393318122738049,0.034808665803406,0.4880048628802722,0.0779419810892188,O=C1CCc2c(OCC(O)CN3CCC(Cc4ccccc4)CC3)cccc2N1Cc1ccccc1,2,2.6854192560000003,O=C1CCc2c(OCC(O)CN3CCC(Cc4ccccc4)CC3)cccc2N1Cc1ccccc1
3312,0.5742379390043142,0.7265072209668709,0.0080405392030721,0.2999241343801909,0.3933191833973607,0.0118621935246749,0.0070039244166565,0.0252360728332269,0.3490425271875682,0.3289731860025652,0.0861037541776324,1.0,0.4697648425938873,0.3610532533876582,0.0998150188964933,0.9686514301532508,0.0,0.4886320959059562,0.0072951276018749,0.0897532407609915,0.8556506235897235,0.0,0.0123190337729007,0.0274336764861999,,0.0,0.034805130526588,0.4880208288368712,0.0882816537882296,CCCCCCCCCC(=O)N(C)C,2,1.860099506,CCCCCCCCCC(=O)N(C)C
7456,0.5753292386734736,0.7519686242541703,0.007668401987371,0.1188480756650517,0.4689044795722129,0.0,0.13564576317899,0.0375348152282417,0.3530544916344289,0.3418530622482424,0.0240132426254404,1.0,0.5661907790497063,0.3574480523475014,0.2088689629417066,0.8492523936194859,0.0,0.5038598397597984,0.0160449704567087,0.0771579557920398,0.7168332223567876,0.0329187911945135,0.0280306456955122,0.1752233545143827,0.0479013483916122,0.0181800994548129,0.1745016992865719,0.5353469512659711,0.198311466319198,CN(C)CCCN1c2ccccc2Sc2cccnc21,2,2.67014848,CN(C)CCCN1c2ccccc2Sc2cccnc21
1736,0.5743021218640239,0.9391270699986994,0.0197351491518042,0.2663069158333273,0.5169213028296565,0.0354438884111308,0.0660275370560776,0.0306991626186793,0.3488832988938224,0.3941939324559954,0.0187556297499695,1.0,0.6402493243692756,0.357017394088426,0.2593014441899227,0.9488884494663158,0.0056825382207575,0.4075337071516818,0.0179055692246906,0.1280632632804941,0.8558662193625719,0.0352403139220813,0.0392080367894637,0.2649998975730134,0.0992852585550826,0.0150851323403774,0.2040017885560843,0.4879708634519536,0.1059258263359767,CC1=CC(=O)N2CC(=O)N(C)c3ccc(Cl)cc3C2(c2ccccc2)O1,3,1.6917532,CC1=CC(=O)N2CC(=O)N(C)c3ccc(Cl)cc3C2(c2ccccc2)O1
10243,0.5732443646343135,0.4710115853319995,0.0103010748431283,0.3425448032825968,0.0971598494714073,0.0,0.0039136482011602,0.006678571760182,0.3489240652223701,0.1748122244706697,0.0103079165089854,1.0,0.4507770476196715,0.3636915563692491,0.0474814469402334,0.9817466144487044,0.0,0.7602152586972308,0.0093460965140712,0.0,0.4279748279701733,0.0,0.0053280179848159,,,0.0,0.0174246580336389,0.5357767125493663,0.3343001506938147,CCN,1,2.0519720830000003,CCN
9614,0.5769664789134781,0.937862912828532,0.020380450919456,0.0212427982905984,0.4240234037357253,0.0335766908642588,0.1429066320039248,0.014436951364793,0.32535862143814,0.4687875536247013,9.134120781371808e-05,0.8710521433109136,0.8461238277061844,0.357226840296788,0.2880678942773235,0.8269886076499556,0.006668792743928,0.4497510003032994,0.0335410642768628,0.135832202328131,0.8541124786946085,0.0144410045370474,0.0437909447131848,0.0966308864047853,0.0239506741958061,0.0052359735152472,0.2040017888268159,0.4882526358108784,0.067900580758495,COP(=S)(OC)Oc1ccc(Cl)cc1C#N,2,2.443527396,COP(=S)(OC)Oc1ccc(Cl)cc1C#N
10338,0.9958092088239534,0.9599273345364404,0.0423484233654664,0.2340911891394523,0.5685968403935481,0.1052465722117844,0.010851999544656,0.0594661857529971,0.3468282462022056,0.4109562446414779,0.1143410159010785,1.0,0.5965348011978284,0.3575750976998734,0.1898098463156873,0.9515813696638212,0.0816313646850823,0.4192852913989729,0.0384224421256801,0.159736675382069,0.995291202527156,0.1063076003101292,0.0539666372486801,0.2446055381713829,0.1546293487034529,0.0728268789582133,0.0608378391353906,0.4132079073738012,0.0,CC(=O)OCC(=O)[C@@]1(OC(C)=O)[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,2,2.217072266,CC(=O)OCC(=O)C1(OC(C)=O)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C
626,0.581581840877827,0.7464462226409201,0.0366080088679506,0.3326732014187485,0.4009142142350985,0.0366770776463699,0.0109260450406014,0.0233602566484675,0.3468509026438297,0.4529137087181955,9.134120781371808e-05,1.0,0.7104181017120292,0.3572245228593155,0.2381518554863662,0.9499837868165004,0.0108118540460491,0.5251960390204644,0.0332142023311362,0.0573707352497811,0.9952011133260515,0.0111366982474116,0.0357254097134718,0.0912074114891395,0.0426752498792811,0.0052359735152472,0.0349613942633728,0.485286165814957,0.1748373951205691,CNc1ccc(C(=O)O)cc1[N+](=O)[O-],2,1.85312429,CNc1ccc(C(=O)O)cc1[N+](=O)[O-]
8991,0.4422935152870073,0.7082010981726474,0.0104119242265286,0.2953846032022231,0.2680811909648863,0.0235816948864559,0.0660244439076191,0.0117205601356529,0.3473139594224906,0.4623254802996037,0.0295314241124171,1.0,0.6583267817980005,0.3622418064955795,0.1798384083770821,0.9743456182733335,0.0053882380972159,0.4253797158316861,0.0094466694204486,0.0507512939755475,0.8565454061967659,0.0,0.0173885792514852,,0.0072535438822354,0.0,0.2040017815876712,0.4879544548020397,0.0,CC(C)OC(=O)Cl,2,2.2596569630000003,CC(C)OC(=O)Cl
390,0.5828564633206741,0.7075204260772665,0.049474455155486,0.2835757731473033,0.3663109788741753,0.0617411749507936,0.0050613653900085,0.0350366663493722,0.3468281064868619,0.3902150569175344,0.0090982735100735,1.0,0.7175033863065343,0.3626665503756016,0.1973503849511866,0.9762764603352532,0.029272310360336,0.561676016104397,0.0448878432499416,0.0,0.9953600864191922,0.0,0.0542590744937665,0.0258174941318504,,0.0,0.035041459885263,0.4847040888294771,0.2066250682092117,O=[N+]([O-])OCC(O)CO[N+](=O)[O-],2,2.232931718,O=[N+]([O-])OCC(O)CO[N+](=O)[O-]
4668,0.5752320385833121,0.7732948325571329,0.052748470872345,0.2839830434655366,0.6330672243356343,0.0944694717087177,0.0660280766979676,0.0795000187129953,0.3488705610296628,0.4115003199389812,0.0965032060101193,1.0,0.6064962445158635,0.35661997998319,0.2059733117788747,0.9469823937902124,0.0237105185151159,0.3751061375269904,0.0478583358775883,0.2325657813927572,0.8571963003547253,0.0710186641172733,0.0764380618820801,0.5302742910316497,0.2069938921597053,0.0387153170064431,0.2040017988701991,0.4878635337449085,0.0776583653192948,CCCN(CCC)C(=O)C(CCC(=O)OCCCOC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12)NC(=O)c1ccccc1,2,3.08291824,CCCN(CCC)C(=O)C(CCC(=O)OCCCOC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12)NC(=O)c1ccccc1
3868,0.5747778989937868,0.7481589598618494,0.0160810784061442,0.2928092874280799,0.482722788063406,0.0237243870493498,0.0660858358150628,0.0313328362698321,0.3489129100301036,0.4040341784311313,9.134120781371808e-05,1.0,0.6799349948807772,0.3572652766884544,0.2685713372313497,0.9501211131640056,0.0118497788694004,0.5101841338574207,0.0145902552037499,0.0860024547050709,0.8558547770848579,0.020597102299143,0.0374500394797584,0.1841381939131308,0.0776295671536904,0.0122172715355769,0.204010607747636,0.4879713047014826,0.119678642020582,CN(C)C(=O)N(C(=O)c1ccccc1)c1ccc(Cl)c(Cl)c1,3,1.65283403,CN(C)C(=O)N(C(=O)c1ccccc1)c1ccc(Cl)c(Cl)c1
2566,0.4422897443430165,0.7401140494328543,0.0184207921772006,0.2929167004610559,0.3996730999875173,0.0362157852837298,0.0660272666717111,0.0174293772923597,0.3472923138555058,0.448482917835045,0.0295314241124171,1.0,0.6245599134452943,0.3572145492524238,0.2260560282562106,0.9497217302518574,0.0119837555257806,0.3950346640871579,0.0167130619062157,0.0219728006738215,0.8556803980258293,0.0161929921688284,0.0236847153684929,0.0850112728355807,0.0562755487149115,0.0052359735152472,0.2040017839140147,0.4879370290476327,0.0,Cc1cc(Cl)ccc1O[C@H](C)C(=O)O,2,2.311,Cc1cc(Cl)ccc1OC(C)C(=O)O
356,0.4423423974239724,0.7407511922431281,0.0177200657178487,0.285324470414076,0.4267803017345104,0.047020697610018,0.0109702018849214,0.0129637405902074,0.3473359298858698,0.4552970237091003,0.0390059038209979,1.0,0.5570410521950523,0.3572223495934619,0.1998520517501386,0.9498554554720468,0.0,0.4165618779910248,0.01607729746233,0.0302896683678868,0.8565902232526131,0.0265030687965787,0.0257068529540978,0.1346445658302704,0.0562755487149115,0.0126407582727362,0.0348451351088659,0.4879225440391393,0.0,CCC(OC(C)=O)c1ccc2c(c1)OCO2,3,1.37833928,CCC(OC(C)=O)c1ccc2c(c1)OCO2
6836,0.5760621171583777,0.7116960761618177,0.0133098438211365,0.3181581208592857,0.3385720945021622,0.0119687072536806,0.0092860283930802,0.0267640028338221,0.3527080130370474,0.3125799972010584,0.0095658209163945,1.0,0.592255060923302,0.3587071146287098,0.1468348678466545,0.9572951884434494,0.0,0.458974357081024,0.0120759325443149,0.0286317194552897,0.8542964189091947,0.0063445084526332,0.0192691881670292,0.0451049125951579,,0.0111071771362334,0.0347790482734179,0.4877156462486633,0.2463582478149306,CON=CC1=CCCNC1,0,4.0675233980000005,CON=CC1=CCCNC1
10821,0.4415292963496451,0.740749807469642,0.0292325659652803,0.2946545216181895,0.5475814524950554,0.0937560108942482,0.0109426986545261,0.0737174405806455,0.3524254231372971,0.4554985152660461,0.0677038911330104,1.0,0.5267123638910837,0.3572508862359759,0.1428510199222161,0.94998955484044,0.006243389911178,0.4197863347620054,0.0265225121675257,0.0821457561952929,0.8547971365804308,0.0265030687965787,0.0536696970819691,0.1692567371567631,0.0426752498792811,0.0126407582727362,0.0348330025353265,0.4881024777904661,0.0,CCCCOCCOCCOC(OCCOCCOCCCC)c1ccc2c(c1)OCO2,2,2.094906187,CCCCOCCOCCOC(OCCOCCOCCCC)c1ccc2c(c1)OCO2
1441,0.5760741104055536,0.7399230600104479,0.0241612066747164,0.3266703143278595,0.3725031251828763,0.011719501361781,0.0083882961441694,0.0168178322135737,0.3526359037856085,0.3475694819108256,0.0302735197050079,1.0,0.6115805547589429,0.3594596663109922,0.1595795936185411,0.9612185330929838,0.0,0.4983722338230033,0.0219213017007596,0.0803519378308997,0.8532400115015686,0.0161929921688284,0.0255158057375301,0.0491493113219129,0.0239506741958061,0.0031415841091483,0.0347525582971214,0.4882402937415323,0.2991071291705556,CCOCc1cnc(C)nc1N,2,2.0618994390000003,CCOCc1cnc(C)nc1N
230,0.4422888370062867,0.7457190377445732,0.0184207921772006,0.3354505676244479,0.3726619385900255,0.0362157852837298,0.0109177498029103,0.0179377671254238,0.349148489850996,0.4305303355212745,0.0103079165089854,1.0,0.5597969873106867,0.3572517173588529,0.2076249197266739,0.9499944911320632,0.0059250464290919,0.414438399885272,0.0167130619062157,0.0,0.8565240055777515,0.0115556796277628,0.0180905468686394,0.0845762194576071,0.0345428495674741,0.0060459814369954,0.0348408847600351,0.4879420374836212,0.0,CCOC(=O)c1ccccc1O,2,2.09999437,CCOC(=O)c1ccccc1O
7259,0.5769673832028459,0.7425118566335271,0.0234842336546645,0.2692280449721782,0.5374551682618212,0.0353011962482369,0.066027662256145,0.0060968568336358,0.3253582403435121,0.4106460083430764,0.038263808228407,1.0,0.5805079406098537,0.3572003059314187,0.2490310357354371,0.9496953324150704,0.0178577838079798,0.4114874894061917,0.0213070885939548,0.0463115495032625,0.8565734167986975,0.0273101298413936,0.0311293997035217,0.3333251447108794,0.1287965852653858,0.0190732608943206,0.2040017900422688,0.4879393642720737,0.0363194742629576,CC(C)C(C(=O)OC(C#N)c1ccc(Oc2ccccc2)cc1)c1ccc(Cl)cc1,1,2.968977607,CC(C)C(C(=O)OC(C#N)c1ccc(Oc2ccccc2)cc1)c1ccc(Cl)cc1
11503,0.5886691981552568,0.7381933432512915,0.0233456719254141,0.3253012165658689,0.4379073468091156,0.0354438884111308,0.0106848377086669,0.0245209915167949,0.3488869779572802,0.4417173658728921,0.0197823962175663,1.0,0.6461673461881665,0.357451492392577,0.2294693202251954,0.9510930833823212,0.0059250464290919,0.4155865061349282,0.021181372460983,0.0,0.856585094689222,0.0330126045642446,0.0324074440077006,0.1129024118350578,0.0380193254137702,0.0178181601809275,0.0348439191345999,0.4879127813899273,0.1576919287033165,CCOC(=O)C1=NN(c2ccccc2)C(=O)C1,2,1.821867108,CCOC(=O)C1=NN(c2ccccc2)C(=O)C1
10501,0.4427599647614073,0.940983575350742,0.0135157069617371,0.0308988481775953,0.2955057826082213,0.0208265225705754,0.1359831365488942,0.0148958639436175,0.3457412268007578,0.4070774423503006,9.134120781371808e-05,1.0,0.8529071077525663,0.3607568171636254,0.3153121610180703,0.8447525014371845,0.0097643157379881,0.5235902321768295,0.0152727142113108,0.0515826344110192,0.8550177643878163,0.0,0.0292063022438291,0.0129087470659252,,0.0,0.2040106130938539,0.4879911504935702,0.0,CS(=O)(=O)/C(Cl)=C\Cl,1,3.458,CS(=O)(=O)C(Cl)=CCl
1860,0.5747418466961436,0.7465588608472382,0.01821097013005,0.2926816722752067,0.3769982769673479,0.0109284999221816,0.0660853778469507,0.0051008047451051,0.3490435939868586,0.5028266094926332,9.134120781371808e-05,1.0,0.7844829475957367,0.357385194606631,0.385470288647247,0.9504468624838106,0.0057133850297982,0.4267264348608468,0.0165226917620013,0.0265388823119662,0.8580254479579313,0.0397750538281504,0.031006164588634,0.0785322141342744,0.0668855020008918,0.0132144608261611,0.2040106000925894,0.4877817939752576,0.1052851579708233,O=c1[nH]c2cc(Cl)c(Cl)cc2o1,2,2.4645576730000003,O=c1[nH]c2cc(Cl)c(Cl)cc2o1
4980,0.6155231438921935,0.9391397624395388,0.0359033235020487,0.2424428963284575,0.5061388734997689,0.0363222990127356,0.0114961999026949,0.0423667386577878,0.3413643390626306,0.3939784112755353,0.0539597144001994,1.0,0.6418345975733948,0.3568720372731074,0.2216687832367648,0.9481749373767449,0.0060587090966886,0.3922420086024224,0.032574845997737,0.1218365494528408,0.8559073604046796,0.1011224567298299,0.0453840872684759,0.2595173812370613,0.1700616527906663,0.0443920536426887,0.0347827862999441,0.4877014543295536,0.2010462943060004,CN1CC[C@]23c4c5ccc(ON=[N+]=[N-])c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,1,3.721299912,CN1CCC23c4c5ccc(ON=[N+]=[N-])c4OC2C(O)C=CC3C1C5
11220,0.5886728328689423,0.7545591384447313,0.0326055543458896,0.261507321200241,0.4998541848421582,0.0488498756810038,0.0660255533612405,0.0400064622762029,0.3491094705908412,0.4014974871897601,0.0169409618000623,1.0,0.6798510688307388,0.3572289100805441,0.2568974593018164,0.949926326870043,0.0230516626672989,0.3755152378942712,0.0295828020330094,0.024338748829441,0.8556683992677996,0.0873922448989201,0.0440305210319783,0.197213060592647,0.1418050180173428,0.0592935768164324,0.2040017873206888,0.4880004114811479,0.1108995351965922,COc1ccccc1C1C(Cl)C(=O)N1/N=C(\O)c1ccccc1O,2,1.995973474,COc1ccccc1C1C(Cl)C(=O)N1N=C(O)c1ccccc1O
13207,0.5825757660552873,0.7390409244433039,0.0360498030443991,0.2598962434306154,0.3916680912161508,0.0606266353975958,0.0065301395999486,0.0484059041762167,0.3473424910455627,0.3895211851594929,0.0361190704168532,1.0,0.6829831089276884,0.3614259738722746,0.1912933475961296,0.9703487365897028,0.0292837411658933,0.5033239309995213,0.0327077459097358,0.0,0.995203238426106,0.0526132774166092,0.0439830328254837,0.0554854058182344,0.0575264994862477,0.0341798557491668,0.035015176332695,0.4847918860677431,0.0963851602605376,O=[N+]([O-])O[C@@H]1COC2C1OC[C@@H]2O,2,1.978,O=[N+]([O-])OC1COC2C(O)COC12
8002,0.5877888094750177,0.939849231182506,0.042910588095568,0.0319748117606509,0.4104624122524174,0.0439527021689362,0.1359162049603332,0.0301247736143009,0.345733271942701,0.448594174454157,9.134120781371808e-05,1.0,0.7972811655951105,0.358259367644364,0.2338417814244517,0.8462746088631191,0.0217397039319896,0.5381198493738535,0.0419424938488891,0.0785581194665064,0.8557246703076272,0.0051802694592421,0.0493454393327634,0.0612533319278681,0.0145070877644708,0.0054076901935295,0.174551688973874,0.4879044220582259,0.2480238501795343,O=C(NNCS(=O)(=O)O)c1ccncc1,3,1.364006386,O=C(NNCS(=O)(=O)O)c1ccncc1
5071,0.5773381136341411,0.934992470448156,0.1744967240048298,0.2704557898239121,0.7284814989673989,0.1556096174030781,0.011904520954411,0.1900300162665091,0.3488723954012439,0.42302323374853,0.2446377726360676,1.0,0.6341452271091607,0.3566594549906864,0.1770962593403104,0.9472061775909576,0.1195557634637822,0.4954967603196982,0.1583197140855946,0.3250798684724418,0.857354594922945,0.0909913727704076,0.1826986115028776,0.0,0.0,0.0665860596814138,0.0349134016893068,0.4879708538304171,0.2231041159820676,CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1,1,3.491167969,CCNC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(COC(C)(C)C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1
4911,0.4437584852103251,0.9378656596485118,0.0296799224054316,0.0307405342027046,0.4656206805642287,0.0557996044339642,0.1357305103730907,0.0134201716986649,0.3490024107944016,0.5704338670269118,0.0205244918101572,0.8330079640383009,0.6380337107091026,0.3566852063732282,0.2215473336886146,0.8698213480222338,0.0133485723954359,0.4062420574161351,0.0304520392952712,0.0766411871666758,0.8580898759683833,0.0271300214423139,0.0457229593812756,0.1303997277613872,0.0380193254137702,0.0089383658939917,0.1650821913227336,0.487733949689585,0.0,CCOP(=O)(OCC)Oc1ccc2ccc(=O)oc2c1,0,4.012154787,CCOP(=O)(OCC)Oc1ccc2ccc(=O)oc2c1
8738,0.5751575205354345,0.7121047413085551,0.0015360557414042,0.2983388926994379,0.4688609408564992,0.0112994889368166,0.0098664327318573,6.257541731269304e-05,0.3526653263707969,0.4351543144873347,0.1438756045530237,1.0,0.4096376873368137,0.3581917879310358,0.1155691658903589,0.9548411934682344,0.0,0.606516755584678,0.0013936531312296,0.0811672995092941,0.576316137723349,0.0125062767852494,0.0073200343883704,0.0369935035099096,,0.0060459814369954,0.0176102359610737,0.535317397527446,0.065612407199879,CCCCCCCCCCCCCC[n+]1ccc(C)cc1,1,3.065228552,CCCCCCCCCCCCCC[n+]1ccc(C)cc1
6357,0.4399813715867058,0.7087540163621943,0.011662938696332,0.2717452085578242,0.4198072826322179,0.0243535917590549,0.0078350673832089,0.0247526921573888,0.3524211114308566,0.2860460373637851,0.0886045891416749,1.0,0.4369034897228574,0.3603270859669453,0.0929819136784491,0.9650952619269034,0.0,0.4972425588541542,0.0105817065067078,0.0,0.8533582099387931,0.0,0.0122890133048649,0.0991790191637407,0.0287632497431238,0.0,0.0347571675004784,0.4882129044712521,0.0,CC(C)CC(C)CC(CC(C)C)OCCO,3,1.610418947,CC(C)CC(C)CC(CC(C)C)OCCO
12820,0.5761586843195234,0.7519065008674,0.0107088422177794,0.284234139730055,0.5063112697012484,0.011719501361781,0.0661505655838577,0.0097176174564247,0.3544856422815772,0.3473164532725311,0.0285046576448203,1.0,0.6771393596683389,0.3572428464177929,0.3033231066364646,0.9497475446915088,0.0,0.4729074010601289,0.0097160611339595,0.1907880709912337,0.8533603861389247,0.0367900944679715,0.0442811207369482,0.2595913530613989,0.0956011684551894,0.0163957748364856,0.2040281673479118,0.488240246080189,0.1047228726218727,Clc1ccc(C(Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1,3,1.871046218,Clc1ccc(C(Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1
2428,0.4422733584026248,0.941301411915054,0.0104119242265286,0.2398768097345842,0.4617142645157737,0.0235816948864559,0.0098267116656838,0.0117588753081838,0.3472819823347253,0.391980025839192,0.1068114529662458,1.0,0.455786762203426,0.3595449692623927,0.1333473612394092,0.96125165861033,0.0,0.4124580804646482,0.0094466694204486,0.0561790697707233,0.8566090105764017,0.1153863989039921,0.0121666756453038,0.1037055052248152,0.0271744562574519,0.1215714080570602,0.0348393465067927,0.4879542718762004,0.0,CC(=O)OC1(C)CCC23CC1C(C)(C)[C@@H]2CC[C@H]3C,3,0.7714831940000001,CC(=O)OC1(C)CCC23CC1C(C)(C)C2CCC3C
10838,0.4425996625845374,0.9376448369457608,0.0208238484530572,0.0099029299571023,0.4606888781988354,0.0471633897729119,0.1444690448756659,0.0433486644972025,0.3488773502808008,0.4180466818193959,0.0574367658490118,0.9195045992915412,0.6662036004384889,0.36194745195033,0.1795363603977428,0.8198954064945446,0.009619614690989,0.4095260535564287,0.0521183168405739,0.0,0.8568326561773495,0.0,0.0505864220051226,0.0586409816170742,0.0239506741958061,0.0,0.1749967314466783,0.4878635238220613,0.0,CCCSP(C)(=S)SC(CC(=O)OCC)C(=O)OCC,2,2.713740177,CCCSP(C)(=S)SC(CC(=O)OCC)C(=O)OCC
6109,0.4414305238629226,0.7458793594612796,0.0227755893822126,0.3337226631380458,0.3574748821040365,0.0371303743192227,0.0109733966267101,0.016232995519964,0.3473414481957794,0.380005900977962,0.0103079165089854,1.0,0.5733614279738942,0.3572059014336658,0.2254442081869488,0.9497310690037052,0.0,0.5282854030956703,0.0206641403710421,0.0265388823119662,0.8556419105756085,0.0154168328399009,0.0173331624800659,0.0881771096099518,0.0456588129002588,0.0052359735152472,0.034807889085592,0.4880068735674274,0.0,CC(=O)c1ccc(O)cc1O,2,1.730482667,CC(=O)c1ccc(O)cc1O
5532,0.5732469796139317,0.7514014919336917,0.0103010748431283,0.3275500049701584,0.3211559023684959,0.0,0.0112319834653102,6.257541731269304e-05,0.3542930050792212,0.301984837813879,0.0205244918101572,1.0,0.4751170418987293,0.3569641980619423,0.165894862687515,0.9487109150775992,0.0,0.5883493395008139,0.0093460965140712,0.024880933399369,0.6007899309836722,0.0179449798006093,0.0057996577049449,0.0591963696329168,0.0345428495674741,0.0052359735152472,0.0174252430502931,0.5357765659809792,0.1212975413034149,Cc1cccc(N)c1C,2,2.114492019,Cc1cccc(N)c1C
12148,0.4410190128129907,0.937865652063158,0.0109622122369801,0.0212420868387024,0.4633802330775637,0.0335766908642588,0.1429067467134803,0.0134201716986649,0.3515893835361184,0.4690997890125588,0.0205244918101572,0.8673454856284293,0.7695253069718127,0.3571033292394949,0.2699557679647776,0.826988818228512,0.006668792743928,0.4502192875503328,0.0249959591242973,0.1221788406810258,0.8541194234556605,0.0154168328399009,0.0504518372666499,0.1144646203210209,0.0456588129002588,0.0052359735152472,0.204019381499182,0.4882696295082716,0.0,CCOP(=S)(OCC)OC(=CCl)c1ccc(Cl)cc1Cl,0,4.574772988,CCOP(=S)(OCC)OC(=CCl)c1ccc(Cl)cc1Cl
11050,0.5735981632997562,0.9388579900830688,0.0127714325303351,0.2531643793364414,0.4688941161649723,0.0126340903972739,0.0115010904437869,0.0184566802541632,0.3555686762103761,0.3199372971814271,0.0273051373346444,1.0,0.4976753699907932,0.3569601950817696,0.1920268691475707,0.9486280001930296,0.0055595223406923,0.6033812980161536,0.0115874355704818,0.0,0.7121931888787931,0.013458734850457,0.012664835319196,0.1965635405496469,0.0217606316467063,0.0296705165864011,0.0347353909663055,0.4883121516334496,0.0626260713414393,OC(c1ccccc1)(c1ccccc1)C1CCNCC1,2,2.361162944,OC(c1ccccc1)(c1ccccc1)C1CCNCC1
4100,0.9956554820724192,0.7078018169771633,0.0104119242265286,0.3364588154701312,0.2393144360165433,0.0344440473825803,0.0037145872472549,0.0200312889710894,0.348939431101894,0.44891254176952,9.134120781371808e-05,1.0,0.6975044420971118,0.3638681021303455,0.1636626824639763,0.981648920579856,0.0125501492673983,0.4082977072457758,0.0094466694204486,0.0,0.9949608236449292,0.0,0.0172466142091056,0.0129087470659252,,0.0,0.0608287399602694,0.413259710591506,0.0,COC(=O)CF,0,4.420045382,COC(=O)CF
4213,0.4422777795029815,0.7399663665522639,0.0184207921772006,0.2841147938576386,0.411303477396727,0.0362157852837298,0.0660690423680242,0.0179377671254238,0.3472920176996107,0.4071726979889879,0.0103079165089854,1.0,0.6687416243388375,0.3574575598116969,0.2580297960155567,0.9507419769951548,0.0117990747112911,0.3831430458800606,0.0167130619062157,0.0219728006738215,0.8556700592200646,0.0161929921688284,0.0296042956149753,0.1062137732229524,0.0482413063969174,0.0052359735152472,0.2040105745663882,0.4879385810074641,0.0,CC(COc1ccc(Cl)cc1Cl)C(=O)O,2,2.493271536,CC(COc1ccc(Cl)cc1Cl)C(=O)O
11565,0.442272286298466,0.7300502286149299,0.0104119242265286,0.3501200038629803,0.4255528596886598,0.0235816948864559,0.0111675017367414,0.0060968568336358,0.3491615313065635,0.4227893965093058,0.0103079165089854,1.0,0.5049650571239144,0.3572189134567035,0.2441408048257795,0.9498754954420768,0.0,0.4479083641130929,0.0094466694204486,0.0,0.8566160961813998,0.0176865462444915,0.0126454334043154,0.1563327747576514,0.0305022958324329,0.0130272794573251,0.0348393223651563,0.4879543248691703,0.0,Cc1ccc(OC(=O)c2ccccc2)cc1,2,1.904582156,Cc1ccc(OC(=O)c2ccccc2)cc1
4150,0.5751637683793829,0.7411761844827384,0.026924523446624,0.112687945488865,0.4036679637820339,0.0118621935246749,0.1358733734388701,0.0171798908734268,0.3473417220720318,0.3367825078041006,0.0476466162820331,1.0,0.6782216227165012,0.3599692602039992,0.1966325443230355,0.8450712307785578,0.0,0.5483675188555568,0.0345719365672311,0.1061471234654442,0.8556417098386813,0.0365651943486784,0.0315924882465643,0.0927653101892381,0.0531290427330158,0.0407851464259016,0.17451254976115,0.4880207349524207,0.2581720491606026,CC(=O)NC1CCc2nc(N)sc2C1,2,1.885388353,CC(=O)NC1CCc2nc(N)sc2C1
6704,0.5815762321925801,0.7463067490935644,0.024386864348067,0.2962865386802403,0.4654429765402215,0.0356197964479831,0.0660692293216924,0.0122266648788392,0.3473140856619153,0.4718837679046183,9.134120781371808e-05,1.0,0.7289271715475092,0.357421653590908,0.3076548015578682,0.9506908166543878,0.0048868076169572,0.3845347029199951,0.0221260394030279,0.075050565297754,0.9952014428648074,0.0281058497451674,0.0429957056324797,0.1710297603527757,0.0681847567205208,0.0104719470304945,0.204010578607017,0.4852864140317308,0.0631948820581577,COc1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-],3,1.4970576919999998,COc1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-]
3826,0.577770552752251,0.9352188440507496,0.0342524594706941,0.2714546465761622,0.4372837097638097,0.0,0.0660245925720078,0.0268840865872366,0.3253822233495475,0.3796442598524784,0.0565618769293382,1.0,0.6543025695491218,0.3609847986757283,0.2163771264915203,0.968985655594246,0.005497857406268,0.5101183937835913,0.0310770280706165,0.0264315859727644,0.7233423880456278,0.0280806185998005,0.0449975129749373,0.0447584650976981,0.0345428495674741,0.0164830518372659,0.2040017851665745,0.5348288436743875,0.4331068090403818,CC(C)(C#N)Nc1nc(Cl)nc(NC2CC2)n1,1,2.940222711,CC(C)(C#N)Nc1nc(Cl)nc(NC2CC2)n1
186,0.5749750663331408,0.9374268486677308,0.0196916011797541,0.0273153162611868,0.5005084765496045,0.0231566071721986,0.1359336741902265,0.03825291978543,0.3488218333287548,0.3784299231538104,9.134120781371808e-05,0.8889057054199764,0.6713679627572473,0.3569987425260715,0.2459754033766851,0.8646768608182916,0.0070889398346808,0.4904631048192263,0.0213897020527648,0.0706502983327036,0.8556658134897354,0.0208887368729383,0.0387617963336847,0.2534833078383113,0.0936448175713002,0.0122172715355769,0.2040017893875108,0.4880060760747641,0.1119309639322073,CP(C)(=O)CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21,2,2.064483269,CP(C)(=O)CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
6975,0.4422727632907914,0.9363769357713964,0.0227755893822126,0.2642872275224965,0.4657881309707521,0.0371303743192227,0.0660274437505276,0.0164210811358595,0.34729903941446,0.4026410372818895,0.0841520155861297,1.0,0.5575892082039148,0.3569879767345992,0.1863794794011913,0.9486442852531431,0.0114845687697843,0.5810901055889186,0.0206641403710421,0.0219728006738215,0.855654611257622,0.0176062723323748,0.022897479597589,0.1901141556804158,0.0517037519942984,0.0274503277877142,0.2040017861900492,0.4879408704667909,0.0,CC(O)(CC(=O)O)c1ccc(C2CCCCC2)c(Cl)c1,2,2.472455117,CC(O)(CC(=O)O)c1ccc(C2CCCCC2)c(Cl)c1
12224,0.5816739177915318,0.7295027972351695,0.0221817533997109,0.1140679592344653,0.3000971396437668,0.012180793724421,0.1358730744306959,0.0100777062328915,0.3473835282718828,0.5020711969617014,9.134120781371808e-05,1.0,0.8753986084830683,0.362247607116418,0.3418994761489007,0.8451143772192969,0.0048868076169572,0.4270279953522331,0.0302688529300838,0.0235364677219564,0.9952006663919905,0.0146520146520146,0.0310757455771474,0.0129087470659252,,0.0099345612458998,0.1745125460982481,0.4852883883056379,0.3109200611618864,O=[N+]([O-])c1nccs1,1,2.977650188,O=[N+]([O-])c1nccs1
12181,0.5890351673108707,0.7167067840523551,0.0356816247352481,0.1184584690406263,0.4649864962575833,0.0235816948864559,0.1356453159463986,0.0219259873412682,0.349028423385106,0.3833519201660006,0.0075075814696544,1.0,0.785735983565396,0.3574603102750873,0.276763459209512,0.849359686016444,0.0,0.4313584536021158,0.041461180654083,0.0485116829857878,0.8556607764022104,0.0228668157037336,0.0505354142876715,0.145029101760683,0.034429473411938,0.0096735702991928,0.2040017885210143,0.488009828834547,0.2386287592886319,NNC(=O)CSc1cc(Oc2ccc(Cl)cc2)ncn1,2,2.589343511,NNC(=O)CSc1cc(Oc2ccc(Cl)cc2)ncn1
3270,0.5778676277076238,0.7194988029674474,0.046212316158277,0.3761050334734756,0.3207102610655415,0.0,0.000796353207489,0.01517726340069,0.3545202965712821,0.3802291785400743,9.134120781371808e-05,1.0,0.5930690893729846,0.3658451886650511,0.1899257877609335,0.9952328254937048,0.0,0.5695778418676891,0.0419281262908352,0.0,0.7226783463913204,0.0179449798006093,0.0369898002945446,,0.0217606316467063,0.0024334605870882,0.0178453850417597,0.5349993398484856,0.773627006505411,Nc1nc(N)nc(N)n1,2,1.556726248,Nc1nc(N)nc(N)n1
224,0.9960895143777246,0.93610986377951,0.0,0.2470297839547983,0.2713724998723041,0.0217247049922487,0.0663041983499701,0.0103917792287625,0.3522656307922158,0.4361539174622513,0.0151688587444089,1.0,0.7425946252695479,0.3640391888374616,0.4268436731089768,0.9817569330331236,0.0101422204129958,0.6869972681455235,0.0,0.0,0.9959038412834847,0.0,0.0275574343173061,,,0.0,0.204022471867082,0.4132243305588338,0.0,FC(F)(Cl)C(Cl)Cl,2,1.712207389,FC(F)(Cl)C(Cl)Cl
2141,0.6042926363214904,0.726467245065349,0.0505037708584888,0.2866066616205681,0.3667041010333994,0.0599286159573012,0.0051485274915468,0.0412039059498493,0.341353507310295,0.6542857709086833,0.0090066018551187,1.0,0.7418396671375578,0.3625250930962916,0.1933075740138106,0.975559341053945,0.0244050328731331,0.4245212789063617,0.045821734523446,0.0,0.8565801484722999,0.0,0.0410246865436995,0.0373124423275891,0.0190096627068851,0.0,0.0348570590245675,0.4878636405040772,0.2750649104361143,N=[N+]=CC(=O)OCC(N)C(=O)O,1,3.010439643,N=[N+]=CC(=O)OCC(N)C(=O)O
3222,0.4422833485562194,0.9389475549295684,0.0227755893822126,0.2649035491653992,0.4419301452845053,0.0371303743192227,0.0121980691403154,0.0164210811358595,0.3473497327472535,0.444512833841585,0.0083561779174827,1.0,0.5355225720483052,0.3567017356070499,0.2744752229012882,0.9473821344923388,0.0114845687697843,0.5887610301725055,0.0206641403710421,0.048677497658882,0.855659559772439,0.0704543194224146,0.0172940148918015,0.1928548861276566,0.0823457121221682,0.0342425737119031,0.0348404820628745,0.4879394660730467,0.0,O=C(O)C1(O)c2ccccc2-c2ccccc21,3,1.354552115,O=C(O)C1(O)c2ccccc2-c2ccccc21
8824,0.5734174348477714,0.7033420263260498,0.0206021496862566,0.2885395136972511,0.204328640270571,0.0,0.0053112467087995,0.0127861782699873,0.3521601520351288,0.2258616110784141,0.0192231771562905,1.0,0.4839649158492892,0.362377385341777,0.0633085959203113,0.9753894918277878,0.0,0.7370092419438488,0.0186921930281424,0.0550633054280542,0.4430904903993729,0.0,0.0110347399689586,0.0129087470659252,,0.0,0.0174370364255422,0.5357230141867092,0.4154169800105194,CC(N)CN,2,1.623231714,CC(N)CN
2536,0.5884480339415628,0.7107053795140563,0.0096557730754765,0.3612412341582047,0.3553067001095742,0.0,0.0106835166715276,0.0063448221743432,0.3417804962044319,0.3089988666221347,9.134120781371808e-05,1.0,0.5286706772879272,0.35745191019548,0.2076822990486773,0.9510939415631736,0.0,0.5844209809114448,0.0087606185233742,0.027187367914746,0.7146497141870941,0.0063445084526332,0.0132428278651272,0.0444267590521937,,0.0069812980203296,0.0183495582376935,0.5302989062766706,0.226610585956294,C=C/C=N\Nc1ccccc1,2,2.32,C=CC=NNc1ccccc1
1604,0.5732478807055135,0.9378641463987027,0.028021140560977,0.0307408961530916,0.4236292330022336,0.0448711045117825,0.135730472711422,0.0134201716986649,0.3516287008443093,0.5703140530745284,0.0205244918101572,0.8400391827515221,0.667096873531444,0.3574341763826474,0.1768016496844989,0.8698216831925122,0.007764696462892,0.4689144719642792,0.0289470375891237,0.024880933399369,0.8551099435886687,0.0125062767852494,0.038827213366155,0.0705551956097089,0.0048356959214902,0.0060459814369954,0.165082189102672,0.4881068902690809,0.0687561278058101,CCOP(=O)(OCC)Oc1ccc(N)cc1,2,2.389547033,CCOP(=O)(OCC)Oc1ccc(N)cc1
6167,0.4408376166836736,0.9356416367024694,0.0146162829826401,0.0283935510572362,0.3842461282242707,0.043801623510549,0.6409608313079467,0.0359242114557167,0.3524258177424201,0.6640970898787316,0.0409576424125007,1.0,0.5671235046169265,0.3637467055331326,0.1302895131167216,0.4911280395822494,0.0089808708801662,0.5060453593094407,0.0132612560837628,0.1156140147317037,0.8543529554238819,0.0,0.033608552629201,,,0.0,0.1399260941892524,0.4882797866118574,0.0,CCO[Si](OCC)(OCC)OCC,2,1.635434552,CCO[Si](OCC)(OCC)OCC
679,0.5737681640269987,0.7141851393724066,0.0095251291593261,0.2944511913533751,0.4364955662166996,0.0,0.0109145266673713,0.006170181927118,0.3530559812278557,0.3211852980787766,0.0294397524574623,1.0,0.4883603756271642,0.3574124324001174,0.1895941287857313,0.9509710014769298,0.0,0.5924858604296032,0.0086420861694294,0.1010743861708717,0.591754164238596,0.0167050473711174,0.0134216353704664,0.1439636728260562,0.024323623532864,0.0130272794573251,0.0174707608119193,0.5356425348757949,0.1486102140119713,CC(C)Nc1ccc(Nc2ccccc2)cc1,2,2.47678174,CC(C)Nc1ccc(Nc2ccccc2)cc1
11957,0.9969777614165328,0.935295744159062,0.0129337476988855,0.2724259623015609,0.3826180444215749,0.0651741149767461,0.0037515341216427,0.0308450583923795,0.3418107321925099,0.4719858734394493,0.0183186704856483,1.0,0.8246854001908694,0.3638800879433614,0.2356500749359192,0.9827301970410712,0.0302252460975109,0.581258229836177,0.0117347030405344,0.0,0.9970728523698984,0.0,0.0524090688327781,,,0.0,0.0609032426954446,0.4130334296127513,0.1919190879599308,O=NN(CC(F)(F)F)CC(F)(F)F,1,2.845257252,O=NN(CC(F)(F)F)CC(F)(F)F
9803,0.9965231735247422,0.9361524147486352,0.0113541439854312,0.275844104119247,0.4386921848738424,0.032587057488373,0.0661215020230349,0.0101390340728975,0.352995943798975,0.5012035117529108,0.0194215811479027,1.0,0.8201813014109894,0.3571270701075487,0.3741892213667749,0.9492107501106696,0.0119117249191058,0.5746541738048506,0.0103015391246565,0.0,0.9966166544198808,0.0534290731485759,0.0480776975782209,,0.1578272880352551,0.012526341759891,0.2040193857973384,0.4131886149345736,0.1507269510614239,Cc1c(Cl)c(Cl)c2nc(C(F)(F)F)[nH]c2c1Cl,0,4.2200371180000005,Cc1c(Cl)c(Cl)c2nc(C(F)(F)F)[nH]c2c1Cl
3465,0.5751804394162809,0.710365483479013,0.0231714800372137,0.3326332425194109,0.2987700250050758,0.0237243870493498,0.0051574658268102,0.0184130652294648,0.3489077106500415,0.4195271382339622,0.0095658209163945,1.0,0.7475267506214778,0.3624521391754631,0.2460275617112469,0.9756091370181608,0.0059863973747327,0.5540483818677402,0.02102332932239,0.027187367914746,0.8558315077691265,0.0146520146520146,0.0246732693768019,0.0277427029091172,0.0072535438822354,0.0049672806229499,0.0348149911682146,0.4879713040539407,0.307395465874924,O=C1CC=NC(=O)N1,3,1.27140787,O=C1CC=NC(=O)N1
11974,0.5741232321010095,0.7462295930328956,0.0452898909321245,0.2831489483396492,0.5696277242022896,0.0833791750566417,0.0113873421884223,0.0675939690826907,0.3471947023856654,0.4258536241286986,0.085351069117711,1.0,0.5903282889214558,0.3570278428838353,0.1888398342272064,0.9489270682584432,0.0357046068396445,0.3761320463852029,0.0410912160341947,0.0567212543406513,0.856723422301933,0.032705149358609,0.0564385672853744,0.3244606146316908,0.1909293142705449,0.0185405797231651,0.0348719189100591,0.4878636102269145,0.0741980604701637,CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1Cc2cc(OC)c(OC)cc2CC1C(=O)O,2,2.094045819,CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1Cc2cc(OC)c(OC)cc2CC1C(=O)O
8366,0.4413985458534326,0.7082010981726473,0.0067578534808685,0.2851011945525444,0.2680811909648863,0.0118621935246749,0.0071466180531771,0.0059087712177403,0.34731395942249,0.2877856176185957,0.0402155468199098,1.0,0.4549299252087643,0.3607852538575244,0.1050752565993125,0.9671965750385336,0.0,0.5191162671911375,0.0061313553995079,0.0280895348853616,0.855636465569798,0.0,0.0055715922330881,0.0258174941318504,0.0072535438822354,0.0,0.0348050392714773,0.4880212173986441,0.0,CC(=O)CC(C)C,2,1.476952185,CC(=O)CC(C)C
8533,0.1295529223320379,0.9352040190567432,0.0,0.2564893525687911,0.3403608046865115,0.0,0.0086246754938089,6.257541731269304e-05,0.3540975349193201,0.2205261078756195,0.0693810815382433,1.0,0.3578440242395344,0.3595204626971755,0.0947694261449321,0.9611685458514048,0.0,0.6725552754346004,0.0,0.0,0.5709138905303184,0.0207210778369684,0.0,0.0537025518953995,0.0072535438822354,0.0128254634190825,0.0021331153897498,0.7894539580887421,0.0,CC1CC(C)CC(C)(C)C1,3,1.14692137,CC1CC(C)CC(C)(C)C1
7628,0.4428212019626321,0.9586339871636684,0.0177200657178487,0.0307356517781679,0.5273983414408597,0.0448711045117825,0.2095224586814958,0.0265973266793062,0.3515328044278915,0.5315685174208612,0.0765284848301975,0.8053038752029363,0.723545241272695,0.3604622863298289,0.2770160592260244,0.8698202979647623,0.0340719189931151,0.5706337715607988,0.0196009410750525,0.1410213460998074,0.8552581466277321,0.0,0.0841574602979729,,,0.0,0.5909674371042238,0.488106827412173,0.0,CC(C)(CBr)C(Br)(Br)OP(=O)(OC(Br)(Br)C(C)(C)CBr)OC(Br)(Br)C(C)(C)CBr,2,2.308975252,CC(C)(CBr)C(Br)(Br)OP(=O)(OC(Br)(Br)C(C)(C)CBr)OC(Br)(Br)C(C)(C)CBr
12382,0.4405177272996337,0.9378579976227062,0.00730814149132,0.015723262083429,0.4323442778637804,0.0223844605761725,0.1437067115777791,0.0260678986645016,0.3513628723386235,0.3739651238751192,0.0073150520623366,0.9041890855069116,0.7580328157310884,0.3574705810241159,0.2560724929525893,0.8234998469931031,0.0056513233957859,0.5259307838870951,0.0398556060415581,0.1559313001712172,0.8535442925688772,0.0125062767852494,0.0445443003322585,0.0797595380646682,0.0048356959214902,0.0060459814369954,0.2040017936923236,0.4882537353372376,0.0,COP(=S)(OC)SCCSc1ccc(Cl)cc1,1,3.516995205,COP(=S)(OC)SCCSc1ccc(Cl)cc1
10206,0.5741370812879072,0.7637663942532571,0.0080405392030721,0.1140129930643661,0.487559171870258,0.0118621935246749,0.1358736302263432,0.0312183955249435,0.3491611492778533,0.3534665293343872,0.0285147803335563,1.0,0.5535242268526336,0.3566181528596726,0.2311463114571616,0.8450309945077205,0.0,0.5315421595671886,0.0174386235879384,0.1096917226253821,0.8556427001896442,0.0438398345244219,0.0197657690680296,0.3322497940299536,0.1569445574089388,0.0404276386449039,0.1745125520314814,0.4880210737891459,0.0600438495151464,CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1,1,2.9342655310000003,CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1
9313,0.5740565518188492,0.7585413488291701,0.0221065341752607,0.2903439724414173,0.4642384987643091,0.0471633897729119,0.0112127655815176,0.039229117050114,0.3488578723847681,0.4197894540997647,0.039656327758634,1.0,0.5780383184058853,0.3569948603607756,0.1716827458238072,0.948861022076858,0.0119220905913562,0.4075736244509421,0.0200571110432642,0.0311036371654511,0.8565984268716547,0.0154168328399009,0.0312015059206739,0.1039931193519447,0.096888819526504,0.0052359735152472,0.0348480457971695,0.4879063021554271,0.0690112089175348,COCC(=O)N(c1c(C)cccc1C)C(C)C(=O)OC,2,2.655489948,COCC(=O)N(c1c(C)cccc1C)C(C)C(=O)OC
3819,0.5777700509755406,0.935218364688225,0.0342524594706941,0.2714549911190811,0.4237963135013446,0.0,0.0660245663155943,0.0273924764203006,0.3253808179189316,0.3793943873867991,0.0389142321660431,1.0,0.6548904768772607,0.3609848067280832,0.204230939237104,0.9689856964408766,0.005497857406268,0.510118454731763,0.0310770280706165,0.0286317194552897,0.7233418158231644,0.0144410045370474,0.0448631000717196,0.0211673651355358,0.0217606316467063,0.0024334605870882,0.20400178478516,0.5348288438229912,0.4586436813879611,CCNc1nc(Cl)nc(NC(C)(C)C#N)n1,1,2.969852776,CCNc1nc(Cl)nc(NC(C)(C)C#N)n1
12485,0.4401434745402848,0.7521967213034063,0.019671806647004,0.2690970572594139,0.424241913379096,0.0369876821563288,0.0114324553340774,0.0242527858339526,0.3524321238757605,0.3359451959687508,0.0397479994135888,1.0,0.5067838395679002,0.3568313534131913,0.1505742519247557,0.9479691797844576,0.0,0.4947687993492231,0.0178480989924749,0.0858965422512135,0.853347798111964,0.0174717961865183,0.0177554778352364,0.1069324488013141,0.0988467927540311,0.0045344860777466,0.0347656333550306,0.4881916400909689,0.0,COC(c1cc(C)c(O)c(C)c1)C(C)CO,3,1.4214103480000002,COC(c1cc(C)c(O)c(C)c1)C(C)CO
12948,0.997848853874449,0.9757073489318856,0.0104119242265286,0.2343978416303934,0.5148665876497251,0.1647922773360726,0.0091268144879802,0.0484457735992895,0.3469629763443281,0.5737036013034901,0.0823411184200572,1.0,0.6977778909450001,0.3588628262481966,0.2510506510657811,0.9578420752056864,0.0530391293493188,0.4237518796674823,0.0094466694204486,0.0243809785274503,0.9978156075379244,0.0,0.0855291065699972,,0.0239506741958061,0.0,0.0609560138960078,0.4130512734251851,0.0,C=C(C)C(=O)OC(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,2,2.33463065,C=C(C)C(=O)OC(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
10906,0.5769744761934719,0.707814138373773,0.0209386567430075,0.292223123373996,0.3133655797735309,0.0118621935246749,0.0660243374174929,0.0185940588978841,0.3252517186667785,0.3584189164156391,0.0095658209163945,1.0,0.7486505402277234,0.3622699963022934,0.2163184206087784,0.9755875972821716,0.0,0.5013866026487819,0.0189975036367881,0.0286317194552897,0.8556415524277245,0.0,0.0234844934639763,0.0233287394257254,,0.0,0.2040017809556069,0.4880208367306879,0.2536353293231465,N#CCCNC(=O)CCl,1,2.553281972,N#CCCNC(=O)CCl
13285,0.4424332770501125,0.9378575704796686,0.0213741364635087,0.0212432123943903,0.3954565579205839,0.0571583857507147,0.142906561583989,0.0276584207548563,0.3489881448586667,0.4686194053869815,0.0103079165089854,0.8748534680336453,0.7074202259142977,0.35910652198589,0.1884132485529421,0.8269886097995979,0.01259383917302,0.4096365854905887,0.0344426285447459,0.1138594016543095,0.8565775684810997,0.0,0.04369757766544,0.0182557251738753,0.0145070877644708,0.0,0.1748346607896642,0.4879108304588435,0.0,COC(=O)/C(C)=C/OP(=S)(OC)OC,2,2.549,COC(=O)C(C)=COP(=S)(OC)OC
8361,0.5742058404097798,0.9349806898372458,0.0131791999049862,0.2689522219892744,0.5185533702457589,0.011719501361781,0.1358646293567448,0.0108298780600851,0.3490504942377499,0.3517412813633377,0.0972453016027101,1.0,0.5352128112692255,0.3569427327662344,0.1734935850437419,0.8453291691529182,0.0,0.4115355366747206,0.0234837736391228,0.0491123858896083,0.8539580736734078,0.0188910974672967,0.0259133132661647,0.1770150308178255,0.1501947712652996,0.0115157840980762,0.1745121622074191,0.4882401537505536,0.0919372422426445,CC(C)c1cc(Oc2ccccc2)cc(C(C)C)c1NC(=S)NC(C)(C)C,2,2.269446324,CC(C)c1cc(Oc2ccccc2)cc(C(C)C)c1NC(=S)NC(C)(C)C
10521,0.5777740019520177,0.7107974550313688,0.0179655179239494,0.3769717833473335,0.2677615743295912,0.011719501361781,0.0040535867546434,0.0132117059309149,0.3252510254752571,0.3792834886366797,0.0103079165089854,1.0,0.6773267710175536,0.363394445429308,0.1828801736401547,0.9806642918639128,0.0,0.3891936143901265,0.0162999946121657,0.0302896683678868,0.8535988617431822,0.0,0.017993594473735,0.0064543735329626,,0.0,0.0347572452020599,0.4882209711577491,0.3203485489144493,CO/C(C)=N/C#N,1,2.356,COC(C)=NC#N
680,0.3451704278068837,0.7518559107995889,0.0,0.2893016723847398,0.3404179848404487,0.0,0.0661686713269975,6.257541731269304e-05,0.354292941139341,0.3517278048217215,9.134120781371808e-05,1.0,0.5686047385017108,0.3574649088622466,0.4796792734873138,0.950521878005586,0.0,0.6333924425500015,0.0,0.0219728006738215,0.6007907012824575,0.0195360195360195,0.0231950211354108,0.0659836393778577,0.0512502846513989,0.0045344860777466,0.2040281720772336,0.7859850641256221,0.0,Clc1cc(Cl)c(Cl)c(Cl)c1,2,2.096948235,Clc1cc(Cl)c(Cl)c(Cl)c1
1678,0.5732471836825648,0.7452267265517962,0.0103010748431283,0.2767540068892063,0.3866289908327974,0.0,0.0110342843808506,6.257541731269304e-05,0.3528836103028992,0.3036462043525387,0.0489479309358998,1.0,0.4416789113342063,0.3571739872014427,0.1392228239840463,0.9497424983464964,0.0,0.6059986575894796,0.0093460965140712,0.024880933399369,0.5938524444776282,0.0115556796277628,0.0058659384413001,0.1079727623779402,0.0456588129002588,0.0060459814369954,0.0174252646337203,0.5357765267561472,0.0849349222778869,CC(C)CC(C)c1ccccc1N,2,1.809196099,CC(C)CC(C)c1ccccc1N
3142,0.574417333159077,0.7350702865326895,0.0402224905481106,0.2728002385728014,0.5553390928315118,0.0706023924964739,0.0068931658051268,0.1012907516485209,0.3488704699816505,0.4616732188711042,0.0972351789139741,1.0,0.5753739620942836,0.3612733951662982,0.1272728688784825,0.9697493790321796,0.0,0.4297195835026335,0.0364935974569421,0.1717903167317382,0.8569030056680409,0.042746523256141,0.0662266710349445,0.1518927269246459,0.0263395124086404,0.0294691522417883,0.0348651427457036,0.4878627650802526,0.1543458769425355,CC(C)C1OCCN1CCOC(=O)NCCCCCCNC(=O)OCCN1CCOC1C(C)C,3,1.891270798,CC(C)C1OCCN1CCOC(=O)NCCCCCCNC(=O)OCCN1CCOC1C(C)C
7938,0.5771445375591988,0.7117942853537995,0.0224905481106118,0.3633039492590084,0.333360858629716,0.011719501361781,0.0098290536461117,0.0072497633910528,0.3253208432707577,0.3794669491940792,9.134120781371808e-05,1.0,0.653662099173727,0.3581660485669296,0.2552057454956741,0.9547854120106888,0.0,0.3696014373487292,0.0204055243260717,0.0,0.8533481679368711,0.0,0.017545117482092,0.0451049125951579,,0.0,0.0347571463040243,0.4882212076983105,0.2144174126984827,CO/C=C/C=C(C#N)C#N,1,2.827,COC=CC=C(C#N)C#N
206,0.5742348863676414,0.9366092905773044,0.0859280666679862,0.2511613645385472,0.6566761968692837,0.1800216452202626,0.0122148178476719,0.1385406552110528,0.3488571846165654,0.4242172714425057,0.2146099697183585,1.0,0.5810825464800973,0.3564176694987707,0.1895413460527756,0.9458776301376212,0.1013942269166452,0.4062306589252351,0.0779619618900522,0.2398955068878959,0.8570802542919462,0.1032083601187259,0.1014017857526223,0.4584478436401609,0.6577419209533126,0.0403439307176822,0.0349196526633553,0.487879425488176,0.0219064785869588,CCC1(O)CC(OC2CC(N(C)C)C(OC3CC(O)C(OC4CCC(=O)C(C)O4)C(C)O3)C(C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)C1C(=O)OC,1,4.141889705,CCC1(O)CC(OC2CC(N(C)C)C(OC3CC(O)C(OC4CCC(=O)C(C)O4)C(C)O3)C(C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)C1C(=O)OC
7669,0.5815830068915118,0.7362052469099739,0.0617866545260199,0.2633037326365106,0.5160716169058783,0.0847550564547747,0.0662862180352735,0.0510790609894936,0.3468392017831664,0.4245923038999147,0.0440988293484375,1.0,0.749695422479554,0.35722383422524,0.2455610356672824,0.9499643349621546,0.0587607727762846,0.4131076552737993,0.0560586196368599,0.0530777646239325,0.995202076829862,0.0084593446035109,0.071373431050774,0.1920318655335213,0.0999867740270736,0.0060459814369954,0.2040149937864023,0.4852822163005886,0.0931224702573841,O=C(O)CCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1,3,1.707472698,O=C(O)CCC(=O)OCC(NC(=O)C(Cl)Cl)C(O)c1ccc([N+](=O)[O-])cc1
3621,0.4423129054731345,0.7530064323547107,0.0215245749124091,0.2903578551707999,0.3162115775938173,0.0363584774466237,0.0660914377381789,0.0176135546182394,0.3417925606114266,0.4498458484419976,9.134120781371808e-05,1.0,0.7545270865128632,0.3593440470354228,0.3796616975373225,0.9593503489957848,0.015914996295097,0.5443227534882913,0.0195291032847829,0.0,0.8556856164996471,0.0,0.028167333861493,0.0213118718430335,0.0345428495674741,0.0,0.2040106073268447,0.4879127339779749,0.0,O=CC(Cl)=C(Cl)C(=O)O,1,2.667884987,O=CC(Cl)=C(Cl)C(=O)O
9086,0.4422933385416503,0.7107981977156865,0.0104119242265286,0.2996668733822263,0.3554031574933864,0.0235816948864559,0.0660245498255518,0.0055501518280409,0.3473646441901028,0.4626559002230173,0.0098403691026644,1.0,0.6366369141716723,0.3572750713827488,0.2662335524865287,0.9501811895261062,0.0053882380972159,0.4300660656078473,0.0094466694204486,0.0507512939755475,0.8565172959457289,0.0063445084526332,0.0177488644957732,0.0621388860868567,0.0048356959214902,0.0069812980203296,0.2040017831131167,0.4879543842381293,0.0,O=C(Cl)OCc1ccccc1,2,1.7548450430000002,O=C(Cl)OCc1ccccc1
3616,0.4422522218798128,0.9349755258443044,0.0147667214315406,0.0239820351929861,0.2941765895923177,0.0244962839219488,0.6409918225809799,0.0194207257103096,0.3472866128132081,0.3910737687458855,0.0379919800595619,1.0,0.5808098562297673,0.3638768260238275,0.1574888483212954,0.489902304337415,0.0139390557543935,0.5795816519577119,0.013397747885275,0.0264414508214907,0.8556535408060286,0.0,0.0180651441622041,0.0129087470659252,,0.0,0.1399223529830994,0.4879530829237218,0.0,C[Si](C)(C)CC(=O)O,2,1.644225165,C[Si](C)(C)CC(=O)O
9500,0.5762346814166854,0.7457481530858936,0.0214137255290088,0.2928133667597915,0.5059084382346603,0.011719501361781,0.0660859434919045,0.0446914187682054,0.3526332544295882,0.3571666380100137,9.134120781371808e-05,1.0,0.6549802628150255,0.3574381529614968,0.2295025972078911,0.950764527199751,0.0,0.3778321663381563,0.0194285303784055,0.1145268778211588,0.8535902031563647,0.034062278533337,0.0455346445313981,0.2014065464434604,0.0498418839463487,0.0221647215388346,0.2040106100037448,0.4882210132777236,0.2073672986797457,COc1ccccc1N1CCN(/C(N)=N/c2ccc(Cl)c(Cl)c2)CC1,2,2.8800025330000003,COc1ccccc1N1CCN(C(N)=Nc2ccc(Cl)c(Cl)c2)CC1
2693,0.4424279679403105,0.9586376895809222,0.0239276311882657,0.2378778481202173,0.5297443795375163,0.0473060819358058,0.010556829359399,0.0234512669090392,0.3468418036324489,0.3940375141471655,0.1257604123834075,1.0,0.4911720389649589,0.3578743064140147,0.160901249203086,0.9530690261277416,0.0055595223406923,0.4224610713304436,0.0217093802194644,0.0820684711735597,0.8567529437393199,0.0967496169896781,0.0238171663553252,0.2568007202294419,0.1139752147527293,0.075881453880735,0.0348500488324458,0.4879005574778067,0.0,CC(=O)OC1(C(C)=O)CCC2C3CC(C)C4=CC(=O)CCC4(C)C3CCC21C,3,1.78100548,CC(=O)OC1(C(C)=O)CCC2C3CC(C)C4=CC(=O)CCC4(C)C3CCC21C
12320,0.5735997676980367,0.7107413209465,0.0120707060709831,0.1046454093187226,0.421850883020932,0.023439002723562,0.6409410281516841,0.0352562311607931,0.352425817742421,0.3110781126186984,0.0292500806086,1.0,0.5989393758225653,0.3574515998351627,0.1847906920050343,0.4912721086804433,0.0,0.503642670444037,0.0109516711265961,0.1096715761566397,0.8539790060283451,0.0063445084526332,0.0264362802695602,0.0687970880728304,0.0036267719411177,0.0069812980203296,0.1399081205174998,0.4882009597830411,0.0793624977145631,CCOC(OCC)[Si]CNc1ccccc1,2,1.898313723,CCOC(OCC)[Si]CNc1ccccc1
12615,0.5763364156795483,0.7276831803585939,0.0331756368890912,0.0958203026152286,0.475861629685994,0.0476618015567111,0.1390233140788971,0.0581795981832816,0.3488819744747418,0.4944790180869571,0.0205244918101572,1.0,0.7852028300634619,0.3634516174998295,0.2156060600047624,0.8362630941639148,0.0120961246183141,0.541883520726443,0.0664499559993534,0.1577328114317647,0.8572073520038503,0.0,0.0769501598479439,,0.0154739299563661,0.0,0.1753686125684656,0.4875996960711238,0.2300768289861081,CSC(C)=NOC(=O)N(C)SSN(C)C(=O)ON=C(C)SC,1,3.308447583,CSC(C)=NOC(=O)N(C)SSN(C)C(=O)ON=C(C)SC
8256,0.4394282756906886,0.7518734516932454,0.008008867950672,0.3014199419005563,0.4226823718704744,0.0126340903972739,0.011429152101838,0.0052246875684245,0.3526197011209288,0.3293680363345575,0.0875879453628142,1.0,0.4309371199256104,0.3568357791105045,0.1352032304151124,0.9479956679147078,0.0,0.5926375055291464,0.0072663924857671,0.0,0.7122296044974185,0.0181055276248427,0.0058161840520795,0.1147233842303263,0.0512502846513989,0.0045344860777466,0.0347354030168734,0.4883121823567286,0.0,CCCCCCCc1cc(C)c(O)c(C)c1,2,2.139004898,CCCCCCCc1cc(C)c(O)c(C)c1
1088,0.4394217514679372,0.7107699780080712,0.008008867950672,0.3430702240179646,0.3385720945021622,0.0126340903972739,0.0111518864623485,0.0119034857091006,0.3527080866395857,0.2961498541470888,9.134120781371808e-05,1.0,0.4810624671674383,0.3570791697022518,0.1993293912215254,0.949227030481051,0.0,0.6023613457437362,0.0072663924857671,0.0,0.7110148519982649,0.0063445084526332,0.0056879706028292,0.0605072640948545,,0.0069812980203296,0.0347353044857126,0.4883122812231256,0.0,OCC=Cc1ccccc1,2,1.58361327,OCC=Cc1ccccc1
10001,0.4428172553728384,0.937865844450551,0.0177200657178487,0.0307400120844291,0.4720542879849418,0.0448711045117825,0.1357305742290701,0.0126853810771745,0.3417565694250223,0.5705164956149139,0.0193148488112453,0.8242901961730551,0.7547062181831445,0.3572409229393422,0.2799249473581002,0.8698213306537111,0.0138234055595806,0.4635639417413623,0.0196009410750525,0.0463115495032625,0.8550787540776634,0.0174717961865183,0.0562818527157453,0.1096923798714155,0.0737783374074686,0.0045344860777466,0.2040281817349051,0.4881069308010324,0.0,C=COP(=O)(OCC)OC(CCl)c1cc(Cl)c(Cl)cc1Cl,2,2.554123377,C=COP(=O)(OCC)OC(CCl)c1cc(Cl)c(Cl)cc1Cl
10310,0.5740533257954532,0.7480710825595379,0.0197034778994041,0.3320808570368466,0.4242201138926746,0.0362157852837298,0.010931290642458,0.0365685932919509,0.3491310019638003,0.3955813070328907,0.0205244918101572,1.0,0.5810252125295093,0.3572390950461756,0.170035735159356,0.9499115277339144,0.0,0.3754836319071579,0.0178768341085828,0.0838023212225456,0.8556699648199516,0.01366484520812,0.0250365572077538,0.1120088015937799,0.0456588129002588,0.0052359735152472,0.0348087484474926,0.4880042627007018,0.0822530970683013,CCN(CC)C(=O)c1ccc(OC)cc1O,2,2.049981186,CCN(CC)C(=O)c1ccc(OC)cc1O
3590,0.4423042737234925,0.7078127092388223,0.0104119242265286,0.2706768974125541,0.2677615743295912,0.0235816948864559,0.1355727979246651,0.0190995184572303,0.3490301966068271,0.3917752842148583,0.0095658209163945,1.0,0.6391669325069643,0.3626345643160369,0.1646243881789561,0.8507849145270446,0.0,0.4055315180838063,0.0233832007327454,0.0251673370741379,0.8565139654869042,0.0,0.0173865233084092,0.0182557251738753,,0.0,0.1744982613899443,0.4879505855341176,0.0,COC(=O)CCS,1,2.792005173,COC(=O)CCS
10103,0.5741377881481824,0.741133411421674,0.0158989687048437,0.3133073933162246,0.50996113709424,0.0468780054471241,0.0112110805471927,0.0541209516194765,0.3524439428426572,0.3867300257721302,0.0190403006249754,1.0,0.5445261299744385,0.3572278054942483,0.169335614659172,0.94988813158323,0.0,0.3761199730039604,0.0144250282861299,0.0572634389105794,0.8541395273726332,0.025378033810533,0.0322578130203233,0.2009547254449128,0.045387104075766,0.0104719470304945,0.0347871381723573,0.4881693287305227,0.0510045007131543,COc1ccc(CCN(C)CCc2ccc(OC)c(OC)c2)cc1OC,1,3.305237817,COc1ccc(CCN(C)CCc2ccc(OC)c(OC)c2)cc1OC
2349,0.443437483530849,0.7452563744946005,0.0489558383974346,0.2574195453545174,0.5891375148347231,0.1177657822693858,0.0660278054357064,0.0622389305944058,0.3468281617819143,0.4255929512757001,0.1056833589335527,1.0,0.5940871014654747,0.3569294683747991,0.210435419967012,0.9483899311054972,0.053993731199811,0.3793181076253937,0.0444173057236759,0.143131474145369,0.8576234412197791,0.0376068522465042,0.0686493517921641,0.3569560986196032,0.2998434562759479,0.0169821609162794,0.2040017943441472,0.4878629780661322,0.0,CCOc1ccc(Cc2cc([C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)ccc2Cl)cc1,2,2.460165387,CCOc1ccc(Cc2cc(C3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)ccc2Cl)cc1
10214,0.5742309291953467,0.9390801367824188,0.0116946099487321,0.2500855789907801,0.5129817614177778,0.0235816948864559,0.0116039477560049,0.0375768894484511,0.3472669565466092,0.3924159200123674,0.0756025080014548,1.0,0.4980604671991513,0.3568914125263678,0.1681618110877639,0.9483077802633464,0.0053748415262029,0.4131371395176235,0.0106104416228156,0.0567212543406513,0.856548492842026,0.0089724899003046,0.0187980826933419,0.2313551537633574,0.0510179336975878,0.0139625960406593,0.0348393736317505,0.4879540845520169,0.0477562384261783,CCC(OC(C)=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1,0,4.085998792,CCC(OC(C)=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1
12667,0.581582849601489,0.7366062294995914,0.0336348700488924,0.2632294740665797,0.456786268503717,0.036534385483476,0.0662859850613414,0.0338388489270811,0.3473054424772255,0.4221749346713554,0.0251498699312757,1.0,0.7741036623793435,0.357223811516724,0.2750090456002251,0.9499643113023352,0.0217429724943573,0.3983943502137449,0.0305166933065138,0.0530777646239325,0.9952013002874346,0.0333113503497765,0.0487823150914353,0.1378920893605332,0.0744656605843202,0.0154123756037806,0.2040149870929468,0.4852863490955404,0.1332181571031623,O=[N+]([O-])c1ccc(C(O)C2COC(C(Cl)Cl)=N2)cc1,3,1.706315155,O=[N+]([O-])c1ccc(C(O)C2COC(C(Cl)Cl)=N2)cc1
1918,0.5777793208383726,0.9352204985754964,0.0289396068805795,0.2656134436960018,0.4337894081220399,0.0,0.0092975768705584,0.0167244459819904,0.3252506568385817,0.3590968825332404,0.048388711874624,1.0,0.5599703852021525,0.3586570652305894,0.1785317637254124,0.9572239535938252,0.0,0.5408159989803047,0.0262567123435282,0.0271096853185327,0.7231167381446848,0.0063445084526332,0.032302335376284,0.0580784370537536,0.0072535438822354,0.0054076901935295,0.0178483002618942,0.5347867581764607,0.3576655780650375,CCC(C)(C)/N=C(\NC#N)Nc1cccnc1,0,4.21805323,CCC(C)(C)N=C(NC#N)Nc1cccnc1
2746,0.5732471467185809,0.728711735685991,0.0183099427938003,0.2922733692099876,0.3397011527746409,0.0126340903972739,0.0109567866257994,0.0052246875684245,0.352954050853131,0.3135325446419086,0.0193148488112453,1.0,0.5601210081160086,0.3572162398791459,0.1718322599299265,0.9499353197899348,0.0060587090966886,0.6142232230621376,0.0166124889998383,0.024880933399369,0.71130606822169,0.0115556796277628,0.0114953027185091,0.0832281087273516,0.0239506741958061,0.0060459814369954,0.034735340276579,0.4883122312413644,0.109785964037454,CC(O)c1cccc(N)c1,2,1.645935436,CC(O)c1cccc(N)c1
7767,0.5747748012751599,0.7629940908724201,0.0466280013460282,0.2519060054943159,0.6089875679950871,0.105760896581817,0.0118483405500464,0.0908185501666864,0.3488644862436456,0.4415656312943227,0.0554439055853811,1.0,0.5895491817779058,0.356623251902805,0.1947467060877849,0.947005634947459,0.0239164929046684,0.375134322131636,0.0423052746897505,0.1875131583160574,0.8570499442706402,0.0980703701354224,0.0711591513055414,0.4533560243074734,0.4122177649109613,0.0526251849196487,0.0348807506738765,0.4878610583016604,0.0628198130709111,COC(=O)[C@H]1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC,1,3.161,COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC(=O)c2cc(OC)c(OC)c(OC)c2)C1OC
8911,0.4423028509636915,0.7403765767426099,0.0140659949721886,0.3275939793593543,0.4129697802452244,0.0353011962482369,0.0110121568092959,0.013284044807376,0.3417587426462324,0.4005515039323837,0.0197823962175663,1.0,0.5348602682304017,0.3572009618239071,0.1967234947491724,0.9497577780329964,0.0,0.3802454389292165,0.0127619834413893,0.0302896683678868,0.8566320758516838,0.0126890169052664,0.0185475460703216,0.106798569801414,0.0366313342828796,0.0052359735152472,0.0348415716328556,0.4879382118858358,0.0,C=CCc1ccc(OC(C)=O)c(OC)c1,2,2.091658535,C=CCc1ccc(OC(C)=O)c(OC)c1
12225,0.5751477667144329,0.7500362851151728,0.0429739306003681,0.2952160649119708,0.5206460717054772,0.0607120692056787,0.0660275237013509,0.040486854141712,0.3472470183061509,0.4473167211946454,0.0282301094585504,1.0,0.6824430973713094,0.3569984899001607,0.2725431959830521,0.9488504901347646,0.0238858348949815,0.4468391881031225,0.0389899606688097,0.0706502983327036,0.8566106145480615,0.0216648962018657,0.0494590799982015,0.2883120731705051,0.1573657603223159,0.0122172715355769,0.2040017890904397,0.4878635871988567,0.0959972320345737,O=C(O)CCC(=O)OC1N=C(c2ccccc2)c2cc(Cl)ccc2N=C1O,2,2.110355105,O=C(O)CCC(=O)OC1N=C(c2ccccc2)c2cc(Cl)ccc2N=C1O
11912,0.5958575769952905,0.9365203960746464,0.0138126249529879,0.118426939982318,0.4967234960062763,0.0,0.1356455048093818,0.0099495211309335,0.3490038776976208,0.4398119275663529,0.0932667923605924,1.0,0.6069010623471145,0.3569933976031248,0.1962025371304169,0.8493225942327637,0.0,0.4888934035064217,0.0216195829816274,0.0251673370741379,0.855689271620769,0.024506798305086,0.0325038848435217,0.1300734402182964,0.0450107304231596,0.0091875655461438,0.204001789910628,0.4880197323065622,0.1093075230695453,CC(C)(C)c1ccc(CSc2cnn(C(C)(C)C)c(=O)c2Cl)cc1,2,2.640537372,CC(C)(C)c1ccc(CSc2cnn(C(C)(C)C)c(=O)c2Cl)cc1
9289,0.5740538055273399,0.9361559017378686,0.0080405392030721,0.266166892519361,0.4340774492921042,0.0118621935246749,0.0109136159056866,0.0170949069911654,0.3490484326269248,0.3376365583690331,0.0697468346008735,1.0,0.4893620078130945,0.3572735138832379,0.1470735921501706,0.9501845113344052,0.0,0.4999795774197115,0.0072951276018749,0.0787525733483654,0.8556556657029761,0.0063445084526332,0.0129735989795311,0.0789178560995849,0.016606469981961,0.0069812980203296,0.0348051400660158,0.4880208045674741,0.0795236450635818,CC(C)N(Cc1ccccc1)C(=O)C(C)(C)C,3,1.58986586,CC(C)N(Cc1ccccc1)C(=O)C(C)(C)C
11858,0.5769655044042177,0.7034436020315301,0.0094182386824758,0.2651701431259236,0.204328640270571,0.0,0.0662854907421033,0.0049514880978393,0.3253303906959351,0.3684156605484469,0.0072276769817108,1.0,0.7475267506214781,0.3632715223141493,0.4403532357065375,0.980262947900512,0.0048004116184471,0.5152586173395797,0.0085451051525655,0.0,0.723042302470871,0.0,0.0165387673265194,0.0129087470659252,,0.0,0.204014975771424,0.5348788649049244,0.2082107903580994,N#CC(Cl)Cl,1,2.516771461,N#CC(Cl)Cl
5676,0.5756992770094078,0.7563280636466323,0.0363269265028998,0.2922225137697316,0.5225925017528533,0.0354438884111308,0.0660274360447681,0.0708031706920913,0.3488980378201377,0.4634698296935799,0.0092811500413886,1.0,0.7171631633397347,0.3586753918226369,0.2448807670522191,0.9570496602780442,0.0180931687805785,0.4591499711460845,0.0329591781756792,0.1958559337767569,0.8566290966490401,0.0747029865459434,0.066959038447337,0.1907329128883313,0.1096430669683358,0.0347248401726239,0.2040017890750701,0.4879124835729516,0.294894594400381,CN1CCN(C(=O)OC2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1,2,2.672237502,CN1CCN(C(=O)OC2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1
8384,0.5768511196671338,0.7546007684363636,0.0227082879708624,0.2672746437982197,0.3444439853958742,0.0,0.1358652109690215,0.0202154927284824,0.3491099808249758,0.4150847055869437,9.134120781371808e-05,1.0,0.7151604481522769,0.3599385577953738,0.3111485605433539,0.8451409614892759,0.0,0.5482574359883032,0.0321294516980657,0.0,0.7160074856899252,0.034062278533337,0.0327218270724232,0.0338304877830428,0.0345428495674741,0.0101663797342371,0.1745121566491759,0.5351730396151884,0.5050611097023587,S=c1[nH]cnc2[nH]cnc12,1,2.739883518,S=c1[nH]cnc2[nH]cnc12
5595,0.5815750277291059,0.7295919196705659,0.0238365763376155,0.348341197763912,0.3569589889387621,0.024042987249096,0.0109114147239945,0.0113940625385908,0.3418224536204873,0.4228244923201102,9.134120781371808e-05,1.0,0.6815547856828108,0.3572483960536065,0.2796216341574728,0.9500688010555242,0.0048868076169572,0.5243556912546763,0.0216267667606544,0.0774165134533735,0.9952009007819442,0.0094099417609976,0.0237765166738215,0.0851659693582735,0.0048356959214902,0.0060459814369954,0.0349597596604276,0.4852873822160868,0.1144120837926337,O=Cc1ccc([N+](=O)[O-])cc1,2,1.507226961,O=Cc1ccc([N+](=O)[O-])cc1
7094,0.5736716981824868,0.9388534441315928,0.0115837605653318,0.0229561771174508,0.4011843015563772,0.0,0.6410352482977852,0.0342218837269112,0.3525631510146771,0.2689549026591752,0.0755202111063023,1.0,0.5206785708075784,0.3627006984026588,0.1379561373918567,0.4901547697482625,0.0163487996371143,0.4994899675539689,0.0105098687164382,0.0,0.7115397340218558,0.0300897239272306,0.027480074958653,,,0.1806752307024341,0.1399372251509648,0.5357128104844523,0.1725471341963901,C[Si](C)(CCCN)N1CCC[Si]1(C)C,1,2.760618475,C[Si](C)(CCCN)N1CCC[Si]1(C)C
10889,0.4427756019276574,0.94101161020098,0.0215245749124091,0.0309050891624624,0.3732488819438992,0.0334606129678493,0.1359829893607049,0.0200579760947294,0.3457633112104722,0.3879515650229391,0.0175316273635084,1.0,0.6400242472983365,0.3572138221013709,0.2159138171139124,0.8447488856159769,0.0097643157379881,0.5182850399399419,0.0225391066970779,0.0273674705566632,0.8550186994103655,0.0149541498338411,0.0240880503570997,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.1745503851063933,0.4879754550615812,0.0,Cc1cc(O)ccc1S(C)(=O)=O,3,1.4249562669999998,Cc1cc(O)ccc1S(C)(=O)=O
12710,0.9965232260054322,0.936151584145666,0.0228745620459629,0.2758494002638242,0.4380311032647901,0.044449251013048,0.0107392791615396,0.0161105136914139,0.3472791056601088,0.5008812669150798,0.0194215811479027,1.0,0.7695041228476208,0.3573415304218899,0.2603857607746645,0.9507499814617048,0.0119117249191058,0.5503604334167242,0.0207539376088791,0.0551706017672559,0.9966171329862792,0.0432725513204085,0.0427957658971503,0.0927653101892381,0.0531290427330158,0.0153025948741964,0.0608763149628981,0.4131884744858068,0.2244551287350943,CC(=O)Nc1ccc2nc(C(F)(F)F)[nH]c2c1,0,4.010022597,CC(=O)Nc1ccc2nc(C(F)(F)F)[nH]c2c1
1588,0.5737923107640477,0.9398540052395012,0.0310497040717353,0.0316622377897832,0.4235456232289357,0.0334606129678493,0.1359313695721813,0.0337983586135321,0.3457430423457774,0.4041317692881174,0.0090982735100735,1.0,0.6822593370567306,0.3572266964367619,0.1781166536034605,0.84612781732763,0.016007683490093,0.5427723654806271,0.0311811928665074,0.0535126528546587,0.8550190378648638,0.0094099417609976,0.0367998900744024,0.1025493948772267,0.0239506741958061,0.0060459814369954,0.1745508655961965,0.4879751917132172,0.1498103679125782,CNCC(O)c1cccc(NS(C)(=O)=O)c1,0,4.274008557,CNCC(O)c1cccc(NS(C)(=O)=O)c1
570,0.5736092391542458,0.7488946462698332,0.0195292860112037,0.2981354643814365,0.4759793432554786,0.0244962839219488,0.0660274586745323,0.0111961671869409,0.3491481980858615,0.3928896839828997,9.134120781371808e-05,1.0,0.613556487460376,0.3559045598187132,0.2888376542630848,0.943462124063153,0.0,0.5589784050221472,0.0177187909699897,0.0468537340731906,0.8556473936469796,0.0374776280678983,0.0244604301700401,0.2609721512493126,0.0968625186908881,0.0166264489517376,0.204001786544913,0.4880122701059605,0.0604754535783735,O=C(Nc1ccc(Cl)cc1)c1cc2ccccc2cc1O,3,1.677889144,O=C(Nc1ccc(Cl)cc1)c1cc2ccccc2cc1O
8515,0.5911624027052567,0.7272420988662934,0.0244541657594172,0.2907720781844446,0.3679592386642415,0.0118621935246749,0.066063978174675,0.0363427813164542,0.3418287187101634,0.4083546014395488,9.134120781371808e-05,1.0,0.8043202314767728,0.3640244311022823,0.2122484305254763,0.9828767117726476,0.0059863973747327,0.5793670202718797,0.022187101524757,0.080078892914774,0.8586163969704365,0.0,0.0426413885327145,0.0210798956867775,,0.0,0.2040105704750655,0.4858763905633084,0.3099031307568138,O=NN(CCCl)C(=O)NCCCl,0,4.0294892939999984,O=NN(CCCl)C(=O)NCCCl
5803,0.4395853397727916,0.7042512967867732,0.016017735901344,0.2809059727700155,0.3500410104895065,0.0252681807945478,0.0069211059081775,0.0232360061678245,0.3524254223469373,0.2610999576276149,0.0761617270627306,1.0,0.4602303681497825,0.3610967898863984,0.0921169882914414,0.9688343295836488,0.0,0.6903042700558122,0.0145327849715342,0.0289035036829259,0.7113707034394886,0.0,0.0114405372350315,0.0413001809017478,,0.0,0.0347445525799744,0.4882608702940161,0.0,CCCCCCC(O)CCO,3,1.204773581,CCCCCCC(O)CCO
7147,0.441524056181471,0.727414615954285,0.0140659949721886,0.281656713546365,0.325494824792239,0.0353011962482369,0.0065268480518506,0.0251164715895361,0.3491792216439675,0.3918694829989141,0.0373287134157651,1.0,0.5781563482041545,0.3613707583085833,0.1850709906948731,0.9698812644039256,0.006243389911178,0.5217309385303934,0.0127619834413893,0.0280895348853616,0.8556942086456184,0.0382919508350925,0.0193680773462782,0.0668818913623164,0.0239506741958061,0.017725920667512,0.0348130056143415,0.4879942974955458,0.0,O=C1CCC2COC1O2,2,1.6681500669999998,O=C1CCC2COC1O2
10590,0.5755039433559481,0.756985031007727,0.0133098438211365,0.288336325989092,0.4593502917583276,0.011719501361781,0.0125119848102257,0.0263808968188468,0.3527258681081288,0.3473617807170965,0.0185727532186544,1.0,0.5444091439407693,0.3558644896633175,0.2025673315986038,0.94328586720279,0.0,0.5026463179686796,0.0120759325443149,0.0883670760760305,0.8533485499949559,0.0265030687965787,0.0198529795341228,0.2128995338748822,0.0823457121221682,0.0198855373666443,0.0347571442911966,0.4882211766319442,0.1336014848672556,COC(C1=NCCCN1)c1cccc2ccccc12,1,2.767,COC(C1=NCCCN1)c1cccc2ccccc12
6012,0.4406913124453824,0.9354300066796728,0.00730814149132,0.2659571577695009,0.4198598728719385,0.023439002723562,0.0096174408138075,0.0187618859560444,0.3418259913403025,0.306617938086445,0.0876694943290329,1.0,0.4542859076838868,0.3585024437130462,0.1153758234780538,0.9561866341033296,0.0,0.5103834582321445,0.0066306280418814,0.0289035036829259,0.8541856441329527,0.0,0.012911743789823,0.0414221576346551,0.0024178479607451,0.0,0.0347835603026106,0.4882010668952181,0.0,C=CC(C)(CCC=C(C)C)OC(C)OCC,3,1.4797384219999998,C=CC(C)(CCC=C(C)C)OC(C)OCC
11289,0.4394277695592947,0.711622385820905,0.008008867950672,0.2981380012106928,0.2987411711330998,0.0126340903972739,0.0660271571300618,0.0052246875684245,0.3544878623437216,0.3403407306614591,9.134120781371808e-05,1.0,0.6290768411273027,0.3574577300700811,0.2806691465134596,0.9508841832019732,0.0,0.6285520254967015,0.0072663924857671,0.0219728006738215,0.712183050960687,0.0146520146520146,0.011613141528932,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.2040017814832053,0.4883122539507257,0.0,Oc1ccc(Cl)cc1,2,2.134127113,Oc1ccc(Cl)cc1
6064,0.4402923643393059,0.5104469559172412,0.0233258773926641,0.3213916839769421,0.3315946112636264,0.0487071835181099,0.003767831829919,0.050459588563593,0.352425422756789,0.2960086630382892,9.134120781371808e-05,1.0,0.5394890431004999,0.3639796574145904,0.1076609254702753,0.9825217600947128,0.0,0.4965891808680081,0.0211634130134156,0.0,0.8534050543261139,0.0,0.0243556220914855,,,0.0,0.0347750036097517,0.4881890384587677,0.0,OCCOCCOCCO,3,1.176551321,OCCOCCOCCO
7135,0.575144714635633,0.743823597040873,0.0206061085928066,0.298038844010966,0.3614837019612162,0.0109284999221816,0.066027195430633,0.0051008047451051,0.3544958691563605,0.4053002300034211,9.134120781371808e-05,1.0,0.7486505402277234,0.3573878727745299,0.3051647576196523,0.9506044036415272,0.0,0.4123570102461703,0.0186957849176559,0.0485116829857878,0.8557378554654456,0.0383171819804594,0.0251653414585484,0.0832281087273516,0.0406773778846502,0.0138395559296488,0.2040017827002151,0.488012428500885,0.2153376924907307,Nc1nc2ccc(Cl)cc2o1,1,2.872705339,Nc1nc2ccc(Cl)cc2o1
6748,0.5736706590148131,0.7042389400441835,0.0230725073734634,0.2876760180641093,0.2920513742951754,0.0126340903972739,0.005312642223514,0.0312430849046447,0.3524257668702755,0.2536954861028881,0.0192231771562905,1.0,0.5525503779102323,0.3623890169372971,0.0822193500205644,0.9754298851194152,0.0,0.6601631112129214,0.020933532084553,0.0836950248833439,0.7110139802870363,0.0,0.0176869270434249,0.0213118718430335,,0.0,0.0347353039666592,0.4883122010798193,0.2831905838449537,CC(CN)NCCO,2,1.380578883,CC(CN)NCCO
2993,0.5769652746898146,0.5069248493490862,0.0094182386824758,0.3419937637080931,0.2013510263114029,0.0,0.0083944620936282,6.257541731269304e-05,0.3252558871071523,0.3029913641196607,0.0095658209163945,1.0,0.5303441805156587,0.3595157498100273,0.1896355861576316,0.9612255667365124,0.0,0.5022289936714711,0.0085451051525655,0.0,0.7230244035975931,0.0,0.0055860703502872,,,0.0,0.0177823415880782,0.5348788619663571,0.210294803644715,C=CCC#N,1,2.765966425,C=CCC#N
2755,0.1779152716998373,0.5012734680289649,0.0,0.2275081718887428,0.1572283478293697,0.0,0.2091793455181672,0.0054506833047608,0.3252070566024866,0.2880185894778248,9.134120781371808e-05,1.0,0.564578426954179,0.3565929729241199,0.3042141950041386,0.946743437571406,0.0,0.54206527642669,0.0,0.0,0.581532104531181,0.0,0.0055000528951301,,,0.0,0.5908965410351149,0.7847629998580492,0.0,C#CCBr,1,3.351128737,C#CCBr
2619,0.5761643809497723,0.7515031885095089,0.021481026940359,0.3339763435254135,0.4948242579823242,0.0235816948864559,0.011339035303997,0.0304811597722749,0.3491536785108108,0.4084948109979078,9.134120781371808e-05,1.0,0.6083168848851165,0.3570629659017041,0.2768398781649335,0.9491288301974088,0.0,0.3750857871773846,0.0194895925001346,0.024338748829441,0.8556715822103184,0.0671950782550599,0.0336040578816641,0.2539492700337499,0.0955446324441163,0.0264588422753307,0.0348070616872085,0.4880090497081535,0.1747379073616681,COc1ccc(/C=C2\C(=O)N=C3c4ccccc4N=CN32)cc1,1,3.07,COc1ccc(C=C2C(=O)N=C3c4ccccc4N=CN23)cc1
2465,0.4422951951568405,0.7294791801287438,0.0153724341336922,0.2603291437554651,0.3904501744752053,0.0353011962482369,0.0079799902782493,0.0251164715895361,0.3473418315691988,0.3916218823115832,0.0574873158318387,1.0,0.5228101760470587,0.3600946125568314,0.147704826053518,0.9639646401867448,0.0,0.410257374818982,0.0139473069808372,0.0302896683678868,0.8565340409264303,0.0670816618901709,0.0187238971774052,0.1018316082324046,0.0562755487149115,0.0637974486268064,0.0348413034376543,0.4879397110920335,0.0,CC(=O)OCC1CC2OC2CC1C,3,1.281,CC(=O)OCC1CC2OC2CC1C
9495,0.9956565406790772,0.7621069470421605,0.0471505770106296,0.2666941973773705,0.50603193750753,0.0711211250289502,0.011199049925525,0.035231196786564,0.3468507713524403,0.4357033429101857,0.0292568759261472,1.0,0.7088717487479839,0.3571033310261529,0.239960120842924,0.9493785965806156,0.0399042643158385,0.4095872161231407,0.0427794041055296,0.1532163123858091,0.9953537872112708,0.0277712584028973,0.0540261999442564,0.123080527032643,0.2659151534713025,0.0092917411603943,0.0608287925617295,0.4132594322063938,0.10054449029622,COC(=O)C1=C(C)N=C(C)C(C(=O)O)C1c1cc([N+](=O)[O-])ccc1F,2,2.000374573,COC(=O)C1=C(C)N=C(C)C(C(=O)O)C1c1cc([N+](=O)[O-])ccc1F
7030,0.4434073654150832,0.9410131889981266,0.0215245749124091,0.0322104667647683,0.4616633995063774,0.0320905086442613,0.1359166716673331,0.013174307200049,0.3457798304759414,0.4493684293396675,0.1028019447407363,1.0,0.53469154558314,0.3572439905047848,0.1527080479127052,0.8461921284837869,0.0100431069485116,0.5651248489964416,0.0225391066970779,0.0,0.8550253463275113,0.0088432731222457,0.0239602153380097,0.0947780740617495,0.0145070877644708,0.0060459814369954,0.1745516922636814,0.4879633886331564,0.0,CCCCCCCCCCc1ccccc1S(=O)(=O)O,2,2.1093806880000003,CCCCCCCCCCc1ccccc1S(=O)(=O)O
12183,0.5751536917124034,0.7163087436863362,0.0166234486034957,0.112680688367133,0.3567238659953365,0.0118621935246749,0.1358736038883091,0.0110722843636215,0.3490299473352097,0.3594968470559009,0.0197823962175663,1.0,0.8204421377222283,0.3622394342574481,0.2655935325554939,0.8450973856870775,0.0,0.5527701828978331,0.0252258400531599,0.0280895348853616,0.8556417487746577,0.0115556796277628,0.0314314178549172,0.034874270678358,0.017271424783737,0.0281146733739061,0.2040017891231849,0.4880208245906893,0.2265020413742315,CCC(=O)Nc1ncc(Cl)s1,1,2.780561117,CCC(=O)Nc1ncc(Cl)s1
13191,0.4413990382514181,0.7073341369557867,0.0067578534808685,0.2795921645920335,0.3670889997460329,0.0118621935246749,0.0091476387244765,0.0059087712177403,0.3473097374346674,0.3108734700365436,0.0686389859456524,1.0,0.4323979238298481,0.3589282099547694,0.1156962358123661,0.9581809930697136,0.0,0.5255563739791245,0.0061313553995079,0.0,0.8556382910003445,0.0,0.0056214378767272,0.0710576702212785,0.0048356959214902,0.0,0.0348050529218315,0.4880211756958077,0.0,CCCCC(/C=C/C(C)=O)CC,3,1.3159999999999998,CCCCC(C=CC(C)=O)CC
3434,0.9984421501171294,0.9787604008632604,0.0295651141154813,0.0303870000877001,0.560914225777316,0.2299827989266384,0.1359125823505644,0.084829727010705,0.3464972428772997,0.5823406637436874,0.0796103778886459,1.0,0.8049482700384877,0.3611013897269624,0.2730458397399571,0.8464611364095606,0.0797575874088281,0.5516251096777464,0.0298342342989529,0.0286317194552897,0.9983984663813974,0.0,0.1329889351028525,0.0149057371868254,,0.0,0.1745499707447249,0.4130473534676967,0.0378299922734346,CCN(CC(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,2,2.975637416,CCN(CC(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
5499,0.575627499091554,0.739711188586989,0.0061758942180169,0.2928133320853409,0.437157549971741,0.0,0.0660856557247654,0.0241469542906377,0.3417748655988923,0.3428538080443394,0.0190403006249754,1.0,0.605534278473642,0.3574446944701224,0.2381147761343063,0.9507641431014204,0.0,0.4811296607018341,0.0056033476410265,0.085352973795941,0.7186163213803338,0.0307832033890681,0.0258431928773947,0.1335250392966728,0.0349164124699611,0.0250985545021382,0.2040106036268867,0.5352824593070791,0.1567887576631667,C=CCN1CCCC1=Nc1ccc(Cl)c(Cl)c1,2,2.162862993,C=CCN1CCCC1=Nc1ccc(Cl)c(Cl)c1
6079,0.4414169401738317,0.7069455370200163,0.0067578534808685,0.2907157638879042,0.204328640270571,0.0118621935246749,0.0660760169452179,0.0113060737313311,0.3472448454013676,0.3622712995353618,9.134120781371808e-05,1.0,0.7599639544789385,0.3639209470589187,0.3511264499450069,0.9810969414403812,0.0052035572827264,0.5521295393306007,0.0061313553995079,0.0,0.8556361699868886,0.0,0.0165387673265194,0.0129087470659252,,0.0,0.2040105845271067,0.4880212546981087,0.0,O=C(Cl)CCl,1,2.743229152,O=C(Cl)CCl
11179,0.4426382188643032,0.7438525617034677,0.0208238484530572,0.3283132898067571,0.4480139214542757,0.0471633897729119,0.0125251821270523,0.0265055141974393,0.3488470997801439,0.4244067175000325,9.134120781371808e-05,1.0,0.5570410521950523,0.3558555454966103,0.2472367648226046,0.9432295947970194,0.0,0.409091984154038,0.0188933388408972,0.0,0.8568357894517182,0.0238257151526781,0.0239498611764147,0.2038526612182234,0.076442660709053,0.0104719470304945,0.0348592368497144,0.4878586845311903,0.0,COC(=O)c1ccc2cc(C(=O)OC)ccc2c1,2,1.734518447,COC(=O)c1ccc2cc(C(=O)OC)ccc2c1
3738,0.4423245984372617,0.7069603768947752,0.0177200657178487,0.3109092979669349,0.3928925176885941,0.047020697610018,0.0059266455810795,0.0394908475370164,0.3473352793008292,0.3920874509597107,0.0394734512273189,1.0,0.5193770890361756,0.3619094688979807,0.1178059883370762,0.9728201112391354,0.0,0.4128781762486196,0.01607729746233,0.0591931720508128,0.8565487783622254,0.0,0.0252568585802127,0.0168116363878875,,0.0,0.0348437355595178,0.4879295028494653,0.0,CCCCOCCOCCOC(C)=O,3,1.345936454,CCCCOCCOCCOC(C)=O
9055,0.4422694349932861,0.7078258781461503,0.0104119242265286,0.3036443896821051,0.365664597677613,0.0235816948864559,0.0065645374039444,0.0127756549743119,0.3491255529455313,0.3895163047142096,0.0773713700616424,1.0,0.4669148854654289,0.3613931532727792,0.1070075998095087,0.970314481368638,0.0,0.4102537116790321,0.0094466694204486,0.0280895348853616,0.8565174288246312,0.0,0.0123389388197893,0.031973301987738,,0.0,0.0348392676805401,0.4879543671715521,0.0,CCCCCCOC(=O)CCC,3,1.361143348,CCCCCCOC(=O)CCC
3337,0.9965231305346748,0.9349771683869464,0.015305132722342,0.2810234874670393,0.3996807711688235,0.056168752374829,0.0106887138185098,0.0126403086744007,0.3413608496027704,0.5834787415967987,0.0094795540330008,1.0,0.7859416198997943,0.3574376936064644,0.309238167050295,0.9509890082150172,0.0063151857410251,0.4711014409432741,0.0138862448591081,0.0,0.996622704375256,0.0103605389184842,0.0355749554723012,0.0777091382754388,0.0048356959214902,0.0060459814369954,0.0608763321026826,0.413188603800499,0.0876451002618875,O=C=Nc1ccc(OC(F)(F)F)cc1,2,2.060514,O=C=Nc1ccc(OC(F)(F)F)cc1
456,0.4422727187745818,0.7131680383657335,0.0104119242265286,0.3545495728633384,0.3721818305472119,0.0235816948864559,0.0111448767865303,0.0060968568336358,0.3418220495755151,0.3964807664252746,0.0103079165089854,1.0,0.5255214080838099,0.3570737956036744,0.22026293573083,0.9491743895531084,0.0,0.4432393191842649,0.0094466694204486,0.0302896683678868,0.8566093437484078,0.0103605389184842,0.0121982566094134,0.0934965894976043,0.0140064392381388,0.0060459814369954,0.0348393178243948,0.4879543659624519,0.0,C=Cc1ccc(OC(C)=O)cc1,2,2.0013086980000003,C=Cc1ccc(OC(C)=O)cc1
10727,0.4422699180185061,0.7281792699606224,0.0104119242265286,0.3312524244557212,0.3850492047318057,0.0235816948864559,0.0109125157904514,0.0060968568336358,0.3470692618623575,0.4125401666775153,0.0200569444038362,1.0,0.5147413736943673,0.3572750664166234,0.2052037145805222,0.9501811402066191,0.0,0.4195190693206633,0.0094466694204486,0.0243809785274503,0.856523889750735,0.0063445084526332,0.0123502395807784,0.0731320031559951,0.0190096627068851,0.0069812980203296,0.0348392765210048,0.4879543509065966,0.0,C=C(C)C(=O)OCc1ccccc1,2,1.580180574,C=C(C)C(=O)OCc1ccccc1
12923,0.4399530806542324,0.7250394533602192,0.032035471802688,0.2698552128262469,0.2941487800783422,0.0505363615890956,0.0058093477013206,0.0464094369183364,0.3524213741348447,0.3358852839068975,0.0181052058123334,1.0,0.5593975438860522,0.3619821892047402,0.1119580919120565,0.9729071325577366,0.025233209898747,0.6915382468241849,0.0290655699430685,0.0,0.7117154888547471,0.0,0.0225895591312906,0.0365114503477506,0.0145070877644708,0.0,0.0347639057988352,0.4882578528646732,0.0,OC[C@H](O)[C@H](O)CO,3,0.9695155,OCC(O)C(O)CO
2631,0.5749349384422067,0.7417993153720103,0.015305132722342,0.2844126177946058,0.5316911918067992,0.0235816948864559,0.0116922927882153,0.018869816115447,0.3491331836280591,0.3587227432399543,0.0402155468199098,1.0,0.5053244183926818,0.356894391631051,0.211780168919302,0.9483070649350854,0.0,0.3797896264682002,0.0138862448591081,0.0758648655736281,0.8556621083776297,0.0292056535858463,0.019484722391079,0.3261385273411497,0.0845490148039842,0.0182632529725724,0.0348068289044521,0.4880103090031905,0.0442572956499458,Cc1cc(C(=O)c2ccccc2)ccc1/N=C/c1ccc(OCCC(C)C)cc1,2,2.41,Cc1cc(C(=O)c2ccccc2)ccc1N=Cc1ccc(OCCC(C)C)cc1
1776,0.573245027552238,0.7298535735474533,0.0207129990696569,0.3221473242371937,0.3717393363096742,0.0235816948864559,0.0109050071747526,0.0193916513171813,0.3491544819971147,0.4182583511914139,9.134120781371808e-05,1.0,0.6007696603693202,0.3572673883883778,0.1942467052250523,0.950118567722794,0.0,0.4162554755132425,0.0187927659345198,0.0286317194552897,0.8565236375136684,0.0051802694592421,0.0180483169865773,0.0781794113239363,0.0145070877644708,0.0069812980203296,0.0348392758743938,0.4879542833817835,0.0889505002737154,NCCOC(=O)c1ccccc1,3,1.25072192,NCCOC(=O)c1ccccc1
9710,0.5743382537869446,0.7516185118798426,0.010574239395079,0.3101957377788167,0.4854379524616817,0.0126340903972739,0.0112951616613891,0.0376586980515611,0.3529448778696793,0.3436374785642683,0.0285147803335563,1.0,0.5195836936923236,0.3571622411878576,0.1814764370533202,0.949612402205976,0.0,0.491025658754521,0.0095939368905012,0.0783935862540279,0.713853888587228,0.0258945685036212,0.0201261529549589,0.2692870458081798,0.0589836625877498,0.0112819549522427,0.0347354227929013,0.4883120464465953,0.121734988674948,CN(C)CCCN1c2ccccc2CCc2cc(O)ccc21,2,1.997682448,CN(C)CCCN1c2ccccc2CCc2cc(O)ccc21
6528,0.4435251957111155,0.9413191379474672,0.0362912963439497,0.0322098088394014,0.5147399819076356,0.0565867925662102,0.1359167280540634,0.024370700767484,0.3455116614327391,0.4500844214579587,0.1122764244493171,1.0,0.5636672953235635,0.3567266825600912,0.177701640047858,0.846191853611927,0.0267178364300094,0.5632559696613306,0.035936854582353,0.0,0.8557378904040859,0.0437993113301379,0.0353309893239873,0.2123765961492214,0.1026388203260879,0.023495623486851,0.174551695354376,0.4878463912418758,0.0,CC(C)c1cc2c(cc1S(=O)(=O)O)C1(C)CCCC(C)(C(=O)O)C1CC2,2,2.036293465,CC(C)c1cc2c(cc1S(=O)(=O)O)C1(C)CCCC(C)(C(=O)O)C1CC2
4498,0.5958582132118344,0.9378608427676612,0.021120766444308,0.015723253696552,0.4536592479717332,0.0223844605761725,0.1437062594977965,0.0233071174122857,0.3490266721024246,0.4259533422762474,0.0291962032545843,0.8875982359838831,0.8842153277543006,0.359215089061962,0.2616844838876102,0.8235014306281466,0.0056513233957859,0.4990517497575638,0.043300228084984,0.0265388823119662,0.8557078462612268,0.0181055276248427,0.0644265133088961,0.0425505673048788,0.0239506741958061,0.0031415841091483,0.2040106185813726,0.4880012073675912,0.1385833168558647,CCOP(=S)(OCC)SCn1nc(Cl)c(Cl)cc1=O,2,2.287178047,CCOP(=S)(OCC)SCn1nc(Cl)c(Cl)cc1=O
9408,0.5815819260051207,0.7602294630577102,0.0233298362992141,0.296109410259324,0.42755766528877,0.012180793724421,0.0660676353396476,0.0100777062328915,0.3473407565819731,0.4456619500100163,9.134120781371808e-05,1.0,0.768355846893829,0.3569909091930073,0.3360955414931919,0.9487014221748528,0.0048868076169572,0.5251659864397105,0.0211670049029291,0.0785581194665064,0.995201027608953,0.0265535310873126,0.0364878737480017,0.1338607799409764,0.0823457121221682,0.0200537074374529,0.2040105751574847,0.4852883826671264,0.1571181985877421,O=[N+]([O-])c1c(Cl)cccc1-c1c[nH]cc1Cl,2,1.865993489,O=[N+]([O-])c1c(Cl)cccc1-c1c[nH]cc1Cl
750,0.441417669971202,0.7458793594612808,0.0067578534808685,0.2957133667725596,0.3574748821040365,0.0118621935246749,0.0661083962635277,0.0053620662121454,0.3473414481957793,0.3766566326971908,9.134120781371808e-05,1.0,0.6719719398590331,0.3572635898638202,0.4154288463937047,0.9498073924312764,0.0052035572827264,0.5559416955219687,0.0061313553995079,0.0219728006738215,0.8556414017473213,0.0154168328399009,0.0229946501633534,0.0881771096099518,0.0456588129002588,0.0052359735152472,0.204019359137528,0.4880212064542641,0.0,O=C(Cl)c1ccc(Cl)cc1Cl,2,1.654581045,O=C(Cl)c1ccc(Cl)cc1Cl
11585,0.4426026890409948,0.7085612435785122,0.0208238484530572,0.2753900719134562,0.5300509190055886,0.0471633897729119,0.0077105742797227,0.0254887345313112,0.3488704716344124,0.3933232911246114,0.1925493177497947,1.0,0.454711057799492,0.3607710320994802,0.1104830542106516,0.9672640146699244,0.0,0.4098289633533387,0.0188933388408972,0.0561790697707233,0.8568333587457002,0.0,0.0249395463654465,0.1671866941364479,0.0116388041566537,0.0,0.0348578643512092,0.4878635274685111,0.0,CCCCC(CC)COC(=O)CCCCCCCCC(=O)OCC(CC)CCCC,3,1.805653052,CCCCC(CC)COC(=O)CCCCCCCCC(=O)OCC(CC)CCCC
9120,0.4422713366682134,0.7069613838850356,0.0104119242265286,0.3020222840355306,0.4170058132018516,0.0235816948864559,0.0089194004508036,0.0127756549743119,0.3473345697305345,0.3914820266080435,0.0963203294788042,1.0,0.4542859076838868,0.3591375603891786,0.1153758234780538,0.9592957560467014,0.0,0.4099061650792318,0.0094466694204486,0.0302896683678868,0.8565175193048457,0.0,0.0120637532070379,0.0230757186016199,,0.0,0.0348393049357293,0.4879542905590039,0.0,CCCCC=CCCCCCCOC(C)=O,3,1.354756258,CCCCC=CCCCCCCOC(C)=O
8017,0.5732457691069717,0.7353239364942485,0.0183099427938003,0.2730332802052992,0.3566592993364288,0.0126340903972739,0.0109483327338206,0.0113322940782298,0.35288485871014,0.3070542821132908,0.0282301094585504,1.0,0.5423743605900272,0.357243086838189,0.162199405706802,0.9500230392506708,0.0060587090966886,0.6104610690302641,0.0166124889998383,0.0264315859727644,0.711307297267206,0.0051802694592421,0.0114112463458498,0.0759714242132235,0.0345428495674741,0.0069812980203296,0.0347353390876785,0.4883122215209734,0.0960843627399457,CC(N)C(O)c1ccccc1,2,2.006391373,CC(N)C(O)c1ccccc1
7590,0.5732457874882517,0.7264599996351044,0.0250677962746689,0.056118904649935,0.3336652877546098,0.0244962839219488,0.1357743481236457,0.0358297761102439,0.3472804564310744,0.4161267988232042,0.0184810815636996,1.0,0.6369097246959858,0.3619408937390462,0.1285972679710029,0.8470036077749586,0.0119220905913562,0.5841990912979906,0.0227438443993462,0.0280895348853616,0.8556552472756846,0.0,0.0234925367458467,0.0277427029091172,0.0145070877644708,0.0,0.1745078559254881,0.487952958161304,0.1078619657162339,C[S+](C)CC[C@H](N)C(=O)O,3,1.4373541280000002,C[S+](C)CCC(N)C(=O)O
4122,0.6089449077798361,0.7509405531100614,0.04001266850096,0.2706328432104943,0.5846376150138314,0.0354438884111308,0.0120187984766568,0.0439778167421847,0.3488879689233535,0.4204135542656761,0.0874861510191233,1.0,0.5794162435355567,0.356542005328361,0.2052264953460486,0.946614441934165,0.0059970441622643,0.417723887464371,0.0363032273127278,0.0810600031700924,0.8565854059440782,0.0336237365781394,0.0526188095928356,0.4362370625257183,0.1453864923242965,0.0215067214814089,0.0348440940753907,0.4879126555216591,0.1647327294435036,CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(C(=O)OCc1ccccc1)C(C)C,2,2.5446078880000003,CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(C(=O)OCc1ccccc1)C(C)C
12166,0.5740460030581078,0.9374895023467832,0.0301154021259328,0.2558612997939855,0.4979081388538544,0.0597974801701858,0.0096704991567004,0.0600973199649822,0.3488881804943144,0.4269355847859878,0.0758770561877246,1.0,0.5754268836333613,0.3585603241957665,0.1727919570876212,0.956384419549404,0.0173585970519835,0.4174999997035772,0.0273235035290314,0.0816444174380297,0.8568587538554975,0.0522299782642301,0.0383767113553355,0.1979198758692385,0.1040940492167672,0.0490521307512847,0.0348608610533415,0.4878635053672076,0.0586092222640583,CC=C1CC(C)C(C)(O)C(=O)OCC2=CCN3CCC(OC1=O)C23,1,3.596144133,CC=C1CC(C)C(C)(O)C(=O)OCC2=CCN3CCC(OC1=O)C23
10596,0.5956431502822508,0.9378604746932132,0.029474059264831,0.0244088319177355,0.453687667083391,0.0446073741458779,0.1391438511565553,0.0237285340287586,0.3515791224274084,0.4595743692708964,0.0589209570341935,0.8575574550306698,0.7071251932534488,0.3609667579388743,0.1649782820065085,0.841962690011045,0.0067472271147498,0.4137614765985077,0.0393527415096711,0.0280895348853616,0.8558187058215408,0.0145902112202397,0.0531708018670762,0.043242673400332,0.017271424783737,0.0062831682182966,0.1745771103173947,0.4879692752296301,0.1335621144570261,CCOP(=O)(OCC)SCc1nnc(CC(C)C)o1,0,4.015,CCOP(=O)(OCC)SCc1nnc(CC(C)C)o1
5978,0.1405874035529544,0.7293039036135639,0.0,0.2887061924336636,0.3725370403976996,0.0,0.0112784989355109,6.257541731269304e-05,0.3524310961049143,0.2864410674879628,0.0584224106444807,1.0,0.3783626748292641,0.3569858527345034,0.1421541392173981,0.948771753092508,0.0,0.5877360127934261,0.0,0.0,0.5770241226315047,0.0084593446035109,0.0,0.1109708116364688,0.0349164124699611,0.0060459814369954,0.0027894776643929,0.7853963165703925,0.0,CC(C)c1ccc(C(C)C)cc1,2,1.64796143,CC(C)c1ccc(C(C)C)cc1
12878,0.4422726689624385,0.9363431838704492,0.0104119242265286,0.2551278334801127,0.400193661007325,0.0235816948864559,0.0097356093971425,0.0117588753081838,0.3473004658477528,0.3918322694214315,0.0776459182479123,1.0,0.4758212299714663,0.3583914667278015,0.1341610678718666,0.9556434124476788,0.0,0.411988048117781,0.0094466694204486,0.0561790697707233,0.8566084097607944,0.0109890109890109,0.012005368563648,0.0746248846551782,0.011514283189158,0.0128254634190825,0.0348393234335042,0.4879543450464287,0.0,CC(=O)OC(C)(C)C1CC=C(C)CC1,3,1.587462128,CC(=O)OC(C)(C)C1CC=C(C)CC1
11917,0.996684169425728,0.93615601874969,0.0317979374096874,0.2754070059312873,0.5590671389964647,0.0897556508917527,0.0661097925239256,0.0171690478002266,0.3489164107471224,0.4704436249901376,0.009205005846731,1.0,0.8381549332968959,0.3572474411982059,0.3501043318314301,0.9500213196610336,0.0513946517643946,0.4370835609703891,0.0288500565722598,0.0519906187179018,0.996724455306553,0.045294030755627,0.0850747352841973,0.2179343332640366,0.2087193454560638,0.013826227238141,0.2040193882584005,0.4131090432055545,0.1113668565341408,O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(Oc2ncc(C(F)(F)F)cc2Cl)c(Cl)c1,1,3.0845634260000003,O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(Oc2ncc(C(F)(F)F)cc2Cl)c(Cl)c1
9202,0.5956320391172027,0.7467143158695589,0.0206179853124566,0.1184868891292705,0.5040304171371541,0.0235816948864559,0.1356452664976116,0.0215454539386574,0.3491244961443538,0.4346556771483873,0.0671547947604707,1.0,0.6439965928405205,0.3571402736985322,0.2122669333875705,0.849383977871074,0.0,0.4570417183034561,0.0277940410552971,0.0760449682155452,0.8566110582691768,0.0188451146673621,0.0386670805859987,0.1718676319827212,0.0624063800223332,0.010122882129478,0.2040017904104492,0.487954089599287,0.1016620534875643,CCCCCCCCSC(=O)Oc1cc(Cl)nnc1-c1ccccc1,2,2.206193677,CCCCCCCCSC(=O)Oc1cc(Cl)nnc1-c1ccccc1
8116,0.4426015093348392,0.7501022209020167,0.0208238484530572,0.3109215426182057,0.4897450134151203,0.0471633897729119,0.0113032038813424,0.0188099363906351,0.3488873111924966,0.4369697006682643,0.0390059038209979,1.0,0.5272516018401469,0.3570628219692872,0.2121616887276028,0.9490913268534408,0.0118500928581839,0.4145060054141674,0.0188933388408972,0.0,0.8568416138468052,0.0148038530561442,0.0251182931744823,0.2158372745408688,0.0628104440521866,0.0130272794573251,0.0348578063440139,0.4878635238532187,0.0,CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1,3,1.6708622119999998,CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1
5652,0.439614730554706,0.7254478085392352,0.016017735901344,0.265543464824463,0.3394917832241124,0.0252681807945478,0.0091141684388188,0.0232360061678245,0.3526127581316544,0.2932815678923613,0.0375217126358162,1.0,0.499055807033069,0.3589482774463003,0.1308306214778949,0.9583649581427202,0.0060587090966886,0.6466849495335166,0.0145327849715342,0.0,0.7113923924556143,0.0051802694592421,0.0114423409791263,0.0785568739208263,0.0145070877644708,0.0148095695149779,0.0347451745789603,0.4882590152336128,0.0,OCC(O)C1CC=CCC1,2,2.12350971,OCC(O)C1CC=CCC1
7218,0.5737780613758481,0.72899836862037,0.0095251291593261,0.2908002102864484,0.4632163029059807,0.0,0.0111976896118307,0.0132945681030514,0.354528027874079,0.2972206039249028,0.0383550131047673,1.0,0.4704288945375373,0.3572398792576429,0.1701981668819314,0.9500217248936206,0.0,0.6040044231829824,0.0086420861694294,0.1101266108561084,0.576724987470424,0.0103605389184842,0.0132730014824868,0.1577436930083338,0.0264851882802559,0.0139625960406593,0.0174720612383857,0.5356406533938793,0.1249198034353447,CC(NCCNC(C)c1ccccc1)c1ccccc1,2,2.3181992730000003,CC(NCCNC(C)c1ccccc1)c1ccccc1
2923,0.5742304215150889,0.7260765663362297,0.0012826857222035,0.2616210812004382,0.2406707098182033,0.0,0.1360037070352479,0.0236321564877266,0.3472496820034602,0.2887293719413065,9.134120781371808e-05,1.0,0.6504507444933588,0.3669274402014793,0.195798125003816,0.8435038638256079,0.0,0.4802239066552821,0.0266266769634165,0.0616637058756298,0.7127167692486039,0.0,0.0174831018549316,,,0.0,0.1745251820316797,0.5355400774019945,0.2018520936891137,CN(C)C(=S)S,2,2.083610105,CN(C)C(=S)S
10678,0.5769664125160829,0.9378629033928084,0.020380450919456,0.0212428385799757,0.423898942014126,0.0335766908642588,0.1429066157403611,0.014436951364793,0.3253576253810826,0.468565528453409,0.0103079165089854,0.8763583035741295,0.7461341359564945,0.3570201051089569,0.2388093371922939,0.8269886026838552,0.006668792743928,0.4476674593814279,0.0335410642768628,0.1138594016543095,0.8541124178117385,0.0144410045370474,0.0378839013938067,0.0912074114891395,0.0239506741958061,0.0052359735152472,0.1748346617807989,0.4882526306810715,0.0677054702771925,COP(=S)(OC)Oc1ccc(C#N)cc1C,2,2.711387067,COP(=S)(OC)Oc1ccc(C#N)cc1C
11420,0.4399153749703022,0.7067208887556894,0.00365407074566,0.2812499182671452,0.3147856853805497,0.011719501361781,0.0660640100817953,0.0242914070709082,0.3524257317119131,0.2732012159066543,0.0385383564146769,1.0,0.5884086857234758,0.3624319072082714,0.1576576183294971,0.9749317202809854,0.0,0.4976130131577557,0.0033153140209407,0.0514471734594843,0.8534763304088985,0.0,0.0176703858827885,0.0298114743736508,0.0072535438822354,0.0,0.2040105678248253,0.4882404587411684,0.0,CC(CCl)OC(C)CCl,1,2.8404692860000003,CC(CCl)OC(C)CCl
6002,0.3457279508311961,0.7060793893070242,0.0,0.2632757555407216,0.1611874666934929,0.0,0.1358657772155458,0.0038866837359765,0.345615297763056,0.3163482911620681,9.134120781371808e-05,1.0,0.5845240895729156,0.367351925734175,0.6584922414477339,0.845299707079091,0.0,0.6945689991017249,0.0115263734487527,0.0,0.571282267542051,0.0,0.0161680122520539,,,0.0,0.2040149935562976,0.8008734687394408,0.0,S=C(Cl)Cl,2,2.092621699,S=C(Cl)Cl
7715,0.5798932725426311,0.7107033488264283,0.0164136265563451,0.3452363097527195,0.3385720945021622,0.0,0.010676109698088,0.0068038555782707,0.3417851626158448,0.3345486907801263,9.134120781371808e-05,1.0,0.6366369141716723,0.3574515954439779,0.2110546471942216,0.951093282177252,0.0,0.5926128595241971,0.0148919739228821,0.024880933399369,0.8585557404781458,0.0063445084526332,0.0184825721195923,0.0456037057445697,,0.0069812980203296,0.0348997591177499,0.4858984211185405,0.2408346158352363,O=NCNc1ccccc1,1,2.781847887,O=NCNc1ccccc1
6787,0.5742236439326438,0.9381440956488308,0.0246402343672677,0.2395934039287855,0.5705066452479209,0.0479352866455109,0.0096980617369939,0.0855430711634743,0.347299051579534,0.3926208942412894,0.1518557703876867,1.0,0.51723867140245,0.3588947666250521,0.1384834089911515,0.958106241972768,0.0,0.4142095648636732,0.0223559203318905,0.1641055471443065,0.856564769559236,0.1062085494545059,0.0397262321672468,0.3991744545657392,0.1467732387622174,0.1019008413466839,0.034843347940755,0.4879310423538129,0.0795403373314975,CC(=O)OC1C(N2CCCC2)CC2C3CCC4CC(O)C(N5CCOCC5)CC4(C)C3CCC21C,2,2.249563301,CC(=O)OC1C(N2CCCC2)CC2C3CCC4CC(O)C(N5CCOCC5)CC4(C)C3CCC21C
4503,0.4427792275702527,0.7084949906381389,0.0441497258457214,0.2835662621544356,0.4900799475840541,0.0958705732910218,0.008355707838534,0.0748689680114635,0.3415545393407777,0.4167728243800732,0.0370541652294952,1.0,0.5609979833360207,0.3596636950161416,0.1545299785697277,0.9617327614519394,0.0239675110515612,0.4167469414678849,0.0400567518543129,0.1109692313858029,0.8568929510598972,0.0,0.0493823659160827,0.1039963031645303,0.0116388041566537,0.0,0.0348722035127299,0.4878635256284497,0.0,C=CC(=O)OCC(O)COCCCCOCC(O)COC(=O)C=C,2,2.59753974,C=CC(=O)OCC(O)COCCCCOCC(O)COC(=O)C=C
2870,0.595857881724817,0.9378586138668742,0.021120766444308,0.0157236585682002,0.4338975474287482,0.0223844605761725,0.1437061913924906,0.0243238970784138,0.3490329425451219,0.4172139780852439,0.0189796279534125,0.8908540417296302,0.8748647478835483,0.3586474156347676,0.2513879659305197,0.8235011901637567,0.0056513233957859,0.4970255616308299,0.043300228084984,0.0887461566428685,0.8557074101212694,0.0181055276248427,0.0577140179253432,0.0406282829902864,0.0239506741958061,0.0031415841091483,0.2040017916539032,0.4879999708372348,0.1546926047336272,COP(=S)(OC)SCn1nc(Cl)c(C)cc1=O,1,3.685060661,COP(=S)(OC)SCn1nc(Cl)c(C)cc1=O
1327,0.5763614196884237,0.7521857628428008,0.0229774936162631,0.3070397765937178,0.4131208332033255,0.0126340903972739,0.0089981655537996,0.0219171425668787,0.3524255213328299,0.3749042080084536,0.0591645062370716,1.0,0.5668104714479213,0.3589644208489869,0.1424239610519975,0.958671902464931,0.0,0.5519032877202021,0.0208473267362295,0.0778800201207382,0.7202690591099019,0.0166750357136659,0.0258160273415034,0.0670095789083674,0.0512502846513989,0.0027206916466479,0.0347354646561656,0.4883119287744282,0.2499386405380808,CCCCc1c(C)nc(NCC)nc1O,2,1.7186947119999998,CCCCc1c(C)nc(NCC)nc1O
5269,0.575109827508584,0.7112141075920072,0.0097864169916269,0.3021539057495301,0.4170993221598102,0.0,0.0066412473280184,0.0248422819509845,0.3524240976823037,0.2441084415583751,0.0978045206639859,1.0,0.4455320945244301,0.3614195133569141,0.1055826490558413,0.9706098444947734,0.0,0.4920998997384619,0.008879150877319,0.107237907775021,0.7166126904793626,0.0,0.0130509982499759,0.0533580877497979,0.0016118986404967,0.0,0.0176002945503247,0.535323542956747,0.1535380051540316,CC/C(C)=N/CCCCCC/N=C(\C)CC,2,2.472,CCC(C)=NCCCCCCN=C(C)CC
2962,0.5740573672283313,0.7571127183922289,0.0153486806943922,0.2921884236646569,0.4642497852520646,0.0353011962482369,0.0660245865609689,0.0321397407951318,0.3490199076154881,0.3710547292779884,0.0402155468199098,1.0,0.6031879410659878,0.3571937977837895,0.1729392449892092,0.9497990730652862,0.0,0.3822702810740773,0.0139257556437563,0.0289035036829259,0.8556794502158654,0.01366484520812,0.0320054619318096,0.1362766758879013,0.0479013483916122,0.0052359735152472,0.204001785246302,0.4880035498342122,0.0693848965939326,CCCOCN(C(=O)CCl)c1c(C)cccc1OCC,2,2.154609437,CCCOCN(C(=O)CCl)c1c(C)cccc1OCC
2239,0.4422527729579881,0.7268209836025544,0.0147667214315406,0.2788534647371923,0.3350988542594258,0.0244962839219488,0.0088361640395608,0.0112589689847476,0.3415600831135745,0.3978205167478147,0.0190403006249754,1.0,0.5152304521268286,0.3592572208532347,0.1556474179047399,0.9598581682130224,0.0059250464290919,0.5807498178732795,0.013397747885275,0.0,0.8556552878114273,0.0,0.0112783142172308,0.0554854058182344,0.0145070877644708,0.0,0.0348385420124961,0.4879530429031602,0.0,C=CCC(CC=C)C(=O)O,2,2.390817396,C=CCC(CC=C)C(=O)O
13119,0.4426011096925506,0.7082313963245794,0.0208238484530572,0.3004699622910162,0.4977341003423086,0.0471633897729119,0.0071624584366368,0.0254887345313112,0.3488704700010203,0.3930298216147254,0.1626416874388703,1.0,0.4696463302967069,0.361120868245289,0.1141092760719716,0.9689301031673831,0.0,0.409499124952785,0.0188933388408972,0.0561790697707233,0.8568323581240285,0.0,0.0248731592208599,0.0870935607055962,0.0018133859705588,0.0,0.0348578145875719,0.4878635274702918,0.0,CCCCCCOC(=O)CCCCCCCC(=O)OCCCCCC,3,1.38,CCCCCCOC(=O)CCCCCCCC(=O)OCCCCCC
6519,0.9964030917726984,0.9363388913776964,0.0164571745283952,0.2642460120190268,0.4535650279831918,0.0670311048709534,0.0106913601165261,0.0380318243733115,0.3490166735670267,0.5512029497820989,0.0185863968541636,1.0,0.7605951625084963,0.3574387971144168,0.2158585166769503,0.9509908853533556,0.0241343818106189,0.447841706258601,0.0149314847075303,0.1130835215869652,0.996128353424653,0.0103605389184842,0.0482517834921935,0.0811340319540888,0.0252452654658065,0.0060459814369954,0.0608709900644581,0.4131182014096491,0.131240256463841,CN(C)C(=O)Nc1cccc(OC(F)(F)C(F)F)c1,2,2.345410153,CN(C)C(=O)Nc1cccc(OC(F)(F)C(F)F)c1
11012,0.4424152408449482,0.7516596788329255,0.0239276311882657,0.2660323383645187,0.4928426571440915,0.0473060819358058,0.0113206296462526,0.0177892484344911,0.3472253316313827,0.423661714193176,0.0285147803335563,1.0,0.5337660537786022,0.3571664835422802,0.2485017736450386,0.9496098199845184,0.0176731029934903,0.4455456146211259,0.0217093802194644,0.0539789362881981,0.8567413282235569,0.030507662849181,0.0243947617242722,0.282244817534848,0.1736693867564402,0.0162336453120958,0.0348496820048093,0.4879016044832053,0.0,CC(=O)CC(c1ccccc1)C1C(=O)Oc2ccccc2C1=O,0,4.790050003999999,CC(=O)CC(c1ccccc1)C1C(=O)Oc2ccccc2C1=O
261,0.5747195045093145,0.7438830853392446,0.005103030542964,0.2921223387770188,0.3403729217590939,0.0,0.0661653810242721,0.0051008047451051,0.3543192997032316,0.3673012771811098,9.134120781371808e-05,1.0,0.6533954572962781,0.3586824794350896,0.5147590176709549,0.9566714477538286,0.0,0.5707760058469744,0.0046299455828738,0.0,0.7167377581073241,0.0195360195360195,0.029716513002605,0.0365114503477506,0.0479013483916122,0.0035123978125444,0.2040281722363069,0.5354241831718791,0.1226991637858382,Clc1cc(Cl)c(Cl)nc1Cl,2,2.2428018240000003,Clc1cc(Cl)c(Cl)nc1Cl
4401,0.4416187455120492,0.9382153560083684,0.0219244244739602,0.0211150521460882,0.5233917267309706,0.0671533817285176,0.1429824226762911,0.0288113273122733,0.3513118352315799,0.47193183486261,0.0145387629168595,0.7512044046022333,0.747946171805917,0.3574605584304716,0.2605020239701563,0.8269791912385541,0.0133375854878561,0.4467656412891436,0.0681668791867961,0.2705519053450537,0.8545792507751891,0.0207210778369684,0.0779862354290574,0.1444189948129345,0.0191754998287492,0.012091962873991,0.1753685916858469,0.4881050303914163,0.0,COP(=S)(OC)Oc1ccc(SSc2ccc(OP(=S)(OC)OC)cc2)cc1,0,4.61852399,COP(=S)(OC)Oc1ccc(SSc2ccc(OP(=S)(OC)OC)cc2)cc1
2249,0.5740439066798737,0.9367893226576116,0.0049367564678635,0.1172811078167465,0.3951188693242284,0.011719501361781,0.1356451194471639,0.0418364714485399,0.3548450246336114,0.2880748656253447,0.0455430001426072,1.0,0.5780367634886057,0.3604100691373142,0.1547919345450696,0.8493877286950658,0.0,0.5097522851392229,0.0135665666924085,0.0537990565294276,0.8537143703456602,0.064324094990165,0.0208261531688837,0.0642743562118423,0.0048356959214902,0.0846664519792685,0.1745016943800487,0.4882403839655808,0.1073416520238559,C[C@@H]1O[C@@]2(CS1)CN1CCC2CC1,1,3.1064241010000004,CC1OC2(CS1)CN1CCC2CC1
5763,0.9972740859001304,0.974485871153344,0.0228072606346127,0.0303885734997955,0.4707461674512451,0.1312217854329686,0.1359124934177734,0.0620346490220495,0.3466944598267138,0.5787461181703568,0.0344369788524958,1.0,0.8592605150589003,0.3619568407268768,0.2349967977754115,0.8464615681743709,0.0503797374084613,0.5496302362970295,0.023702878899445,0.0594635723931046,0.9972718603627392,0.0,0.0816210878917692,,,0.0,0.1745499620545806,0.4130583583313407,0.0611079657409907,CN(CCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,2,2.113413565,CN(CCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
4732,0.4426022739600828,0.7281232499068649,0.0208238484530572,0.2725402539856575,0.5218671312726205,0.0471633897729119,0.0080639408659113,0.0254887345313112,0.3488888332956719,0.3977452355007714,0.1546513989154712,1.0,0.4653488765389402,0.3602170119031359,0.1188102230335741,0.9644527698283236,0.0,0.4100793445598667,0.0188933388408972,0.0,0.8568355404172885,0.0084593446035109,0.0251331287526112,0.2451150687111413,0.054023410692705,0.0181379443109865,0.0348578471037716,0.4878635274283316,0.0,CCCCC(CC)COC(=O)C1CCC(C(=O)OCC(CC)CCCC)CC1,2,2.15887526,CCCCC(CC)COC(=O)C1CCC(C(=O)OCC(CC)CCCC)CC1
7266,0.5758859784732631,0.757408982343538,0.0401868603891605,0.3246243191151662,0.5074447403882806,0.0479352866455109,0.0115631222916838,0.0352014137547488,0.3472588284500481,0.4443590832729567,0.0103079165089854,1.0,0.6367163091056505,0.3567343926167249,0.2458256946447549,0.9475995242686032,0.011443094656811,0.3781124312612073,0.0364612704513208,0.0,0.8559119791214383,0.0376603681879154,0.0440521441226647,0.2278312896455719,0.1679501855321263,0.0135137727643548,0.0348491138932245,0.4879058232161766,0.1039146198464473,CCOc1c(OC)cccc1-c1nc(=O)c2cc(C(=O)O)ccc2[nH]1,1,2.929846623,CCOc1c(OC)cccc1-c1nc(=O)c2cc(C(=O)O)ccc2[nH]1
2887,0.9965231358589624,0.9361515647699864,0.0207723826679071,0.2758489445562935,0.4280141579384986,0.032587057488373,0.0660272633139864,0.0101390340728975,0.3253581799099074,0.5010700936085822,0.009205005846731,1.0,0.7776556733672293,0.3571356185465175,0.3693898951880058,0.9496270915775296,0.0119117249191058,0.5144855780617235,0.018846644277222,0.0219728006738215,0.9966167661949202,0.0471804450078385,0.0422157457430056,0.0971525641628215,0.071686106072974,0.0141305353580117,0.2040017850400767,0.4131885854937733,0.2288725857258547,N#Cc1cc(Cl)cc2[nH]c(C(F)(F)F)nc12,0,4.7100583060000005,N#Cc1cc(Cl)cc2[nH]c(C(F)(F)F)nc12
6192,0.4406885646354526,0.7107332156871753,0.00730814149132,0.2986222647897297,0.3978239422556271,0.023439002723562,0.0109385237775944,0.0197786656221725,0.3526731172426223,0.3059557152407883,0.0392804520072678,1.0,0.4861511203933007,0.357250414944129,0.1514307683149456,0.9500650584991832,0.0,0.5086777383604242,0.0066306280418814,0.0289035036829259,0.8539790655280709,0.0063445084526332,0.0129574133001686,0.0750237565282743,0.0036267719411177,0.0069812980203296,0.0347835111373058,0.4882010690951431,0.0,CCOC(C)OCCc1ccccc1,3,1.4924651830000002,CCOC(C)OCCc1ccccc1
5688,0.5771435098980964,0.5094640951596432,0.0188364773649517,0.344590093768901,0.2013510263114029,0.0,0.0053410181649981,6.257541731269304e-05,0.3251913669981173,0.3557807645982806,0.0095658209163945,1.0,0.6066022298048526,0.3619579785406818,0.2981231503634076,0.974597592896376,0.0,0.5028583984517131,0.017090210305131,0.0,0.7232786288557803,0.0,0.0111721407005745,,,0.0,0.0177947143825246,0.5348323076823425,0.42058960728943,N#CCC#N,0,3.2178982999999994,N#CCC#N
4188,0.5741482443713604,0.7493704114711404,0.0184524634296007,0.2926899026002802,0.4764329722470181,0.0354438884111308,0.0113952900245721,0.0251750453198022,0.3488995266065381,0.4011714583364794,0.0193148488112453,1.0,0.576645844823063,0.3570108222163332,0.2427380645289307,0.9488409898266578,0.0060587090966886,0.3954362904656153,0.0167417970223235,0.079509350596697,0.8558633702570146,0.033919850642734,0.0256331322541702,0.2021924159306642,0.1084841805237515,0.0150851323403774,0.0348180512805445,0.4879711634899754,0.0634604390048418,CC1Oc2cc(C(=O)c3ccccc3)ccc2N(C)C1=O,2,1.90511867,CC1Oc2cc(C(=O)c3ccccc3)ccc2N(C)C1=O
5898,0.4414239893750538,0.726076566336229,0.0147667214315406,0.2931525601173682,0.2406707098182033,0.0244962839219488,0.0061735782727313,0.0172412916764642,0.3472496820034606,0.330918513020017,0.0295314241124171,1.0,0.5372881108321136,0.3616157585550141,0.1227423945211071,0.9708968665431752,0.0060587090966886,0.5264863671898478,0.013397747885275,0.0,0.8556381936731694,0.0,0.0110489343368118,,0.0145070877644708,0.0,0.034806629830611,0.4880114999362918,0.0,CC(=O)C(C)O,3,1.069944221,CC(=O)C(C)O
5365,0.5736013508659623,0.7089081324222001,0.0084166353253231,0.2702241399390591,0.3145002426748513,0.011719501361781,0.1358644221033043,0.018079867831632,0.349110872049341,0.365726071293444,0.0397479994135888,1.0,0.6109517391934752,0.3622418069416721,0.1335412893519689,0.8453257869764593,0.0,0.4062044528120676,0.0191627305544081,0.0286317194552897,0.8537159298003051,0.0,0.0184415779952515,0.0091278625869376,0.0072535438822354,0.0,0.1745121542375839,0.4882403951793576,0.1324084518062032,CCNC(=S)OC(C)C,1,2.634326134,CCNC(=S)OC(C)C
1538,0.5736092360653451,0.936368330345006,0.0219323422870603,0.2687747876136917,0.4478296200548736,0.0354438884111308,0.0109875947429953,0.0175422693108048,0.3488882209877891,0.3924364978100881,0.0579548632381597,1.0,0.578736531527871,0.3572050103686141,0.1928117821142267,0.9498143322596452,0.0055595223406923,0.3963997790223053,0.0198990679046712,0.0524282837148027,0.8558664690609917,0.030583534415142,0.0251697765244776,0.1279194932278544,0.0562755487149115,0.0080127677993056,0.0348180329762406,0.4879711643742993,0.0704421842150425,CCCC(=O)c1ccc2c(c1)OC(C)(C)C(=O)N2,2,1.849145535,CCCC(=O)c1ccc2c(c1)OC(C)(C)C(=O)N2
1096,0.1373001593650862,0.937974120255106,0.0,0.244186525605341,0.4204702873814463,0.0,0.0104879075601944,6.257541731269304e-05,0.3491388819801587,0.2659111986245764,0.0781134656542333,1.0,0.374577300826533,0.3582722535969781,0.1312192054314442,0.955063547542864,0.0,0.6150769592148644,0.0,0.0,0.5860449873444796,0.1112939749122544,0.0,0.1097608818684154,0.0615483608011545,0.0858118728226745,0.002593943046203,0.7874557078083686,0.0,C=C1C2CCC3C2C(C)(C)CCCC13C,3,1.51444002,C=C1C2CCC3C2C(C)(C)CCCC13C
10332,0.5742472529768283,0.7430211928819191,0.002565371444407,0.2862955584709821,0.5275527767572877,0.0,0.0116478034993156,0.0430490480227216,0.6189850754458962,0.3129919202117997,0.0090066018551187,1.0,0.462014138965208,0.3570350977358136,0.2048042007302167,0.949025614176436,0.0,0.5415626585243191,0.0023275444047341,0.1431585972764485,0.7122269204547305,0.026114989132115,0.0149589095256215,0.2634764466856402,0.0263611279188432,0.0318266606475809,0.0175183984250448,0.535533585776444,0.1005620340343501,C(=C/c1ccccc1)\CN1CCN(C(c2ccccc2)c2ccccc2)CC1,3,1.75355242,C(=Cc1ccccc1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
5994,0.4394221570762573,0.715618511032874,0.008008867950672,0.3044408525130599,0.4111070059521428,0.0126340903972739,0.011257117287783,0.0119034857091006,0.3524352320065855,0.2976317987531898,0.0482058353433089,1.0,0.4429398271853096,0.3570213475859558,0.1545179776172712,0.9489435627976462,0.0,0.5980901495011255,0.0072663924857671,0.0,0.711016844556761,0.0063445084526332,0.0057635129021436,0.1185098795445041,0.0072535438822354,0.0069812980203296,0.0347353170209338,0.4883122384218914,0.0,CCCCCC(=Cc1ccccc1)CO,2,1.7082360090000002,CCCCCC(=Cc1ccccc1)CO
5826,0.4422628546136862,0.7260303435508674,0.0104119242265286,0.2604447862466482,0.3903934954471014,0.0235816948864559,0.008321827563711,0.0127756549743119,0.3417858140496344,0.4764285641342112,0.0754196314701397,1.0,0.4835546276133731,0.359809998033869,0.1379731622325373,0.96257103453085,0.0,0.4130075011029293,0.0094466694204486,0.0,0.855306854469168,0.0230495558237507,0.0122696179876011,0.1462796377788754,0.0239506741958061,0.0329475138259644,0.0348391777942933,0.4879544148957795,0.0,O=COC1CCC2CCCCC2C1,3,1.385637251,O=COC1CCC2CCCCC2C1
5486,0.5749472732897825,0.9361505083052616,0.0233140006730141,0.2657466160824491,0.4437521402180261,0.0362157852837298,0.0111075141136363,0.0238369078674791,0.347261875574376,0.4449727736912503,0.0489479309358998,1.0,0.5685291446011804,0.3571292476722476,0.1747055160963008,0.949441699129578,0.0060386978745332,0.4603651504293206,0.0211526373448752,0.0,0.8556561342636758,0.0088432731222457,0.0246992166667317,0.0937667251737075,0.0252452654658065,0.0060459814369954,0.034810696003554,0.4879986884583914,0.068250042110197,CC(=O)C/N=C(\O)Oc1cccc(C(C)(C)C)c1,2,2.3967396990000003,CC(=O)CN=C(O)Oc1cccc(C(C)(C)C)c1
6627,0.5959611773638651,0.936853672719738,0.0194659435064035,0.2659826251541237,0.4861156458886349,0.023439002723562,0.0660693271053416,0.0278369569070141,0.3526352522523478,0.3671782796539207,0.0564605493642419,1.0,0.6922920645437944,0.3572408220744951,0.2309269101536343,0.949732822658068,0.0057442031551818,0.5042944235021479,0.017661320737774,0.0463115495032625,0.854528580840038,0.046055729303081,0.0460808852921039,0.1439449469779192,0.0316580526978606,0.0239988902121671,0.2040105799470257,0.4882022359716803,0.1762204473850796,CCCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1,2,2.355767687,CCCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1
7469,0.5884636053498349,0.7168097870052966,0.0302737583879332,0.1184582057040618,0.4891398156443842,0.0235816948864559,0.1356453380606707,0.0276998442652348,0.3491012340585435,0.3837883718167996,0.0381573073731696,1.0,0.671023980845581,0.3572191850760237,0.2244357178947614,0.8493593449844553,0.0,0.4313039942926002,0.0365546595786713,0.051526116744187,0.855661339841643,0.0228668157037336,0.0459834128828535,0.1465372045870369,0.0432930187147654,0.0096735702991928,0.174501699764382,0.4880098198134951,0.2171051595334893,CC(C)=NNC(=O)CSc1cc(Oc2ccc(C)cc2)ncn1,2,2.564814617,CC(C)=NNC(=O)CSc1cc(Oc2ccc(C)cc2)ncn1
2636,0.5770390188581807,0.7315741638174877,0.0252736594152695,0.2911321929305344,0.4356875707707668,0.0354077099772427,0.0109510025067496,0.0322313206868151,0.325364570708957,0.3995239916421133,0.0093728216963434,1.0,0.6461673461881665,0.3572286295386611,0.2294693202251954,0.9500006477459184,0.0,0.4721658985371471,0.0229306226540471,0.024338748829441,0.8544603572610131,0.0115247779118753,0.0325253590274653,0.1119707129437077,0.0160333704833553,0.0143860827778186,0.0347947482179393,0.4877254449291078,0.1385746338025654,N#C/C(=N\OCC1OCCO1)c1ccccc1,2,1.6669999999999998,N#CC(=NOCC1OCCO1)c1ccccc1
4646,0.5737018962181215,0.745629085859132,0.0224826302975118,0.2938802937661672,0.4472221171644178,0.047020697610018,0.0109235514284726,0.0267041231090102,0.3490396140327525,0.4638122919335598,0.0093728216963434,1.0,0.6111633990751194,0.3572603631414813,0.2046874030406454,0.9500640227223144,0.0122914522203351,0.4627412621682469,0.0203983405470447,0.0308318529378149,0.8566558045633044,0.0157544502136308,0.0321756867921955,0.1310120564120279,0.0456588129002588,0.0060459814369954,0.0348452000398917,0.4879219150593332,0.0642840600737781,CNC(=O)Oc1ccccc1C1OCC=CCO1,0,3.852595,CNC(=O)Oc1ccccc1C1OCC=CCO1
2171,0.5740450830891917,0.937759433215977,0.0616005859181693,0.0297202484272183,0.4087267372317816,0.095512388511313,0.1358409105692221,0.0553234500818795,0.3470837550167652,0.4508430061919161,9.134120781371808e-05,0.5842351944660125,0.7517532072248345,0.3638062992183419,0.1873083562798025,0.8680324034392041,0.039978643851821,0.5721840816666467,0.0629370880551713,0.0,0.8556847472818101,0.0,0.0659294809897944,0.0186176349090376,,0.0,0.1650927104326646,0.4878888235633262,0.0897597699690147,O=C(O)CN(CP(=O)(O)O)CP(=O)(O)O,2,1.826246521,O=C(O)CN(CP(=O)(O)O)CP(=O)(O)O
10484,0.5763643594793615,0.9366278827371448,0.0209109443971575,0.270940119003318,0.4562075701547405,0.0255173866864474,0.0125485069103166,0.0167708685090404,0.3525604917605602,0.3643411893318254,0.0083561779174827,1.0,0.5588815494874508,0.355821994149644,0.2551150574946424,0.9430705780410764,0.0055595223406923,0.5255780688545816,0.0189723604101937,0.048677497658882,0.7275015969141696,0.0108307534027855,0.0178098180104336,0.1186711991007347,0.0036267719411177,0.0139625960406593,0.0347650213207142,0.4876968207863801,0.0614021676781989,O/N=C/C(O)(C#Cc1ccccc1)c1ccccc1,3,1.4580000000000002,ON=CC(O)(C#Cc1ccccc1)c1ccccc1
2121,0.5737810236900815,0.7485747865606746,0.0463667135137275,0.2880183741173232,0.5352982431415512,0.0724315705674597,0.0112156005721524,0.0490449515192736,0.3488884892312749,0.4258742903226657,0.0383550131047673,1.0,0.6015874179334811,0.3572296189803586,0.1885870731393571,0.94992004823758,0.0238441811827125,0.4111108272134065,0.0420682099818609,0.1059409365694615,0.8568386506759448,0.0231113592555256,0.0499289739475833,0.2702265347305745,0.1125487910154532,0.012091962873991,0.0348636970992459,0.4878635258849201,0.0851926376466261,CCOC(=O)C(NCCNC(C(=O)OCC)c1ccccc1O)c1ccccc1O,2,2.716497907,CCOC(=O)C(NCCNC(C(=O)OCC)c1ccccc1O)c1ccccc1O
2281,0.9956565852354288,0.9363796111617326,0.0416358201864644,0.1159548045611543,0.519638562785434,0.0825220261909851,0.1356454692468698,0.0644674344199436,0.3471970509256865,0.4298932305738781,0.0532892726845338,1.0,0.7317274503602978,0.3574412019785113,0.2249864594153434,0.8493476562183854,0.0520237380233802,0.3793092046643825,0.0468633824823548,0.0473059524210538,0.9951938904270592,0.144738402706951,0.0630112766698052,0.1135735933075966,0.1267412922527455,0.1410075789281698,0.1745017026011051,0.4132594141983604,0.0987799607464607,COc1ccc(OCC(=O)N[C@@H]2C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@H]23)cc1F,3,1.755234371,COc1ccc(OCC(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)cc1F
10652,0.4444635140691977,0.7461510560485171,0.1548724242364259,0.2581548607085214,0.678987940497227,0.2943576635054331,0.0113496958686175,0.2352764095440526,0.3488816474270945,0.4382272447423265,0.2221944812027778,1.0,0.5774564627279082,0.3572964200975378,0.1734483977804875,0.9502843576558664,0.1599945814606541,0.4463877083171435,0.1405147177672814,0.0487619570549006,0.8572358438324885,0.0704115317443209,0.1479144909098998,0.0,0.0,0.0228008238561467,0.0349882298882495,0.4878573596093117,0.0,CC(/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,2,2.49,CC(C=CC=C(C)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)=CC=CC=C(C)C=CC=C(C)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
3743,0.4401381003138129,0.7055498393566327,0.0086145806528236,0.283896059087807,0.2984803112752991,0.023439002723562,0.0082084627769037,0.0262693781469531,0.3417855044146158,0.3238971060644726,0.0090982735100735,1.0,0.5267123638910837,0.3596989910424609,0.1428510199222161,0.9620184347530968,0.0,0.5006835110896225,0.0078159515813293,0.0,0.853494168221,0.0063445084526332,0.0127103753239254,0.0277427029091172,,0.0074047847574889,0.0347632501716095,0.4881905706811145,0.0,C=CCOCC1CO1,2,1.91978255,C=CCOCC1CO1
3480,0.4405421555107907,0.9356384900992138,0.0109622122369801,0.0270389819289415,0.3532998244335629,0.0328512176329117,0.6409655379780845,0.036468418645884,0.3524256090692018,0.5142427908645113,0.0184844089348884,1.0,0.6496222561234386,0.3627449636379428,0.1630654371226044,0.4909028086749788,0.00873915549145,0.4816655989231232,0.0099459420628221,0.1454759490475863,0.8539357109198484,0.0,0.0317142470336413,,,0.0,0.2040017826352267,0.4882608856720056,0.0,CO[Si](CCCCl)(OC)OC,2,1.858755359,CO[Si](CCCCl)(OC)OC
7308,0.442445567934856,0.7615934149375672,0.0303806488647835,0.3129966038680438,0.4481461250232548,0.0590064787305864,0.0117186637865283,0.0242923527589155,0.347261425544198,0.4125984443090222,0.0190403006249754,1.0,0.5776632192281941,0.3565819081831544,0.2379688864195566,0.9467179688145568,0.0059250464290919,0.3724917530115481,0.0275641601264344,0.075991706257546,0.85595637783288,0.0327763633039105,0.0302596883250887,0.1781652071469173,0.0885017711728458,0.0119392708352356,0.0348528760483284,0.4878988404054751,0.0,COc1ccc(C(=O)CCC(=O)O)c2ccoc12,2,2.304956154,COc1ccc(C(=O)CCC(=O)O)c2ccoc12
13293,0.44068789707878,0.7052089042837216,0.00730814149132,0.2990484714387427,0.3672562152834038,0.023439002723562,0.0087318114064794,0.0197786656221725,0.3524254202282981,0.3287464772038662,0.0589715070170204,1.0,0.4669148854654289,0.3592574068765315,0.1070075998095087,0.9598491984444169,0.0,0.5130775998502819,0.0066306280418814,0.0578070073658518,0.853979184664783,0.0,0.0129514825300676,0.0361956852362891,,0.0,0.0347834957853403,0.4882011040709834,0.0,CCC/C=C/C(OCC)OCC,2,2.302,CCCC=CC(OCC)OCC
10859,0.4423425570440282,0.9603093587930804,0.0156139274332429,0.2499397281418488,0.4914131899391863,0.0345101948086376,0.0110720113444463,0.0060968568336358,0.3491183265384205,0.3993563970504232,0.0601811500159323,1.0,0.4960837426803447,0.3572313877541013,0.1879228172448673,0.9499700919867432,0.0,0.3663839960335755,0.0141664122411594,0.0524282837148027,0.8565630323633285,0.1791163588965298,0.0193070248137889,0.1580606224353765,0.0408055454428698,0.2958184592029094,0.0348443479768999,0.4879116776112647,0.0,CC1(C)C(C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C,1,3.345504424,CC1(C)C(C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C
13190,0.4425998888698361,0.7099567076725218,0.0208238484530572,0.295322534980551,0.3944014223005524,0.0471633897729119,0.0085872539005882,0.0244719548651831,0.3488618610288832,0.4334835910367922,0.0589715070170204,1.0,0.5453926297511543,0.3593532471184494,0.1524673386776726,0.9601404055578084,0.0118500928581839,0.413908672020096,0.0188933388408972,0.053162224019951,0.856866469680948,0.0,0.0243885331566149,0.0466574788514509,0.024323623532864,0.0,0.0348577397968531,0.4878635137719137,0.0,CC(C)OC(=O)/C=C\C(=O)OC(C)C,2,1.971,CC(C)OC(=O)C=CC(=O)OC(C)C
9357,0.5747623697687081,0.7268792828802721,0.02547556364932,0.2865522059338355,0.2764992474443263,0.0238309007783555,0.005139153374004,0.0188204596863105,0.3491357894269352,0.3849333336912022,0.0090066018551187,1.0,0.7146497581567207,0.3625118787949396,0.1614927619408134,0.9756677724516688,0.0059970441622643,0.5611804765478676,0.0231138090192345,0.0,0.8556707990342332,0.0103605389184842,0.0245183629805895,0.0182557251738753,0.0145070877644708,0.0089383658939917,0.0348093149873341,0.4877232693015154,0.3294827638652544,NC1CONC1=O,3,1.133934702,NC1CONC1=O
8394,0.5818335249932243,0.936184067461954,0.0378115164591539,0.2654127081099774,0.4557724834264216,0.0360810888106231,0.0113339103741294,0.0172035663666257,0.3468509029760055,0.4938497755278457,0.0489479309358998,1.0,0.6557326524649276,0.3569069284135083,0.1904901182633542,0.9484221523200494,0.0151484567601174,0.3844881635985138,0.0343061367432337,0.0508776311414073,0.9953577028521076,0.0134061254318108,0.0424472790215628,0.0392661070671372,0.088255949006193,0.0039269801364354,0.0349792046813873,0.4852275401808112,0.1328386177889294,COc1c(C(C)(C)C)cc([N+](=O)[O-])c(C)c1[N+](=O)[O-],1,2.898370792,COc1c(C(C)(C)C)cc([N+](=O)[O-])c(C)c1[N+](=O)[O-]
6330,0.4550734104477481,0.9349696983030252,0.011662938696332,0.2704845316712796,0.2419520091259402,0.0250993269099694,0.0067698035579866,0.0110390545050698,0.3522354774096075,0.2554436964646748,0.0390059038209979,1.0,0.5061179535012578,0.3610924156648358,0.0896303278037939,0.9687340829706262,0.0055595223406923,0.610610396280556,0.0105817065067078,0.0,0.8549285807555453,0.0,0.0115014522590997,,,0.0,0.0356771938504483,0.4824984759464563,0.0,CC(C)(C)OO,1,2.27088369,CC(C)(C)OO
9758,0.573246603091979,0.7462422937396449,0.0434885884518695,0.2856118998541472,0.4346034851063624,0.0607120692056787,0.0111633538191938,0.0357501570357281,0.3468476005148466,0.434449559876954,0.0184810815636996,1.0,0.6421661306078376,0.3570564350360867,0.2064113223271684,0.9490565653807668,0.0178471370204482,0.376531939250066,0.039456906305562,0.0,0.8558617545460588,0.011912857576339,0.0346821181937268,0.1370246888917357,0.0791327782912249,0.0052359735152472,0.0348597694254404,0.4878636935725513,0.0640388273503968,COc1ccc(CC(N)C(=O)O)cc1C(=O)O,3,1.5037489309999998,COc1ccc(CC(N)C(=O)O)cc1C(=O)O
1335,0.5753109362416013,0.7405898613588662,0.0136938577564876,0.269997031617809,0.4912382604899935,0.023439002723562,0.1358645653241814,0.0246432666586166,0.3491157939341602,0.3808029872896661,0.0379892600421372,1.0,0.6147215331932323,0.3569974527246366,0.2183597350841796,0.8453246343201645,0.0,0.3927809989380714,0.023950719275875,0.0573707352497811,0.8540280945577535,0.0324594975847483,0.0327494110978436,0.2063689665707503,0.0595200399400423,0.0235226288318796,0.1745121607235249,0.4881798627447732,0.113208560514887,COc1cccc(N(C)C(=S)Oc2ccc3c(c2)CCCC3)n1,2,1.972384032,COc1cccc(N(C)C(=S)Oc2ccc3c(c2)CCCC3)n1
4527,0.4422533154500452,0.7264404763356758,0.0147667214315406,0.2680582889545974,0.269368765127937,0.0244962839219488,0.0660761772333657,0.022638594190055,0.3473126652411359,0.4222190258878319,0.0080257011527572,1.0,0.7545270865128632,0.3626226502100247,0.2757066938934547,0.9752478656146168,0.0112622663794151,0.5846390449542693,0.013397747885275,0.0257235867297421,0.8556550824149446,0.0,0.0223628288924921,0.0182557251738753,0.0145070877644708,0.0,0.2040105854886018,0.4879530919583191,0.0,O=C(O)C(Cl)CCl,1,2.694344037,O=C(O)C(Cl)CCl
10156,0.5744922465861928,0.9390366492044144,0.0184207921772006,0.2423026102275064,0.5356503423847324,0.0473072791171139,0.0114871816117675,0.0474084118267673,0.3491516806447578,0.4415370688089594,0.092040509765838,1.0,0.521896988416454,0.3569764713740337,0.1890710286396149,0.9486996636310446,0.0114845687697843,0.4165184629458449,0.0167130619062157,0.16853720931217,0.8565551511452717,0.0850499847370801,0.0267144265558162,0.3383165216501801,0.0674736962505727,0.1071522378389675,0.0348413311544206,0.4879403868212564,0.0519512258767339,O=C(OC1CC2CCC(C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1,2,2.414883736,O=C(OC1CC2CCC(C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1
3084,0.5749371919996602,0.76122343826778,0.010206061085928,0.1126075761747624,0.4070037512313252,0.0,0.1358737480621842,0.0101390340728975,0.3548210529475342,0.3811392992229052,0.0103079165089854,1.0,0.6031889676445241,0.3566405193991004,0.2969928168902294,0.8449752959044442,0.0,0.5246157620542116,0.0194033871518111,0.0235634225427433,0.7168507523256304,0.0480461382517665,0.0203993309771862,0.1201184448210862,0.0768312661215753,0.0405147244672161,0.1745125501522208,0.5353696588573146,0.1830920555068435,Cc1nc2cnc3ccccc3c2s1,2,2.323883618,Cc1nc2cnc3ccccc3c2s1
11094,0.3447106534123358,0.7078018169771627,0.0,0.290336614562892,0.2393144360165433,0.0,0.0660645963803068,0.011950590455684,0.3489394311018934,0.2663472263332771,9.134120781371808e-05,1.0,0.5686047385017109,0.3590303438648062,0.2279934584755404,0.95862491954974,0.0,0.6511360961232014,0.0,0.0514471734594843,0.5728425718697077,0.0,0.0111761151630052,0.0258174941318504,,0.0,0.20401056548665,0.7886254536074193,0.0,C=C(CCl)CCl,1,2.920811805,C=C(CCl)CCl
1418,0.5775881543978636,0.7206619231329422,0.0248342207882182,0.1184768935819532,0.4350485296254477,0.0,0.1356451724185939,0.0332079500701549,0.3524211599115471,0.3693182236384176,0.0766135086774411,1.0,0.5898482975195597,0.3622002469401035,0.1495741882187808,0.8493911320752104,0.0,0.5572322930785069,0.0316194033871517,0.0528631719455289,0.7226976006560799,0.0126890169052664,0.0402027353134451,0.015760268055659,0.0492522549660833,0.0024334605870882,0.1745016970306403,0.5350171037491797,0.3726567010796582,CCSc1nc(NC(C)C)nc(NC(C)C)n1,2,1.816140982,CCSc1nc(NC(C)C)nc(NC(C)C)n1
3140,0.5749475983113552,0.9349854688173148,0.0467269740097784,0.2696134278370779,0.6103941706813308,0.0489925678438977,0.0115367383843322,0.087786104348672,0.348889007497712,0.3644908879766953,0.1128394134308116,1.0,0.5649344144730932,0.3570775537793907,0.1805931953709232,0.9492256047795108,0.0354833922063731,0.5351830675376954,0.0423950719275874,0.2755883566919513,0.8558235888882129,0.0687511772932618,0.0585945807870378,0.5062017016672155,0.1707312385153193,0.0542787341939618,0.0348198869497572,0.4879708780454591,0.1460036324284909,CC(C)(C)NC(=O)C1CN(Cc2cccnc2)CCN1CC(O)CC(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O,3,1.912967743,CC(C)(C)NC(=O)C1CN(Cc2cccnc2)CCN1CC(O)CC(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O
8332,0.5770403588084385,0.7544607470429084,0.0262713038658722,0.2281578075696599,0.5714343201799937,0.035158504085343,0.2094733100163239,0.01517726340069,0.3544613956059248,0.4562063317787986,9.134120781371808e-05,1.0,0.7486528021960762,0.3574602168844859,0.4906846064880435,0.9499267250874314,0.0,0.4493915261180616,0.0238357788114437,0.0587011841711119,0.8543559251320461,0.0670055997797946,0.0943644697394473,0.2267931809930083,0.3123547571677587,0.0160369188203281,0.5909664236195078,0.4881901361245941,0.1089439403264071,Brc1cc(Br)c(Oc2nc(Oc3c(Br)cc(Br)cc3Br)nc(Oc3c(Br)cc(Br)cc3Br)n2)c(Br)c1,2,2.484272581,Brc1cc(Br)c(Oc2nc(Oc3c(Br)cc(Br)cc3Br)nc(Oc3c(Br)cc(Br)cc3Br)n2)c(Br)c1
6234,0.442269898209795,0.7265250589789445,0.0104119242265286,0.2899755962563291,0.397764698654709,0.0235816948864559,0.0109411751322074,0.0127756549743119,0.3490546438109961,0.3923121521086614,0.029998971518738,1.0,0.4960293228111505,0.3572504141952302,0.1710030954837681,0.9500650516903693,0.0,0.4109194448988021,0.0094466694204486,0.0280895348853616,0.8565198099194814,0.0063445084526332,0.0123224836475134,0.0795086175865266,0.0160333704833553,0.0069812980203296,0.0348392795297744,0.4879543380379139,0.0,CC(C)C(=O)OCCc1ccccc1,3,1.5678810769999998,CC(C)C(=O)OCCc1ccccc1
9634,0.5754954402088133,0.9379690087068084,0.0830934895781784,0.2556803140898036,0.5802107225369615,0.0727169548932475,0.0117919128324124,0.0652024528830313,0.3468280169522619,0.4866992400619391,0.0286976568648714,1.0,0.6559251322886176,0.3566915105136629,0.2203508756106185,0.9473478147405084,0.0416910042143773,0.5364267828141724,0.0753901689984015,0.0517788028056728,0.8561991081477878,0.0372016858169418,0.0721112472951197,0.3712735235235393,0.212864550091505,0.0173279363892382,0.0348697416124716,0.4878628940823589,0.1878681214223691,CC1C(c2cccc(C3(NC(=O)O)C=CC(=NC(=O)CN)C(=NC(=O)O)C3C)c2)=CC=CC1=NC(=O)CN,3,1.920509615,CC1C(c2cccc(C3(NC(=O)O)C=CC(=NC(=O)CN)C(=NC(=O)O)C3C)c2)=CC=CC1=NC(=O)CN
11976,0.995656708495266,0.7646868165379569,0.0334092123755418,0.276469145463986,0.5462061291154153,0.0346870595083035,0.0114323047055672,0.0448937578259516,0.3491049377492862,0.4119155061712601,0.0850769877100356,1.0,0.6354792895434447,0.3568313457964744,0.2011457087453576,0.9479719619959522,0.0060587090966886,0.4463457579188759,0.0303119556042455,0.1825034458335739,0.99519325085515,0.0783839932738303,0.0531421849186273,0.3198632234325045,0.1349242223167225,0.0405444000723743,0.0608287963178435,0.413259446767686,0.1731808241145356,Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2O,1,3.816997533,Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2O
10290,0.4413916513009508,0.5282457213098508,0.0067578534808685,0.410321541255427,0.2654883583347613,0.0118621935246749,0.0096832660636673,0.0064171610508044,0.3417752859832135,0.3413607438165729,0.0103079165089854,1.0,0.4960293228111505,0.358377171946554,0.1710030954837686,0.9555473826796966,0.0,0.5397481420228251,0.0061313553995079,0.0,0.854609998470522,0.0,0.0056505834416551,,,0.0,0.034804942882617,0.4880212867319344,0.0,C/C=C/C=C/C=O,1,2.50573317,CC=CC=CC=O
1873,0.4427957421770228,0.7271391207643836,0.0208238484530572,0.2902122494016595,0.3683110253324267,0.0471633897729119,0.066027735493078,0.0184896321734665,0.3468285359298808,0.4435167254190068,0.0298059722986869,1.0,0.669101133034067,0.3596831912237953,0.2152590247147355,0.9614584868222044,0.018093482769362,0.4475728766908009,0.0188933388408972,0.0605793367357737,0.8569929477922944,0.0,0.0298345888301329,,0.0380193254137702,0.0,0.2040017833357602,0.4878825538686335,0.0,C=C(Cl)C(OC(C)=O)OC(C)=O,1,2.779501795,C=C(Cl)C(OC(C)=O)OC(C)=O
2022,0.602416341148458,0.941393122252684,0.104752667313288,0.0320193724486351,0.5901509137501034,0.1008580949348926,0.1359582922262338,0.063493542915294,0.3449565449698827,0.4650987127411022,0.0162303127096417,1.0,0.8684465914613264,0.3567859926252609,0.3390346689513174,0.8460984250478972,0.0965183839319642,0.5243097269495522,0.1010614033512328,0.0530777646239325,0.9952031516194196,0.0559502122835398,0.1304277885015091,0.2294340769291857,0.2695311636769637,0.0167384062578288,0.2040106049383342,0.4852799474687217,0.2228431399266919,O=C1c2c(cc(S(=O)(=O)O)cc2Nc2nc(Cl)nc(Cl)n2)C=C(S(=O)(=O)O)C1N=Nc1cc([N+](=O)[O-])ccc1O,3,1.840980541,O=C1c2c(cc(S(=O)(=O)O)cc2Nc2nc(Cl)nc(Cl)n2)C=C(S(=O)(=O)O)C1N=Nc1cc([N+](=O)[O-])ccc1O
4887,0.4422439194390428,0.4779311584761416,0.0147667214315406,0.479266187240615,0.0971598494714073,0.0244962839219488,0.0003364477534719,0.0117673588178117,0.3382445661492917,0.479388176024254,9.134120781371808e-05,1.0,0.5930690893729846,0.3669910204850703,0.1730937375982221,0.9961471147397282,0.0,0.5943249444341683,0.013397747885275,0.0,0.8546172399491763,0.0,0.0106560359696318,,,0.0,0.0348383966938964,0.4879531972817497,0.0,O=CO,2,1.6216011119999998,O=CO
2060,0.4412296296288969,0.9377055002554048,0.0306340188839842,0.248370547378092,0.5351684080270845,0.0721461862416719,0.0660681903665413,0.0479176393982728,0.3525627395236708,0.3708899625028483,0.0641565111024936,1.0,0.6222526817290888,0.3572704820682084,0.2327729013662773,0.95002442016052,0.0427803253057993,0.5152961661220403,0.0277940410552971,0.0926230990065251,0.8545077582129996,0.0488807116161742,0.0509030304673861,0.2784303273854149,0.1266590416023575,0.0205191350558151,0.2040105854886677,0.488099104436838,0.0,CC1(C(O)CO)OC(c2ccc(Cl)cc2)OC2COC(c3ccc(Cl)cc3)OC21,2,2.205250226,CC1(C(O)CO)OC(c2ccc(Cl)cc2)OC2COC(c3ccc(Cl)cc3)OC21
9107,0.4413986261588554,0.7277594399110319,0.0067578534808685,0.3558150194480645,0.2406707098182033,0.0118621935246749,0.0092749238452297,0.0059087712177403,0.3463792544348395,0.3108983525956342,0.0205244918101572,1.0,0.4924846045054522,0.358720767399486,0.1426021339562097,0.957136887676716,0.0,0.5245059092575397,0.0061313553995079,0.0,0.8556410804987901,0.0,0.0055244671684059,,0.0145070877644708,0.0,0.0348050383719722,0.4880212234288584,0.0,C=C(C)C(C)=O,1,2.6696164330000003,C=C(C)C(C)=O
361,0.5737787734691391,0.711336844356101,0.0328510065519903,0.2834401669579598,0.5084243501357124,0.0487071835181099,0.0109075488376249,0.0625491979875902,0.3545228628139915,0.3472113225079292,0.0181052058123334,1.0,0.5752830191860313,0.3574631216110546,0.1707343836812444,0.9510662188793874,0.0121174181933772,0.3825352178641034,0.0298054991828451,0.1145268778211588,0.8537669538447787,0.0126890169052664,0.0384057469284246,0.1584962857785269,0.0132084190389447,0.0139625960406593,0.0347749223324453,0.4881904514549605,0.0959726592252134,OC(CNCCNCC(O)COc1ccccc1)COc1ccccc1,2,2.091466998,OC(CNCCNCC(O)COc1ccccc1)COc1ccccc1
9919,0.5746856776190545,0.7119741419544059,0.021104930818108,0.2781453000693798,0.3989983720091553,0.0243535917590549,0.0660244721184073,0.0234891315509798,0.3473364373352427,0.4546850840937391,0.0185727532186544,1.0,0.6590524354643752,0.3572469653770592,0.2135125650997941,0.950047613098422,0.0060386978745332,0.4318323107352408,0.0191483629963542,0.0280895348853616,0.8537258495262774,0.0063445084526332,0.0235157152521683,0.0992131395549492,0.017271424783737,0.0069812980203296,0.2040017828933142,0.4882159407288639,0.0757290908662279,N=C(O)OC(CCl)Cc1ccccc1,1,2.639535275,N=C(O)OC(CCl)Cc1ccccc1
5139,0.5740537060063302,0.7272414773086704,0.0240582751044161,0.3005985837111276,0.5044561984873664,0.0371303743192227,0.0089588276986433,0.0479011137506748,0.34911686932695,0.3315280428591383,0.1429506324291177,1.0,0.481717992435199,0.3591371984289565,0.1101643073811933,0.9592939951923606,0.0,0.5014427460617017,0.0218279125734092,0.085352973795941,0.8556515398176341,0.0,0.0244256900769744,0.0465658979710749,,0.0,0.0348080004023643,0.4880064209212241,0.0518544612877521,CCCCCCCC/C=C\CCCCCCCC(=O)N(CCO)CCO,3,1.492,CCCCCCCCC=CCCCCCCCC(=O)N(CCO)CCO
9396,0.5959606484039288,0.957268262040975,0.0201666699657554,0.2445850379706865,0.4736720431602378,0.0126340903972739,0.0660274190461073,0.0258118810843858,0.3531023512933019,0.3453777323348804,0.0676122194780557,1.0,0.6023498208513004,0.3572432298473665,0.1840982580751148,0.9499046364069318,0.0055595223406923,0.5020806711710307,0.0182970851816597,0.0219728006738215,0.7337526973427113,0.0169925217354017,0.0321856205721506,0.0853317193120305,0.0048356959214902,0.0106345587246763,0.2040017865232029,0.4883120680458213,0.1835282710339055,CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1,2,2.051664256,CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1
6395,0.5780111788480935,0.9351989770942104,0.0293750866010807,0.2651696294395704,0.352152085617034,0.0,0.0070209038068608,0.0116862166541979,0.3252470493026693,0.3796421895740523,0.048388711874624,1.0,0.5477684569836612,0.3608527154623848,0.1328319707913327,0.9678060316382404,0.0,0.5510290338870613,0.0266518201900109,0.0242314524902392,0.7249994761193009,0.0,0.0241876936584319,0.0105399478433887,,0.0,0.0178712564299909,0.5347513961677077,0.4138985637125414,CCC(C)(C)N/C(N)=N/C#N,1,2.711010996,CCC(C)(C)NC(N)=NC#N
9793,0.4398894049538873,0.9378573970834266,0.00365407074566,0.0107695239724086,0.3684224545603349,0.0111922302880862,0.1444337062933501,0.0188807106907614,0.3514591985666686,0.3275425475996356,0.0394734512273189,0.9283426272323004,0.6313963184618377,0.3625060705229038,0.1675229287491342,0.8203833137839788,0.0046338540476437,0.5269184581320856,0.0365402920206174,0.0814383113137271,0.8531339342900796,0.0,0.0323803803864176,,,0.0,0.1749967306011327,0.4882573452794002,0.0,CCCSP(=S)(OC)SCCC,0,4.1839581180000005,CCCSP(=S)(OC)SCCC
860,0.4422704057850737,0.7069572713987193,0.0104119242265286,0.2909591924584903,0.2666720494210046,0.0235816948864559,0.0660242958495052,0.0187196624934976,0.3473373943172366,0.3916348001090031,0.0103079165089854,1.0,0.6583267817980005,0.3635592400979223,0.1798384083770821,0.9801407588988024,0.0,0.4115220456355947,0.0094466694204486,0.0302896683678868,0.8565167183504429,0.0,0.0175504712700794,0.0105399478433887,,0.0,0.2040017801959591,0.4879544247572508,0.0,CC(=O)OCCCl,0,4.088316859,CC(=O)OCCCl
4524,0.4423092318023693,0.9365885927265394,0.0140659949721886,0.264507028541424,0.496869528018322,0.0353011962482369,0.0660275189902797,0.01843767344886,0.349112925462778,0.4383350404079568,0.0579548632381597,1.0,0.5458070515207567,0.3570366160307582,0.204930140521115,0.9489512155386782,0.0055595223406923,0.3957895816234085,0.0127619834413893,0.0219728006738215,0.8565621136012722,0.0228668157037336,0.0247487265915062,0.2082574433490829,0.030617834459402,0.012091962873991,0.2040017877135989,0.487937954201757,0.0,CCOC(=O)C(C)(CC)Oc1ccc(Cc2ccc(Cl)cc2)cc1,3,1.5859041980000002,CCOC(=O)C(C)(CC)Oc1ccc(Cc2ccc(Cl)cc2)cc1
8881,0.5747156431872595,0.7537273231390108,0.013111898493636,0.3266839517017594,0.3607578458841398,0.0126340903972739,0.0115608869781772,0.0102629168962169,0.3548302623535325,0.3763175528177448,9.134120781371808e-05,1.0,0.581879454895872,0.3566492724521116,0.2636505873482022,0.9472366331066612,0.0,0.5349132065761779,0.011896338068641,0.050673107861276,0.7153635865576512,0.023850946298045,0.0126568210651053,0.1071752348830899,0.0345428495674741,0.0099191705986397,0.0347353944597654,0.4883121744402696,0.1155859871610783,Oc1cccc2cccnc12,2,2.261482823,Oc1cccc2cccnc12
7862,0.5769663643740979,0.7406435241040514,0.0241849601140165,0.2961998354081117,0.4120251302861329,0.0244962839219488,0.066069076761866,0.0112589689847476,0.3253585318040914,0.442994799101518,9.134120781371808e-05,1.0,0.7327913619161618,0.3570134554401438,0.3601797860941344,0.9486932630187118,0.0059250464290919,0.5178610664962386,0.0219428530378405,0.0439456013476431,0.8556592478696382,0.0161929921688284,0.0287310538715325,0.1444859114803577,0.0562755487149115,0.0052359735152472,0.2040105745008532,0.487952904379095,0.0718248479578654,N#C/C(=C\c1ccc(Cl)cc1Cl)C(=O)O,0,3.685,N#CC(=Cc1ccc(Cl)cc1Cl)C(=O)O
13171,0.4413919635290313,0.5239535987660557,0.0067578534808685,0.3018242283833339,0.3490461679268912,0.0118621935246749,0.008761582196112,0.0064171610508044,0.3417746139588672,0.3385971269850301,0.0671547947604707,1.0,0.4381044047802315,0.3592430853718509,0.1178610781917557,0.9597373461293442,0.0,0.5395763378125575,0.0061313553995079,0.0,0.8546101345368503,0.0,0.0056707437827075,,,0.0,0.034804952924234,0.4880212538139201,0.0,CCCCCCC/C=C/C=O,3,1.489,CCCCCCCC=CC=O
3221,0.9965237371368564,0.9361525706352049,0.0238207407114155,0.275404375615391,0.4933810142717338,0.056940649247428,0.0109823035606649,0.03350745889119,0.3524256275319678,0.4652148342944319,0.009205005846731,1.0,0.7391971983301151,0.3572495257460825,0.2592768700463754,0.9501034112905794,0.0116527067245972,0.4030408223658639,0.0216123992026005,0.0271096853185327,0.996618115402846,0.0511720060777569,0.0507285267754247,0.1781429036572831,0.0596824975372054,0.0212463502905193,0.0608763444046038,0.4131882776234631,0.1754953561611217,OCCOc1nn(-c2cccc(C(F)(F)F)c2)c2ncccc12,2,2.509570777,OCCOc1nn(-c2cccc(C(F)(F)F)c2)c2ncccc12
1334,0.5743187991996501,0.7655645587520257,0.0244897959183673,0.2814968156167248,0.6129510659515892,0.0703170081706861,0.0119853967760983,0.0586910910500323,0.3524454776997687,0.4590157275488675,0.0558197813367473,1.0,0.5608026360520082,0.3569652378967846,0.2174187614813569,0.9485769220822744,0.0,0.3795728065273904,0.0222194285303783,0.1344653596855494,0.8547901765862591,0.095809230441387,0.0547392873695179,0.7280081771035579,0.3901566918916254,0.0407017706501176,0.0348126451013957,0.4881249550800834,0.0601473403985658,COc1ccc2cc1Oc1ccc(cc1)CC1c3c(cc4c(c3Oc3cc5c(cc3OC)CCN(C)C5C2)OCO4)CCN1C,2,2.238919551,COc1ccc2cc1Oc1ccc(cc1)CC1c3c(cc4c(c3Oc3cc5c(cc3OC)CCN(C)C5C2)OCO4)CCN1C
7271,0.5761248583753973,0.9374183147151268,0.0474554128149804,0.0312706683222694,0.3664112601450517,0.0467002825827683,0.1357455449501123,0.0413527792525609,0.3471579624906984,0.531030340504231,9.134120781371808e-05,0.7991953634704392,0.7511891591945695,0.3639923677906226,0.1449954444135778,0.8696093032394506,0.007764696462892,0.503467010853938,0.0465796232107899,0.0594635723931046,0.8541636072456114,0.0,0.0481125195635492,0.0105399478433887,,0.0,0.1650846255962404,0.4881064848890298,0.2824420926514427,CN(CCOP(=O)(O)O)C(=N)N,3,1.4196936619999998,CN(CCOP(=O)(O)O)C(=N)N
11658,0.4422698472108772,0.729854361589909,0.0104119242265286,0.3109219637215508,0.3856652126386926,0.0235816948864559,0.0109091114736796,0.0127756549743119,0.3491549367939817,0.4181107882235922,0.0292568759261472,1.0,0.5055086404785324,0.3572673869465687,0.1794735031880835,0.950118560497197,0.0,0.4145947778248618,0.0094466694204486,0.0,0.8565236744904688,0.0051802694592421,0.0124527659971654,0.0822734927151941,0.0145070877644708,0.0069812980203296,0.0348392756230081,0.4879543513872078,0.0,CCCCOC(=O)c1ccccc1,2,1.873130825,CCCCOC(=O)c1ccccc1
1421,0.4410178557322073,0.9378655561521878,0.0109622122369801,0.021241979229164,0.4545530720694606,0.0335766908642588,0.1429070841376302,0.0197440351815832,0.3515920640380901,0.4690601278788847,0.0277482026646801,0.8706398258816479,0.7743424694832581,0.357455004972344,0.25180904880406,0.8269887811658393,0.006668792743928,0.4502662988849989,0.034083439593398,0.0996075606535907,0.8541194203705156,0.0166750357136659,0.0510358427456189,0.0748534228538246,0.0479013483916122,0.0045344860777466,0.2040105901823936,0.4882696611768633,0.0,CCOP(=S)(OCC)Oc1cc(Cl)c(SC)cc1Cl,0,4.5513442180000006,CCOP(=S)(OCC)Oc1cc(Cl)c(SC)cc1Cl
4004,0.5961244933840291,0.765118948631681,0.0136067618123874,0.2880762981921574,0.4389656630500904,0.0118621935246749,0.010431110695293,0.0156275005642554,0.3490457946870701,0.3673127372896664,0.0496900265284907,1.0,0.5473738166544462,0.3577392969323154,0.1816502330116902,0.9526668386779216,0.0,0.47171014160335,0.0123453242578258,0.0529990867213691,0.8556441711987403,0.0476176106483401,0.0201654274023935,0.0902522185611613,0.1174785285572153,0.0175531341676225,0.0348050600747277,0.488021078316798,0.1586336563017851,CC(C)C(=O)c1c(C(C)C)nn2ccccc12,2,2.235209883,CC(C)C(=O)c1c(C(C)C)nn2ccccc12
6898,0.4432477070160392,0.7459190344224165,0.0288327164037292,0.3036448996442563,0.4530585191768305,0.0597974801701858,0.0109257857766373,0.0241601341576424,0.3472789735723123,0.5461342860479227,0.0482058353433089,1.0,0.5558615044861722,0.3572540187301633,0.1852637382203218,0.950012196148761,0.0120347736726733,0.4437544845358067,0.0261597313266643,0.0,0.8574979694199133,0.0094099417609976,0.0305850515920242,0.1156850140902511,0.0456588129002588,0.0060459814369954,0.0348830246564653,0.4878119004332485,0.0,CCCCCCOC(=O)Oc1ccccc1C(=O)O,2,1.887918467,CCCCCCOC(=O)Oc1ccccc1C(=O)O
12550,0.5828566198538259,0.7088786850719762,0.049474455155486,0.2832563477336138,0.3672698499987378,0.0617411749507936,0.0050583294442948,0.0350366663493722,0.3468281890653439,0.3916033612781311,0.0090982735100735,1.0,0.7175033863065343,0.3626706914826794,0.1973503849511866,0.9763099222488352,0.029272310360336,0.5594472810948568,0.0448878432499416,0.0,0.9953600953866708,0.0,0.0543447201973997,0.0258174941318504,,0.0,0.0350415406743246,0.4847038686553672,0.2071765379036034,O=[N+]([O-])OCC(CO)O[N+](=O)[O-],2,2.107076426,O=[N+]([O-])OCC(CO)O[N+](=O)[O-]
7817,0.4396158523381228,0.7250733417423428,0.016017735901344,0.2751210754852997,0.2941487800783422,0.0252681807945478,0.0088160021382631,0.0227276163347605,0.3416091308685211,0.317647374820282,0.0181052058123334,1.0,0.5267123638910837,0.3592194219043876,0.1428510199222161,0.9596338929350722,0.0121174181933772,0.6745749897685854,0.0145327849715342,0.0,0.7115048441361739,0.0,0.0113547741773705,0.0365114503477506,0.0145070877644708,0.0,0.0347451867753249,0.4882589992921684,0.0,C=CC(O)C(O)C=C,2,1.839,C=CC(O)C(O)C=C
8356,0.5765438970408614,0.7526253518447203,0.0417704230091648,0.3189666513535287,0.4742423873693907,0.035158504085343,0.0110363959882137,0.031700597994118,0.3524434793838628,0.4177362319728966,0.0095658209163945,1.0,0.6496128962652978,0.3571866563352549,0.1949804929573163,0.9496599837067338,0.0,0.3765713227621335,0.0378980262567123,0.0795379690333354,0.8539955440249976,0.0300070440601406,0.0439332163847692,0.1464529436568605,0.0983885863805949,0.0076760701868949,0.0347777079092743,0.4881685464128837,0.2238691430147125,COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC,2,2.137981946,COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
7336,0.4403888163220713,0.9378588328187922,0.00730814149132,0.015720737035734,0.3958565563068468,0.0223844605761725,0.1437070483057054,0.0238674902903831,0.3515794062163053,0.3749982391303001,0.0487043817330218,0.9063983200395284,0.6494652553544398,0.3622739507469117,0.16463798233145,0.8234937222773703,0.0056513233957859,0.5303400763176811,0.0398556060415581,0.0222451392629143,0.8535563518219773,0.0,0.0391672573357883,0.0093088174545188,,0.0,0.1749167058518555,0.4882730925060534,0.0,CCOP(=S)(OCC)SCSC(C)C,0,5.397011997000001,CCOP(=S)(OCC)SCSC(C)C
10241,0.996090353037508,0.7652302502283364,0.0292404837783804,0.2807306340500621,0.513046063950878,0.0806075961269416,0.0113293660517752,0.033188985782917,0.3488472658857545,0.541093707751946,0.0390127256387525,1.0,0.6733239161526171,0.3570389562253227,0.2170629106366465,0.9490115600524082,0.0242866058372936,0.4089269796426829,0.0265296959465526,0.0741850750241978,0.995623492588546,0.0242925142847023,0.0485629307450011,0.1432916025440206,0.2574075172471955,0.0099729615734309,0.0608525965883148,0.4132237867188857,0.0481842637040804,COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1OC(F)F,3,1.764360601,COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1OC(F)F
12414,0.5745822297788699,0.938082411636378,0.0067578534808685,0.2519045141967194,0.4304772658837588,0.0229536873580589,0.011099338286719,0.0374129752513401,0.3491701288027171,0.40821391589884,0.0270305891483745,1.0,0.5113109306599515,0.357152808726397,0.1772087595654183,0.9495824714206066,0.0,0.5265545500876148,0.0061313553995079,0.0561790697707233,0.855642041107103,0.0560247271568406,0.0135935334859705,0.1085430665435942,0.0072535438822354,0.0398229513821933,0.0348050538636754,0.4880211135721377,0.090196087033747,C[N+]12CCC(c3ccccc3)(CC1)C(=O)C2,2,2.16627253,C[N+]12CCC(c3ccccc3)(CC1)C(=O)C2
7602,0.5741381219843749,0.9391393160925772,0.0153486806943922,0.2425976653629707,0.4909536236506374,0.0353011962482369,0.01145042137353,0.0440676019732317,0.3491412989553127,0.3917474653461072,0.0639017415151012,1.0,0.5553176505788997,0.3568878161141526,0.196610745223412,0.9482485761052636,0.0,0.3794214248717495,0.0139257556437563,0.1025491376078784,0.8556824077762305,0.1011224567298298,0.0265694881687249,0.2595173812370613,0.1700616527906663,0.0459837012538784,0.0348098064603473,0.4880023639763658,0.0616719399434817,COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314,1,2.90217701,COc1ccc2c3c1OC1C(=O)CCC4C(C2)N(C)CCC314
3708,0.574228663635157,0.7033542773827762,0.0012826857222035,0.3101812000404872,0.2666720494210046,0.0,0.0059149069903371,0.0258805895575799,0.3524214474120872,0.1917648645145679,0.0292568759261472,1.0,0.4250085579077355,0.3618992040250207,0.0732748901427963,0.9728417660872334,0.0,0.5306660925674066,0.001163772202367,0.0,0.7117716846156021,0.0,0.0065477513299088,,,0.0,0.0175200277321427,0.5355401202746694,0.1760703722310655,CCCCN(C)C,1,2.730992622,CCCCN(C)C
9910,0.574221414146485,0.9379617975132802,0.0233892198974643,0.2555727900913173,0.5091123716985516,0.0471633897729119,0.0079411227797066,0.0740744238134615,0.3489077196472249,0.4456948362847747,0.0939010434809805,1.0,0.5672182344923201,0.3601781483683493,0.1521223978815056,0.9641849282873036,0.0053748415262029,0.4147214754553379,0.0212208832456313,0.1134425086813027,0.8568830581545497,0.0875630909429465,0.0401708169385016,0.1629806146804167,0.0338713682756883,0.0765390134087538,0.0348579357263174,0.4878636580833142,0.1108322483211673,O=C1OC(CN2CCCCC2)CC12CC(CN1CCCCC1)OC2=O,2,2.067515963,O=C1OC(CN2CCCCC2)CC12CC(CN1CCCCC1)OC2=O
6242,0.4414258188912054,0.7100038601972353,0.0104119242265286,0.2787323759400328,0.393857074311299,0.0235816948864559,0.0095554009895684,0.0197747573321566,0.3417671433802018,0.3588015415749897,0.0591645062370716,1.0,0.4653488765389402,0.3585159091894314,0.1188102230335739,0.9562552462200604,0.0,0.5019424074096435,0.0094466694204486,0.0289035036829259,0.854633735585051,0.0,0.0121821516644713,0.0621211573391184,0.0036267719411177,0.0,0.0348070791193095,0.4880091398792623,0.0,CC(C)=CCCC(C)CCOCC=O,3,1.422274591,CC(C)=CCCC(C)CCOCC=O
4923,0.5741065266223557,0.7346616302756512,0.0201112452740553,0.2670817306236354,0.5193464344364893,0.0353011962482369,0.0107174727714839,0.0433641917410879,0.3491382869105401,0.464008938733335,0.1135004268357783,1.0,0.5362216883074716,0.3574387990656585,0.151039094958096,0.9509908765674172,0.0,0.3799791910078057,0.018246798728471,0.0778514016840998,0.8565720229070046,0.0291804224404794,0.0335354926101516,0.231771844184178,0.0468732629249813,0.0382335169981596,0.0348414809589153,0.4879390179783271,0.0982953493053762,CCCCCOc1cccc(NC(=O)OC2CCCC[C@H]2N2CCCC2)c1,2,2.560643588,CCCCCOc1cccc(NC(=O)OC2CCCCC2N2CCCC2)c1
12795,0.574274574724088,0.7361671365834077,0.002565371444407,0.2788337963490673,0.4766272594553264,0.0,0.0110558508905834,0.0314798062343212,0.3548429166013452,0.3068726076904551,0.0376129175121765,1.0,0.4709416768125661,0.357273072458748,0.1790519088816571,0.9501836759289796,0.0,0.4784035620311182,0.0023275444047341,0.0799442388274233,0.7130856278061344,0.0230804575396381,0.0145917431144779,0.1971260012413792,0.016606469981961,0.0280121872908369,0.0175198042802976,0.5355253358475042,0.1307916520862534,CN1CCC(N(Cc2ccccc2)c2ccccc2)CC1,1,2.78504341,CN1CCC(N(Cc2ccccc2)c2ccccc2)CC1
2047,0.5742289163959804,0.7555410411905847,0.0209861636216077,0.2743157706749023,0.5498993309805523,0.0362157852837298,0.0112708803048588,0.0554626044522376,0.3417693601753678,0.3571874017684185,0.0564706720529779,1.0,0.5362236549402181,0.3572069946344923,0.1826737511635124,0.9498623242882236,0.0060587090966886,0.3835356072792388,0.0190406063109498,0.1096917226253821,0.855666832372264,0.0432287173116212,0.0333993409523232,0.3339646035417052,0.0631440833157826,0.0323505142534753,0.0348086472155434,0.48800487699728,0.0868840477058955,C=CCN1C(=O)CCc2c(OCC(O)CN3CCC(Cc4ccccc4)CC3)cccc21,2,2.638069736,C=CCN1C(=O)CCc2c(OCC(O)CN3CCC(Cc4ccccc4)CC3)cccc21
7260,0.5740443997805038,0.7409608030170006,0.0049367564678635,0.307167781737039,0.4768014511040415,0.011719501361781,0.0117883505645888,0.0249266116892586,0.3527082388050196,0.3406128622918651,0.0389142321660431,1.0,0.4911990042104545,0.3566248198271594,0.1853956798519361,0.946992994135793,0.0,0.3797083478606844,0.0044790862233077,0.0529704682847307,0.8536011038015593,0.0222733964948232,0.0138700334988771,0.230730432541126,0.0426752498792811,0.0294244363643801,0.0347526476060899,0.4882402768971968,0.0653533461062295,CCOc1ccc(-c2ccccc2)cc1CN1CCCC1,0,3.972201295,CCOc1ccc(-c2ccccc2)cc1CN1CCCC1
9857,0.5776009261669637,0.7202848286861451,0.0340268017973435,0.2981346348304089,0.5054827543972045,0.011719501361781,0.0660274886503625,0.0217932597435593,0.3544954889082014,0.3871570412290028,0.0193148488112453,1.0,0.6488891991773893,0.3572502170541287,0.2392417541443857,0.95006549584829,0.0,0.3890480780125682,0.0308722903683482,0.0506045201291112,0.8536006599164303,0.0332917897749301,0.0457200298792103,0.1921463237471968,0.0466565009875645,0.0154607400444134,0.2040017881228768,0.4882400629019899,0.2489853906466034,Nc1nc(COc2ccc(Cl)cc2)nc(NCCc2ccccc2)n1,2,1.949181349,Nc1nc(COc2ccc(Cl)cc2)nc(NCCc2ccccc2)n1
1590,0.9965231592632836,0.9361524147486322,0.0113541439854312,0.2271142507838025,0.4386921848738424,0.032587057488373,0.2092179279147291,0.0101390340728975,0.3529959437989751,0.5012376884530898,0.009205005846731,1.0,0.8725377813180039,0.3573572580400361,0.4866029821590776,0.9497466799042684,0.0119117249191058,0.574988067467249,0.0103015391246565,0.0,0.9966166391620528,0.0534290731485759,0.0539079585017937,,0.1578272880352551,0.012526341759891,0.5909052797310562,0.4131886293003792,0.1507269510614239,FC(F)(F)c1nc2c(Cl)c(Br)c(Br)c(Cl)c2[nH]1,0,5.079958335,FC(F)(F)c1nc2c(Cl)c(Br)c(Br)c(Cl)c2[nH]1
5589,0.5788509710199305,0.94142757323487,0.1273184346483501,0.0320192726506628,0.6719688905204636,0.1147173788776183,0.1359587298440303,0.1303430414881694,0.3449566427629502,0.4610739154690385,0.0145387629168595,1.0,0.7151287964141516,0.356842602006885,0.230458803314784,0.8461013239668987,0.0298045866342459,0.5103351147331039,0.1215351735780606,0.2140506114186351,0.8553560796136257,0.0594150811985031,0.1550246571907581,0.0,0.1972724565194569,0.0293014642453304,0.1745611153767569,0.4878236837962075,0.2472750005068485,O=S(=O)(O)c1cc(Nc2nc(Nc3ccccc3)nc(N(CCO)CCO)n2)ccc1C=Cc1ccc(Nc2nc(Nc3ccccc3)nc(N(CCO)CCO)n2)cc1S(=O)(=O)O,3,1.962325908,O=S(=O)(O)c1cc(Nc2nc(Nc3ccccc3)nc(N(CCO)CCO)n2)ccc1C=Cc1ccc(Nc2nc(Nc3ccccc3)nc(N(CCO)CCO)n2)cc1S(=O)(=O)O
5795,0.996523429791058,0.93615176411526,0.0275381539618757,0.2754055052472494,0.4738807680382831,0.0697174318075958,0.0111652120788175,0.0164210811358595,0.3472801370662559,0.4650459531953473,0.009205005846731,1.0,0.7234027488691979,0.3572141642860011,0.2714723134708588,0.9499047054652726,0.0175777531536891,0.5873709768092642,0.0249851834557568,0.024880933399369,0.9966177095750236,0.0225081183303657,0.0409873486660236,0.1829417591746988,0.0759076061529797,0.0112819549522427,0.0608763380539067,0.4131883109756632,0.0616958754114268,O=C(O)c1cc(O)ccc1Nc1cccc(C(F)(F)F)c1,2,2.473095564,O=C(O)c1cc(O)ccc1Nc1cccc(C(F)(F)F)c1
7138,0.5755155004339991,0.935204157765438,0.0133098438211365,0.2654004079300932,0.4573270700592428,0.011719501361781,0.0660857134150864,0.0248557273196547,0.3525796310543216,0.3477041616697798,0.047921164468303,1.0,0.6360059760230621,0.3572414833126177,0.2073550882416663,0.949761689608832,0.0,0.5071756794939657,0.0120759325443149,0.0289035036829259,0.853360102307128,0.0414036952884617,0.0316479265614091,0.1278559457190527,0.0654095241471157,0.0274104189670004,0.2040106052916684,0.48824027914064,0.1324958331556092,CCOC(C1=NCC(C)(C)N1)c1ccc(Cl)c(Cl)c1,1,3.437486794,CCOC(C1=NCC(C)(C)N1)c1ccc(Cl)c(Cl)c1
11089,0.9960890738106276,0.7265029731343465,0.0104119242265286,0.2972605562844386,0.2934762985034055,0.0453063998787046,0.003951551858119,0.0192710409438941,0.3490471277750185,0.5212553687669086,0.0197892180353209,1.0,0.7179401516282651,0.3637313359635028,0.1750572891272551,0.9812617422283296,0.0123028503115129,0.4158384173602778,0.0094466694204486,0.0,0.9956187333692236,0.0,0.023157712917797,0.0105399478433887,0.0145070877644708,0.0,0.0608525181649944,0.4132241813922668,0.0,CCOC(=O)C(F)F,2,1.654232195,CCOC(=O)C(F)F
7936,0.5736082774732274,0.7399760270565866,0.0299412102377323,0.2919962873171775,0.4430592440732291,0.0480779788084048,0.0660691129610898,0.0300168532537455,0.3472302765243473,0.4236463850286044,0.0192231771562905,1.0,0.7360159805745647,0.3574575640005314,0.2586361328622138,0.9507420141111168,0.0177854720860239,0.3934014429330246,0.0271654603904383,0.0219728006738215,0.8558568878415189,0.0161929921688284,0.0419647595464064,0.1042029357271215,0.0601980321964131,0.0052359735152472,0.204010577072139,0.4879094451367409,0.0680843840274478,CC(NC(=O)COc1ccc(Cl)cc1Cl)C(=O)O,2,2.562,CC(NC(=O)COc1ccc(Cl)cc1Cl)C(=O)O
2736,0.5736019379496036,0.7137902075495282,0.0127714325303351,0.3556601906658369,0.4021477167460177,0.0126340903972739,0.010905294671242,0.0052246875684245,0.3548194185772816,0.3423054398795103,9.134120781371808e-05,1.0,0.5459159918049229,0.357418471293536,0.2353177474402729,0.9509351037656508,0.0,0.600564139400954,0.0115874355704818,0.0497618667987381,0.7121840369373614,0.0188507852378826,0.0126785349561406,0.1312883519701679,0.0140064392381388,0.0130272794573251,0.0347354001012861,0.4883121560989706,0.0918328005707398,Oc1ccc(Nc2ccccc2)cc1,2,1.7491880080000002,Oc1ccc(Nc2ccccc2)cc1
957,0.346345136396202,0.7600133501144881,0.0,0.2816485031901699,0.3356353979242673,0.0,0.0664316994160845,6.257541731269304e-05,0.3523507494960028,0.3722801952115157,9.134120781371808e-05,1.0,0.3783626748292641,0.3589033076797753,0.6217606556075876,0.9569012226078328,0.0,0.6728470885264375,0.0,0.0,0.6056627742598593,0.0,0.0337473796817894,,0.0575264994862477,0.0,0.2040487870592001,0.7880911110111932,0.0,ClC(Cl)=C(Cl)C(Cl)=C(Cl)Cl,1,3.462001794,ClC(Cl)=C(Cl)C(Cl)=C(Cl)Cl
7805,0.5884613173292526,0.758187834820598,0.0426374235436172,0.3194540647092642,0.4727930092936812,0.0371303743192227,0.0102975417870869,0.0327169847506682,0.3491290269166577,0.3851124414580171,0.0200569444038362,1.0,0.6698543666045903,0.3578473898203066,0.2335101652058551,0.953144015491204,0.0058633814946676,0.5375491780755415,0.0386846500601641,0.1543453024439212,0.8556479229301861,0.021855305172908,0.044181115862023,0.1456342684208396,0.0747867444054682,0.0089200880060739,0.0348080029445633,0.4880063515664836,0.238643105798583,Cc1ncc(CO)c(/C=N/NC(=O)c2ccncc2)c1O,2,1.758,Cc1ncc(CO)c(C=NNC(=O)c2ccncc2)c1O
3981,0.9958094874725216,0.7519108020436097,0.0140857895049387,0.2796481925456318,0.569985392432686,0.0335868985169236,0.0117405941936715,0.0556365239841074,0.349104681620995,0.3601542657934585,0.0482058353433089,1.0,0.5661131423436407,0.3569706773640378,0.1946445531670859,0.9486937264666774,0.0,0.5396268601716556,0.0127799428889567,0.1652972126233644,0.995348033517612,0.0496648903428382,0.0391061913418604,0.3844729123967315,0.084475841099939,0.0282107029758301,0.0608378334737723,0.4132078749576596,0.1123874189961338,Cc1cccc(C)c1NC(=O)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,2,2.186484864,Cc1cccc(C)c1NC(=O)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
6034,0.577164516838881,0.5110963913706209,0.0235990419446148,0.342332052904108,0.2654883583347613,0.0,0.0040081204981682,0.0132945681030514,0.3250790912604955,0.3256062745103011,9.134120781371808e-05,1.0,0.6057949871804893,0.3631627899487201,0.2134730434955156,0.9807942929830148,0.0,0.5069091616126143,0.0214112533898457,0.0,0.7232457902664461,0.0,0.0177031369988587,,,0.0,0.0177955332783656,0.5348319088850052,0.47604097406827,N#CCNCC#N,2,2.126945001,N#CCNCC#N
425,0.4423594494191523,0.9356398170236008,0.0213741364635087,0.0270386618813016,0.4186559061590139,0.0564329125193677,0.6409655469266693,0.0432374906836975,0.3470361678471551,0.5145893219667088,0.0287009842360602,1.0,0.5937229479231567,0.3588628813661679,0.1590935347602541,0.4909026272265758,0.00873915549145,0.4141260525532166,0.0193926114832707,0.1441333408452945,0.8565780469611548,0.0,0.0384162400509957,0.0230484430189493,0.0145070877644708,0.0,0.1399243102006671,0.4879222531816161,0.0,C=C(C)C(=O)OCCC[Si](OC)(OC)OC,3,1.395022486,C=C(C)C(=O)OCCC[Si](OC)(OC)OC
11244,0.99652444486642,0.9361546831850664,0.0415566420554642,0.275391457394103,0.5422517857923281,0.1036507423474871,0.0660275453151336,0.0299572461860336,0.3471700882087381,0.4759175222432291,0.0386450887513343,1.0,0.7655020351359427,0.3572275483471394,0.2688579278203581,0.9498541884871078,0.0456157357726151,0.4129824298663632,0.0377040642229844,0.0530777646239325,0.9966700735584484,0.0243388604494718,0.0724036454121774,0.211862769117252,0.1363122519176024,0.0104719470304945,0.2040017912095441,0.4131877936280446,0.0408842977336714,CCOC(=O)C(C)OC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-],2,2.224940767,CCOC(=O)C(C)OC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
4734,0.5959745505694796,0.7570387876525118,0.0487776876026841,0.2966976272633863,0.5504868274655283,0.0355865805740247,0.0660682546577197,0.0585949196364537,0.3488479230226886,0.4205933318427883,0.0097486974477096,1.0,0.7155247438322605,0.3570100034558868,0.2553836079786553,0.9487287704371432,0.0117267629893352,0.4994469775255346,0.0442556706955693,0.1323140042083334,0.856005863868815,0.052377926214711,0.0695937829736593,0.2801077076483741,0.1794423412731031,0.0195903090921799,0.2040105877585862,0.4879708765928333,0.2368782641457153,CN(C)C(=O)c1nc(CNC(=O)CN)n(-c2ccc(Cl)cc2C(=O)c2ccccc2Cl)n1,2,2.844491795,CN(C)C(=O)c1nc(CNC(=O)CN)n(-c2ccc(Cl)cc2C(=O)c2ccccc2Cl)n1
8759,0.5732478049024523,0.7457367861614174,0.0207129990696569,0.3352623938378716,0.4544672556989703,0.0235816948864559,0.0113200086256205,0.0127756549743119,0.3491624940123136,0.4242665047156587,9.134120781371808e-05,1.0,0.5543853131158842,0.3570792301225902,0.2317462812174635,0.949227494866589,0.0059250464290919,0.4193904289190929,0.0187927659345198,0.024880933399369,0.8565247799954284,0.017900188080396,0.0184121463097936,0.1614904760304927,0.0318070413705537,0.0130272794573251,0.0348393111343942,0.4879541857214481,0.0581715797763712,Nc1ccccc1C(=O)OCC=Cc1ccccc1,3,1.528575641,Nc1ccccc1C(=O)OCC=Cc1ccccc1
11284,0.582091289139816,0.9362190198008964,0.0512361685702408,0.2649926480895329,0.4737620473515394,0.0365423811732632,0.0115471921163914,0.0149932798806719,0.3468509313177103,0.5025124057768928,0.0591645062370716,1.0,0.6952559932403728,0.3567136671631187,0.2064596892610523,0.9475467868555926,0.0369709174114545,0.5247088516373335,0.0464862340834395,0.0236892679203112,0.9955142925295636,0.0137795712090154,0.0541925160247765,,0.1323839235092896,0.0034008645583099,0.0349966345465651,0.4852275402287722,0.1802677122461365,Cc1c([N+](=O)[O-])c(C)c([N+](=O)[O-])c(C(C)(C)C)c1[N+](=O)[O-],3,1.4731466999999998,Cc1c([N+](=O)[O-])c(C)c([N+](=O)[O-])c(C(C)(C)C)c1[N+](=O)[O-]
6705,0.0961604272432481,0.4710115853319995,0.0,0.0879186887469946,0.0971598494714073,0.0,0.286948048550113,0.0151821589285081,0.3489240652223701,,0.0172735388325734,1.0,0.4771253656527126,0.3674264313685101,0.1376740658429681,0.7511463617067763,0.0,,0.0,0.0,0.1464820299025274,0.0,0.0056720878054444,,,0.0,0.5826821948080849,0.8020588250899858,0.0,C[Se]C,2,1.715326717,C[Se]C
6248,0.581575157774908,0.7458793594612808,0.0250875908074189,0.2980374384507839,0.3574748821040365,0.0248148841216949,0.066027175192972,0.0102015890562109,0.3473414481957793,0.4678974636602869,9.134120781371808e-05,1.0,0.7881643959197246,0.3574334680328658,0.313644918908908,0.9508090422107516,0.0105936902295081,0.5258674914562977,0.0227618038469136,0.075050565297754,0.9952008176197432,0.0154168328399009,0.0296661441749273,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.2040017828143259,0.4852874757054897,0.1141622607017203,O=[N+]([O-])c1ccc(Cl)cc1O,2,2.218247831,O=[N+]([O-])c1ccc(Cl)cc1O
7710,0.5761982890805715,0.7582912911713617,0.0176963122785486,0.2910939944665286,0.4301028476445677,0.0118621935246749,0.0660855569159568,0.0236277213843735,0.3491329476431636,0.3911409119049446,0.0097486974477096,1.0,0.752532782668046,0.3572434505124568,0.3171316477843305,0.9497982657262166,0.0,0.5198909488129151,0.0160557461252491,0.0778514016840998,0.8556518792656146,0.0529553742811383,0.0388041992905397,0.1275098454683598,0.0847804887339965,0.0212668837131165,0.2040106031064569,0.4880207273593703,0.2486652840255292,O=C1CN2Cc3c(ccc(Cl)c3Cl)NC2=N1,2,2.232304753,O=C1CN2Cc3c(ccc(Cl)c3Cl)NC2=N1
12516,0.3464827655696989,0.96795749497159,0.0,0.2259810864681661,0.4536738992316197,0.0,0.0664684391303993,0.0186780768183531,0.3538228383835575,0.3701366461028125,0.0462133096922932,1.0,0.6057949871804894,0.3588747916715777,0.4204483821467312,0.9572479940144828,0.0182785161135555,0.6639928500449288,0.0,0.0,0.6058752768822889,0.2195824161499213,0.0466226414793909,0.0466574788514509,0.0479013483916122,0.1809614242919185,0.2040656148343404,0.7881915850947774,0.0,ClC1=C(Cl)C2(Cl)C3CC(Cl)(Cl)CC3C1(Cl)C2(Cl)Cl,2,2.913582873,ClC1=C(Cl)C2(Cl)C3CC(Cl)(Cl)CC3C1(Cl)C2(Cl)Cl
9859,0.5736750243039082,0.7564919343790772,0.0426453413567172,0.3259563315837734,0.4543381475241628,0.0590255832975868,0.0109333775136255,0.0319058021850849,0.3472319796530445,0.4995645634286938,0.0103079165089854,1.0,0.6675719325012255,0.3572276466910867,0.2106503762924907,0.9499409077665802,0.0176518094184272,0.3765609016643652,0.038691833839191,0.0,0.8567804620923611,0.011912857576339,0.0424001602578178,0.0980213909509616,0.0955372345353763,0.0052359735152472,0.0348547173467132,0.4878946029980756,0.1229752156765168,CCOC(=O)C(=O)Nc1cccc(OC)c1C(N)=O,3,1.550233246,CCOC(=O)C(=O)Nc1cccc(OC)c1C(N)=O
10580,0.5769762352874783,0.7051378965086618,0.0107009244046794,0.3086796619533978,0.382142839858776,0.0,0.0060947429627574,0.0248638098914518,0.3252513722207372,0.2991020551486943,0.0678968903530615,1.0,0.4605344185908996,0.36187694410577,0.1083631920900751,0.9727796155515546,0.0,0.5010588884688181,0.0097088773549325,0.0567212543406513,0.7230283056586363,0.0,0.0129299429981428,,,0.0,0.0177828811779443,0.534875691493297,0.1872170522405563,CCCCN(CCC#N)CCCC,2,1.819,CCCCN(CCC#N)CCCC
8629,0.4422707342182164,0.7141195781566931,0.0104119242265286,0.2789737756917363,0.4489901788968877,0.0235816948864559,0.0102034268196611,0.0127756549743119,0.3490869820771698,0.4133195828527219,0.0890721365479959,1.0,0.4487490541681544,0.3579568356417473,0.1221024020370907,0.9534849595050802,0.0,0.4136180500027011,0.0094466694204486,0.0265811120099755,0.8565202402409395,0.0,0.0121390264481821,0.1235315376770102,0.0174582062349805,0.0,0.0348393047594694,0.487954265784144,0.0,CCOC(=O)C=C(C)C=CCC(C)CCCC(C)C,3,1.4255315469999998,CCOC(=O)C=C(C)C=CCC(C)CCCC(C)C
7649,0.574434303475641,0.7526100902624375,0.0283259763653278,0.3071677817370393,0.5370849134177147,0.0588828911346929,0.0111989478505418,0.0947388093122448,0.3488883845012684,0.4195680874708489,0.0190403006249754,1.0,0.5987243094379544,0.3570496736020793,0.1730109499973328,0.9489947842845116,0.0,0.3766019529721139,0.0256999694689391,0.1983714287417138,0.8559222642332797,0.0357302704375593,0.0527202664528287,0.1939835267564833,0.0552695449230425,0.0275845555997799,0.0348265878962248,0.4879708766407574,0.1376989717337667,COc1cc(/C=C/C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(OC)c1OC,2,2.503391425,COc1cc(C=CC(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(OC)c1OC
9008,0.5749614295995988,0.739506739492591,0.011651061976682,0.3383792403440505,0.339804892017283,0.0118621935246749,0.0109592024480861,0.0062086952830543,0.3413744838954208,0.3661203402146922,0.0103079165089854,1.0,0.5922119302685604,0.3572043257893156,0.2457114126704734,0.9498871831359932,0.0,0.5625993645989522,0.0105709308381674,0.0,0.8556950930462158,0.0125062767852494,0.0121931947339996,0.0656496956522161,0.0145070877644708,0.0060459814369954,0.0348054442425062,0.4880190394899392,0.1221619718420665,Cc1ccccc1N=C=O,2,1.920221188,Cc1ccccc1N=C=O
10497,0.4422699594077799,0.7109965157044028,0.0104119242265286,0.343222252042378,0.3981419379414462,0.0235816948864559,0.0111635267247041,0.0127756549743119,0.3417753277257441,0.4141139554497083,9.134120781371808e-05,1.0,0.512167990599307,0.3570778113351262,0.2191811315916402,0.9492159063254852,0.0,0.4186369217708723,0.0094466694204486,0.0265811120099755,0.8565200361322092,0.0063445084526332,0.0123233789665576,0.0911322042974847,0.0048356959214902,0.0069812980203296,0.0348392802365083,0.4879543389473164,0.0,C=CCOC(=O)/C=C/c1ccccc1,2,2.093,C=CCOC(=O)C=Cc1ccccc1
7838,0.4415958227892087,0.7073413980791781,0.0135157069617371,0.2969447557414809,0.3131462271604935,0.0237243870493498,0.0660649069963659,0.0106615570069781,0.3468285359298805,0.3421846152015214,0.0285147803335563,1.0,0.7140012011608955,0.3616372853846428,0.2590465645421595,0.9711224998170006,0.0104071145654529,0.5479481908071326,0.0122627107990158,0.0561790697707233,0.8558093898651048,0.0,0.0224277441263989,0.042623743686067,0.0036267719411177,0.0,0.2040105701769167,0.4879715165520015,0.0,O=C(Cl)CCCC(=O)Cl,1,2.827,O=C(Cl)CCCC(=O)Cl
9048,0.4422696621034494,0.7094642546239187,0.0104119242265286,0.2815526187481085,0.3004116429590775,0.0235816948864559,0.0065635674049514,0.0122672651412479,0.3491413207772969,0.3918215848956777,0.0477382879369879,1.0,0.5267123638910837,0.3613728879699056,0.1428510199222161,0.9701500075655396,0.0,0.412098571577699,0.0094466694204486,0.0280895348853616,0.856546141295956,0.0146520146520146,0.0123572223942059,0.0511884289605477,0.0072535438822354,0.0143049456707405,0.0348392617684497,0.4879544383808283,0.0,CCC1CCC(=O)O1,3,1.182391824,CCC1CCC(=O)O1
4598,0.4422930685673651,0.7078513701699358,0.0140659949721886,0.3119080774965946,0.3495909769276073,0.0353011962482369,0.0082359745172713,0.0261332512556642,0.3417159503873392,0.4121871252943086,0.0197823962175663,1.0,0.5305693726656868,0.3596653647368127,0.1372206048099055,0.9617405022067024,0.0,0.4141456175002387,0.0127619834413893,0.112477654261189,0.8565341115942732,0.0,0.0186355876553583,0.0238880993846071,,0.0,0.0348412479026062,0.4879396282469243,0.0,C=CC(=O)OCCCOCC,2,2.285384391,C=CC(=O)OCCCOCC
12637,0.6057674597564369,0.7311822560210377,0.0110691027138304,0.3422136714355682,0.4367830045388777,0.0,0.0116810308902457,0.0193747825076058,0.3530544720082563,0.3268699177329743,9.134120781371808e-05,1.0,0.527761742575071,0.3566944172457558,0.2133218968271291,0.9473593764965512,0.0,0.518297457918472,0.010042923079686,0.0616637058756298,0.7428553934476129,0.0145902112202397,0.0198046646989581,0.1511418179779746,0.0190096627068851,0.0130272794573251,0.0193487177784868,0.5239096102441937,0.219285905041333,CN(C)N=Nc1ccc(-c2ccccc2)cc1,1,2.812422079,CN(C)N=Nc1ccc(-c2ccccc2)cc1
5478,0.4395941183655614,0.753742398762687,0.016017735901344,0.2997512746357247,0.564046178941017,0.0252681807945478,0.0119106196422801,0.0103867997195363,0.3524254231372971,0.3447718118443291,0.2020237974583756,1.0,0.4284190386155062,0.3566914002965012,0.1373964545626229,0.9472893979839816,0.0,0.5910803851745956,0.0145327849715342,0.0280895348853616,0.7124211343415202,0.0333500714273318,0.0119139171038597,0.3929044500590046,0.1402143802641753,0.0090689721554932,0.0347447479164885,0.4882607461041885,0.0,CCCCCCCCCc1cc(C)cc(Cc2cc(C)cc(CCCCCCCCC)c2O)c1O,3,1.681900256,CCCCCCCCCc1cc(C)cc(Cc2cc(C)cc(CCCCCCCCC)c2O)c1O
6632,0.996179248240458,0.7623641225888882,0.0247748371899681,0.2954864627049226,0.5123067278949577,0.0796077550983911,0.0660678869357608,0.0360248704140866,0.3490676011878915,0.5425315247586057,0.0200637662215908,1.0,0.8259947255698606,0.3571381288558179,0.2691132436233236,0.9493753612268526,0.030655908286665,0.395451422004847,0.0224780445753488,0.0551706017672559,0.995713916453646,0.0514535731524524,0.0683592056796563,0.1284420439025798,0.1593287445297966,0.0210879451516127,0.2040105840158653,0.4131664942947242,0.100258609506812,CCOC(=O)COc1cc(-c2nn(C)c(OC(F)F)c2Cl)c(F)cc1Cl,3,1.741076977,CCOC(=O)COc1cc(-c2nn(C)c(OC(F)F)c2Cl)c(F)cc1Cl
5908,0.4394237405959726,0.7339989583111038,0.008008867950672,0.2590902615026737,0.3574748821040364,0.0126340903972739,0.0082179865722232,0.0113950958760366,0.3528889402478953,0.2549607234990341,0.0681714385393314,1.0,0.4264165177321695,0.3599015023301936,0.1010859028750363,0.9629979584967966,0.0,0.6821842280464697,0.0072663924857671,0.0,0.711302715641005,0.0154168328399009,0.0058443539862413,0.0881771096099518,0.0456588129002588,0.0148095695149779,0.034735335154953,0.4883122727210902,0.0,CC1CCC(C(C)C)C(O)C1,2,1.675358893,CC1CCC(C(C)C)C(O)C1
7653,0.9958335383304304,0.9400644699433012,0.0171697777073972,0.0317066828593821,0.380339447460988,0.042880263987869,0.1359086880391655,0.0143874741105535,0.3467922798859157,0.4465742823583187,0.0671547947604707,1.0,0.6360266638204621,0.3611752761082382,0.1326358375003306,0.8463629211082765,0.0100431069485116,0.5676509850250233,0.0185880282322515,0.0,0.99631921922804,0.0,0.0301781463325753,,,0.0,0.1745505517796322,0.412890594349845,0.0,CCCCCCCCS(=O)(=O)OF,1,3.139400633,CCCCCCCCS(=O)(=O)OF
1727,0.4427751978141103,0.9596591577486052,0.0215245749124091,0.0300577733116256,0.3184677678698894,0.0334606129678493,0.1359828867603877,0.0315354682191317,0.3457026488845986,0.3706839097473655,0.0275291355380874,1.0,0.6096602563970636,0.3612955572696086,0.131426001307738,0.8447752479850382,0.0144761418347409,0.511077425136639,0.0225391066970779,0.0273674705566632,0.8550180204851039,0.0,0.0235327636618627,,,0.0,0.1745503836312249,0.4879755289234712,0.0,CC(C)(CO)S(C)(=O)=O,3,1.182414025,CC(C)(CO)S(C)(=O)=O
5027,0.5884527041467649,0.9410173284296702,0.0527049229002949,0.0322104108151882,0.5197823874085511,0.0684489860908851,0.135916720836724,0.0359907534918783,0.3455185975463414,0.4566512915764313,0.0175316273635084,1.0,0.701317118445767,0.3567388371989491,0.2781637625130913,0.846192722848864,0.032099488625696,0.5408640293765015,0.0508288285052351,0.024338748829441,0.8559594755260304,0.0373615638374784,0.0550352420469493,0.2459146800593701,0.1622062136305423,0.0152089350886782,0.17455169608058,0.487845695410569,0.0956652955694289,Cc1ccc(N/N=C2\C(=O)C(C(=O)O)=Cc3ccccc32)c(S(=O)(=O)O)c1,2,1.888050254,Cc1ccc(NN=C2C(=O)C(C(=O)O)=Cc3ccccc32)c(S(=O)(=O)O)c1
7733,0.4422718960603875,0.7070126119884553,0.0227755893822126,0.2806241722906843,0.4662478183911775,0.0371303743192227,0.0074306933109042,0.0225914894434716,0.3473129584093657,0.393364702080124,0.1614320444399585,1.0,0.4549299252087643,0.3608904777805737,0.1050752565993125,0.9678358768066724,0.0059250464290919,0.580311908153485,0.0206641403710421,0.0280895348853616,0.8556543391435776,0.0,0.0170782321981549,0.0777558320654363,0.0013188261604064,0.0,0.0348401486344957,0.4879408407196905,0.0,CCCCCCC(O)CCCCCCCCCCC(=O)O,2,2.661578607,CCCCCCC(O)CCCCCCCCCCC(=O)O
2935,0.5737671857031097,0.7133619680688085,0.0095251291593261,0.2871791160355417,0.4232597959026343,0.0,0.0107026529126653,0.0122777884369233,0.3524253410856105,0.3162802692209585,0.0777371231242726,1.0,0.463089744505385,0.3574272858509565,0.1303563278831654,0.9510175006861982,0.0,0.5912809006533357,0.0086420861694294,0.1026250387442671,0.587165940570836,0.0103605389184842,0.0132905060160898,0.1205581527999011,0.024323623532864,0.0060459814369954,0.0174705477350714,0.5356425874864065,0.1563556857577429,CCC(C)Nc1ccc(NC(C)CC)cc1,1,2.928159416,CCC(C)Nc1ccc(NC(C)CC)cc1
9873,0.5741342809433718,0.7612303096905843,0.0423365466458164,0.114021311347732,0.4928641527233489,0.0608547613685726,0.1358804466865638,0.0573515317536381,0.3472288104102048,0.4428984547927654,0.0264106974155358,1.0,0.7428637268240486,0.3587545333205078,0.2592064900045689,0.8450312605774309,0.029677396671523,0.5289995796668578,0.0576426429123039,0.0465036713135691,0.8560072083153365,0.091384911858581,0.0567708501797611,0.1432606117648207,0.1365478054889552,0.095181607689888,0.1745175764238884,0.4878993260142177,0.1165138521348588,O=C(Cc1cccs1)NC1C(=O)N2C(C(=O)O)=C(CO)CSC12,3,1.549504742,O=C(Cc1cccs1)NC1C(=O)N2C(C(=O)O)=C(CO)CSC12
264,0.5740445317245781,0.9378592263109686,0.0153486806943922,0.024408741538109,0.4194967092320183,0.0336788742236962,0.1391438111906576,0.0440368798226583,0.3515844652950132,0.4582033549699975,0.0409576424125007,0.8670553513986945,0.631908099688191,0.363597386770858,0.1245202942693866,0.8419628925030097,0.0067472271147498,0.5398601450306073,0.0265368797255796,0.0537990565294276,0.8545980878477321,0.0,0.0397903734378966,,,0.0,0.1745771085238105,0.4881259955009649,0.0822765004656888,CCOP(=O)(OCC)SCCN(CC)CC,0,4.953190888,CCOP(=O)(OCC)SCCN(CC)CC
1108,0.5747165149711793,0.7438235970408738,0.005103030542964,0.1126373414982966,0.3614837019612165,0.0,0.1358737139434569,0.0051008047451051,0.3544958691563608,0.3498658277289206,0.0205244918101572,1.0,0.5724422079529328,0.357175103417757,0.2460897194221764,0.8449787901933071,0.0,0.5438264958516417,0.0147734415689373,0.0,0.7167150909643774,0.0383171819804594,0.0134231607118877,0.0832281087273516,0.0406773778846502,0.0373449802129002,0.1745125487217139,0.5354241280804481,0.1148332675020716,Cc1ccc2sc(C)nc2c1,2,2.23192795,Cc1ccc2sc(C)nc2c1
8196,0.5772224214433879,0.7478770468751162,0.0183455729527504,0.3026390866852388,0.4031454309413196,0.0230528101395801,0.0088196267591911,0.0294320869113748,0.3491788074345172,0.4005117929768632,0.038731355634728,1.0,0.613523275471339,0.3591343569859945,0.1765174531992334,0.959177851137342,0.0,0.4425350525518589,0.0166448160054596,0.0572634389105794,0.857264021854576,0.020597102299143,0.0264067948563596,0.0734969952096363,0.0345428495674741,0.0258107472432048,0.0348578370629018,0.4869003330406823,0.1869262946619655,Cc1oncc1C(=O)N1CCCCC1,2,2.194903569,Cc1oncc1C(=O)N1CCCCC1
1605,0.5737016308396619,0.7403813908640041,0.0188285595518517,0.3275940439066233,0.4243213051474506,0.0353011962482369,0.0110110625203162,0.0205337148013981,0.3417669235168378,0.46416098931877,0.0095658209163945,1.0,0.5933521528380961,0.3572009777377188,0.1901770173772107,0.9497579774573968,0.006048062309157,0.3803080517588296,0.017083026526104,0.0308318529378149,0.8566382137656975,0.0126890169052664,0.0248915952746472,0.106798569801414,0.0366313342828796,0.0052359735152472,0.0348416750912266,0.4879378277245547,0.0722757880919021,C=CCc1ccc(OC(=O)NC)c(OC)c1,1,2.946955048,C=CCc1ccc(OC(=O)NC)c(OC)c1
10746,0.5748644984521498,0.9378812366074774,0.0233140006730141,0.0242833765492156,0.3532434768918485,0.0351207343328839,0.1391547845327657,0.024189291731881,0.3514594806936413,0.452020194610413,0.0205244918101572,0.862700289404955,0.7566257206473349,0.3634082810300533,0.1671121155233163,0.8417354729270293,0.0066715834648809,0.547561328172057,0.0337637614266984,0.0302896683678868,0.8541586508820711,0.0,0.0376335200610346,0.0032271867664813,,0.0,0.1745780037038781,0.4881236994937732,0.1095931661922288,CCOP(=O)(/N=C(/C)O)SC,1,2.595928097,CCOP(=O)(N=C(C)O)SC
5388,0.5732478717324867,0.7518128217477231,0.0318256497555375,0.328878756912723,0.4474886178132768,0.0363584774466237,0.0115186790022367,0.0171051647851753,0.3472848579565701,0.4273597336599704,9.134120781371808e-05,1.0,0.6015874179334811,0.3568904192649256,0.2621150761828384,0.9482612897161344,0.0059250464290919,0.5352456418108871,0.0288751997988541,0.0735584310582511,0.8558309509295073,0.0180689553384347,0.0231882838717741,0.2014500378754061,0.1007608521160168,0.0122172715355769,0.034843102310465,0.4879126390061735,0.0613443758602411,Nc1ccc(C(=O)c2ccccc2)c(C(=O)O)c1,3,1.650066361,Nc1ccc(C(=O)c2ccccc2)c(C(=O)O)c1
3955,0.5732553423855544,0.9387789823330308,0.0354797205011975,0.0298984755481878,0.3168966900640124,0.0464556567838641,0.135793150298914,0.0173977999029544,0.3471548203853879,0.5217930225519137,0.0103079165089854,0.8112956165737276,0.7502992657453954,0.3637467160325965,0.165562941503294,0.8681857109924399,0.0131458338286413,0.5554465809809346,0.0357141574325173,0.0,0.8556930432771864,0.0,0.0357876181010376,0.0043029156886417,,0.0,0.1650821850419849,0.4879719754430357,0.1165108462137023,CCOP(=O)(O)C(N)=O,3,1.184858004,CCOP(=O)(O)C(N)=O
10149,0.1163473860054071,0.9376381559053716,0.0,0.0099182833652185,0.3519096407906331,0.0,0.1444688036357401,0.018430895216268,0.3504885510998409,0.2703594912119711,0.0394734512273189,0.951565610220936,0.5666083922665232,0.362506070522904,0.1631280260338121,0.8198964897279705,0.00440860183824,0.6174480261290927,0.0332249779996767,0.0,0.3000228370227296,0.0,0.0258220288613725,,,0.0,0.174996716670949,0.7942095236068698,0.0,CCCSP(C)(=S)SCCC,0,4.103400776,CCCSP(C)(=S)SCCC
9655,0.4428625138124054,0.9378634199211092,0.0177200657178487,0.0307407183807452,0.444692073742588,0.0448711045117825,0.1357305384392381,0.014436951364793,0.3513537628938371,0.5700659905318843,9.134120781371808e-05,0.830364918184398,0.7711889129363595,0.3571031886846512,0.29105312354722,0.8698212827098363,0.007764696462892,0.4712311649939658,0.0196009410750525,0.1327339876885209,0.8551058223318355,0.0154168328399009,0.0495908530033056,0.1089933726467293,0.0479013483916122,0.0052359735152472,0.2040193720375049,0.4881025433746049,0.0,COP(=O)(OC)OC(=CCl)c1cc(Cl)ccc1Cl,2,1.941869214,COP(=O)(OC)OC(=CCl)c1cc(Cl)ccc1Cl
9929,0.4403896397475604,0.939008972601947,0.00730814149132,0.0202024312724737,0.4008085577074632,0.0223844605761725,0.142933169032461,0.0134201716986649,0.3516468187338092,0.3715855395623039,0.0205244918101572,0.8976169972471235,0.6323449993771432,0.3574732185647395,0.1943778789230669,0.8265852294304673,0.0064435405345243,0.5235436243597664,0.0216806451033566,0.0232060734928646,0.8535573521241844,0.0044862449501523,0.0263189157659075,0.046290622749712,,0.0069812980203296,0.1748346204318027,0.4882730870050823,0.0,CCOP(=S)(OCC)c1ccccc1,1,2.709022961,CCOP(=S)(OCC)c1ccccc1
6797,0.5766045824816961,0.9423366726400452,0.0336031987964924,0.0312134269810027,0.548229100868195,0.031755022492757,0.1359442302542943,0.0264208058577575,0.3468047348019128,0.4671047775436874,0.1198903704427555,1.0,0.7060076436662368,0.3588020858669395,0.2204276585582537,0.844890294783866,0.0099489743934044,0.4048621443845188,0.0436414575887645,0.0572634389105794,0.8560738076976457,0.0700386860267165,0.0664374765255806,0.2606544860985014,0.1779984345856875,0.1093583110240752,0.2040017993745634,0.4879200553690801,0.1315130886161061,CN1c2c(oc(=NC3CCCCC3)n(C3CCCCC3)c2=O)-c2sc(Cl)cc2S1(=O)=O,0,4.207762689,CN1c2c(oc(=NC3CCCCC3)n(C3CCCCC3)c2=O)-c2sc(Cl)cc2S1(=O)=O
10902,0.576070401324775,0.935204561111248,0.0200676973020051,0.1174209872863756,0.3666440966162777,0.0238309007783555,0.135664323365211,0.0307513310513331,0.3490066119396454,0.4817385915073697,0.0275291355380874,1.0,0.6783024263358232,0.36121336533907,0.1533696660907154,0.849008011140212,0.006048062309157,0.5437350694802375,0.0272947684129235,0.0515989230469024,0.8568348973077053,0.0,0.0309379726547401,0.0043029156886417,,0.0,0.1745026055876034,0.4876759348314636,0.1981957514610666,CNC(=O)ON=CC(C)(C)SC,0,5.466452396,CNC(=O)ON=CC(C)(C)SC
4093,0.574668989314169,0.4779311584761417,0.0094419921217759,0.451327311926431,0.0971598494714073,0.0,0.0040275761673232,0.0063448221743432,0.3382445661492917,0.2316028019594751,0.0103079165089854,1.0,0.5061179535012578,0.363425907171352,0.0948903434796412,0.9809521248163166,0.0,0.6469131886336633,0.0085666564896463,0.0,0.5743880112270519,0.0,0.0053280179848159,,,0.0,0.0175627142988587,0.5354339532087504,0.3343001506938147,CC=N,2,1.36699306,CC=N
4102,0.995808041630138,0.7395709601826668,0.0,0.2288766028460028,0.3209050782801613,0.0217247049922487,0.2091794859316008,6.257541731269304e-05,0.3543451502614697,0.3721595099211964,9.134120781371808e-05,1.0,0.6739850956327992,0.3574568826098357,0.3569541068074185,0.9506747914898822,0.0115481791963448,0.6334690727230741,0.0,0.0265388823119662,0.9953466949941798,0.0179449798006093,0.0174063856853451,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.5908965418044053,0.4132079116379396,0.0,Fc1ccc(Br)c(F)c1,2,2.493844157,Fc1ccc(Br)c(F)c1
11108,0.5961208650393435,0.7735610179486926,0.0106613353391793,0.2876192727928901,0.4385406260442449,0.0,0.0107114963452473,0.0095281045144606,0.3490893305390574,0.4188096130245565,0.0394734512273189,1.0,0.5473738166544462,0.3574503102895981,0.1816502330116902,0.9510906628722474,0.0,0.4379379435382594,0.0096729584597977,0.0800801536032634,0.8556890265348256,0.0546315230343966,0.0203592330238437,0.0849127739949723,0.0768312661215753,0.0259477757899646,0.0348054118605716,0.4880197877016526,0.1599141194543526,Cc1c(C(C)C)c(=O)n(-c2ccccc2)n1C,2,2.42781623,Cc1c(C(C)C)c(=O)n(-c2ccccc2)n1C
13270,0.4395896949400906,0.9377193444765132,0.016017735901344,0.2437359165754678,0.5385389681261922,0.0252681807945478,0.0111523548477017,0.0227276163347605,0.3490790045841385,0.3064431874890819,0.1355094402782583,1.0,0.4353841900332044,0.3573484175469234,0.1384816469775595,0.9505358040507652,0.0121174181933772,0.5965166456281461,0.0145327849715342,0.0280895348853616,0.7114691093672078,0.0725310766802162,0.0116864211992417,0.3430939664079094,0.1409484210288091,0.0706804762077835,0.0347446691663827,0.4882608549003815,0.0,C=C1/C(=C\C=C2/CCCC3(C)C2CCC3C(C)/C=C/C(C)C(C)C)CC(O)CC1O,0,5.072,C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)C=CC(C)C(C)C)CC(O)CC1O
9288,0.5737013509670008,0.7399523734974056,0.0151744888061917,0.1191456043653677,0.3999575360462123,0.0235816948864559,0.1356644183460068,0.0196703903105763,0.3490165233586373,0.4635951034464942,0.0175316273635084,1.0,0.6502933729760833,0.3572160873334767,0.2038131406666606,0.8489786332951613,0.006048062309157,0.4619673506236417,0.022855192974264,0.0522484039560322,0.8566154997777392,0.0144410045370474,0.0248010719998118,0.0832281087273516,0.0349164124699611,0.0052359735152472,0.1745026064896007,0.4879540038062107,0.082538100349648,CNC(=O)Oc1ccc(SC)c(C)c1,0,3.625900717,CNC(=O)Oc1ccc(SC)c(C)c1
1504,0.4397479796717567,0.936117820669916,0.024026603852016,0.2550908072785444,0.4005760722314259,0.0379022711918217,0.0097317288532534,0.0340601367934844,0.3524257978501132,0.2868571832067471,0.0662196999478287,1.0,0.5011610908147224,0.3584072658626601,0.1259835281044712,0.9556930653805232,0.011618231437381,0.6296315083608901,0.0217991774573013,0.0289035036829259,0.7122247061971038,0.0132021622020601,0.0172044621627098,0.1038034652613759,0.0239506741958061,0.0104719470304945,0.0347538035563202,0.4882607977977116,0.0,CC(C)(O)C1CC=C(CCO)C(O)C1,3,1.4265719819999998,CC(C)(O)C1CC=C(CCO)C(O)C1
862,0.5769652611558158,0.5034926784286691,0.0094182386824758,0.4664578804754806,0.1572283478293697,0.0,0.0082655106445662,6.257541731269304e-05,0.3250123728270239,0.3215297020564163,9.134120781371808e-05,1.0,0.564578426954179,0.3595510434257431,0.2302925118773599,0.9616245138122936,0.0,0.5113818931450544,0.0085451051525655,0.0265811120099755,0.7230425856649733,0.0,0.0055000528951301,,,0.0,0.0177823514250779,0.534878867816898,0.2588207073773828,C=CC#N,1,2.770557475,C=CC#N
5102,0.4403151015986917,0.7033803512482311,0.016017735901344,0.3003493240611551,0.204328640270571,0.0252681807945478,0.008212921008422,0.0167452936430439,0.3417757361965308,0.3357414705813048,0.0093728216963434,1.0,0.5593394369276623,0.3596885433597038,0.1303713858964276,0.9619340460403084,0.006243389911178,0.6969754261309604,0.0145327849715342,0.0,0.7122965456490653,0.0,0.0110080547151215,0.0129087470659252,,0.0,0.0347703601128286,0.4882556469558975,0.0,C=CC(O)O,0,3.325627067,C=CC(O)O
2983,0.5815750981952374,0.7400922386137558,0.0250875908074189,0.2968800982965328,0.357201045589362,0.0248148841216949,0.0660271816575477,0.0102015890562109,0.347340204126931,0.4352749315453819,9.134120781371808e-05,1.0,0.7881643959197246,0.3574337281743563,0.313644918908908,0.950807539957514,0.0048868076169572,0.5244844948930867,0.0227618038469136,0.0530777646239325,0.9952008114231202,0.0154168328399009,0.0296474890238665,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.2040017828172388,0.4852874538322386,0.1142428171583664,O=[N+]([O-])c1ccc(O)c(Cl)c1,2,2.28519462,O=[N+]([O-])c1ccc(O)c(Cl)c1
11067,0.4429323345146148,0.9356431525731472,0.0312357726795858,0.2540219606050306,0.4694275947929368,0.0707450846593678,0.008488367423425,0.0382018140883105,0.3415545394043181,0.4197451806069224,0.0197823962175663,1.0,0.5617888241195559,0.3596637182705153,0.1812108974967041,0.9617330868588928,0.0231499808134788,0.4147133693274915,0.0283400082613458,0.0797433360299266,0.8571522963992833,0.0,0.0369581067954703,0.0777350366264257,0.0072535438822354,0.0,0.0348764251031038,0.4878635336105232,0.0,C=CC(=O)OCC(CC)(COC(=O)C=C)COC(=O)C=C,3,1.756592142,C=CC(=O)OCC(CC)(COC(=O)C=C)COC(=O)C=C
3619,0.5742463752357987,0.783319205644481,0.0295967853678813,0.2979840760981871,0.6210402668533519,0.0474487740986997,0.0144014395599532,0.0470869774681791,0.3488883903387884,0.4167454634753197,0.0190403006249754,1.0,0.5366041749211947,0.3544749957358846,0.2899485574251924,0.9364878981767192,0.0,0.5193661983092143,0.0268529660027657,0.2017452793138302,0.856213696616264,0.1013723717255351,0.0389586928006908,0.0,0.5599434787711504,0.0415850563776765,0.0348347404875411,0.4879701332317245,0.0610119446510188,O=c1c2ccc3c4ccc5c(=O)n(CCc6ccccc6)c(=O)c6ccc(c7ccc(c(=O)n1CCc1ccccc1)c2c37)c4c56,3,1.981229292,O=C1c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C(=O)N1CCc1ccccc1)c64)C(=O)N(CCc1ccccc1)C5=O
5457,0.4394217643547407,0.710002198838718,0.008008867950672,0.2787415232690932,0.3502365945512978,0.0126340903972739,0.0095527710950228,0.0119034857091006,0.3524030436209795,0.236417633315686,0.0591645062370716,1.0,0.4264165177321695,0.3585159248064652,0.1010859028750363,0.9562553220042426,0.0,0.6064553107973163,0.0072663924857671,0.0289035036829259,0.7110141254993062,0.0,0.0056557998619832,0.059901640474699,0.0036267719411177,0.0,0.0347353060838251,0.4883122722965427,0.0,CC(C)=CCCC(C)CCO,2,1.6560537380000002,CC(C)=CCCC(C)CCO
10801,0.5743380929939288,0.7516652727491758,0.002565371444407,0.2980075911056493,0.4853820296918623,0.0,0.0660274882902081,0.0324965859004493,0.3529448841340433,0.3255530169269879,0.0285147803335563,1.0,0.5228749104903299,0.3571679825645242,0.1968151131924049,0.9495966122304704,0.0,0.4910436152844567,0.0023275444047341,0.1003663869278494,0.7138239689222796,0.0258945685036212,0.0201276913591648,0.2700156381202272,0.0603146397023105,0.0112819549522427,0.2040017867922186,0.535510379051762,0.1217201820608693,CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21,2,2.537171295,CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21
9687,0.5743424874037737,0.7525961519844279,0.0318058552227874,0.2944491857525541,0.5297876432264671,0.0588828911346929,0.0111966884248466,0.0826611776907803,0.3488791603049291,0.4195045404958634,0.0294397524574623,1.0,0.5990083124309913,0.3570496741529676,0.1664175232161284,0.9489947871308794,0.0,0.3766023996176343,0.0288572403512867,0.1675395758038989,0.8559162842533687,0.0232239936523098,0.0518414087485002,0.1875772017873104,0.0618116607351541,0.0154172526643385,0.0348265746188779,0.487970877335266,0.1372221833425133,COc1cc(C=CC(=O)N2CCN(CC(=O)NC(C)C)CC2)cc(OC)c1OC,2,2.495715735,COc1cc(C=CC(=O)N2CCN(CC(=O)NC(C)C)CC2)cc(OC)c1OC
8839,0.4422902296252651,0.9365758179946514,0.0307844573328846,0.2590952313154419,0.3178799619662712,0.0497644647164967,0.0073342030460002,0.0349407895683236,0.3473105286335752,0.4105416962338672,0.0103079165089854,1.0,0.5718430205929839,0.3605793746918411,0.1359927479624532,0.9660879208751484,0.0244156796606646,0.5819897678094068,0.0279305328568093,0.0,0.8556586019493283,0.0,0.0224289805357958,0.0129087470659252,,0.0,0.0348418833970997,0.4879322296731347,0.0,CC(CO)(CO)C(=O)O,2,1.688038572,CC(CO)(CO)C(=O)O
1701,0.9965227175992112,0.936179380562187,0.011651061976682,0.2750193375358581,0.3877054941696211,0.044449251013048,0.0109134993344875,0.0062086952830543,0.3413610823437228,0.4690359173414423,0.009205005846731,1.0,0.7502992657453954,0.3572474559614576,0.3103356942427736,0.9500959403465458,0.0172979244027238,0.5653721017837536,0.0105709308381674,0.0,0.9966164461844488,0.0088432731222457,0.0290931135247707,0.0656496956522161,0.0145070877644708,0.0060459814369954,0.060876295267076,0.4131886483590561,0.0944727577170134,O=C=Nc1ccccc1C(F)(F)F,3,1.427022169,O=C=Nc1ccccc1C(F)(F)F
12187,0.5749476722276523,0.7400530776243399,0.0318731566341376,0.2695864631980539,0.4732640911031897,0.0604266848798909,0.0106991232318428,0.0488512371147396,0.3526360865498693,0.4385011373654622,0.0472707405306669,1.0,0.5940403873421076,0.3574500583938501,0.1745136377036725,0.950961452804917,0.0181561160679105,0.3858784572331312,0.0289183024730159,0.0286317194552897,0.8540355552927863,0.0222733964948232,0.0386116522494868,0.1482830880387784,0.0507696226110355,0.0097483738157399,0.034797224749736,0.4881472714042564,0.0586885029028475,CCCC/N=C(\O)OCC(O)C1COc2ccccc2O1,2,2.294223659,CCCCN=C(O)OCC(O)C1COc2ccccc2O1
2485,0.4422620199662377,0.7042388784269995,0.0104119242265286,0.288015118838513,0.2677615743295912,0.0235816948864559,0.0060774548631261,0.0127756549743119,0.341777141330194,0.4763672977170891,0.0390059038209979,1.0,0.5193770890361756,0.3617478733276151,0.1178059883370762,0.9719695537471011,0.0,0.4125352630054991,0.0094466694204486,0.0,0.8553062424080605,0.0,0.0119132061266742,0.0182557251738753,,0.0,0.0348391499196784,0.4879545022996711,0.0,CCC(C)OC=O,3,1.005,CCC(C)OC=O
5618,0.9956559444224686,0.7069455370200163,0.008008867950672,0.3353702435066476,0.204328640270571,0.0234964428933982,0.0082347288143912,0.0119034857091006,0.3472448454013676,0.3372288680777213,9.134120781371808e-05,1.0,0.6568006090729647,0.359670147018378,0.1509709302325582,0.9618559491351338,0.0123415669176743,0.6529260743390901,0.0072663924857671,0.0,0.9951913937842042,0.0,0.0110347399689586,0.0129087470659252,,0.0,0.0608287582307802,0.4132597200137944,0.0,C=C(F)CO,1,2.767270064,C=C(F)CO
4656,0.4431271316100804,0.7505674491218269,0.0461173024010768,0.2838899129555667,0.5223750430314947,0.1059035887447109,0.0113364955761867,0.0767494334331751,0.3488873023358139,0.4432130062328116,0.0271121381145933,1.0,0.5930690893729846,0.3569079087969449,0.2287010080165091,0.9483195564919028,0.0177751392872759,0.4172691608587802,0.0418419209425117,0.0,0.8572911952132856,0.0450275778017726,0.056305692141348,0.2552607791581282,0.1341799759587079,0.020943894060989,0.0348905602361673,0.4878635222179192,0.0,O=C(OCC1CO1)c1ccc(C(=O)OCC2CO2)c(C(=O)OCC2CO2)c1,2,2.138383634,O=C(OCC1CO1)c1ccc(C(=O)OCC2CO2)c(C(=O)OCC2CO2)c1
8306,0.9958087722916448,0.9377836126868248,0.0201666699657554,0.2624605394206077,0.4853547632133532,0.0343587953895226,0.0114566542231462,0.0201498626098378,0.3545012910631533,0.3645020882129499,0.0180135341573786,1.0,0.6754237286278574,0.3569706898302893,0.2567577868991869,0.9486772924757448,0.0171077015370372,0.502789796617539,0.0182970851816597,0.024338748829441,0.995347186866506,0.0264642669281743,0.0382710166532822,0.1845666658528056,0.0305022958324329,0.0166805401616718,0.0608377959528599,0.4132078749542621,0.175729123641761,OC(Cn1cncn1)(c1ccc(F)cc1)c1ccccc1F,2,2.422088515,OC(Cn1cncn1)(c1ccc(F)cc1)c1ccccc1F
4566,0.1394949625733679,0.7373094774515438,0.0,0.0558772192024794,0.4151699800457538,0.0,0.1357370585662434,0.0062915580834954,0.3527266122944911,0.2982682222068609,0.0103079165089854,1.0,0.4585317409137727,0.357470362324911,0.2193097335767386,0.8673268423484056,0.0,0.5962584891123011,0.0048813778488173,0.0,0.5756685671001206,0.0103605389184842,0.0073400789390081,0.1169702783049708,0.0072535438822354,0.0139625960406593,0.1650529006261136,0.7861379275415143,0.0,CCP(c1ccccc1)c1ccccc1,2,2.631946772,CCP(c1ccccc1)c1ccccc1
2383,0.58824060957494,0.9379872246030244,0.0211841089491082,0.2567458421543411,0.5469358259224679,0.0237243870493498,0.0110217755738489,0.0170437639821379,0.348924938129921,0.4016392533546933,0.0576803150518898,1.0,0.5537164113988426,0.3574504482457593,0.215948450342255,0.9510910306578736,0.0053748415262029,0.5288851008639524,0.0192202007866237,0.0542193706370654,0.85584562174572,0.0715873323945554,0.0338369628229523,0.3061367230918561,0.0448841096828695,0.0369498184334277,0.0348150190715369,0.4879708987326782,0.1324512941023362,CCCCC1(CCc2ccncc2)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,2,1.963285056,CCCCC1(CCc2ccncc2)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
1702,0.5750030354688092,0.7485256573388203,0.0281399077574773,0.2967892537090134,0.5112490625903812,0.0243535917590549,0.0660275379388456,0.0426038609252951,0.3524658694710763,0.3864741318434737,0.0302735197050079,1.0,0.6071405501404854,0.3572205624458383,0.1906279802426322,0.9498087532591176,0.0,0.3864964114720802,0.0255311506618056,0.0551706017672559,0.8536022818223339,0.0223858127279747,0.0381230732910064,0.2180253152786131,0.0841173820100242,0.0115157840980762,0.2040017885018643,0.4882139650995388,0.1412514993790805,CCN(CC)CC/N=C(\O)c1cc(Cl)c(N)cc1OCc1ccccc1,1,3.232649645,CCN(CC)CCN=C(O)c1cc(Cl)c(N)cc1OCc1ccccc1
6328,0.5735982980491718,0.726821287003617,0.0195292860112037,0.1180188785190426,0.3000971396437668,0.0244962839219488,0.1356449355265254,0.0291228066123503,0.3473840455884567,0.4155380812048303,0.0090066018551187,1.0,0.752136358741792,0.3625539028967801,0.1962786861391115,0.8494108900159282,0.0059250464290919,0.5842479062141295,0.0268062714390905,0.050876858718204,0.8556552263083803,0.0146520146520146,0.0244115524142709,0.0277427029091172,0.0145070877644708,0.0192381951286237,0.1745016915722093,0.4879529907309223,0.1546288338096522,O=C(O)C1CSCN1,2,2.182404869,O=C(O)C1CSCN1
5500,0.44141209425153,0.7268531250918286,0.0147667214315406,0.2836345012876334,0.2941487800783422,0.0244962839219488,0.0070477817393362,0.0177496815095283,0.349014316426441,0.305302291109958,0.029998971518738,1.0,0.5048191033865701,0.3608629925808693,0.1143505040082547,0.96741261851111,0.0,0.5211451987325484,0.013397747885275,0.0539789362881981,0.855638401398671,0.0,0.0112947795656453,0.0365114503477506,0.0145070877644708,0.0,0.034806288349353,0.4880127130091993,0.0,CCC(=O)C(C)CO,2,1.625566013,CCC(=O)C(C)CO
2214,0.4394282401504636,0.7395709601826661,0.008008867950672,0.2964897552846358,0.3209050782801613,0.0126340903972739,0.0660676172424679,0.0052246875684245,0.3543451502614699,0.3619674489449644,9.134120781371808e-05,1.0,0.6773267710175536,0.357454930351226,0.3421571614352787,0.9507220994650856,0.0,0.6321926137969318,0.0072663924857671,0.0485116829857878,0.7122061317320052,0.0179449798006093,0.0174063856853451,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.2040105695300372,0.4883122468502673,0.0,Oc1cc(Cl)ccc1Cl,2,2.448767604,Oc1cc(Cl)ccc1Cl
3522,0.5732471598451923,0.7394737132771761,0.0139551455887883,0.3406759628075872,0.3209322736647308,0.011719501361781,0.010688981766681,0.0072497633910528,0.3526891690997299,0.3511876829980973,9.134120781371808e-05,1.0,0.581879454895872,0.3574337619719351,0.1846760655607588,0.9509743459358854,0.0,0.3779481836087378,0.0126614105350119,0.0,0.8535886698579572,0.0125062767852494,0.0120838769760803,0.0554854058182344,0.0145070877644708,0.0060459814369954,0.0347571599950312,0.4882212661834459,0.12208237106799,COc1ccccc1N,2,1.827052717,COc1ccccc1N
8801,0.4423053657618119,0.7080069296296306,0.0104119242265286,0.3035478775437104,0.3652811890157224,0.0235816948864559,0.0117322430948152,0.013284044807376,0.3490214921765402,0.4527227556427859,0.0576803150518898,1.0,0.4924846045054522,0.3563795769168488,0.1426021339562097,0.9457518193483936,0.0059250464290919,0.4166596329291466,0.0094466694204486,0.0539899968670796,0.8565207518915543,0.0,0.0118512854151643,0.0267339716560422,,0.0,0.0348406057358011,0.487950503589177,0.0,CCCCCCC#CC(=O)OC,2,1.87956596,CCCCCCC#CC(=O)OC
3112,0.4429681692917264,0.935432729886872,0.0312357726795858,0.0273567781341775,0.3970216560757089,0.0684377982069365,0.640969596286556,0.0270656914544473,0.3468285359298808,0.6913416392272677,0.0404017507224137,1.0,0.6599220497900617,0.363562780047004,0.2095896499722199,0.4907932708402672,0.0265142947787259,0.4107158822270615,0.0283400082613458,0.1195105894076765,0.8572541325349194,0.0,0.0436590496256846,,0.0108803158233531,0.0,0.1399254447304025,0.4878825538686336,0.0,CC(=O)O[Si](C)(OC(C)=O)OC(C)=O,2,2.130734228,CC(=O)O[Si](C)(OC(C)=O)OC(C)=O
12199,0.4400387888178287,0.524095348127057,0.00365407074566,0.3102982186007668,0.3315946112636264,0.011719501361781,0.0088731053026752,0.0139285615317289,0.3417793284514687,0.2632060842010268,0.0285147803335563,1.0,0.4448694091230672,0.3592056543062993,0.120525499581774,0.9596163707993604,0.0,0.4926236843894603,0.0033153140209407,0.0311036371654511,0.853227525978272,0.0,0.0061548745418153,,,0.0,0.0347570877372382,0.4882213422751698,0.0,C=CCCCC=CCOC,2,1.4542459840000002,C=CCCCC=CCOC
4247,0.4422104979516363,0.937854760665345,0.0140659949721886,0.0244295146815247,0.295765875021368,0.0336788742236962,0.1391528498648873,0.0207608148477113,0.3512769620635886,0.4575014277004628,9.134120781371808e-05,0.8744264840827274,0.7208618872656752,0.3673270289446088,0.1647145665155499,0.8417113745487993,0.0067472271147498,0.538161483509686,0.0253731075232125,0.0622072743309023,0.8545902577156255,0.0,0.0310809489505804,,,0.0,0.1745780080783092,0.4881205865778938,0.0,COP(=O)(OC)SC,0,4.01743126,COP(=O)(OC)SC
807,0.5740463287330548,0.7286484901047388,0.0116946099487321,0.3160483298076214,0.411436793372727,0.0235816948864559,0.010683741368124,0.0265160374931147,0.3490251175228488,0.3945286725556095,0.0197823962175663,1.0,0.5540019670585651,0.3574511240580409,0.1662687204837686,0.9510923510957356,0.0,0.4055846573387119,0.0106104416228156,0.0821443723099485,0.856515170367357,0.0051802694592421,0.0191115550925903,0.0769492709839736,0.0036267719411177,0.0069812980203296,0.0348406238864277,0.4879503865655726,0.0908839326835494,CCN(CCC(=O)OC)c1ccccc1,2,1.927376649,CCN(CCC(=O)OC)c1ccccc1
3153,0.4414254019007049,0.5234540626066216,0.0104119242265286,0.3202365302921629,0.3315946112636264,0.0235816948864559,0.0088269078713402,0.0197747573321566,0.3417793364874643,0.3587606487632384,0.0292568759261472,1.0,0.499055807033069,0.3591706007956568,0.1308306214778949,0.9594538141022954,0.0,0.5023935232666586,0.0094466694204486,0.0,0.8546334795392779,0.0,0.0121778110457427,,,0.0,0.0348070650203119,0.4880091582765338,0.0,CCC=CCCOCC=O,2,1.540109631,CCC=CCCOCC=O
5295,0.4427346430273411,0.937864987922286,0.0281319899443773,0.0157341695735567,0.451665225723923,0.0695478503490844,0.1437062770905763,0.0398631104787915,0.3488339300925318,0.4458877603125563,0.0205244918101572,0.874848879906307,0.7133507720299428,0.3593465067586943,0.2018317591343227,0.8234945293027521,0.0175014162539698,0.4088693129925131,0.0496614644133546,0.0265811120099755,0.8568913446896381,0.0,0.056754260877368,0.0371226137402099,0.0239506741958061,0.0,0.1749161564841494,0.4878586799144415,0.0,CCOP(=S)(OCC)S/C(=C/C(=O)OC)C(=O)OC,1,3.613,CCOP(=S)(OCC)SC(=CC(=O)OC)C(=O)OC
1320,0.602400841533244,0.7403864229036393,0.0097864169916269,0.2928131784433626,0.4459887849173833,0.0,0.0661663277923074,6.257541731269304e-05,0.3543467883819358,0.3536031635398788,9.134120781371808e-05,1.0,0.6739850956327992,0.3574441288104152,0.3860231136069,0.9507630720620344,0.0,0.532782814285477,0.008879150877319,0.0,0.7400892569310678,0.0323859843376568,0.0369361814846766,0.1550866769033994,0.0581825000111834,0.0104719470304945,0.2040281842543193,0.5251143174426173,0.1420103081547938,Clc1ccc(N=Nc2ccc(Cl)c(Cl)c2)cc1Cl,3,1.630096858,Clc1ccc(N=Nc2ccc(Cl)c(Cl)c2)cc1Cl
9683,0.5770581024599213,0.7317022994646772,0.0260060571270215,0.3484348390778946,0.4226503200978981,0.0238309007783555,0.0109486428906669,0.031198015373089,0.3253592600122212,0.4819885894222913,9.134120781371808e-05,1.0,0.6569701415691205,0.3572286294537592,0.2322306664550094,0.950000647424168,0.006048062309157,0.5215900250407328,0.0235951222140406,0.0860024547050709,0.856851583506288,0.0051802694592421,0.0313531087798206,0.0841486037948961,0.0190096627068851,0.0069812980203296,0.0348466920532844,0.4876758100005237,0.2236787918546856,CN(C)C(=O)ON=C(C#N)c1ccccc1,0,3.848365087,CN(C)C(=O)ON=C(C#N)c1ccccc1
3829,0.5782648129677053,0.7623565977366551,0.0226211920267622,0.2928090729860138,0.4272529861383728,0.0111906166149052,0.0660854911181237,0.0094707652564353,0.3488739491987921,0.5288813284127974,9.134120781371808e-05,1.0,0.8026314261207056,0.3574455107443057,0.3234575254890359,0.9507655366193984,0.0113609423547716,0.4752617953703965,0.0205240566800165,0.0308318529378149,0.8590442094018992,0.0537407936129496,0.0443833767806961,0.0879561953891754,0.0498921091462216,0.0155278686591846,0.204010603360591,0.4868437070651803,0.1681983980091687,Cn1c(=O)on(-c2ccc(Cl)c(Cl)c2)c1=O,2,2.526325969,Cn1c(=O)on(-c2ccc(Cl)c(Cl)c2)c1=O
5309,0.5743317224464357,0.7457525406347557,0.0177398602505987,0.3115790843900108,0.5384165950241085,0.0235816948864559,0.0114895801473682,0.0507460803363831,0.3491374590513736,0.3554639779389239,0.038731355634728,1.0,0.5451955183481052,0.3568924198454631,0.1866848689526493,0.948348918181685,0.0,0.3821105853730728,0.0160952569098974,0.1961290655611793,0.8556574176788566,0.0459499049643091,0.0341134685216207,0.2646778084329578,0.0411758564870736,0.0289664506554546,0.0348069216983636,0.4880099036692528,0.1359357437866273,CCOc1ccccc1N1CCN(CC/C=C/c2ccc3c(c2)CCC(=O)N3)CC1,2,2.909,CCOc1ccccc1N1CCN(CCC=Cc2ccc3c(c2)CCC(=O)N3)CC1
11937,0.4396205215569988,0.9576949034314054,0.016017735901344,0.2484945858540765,0.4005812632420978,0.0252681807945478,0.0660272854720999,0.0160488181940844,0.3528485905497875,0.3220638360884701,0.0472707405306669,1.0,0.5673826467874029,0.3571886000088491,0.1848558793664519,0.9496316200153238,0.0111190446813847,0.6135422996847102,0.0145327849715342,0.0219728006738215,0.7125260666527159,0.0109890109890109,0.0170987014822504,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.2040017838321569,0.4882589573407371,0.0,CC(C)(O)C(C)(O)c1ccc(Cl)cc1,2,2.411692535,CC(C)(O)C(C)(O)c1ccc(Cl)cc1
1142,0.5787976956143381,0.9414285693382944,0.1022427205605811,0.0320192726506619,0.6735351854213663,0.0641810172885227,0.1359587969025666,0.0565154149495401,0.3449566427629489,0.4614927127622303,0.0145387629168595,1.0,0.6917803736745956,0.3568426020068123,0.2713892928010161,0.8461013239668967,0.0298045866342459,0.5638640084219818,0.0987841453996874,0.1492856003962145,0.8553543535975319,0.0736564167616244,0.1312868346087213,0.0,0.2401010408582669,0.0432640602859897,0.174561114503617,0.4878236837962107,0.2447660048901382,O=S(=O)(O)c1cc(Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)ccc1C=Cc1ccc(Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1S(=O)(=O)O,3,1.950843678,O=S(=O)(O)c1cc(Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)ccc1C=Cc1ccc(Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1S(=O)(=O)O
5575,0.4405612391976909,0.7051010685137383,0.0109622122369801,0.3020521127636749,0.2688426195880703,0.0345461270604214,0.3191787626011286,0.0290250433884796,0.3524658694710766,0.6178295751998485,9.134120781371808e-05,1.0,0.6322821427865296,0.3271649378208384,0.1435246844987698,0.515300630545449,0.0072669299105885,0.474465314691774,0.0099459420628221,0.0933109114963534,0.8545826408172278,0.0,0.0251588744272249,,,0.0,0.0348038305363311,0.4882608856720062,0.0,COB(OC)OC,2,1.350811762,COB(OC)OC
2045,0.5740573672969316,0.7571128301339503,0.0153486806943922,0.2921884350578249,0.4643964589151805,0.0353011962482369,0.0660245865609554,0.0321397407951318,0.3490199440483786,0.3710643344651599,0.0402155468199098,1.0,0.6031879410659878,0.3571937953420264,0.1729392449892092,0.9497990567243768,0.0,0.3826447072849341,0.0139257556437563,0.0289035036829259,0.8556794506254491,0.01366484520812,0.0319808699373488,0.1402352382976969,0.0479013483916122,0.0052359735152472,0.2040017852463022,0.4880035498407574,0.0692052940628002,CCCOc1cccc(C)c1N(COCC)C(=O)CCl,2,2.061855383,CCCOc1cccc(C)c1N(COCC)C(=O)CCl
9110,0.4414211700070505,0.7131541458642601,0.0104119242265286,0.3242245294387932,0.3721818305472119,0.0235816948864559,0.0109570275682863,0.0130959591914805,0.3473375248985266,0.3341425374990109,0.0197823962175663,1.0,0.5163339811206057,0.3572342429273445,0.1900615128184775,0.9499490985234588,0.0,0.3750875967154118,0.0094466694204486,0.0280895348853616,0.8556506766501879,0.0103605389184842,0.0119195657164236,0.1053592133340531,0.0140064392381388,0.0060459814369954,0.0348069340838392,0.4880095198175529,0.0,COc1ccc(CC(C)=O)cc1,2,1.692939499,COc1ccc(CC(C)=O)cc1
2138,0.4425658698588277,0.7073261195602832,0.0295334428630812,0.2998338530680322,0.3928585819408041,0.0489925678438977,0.0069806653875978,0.0224553625521826,0.3468281023823065,0.3961196435693733,0.0758871788764607,1.0,0.5324292206495541,0.3610687789902431,0.1340534963092308,0.9686892449769056,0.0118500928581839,0.5795562563339081,0.02679549577055,0.0561790697707233,0.8558304895498206,0.0,0.0224733965328098,0.0548673529723999,0.0016118986404967,0.0,0.034856334806372,0.4878636938192691,0.0,O=C(O)CCCCCCCCC(=O)O,3,1.148280677,O=C(O)CCCCCCCCC(=O)O
3008,0.9956553944393493,0.4913623220961189,0.0,0.227304915910832,0.1572283478293697,0.0108623524961243,0.2091793404885866,0.0121979274684742,0.352017521867157,0.2858999487194617,9.134120781371808e-05,1.0,0.6819447711684015,0.364089770571126,0.2053473489959521,0.981997622890846,0.0,0.6421218969781735,0.0,0.0233178474462912,0.9949602161829296,0.0,0.0110001057902603,,,0.0,0.59089654104904,0.4132597883304346,0.0,FCCBr,0,4.404683226,FCCBr
8194,0.5750396717656205,0.9352027486126946,0.0238642886834656,0.2661756558285437,0.4478730818520455,0.047792594482617,0.0109184414216625,0.0308399185153396,0.3524048661897219,0.4429565236860182,0.0380708090083559,1.0,0.6004712534352521,0.3572603598933859,0.1848678863401856,0.9500640610011808,0.006243389911178,0.4608271047418897,0.0216519099872487,0.0308318529378149,0.854359150613008,0.0353968042095583,0.0319866102095398,0.0964274430638283,0.0456588129002588,0.0245579433307179,0.0348004545260776,0.488111153829283,0.0642768338488495,C/N=C(\O)Oc1ccccc1C1OCC(C)(C)O1,1,3.358768695,CN=C(O)Oc1ccccc1C1OCC(C)(C)O1
9087,0.574237822583932,0.7265058797275425,0.0080405392030721,0.3015543525884243,0.3657742701286567,0.0118621935246749,0.006823964757795,0.0252360728332269,0.3490427465940787,0.3289217095877132,0.0671547947604707,1.0,0.4842346241064953,0.3611625049236003,0.1007323993967775,0.969175355369592,0.0,0.4886336179839721,0.0072951276018749,0.0897532407609915,0.8556505311299077,0.0,0.0123147937836493,0.0258710025613917,,0.0,0.034805125396243,0.4880208452415473,0.1029709190363653,CCCCCCCC(=O)N(C)C,2,1.689648752,CCCCCCCC(=O)N(C)C
1982,0.5740443107795661,0.7406437642292912,0.0092915536728755,0.3025287118890569,0.4675829569828105,0.0126340903972739,0.0117879240036772,0.0234099256996943,0.3548279322043952,0.3410140005754973,0.0381721365734523,1.0,0.4976753699907932,0.3566238069208689,0.1920268691475707,0.9469850948295968,0.0,0.5449451223860122,0.0084301646881341,0.0529704682847307,0.7122893403295426,0.0251896231199953,0.0132838058872019,0.2217087303615245,0.0426752498792811,0.0294244363643801,0.0347354155817934,0.4883121065579251,0.0692566225815286,Oc1ccc(-c2ccccc2)cc1CN1CCCCC1,0,3.94999467,Oc1ccc(-c2ccccc2)cc1CN1CCCCC1
8298,0.588008468110149,0.9363675188026714,0.0128031037827352,0.2622466766948405,0.4036813328975634,0.0118621935246749,0.0106871742948185,0.0126500513786984,0.3491121413595539,0.3594043109980759,0.0205244918101572,1.0,0.5740753193163894,0.3574514806448612,0.1864473229167846,0.951093080271328,0.0,0.5360696736156634,0.0116161706865896,0.0,0.8556466799202599,0.045828968276067,0.0198603848925102,0.0586512983960379,0.0048356959214902,0.0320026518688781,0.0348051352803947,0.48802075901989,0.1887130064971916,CC1(C)CN(c2ccccc2)NC1=O,0,3.80219428,CC1(C)CN(c2ccccc2)NC1=O
6739,0.4422878811101789,0.7285310425753145,0.0184207921772006,0.3326131190503116,0.3154004750684419,0.0362157852837298,0.0089732817764131,0.0246165652660999,0.3484901908361741,0.418161501493185,0.0103079165089854,1.0,0.5584087694724108,0.3589911033537605,0.1506262401777918,0.9584433752452962,0.0059250464290919,0.413935064212,0.0167130619062157,0.0,0.8565233323623112,0.0,0.017686301270975,0.0277427029091172,0.0145070877644708,0.0,0.034840857196262,0.4879420722895186,0.0,C=C(CO)C(=O)OCC,2,2.322029124,C=C(CO)C(=O)OCC
10631,0.5761149255737597,0.936459408253172,0.021481026940359,0.1159315306740805,0.4794980513580885,0.0238309007783555,0.135791491751984,0.0412854819519655,0.3490413642376538,0.4915154148943806,0.0614881180025269,1.0,0.831694050994483,0.3612104857920125,0.2574722200174614,0.8479511807388668,0.0091494634102817,0.5308611012186759,0.0467520339074369,0.1095326995568264,0.8568516746155386,0.0383639224557513,0.0691592126132435,,0.0252452654658065,0.1181226582057636,0.2040282187348674,0.4876757627590209,0.1724603253981646,CC(C)/N=C1\S/C(=N/OC(=O)N(C)SC(Cl)(Cl)Cl)C(C)(C)S1,1,3.274,CC(C)N=C1SC(=NOC(=O)N(C)SC(Cl)(Cl)Cl)C(C)(C)S1
7375,0.4425826599493612,0.7088920183453342,0.0251786456580692,0.2870088305323502,0.3672698499987379,0.0480779788084048,0.0084648651910684,0.0234636587086829,0.3418048446220686,0.3970825199232321,0.038263808228407,1.0,0.5686047385017109,0.3594959412199908,0.1668918168108579,0.9610122885383032,0.0179088019548725,0.4161921002587297,0.0228444173057236,0.0583792032532485,0.856605012908964,0.0,0.0233368381002622,0.0573340989321786,0.0140064392381388,0.0,0.0348570254291778,0.4878635931339202,0.0,C=CC(CCC(=O)O)OC(C)=O,2,2.501182874,C=CC(CCC(=O)O)OC(C)=O
3539,0.4429344801061521,0.728202478360856,0.0171697777073972,0.2633266803453619,0.3518623545505609,0.0354438884111308,0.0663645085991341,0.0219089636110124,0.3489041882631086,0.4565393884619329,0.0143640127556078,1.0,0.7599061612266771,0.3638371667966626,0.4223583678802347,0.98048713309296,0.0214509160950781,0.4826558709300634,0.0155780248199565,0.0,0.8573331763645295,0.0,0.0402658882587414,,0.0426752498792811,0.0,0.2040325537816006,0.4879425400490879,0.0,O=C(OC(=O)C(Cl)Cl)C(Cl)Cl,2,1.929725016,O=C(OC(=O)C(Cl)Cl)C(Cl)Cl
3164,0.5746752999336426,0.9352018892221008,0.0158870919851936,0.2593790977299802,0.4823937817735757,0.0355877777553328,0.0073502588451257,0.0381094507002996,0.3472929201578764,0.3727412025421633,0.1429506324291177,1.0,0.4621503541477565,0.3609205266591482,0.100903627644059,0.9680174912954632,0.0059250464290919,0.2768120213467914,0.0144142526175894,0.0,0.9952006312308412,0.0,0.0184665467027301,0.0265690891781957,,0.0,0.0348386076891088,0.4879527786767271,0.0594378044337252,CCCCCCCCCCCCCCCC[N+](C)(C)CC(=O)[O-],2,2.305766567,CCCCCCCCCCCCCCCC[N+](C)(C)CC(=O)[O-]
8672,0.4422910223481084,0.7300762264024772,0.0184207921772006,0.3501071634886992,0.4255010132853833,0.0362157852837298,0.0110459497224958,0.0112589689847476,0.3491615418919243,0.4232104734083644,9.134120781371808e-05,1.0,0.5415323110825957,0.3572672568388003,0.263162094671738,0.9501167084830932,0.0059250464290919,0.4484455520441243,0.0167130619062157,0.0265388823119662,0.8566164018265959,0.0176865462444915,0.0184952422872879,0.1540769628177737,0.0349164124699611,0.0130272794573251,0.0348409314432761,0.4879419815870944,0.0,O=C(Oc1cccc(O)c1)c1ccccc1,2,2.4277700280000003,O=C(Oc1cccc(O)c1)c1ccccc1
2699,0.4410563839395471,0.9378590293690228,0.0200914507413052,0.021241921433338,0.4080126493671032,0.0448406769379447,0.1429069653410244,0.0363322238783994,0.3516032023393896,0.429199588485625,0.0307410671113289,0.8816636607349935,0.6677685015127365,0.3637467136975982,0.1548012213854507,0.8269887965772632,0.0177617848837727,0.2610118160067264,0.0332788563423788,0.0,0.99488403206206,0.0,0.0452884216270667,,,0.0,0.1748349890755888,0.4882139788645531,0.0,CCOP(=S)(OCC)OCC[S+]([O-])CC,1,3.438295466,CCOP(=S)(OCC)OCC[S+]([O-])CC
8012,0.4423278818031226,0.7069455370200157,0.0104119242265286,0.2996719830767535,0.204328640270571,0.0235816948864559,0.0660243962979214,0.012737339801781,0.3472448454013676,0.4619965923982815,9.134120781371808e-05,1.0,0.7425946252695479,0.3669817404361644,0.2436401450511945,0.9950749867732062,0.0053882380972159,0.419837798035479,0.0094466694204486,0.0507512939755475,0.8565132781118638,0.0,0.0169667960104983,,,0.0,0.2040017808312109,0.4879506104529728,0.0,COC(=O)Cl,1,2.903536014,COC(=O)Cl
2435,0.5770350928254879,0.9389784835453536,0.0897919594607969,0.0305247454689938,0.5200349258890034,0.1303882473218655,0.1358165558960223,0.0753104653839988,0.3491509777167938,0.5508115309011521,0.0363019469481683,0.5221211820930749,0.8086737237275675,0.3599308829379224,0.2371945315055977,0.869267988129062,0.0522815327550938,0.5031858804803261,0.0885149332806522,0.0,0.8549189094229501,0.0782781376696353,0.1078568826725606,0.0850178556683512,0.1196864569740547,0.0329480550120589,0.1650990572628633,0.4879956817092858,0.1943730535130409,O=P(O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,2,2.052994268,O=P(O)(O)OP(=O)(O)OCC1OC(n2cnc3c(O)ncnc32)C(O)C1O
4661,0.4423452001958612,0.7474566913347516,0.0251786456580692,0.2869246931095358,0.4849453617285953,0.0480779788084048,0.0115680508610132,0.0171051647851753,0.3472452577637915,0.4053059797077042,0.038731355634728,1.0,0.5369683939207525,0.3569532820262934,0.2400777004022872,0.9485843876671854,0.0117990747112911,0.4127913658561042,0.0228444173057236,0.0524282837148027,0.8558597850533891,0.0283974843189627,0.0241620917210844,0.2705062271053398,0.163322320358089,0.0104719470304945,0.0348457400424188,0.4879093785653229,0.0,Cc1ccc2c(c1)CC(=O)c1cc(C(C)C(=O)O)ccc1O2,1,3.304446561,Cc1ccc2c(c1)CC(=O)c1cc(C(C)C(=O)O)ccc1O2
12767,0.576159006186922,0.9368258504734324,0.0195649161701538,0.2665953962672342,0.5028739594256427,0.0343675026457437,0.0660694272753674,0.0225668239047129,0.3526521590527267,0.4035889469893897,0.046986069655661,1.0,0.6881345694535941,0.3567606446439676,0.2560864155885388,0.947451993178896,0.0057442031551818,0.3790686085503697,0.017751117975611,0.0997555938536303,0.855810200128362,0.0799569184931866,0.046330308765721,0.1841635137079385,0.0794975898013985,0.0347477773812626,0.2040105815694143,0.4879883661855387,0.1091658061913022,CCC1COC(Cn2ccnc2)(c2cc3cc(Cl)cc(Cl)c3o2)O1,2,2.564940518,CCC1COC(Cn2ccnc2)(c2cc3cc(Cl)cc(Cl)c3o2)O1
3102,0.6024021142167715,0.9409860839131468,0.0540865812862487,0.0322153529375706,0.4812668624226952,0.0692208829634841,0.135916661362711,0.0295328129185959,0.3455491540253572,0.4513376949844222,0.0073150520623366,1.0,0.7448447716931672,0.357230076197795,0.2853202511111992,0.8461932377976041,0.0159681533776035,0.5326920166238054,0.0520823979454391,0.0,0.8557387671956164,0.0225081183303657,0.0547856775623718,0.165870848981666,0.0603441599765827,0.0112819549522427,0.1745516936962205,0.487846173759948,0.1166201071008183,O=C(O)c1cc(N=Nc2ccc(S(=O)(=O)O)cc2)ccc1O,3,1.5082141830000002,O=C(O)c1cc(N=Nc2ccc(S(=O)(=O)O)cc2)ccc1O
3519,0.5747145705546977,0.7295932979880617,0.0198697519745046,0.3084201479336986,0.3865449517105728,0.0244962839219488,0.0098637512287896,0.0162971983125401,0.347353861673246,0.442296339228972,0.038731355634728,1.0,0.5828220061871573,0.3581977942090621,0.1827685576388846,0.9548888884213624,0.0059250464290919,0.5472445248716798,0.0180276934681489,0.0271096853185327,0.8556591195863501,0.0094099417609976,0.0180695020097905,0.0908855190428676,0.0190096627068851,0.0046831970833925,0.0348385643027016,0.4879529116231758,0.0973027820751414,CCCCc1ccc(C(=O)O)nc1,1,2.572142812,CCCCc1ccc(C(=O)O)nc1
9669,0.5742999288281834,0.7498995678034879,0.0098735129357271,0.3146305390575521,0.5025016093409246,0.023439002723562,0.0116274570525148,0.0507446258295258,0.3526829688324822,0.3750195315719396,9.134120781371808e-05,1.0,0.5551944706760158,0.3568417722553657,0.2063352422725059,0.9480769638397814,0.0,0.375167904747867,0.0089581724466155,0.1881275385774193,0.8540284825698512,0.0366488576570897,0.0278006026207915,0.2946489800922922,0.0940485987990575,0.0221647215388346,0.0347649336682247,0.4881800882755227,0.1137413490487739,COc1ccc2c(c1)C(N1CCN(C)CC1)=Cc1ccccc1O2,2,2.593533992,COc1ccc2c(c1)C(N1CCN(C)CC1)=Cc1ccccc1O2
1903,0.4423095828131818,0.9352077335597392,0.0140659949721886,0.2566507025932696,0.4967249800141049,0.0353011962482369,0.0660275100290342,0.01843767344886,0.3490911376098727,0.4471309145698294,0.0976115214439348,1.0,0.5257399785118169,0.3574603334674301,0.1656375805507173,0.9509038832678794,0.0060587090966886,0.3953190609032347,0.0127619834413893,0.0478622020766579,0.8565778389642165,0.0317100888259794,0.0252660512913029,0.1715337366670536,0.0863689782626318,0.018871444856078,0.2040017877044342,0.4879379726224504,0.0,CC1CC(OC(=O)C(Oc2ccc(Cl)cc2)C(C)C)CC(C)(C)C1,3,1.672592856,CC1CC(OC(=O)C(Oc2ccc(Cl)cc2)C(C)C)CC(C)(C)C1
12828,0.579834958418864,0.7268718806377419,0.011651061976682,0.2774313418777698,0.3724783011076846,0.0,0.009963797887283,0.006678571760182,0.341763960899437,0.2929604393046352,0.038731355634728,1.0,0.5276495012900688,0.3582396530551861,0.1547071857554833,0.9549108344986822,0.0,0.5839747066417621,0.0105709308381674,0.0,0.8585557790028512,0.0094099417609976,0.0119255244667559,0.1038034652613759,0.0190096627068851,0.0128254634190825,0.0348997603163396,0.4858984692867218,0.0974754195702679,C=C(C)C1CC=C(CN=O)CC1,2,1.820164664,C=C(C)C1CC=C(CN=O)CC1
3233,0.574147935565753,0.749156240295772,0.0184524634296007,0.2926902834899084,0.4274135418176638,0.0354438884111308,0.0109779259696709,0.0251750453198022,0.3472777080705416,0.400203543873398,0.0295314241124171,1.0,0.6046974941728638,0.3572022407960607,0.213096407487184,0.9498012476507136,0.0060587090966886,0.3954346214141049,0.0167417970223235,0.0551706017672559,0.8558594896368638,0.0287395811834918,0.0253384105214557,0.1048603541739019,0.0841173820100242,0.0081038343200477,0.0348180235588196,0.4879711518049606,0.0831997322649491,CC(=O)c1ccc2c(c1)OC(C)C(=O)N2C,2,1.796851749,CC(=O)c1ccc2c(c1)OC(C)C(=O)N2C
4560,0.5761643809497723,0.7515031885095089,0.021481026940359,0.3339763435254135,0.4948242579823242,0.0235816948864559,0.011339035303997,0.0304811597722749,0.3491536785108108,0.4084948109979078,9.134120781371808e-05,1.0,0.6083168848851165,0.3570629659017041,0.2768398781649335,0.9491288301974088,0.0,0.3750857871773846,0.0194895925001346,0.024338748829441,0.8556715822103184,0.0671950782550599,0.0336040578816641,0.2539492700337499,0.0955446324441163,0.0264588422753307,0.0348070616872085,0.4880090497081535,0.1747379073616681,COc1ccc(C=C2C(=O)N=C3c4ccccc4N=CN23)cc1,1,3.070282773,COc1ccc(C=C2C(=O)N=C3c4ccccc4N=CN23)cc1
7730,0.5747744578263256,0.7628443588992844,0.0473287278053801,0.2519060172114225,0.6050528394231949,0.0949559842555289,0.0119018696017803,0.0816062863703179,0.3488568114275575,0.4203234328418497,0.0554439055853811,1.0,0.5852053068592065,0.3566232520573387,0.201882115864575,0.9470056357344546,0.0239164929046684,0.3752018033956901,0.0429410391336362,0.2140942703260329,0.85695959709212,0.099331054219482,0.0642716185092976,0.5066200856334567,0.345756999045097,0.0533266723571494,0.0348745076055114,0.4878610642005747,0.0642782367603951,COC(=O)[C@H]1C2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)/C=C/c2ccc(O)c(OC)c2)[C@@H]1OC,3,1.59525586,COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC(=O)C=Cc2ccc(O)c(OC)c2)C1OC
7029,0.440189208611393,0.7107621543461461,0.0153170094419921,0.2835737916745124,0.4215673293646877,0.0360730931208359,0.0106841853788322,0.0314314902980649,0.3526669540865169,0.346792221253158,0.0382638082284071,1.0,0.5067838395679002,0.3574631225199315,0.1505742519247557,0.9510662303546724,0.0060587090966886,0.383199579206711,0.0138970205276485,0.0289035036829259,0.85366138430192,0.0063445084526332,0.0191345398201638,0.0848331194214352,0.0048356959214902,0.0069812980203296,0.0347683299354826,0.4881905605969063,0.0,CCCCOCC(O)COc1ccccc1,2,1.976080928,CCCCOCC(O)COc1ccccc1
927,0.5746750556597664,0.9352011693017964,0.0158870919851936,0.2593791883347526,0.4484788942046966,0.0355877777553328,0.0071415306182917,0.0381094507002996,0.3472941973075115,0.3726137631755415,0.1050527135947942,1.0,0.4792937120442624,0.3609918883523003,0.102319212605396,0.9683679603423488,0.0059250464290919,0.2768167997482027,0.0144142526175894,0.0,0.9952005008723652,0.0,0.0184663629496215,0.0250588504318571,,0.0,0.0348385889900722,0.4879528355299406,0.0719494660538784,CCCCCCCCCCCC[N+](C)(C)CC(=O)[O-],1,3.5824234980000003,CCCCCCCCCCCC[N+](C)(C)CC(=O)[O-]
7522,0.5742525484297312,0.7449476293502636,0.0145252281319899,0.3140805590758609,0.5009153560710661,0.0227906934468565,0.0116086638828509,0.0424045312983687,0.349191113436523,0.4142431209733541,0.0097486974477096,1.0,0.5609471104821684,0.3567662682342103,0.2221756687038652,0.9476661207957738,0.0,0.3816540103014826,0.0131786426249528,0.1667220198191919,0.8559842046876419,0.0534148184015462,0.0276796803364648,0.2208409432832471,0.044954850468955,0.0345211966561767,0.0348178803001598,0.4879628940452221,0.1162641049191623,O=C(c1cc2ccccc2o1)N1CCN(Cc2ccccc2)CC1,2,2.102561142,O=C(c1cc2ccccc2o1)N1CCN(Cc2ccccc2)CC1
1111,0.4422719945133886,0.7089195185193128,0.0104119242265286,0.2954226401443138,0.4822722656826032,0.0235816948864559,0.0089594440970263,0.0122672651412479,0.3491040806795815,0.3898845132678641,0.1723907153337211,1.0,0.4295964157462515,0.3591371986844932,0.1085070243670134,0.959293994590472,0.0,0.4110548208604468,0.0094466694204486,0.0280895348853616,0.856547326564,0.0,0.0122085569927533,0.0519067380779348,0.0072535438822354,0.0,0.0348393364688072,0.4879542212007933,0.0,CCCCCCCCC=CCCCCCCCC(=O)OC(C)C,2,2.071789685,CCCCCCCCC=CCCCCCCCC(=O)OC(C)C
12842,0.5742296545176118,0.9377780824384352,0.0092915536728755,0.261956056797156,0.4665741230562489,0.0126340903972739,0.0660274660181757,0.0310427017086917,0.3528935639246405,0.3292674234816684,0.0178306576260636,1.0,0.5548272808187471,0.3569705005940193,0.2025957318041114,0.948603623225488,0.0055595223406923,0.5310984935930154,0.0084301646881341,0.0749432689585523,0.7122563172009662,0.0154752559391633,0.0184652490045363,0.1549827672510509,0.0239506741958061,0.0130272794573251,0.2040017860760788,0.488312155857094,0.0622742563710808,CN(C)CCC(O)(c1ccccc1)c1ccccc1Cl,1,2.9180393280000003,CN(C)CCC(O)(c1ccccc1)c1ccccc1Cl
217,0.5742304517304724,0.7265029731343465,0.0012826857222035,0.1183491000174617,0.2934762985034055,0.0,0.1360067167719278,0.0294476301375809,0.3490471277750185,0.2848284312246412,0.0103079165089854,1.0,0.5957476591818884,0.3637786992797683,0.1638943253641684,0.8434884624133646,0.0,0.4803907704659877,0.0217776261202205,0.0616637058756298,0.7127162867483086,0.0,0.0185275805606754,0.0064543735329626,,0.0,0.1745255344865937,0.5355400615929992,0.1537260670574736,CCSC(=S)N(C)C,2,2.433650574,CCSC(=S)N(C)C
10102,0.5815972495447157,0.7525433827219365,0.0362002414932995,0.3192076562874519,0.4955102097139591,0.036534385483476,0.010947971957398,0.0690167227386885,0.3472498767626916,0.4541188569135942,0.0205244918101572,1.0,0.6233472195571316,0.3572058161754018,0.15789638860227,0.9499015953984404,0.0048868076169572,0.3766421740627689,0.0328442377112479,0.1433731899548521,0.9952015702917312,0.011912857576339,0.050724450003309,0.1083099655295674,0.0737783374074686,0.0045344860777466,0.0349604243271797,0.4852862054926082,0.2124955894190346,CCN(CC)CC/N=C(\O)c1cc([N+](=O)[O-])c(N(C)C)cc1OC,2,2.596966857,CCN(CC)CCN=C(O)c1cc([N+](=O)[O-])c(N(C)C)cc1OC
1627,0.6089622203492271,0.7641322642261026,0.0465211108691779,0.3098350160934494,0.5465542996380074,0.0,0.0119541728376993,0.0407063917541088,0.3490855109169074,0.4343430055641452,0.038731355634728,1.0,0.6169795790097842,0.3565302554323946,0.2474185159419751,0.9465553059914652,0.0,0.498696907886647,0.0422082936728865,0.0767670325442437,0.8556896687296301,0.0586886574306397,0.0605131421510659,0.3442913393836287,0.135836931736086,0.0231976174669111,0.0348054617024239,0.488019575005405,0.3312502556846098,CCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)nc2nc[nH]n12,1,3.138257424,CCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)nc2nc[nH]n12
8064,0.5742294773253451,0.9363413688987844,0.0092915536728755,0.2542367475762653,0.4339440461421272,0.0126340903972739,0.066027354928274,0.0367047201832398,0.3527520052084062,0.3065168749154947,0.038263808228407,1.0,0.5467570590700551,0.3572369739007132,0.1567608031569453,0.949873698399812,0.0055595223406923,0.5312375335251256,0.0084301646881341,0.0786940550144729,0.7122309374922217,0.0125062767852494,0.0181502642314176,0.1057140762189387,0.011514283189158,0.0060459814369954,0.2040017849257661,0.4883121788857308,0.0727893959671954,CC(CN(C)C)C(C)(O)Cc1ccc(Cl)cc1,2,2.503707496,CC(CN(C)C)C(C)(O)Cc1ccc(Cl)cc1
11850,0.57639757372329,0.74674139756134,0.0156020507135929,0.2957564325551391,0.5127763584678665,0.0119687072536806,0.0661505710475935,0.0154914743803912,0.3544765250598044,0.3607871283691759,0.0194977253425604,1.0,0.7015431411968723,0.357228340525889,0.3154978366211398,0.9497160224852762,0.0,0.4679124315387071,0.014155636572619,0.1688152703174121,0.8543204756349516,0.0367900944679715,0.0509827336764379,0.2435665224640263,0.0776914813722739,0.0163957748364856,0.2040281690171058,0.4877343317050286,0.1501433710224773,Clc1ccc(CON=C(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1,2,2.242011046,Clc1ccc(CON=C(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
3661,0.5752764347969064,0.7360194101102254,0.0266236465488232,0.329916624561743,0.3879035212985156,0.0371303743192227,0.0039146335592934,0.06505002007505,0.3491407701834007,0.3955151039592488,0.0103079165089854,1.0,0.6519018950273577,0.363700862186521,0.1327759076684091,0.9817839624742474,0.0,0.530717662339162,0.0241554569781433,0.0,0.8556648700592802,0.015244543802489,0.0389289788901363,0.0280942925742209,,0.0048669211741765,0.0348080840622143,0.488006222966329,0.3118746675022949,CCN1CN(CO)C(=O)N(CO)C1,3,1.362083745,CCN1CN(CO)C(=O)N(CO)C1
10931,0.4399803942192271,0.7051250223705322,0.011662938696332,0.2816251144731156,0.2985561108916494,0.0243535917590549,0.0064676195634888,0.0247526921573888,0.3527273962298491,0.2875410328555441,0.0375217126358162,1.0,0.5048191033865701,0.3614307097726425,0.1143505040082547,0.9703842701285595,0.0,0.4973072764751715,0.0105817065067078,0.0289035036829259,0.853357871210564,0.0063445084526332,0.0123577310598443,0.0392661070671372,,0.0128254634190825,0.0347571327599915,0.4882129153313654,0.0,OCC1CCCCO1,2,1.493347772,OCC1CCCCO1
3886,0.9965238331397994,0.9361530212078488,0.0354401314356974,0.2753714347399946,0.4894496099392784,0.0569486449372152,0.0109428613641273,0.0232483710786242,0.3468508420700089,0.5028380480319095,0.0485871158662362,1.0,0.7645294839337438,0.3572087117075026,0.2038461843736068,0.9499738509560336,0.0327167573147649,0.4921994273192879,0.03215459492466,0.1103412035345119,0.9967230483787088,0.0109013470455134,0.0604463784775168,0.1102491917751281,0.0512502846513989,0.0045344860777466,0.060876355159732,0.4131881307823487,0.1699099609256699,CCCCN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-],3,1.525410238,CCCCN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
1836,0.5740905194174946,0.7157551525830903,0.0150636394227914,0.2702405024375226,0.3563337529308296,0.0,0.1358644993128783,0.0052306613833438,0.3473427007796424,0.3264713787200662,9.134120781371808e-05,1.0,0.7307781027006954,0.3574488334100306,0.2810399965605735,0.8453269057044012,0.0,0.618264469097162,0.0251935130475386,0.0468537340731906,0.5912026385972945,0.0125062767852494,0.023662688608817,0.0745476722007912,0.017271424783737,0.0060459814369954,0.2040017848744164,0.5356562150825841,0.2084168801850406,NC(=S)Nc1cccc(Cl)c1,0,3.873127539,NC(=S)Nc1cccc(Cl)c1
6661,0.5740532566390397,0.9378578386014884,0.0190027514400522,0.0157234789817221,0.4224207585846846,0.0459661554626285,0.14370615441911,0.0577667390457857,0.3491162892373302,0.3781325669886728,9.134120781371808e-05,0.8941170609911219,0.7550102823650159,0.3637477445468141,0.1881988835919518,0.8235002790041116,0.0056513233957859,0.4946641582168954,0.041378567195273,0.1194707132414817,0.8556908404103467,0.0051802694592421,0.0517249156880622,0.0315205361113181,,0.0099345612458998,0.1749161524304072,0.4879971393938548,0.0855461035131382,COP(=S)(OC)SCC(=O)N1CCOCC1,1,3.176589269,COP(=S)(OC)SCC(=O)N1CCOCC1
2752,0.9965238331358826,0.9361530215692754,0.0354401314356974,0.2753714019499005,0.4894894137889239,0.0569486449372152,0.010942781707299,0.0232483710786242,0.346850842070009,0.502842177137899,0.0485871158662362,1.0,0.7645294839337438,0.3572087226436287,0.2038461843736068,0.949973880321869,0.0327167573147649,0.4926104290560641,0.03215459492466,0.1103412035345119,0.996723048395094,0.0109013470455134,0.0605049837727998,0.114405388191972,0.0512502846513989,0.0045344860777466,0.0608763551596736,0.4131881307842112,0.1703473376733901,CCCN(CCC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-],3,1.786391993,CCCN(CCC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
13077,0.5744846479067494,0.744093205836513,0.0073279360240701,0.2834948807183575,0.5212077224218834,0.0,0.0118632689237289,0.0356845062969797,0.3524311311427711,0.3774168591855804,9.134120781371808e-05,1.0,0.4858625087281469,0.3567588099594475,0.1938993174061435,0.9476869388690572,0.0,0.4655099376197278,0.0066485874894488,0.2288020648871819,0.7129317482677552,0.0263286309680196,0.0197040201312986,0.3552346779303802,0.0907628088990694,0.0181379443109865,0.0175363284553497,0.5354931796333019,0.1373672560986769,CNc1ccc([C+](c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1,1,2.938550011,CNc1ccc([C+](c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1
2966,0.5750428262102429,0.9415544707853764,0.0223005205962113,0.0286658334455729,0.4324805425050463,0.0332537865094389,0.1358124793745007,0.0759426802574597,0.3514002788450091,0.4413767318232411,9.134120781371808e-05,0.7006472788875555,0.6735394541894898,0.3670310642243884,0.1180868206729532,0.8696703765822599,0.0152268183263084,0.5443437873736103,0.0272804008548696,0.0,0.8545077129500962,0.0,0.0592017116552381,,,0.0,0.1650957982496935,0.4881283686492921,0.2919882882579975,CN(C)P(=O)(OP(=O)(N(C)C)N(C)C)N(C)C,0,4.177996446,CN(C)P(=O)(OP(=O)(N(C)C)N(C)C)N(C)C
9692,0.4431149915568697,0.937863259337554,0.0281319899443773,0.0307407948109842,0.4611866954354253,0.0684527993982385,0.1357305160643735,0.0204712327811161,0.3490930618982728,0.5697051042925274,0.0200569444038362,0.833206731926634,0.6282045203984944,0.3572750604001176,0.2018877946126138,0.8698209382950087,0.0136897428919839,0.4196209230572416,0.0290476104955011,0.0622072743309023,0.8566460821863835,0.0063445084526332,0.0443622440794065,0.0894289432179425,0.0140064392381388,0.0069812980203296,0.1650821915123849,0.4878795802377145,0.0,COP(=O)(OC)OC(C)=CC(=O)OCc1ccccc1,1,3.72929065,COP(=O)(OC)OC(C)=CC(=O)OCc1ccccc1
3241,0.575161226206012,0.9352091741480112,0.0234763158415645,0.2594849355996309,0.4765554086715,0.0363584774466237,0.0103731887553698,0.0217219774964949,0.3472188968939174,0.403299188790053,0.097987397195301,1.0,0.5400129141848811,0.3579309402333631,0.1590658463232071,0.9533227793066092,0.0059250464290919,0.4395351852030876,0.0212999048149278,0.1308791068421074,0.8558251219121421,0.0608330708603045,0.0246678442200161,0.1540578997534543,0.1100425340609896,0.0288325799398034,0.0348431176334617,0.4879126342944957,0.0666612743725024,CCCCn1c(C)c(CC(=O)O)c2c1CC(C)(C)CC2=O,2,1.987354879,CCCCn1c(C)c(CC(=O)O)c2c1CC(C)(C)CC2=O
2125,0.5959615981482533,0.9368205227706072,0.0246679467131178,0.2666060444749476,0.4951032461920417,0.0343675026457437,0.0660693388226589,0.0283453467400782,0.3545260411163432,0.4048417613957552,0.0277625620522294,1.0,0.7349681396237787,0.356760648289588,0.2740373960455414,0.9474519999632663,0.0057442031551818,0.3790685262694455,0.0223810635584849,0.0455362232165648,0.8558057328819171,0.0607918972200405,0.052964127316098,0.154131387964196,0.071686106072974,0.0256509191632545,0.2040105808831346,0.4879882073887689,0.1685899153673313,Clc1cc(Cl)c2oc(C3(Cn4cncn4)OCCCO3)cc2c1,2,2.549239974,Clc1cc(Cl)c2oc(C3(Cn4cncn4)OCCCO3)cc2c1
11016,0.3448990807023986,0.934969698303022,0.0,0.0207348273660331,0.2419520091259402,0.0,0.6409998428548398,0.0061311122012259,0.3522354774096073,0.4009436573908621,0.0192265045274793,1.0,0.6975044420971118,0.3637767386712575,0.3481287295528505,0.4905702755170912,0.0059586816922515,0.7230692552067415,0.0,0.0,0.2867919687373171,0.0,0.0232731830283113,,,0.0,0.2040575555534476,0.7962696858870777,0.0,CC[Si](Cl)(Cl)Cl,2,2.186186742,CC[Si](Cl)(Cl)Cl
5052,0.5884527528536536,0.7298889378908091,0.0164136265563451,0.11650570602578,0.413796896534374,0.0118621935246749,0.135775795417103,0.0220883815096515,0.3491774669500145,0.3779934166216908,9.134120781371808e-05,1.0,0.7116829072475819,0.3572658192084676,0.2688987856179062,0.8479813025916144,0.0,0.563238613669985,0.0330669348610836,0.074673422977717,0.8556468238969694,0.0115247779118753,0.0325508696454403,0.0848527496032581,0.0190096627068851,0.0434832068266539,0.1745148532597342,0.4880207571693835,0.1676727653832956,O=C(NN=C1SCCS1)c1ccccc1,1,3.515060089,O=C(NN=C1SCCS1)c1ccccc1
3067,0.573609308814963,0.7399912561071182,0.0219323422870603,0.3254765174755043,0.4642898719326543,0.0354438884111308,0.011091807530167,0.0190674388099969,0.3489165095571728,0.3749596238368696,0.0095658209163945,1.0,0.5808127418986464,0.3572371653102997,0.2334272504620547,0.9499690010878584,0.0,0.3779962227094705,0.0198990679046712,0.024338748829441,0.8558466660224023,0.0155408083777263,0.0247847205263084,0.1810018428740265,0.0534730385728846,0.0130272794573251,0.0348179795743653,0.4879713054592121,0.0632736880593003,COc1ccccc1NC(=O)CC(=O)c1ccccc1,2,2.226116371,COc1ccccc1NC(=O)CC(=O)c1ccccc1
5631,0.574136965339527,0.7529137622805142,0.0012826857222035,0.279943948375029,0.4870999618798641,0.0,0.0121481111870324,0.0253721997245159,0.3548431293702437,0.3128986189598407,0.0285147803335563,1.0,0.4403657144630749,0.356514169188907,0.2000902849432493,0.9464648442219392,0.0,0.5369119048974191,0.001163772202367,0.0286317194552897,0.7118186712965231,0.0331953446842617,0.006980385282995,0.3658649355624859,0.1042513645624048,0.0434325285849928,0.0175112853527295,0.5355624535167703,0.0597239960864276,CN1CCC(C=C2c3ccccc3CCc3ccccc32)C1,1,2.980088912,CN1CCC(C=C2c3ccccc3CCc3ccccc32)C1
4384,0.4428589831898233,0.9378621172154028,0.0177200657178487,0.0307409011923702,0.4120229695373577,0.0448711045117825,0.1357486916269124,0.0207608148477113,0.3513589602490188,0.5699298206800246,0.0073150520623366,0.842955065523068,0.6954569705611074,0.3574605678174999,0.2119218078532308,0.8489793567958149,0.007764696462892,0.4687464215535052,0.0286884215441532,0.0836238253491196,0.8551044020881384,0.0103605389184842,0.0384194215751423,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.1745026153827571,0.4881026168952928,0.0,COP(=O)(OC)Oc1ccc(SC)cc1,0,4.549773723,COP(=O)(OC)Oc1ccc(SC)cc1
6935,0.5751582813802505,0.7298727661823154,0.0051901264870642,0.2848311384242851,0.535814624345274,0.0230189902985977,0.0112843196450942,0.0067413735579888,0.3524271848384678,0.449314953102564,0.1528825368552835,1.0,0.4459161556110949,0.3570217558482944,0.1390502973208944,0.9489429909225074,0.0,0.50820399432123,0.0047089671521703,0.0819812683068584,0.8533596555357457,0.0148038530561442,0.0141945960299817,0.1949163704269558,0.0349164124699611,0.0130272794573251,0.0347526212442801,0.4882402407766076,0.0462618346784147,CCCCCCCCCCCCOC(C[n+]1ccccc1)c1ccc(C(C)C)cc1,1,3.215548739,CCCCCCCCCCCCOC(C[n+]1ccccc1)c1ccc(C(C)C)cc1
7382,0.57895113546094,0.9373178776215833,0.0617589421801698,0.2599170697581449,0.646937289452103,0.0,0.0088669899297292,0.1046000091678593,0.3415588755196656,0.3883416673959406,0.2081429627993017,1.0,0.5235907997286294,0.3596904839556215,0.1430003280270259,0.9620257276870928,0.0,0.50500581609678,0.0560334764102655,0.3215792986382244,0.724133890784063,0.0648959442131389,0.0965085596313565,0.2945812784931345,0.069779079983299,0.0205748417199183,0.0179129260711553,0.5347829512509624,0.3243918629774367,C=CCNc1nc(NCC=C)nc(N(CCCCCCN(c2nc(NCC=C)nc(NCC=C)n2)C2CC(C)(C)NC(C)(C)C2)C2CC(C)(C)NC(C)(C)C2)n1,2,2.284894972,C=CCNc1nc(NCC=C)nc(N(CCCCCCN(c2nc(NCC=C)nc(NCC=C)n2)C2CC(C)(C)NC(C)(C)C2)C2CC(C)(C)NC(C)(C)C2)n1
11657,0.4394217422244708,0.728288358056093,0.008008867950672,0.2834373481471475,0.3394917832241123,0.0126340903972739,0.0109936979229252,0.0119034857091006,0.3526128106300757,0.289041335020024,0.0190403006249754,1.0,0.4704288945375373,0.3572089270541913,0.168285433908896,0.9498617150097648,0.0,0.6018180392768664,0.0072663924857671,0.0547929050857623,0.7110148116428402,0.0051802694592421,0.005666579614787,0.0785568739208263,0.0145070877644708,0.0069812980203296,0.0347353043723079,0.4883122809305907,0.0,CC(CO)c1ccccc1,2,1.772430139,CC(CO)c1ccccc1
10402,0.5741856518872341,0.9363787715757388,0.0446287535382727,0.1159549979079994,0.499994320382279,0.0482206709712987,0.135645451520767,0.0506014483055273,0.3472122567964752,0.4276210911320873,0.0622045333318389,1.0,0.6875079379080924,0.3572443434682396,0.2164700086939346,0.8493478211699222,0.0344913865073053,0.5215840595549277,0.0495788509545446,0.0207670701090875,0.8560058326846823,0.1349602280765273,0.0499649329206886,0.1038713239578815,0.1392017962204495,0.1427529034332522,0.1745017008399954,0.4879009130742452,0.1571702085245646,CC1(C)SC2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O,3,1.543337816,CC1(C)SC2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)O
12978,0.4414131400550463,0.93771557485665,0.0147667214315406,0.2423835587864965,0.4880470001897867,0.0244962839219488,0.0102109288181968,0.0172412916764642,0.3491140926606691,0.3162221613040743,0.1053272617810641,1.0,0.4554610625132194,0.3581672117365901,0.1478628340466581,0.9544896456276316,0.0,0.5261737950592522,0.013397747885275,0.0280895348853616,0.8556393618712148,0.0912791040724308,0.0118087410009458,0.3224396589606677,0.141336270972714,0.0809396795691042,0.0348063285544808,0.4880126136040257,0.0,CC[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]2(C)[C@H]1O,3,1.397700282,CCC1CC2C3CCC4=CC(=O)CCC4C3CCC2(C)C1O
10539,0.5769661331129112,0.7078519605166312,0.0234842336546645,0.3211717892629397,0.3652811890157224,0.0353011962482369,0.0082360559640621,0.0261332512556642,0.3252508340601727,0.4126202127640437,0.0095658209163945,1.0,0.630833471108872,0.3596653601442779,0.1821581681775986,0.9617404953887144,0.0059250464290919,0.4169663277487966,0.0213070885939548,0.0265811120099755,0.8565352209674295,0.0,0.0244908007444789,0.0235671419415102,,0.0,0.0348413416336769,0.4879392782358144,0.0889515053576429,C=CC(=O)OCCOCCC#N,2,2.2430000000000003,C=CC(=O)OCCOCCC#N
4769,0.5815869727587233,0.7465335674180862,0.0493121399869356,0.3329965710974123,0.4896592634834572,0.0476246821355519,0.0111613608790785,0.024169624115872,0.3468506422935144,0.4698435767915064,9.134120781371808e-05,1.0,0.682417768119714,0.3572291563334818,0.2536701821573138,0.9499612230381737,0.0166135706062925,0.3842609652654076,0.0447405757798889,0.1000973133702174,0.9952017747609732,0.0205466400084092,0.0484450024020505,0.2020927673287041,0.0808037194838188,0.0112819549522427,0.0349623057364354,0.4852851866238413,0.1567600332953356,COc1ccc(C(=O)Nc2ccc(C(N)=O)cc2)cc1[N+](=O)[O-],2,2.059212719,COc1ccc(C(=O)Nc2ccc(C(N)=O)cc2)cc1[N+](=O)[O-]
2371,0.5750268400884619,0.7543551906194391,0.0993329242463231,0.1187144441720039,0.6398619242062821,0.1073889464317794,0.1356644541888743,0.1021787192950734,0.3468394217072955,0.4601350207193681,0.1035579329422819,1.0,0.6532224602876422,0.3566594550662534,0.1919230702544587,0.8490488254385006,0.07165140789884,0.4290206698270402,0.0992115802517913,0.1877076575219605,0.8571156216551664,0.0403563246952364,0.1051813207380969,0.5166635836865637,0.2787959122497939,0.0276498401809351,0.1745026243585895,0.4878632299036273,0.1605001271718965,CSCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OCC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(N)=O,1,3.885308061,CSCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OCC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(N)=O
6683,0.443397018004855,0.9412929064571692,0.0171697777073972,0.0319462092467413,0.4988767335826499,0.0311759196087684,0.1359091647663561,0.0152507986013753,0.3467578432847517,0.4478200670505826,0.0948116562173371,1.0,0.5292451827431237,0.3558071600035697,0.1733601567890003,0.846291637523025,0.0100431069485116,0.5453795958770715,0.0185880282322515,0.0235634225427433,0.8554494129040051,0.0224650460710128,0.0252834324695414,0.1694452547619598,0.0668855020008918,0.0097704595929938,0.1745505575118603,0.4879654389095698,0.0,CCOS(=O)(=O)c1cc(C(C)(C)C)cc2cc(C(C)(C)C)ccc12,3,1.667151488,CCOS(=O)(=O)c1cc(C(C)(C)C)cc2cc(C(C)(C)C)ccc12
3353,0.5740438620699118,0.7051363929333019,0.0129456244185355,0.315705187226968,0.3198848875664945,0.0243535917590549,0.0038200895574325,0.050062316464592,0.3527104769359503,0.2689491290573939,9.134120781371808e-05,1.0,0.5755260367951167,0.3638131597906784,0.1126143759605741,0.9823749547731104,0.0,0.4961213619450216,0.0117454787090749,0.0858951583658691,0.853239264522159,0.0063445084526332,0.0195297559820968,,,0.0099345612458998,0.0347566826136928,0.4882142724413736,0.1507504889755684,OCCN1CCOCC1,3,1.3774883830000002,OCCN1CCOCC1
1698,0.5751776120275769,0.9378652927553914,0.019671806647004,0.0212423075029757,0.4543898009038231,0.0335766908642588,0.1429066548523496,0.0180369844099845,0.349025620801275,0.4693096594032299,0.0506149986523966,0.8710441573043418,0.6861670797226795,0.358469218637217,0.1789036319528816,0.8269888215168492,0.006668792743928,0.4479276663410562,0.0328981160539501,0.1582711632386369,0.8557342970311965,0.0166750357136659,0.0460181644558889,0.0716642981538212,0.0217606316467063,0.0040557676451471,0.1748346637019716,0.4879925615151437,0.0707185603571269,CCOP(=S)(OCC)Oc1cc(C)n(CC)c(=O)c1,3,1.635358598,CCOP(=S)(OCC)Oc1cc(C)n(CC)c(=O)c1
5153,0.4401945811186156,0.7033563957537003,0.0153170094419921,0.288935222570803,0.3649795391234136,0.0360730931208359,0.0059400269303563,0.0381102884387411,0.3524240717814892,0.2928916275091989,0.0484803835295788,1.0,0.4904793461839067,0.361909468996708,0.0983189638066513,0.9728201116875288,0.0,0.4945756195825129,0.0138970205276485,0.0289035036829259,0.8534050687365179,0.0,0.0187274599756711,0.0194140102445657,,0.0,0.0347683965244586,0.488189057469421,0.0,CCCCOCCOCC(C)O,2,1.666,CCCCOCCOCC(C)O
12773,0.5956303977831994,0.936618759154515,0.0193630119361032,0.2605735289782176,0.3741994130598141,0.0126340903972739,0.0660271748804948,0.0155330498985182,0.3524658694710768,0.353762197549765,0.0477382879369879,1.0,0.6545218376676871,0.359438964467308,0.1725607826017938,0.960656674284162,0.0055595223406923,0.573114671469539,0.0175679316104236,0.0,0.7152366559422051,0.0176865462444915,0.0248372683415153,0.0379734386122595,0.0145070877644708,0.011477767341847,0.2040017830699457,0.4883121851829699,0.2076035371259015,CCC(O)(CC)c1[nH]ncc1Cl,1,2.902763223,CCC(O)(CC)c1[nH]ncc1Cl
2363,0.4394250203735437,0.9381341273332896,0.008008867950672,0.2393373730434263,0.5296103508851008,0.0126340903972739,0.0098712337968345,0.0113950958760366,0.3528056504820223,0.2645121260462826,0.1738749065189028,1.0,0.4018978873980823,0.3588626878933489,0.1160503757608166,0.9579481627422408,0.0,0.6552293090647208,0.0072663924857671,0.0,0.7113030824704708,0.0858063227990809,0.0058851343065251,0.3373073747826668,0.101536975385607,0.0856766592711296,0.0347353768974354,0.4883121306080936,0.0,CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C,2,2.413500935,CC(C)CCCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C
7199,0.5736075775884524,0.7266156504561438,0.0262871394920722,0.2919996261645218,0.3515487003319639,0.0363584774466237,0.0059782674800854,0.0233380551130694,0.3472404685542724,0.4205490994915093,0.048388711874624,1.0,0.6093178434137029,0.3618495682553371,0.1390297096991824,0.9724463188397724,0.0119220905913562,0.5503426206396852,0.0238501463694976,0.0280895348853616,0.855824305815094,0.0,0.0234182943062199,0.0276797269807246,0.0239506741958061,0.0,0.0348430718677425,0.4879123672306433,0.1105875573941717,CCCC(=O)NC(C)C(=O)O,2,1.803962133,CCCC(=O)NC(C)C(=O)O
5074,0.5799019542558088,0.7107033488264283,0.0215166570993091,0.3452472369257767,0.3385720945021622,0.0,0.0092838519841267,0.0118420849060632,0.3417851626158448,0.3389534794070461,9.134120781371808e-05,1.0,0.6778352537054728,0.3586571245615333,0.2179518565899255,0.957224070289962,0.0,0.5412097165044132,0.0195219195057559,0.0542193706370654,0.858555897455101,0.0063445084526332,0.0251237291564825,0.0392661070671372,,0.0054076901935295,0.0348997621837298,0.4858983958961727,0.3658420653900653,O=NCNc1cccnc1,0,4.137170479,O=NCNc1cccnc1
991,0.5746719640239644,0.7098798871475562,0.0198539163483045,0.326972277604977,0.2930087862351803,0.0235816948864559,0.0060625675924674,0.0190579017313425,0.3472862255560932,0.4006439523909377,0.0197823962175663,1.0,0.6268826664308753,0.3616027095331469,0.1457362512430958,0.971662237701912,0.0,0.4059359951785045,0.0180133259100949,0.0249872344322208,0.8565142835633508,0.0,0.0173646043079087,0.0258174941318504,0.0072535438822354,0.0,0.0348405889085385,0.4879504859058691,0.1315433529293631,COC(=O)CC(C)=N,2,1.815683381,COC(=O)CC(C)=N
12057,0.5736075926371587,0.7105344317325577,0.0366990637186009,0.2753091645220305,0.4757990253308966,0.0599401723330797,0.0072846555193284,0.0360511346700686,0.3471838472004999,0.4061127765165682,0.1060693573736549,1.0,0.5562728797372166,0.3607653762045468,0.1325677691506796,0.96728053950517,0.0179088019548725,0.4123589947257436,0.0332968157899462,0.0286317194552897,0.8566783810859784,0.0,0.0360392644419526,0.1274165715489177,0.034429473411938,0.0,0.034863249622058,0.487863605034797,0.0565658306891601,CCCCC(CC)CNC(=O)CC(C)OC(=O)CCC(=O)O,3,1.4988320309999998,CCCCC(CC)CNC(=O)CC(C)OC(=O)CCC(=O)O
2351,0.5741333056332152,0.9363792038998894,0.049094400126685,0.115379587496743,0.507193078355603,0.0727169548932475,0.1358802773622788,0.0617978418729623,0.3468508766309431,0.4376683732052606,0.0620216568005238,1.0,0.7370373380433699,0.3586585709829307,0.2479397222776101,0.8450691471445239,0.051490827283814,0.5215688297006171,0.0637739983118118,0.0207670701090875,0.8561873294062989,0.1382393032207962,0.0621372312114669,0.0807997882543429,0.1719108080460279,0.1505811749279006,0.1745175780560689,0.4878636935887307,0.1068175055386105,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)O,3,1.380702937,CC1(C)SC2C(NC(=O)C(C(=O)O)c3ccsc3)C(=O)N2C1C(=O)O
3758,0.5744233118580142,0.7268090752879607,0.0343593499475444,0.3387404852542389,0.2945034665647073,0.0371303743192227,0.0005099656314371,0.0350449725192023,0.3473372444799532,0.3972104927980105,9.134120781371808e-05,1.0,0.6938842844718048,0.3666400976497097,0.131604864473371,0.9957862710219484,0.0193482208402328,0.5580335290553791,0.0311740090874804,0.0,0.8556533554948101,0.0,0.0293445642963905,0.0129087470659252,,0.0,0.034808086172228,0.4880061409613201,0.2925208737871251,NC(=O)N(CO)CO,3,1.079571935,NC(=O)N(CO)CO
7751,0.4395929116778561,0.936540821171426,0.016017735901344,0.2653906829419959,0.5185534121598703,0.0252681807945478,0.0120175557594026,0.0103867997195363,0.3524263304056991,0.3465345904611165,0.1262279597897285,1.0,0.4475470879252716,0.3566096103452341,0.1536353225312668,0.946890141094854,0.0,0.5897509030529078,0.0145327849715342,0.0767670325442437,0.7124233383884102,0.0284660665433269,0.0118832152884989,0.242652853672113,0.1570673134415727,0.0090689721554932,0.0347447086765915,0.488260746104161,0.0,CCc1ccc(C(C)(C)C)c(O)c1Cc1c(CC)ccc(C(C)(C)C)c1O,3,1.566509378,CCc1ccc(C(C)(C)C)c(O)c1Cc1c(CC)ccc(C(C)(C)C)c1O
4636,0.111221117844823,0.7051351207926374,0.0,0.0376551279457622,0.3345352372290951,0.0,0.1416401606431442,0.0175089963668755,0.3524258177424204,0.205682565610219,0.0307410671113289,1.0,0.5802903161838923,0.3637787379258385,0.1713310580204778,0.8323166076192726,0.0,0.6767867354855154,0.0321438192561196,0.0,0.2873287504309879,0.0,0.0264300240460369,,,0.0,0.1747489867923099,0.796217372481975,0.0,CCSP(SCC)SCC,1,2.7809174210000003,CCSP(SCC)SCC
5682,0.4423045526088609,0.7281462362562263,0.0104119242265286,0.3579426401357305,0.269368765127937,0.0235816948864559,0.0091104461724174,0.013284044807376,0.3470684344446922,0.4117082964525603,0.0103079165089854,1.0,0.5453926297511543,0.3588629971694824,0.1524673386776728,0.9578432517533948,0.0,0.4093697367339217,0.0094466694204486,0.0243809785274503,0.8565198643867298,0.0,0.0116934495673029,,0.0145070877644708,0.0,0.0348405810513435,0.4879505767082123,0.0,C=C(C)C(=O)OC,3,1.104422742,C=C(C)C(=O)OC
1357,0.5737014252807289,0.7441358900975683,0.0151744888061917,0.296792813044948,0.4001875739209848,0.0235816948864559,0.0660272721866864,0.0133465268276579,0.3490118881522971,0.4637802998151116,0.0205244918101572,1.0,0.6590524354643752,0.3569783506069403,0.2135125650997941,0.9485960807238306,0.006048062309157,0.4641917811067385,0.0137677125051633,0.0308318529378149,0.8566162311642133,0.0181055276248427,0.0243755981171102,0.0763051707370843,0.0628104440521866,0.0045344860777466,0.2040017838745873,0.4879540014204732,0.0824985104601458,CNC(=O)Oc1cc(C)c(C)cc1Cl,0,3.8526101,CNC(=O)Oc1cc(C)c(C)cc1Cl
4223,0.5770647116341501,0.760695727008786,0.0514539084304914,0.3158109806814472,0.4984170866200899,0.0363584774466237,0.010930036750764,0.036961949297961,0.3472387030677322,0.4693579055854104,0.0192231771562905,1.0,0.6996496244145555,0.3572460556897147,0.2569423517095948,0.95005073112993,0.011443094656811,0.4836640235227862,0.0466837880066808,0.0816021877400204,0.8560224608576782,0.0510083476768732,0.0576329500568076,0.1842671626435315,0.0665032338957599,0.02028441832233,0.0348489116234719,0.4879007335007674,0.2704009000060739,O=C(CCn1cnc2c(=O)nc[nH]c21)Nc1ccc(C(=O)O)cc1,2,2.037824751,O=C(CCn1cnc2c(=O)nc[nH]c21)Nc1ccc(C(=O)O)cc1
6254,0.3468797728873873,0.9349711595750608,0.0,0.2234381370483847,0.3139881084007939,0.0,0.6409257504295343,0.014250348256055,0.3524243090896987,0.3000557562760664,0.04302958436231,1.0,0.6238876196633023,0.3616953351820592,0.2341170430192872,0.4916857250468406,0.0037644165305748,0.7281868347267557,0.0,0.0448082978526312,0.570654869068209,0.0,0.0223367168600889,,,0.0,0.2040281777553105,0.7928550917747954,0.0,[SiH3]CCCCC(Cl)(Cl)Cl,2,1.943781904,[SiH3]CCCCC(Cl)(Cl)Cl
11474,0.3457936721367993,0.7033420263260504,0.0,0.2609126523966698,0.204328640270571,0.0,0.0663040842440789,0.010895495617025,0.3521601520351289,0.292138664468052,0.0072276769817108,1.0,0.6084031161797225,0.364095478688661,0.335292607548218,0.982057408405844,0.0048004116184471,0.7378141733799487,0.0,0.0,0.4292016826987438,0.0,0.0165387673265194,0.0129087470659252,,0.0,0.2040224676030496,0.7963344849279095,0.0,ClCC(Cl)Cl,2,2.202446649,ClCC(Cl)Cl
12294,0.5751577404952679,0.7296458381787976,0.0051901264870642,0.284603057287864,0.46556638157535,0.0230189902985977,0.0660274361237063,0.0062329837249247,0.3525881391347524,0.4491814219306746,0.0576701923631538,1.0,0.5506321283636826,0.3572456064406393,0.1941871983645625,0.9499055735239412,0.0,0.5083842248772934,0.0047089671521703,0.075050565297754,0.8534778794780329,0.017900188080396,0.0199235964476452,0.1674243225503947,0.0366313342828796,0.0130272794573251,0.2040017860743516,0.4882403251229246,0.069294393820864,CCC(C)OC(C[n+]1ccccc1)c1cccc(Cl)c1,1,3.065675301,CCC(C)OC(C[n+]1ccccc1)c1cccc(Cl)c1
1492,0.4426619067900748,0.7083768554152199,0.0368415843544013,0.3216371836427062,0.3937831783742761,0.0724315705674597,0.0085818697613355,0.0491705551148871,0.3472569022695899,0.435020237305921,9.134120781371808e-05,1.0,0.5947473808084303,0.3593520825784924,0.1764063081929579,0.9601313354639645,0.0118500928581839,0.4170373703477392,0.0334261238124315,0.053162224019951,0.8566002338974928,0.0,0.0358122541255105,0.047215343115433,0.0048356959214902,0.0,0.0348634034735222,0.4878636053066113,0.0,O=C(O)C=CC(=O)OCCOCCO,2,1.85822251,O=C(O)C=CC(=O)OCCOCCO
765,0.4400621782743465,0.7342221754698086,0.019671806647004,0.2589763068659294,0.4237541231138103,0.0369876821563288,0.0082288564435473,0.0360852126161127,0.3524268791714917,0.3184932123177457,0.0771783708415913,1.0,0.476946561960382,0.3599032534692235,0.1087559103330196,0.9630115104373324,0.0060587090966886,0.4980554164473836,0.0178480989924749,0.0,0.853358746253521,0.01366484520812,0.0181079995245401,0.1302003498740579,0.0556857392195269,0.0148095695149779,0.0347631384524148,0.4882069922424629,0.0,CC1CCC(C(C)C)C(OCC(O)CO)C1,3,1.607501218,CC1CCC(C(C)C)C(OCC(O)CO)C1
12665,0.5742311364461987,0.7267651549154359,0.0049367564678635,0.2685404310236522,0.3993984594613204,0.011719501361781,0.1358647025049661,0.0314945833363932,0.3490432193817521,0.332834434963716,0.0095658209163945,1.0,0.5942573175723644,0.3572391367905244,0.1895407886778095,0.8452705743384671,0.0,0.3750858937672924,0.0160054596720604,0.0897532407609915,0.8535872706034294,0.0103605389184842,0.0186387296898246,0.1053592133340531,0.0140064392381388,0.0060459814369954,0.1745121561611037,0.488221237306971,0.088487327337475,COc1ccc(CC(=S)N(C)C)cc1,0,3.978375596,COc1ccc(CC(=S)N(C)C)cc1
9550,0.4425681287537635,0.7685989480160631,0.0295334428630812,0.2957771984541018,0.4387254445182853,0.0489925678438977,0.0660273792568012,0.0224553625521826,0.3468508365623514,0.4351307140100378,9.134120781371808e-05,1.0,0.6392106298984782,0.355776758827962,0.3186596075746751,0.9427644557993384,0.0118500928581839,0.5760229420916123,0.02679549577055,0.0690996457593082,0.8558374659113837,0.0243376198443245,0.0287241401641079,0.1778431625558453,0.1497828308285119,0.0097704595929938,0.2040017851452952,0.4878636937678194,0.0,O=C(O)c1cccc2c(Cl)ccc(C(=O)O)c12,2,1.854977139,O=C(O)c1cccc2c(Cl)ccc(C(=O)O)c12
7445,0.573604428131304,0.9349823511884094,0.0359983372592489,0.2704745686886828,0.5542659375633756,0.0707450846593678,0.0117032103899797,0.0371850344221824,0.3488756128025733,0.4309832747128596,0.0886045891416749,1.0,0.5593942668915434,0.3567506539252714,0.1843800824740781,0.947624304911814,0.0292086899101674,0.4132636553661019,0.0326610513460605,0.0764274382047323,0.8572012449984089,0.0242925142847023,0.0435046592030188,0.2671721900680694,0.2467789557730278,0.0099729615734309,0.0348766424785081,0.4878635158458269,0.0380245830344366,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1C=CC(=O)OC(C)(C)C,2,2.714054332,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1C=CC(=O)OC(C)(C)C
432,0.5762712077697507,0.7556053191791494,0.0111443219382806,0.1150909042825399,0.3618698818159496,0.0,0.1357580239134557,0.0116081077334299,0.3526653885571943,0.3747444103259628,9.134120781371808e-05,1.0,0.6298631160117154,0.3569125780521668,0.2541048579461193,0.8479448067353311,0.0,0.5139009733082021,0.0202546649665056,0.0543952754805582,0.716576631449589,0.0365399632033115,0.0198344733048619,0.0716843065406138,0.0345428495674741,0.0327350975000441,0.1745136274344615,0.5351546277725238,0.2234491981329643,C/N=c1\[nH]sc2ccccc12,2,2.455037943,CN=c1[nH]sc2ccccc12
10686,0.5740475282912836,0.7287813084055381,0.0116946099487321,0.2906375872307075,0.5597218149410683,0.0235816948864559,0.0660651767716585,0.037895662698422,0.349100877089096,0.3983381313674958,0.1713740715548604,1.0,0.5082113367912647,0.3572285439774756,0.1399632145962122,0.9499923215456656,0.0,0.4106128595275197,0.0106104416228156,0.1335915457694328,0.8565199537404529,0.0094099417609976,0.0312299933868004,0.1480479990702314,0.0140064392381388,0.0060459814369954,0.2040105877696751,0.4879539667623589,0.0392178566455834,CCCCCCCCCCCCCCCCCCOC(=O)Cc1ccc(N(CCCl)CCCl)cc1,1,3.422137419,CCCCCCCCCCCCCCCCCCOC(=O)Cc1ccc(N(CCCl)CCCl)cc1
9785,0.9958078142315404,0.7130356267572042,0.0115204180605316,0.3361890177086692,0.3717943699004465,0.0335868985169236,0.0106881106147989,0.0127812991995425,0.3490298072545787,0.4031495992654059,9.134120781371808e-05,1.0,0.7190495051444741,0.3574425599237001,0.2434312769183853,0.9510432939640168,0.0182625739311464,0.5592735936131732,0.0104523984842226,0.024880933399369,0.9952669928697356,0.0125062767852494,0.0238740842769508,0.0953070480613632,0.0140064392381388,0.0060459814369954,0.0608377533193037,0.4132079034928972,0.1038648701567002,O=C(CF)Nc1ccc(F)cc1,0,4.932336758,O=C(CF)Nc1ccc(F)cc1
1295,0.4397535495138163,0.937763993504408,0.024026603852016,0.2435481556831332,0.5385495641752421,0.0379022711918217,0.0111033243517675,0.0335517469604203,0.3490725971113355,0.3062935461951363,0.1619811408124982,1.0,0.4536523464550955,0.3573486275140146,0.1347243989763238,0.9505368213536656,0.0176769405340696,0.596512461759587,0.0217991774573013,0.0280895348853616,0.7122353178384692,0.0725310766802162,0.0172581852624586,0.3146107443176008,0.1120780122089366,0.0706804762077835,0.0347539507790822,0.4882607846318335,0.0,C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CCCC(C)(C)O)CC(O)CC1O,0,5.827375527,C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CCCC(C)(C)O)CC(O)CC1O
10740,0.4422541033290161,0.7069631744449961,0.0147667214315406,0.3006174629902794,0.4571758178609632,0.0244962839219488,0.0089503886190108,0.0112589689847476,0.3473330410864977,0.3933472386434982,0.1429506324291177,1.0,0.4382598425094776,0.3591371986324101,0.1107966240706933,0.9592939941607144,0.0059250464290919,0.5803163084265914,0.013397747885275,0.0280895348853616,0.8556541720338752,0.0,0.0112374275954221,0.0303714376059328,,0.0,0.0348385873254388,0.4879529012811795,0.0,CCCCCCCCC=CCCCCCCCC(=O)O,3,1.450925828,CCCCCCCCC=CCCCCCCCC(=O)O
7177,0.5815807544157556,0.7407535251046983,0.0254953581820701,0.2909006986492685,0.4241796012621492,0.0239002950862021,0.0660244662468967,0.0247866687408943,0.347328514411893,0.4283562123328381,0.0097486974477096,1.0,0.7095123256807219,0.3572392202673377,0.2080142444255289,0.9500144282150504,0.0048868076169572,0.3755313647026244,0.0231317684668019,0.1604035390936951,0.9952010802741996,0.011912857576339,0.0366672772943003,0.1035684390217323,0.0239506741958061,0.0052359735152472,0.2040017837636616,0.4852873613872427,0.1564772902476842,COc1ccc([N+](=O)[O-])cc1CNCCCl,0,3.941436891,COc1ccc([N+](=O)[O-])cc1CNCCCl
3350,0.4422525120203453,0.7069581746031754,0.0147667214315406,0.3030017298047934,0.3126549543831511,0.0244962839219488,0.0066970657279745,0.0112589689847476,0.3473372024412633,0.3931802909921093,0.0576803150518898,1.0,0.4928210976876827,0.3612510510748559,0.1117964503739083,0.9695737351159744,0.0059250464290919,0.5803311782586866,0.013397747885275,0.0280895348853616,0.8556536253559355,0.0,0.0112230983530143,0.0247752386431558,,0.0,0.0348385358638276,0.4879530577530696,0.0,CCCCCCC(=O)O,3,1.228923747,CCCCCCC(=O)O
2225,0.9956565840981656,0.9379393493761966,0.0234842336546645,0.2565313002121682,0.5322159613939245,0.0461635487443613,0.0662908703513994,0.0060968568336358,0.3253550601825273,0.4138665715756586,0.0295314241124171,1.0,0.6727801207008185,0.3572243245437331,0.2700770408999025,0.9498963511697894,0.0236318734061522,0.4158408493736896,0.0213070885939548,0.024338748829441,0.995193677157266,0.1498856321251122,0.042422349096374,0.2533910206982053,0.1367885210632835,0.1676386083568824,0.2040149959798625,0.4132595006674635,0.0375685274469335,CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c1ccc(F)c(Oc2ccccc2)c1,1,3.206420065,CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c1ccc(F)c(Oc2ccccc2)c1
1819,0.577779283985252,0.937857546670311,0.0306221421643342,0.0157236125227152,0.3992044003284138,0.0335750771910778,0.1437060911765433,0.0246879744368613,0.3490105127893402,0.5339585753088175,0.0085801761209257,0.8952076397722214,0.8793776854778059,0.3637200245461325,0.2454023438713218,0.8235003674877567,0.0113647084255841,0.4947965598547826,0.0519207629173326,0.0622072743309023,0.858075370627678,0.0125062767852494,0.0577210688926399,0.0149057371868254,0.0072535438822354,0.0055402816351179,0.1749161505517623,0.4868496147098238,0.1787753113293187,COP(=S)(OC)SCc1nc(=O)o[nH]1,0,4.408655400000002,COP(=S)(OC)SCc1nc(=O)o[nH]1
7856,0.4401949727229968,0.7033555578876008,0.0153170094419921,0.2954122554615365,0.3318543912398896,0.0360730931208359,0.0055332522551113,0.0381102884387411,0.3524240742948679,0.2922374876640026,0.0295314241124171,1.0,0.5066633932679988,0.3622414696350289,0.0991380878824326,0.9743416399972644,0.0,0.4943500687797832,0.0138970205276485,0.0,0.8534756654580683,0.0,0.0185964187789148,0.0140969758704467,,0.0,0.0347683924761244,0.48818903986537,0.0,CC(C)OCCOCCO,3,1.121,CC(C)OCCOCCO
5286,0.5761635726043439,0.7514829316149315,0.017826956194699,0.3339766859322566,0.4792133301462299,0.0118621935246749,0.0113312197569975,0.0232939717985347,0.3491764275082418,0.4079809902999698,9.134120781371808e-05,1.0,0.5809255692045243,0.3570716937572369,0.2934795978351457,0.9491985230677124,0.0,0.5284971503418375,0.0161742784791939,0.024338748829441,0.8556572581858481,0.0631790477892089,0.0273124533304585,0.2327114250033264,0.0877174165677959,0.0273941588586648,0.0348051584780942,0.4880206821140592,0.1913373838564171,O=C1N=C2c3ccccc3N=CN2/C1=C/c1ccccc1,1,2.925,O=C1N=C2c3ccccc3N=CN2C1=Cc1ccccc1
12373,0.5749628929852977,0.758811107587034,0.0648508481957283,0.2628451603432882,0.5843561359902537,0.1069608699430977,0.0104485104665239,0.0810651780978435,0.3471170173093333,0.4644930433909943,0.1054088107472828,1.0,0.5916667300246884,0.3580190500975677,0.1760532135486943,0.953789302598291,0.0535010397019835,0.3804891014150181,0.0588387421202923,0.1368586327886394,0.8568961294431761,0.0164348911815596,0.0670258533612208,0.314195305536375,0.3319391814822758,0.0048095487821559,0.0348756047669251,0.4878891601536532,0.0581688374402528,COC1=C2CC(C)CC(OC)C(O)C(C)C=C(C)C(OC(N)=O)C(OC)C=CC=C(C)C(=O)N=C(CC1=O)C2=O,2,2.35074717,COC1=C2CC(C)CC(OC)C(O)C(C)C=C(C)C(OC(N)=O)C(OC)C=CC=C(C)C(=O)N=C(CC1=O)C2=O
4231,0.5736089654208871,0.7410535434359101,0.0219323422870603,0.3208970380870064,0.4038971908551829,0.0354438884111308,0.0111519135975931,0.0192555244258924,0.3488572006498637,0.419849150025783,0.0095658209163945,1.0,0.6360034061251406,0.3570592759655285,0.2439643156634239,0.9491340662468912,0.0059250464290919,0.409809718842851,0.0198990679046712,0.024880933399369,0.856579165042767,0.035789035019751,0.0245859056604243,0.1306095214473033,0.0610292439899824,0.0202701307879161,0.0348451153777279,0.4879096364074536,0.0905847644797078,COC(=O)c1ccc2c(c1)NC(=O)C2,2,1.841965497,COC(=O)c1ccc2c(c1)NC(=O)C2
12989,0.5736092589874928,0.7521457524779366,0.0292404837783804,0.3304269789970891,0.436783446937468,0.0588828911346929,0.0107016274585163,0.0255512165515932,0.3472787659847192,0.4670421708639726,0.0103079165089854,1.0,0.6525627177199452,0.3574375166232981,0.2313088552946375,0.9508634332424942,0.006048062309157,0.4217232529949182,0.0265296959465526,0.0,0.8567325398607365,0.0305583032697751,0.0383073339382182,0.1068481556039229,0.0517037519942984,0.0121447317487623,0.0348516976595492,0.4879037878944241,0.0723387587839567,CC(=O)CNC(=O)Oc1cccc2c1OCO2,2,2.375134824,CC(=O)CNC(=O)Oc1cccc2c1OCO2
621,0.5741486486366256,0.9363852634458448,0.0264613313802727,0.2687137195188327,0.5060566707002303,0.0480779788084048,0.0114605970136998,0.02982876763785,0.3488940880934972,0.3935280334131102,0.0287893285198262,1.0,0.5762504749367364,0.3570119193685127,0.2310541736717919,0.9488543518514048,0.0055595223406923,0.3962119099114721,0.0240081895080907,0.0551706017672559,0.8558752705637487,0.0423410318079782,0.0313911706642899,0.2292890219246211,0.074023142222144,0.0137655952637177,0.0348207908041374,0.4879711632391148,0.0532384469240375,CN1C(=O)C(C)(C)Oc2cc(C(=O)C=Cc3ccc(O)cc3)ccc21,2,1.984044853,CN1C(=O)C(C)(C)Oc2cc(C(=O)C=Cc3ccc(O)cc3)ccc21
7975,0.9965231502279016,0.9361505425918748,0.0099962390387774,0.2754059516530604,0.4460192104222779,0.032587057488373,0.0109499273162152,0.0113830515021357,0.3534098747573676,0.4646948784972425,0.009205005846731,1.0,0.6493562355770981,0.357249834055369,0.2759295931775888,0.9501038919287416,0.0116527067245972,0.5316854963574336,0.0090695210215333,0.1057454873812525,0.9966167774430936,0.015187781574879,0.0303144909501304,0.1262815279565652,0.0140064392381388,0.011453671630525,0.0608763117079158,0.41318858825908,0.1407957013983401,FC(F)(F)c1cccc(/N=C/c2cccnc2)c1,2,2.495,FC(F)(F)c1cccc(N=Cc2cccnc2)c1
8468,0.996523131999932,0.9361809608724896,0.0260416872859716,0.2749743970212738,0.4243271943530917,0.044449251013048,0.0100891669453163,0.0176882807064909,0.3252467900026794,0.468532125008009,0.009205005846731,1.0,0.7892602161227636,0.3579695948190091,0.2829698064059918,0.9537101332450016,0.0230382900173263,0.5097581758458276,0.0236274492196619,0.0542193706370654,0.9966170133107354,0.0078926759647591,0.041623140528181,0.0780530153352508,0.0345428495674741,0.0046831970833925,0.0608763106524068,0.4131885004867047,0.2221709915640445,N#CCNC(=O)c1cnccc1C(F)(F)F,2,2.237597185,N#CCNC(=O)c1cnccc1C(F)(F)F
10730,0.5742294450154535,0.725064480958005,0.0012826857222035,0.0854108468015829,0.3203385613453064,0.0,0.1405031161255215,0.0370031470242244,0.3530657701927166,0.2460783990991628,0.0090066018551187,1.0,0.6238876196633023,0.3626619727404099,0.1932482240654021,0.8291580316813222,0.0,0.5337470039777548,0.0284262136096693,0.0767662601210404,0.7120085507479269,0.0051802694592421,0.0265000730814555,0.0258174941318504,,0.1154291707717427,0.175730478039165,0.535540111154221,0.1395165729158984,CN(C)C1CSSSC1,1,2.968485343,CN(C)C1CSSSC1
8865,0.5742584529192627,0.7434597967448854,0.0158989687048437,0.2885825594562207,0.4504196661642211,0.0237243870493498,0.011126600521257,0.047359231250757,0.3489071637613313,0.3774069115487783,0.0383550131047673,1.0,0.5922119302685604,0.3570826829381137,0.2039013717241797,0.9492136937976644,0.0,0.5118900850236014,0.0144250282861299,0.1588041085149905,0.8558338161080912,0.080799050527182,0.0255300682674787,0.1607426954739741,0.0712755096284107,0.0731925962380823,0.0348148772553101,0.4879708767844649,0.1442325662566288,CC1CN1C(=O)c1cccc(C(=O)N2CC2C)c1,2,2.298007689,CC1CN1C(=O)c1cccc(C(=O)N2CC2C)c1
3170,0.5739729897555754,0.5104469559172412,0.0301272788455828,0.3196097272610354,0.3315946112636264,0.0,0.0037867687191552,0.0397585534745288,0.352425422756789,0.2261314048762284,9.134120781371808e-05,1.0,0.5015427226781682,0.3638459914061656,0.0779845055730046,0.9828325559972954,0.0,0.6572273498369298,0.0273342791975718,0.1717903167317382,0.5699795813861043,0.0,0.0243556220914855,,,0.0,0.0174822967791167,0.5356406415943233,0.4584493610173058,NCCNCCNCCN,2,1.76712023,NCCNCCNCCN
11234,0.5762263358033841,0.7457590802851248,0.0158752152655436,0.2858901502046324,0.5322602269878434,0.011719501361781,0.0660861363456521,0.0513074151110747,0.3524378110638581,0.3556676580697994,0.0205244918101572,1.0,0.6136566155530536,0.3574381529698509,0.2011377190893736,0.950766688583201,0.0,0.3778290780495963,0.014403476949049,0.1680395306758176,0.8535904062380382,0.034062278533337,0.0466284395405694,0.2403343082803488,0.0629369717394939,0.0221647215388346,0.2040106130353878,0.4882209823419906,0.1857840380762999,COc1ccccc1N1CCN(/C(=N/CC(C)C)Nc2ccc(Cl)c(Cl)c2)CC1,1,2.9399174230000003,COc1ccccc1N1CCN(C(=NCC(C)C)Nc2ccc(Cl)c(Cl)c2)CC1
8474,0.4420993080186297,0.9371959574693612,0.0227755893822126,0.0302235672362924,0.2082782778593159,0.035508052294682,0.1358196038635881,0.0166933010866537,0.3484405098988512,0.4296356356465485,9.134120781371808e-05,0.8335568574857062,0.6568006090729646,0.3674385137671702,0.1480558774505914,0.8677065716127087,0.0075394442534882,0.5726677023844571,0.0241877839837646,0.0291569930313105,0.8536859359962994,0.0,0.0228430957525257,,,0.0,0.1650843627850943,0.4881294271813396,0.0,CP(=O)(O)O,2,1.655420753,CP(=O)(O)O
8380,0.4486072002986894,0.7648874603443818,0.3079950117777471,0.2578204953967989,0.7874387910104067,0.5633887101581887,0.0131976412206561,0.2271771186529721,0.3488886299833837,0.5236635179070499,0.045400550905383,1.0,0.6040596504267643,0.3572225395897717,0.2826984626585032,0.9497651275445672,0.3227150827986806,0.41800195363506,0.2794418203696054,0.0,0.8598929325259209,0.1816644099818174,0.2807370023342304,0.0,0.0,0.0510450667415029,0.0352132737826412,0.4878579127044805,0.0,O=C(OCC1OC(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)C(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)C(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)C1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1,2,2.876648467,O=C(OCC1OC(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)C(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)C(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)C1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1
4419,0.5749400605572188,0.9361537626204072,0.0048932084958134,0.2412084939442274,0.4449410708263632,0.0,0.0666289052093963,0.009123545177552,0.3528602048532713,0.3907959497216769,0.0056875572180734,1.0,0.4877382663668489,0.3574364127786952,0.5997946265576635,0.9502865504201942,0.0037644165305748,0.5604671076845649,0.0044395754386595,0.0,0.7173668502201962,0.0185823582619016,0.0582375489052875,,0.1510889036489713,0.0034008645583099,0.2040752918123508,0.5353707342175736,0.0692852686268857,ClC(=Nc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)C(Cl)(Cl)Cl,2,2.63263138,ClC(=Nc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)C(Cl)(Cl)Cl
5186,0.4400423424904707,0.5228234944158086,0.00365407074566,0.4215649658407426,0.2363822512865371,0.011719501361781,0.0092524991155273,0.0072497633910528,0.3417748327893846,0.3252016623934594,9.134120781371808e-05,1.0,0.4924846045054522,0.3587427352482483,0.1426021339562097,0.9573232775237244,0.0,0.3695859131302199,0.0033153140209407,0.0,0.8533474932167759,0.0,0.0060978524863384,,,0.0,0.0347571297728127,0.4882213259404075,0.0,C=C/C=C/OC,2,1.675,C=CC=COC
2265,0.5772371231653655,0.9363813089932032,0.0446327124448227,0.1159543198877327,0.540201750869665,0.0594112875862039,0.135645531751074,0.0558142420498032,0.3471904317398227,0.4296607415303041,0.0635058479857055,1.0,0.766959090602805,0.3571151894225778,0.2745389071743283,0.8493474634282402,0.0396917525725229,0.4439647292371423,0.049582442844058,0.0451058189385285,0.8573420606701788,0.1717616636855399,0.0694873055463587,0.095341603264422,0.2741067457857214,0.1509421401740696,0.2040105910290769,0.4868961914152093,0.1316946354390657,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12,2,2.118644676,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O
7051,0.6024051764301352,0.7585255889968741,0.0158316672934935,0.2981316599502983,0.5338452890395989,0.0,0.0660276257360362,0.0314798062343212,0.3548159292229607,0.339062149819704,0.0758871788764607,1.0,0.5377248184438231,0.3569650566762281,0.1871308404106148,0.9487437336844114,0.0,0.5313261084660656,0.0143639661644007,0.0754854535284803,0.7400990129016844,0.0411241817327059,0.0337092793643677,0.2821376059903194,0.0678358146596844,0.0413910905767852,0.2040017895210413,0.5251143174272926,0.1808379078178288,Clc1ccc(N=Nc2ccc(NCCCN3CCCCC3)c3c2CCCC3)cc1,2,2.563841568,Clc1ccc(N=Nc2ccc(NCCCN3CCCCC3)c3c2CCCC3)cc1
10086,0.5749382658475615,0.7610315808311329,0.0330251984401908,0.2668624422471585,0.5132215958103729,0.0706023924964739,0.0099617371332617,0.04462018773663,0.3488888695729292,0.4304532373681842,0.0599066018296624,1.0,0.580681845636794,0.3581812212713535,0.1705980071793657,0.9546481797647254,0.0235981494225823,0.377578873166733,0.0299635423214381,0.0499103975295991,0.8569038675031709,0.0200628419829468,0.0450102481966758,0.1689633558587532,0.1997104411046825,0.0092917411603943,0.0348649529631175,0.4878635274107858,0.0482694940388406,CCCOC(=O)C1=C(C)N=C(C)C(C(=O)OCCC)C1C1=COCCO1,2,2.0187314,CCCOC(=O)C1=C(C)N=C(C)C(C(=O)OCCC)C1C1=COCCO1
11601,0.3450766454833978,0.752166210391468,0.0,0.2897285115029251,0.3578719450287365,0.0,0.066149969958503,6.257541731269304e-05,0.3526363165027295,0.3385615633498127,0.0087677967453481,1.0,0.5962632681890145,0.3572683418533962,0.4026973040188374,0.9497087067163478,0.0,0.6210565253195959,0.0,0.0902571508509057,0.6008594725143949,0.0181055276248427,0.0232268443989149,0.0912074114891395,0.0512502846513989,0.0045344860777466,0.2040281448970241,0.785714884676382,0.0,ClCc1c(Cl)cc(Cl)cc1Cl,2,1.87373352,ClCc1c(Cl)cc(Cl)cc1Cl
10799,0.9956566797387888,0.959864363730209,0.0450483976325738,0.2342288629949869,0.5737174775187132,0.083436615226478,0.0109301548775386,0.0573933914849288,0.3488771589998084,0.4241952817521365,0.0942755021861531,1.0,0.59502122751642,0.3575771914746485,0.2010665120481085,0.9515927958532868,0.0579660082768785,0.4239601168944847,0.0408721107738725,0.1274873078805243,0.9951931719722064,0.1159848693844862,0.0487127910014678,0.3030275516082115,0.1156903304416089,0.0801755458094263,0.060828802202696,0.4132593900002813,0.0346750053386682,CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COC(=O)c1ccncc1,2,2.145154163,CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COC(=O)c1ccncc1
10412,0.4422709787099199,0.9584052099227208,0.0104119242265286,0.2384293852546532,0.4385179843553307,0.0235816948864559,0.0095019711787779,0.0122672651412479,0.349088088394542,0.3906991880203618,0.0980790688502558,1.0,0.4577828898245734,0.3595223151351848,0.1259163056499501,0.961164861580701,0.0,0.4126120906514016,0.0094466694204486,0.0517788028056728,0.8565473553077484,0.1314387038410821,0.012531140320206,0.082751596900349,0.0287632497431238,0.1419756824315159,0.0348393053136074,0.4879543065263921,0.0,CC(C)CC(=O)OC1CC2CCC1(C)C2(C)C,3,1.678283414,CC(C)CC(=O)OC1CC2CCC1(C)C2(C)C
4085,0.5732477328666736,0.772771769191352,0.0238167818048654,0.2183207622621185,0.4252874201015629,0.0237243870493498,0.4201125887583834,0.0106615570069781,0.34685093131771,0.3984830213697598,9.134120781371808e-05,1.0,0.8725377813180039,0.3570628448451874,0.5497153323456005,0.8652740017586938,0.0104071145654529,0.5554895853753763,0.021608807313087,0.015618680184498,0.8558166142560947,0.0167837217366845,0.0460421142238722,,0.2077020656467969,0.0034008645583099,0.9999738152618288,0.4879715164794752,0.0684911354250258,Nc1c(I)c(C(=O)Cl)c(I)c(C(=O)Cl)c1I,2,2.335556694,Nc1c(I)c(C(=O)Cl)c(I)c(C(=O)Cl)c1I
12158,0.576519256901521,0.9363693842826156,0.0355391040994477,0.2679954115760706,0.4899858512047745,0.0354438884111308,0.0095347055353308,0.0338331769415759,0.3488710115762445,0.4480161291377458,0.0491308074672149,1.0,0.6403027322466593,0.3584701796204897,0.2037437636773892,0.9563959752685472,0.0228043335577468,0.4121636530355168,0.032244392162497,0.0520192371545402,0.8566656514976779,0.0276419261339603,0.0447358093997401,0.1075812481441206,0.0762575492363935,0.0078247811925409,0.0348497504568478,0.4879010002340005,0.1701793352947576,CCOC(=O)C(C)(C)NC(=O)c1cnc2cccc(C)n2c1=O,1,3.1035916510000003,CCOC(=O)C(C)(C)NC(=O)c1cnc2cccc(C)n2c1=O
3637,0.1422844058265222,0.7326007604542422,0.0,0.3410506449785214,0.3726149874709692,0.0,0.0116866327049264,6.257541731269304e-05,0.3468508420700091,0.3001239374257885,0.0205244918101572,1.0,0.3880177882618,0.3566521007483686,0.1858938743612131,0.94713937009634,0.0,0.5800164333166673,0.0,0.0,0.5892083117633967,0.0084593446035109,0.0,0.1017606829483459,0.0426752498792811,0.0060459814369954,0.0028904201781419,0.7848620150661298,0.0,C=C(C)c1cccc(C(=C)C)c1,3,1.4033777530000002,C=C(C)c1cccc(C(=C)C)c1
7292,0.576158402688322,0.7456740211697739,0.0107088422177794,0.1184603275381295,0.5060797474189864,0.011719501361781,0.1356454545350692,0.0157211767221745,0.354488807100346,0.3423714213649347,0.0361959159056642,1.0,0.6666303457869246,0.3572277330346062,0.2620044964808944,0.8493355607822487,0.0,0.4729515661771623,0.0188035416030602,0.1439202718323669,0.8533597827556362,0.0331033790843925,0.0392705298155198,0.2329415134744629,0.0556383660845314,0.0172057827582339,0.2040105865274424,0.4882402450634694,0.1047110550569368,Cc1ccc(SCOC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1,3,1.719705746,Cc1ccc(SCOC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
1351,0.5735176965054609,0.9378633533769368,0.0224826302975118,0.0208932247070312,0.4304212954174977,0.0459661554626285,0.1429084083820743,0.0260704494578574,0.3490682222296778,0.4299986422652931,0.0499645747147606,0.8838418795908283,0.6855459838695322,0.3592305282503582,0.1578380684438703,0.8270247131801985,0.0125181955231511,0.4150343082073804,0.0354483576085199,0.0597353566207408,0.8565851476365666,0.0,0.0444827465859532,0.0268512759476997,0.017271424783737,0.0,0.1748346402591697,0.4879274368463512,0.0707012390090218,CCNP(=S)(OC)OC(C)=CC(=O)OC(C)C,1,3.612234609,CCNP(=S)(OC)OC(C)=CC(=O)OC(C)C
9345,0.5957394149216892,0.9361834063484528,0.0238088639917654,0.1191740849860455,0.4454967472500962,0.0,0.1356642044394371,0.0277040499915701,0.3490479009219839,0.4480388036473142,0.06677327590623,1.0,0.635420074688229,0.3596164950381473,0.167171308499839,0.8490503903378704,0.0,0.520875900534579,0.0306891040031608,0.0508766358350572,0.8556892859731086,0.0142330332716634,0.0397135670262698,0.0210798956867775,0.0311069871115477,0.0024334605870882,0.1745026085272006,0.4880197354216408,0.287348620410998,CSc1nnc(C(C)(C)C)c(=O)n1N=CC(C)C,3,1.428759858,CSc1nnc(C(C)(C)C)c(=O)n1N=CC(C)C
3066,0.581584559318993,0.7400922386137561,0.0376808725430036,0.3372741548769341,0.3572010455893621,0.012180793724421,0.0107043516944977,0.0050394769050991,0.347340204126931,0.4305495433607615,9.134120781371808e-05,1.0,0.7175033863065343,0.3573938834442137,0.221986764822605,0.9509118256974513,0.0048868076169572,0.5244782953922904,0.0341876043892889,0.0530777646239325,0.9952007842767489,0.0154168328399009,0.0296474890238665,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.0349586024097754,0.4852883709155668,0.3134751119948021,Nc1ccc([N+](=O)[O-])cc1N,2,1.924781533,Nc1ccc([N+](=O)[O-])cc1N
6891,0.5737014066329416,0.7342942791494416,0.0151744888061917,0.2589781974332668,0.4128130055586051,0.0235816948864559,0.0082204137403911,0.01951693513527,0.3490023815498898,0.4587933187430235,0.0681714385393314,1.0,0.5164298071955897,0.3599032749871426,0.1175703742151632,0.963011788838608,0.0,0.4307077834428076,0.0137677125051633,0.0308318529378149,0.856552527862202,0.01366484520812,0.0185515955176826,0.0938997315900081,0.0624063800223332,0.0148095695149779,0.0348394075450279,0.4879539783040938,0.0770649488015434,CNC(=O)OC1CC(C)CCC1C(C)C,1,2.931093602,CNC(=O)OC1CC(C)CCC1C(C)C
1622,0.5769775808516642,0.9378613499125316,0.0247669193768681,0.0157229776809307,0.4874252504260427,0.0342466541008474,0.1437063355727545,0.0318231213099049,0.3252465211484267,0.3794100624492418,0.029998971518738,0.8859761861145483,0.7139880178074847,0.3574511176314912,0.2121361273261224,0.8235003929518011,0.0056513233957859,0.5012748568081891,0.0466083583268978,0.0535126528546587,0.8556775483062077,0.0051802694592421,0.0518111187845827,0.0970160141888664,0.0072535438822354,0.0069812980203296,0.1749161593843122,0.4880021670103863,0.1070569600240644,CCOP(=S)(OCC)SCC(=O)N(CCC#N)c1ccccc1,0,4.394979052,CCOP(=S)(OCC)SCC(=O)N(CCC#N)c1ccccc1
3479,0.5734054470843304,0.7514014919336923,0.0206021496862566,0.3286479012302154,0.3211559023684959,0.0,0.0109742292155012,6.257541731269304e-05,0.3542930050792214,0.3179705925838661,0.0103079165089854,1.0,0.5299655822266747,0.3571714919519194,0.1696892192780546,0.9497823696062871,0.0,0.6110374962623976,0.0186921930281424,0.0497618667987381,0.6010242976775764,0.0179449798006093,0.0115993154098898,0.0591963696329168,0.0345428495674741,0.0052359735152472,0.0174353948250437,0.5357255137459104,0.2425950826068299,Cc1c(N)cccc1N,2,1.84393008,Cc1c(N)cccc1N
12632,0.5747142847088733,0.9365912018194624,0.0191690255151527,0.2640827034884398,0.5374779548146326,0.0353011962482369,0.0660276561648454,0.0167971046359763,0.3491193552585152,0.4391655278181412,0.0669617955404196,1.0,0.571644732524497,0.3570366082925424,0.2210892375245201,0.9489511822267612,0.0055595223406923,0.3959134427188356,0.0173919290242632,0.100530920140328,0.8565635630943197,0.0292113241563668,0.0318242987626658,0.2673342229130804,0.0392764237184843,0.0174996530675205,0.2040017900353468,0.4879378478264038,0.0417401983348434,CCCC(C)(Oc1ccc(Cc2ccc(Cl)cc2)cc1)C(=O)OCc1cccnc1,3,1.627304395,CCCC(C)(Oc1ccc(Cc2ccc(Cl)cc2)cc1)C(=O)OCc1cccnc1
6022,0.4426445738322762,0.7082480069814451,0.0244779191987173,0.3215145236219764,0.4055425367077242,0.0588828911346929,0.0083360729175693,0.0388463308126635,0.3415545392971176,0.4159774353046636,9.134120781371808e-05,1.0,0.5744401558021798,0.3596637005762796,0.1775485739152804,0.9617328422035584,0.0118500928581839,0.4162866890068395,0.0222086528618379,0.053162224019951,0.8568615338445701,0.0,0.0311306356362707,0.0452008048815491,0.0018133859705588,0.0,0.0348611450915085,0.4878635273376677,0.0,C=CC(=O)OCCOCCOC(=O)C=C,1,2.932913924,C=CC(=O)OCCOCCOC(=O)C=C
1672,0.5764176110164121,0.7608738683574042,0.0264177834082226,0.319451312346755,0.494000396661113,0.0126340903972739,0.0109748453946593,0.0316349864037975,0.3527080707735664,0.3681991257197981,0.0097486974477096,1.0,0.5902398010261638,0.3573636307881793,0.245688546710056,0.950821431006982,0.0,0.4693838063540253,0.0239686787234424,0.0286317194552897,0.720470337761206,0.0796836442182955,0.0339769318435175,0.2386492184640346,0.0651384274614146,0.035901547664794,0.0347353487290742,0.4883119947355473,0.2310463423481261,OCCn1c(C=Cc2nc3ccccc3[nH]2)nc2ccccc21,2,2.121649751,OCCn1c(C=Cc2nc3ccccc3[nH]2)nc2ccccc21
5417,0.5751446283808421,0.7438235970408733,0.0206061085928066,0.228992970965298,0.3614837019612164,0.0109284999221816,0.2091794966886486,0.0051008047451051,0.3544958691563604,0.4039297657348665,9.134120781371808e-05,1.0,0.7486505402277234,0.3573895993784053,0.3172223862012858,0.9503842230922254,0.0,0.4121077850295276,0.0186957849176559,0.0195670613903706,0.85573781430885,0.0383171819804594,0.0251653414585484,0.0832281087273516,0.0406773778846502,0.0138395559296488,0.5908965420497558,0.4880124305652957,0.2153077951855383,Nc1nc2cc(Br)ccc2o1,2,2.328448922,Nc1nc2cc(Br)ccc2o1
8916,0.4422693130268826,0.7089828299682128,0.0104119242265286,0.2851290466823228,0.3507691524222135,0.0235816948864559,0.0069766933064445,0.0127756549743119,0.3490876975903316,0.3902688834969285,0.0504321221210816,1.0,0.4742502448818179,0.3609727027414006,0.1082736177748097,0.9681754001684448,0.0,0.4105503965102125,0.0094466694204486,0.0280895348853616,0.8565174476388618,0.0,0.0122516453409883,0.043468736018178,0.0140064392381388,0.0,0.0348392631955032,0.4879543814993766,0.0,CC(C)COC(=O)CC(C)C,3,1.324257755,CC(C)COC(=O)CC(C)C
7420,0.5911668571328763,0.940065456015986,0.0427324373008175,0.0313332511224111,0.4189472270131024,0.0326887160952503,0.1359123632816657,0.0518480586664427,0.3418063732753123,0.4098044406676409,9.134120781371808e-05,1.0,0.8232512193180829,0.364024568700622,0.1884420698413392,0.8464679265179219,0.0159353717681372,0.5365653739832413,0.0417808588207826,0.0543553061850318,0.858636542257474,0.0,0.0616633179010297,0.0210798956867775,,0.0,0.2040017862714003,0.4858748644501112,0.3052714690332744,CNS(=O)(=O)CCNC(=O)N(CCCl)N=O,0,3.833647442,CNS(=O)(=O)CCNC(=O)N(CCCl)N=O
9934,0.4423256421768682,0.7069590525133349,0.0177200657178487,0.3215173893252249,0.3491861812274848,0.047020697610018,0.0040768218241868,0.0399992373700805,0.3473364347149673,0.392038519255553,0.0103079165089854,1.0,0.5477684569836612,0.3635590339573292,0.1260991507262481,0.9801428839063674,0.0,0.4128813959217466,0.01607729746233,0.061393305533338,0.856548323093,0.0,0.0247696527145416,0.0140969758704467,,0.0,0.0348438449044425,0.4879289204788829,0.0,COCCOCCOC(C)=O,3,1.209967258,COCCOCCOC(C)=O
8088,0.5815770105232094,0.9361355368172438,0.0170787228567469,0.2415533458331577,0.2713724998723041,0.012180793724421,0.0665430528552899,0.0089985785650555,0.3472372716914613,0.5013425123481371,0.0058704337493885,1.0,0.7179401516282651,0.3672405069321952,0.4934296372727995,0.9960838957933448,0.0087742400275971,0.5270658155644676,0.0154954113611465,0.0,0.995200522968248,0.0,0.0339973405588369,,,0.0,0.2040281737302434,0.4852885260324234,0.1731703957510053,O=[N+]([O-])C(Cl)(Cl)Cl,1,3.143953759,O=[N+]([O-])C(Cl)(Cl)Cl
8656,0.5815805172812649,0.7455989499548268,0.0273797976998752,0.3353618388287462,0.3401581854073326,0.012180793724421,0.0106897152821539,0.0050394769050991,0.3473626057639628,0.4400627821996811,9.134120781371808e-05,1.0,0.7058237977752084,0.3574224153737952,0.2378284734899595,0.951001820734936,0.0048868076169572,0.5251810518157798,0.0248415078752177,0.0265388823119662,0.9952007325139428,0.0115556796277628,0.0238341206123303,0.0554854058182344,0.0145070877644708,0.0060459814369954,0.0349585926613999,0.485288434043358,0.2355472044779709,Nc1ccccc1[N+](=O)[O-],2,1.829157593,Nc1ccccc1[N+](=O)[O-]
914,0.5818338529833798,0.9362190198008952,0.0409152991943625,0.2649926377560174,0.4737620473515395,0.036223780973517,0.0117561558114901,0.0158625741933132,0.3468509313177105,0.4700618048291984,0.0693810815382433,1.0,0.6410723201468737,0.3565545656886591,0.1928225378082507,0.946705921612738,0.0208888223747199,0.5245669100836701,0.0371221781218009,0.0967055144086343,0.9953579296293752,0.0137795712090154,0.0418306455758592,,0.1685976890274326,0.0034008645583099,0.0349796689074193,0.4852275402287712,0.1203042704971742,CC(=O)c1c(C)c([N+](=O)[O-])c(C(C)(C)C)c([N+](=O)[O-])c1C,3,1.526792539,CC(=O)c1c(C)c([N+](=O)[O-])c(C(C)(C)C)c([N+](=O)[O-])c1C
11004,0.574047608067749,0.7633663082197109,0.0147983926839406,0.3243229013592347,0.4600953589091632,0.0237243870493498,0.0116997756616246,0.0233242088065684,0.3489242325067515,0.3908830516555384,0.0103079165089854,1.0,0.5588815494874508,0.3570662153158418,0.2551150574946424,0.9491195514329196,0.0,0.4874997024740801,0.0134264830013828,0.1315558102739789,0.855831612533963,0.0636406616326721,0.019152307194495,0.2217517210873102,0.1360111978789613,0.0282620850298226,0.034814829958925,0.4879716171930648,0.0713639871729346,CCN1C=CC(=C2C(=O)c3ccccc3C2=O)C=C1,1,2.881652625,CCN1C=CC(=C2C(=O)c3ccccc3C2=O)C=C1
8975,0.439427973292082,0.731162382613042,0.008008867950672,0.3422421085819658,0.3897503728477042,0.0126340903972739,0.0116782734210381,0.0052246875684245,0.3548197112315843,0.3366140248776353,9.134120781371808e-05,1.0,0.4710602384416982,0.3566970436372595,0.2474972823930125,0.9473448400627013,0.0,0.5945461388417916,0.0072663924857671,0.0,0.7121838140905506,0.0167359490870049,0.0058518597655957,0.1511418179779746,0.0190096627068851,0.0130272794573251,0.0347353950627986,0.488312210619791,0.0,Oc1ccc(-c2ccccc2)cc1,3,1.435038124,Oc1ccc(-c2ccccc2)cc1
10296,0.4422902009185605,0.7401140494328547,0.0184207921772006,0.2929158450647942,0.3996730999875173,0.0362157852837298,0.0660689938734582,0.0174293772923597,0.3472923138555056,0.4486029448394258,0.0193148488112453,1.0,0.6876710365231548,0.3574575441409563,0.2802925737251874,0.9507417454734328,0.0119837555257806,0.3971065892690547,0.0167130619062157,0.0219728006738215,0.8556803958228499,0.0161929921688284,0.0295532522331572,0.0850112728355807,0.0562755487149115,0.0052359735152472,0.204010573809602,0.4879370312569088,0.0,C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)O,2,2.617606758,CC(Oc1ccc(Cl)cc1Cl)C(=O)O
3302,0.5740523649639455,0.7272308963053818,0.0080405392030721,0.1184883057278451,0.3684632481861576,0.0118621935246749,0.1356451464575384,0.0293595279420268,0.3491236173601128,0.3606797465576475,0.0496900265284907,1.0,0.5573737357076101,0.3624410643982267,0.1222849419692806,0.8493823393980781,0.0,0.5088817836010564,0.0163826080709757,0.0572634389105794,0.8556494072206997,0.0,0.0193193149460205,0.0274402204671038,,0.0,0.174501695029515,0.4880208710176142,0.1118320318675354,CCCN(CCC)C(=O)SCC,2,2.097941207,CCCN(CCC)C(=O)SCC
10929,0.1352167595805735,0.5233402210080782,0.0,0.4170523384713926,0.2363822512865371,0.0,0.0099868441140861,6.257541731269304e-05,0.3415288776939392,0.2615074129402613,9.134120781371808e-05,1.0,0.3839263861580276,0.358109663581831,0.1624618733913123,0.9542683187888849,0.0,0.636240918376753,0.0,0.0,0.4615714753701807,0.0,0.0,,,0.0,0.0024700165113548,0.7871954184519621,0.0,C=CC=CC=C,1,2.581575848,C=CC=CC=C
11959,0.5750582006351672,0.7069455370200161,0.0195292860112037,0.3805598602787246,0.204328640270571,0.0247454898138484,0.0040405328778565,0.0112979892194143,0.3472448454013672,0.3513693223014895,0.0103079165089854,1.0,0.6862172710684361,0.3635227365901219,0.1340283157393445,0.9802810090269308,0.0058633814946676,0.5582761599066068,0.0177187909699897,0.0302896683678868,0.8556412245856894,0.0,0.0169934812643353,,,0.0,0.0348082753240204,0.48769017655291,0.2243244807356318,CC(=O)NO,2,1.194207823,CC(=O)NO
5443,0.4395909111567009,0.9372713208547214,0.016017735901344,0.25906262824107,0.4123475480989921,0.0252681807945478,0.0660273096747912,0.0160488181940844,0.3529369209285528,0.3149836503640305,0.0567452202392478,1.0,0.5540019670585651,0.3571967373977746,0.1764102743769347,0.9496728147082724,0.0111190446813847,0.6123176531842336,0.0145327849715342,0.0500623355591832,0.7123507181482629,0.0109890109890109,0.0171430917011324,0.0777091382754388,0.0048356959214902,0.0060459814369954,0.2040017842105952,0.4882608143316903,0.0,CC(C)(O)CC(C)(O)c1ccc(Cl)cc1,2,2.302397392,CC(C)(O)CC(C)(O)c1ccc(Cl)cc1
3083,0.4422718068979481,0.742605812759574,0.0104119242265286,0.253814922867977,0.408428825620565,0.0235816948864559,0.0098359655774035,0.0122672651412479,0.3473647000400105,0.3917851388898316,0.0477382879369879,1.0,0.4960293228111505,0.3592010516455007,0.1710030954837681,0.9596056178813944,0.0,0.4119518778299004,0.0094466694204486,0.0302896683678868,0.8565466007971425,0.0936081140622547,0.0122790083982087,0.1701835735760641,0.1063581234407139,0.1062833921586124,0.0348393085867489,0.4879543323973673,0.0,CC(=O)OC1CC2CC1C1CC=CC21,3,1.4088231569999998,CC(=O)OC1CC2CC1C1CC=CC21
5108,0.5736913054126787,0.729020017127508,0.0127714325303351,0.290945218915704,0.356890722850045,0.0126340903972739,0.0109559449918436,0.0123490737443579,0.3525897829955293,0.3338051110731309,0.0192231771562905,1.0,0.5423743605900272,0.3572266092358648,0.162199405706802,0.949915716751215,0.0,0.614281040985126,0.0115874355704818,0.0264315859727644,0.7121837402861997,0.0115556796277628,0.0119925747577912,0.0832281087273516,0.0239506741958061,0.0060459814369954,0.0347353922804201,0.4883121806747874,0.1052746080849016,CN[C@@H](C)c1cccc(O)c1,2,1.878547646,CNC(C)c1cccc(O)c1
11689,0.593275390955639,0.730016764979543,0.0550842257368514,0.3304735024078111,0.4130110551518017,0.0373514345877362,0.0003558300769302,0.0507379924575108,0.3468509818635061,0.4335231596212013,9.134120781371808e-05,1.0,0.7599639544789385,0.366856440213564,0.2186841926229973,0.9983170230431532,0.0348427470519471,0.5618478508674738,0.0499775506905407,0.0,0.9955145422566348,0.0103605389184842,0.0759373569605809,,,0.0068828659315212,0.0349971071095566,0.4852000776803673,0.525202742020494,O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])C1,1,3.129097855,O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])C1
1880,0.5736000958722574,0.7476223673640093,0.0200795740216552,0.2723364939741833,0.4450852060482143,0.0360730931208359,0.0109759432032391,0.0318142765355155,0.3524339199596126,0.3661311115882998,0.057578520708199,1.0,0.5470751118443623,0.3572191555734725,0.1437923789925255,0.9498324976134924,0.0060587090966886,0.3741491190733367,0.0182180636123632,0.07720192077497,0.8537542037422295,0.011912857576339,0.0248906986464656,0.0929560240249584,0.0894159678076787,0.0052359735152472,0.0347718063962369,0.4881715919135551,0.0670285887220944,COc1ccc(OC)c(C(O)C(C)NC(C)C)c1,2,1.85963915,COc1ccc(OC)c(C(O)C(C)NC(C)C)c1
9822,0.5736092789796949,0.9362617165440266,0.0188285595518517,0.1184548519343589,0.5184885429842475,0.0353011962482369,0.1356454529171904,0.0178249165942156,0.3490741580266664,0.4654832074562233,0.0841275335098443,1.0,0.5738408614694877,0.3571374918531906,0.196792143262399,0.8493363963243333,0.006048062309157,0.3877952918949777,0.0261705069952048,0.07384483473302,0.85664412406446,0.0603136744388231,0.0328124676796022,0.1750572066333389,0.053600869051141,0.0354513417121665,0.1745017014741753,0.4879386258914446,0.0464408668079692,CC1(C)Cc2cccc(OC(=O)NCSc3ccc(C(C)(C)C)cc3)c2O1,1,3.489147039,CC1(C)Cc2cccc(OC(=O)NCSc3ccc(C(C)(C)C)cc3)c2O1
1428,0.4423329335047572,0.710289079263934,0.0171697777073972,0.3139566473226377,0.3512568996112948,0.0354438884111308,0.0066072700495311,0.0186218507747396,0.3489071412869302,0.4086279733869871,0.0489479309358998,1.0,0.5305693726656868,0.361282984975702,0.1372206048099055,0.969399155703206,0.0059250464290919,0.4104244820578624,0.0155780248199565,0.0280895348853616,0.8565767492140517,0.0,0.0178957827803796,0.0535255852675261,0.0072535438822354,0.0,0.0348438734177579,0.4879132215017959,0.0,CCCC(=O)CC(=O)OCC,1,2.722076989,CCCC(=O)CC(=O)OCC
1079,0.4394214877497049,0.7042381324619775,0.008008867950672,0.2797868404488605,0.2677615743295912,0.0126340903972739,0.0069813929366437,0.0119034857091006,0.3524214299408409,0.2379570012001656,0.0394734512273189,1.0,0.4346989114008482,0.3609524031505378,0.0815295998548637,0.9681426777161154,0.0,0.6952836002624421,0.0072663924857671,0.0289035036829259,0.7110142464083051,0.0,0.0056167300665549,0.0307370380080616,,0.0,0.0347352965460875,0.4883123052437155,0.0,CCCC(C)CO,2,1.860134035,CCCC(C)CO
4308,0.5958585842785713,0.7627594690475892,0.0224034521665116,0.3109215511888297,0.5392715671890885,0.0353011962482369,0.0114194557940339,0.0541426333027481,0.3491172512446817,0.4208141271728187,0.0496900265284907,1.0,0.5662921568374251,0.3568968156230864,0.1821268959675439,0.9484517696819836,0.0,0.4014767457116471,0.0203265027567751,0.0286317194552897,0.856544725666272,0.0517386747165087,0.0409641901453523,0.269108691466751,0.0703176894610858,0.0233172581661823,0.0348413929995545,0.4879392242891598,0.1358296091718938,CCCCOC(=O)c1ccc(-n2nc(OCCN(CC)CC)c3ccccc32)cc1,2,2.612285721,CCCCOC(=O)c1ccc(-n2nc(OCCN(CC)CC)c3ccccc32)cc1
11055,0.5741362411796194,0.7042508192628429,0.0049367564678635,0.317658072600638,0.273497521298272,0.011719501361781,0.0037260278149024,0.0387297960058681,0.3548459915638073,0.2637739218656116,9.134120781371808e-05,1.0,0.5497830463647148,0.3638754435132318,0.1057015437733154,0.9825285249047836,0.0,0.4959913032197554,0.0044790862233077,0.0572634389105794,0.8532390478523824,0.0089724899003046,0.0134671058507009,,,0.0099345612458998,0.0347525359807546,0.4882404209120965,0.1858094968292566,CN1CCOCC1,2,1.806029724,CN1CCOCC1
11087,0.5740454113716178,0.7525283542102316,0.0049367564678635,0.2766144081356931,0.4936458657378052,0.011719501361781,0.0116852424164383,0.0249266116892586,0.3524255714469821,0.3348004405163453,0.0578631915832049,1.0,0.4798723076322756,0.3569097986712719,0.1745205294070959,0.9483937518486826,0.0,0.3793722193080905,0.0044790862233077,0.0523209873756009,0.8535994459210708,0.0530904195409075,0.0136863529364704,0.3039704813893282,0.0936448175713002,0.0390499857081113,0.0347526522988852,0.4882402612481209,0.0585328509915794,CCOc1ccc(C2CC(N(CC)CC)c3ccccc32)cc1,2,2.556096246,CCOc1ccc(C2CC(N(CC)CC)c3ccccc32)cc1
12586,0.5738020348376274,0.9400719853698262,0.0334527603475919,0.0313344425158418,0.4545592485857169,0.0444082174570313,0.135912416449377,0.0276714255208988,0.3467127955308573,0.463798489823756,0.0307410671113289,1.0,0.681118796435154,0.3569857195327942,0.1849523771727914,0.8464638158163592,0.0159970367025615,0.4619751462626373,0.0333614698011888,0.0308318529378149,0.8566769046914166,0.0166750357136659,0.0436971603585423,0.0786031923673946,0.0635546184823383,0.0045344860777466,0.1745499565167022,0.4878740936819405,0.1263398717701779,CCS(=O)(=O)Nc1c(C)cc(OC(=O)NC)cc1C,2,2.564807135,CCS(=O)(=O)Nc1c(C)cc(OC(=O)NC)cc1C
603,0.5770376925694725,0.7674156647041019,0.0232308636354638,0.3243197920856505,0.4686477444967764,0.0,0.0114109350701703,0.0097176174564247,0.3253615304583164,0.4281321176605065,0.0103079165089854,1.0,0.5879363314682722,0.3568729378390057,0.2846042120598405,0.9483073091878764,0.0,0.4847633888203568,0.0210772076650922,0.0,0.855688829374493,0.0347373351509365,0.0260280332584364,0.2107459420486126,0.0962106536458378,0.0148126545206389,0.0348054197639479,0.4880198234850339,0.188666989060801,Cc1nc2ccccc2c(=O)n1-c1ccccc1C#N,2,2.417112816,Cc1nc2ccccc2c(=O)n1-c1ccccc1C#N
2903,0.9956559087261756,0.7098695985555943,0.0,0.3629141575101299,0.273497521298272,0.0108623524961243,0.0106727215161416,6.257541731269304e-05,0.3548210810227134,0.3303548992942579,9.134120781371808e-05,1.0,0.5163339811206057,0.3574669331935779,0.2437482306796836,0.9511189901408132,0.0,0.627688300649234,0.0,0.0,0.9951916959879932,0.0089724899003046,0.0057991501845229,0.0392661070671372,,0.0069812980203296,0.0608287561444568,0.4132597490339031,0.0,Fc1ccccc1,2,1.339387502,Fc1ccccc1
9837,0.5815950867846473,0.7548366242674366,0.0359152002216987,0.3269289616049751,0.3879441941179077,0.012180793724421,0.0111647596807858,0.0050394769050991,0.3251844524771785,0.4541247838781672,9.134120781371808e-05,1.0,0.693884284471805,0.356994170353458,0.3563507148384792,0.948973249295665,0.0048868076169572,0.5135536451468254,0.0325856216662775,0.0265388823119662,0.9952010127321436,0.011912857576339,0.0296050474005219,0.1045351510546594,0.0345428495674741,0.0052359735152472,0.0349586145818215,0.4852883579420034,0.2641659633508409,N#Cc1cccc([N+](=O)[O-])c1C#N,2,2.087925428,N#Cc1cccc([N+](=O)[O-])c1C#N
6921,0.5754882596971307,0.7613962154164409,0.0151942833389417,0.2980177506754533,0.4166605745537349,0.0109284999221816,0.0660272690760926,0.0238814059260301,0.3490527216982284,0.500670015411848,0.0099315739790247,1.0,0.7035032773345835,0.3573869814071463,0.2317746600768069,0.9506031492517074,0.0,0.4255082092781345,0.0137856719527307,0.0219728006738215,0.858055995018511,0.0477704748204543,0.0325934623307639,0.1017606829483459,0.0406773778846502,0.0165119767599663,0.2040017842970309,0.4877816425448094,0.1759455411634132,CN(C)Cn1c(=O)oc2ccc(Cl)cc21,2,2.355380633,CN(C)Cn1c(=O)oc2ccc(Cl)cc21
11422,0.4396145552641057,0.7042267289127924,0.016017735901344,0.2789258431505261,0.2393144360165433,0.0252681807945478,0.0660242883672784,0.0291800136870102,0.3524658694710766,0.3047817336264434,0.0090982735100735,1.0,0.6504507444933588,0.3626778928757747,0.1499323969545814,0.9761400685266608,0.0060587090966886,0.6951034677634763,0.0145327849715342,0.0,0.7113907992269087,0.0,0.0167948324607754,0.0258174941318504,,0.0,0.2040017798149,0.4882590152386026,0.0,OCC(O)CCl,0,3.628546112,OCC(O)CCl
6609,0.574716238972661,0.7640082603461293,0.0155149547694926,0.2288576160891977,0.4382204767573152,0.0235816948864559,0.2091795386246748,0.0111350861614283,0.3417121618368588,0.4197408983276427,9.134120781371808e-05,1.0,0.7366313114939642,0.3566479440424346,0.3437267756038838,0.9469082966467964,0.0059250464290919,0.4516806250438143,0.0140766150033224,0.0772542198712516,0.8566141105286504,0.0248942357850706,0.0310786187597086,0.1351816175777449,0.1055262482315027,0.0086101772198279,0.5908965428972631,0.4879542420309234,0.0753315936454153,C=CC(=O)Oc1c(Br)cc(Cl)c2cccnc12,3,1.4949195030000002,C=CC(=O)Oc1c(Br)cc(Cl)c2cccnc12
7859,0.5747366959247395,0.763596952508065,0.0190581761317524,0.3009580261419599,0.4406282974630945,0.011719501361781,0.0117041890561842,0.0122879927188453,0.3526841424090357,0.3697225579235865,0.0379892600421372,1.0,0.5569160961086472,0.3565527220085011,0.2012747404195138,0.9468229338484982,0.0,0.3751696841926742,0.0172913561178858,0.0733539077781199,0.8535876666981682,0.0365896987643756,0.0192384063905357,0.1977432392074253,0.1055262482315027,0.0218812574823474,0.034757183023694,0.4882211645732373,0.1431347631862463,COc1ccc2nc3c(c(N)c2c1)CCCC3,2,2.482,COc1ccc2nc3c(c(N)c2c1)CCCC3
8446,0.4422127582994943,0.9376355424545084,0.0140659949721886,0.0296975484291203,0.2707471917108931,0.0336788742236962,0.1358045138408773,0.0211743238640398,0.3502677456307361,0.4220829503670235,9.134120781371808e-05,0.8785910919743064,0.6322821427865296,0.3673270289446085,0.1280734582109692,0.8679145045283033,0.0075394442534882,0.5242789921183351,0.0162856270541118,0.0913642673622128,0.8545903955040718,0.0,0.0246138327142983,,,0.0,0.1650819255945123,0.4881206005155651,0.0,COP(C)(=O)OC,3,1.190706384,COP(C)(=O)OC
515,0.4431557346226236,0.941512445408241,0.0430491498248183,0.0284017075137762,0.3832153672851903,0.0669212259356986,0.1360946652236573,0.0575344281622982,0.346328132816587,0.4207441900600994,9.134120781371808e-05,1.0,0.685178190976686,0.364063809419105,0.1753063576474323,0.8436130805253782,0.0491120065781318,0.5150497381467558,0.0450782133941559,0.0,0.8553260116477126,0.0,0.0484371426733285,,,0.0,0.1745630657335523,0.4878889133778006,0.0,O=S(=O)(CCO)CS(=O)(=O)CCO,2,1.860859969,O=S(=O)(CCO)CS(=O)(=O)CCO
6922,0.5815998202873274,0.7756676851777617,0.0337892674043429,0.3052456052607703,0.5080673147251014,0.0238843239598958,0.0121885403616561,0.0374734873882357,0.3473039138142497,0.4840113700034313,0.0095658209163945,1.0,0.6311239945323899,0.3561728009390505,0.2132088260973092,0.945025380982606,0.0048868076169572,0.2521954895418086,0.0306567769975395,0.1082483663911884,0.995353237090422,0.0331651090618757,0.0448944738024204,0.2393386186929665,0.1206974001869901,0.0146828195105527,0.0349596107357368,0.4852871643926476,0.2068562151540001,CN(C)CCCNc1c2ccccc2[n+]([O-])c2cccc([N+](=O)[O-])c12,1,3.490575177,CN(C)CCCNc1c2ccccc2[n+]([O-])c2cccc([N+](=O)[O-])c12
6630,0.9965241750077148,0.9361873474193,0.0354401314356974,0.2286692096192969,0.5191241872535344,0.0569486449372152,0.2092529936926543,0.0171407645688189,0.3468509032877859,0.4990931483479231,0.009205005846731,1.0,0.8911656645869401,0.3572031466957243,0.363186509900412,0.949885945277118,0.0383619749928915,0.5024645078767931,0.03215459492466,0.1160719194208931,0.9967240469791004,0.0283731432320317,0.0779267253308773,0.1455887805273287,0.1418691036351799,0.0090689721554932,0.590914013111819,0.4131880785567398,0.1439938197701022,CN(c1c(Br)cc(Br)cc1Br)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1C(F)(F)F,0,5.284756239,CN(c1c(Br)cc(Br)cc1Br)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1C(F)(F)F
6201,0.5738669339527409,0.5104469559172412,0.0278350719531265,0.3196535830278222,0.3315946112636264,0.0126340903972739,0.0037846756798652,0.0449834674234474,0.352425422756789,0.2529407237995711,9.134120781371808e-05,1.0,0.5575411839226556,0.3638550550576191,0.0845792655501759,0.9827976585444024,0.0,0.6580818099675413,0.0252545751692677,0.1431585972764485,0.7110141848105709,0.0,0.0243556220914855,,,0.0,0.0347353113852377,0.4883121384414479,0.3517334377882753,NCCNCCNCCO,2,1.5023917219999998,NCCNCCNCCO
10213,0.4429375325960503,0.7588255768245147,0.063671094043825,0.2554028210091523,0.622713985841625,0.1552399769725259,0.0118857153245178,0.0872221764263314,0.3491019131409587,0.4569064033542301,0.0724213478121626,1.0,0.5747803890410729,0.3567880962938386,0.2256452452134649,0.9477406636137424,0.0663274565814889,0.3802130113870846,0.0577683590452757,0.0761175516351139,0.8567667639936624,0.1110185998488602,0.0845616851025763,0.5140403521036184,0.6079079237114792,0.0565048828530219,0.0348949022764809,0.4878924454407244,0.0,COc1cc(C2c3cc4c(cc3C(OC3OC5COC(c6ccccc6)OC5C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1O,2,2.897936252,COc1cc(C2c3cc4c(cc3C(OC3OC5COC(c6ccccc6)OC5C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1O
4187,0.5736929042346965,0.7404411188658097,0.0195292860112037,0.3153637307886165,0.4003630411505662,0.0244962839219488,0.0109801276913821,0.0181952695447856,0.3491285414807911,0.3640483107801366,0.0292568759261472,1.0,0.5673826467874029,0.357202923683375,0.1736651992084755,0.94979803023525,0.0,0.5279354472556863,0.0177187909699897,0.0832601366526176,0.8556421015217394,0.01366484520812,0.0179845412294322,0.1205109022544752,0.0426752498792811,0.0052359735152472,0.0348063100018102,0.4880126203274586,0.0842780487482206,CCCC(=O)c1ccc(NC)c(O)c1,2,1.742042469,CCCC(=O)c1ccc(NC)c(O)c1
5068,0.4423574658589966,0.9388478627346027,0.0251786456580692,0.2446383821557231,0.4605178558404914,0.0480779788084048,0.0100993698196582,0.0294459814003995,0.3485214110494296,0.4167517967362751,0.0480128361232578,1.0,0.5380545884154228,0.3586389526101823,0.1927782342227932,0.9567697521297428,0.0232326253341827,0.4170957902412118,0.0228444173057236,0.0243809785274503,0.8566113310550943,0.0788445679260838,0.0243878228595272,0.1139042468950995,0.1718941801744906,0.0446091565995328,0.0348460625237167,0.4879103627106831,0.0,C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@@H](O)[C@H]12,1,3.3218965560000004,C=C1C(=O)OC2CC(C)C3C=CC(=O)C3(C)C(O)C12
8701,0.4394285110493887,0.9369406972951873,0.008008867950672,0.2646076378629806,0.455321611319724,0.0126340903972739,0.0117274722903405,0.0052246875684245,0.352426410126799,0.3351729481956597,0.1160113844885568,1.0,0.4203437145656118,0.3566600442438933,0.127776613304263,0.9471411743620703,0.0,0.5890939775975614,0.0072663924857671,0.0,0.7122317966760949,0.0122100122100122,0.0059013372794386,0.0659836393778577,0.0512502846513989,0.0045344860777466,0.0347354104498035,0.4883121573862947,0.0,CC(C)(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,2,2.204181217,CC(C)(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
4850,0.4422529406605608,0.706959492915635,0.0147667214315406,0.2999356885909104,0.3649795391234136,0.0244962839219488,0.0069997029609031,0.0112589689847476,0.3473360490354297,0.3932201537978325,0.0861037541776324,1.0,0.4669148854654289,0.3610543092331065,0.1070075998095087,0.9686461472272724,0.0059250464290919,0.5803270244683496,0.013397747885275,0.0280895348853616,0.8556537640281424,0.0,0.0112356425652248,0.0274336764861999,,0.0,0.0348385498004612,0.4879530148987253,0.0,CCCCCCCCCC(=O)O,2,1.715066528,CCCCCCCCCC(=O)O
12823,0.4423085123882393,0.7399480658763172,0.0140659949721886,0.2839712974116188,0.4696664581352978,0.0353011962482369,0.0660693296024143,0.019454453114988,0.3490931539172858,0.4561153952063079,0.0584224106444807,1.0,0.5842250428800472,0.3574575641079678,0.1896882458371557,0.950742012252906,0.0,0.3953719239240825,0.0127619834413893,0.0219728006738215,0.856542713085294,0.0161929921688284,0.0308980286312337,0.1398054589194216,0.0314766464483238,0.0052359735152472,0.2040105791096904,0.4879380043813877,0.0,CC(C)CCCCCOC(=O)COc1ccc(Cl)cc1Cl,2,2.530665186,CC(C)CCCCCOC(=O)COc1ccc(Cl)cc1Cl
409,0.5818329706102336,0.7570519011670643,0.0421663136641659,0.2881716669604603,0.4248485653598969,0.036995677846116,0.0110380340032461,0.0151784905439973,0.3468508864243275,0.4984560849525993,0.0292568759261472,1.0,0.7022260519954895,0.3571450289231162,0.223624203996654,0.9495749055187628,0.0267709332027186,0.5245977661945556,0.0382572152080601,0.0508776311414073,0.9953572825642404,0.0133433494875158,0.0420107377354564,0.0732731466857112,0.0790736641433735,0.0045344860777466,0.0349789573138085,0.4852275401721304,0.1576452231820485,CC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,1,3.5551290110000004,CC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
1657,0.5741371523043217,0.937938769534918,0.0116946099487321,0.2518575591815679,0.4670437940534706,0.0235816948864559,0.0110435848583108,0.031406481140839,0.3490159731609678,0.3905980716534779,0.0572127676455688,1.0,0.5156811482653716,0.3571975123396562,0.1561433050242082,0.9497976009930352,0.0055595223406923,0.4186128289161211,0.0106104416228156,0.0826106557434878,0.8566103020356612,0.01998335170217,0.0194284330533873,0.1388855478110568,0.016606469981961,0.0367849817580291,0.0348393385940683,0.4879541998607983,0.0657129189046064,CCC(=O)OC(CC)(c1ccccc1)C1CCN(C)C1,1,2.777193488,CCC(=O)OC(CC)(c1ccccc1)C1CCN(C)C1
9064,0.4429311174711468,0.7308152831383293,0.0171697777073972,0.3480965545951341,0.3012185022188507,0.0354438884111308,0.0093317466564291,0.012131138249959,0.3489078198442193,0.4442252444547621,0.0103079165089854,1.0,0.6057949871804893,0.3586825833036599,0.2621839034844035,0.9569384089788744,0.0118500928581839,0.4849645340514677,0.0155780248199565,0.0509620905374258,0.8573365000567319,0.0253780338105329,0.0180395186488122,0.0307370380080616,0.0274166778706938,0.0116487052247885,0.0348666567031598,0.4879425942599169,0.0,CC1=CC(=O)OC1=O,2,1.634570273,CC1=CC(=O)OC1=O
1200,0.5736093378997176,0.7625382570300805,0.0262871394920722,0.2184388642782488,0.4806564674502114,0.0363584774466237,0.4201126372141308,0.017230448603264,0.3472269421976675,0.3980882760070454,0.0584224106444807,1.0,0.679074171718861,0.3572189765128262,0.2644231437018811,0.8652743445853929,0.0117990747112911,0.5515609591060491,0.0238501463694976,0.0749455754388558,0.8558256384584745,0.0176028829360802,0.0415025454722017,0.1572316421028418,0.1507610001555268,0.0039269801364354,0.9999738165218708,0.4879123559522599,0.0570778297278805,CCCC(=O)Nc1c(I)cc(I)c(CC(CC)C(=O)O)c1I,3,1.993961611,CCCC(=O)Nc1c(I)cc(I)c(CC(CC)C(=O)O)c1I
3730,0.4540102256005427,0.9349726966728454,0.0140659949721886,0.2704832499641788,0.3986624166436812,0.0360469313991514,0.0109100943430097,0.0117588753081838,0.3491110823982614,0.4452193631911476,0.0390059038209979,1.0,0.5357348881478681,0.3572673943290758,0.1834415996734432,0.9501186966083358,0.0114845687697843,0.5368405229391224,0.0127619834413893,0.0,0.8675546777332758,0.0051802694592421,0.0188572015194131,0.0612533319278681,0.0145070877644708,0.0069812980203296,0.0356034990358743,0.4829858212015032,0.0,CC(C)(C)OOC(=O)c1ccccc1,2,1.830888617,CC(C)(C)OOC(=O)c1ccccc1
6288,0.4413980463424842,0.7352529565583004,0.0067578534808685,0.262879069726412,0.3899922094279663,0.0118621935246749,0.0083103707563744,0.0059087712177403,0.3491785239650605,0.2953992368379623,0.0853616585850416,1.0,0.4369984048934596,0.3598633369204085,0.1294210940262214,0.9627382582502668,0.0,0.5206249189929995,0.0061313553995079,0.0539789362881981,0.8556385498199086,0.0167359490870049,0.0058928029216778,0.1471574503439097,0.0345428495674741,0.0379222748182087,0.0348050412352372,0.4880211846620089,0.0,O=C1CCCCC1C1CCCCC1,3,1.380912784,O=C1CCCCC1C1CCCCC1
8638,0.3457156394661886,0.7024466308562987,0.0,0.2641907774935784,0.1611874666934929,0.0,0.0662857528204973,0.0049514880978393,0.3513009997544082,0.2612522974596744,0.0174442522828825,1.0,0.5845240895729156,0.3637699792881919,0.2353745833002619,0.9809397435434044,0.0,0.7381571406613169,0.0,0.0,0.4286544769532824,0.0,0.0107786748347025,,,0.0,0.2040149750240127,0.7959553648553293,0.0,CC(Cl)Cl,3,1.23647214,CC(Cl)Cl
976,0.128799723798392,0.50176552015713,0.0,0.318627601066646,0.2013510263114029,0.0,0.0084435291503778,6.257541731269304e-05,0.341782919837083,0.2136288224634108,0.0292568759261472,1.0,0.3578440242395344,0.3595075284274798,0.0947694261449322,0.9611052842595692,0.0,0.6683470600444136,0.0,0.0,0.4335953975193629,0.0,0.0,,,0.0,0.002088313002315,0.7894332516958451,0.0,C=CCCC,2,1.16677956,C=CCCC
9104,0.5734068791666009,0.7826233496875499,0.0526376214889447,0.2286659042366439,0.4858821628959613,0.0505363615890956,0.2092162127905776,0.02071102402176,0.3543506818077308,0.4334864832630816,9.134120781371808e-05,1.0,0.7486505402277234,0.3553739876741299,0.3145923783633622,0.9407397691864496,0.0,0.596793396130348,0.0477577629712109,0.0497618667987381,0.7128626718836597,0.0471674315990369,0.0472498392172916,0.103484010245567,0.3845753291862755,0.0112548248311808,0.5909052773854822,0.4882606726100278,0.1010595324266383,Nc1cc(Br)c(O)c2c(O)c3c(N)cc(Br)c(O)c3c(O)c12,3,1.633520972,Nc1cc(Br)c(O)c2c(O)c3c(N)cc(Br)c(O)c3c(O)c12
12359,0.5740570940350291,0.7371779482651408,0.0197034778994041,0.2829602770956508,0.4160300467722386,0.0362157852837298,0.0109621426725663,0.0308494555939939,0.3491420222112148,0.46449553857685,0.0193148488112453,1.0,0.6080663007311323,0.3572084020172685,0.2003992592949551,0.9498990223226494,0.0060587090966886,0.4363282479244563,0.0178768341085828,0.024880933399369,0.8565647701891684,0.0387635432973248,0.0257052706008554,0.123879887684072,0.0311069871115477,0.0191489911070436,0.0348410882284466,0.4879413440891985,0.0926504016702402,Cc1cccc(N2CC(CO)OC2=O)c1,2,2.228314443,Cc1cccc(N2CC(CO)OC2=O)c1
4832,0.5815973287064378,0.7568138912788027,0.0325461707476394,0.2683644164383382,0.5080673147251014,0.0250640900135946,0.0111008161564586,0.0546188850055929,0.3473044557934719,0.4366116906600017,0.0184810815636996,1.0,0.6230333896733364,0.3571738262162527,0.1980869977860449,0.9497912050127838,0.0118710724444635,0.5068966186663975,0.0295289236903072,0.0745087581763956,0.9952012503480012,0.0331651090618757,0.0448944738024204,0.2393386186929665,0.1206974001869901,0.0165396772698695,0.0349596036657226,0.4852871788704989,0.2068562151540001,CN(C)CCCN=C1c2ccccc2N(O)C2=CC=CC([N+](=O)[O-])C21,1,3.493139802,CN(C)CCCN=C1c2ccccc2N(O)C2=CC=CC([N+](=O)[O-])C21
9791,0.1426080954638431,0.7550592706201682,0.0,0.2854013583408036,0.4264196050458324,0.0,0.0117644809635054,6.257541731269304e-05,0.3543533926170985,0.2987796022239971,0.0394734512273189,1.0,0.388709511842048,0.3566848325308653,0.1923261883529505,0.9472994614438156,0.0,0.5700508746406386,0.0,0.0258894014028364,0.6007638856991958,0.020597102299143,0.0,0.17228093735484,0.0823457121221682,0.0122172715355769,0.0029096741568636,0.7849144151756506,0.0,Cc1cccc(C(C)c2ccccc2)c1C,2,2.011126712,Cc1cccc(C(C)c2ccccc2)c1C
11257,0.5958539531098019,0.7612275972542849,0.0267265781191234,0.2836369486673717,0.4853233345411024,0.0369876821563288,0.011390093650857,0.0398017500221215,0.3526106609692959,0.3962816554586514,0.0187556297499695,1.0,0.5998845834671794,0.35689945877612,0.2161192058893563,0.948457450440422,0.0060587090966886,0.4032357734451516,0.0242488461054937,0.0,0.8536094096196623,0.0487052513461005,0.0327201608411516,0.211357888181246,0.0502375193054813,0.0253795221285933,0.0347632825401848,0.4882067166397043,0.1243552544686646,OCC(O)COc1nn(Cc2ccccc2)c2ccccc12,2,1.969564418,OCC(O)COc1nn(Cc2ccccc2)c2ccccc12
7257,0.4416007634687864,0.937730184939843,0.0215245749124091,0.2442978202227078,0.4798950832630099,0.0363584774466237,0.0101807004339224,0.0230874874768919,0.3488813133310489,0.321035001437663,0.0856362067713114,1.0,0.4960293228111505,0.3581659890010966,0.1710030954837684,0.9544799754978616,0.0,0.5208486750046736,0.0195291032847829,0.0798683376910345,0.8558155706430118,0.0795506215317785,0.0177404587394971,0.2953488152274371,0.1538044638847264,0.0703880296790525,0.0348169642074523,0.4879715073434278,0.0,CC12CC(O)C3C4CCC(=O)C=C4CCC3C1CCC2=O,2,2.399277839,CC12CC(O)C3C4CCC(=O)C=C4CCC3C1CCC2=O
5059,0.5890852874350967,0.7112559824730593,0.0097864169916269,0.3588060138670313,0.4240817312551834,0.0,0.0111352728347523,0.0126270689313738,0.6183490333409559,0.3171877077320226,9.134120781371808e-05,1.0,0.5049650571239144,0.3572625486913427,0.2471465280691209,0.950150693946804,0.0,0.5644021029014683,0.008879150877319,0.0,0.7273793679818107,0.0126890169052664,0.0134252984426533,0.1012028747727282,0.0029014175528941,0.0139625960406593,0.0184091966494445,0.5301448319908693,0.1579414464702968,C(=N/N=C/c1ccccc1)\c1ccccc1,3,1.318614205,C(=NN=Cc1ccccc1)c1ccccc1
233,0.5735996947589082,0.935195596156379,0.0207803004810071,0.2654229627374348,0.410903720146849,0.0252681807945478,0.0109439713931156,0.0292808108798231,0.352522384157208,0.3064664157822511,0.0377045891671313,1.0,0.5414706106046654,0.3572476715353986,0.1481261993248762,0.950045305794443,0.0060587090966886,0.6103537384393141,0.0188538280562489,0.0528631719455289,0.7113762936464383,0.0051802694592421,0.0180055275128003,0.0815316340151719,0.0145070877644708,0.0069812980203296,0.0347445644510969,0.4882608395070935,0.0816834892273012,CC(C)(CO)NCC(O)c1ccccc1,2,2.002683068,CC(C)(CO)NCC(O)c1ccccc1
1019,0.1793624649805096,0.7102114510842,0.0,0.2216974206509735,0.4413431016530602,0.0,0.2093624805117172,0.0293408837436172,0.3545125775006505,0.2557997564720795,0.0996757058415852,1.0,0.5686047385017109,0.3608121945279504,0.2601471346932295,0.9662033851805736,0.0,0.7148807954210699,0.0,0.1267062837825962,0.4333232103913295,0.0,0.0349599060392243,0.1884326571953344,0.0661919617546448,0.0,0.5909402067445326,0.791474740681398,0.0,BrC1CC(Br)CC(Br)CC(Br)CC(Br)CC(Br)C1,3,1.807288612,BrC1CC(Br)CC(Br)CC(Br)CC(Br)CC(Br)C1
548,0.4423386365679647,0.9363392495435252,0.0295334428630812,0.2538198598425717,0.5159181594289444,0.0489925678438977,0.0097837903291064,0.0284376852438992,0.3472065696615241,0.3937560525443712,0.1257604123834076,1.0,0.4795539786854924,0.3587349435965621,0.135979143643879,0.9572991763765688,0.0119837555257806,0.5210760806393244,0.02679549577055,0.0820684711735597,0.8558233707612711,0.0368035844001598,0.0229593512585869,0.2207952826595315,0.0644155226671887,0.039877806928523,0.0348452631167773,0.4879099259887156,0.0,CCCCC(C)(C)C(O)C=CC1C(C)CC(=O)C1CC=CCCCC(=O)O,0,4.235704011,CCCCC(C)(C)C(O)C=CC1C(C)CC(=O)C1CC=CCCCC(=O)O
11370,0.5748975984176881,0.7681959193321016,0.0260179338466715,0.3121890384649893,0.5176515869058465,0.0,0.0128123799262162,0.0101390340728975,0.3488589841276308,0.4323819343213954,0.0205244918101572,1.0,0.5601210081160086,0.3558042486568215,0.2733709307994964,0.9430623527979792,0.0,0.5103934558689303,0.0236058978825811,0.1425221412695929,0.8558479709998978,0.0704100782849814,0.0259714664587925,0.3411458660919954,0.2818150220488539,0.021808162224861,0.0348150174149057,0.4879712213410705,0.1010301191308224,Cc1ccc2[nH]c3cc4c(=O)c5cc(C)ccc5[nH]c4cc3c(=O)c2c1,3,1.605727065,Cc1ccc2[nH]c3cc4c(=O)c5cc(C)ccc5[nH]c4cc3c(=O)c2c1
4232,0.5769662227198606,0.9412021167201928,0.022933945644213,0.0305809216939801,0.3999446034823435,0.0208265225705754,0.1359640439247534,0.0198230917966751,0.3253445015412265,0.3944472252817192,0.0152494120072801,1.0,0.7718936513178133,0.3574733634743048,0.2864681359992495,0.8450822424671472,0.0151015356883113,0.5087836398398219,0.0238178193638763,0.0,0.8550190201729545,0.0044862449501523,0.030224687271271,0.0748131023621866,0.0048356959214902,0.0069812980203296,0.2040017856986461,0.4879909682023332,0.0758256938498188,N#CC(Cl)CS(=O)(=O)c1ccccc1,2,2.628744546,N#CC(Cl)CS(=O)(=O)c1ccccc1
4639,0.5731436461366683,0.939876958790406,0.0274708525505255,0.0330514287092277,0.3343196884589607,0.0311759196087684,0.1358656352908607,0.019084616443243,0.3456978023500429,0.4670713861833124,0.0056875572180734,1.0,0.94061599527509,0.3640554359600618,0.3211114260768996,0.847630317442429,0.0205500779871875,0.5663429931120362,0.0279341247463227,0.0,0.8554458878491354,0.0,0.0466367061066713,,,0.0,0.2040281843321473,0.487965570927292,0.1045486578488156,NS(=O)(=O)OCC(Cl)(Cl)Cl,3,1.48379453,NS(=O)(=O)OCC(Cl)(Cl)Cl
4700,0.574228481963375,0.7555311434767533,0.0129772956709356,0.2743223830241619,0.5442375324007691,0.0235816948864559,0.011625756462441,0.0441300839935137,0.325252291146143,0.3565139855202473,0.0569382194592989,1.0,0.5207316208316936,0.3565860613209773,0.1912729468325153,0.94682940715013,0.0,0.3802651894673696,0.0117742138251827,0.0810600031700924,0.8556666553225399,0.0432287173116212,0.027544969193222,0.2987015571889514,0.0455658036793686,0.0323505142534753,0.0348069229791794,0.488009919291308,0.0898015638406094,C#CCN1C(=O)CCc2c(OCCCN3CCC(Cc4ccccc4)CC3)cccc21,2,2.619682778,C#CCN1C(=O)CCc2c(OCCCN3CCC(Cc4ccccc4)CC3)cccc21
534,0.5755057503956345,0.7406867257936735,0.0133098438211365,0.2795279401902625,0.5066074765687058,0.011719501361781,0.0660275457185662,0.0192565106429134,0.3526522971366411,0.363119155959236,0.0665955756991949,1.0,0.5600343918590031,0.3570458352166477,0.2000037026748154,0.9490920652599034,0.0,0.378005729978607,0.0120759325443149,0.0463115495032625,0.8535898720599532,0.0323411926174435,0.0260353688784151,0.2816454036568277,0.0953590832064932,0.0334963092247097,0.2040017880097195,0.4882210980795164,0.104226525407447,COc1ccc(Cl)cc1N/C(=N/C1CCCCC1)c1cccc(C)c1,2,2.552542897,COc1ccc(Cl)cc1NC(=NC1CCCCC1)c1cccc(C)c1
7432,0.595908397194471,0.9412652033167938,0.0691343850828401,0.0315732117531218,0.5108891472009217,0.0806240027407612,0.1359126304773661,0.0602029377814254,0.3465266695702334,0.469039142273167,0.0075075814696544,1.0,0.7929395188085419,0.3594853173538816,0.2403559111834274,0.8464323531224941,0.0323713154611563,0.3930198501504197,0.0657351699861711,0.0308318529378149,0.8560379826549023,0.0454628808713183,0.0893288250380238,0.0477853984879616,0.079828248546726,0.0202616144880429,0.174549961719559,0.4878738315234769,0.2936422383282238,COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2c(C(=O)O)cnn2C)n1,3,1.711915157,COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2c(C(=O)O)cnn2C)n1
12881,0.5732477134715854,0.941044102368958,0.0318256497555375,0.03220687753429,0.4162746552128321,0.0320905086442613,0.1359166133446719,0.013174307200049,0.345790538835575,0.4561303433367948,0.0073150520623366,1.0,0.7068780773490667,0.3559590090920158,0.2650896483186497,0.8461915349382748,0.0100431069485116,0.5633968406913346,0.0318852032111491,0.0235634225427433,0.8550253220591116,0.023642975032661,0.0298758662253386,0.1363538703092364,0.0575264994862477,0.0105804675147421,0.1745516899752573,0.4879633789767348,0.0740613188929241,Nc1ccc2ccccc2c1S(=O)(=O)O,3,1.196508959,Nc1ccc2ccccc2c1S(=O)(=O)O
9038,0.4422922971910463,0.9365935200470908,0.0184207921772006,0.2648161965314018,0.5742717229068317,0.0362157852837298,0.0116906365465019,0.0179377671254238,0.3490388444743819,0.3917509004358471,0.2581285801172701,1.0,0.4323360517966236,0.3567215857601111,0.1195976347329154,0.94743923411391,0.0,0.4102485755974244,0.0167130619062157,0.0280895348853616,0.8565204281886366,0.0132215227408378,0.0183931798417355,0.1507293056316513,0.0573109837035973,0.0045344860777466,0.0348410165473862,0.487941732047964,0.0,CCCCCCCCCCCCCCCCCCOC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,3,1.88765886,CCCCCCCCCCCCCCCCCCOC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
10984,0.6024624695021925,0.934979439338705,0.0353411587719471,0.2704745692810919,0.4959771441011057,0.0353011962482369,0.0086748239084716,0.0547644331151738,0.3490930269584234,0.3977860534714091,0.0676122194780557,1.0,0.6255588707096468,0.3592324059902089,0.1648786468313811,0.9600299171783276,0.0055595223406923,0.4116325536291715,0.0320647976868231,0.0572634389105794,0.8566263677841789,0.0145902112202397,0.0533230468105068,0.0872661779735784,0.0215683802248714,0.0135621501080971,0.0348413863086412,0.4879392954302112,0.2702549225545837,CC(CC(=O)OC(C)(C)C)N=Nc1ccc(N2CCOCC2)nn1,2,2.538801683,CC(CC(=O)OC(C)(C)C)N=Nc1ccc(N2CCOCC2)nn1
12428,0.5746297428880693,0.9390349095510307,0.0799105287119697,0.2475030623274986,0.5958600075697831,0.1217095227371452,0.0114411787739791,0.1114913394992254,0.3471033417444223,0.4266078415885937,0.0730915503486762,1.0,0.6343109912992521,0.3569165677367889,0.2045129734663627,0.9483487978960784,0.0870660191294308,0.5255976518684479,0.0725022898295647,0.0804105222609625,0.8565443144226695,0.0794550641473765,0.0796153739787609,0.2801160578706803,0.3891289442901873,0.0463953703618076,0.0348853729381802,0.4878849344764933,0.0953528831468656,CN(C)C1C(=O)C(C(=O)NCN2CCCC2C(=O)O)C(=O)C2(O)C(=O)C3C(=O)c4c(O)cccc4C(C)(O)C3CC12,2,2.25876875,CN(C)C1C(=O)C(C(=O)NCN2CCCC2C(=O)O)C(=O)C2(O)C(=O)C3C(=O)c4c(O)cccc4C(C)(O)C3CC12
8779,0.443431689205837,0.9398459856962252,0.0295334428630812,0.0319790877409177,0.2419520091259402,0.0447245990415352,0.1359161237985608,0.0243399786169106,0.3457017492292292,0.4635842172985345,9.134120781371808e-05,1.0,0.6710056346493736,0.3673419572785101,0.1913293118501468,0.8462730338196635,0.0159379873717463,0.5663484930375502,0.0298054991828451,0.0,0.8550223736516376,0.0,0.0288088655199683,,,0.0,0.1745516846953076,0.4879432799180305,0.0,O=S(=O)(O)CO,2,1.544478879,O=S(=O)(O)CO
190,0.5736980737820347,0.4948897997276044,0.0115204180605316,0.4707153330383204,0.1572283478293697,0.0118621935246749,0.0003787647388557,0.0136668310448265,0.3417001880200047,0.386287016586164,9.134120781371808e-05,1.0,0.6459937053042618,0.3668684761510686,0.1166336614016985,0.9964261259536964,0.0,0.5629972502590197,0.0104523984842226,0.0308318529378149,0.85461126676495,0.0,0.0114154348039426,,,0.0,0.0348050199308907,0.4880209708270806,0.2783652010695759,CNC=O,2,1.227284222,CNC=O
3672,0.3457402586230431,0.7060793893070242,0.0,0.2915349636158624,0.1611874666934929,0.0,0.0662903096465054,6.257541731269304e-05,0.345615297763056,0.2970717237550638,9.134120781371808e-05,1.0,0.6176325084941635,0.3604310176324027,0.3612174908061487,0.9646806752075362,0.0,0.6979406174439952,0.0,0.0,0.5724999574212088,0.0,0.0107786748347025,,,0.0,0.2040149762443422,0.7906298894994135,0.0,C=C(Cl)Cl,2,1.889610922,C=C(Cl)Cl
4467,0.5748236144181733,0.728805064351283,0.0180803262138997,0.2981326620751394,0.5116891827412371,0.0235816948864559,0.0660275269037667,0.0558471114619823,0.3491426254619719,0.415440323172313,9.134120781371808e-05,1.0,0.6233077096279321,0.3574483939061821,0.2183598235309681,0.9509297651032328,0.0,0.4156848913612164,0.0164041594080565,0.2437031286781474,0.8565220769105564,0.0273101298413936,0.0399324258785912,0.168784788730949,0.0123601527643702,0.0223364382171169,0.2040017885059046,0.4879539416594503,0.1561234056455274,O=C(C=Cc1ccccn1)OCCN1CCN(c2ccc(Cl)cc2)CC1,1,2.890960911,O=C(C=Cc1ccccn1)OCCN1CCN(c2ccc(Cl)cc2)CC1
1669,0.5732454806155174,0.7341524592297848,0.0103010748431283,0.2584921860612294,0.3577017321584149,0.0,0.0080758167856007,0.006170181927118,0.3524457216708676,0.2341881353730965,0.0768121510003666,1.0,0.4206387954748756,0.3600147975790597,0.0947996554786094,0.9636372659774038,0.0,0.696337917220438,0.0093460965140712,0.0264315859727644,0.4527323526794098,0.0144410045370474,0.0058689258980426,0.1017473094646768,0.0345428495674741,0.0148095695149779,0.0174248610390579,0.5357766310307556,0.1004287566246894,CCC1CCCC(CC)C1N,1,2.995229854,CCC1CCCC(CC)C1N
5935,0.5751300203979868,0.7148673976223818,0.0154041053860923,0.3543175926322433,0.2987700250050758,0.0,0.0098362009774621,0.0051008047451051,0.3545202965712822,0.3205182738833265,0.0103079165089854,1.0,0.5477532620785761,0.358180526719448,0.1837366804905151,0.9548057855164092,0.0,0.5517515712916397,0.013976042096945,0.0271096853185327,0.7151797717403846,0.0146520146520146,0.0123484280158671,0.0511884289605477,0.0072535438822354,0.0046831970833925,0.0176034852821731,0.5353845670715379,0.2905452852003697,Cc1ccnc(N)c1,1,2.732972433,Cc1ccnc(N)c1
8253,0.5750586704329501,0.7457162192513697,0.0275381539618757,0.335337840234069,0.3572963385119125,0.0373795802111224,0.0109154735396463,0.0164601013705262,0.3490464782898244,0.3975437126497758,9.134120781371808e-05,1.0,0.6711374319941064,0.3572501601104891,0.2327576593380425,0.9499984630077816,0.0058633814946676,0.5677084273707401,0.0249851834557568,0.0,0.8556468393934282,0.0115556796277628,0.0234492864526087,0.0716843065406138,0.0345428495674741,0.0060459814369954,0.0348101039825954,0.487688199093625,0.1052432159144496,O=C(NO)c1ccccc1O,3,1.310018871,O=C(NO)c1ccccc1O
12300,0.5742992888372525,0.7498890106890453,0.002565371444407,0.1188475633770206,0.4949494922703967,0.0,0.1356458183066867,0.0435574378557857,0.3545089495882886,0.3368798943804738,0.0145387629168595,1.0,0.5850444667442493,0.3568449732132944,0.2422921178551586,0.8492494176976181,0.0,0.4764450260276273,0.0114150248738348,0.2285946924582345,0.7128803825784524,0.0384008452888707,0.0273656219412313,0.2946489800922922,0.0940485987990575,0.0221647215388346,0.2040017894362711,0.5355212035172592,0.1186447832879789,CN1CCN(C2=Cc3ccccc3Sc3ccc(Cl)cc32)CC1,1,3.474463312,CN1CCN(C2=Cc3ccccc3Sc3ccc(Cl)cc32)CC1
5948,0.4395922124243521,0.9375322811031092,0.016017735901344,0.2637859553940386,0.4906312150405176,0.0252681807945478,0.0118604156921899,0.0103867997195363,0.3415594620339963,0.343145756264188,0.0474637397507181,1.0,0.4708354818347491,0.3567084928175509,0.1938384843106425,0.9473846470415028,0.0,0.5938963824418797,0.0145327849715342,0.0236892679203112,0.7123925920972528,0.0264043244041203,0.0117785854059847,0.2438750368877441,0.0654057872166478,0.0104719470304945,0.0347446882777303,0.4882607461041895,0.0,C=CCc1cc(C(C)(C)c2ccc(O)c(CC=C)c2)ccc1O,2,1.945075897,C=CCc1cc(C(C)(C)c2ccc(O)c(CC=C)c2)ccc1O
10852,0.5749616013719512,0.7395905814483151,0.011651061976682,0.29281348966359,0.3570240337563438,0.0118621935246749,0.0660853621606448,0.0062086952830543,0.3413695989232389,0.369475819653195,9.134120781371808e-05,1.0,0.7486528021960762,0.3574448953606898,0.3922481517807535,0.9507644190051484,0.0,0.5647176657567803,0.0105709308381674,0.0,0.8556951563194809,0.0161929921688284,0.0238598473485744,0.0825005609803619,0.0239506741958061,0.0052359735152472,0.2040105991649946,0.4880190352313003,0.1112014045777149,O=C=Nc1ccc(Cl)c(Cl)c1,1,2.956124544,O=C=Nc1ccc(Cl)c(Cl)c1
10271,0.4422527976485302,0.7069590525133352,0.0147667214315406,0.3006163302127174,0.3491861812274848,0.0244962839219488,0.0069182896632912,0.0112589689847476,0.3473364347149681,0.3932068354143975,0.0766292744690516,1.0,0.4742502448818179,0.3611017047450046,0.1082736177748097,0.9688704628903876,0.0059250464290919,0.5803284290950681,0.013397747885275,0.0280895348853616,0.8556537177798286,0.0,0.011233850534909,0.0267339716560422,,0.0,0.0348385451524498,0.487953029178964,0.0,CCCCCCCCC(=O)O,2,1.898289023,CCCCCCCCC(=O)O
1506,0.5740630444327579,0.9378665556639384,0.0221065341752607,0.0157046861189342,0.4906992855320223,0.0461088476255224,0.2091794921443763,0.0411368519035559,0.3489242325067526,0.3995587524128132,0.0284541076619934,0.8802096889436934,0.7802158046285828,0.3570662153158414,0.2535505397253751,0.823500106636628,0.0109853521286001,0.5305538416457347,0.0441946085738402,0.0233178474462912,0.8558964803973401,0.0542307198716745,0.0580783573620809,0.1352762783694965,0.0823457121221682,0.0215504554975786,0.5908965436845841,0.487971617193064,0.0606066977327558,CCOP(=S)(OCC)SC(CBr)N1C(=O)c2ccccc2C1=O,0,4.38650392,CCOP(=S)(OCC)SC(CBr)N1C(=O)c2ccccc2C1=O
9769,0.4423136454134491,0.9390056667649568,0.0220748629228607,0.0196548653203481,0.4245720491769735,0.0468807444981213,0.1429330781681578,0.025633344932228,0.3473071387997659,0.4336817663018278,0.0084416787880885,0.8703028164043198,0.6927813314459229,0.3572488841031836,0.2242216267848294,0.826598607963395,0.0179856233263009,0.5173608191622137,0.0350783929886316,0.0622072743309023,0.855681438680879,0.0051802694592421,0.0368708129363782,0.0759714242132235,0.0345428495674741,0.0069812980203296,0.1748346218612666,0.4879260784511994,0.0,COP(=S)(OC)C(C(=O)O)c1ccccc1,2,1.762179893,COP(=S)(OC)C(C(=O)O)c1ccccc1
298,0.5760514094210147,0.9364519232502992,0.0337259248995427,0.2605597919746965,0.4891922603687855,0.0600466860620854,0.0101602171576538,0.0367450078235582,0.3417450600696437,0.4297624015041683,0.0591645062370716,1.0,0.5754744106116029,0.3580341302073315,0.1645456112588301,0.9537509062780328,0.0171739162374941,0.4096925945246505,0.0305993067653238,0.0517788028056728,0.8566138213962421,0.0178018251803365,0.0370457950063098,0.1070298751812797,0.115246899182363,0.0055535885681167,0.0348513158278482,0.4877148114377188,0.0548404807334152,C=CCON=C(CCC)C1C(=O)CC(C)(C)C(C(=O)OC)=C1O,2,2.155616804,C=CCON=C(CCC)C1C(=O)CC(C)(C)C(C(=O)OC)=C1O
95,0.5890216823031615,0.7115208614106429,0.0150636394227914,0.2866735550041594,0.3558880310832987,0.0,0.0109455060359361,0.006170181927118,0.3526117221298914,0.2846533501161153,0.0286976568648714,1.0,0.5029106667852993,0.3572458543148628,0.1517084689261053,0.9500443952225518,0.0,0.6018784821735372,0.0136671395987859,0.0264315859727644,0.5753304759572848,0.0063445084526332,0.0117919028924659,0.072781755316891,0.0072535438822354,0.0069812980203296,0.0183507559954788,0.5299747872974577,0.201782432816947,CC(Cc1ccccc1)NN,0,3.645263296,CC(Cc1ccccc1)NN
2505,0.5769768749435971,0.7034288614370479,0.0107009244046794,0.4180479703364989,0.2666720494210046,0.0,0.0079854786815433,0.0192645932147105,0.3252442442280606,0.3385385360376204,9.134120781371808e-05,1.0,0.5453926297511543,0.3597792879120058,0.1580780220652434,0.96287209900598,0.0,0.4632287809706798,0.0097088773549325,0.115368114465509,0.7230471446340686,0.0,0.0121844953368416,,,0.0,0.017782925199796,0.5348755755933678,0.3276435712526138,CN(C)/C=C/C#N,2,2.007,CN(C)C=CC#N
3712,0.575183004841797,0.715465090597589,0.0231714800372137,0.3262402100772447,0.3207102610655415,0.0237243870493498,0.0060575192524694,0.0179046753964007,0.3489077710510237,0.4193897286276496,0.0197823962175663,1.0,0.7140012011608955,0.361608046126311,0.2157759345979841,0.971738560130155,0.0059863973747327,0.5505463344184662,0.02102332932239,0.0249872344322208,0.8558318992110387,0.0179449798006093,0.0246598668630297,0.0268512759476997,0.0217606316467063,0.0043017912072007,0.0348149964307736,0.4879713040536858,0.2729082055064863,CC1=NC(=O)NC(=O)C1,3,1.100723317,CC1=NC(=O)NC(=O)C1
7247,0.5735982097926795,0.7521285195076165,0.0120707060709831,0.2830536185169877,0.4389759547660798,0.023439002723562,0.0115736442960893,0.0328225726920157,0.6323527655380139,0.3430721893520286,0.0185727532186544,1.0,0.5522480377342038,0.3570208437747488,0.1899362402711699,0.9489098653898604,0.0,0.3833864627173067,0.0109516711265961,0.0816021877400204,0.8536924849219872,0.0369028117224083,0.0202279739790748,0.1778518042177534,0.0391923478606474,0.0281224621377707,0.0347627952860712,0.4881890185727799,0.0737629207173222,C1=Cc2cccc(OCC3CNCCO3)c2C1,2,2.663462527,C1=Cc2cccc(OCC3CNCCO3)c2C1
5634,0.5747171722259596,0.755562640530015,0.0197193135256042,0.3156373784613576,0.5204839911477848,0.0468780054471241,0.0121626884683557,0.0333411668070017,0.3524308730537348,0.3964337927611802,0.029998971518738,1.0,0.5561893966565256,0.356229877206536,0.2009748446152625,0.945126382078601,0.0,0.3761708469045921,0.0178912016666367,0.0765625092641125,0.8541442809920917,0.0411138811607434,0.032350909814677,0.2816131448010273,0.153102278403228,0.0132828574055383,0.0347860837778406,0.4881693287305003,0.0475412219074323,CCOc1ccc(Cc2nc(C)cc3cc(OC)c(OC)cc23)cc1OC,2,2.2727147480000003,CCOc1ccc(Cc2nc(C)cc3cc(OC)c(OC)cc23)cc1OC
10576,0.5884794992066162,0.7360295777098237,0.0493002632672855,0.3141775401086046,0.5167477054040186,0.0468336806959526,0.0089410075307729,0.08456167745393,0.3472141335642026,0.511004232316947,0.0205244918101572,1.0,0.6734265890564306,0.3591258955509482,0.179118207327379,0.9592988784578428,0.0048868076169572,0.4417251999290981,0.0447298001113485,0.1717903167317382,0.9952020520167504,0.0307832033890681,0.071584516204404,0.1134233608321431,0.0152511479162164,0.0188603134383639,0.0349635963181075,0.4852833656699568,0.2908896773978669,CCN(CC)C(=O)N1CCN(CC(=O)N/N=C/c2ccc([N+](=O)[O-])o2)CC1,1,3.677,CCN(CC)C(=O)N1CCN(CC(=O)NN=Cc2ccc([N+](=O)[O-])o2)CC1
8700,0.4395927250296105,0.7148673976223818,0.016017735901344,0.3538619462558706,0.2987700250050758,0.0252681807945478,0.0106876645390896,0.0103867997195363,0.3545202965712822,0.3637056648457311,9.134120781371808e-05,1.0,0.564578426954179,0.3574450433600231,0.2242810653906773,0.950923826853383,0.0,0.6306461663973111,0.0145327849715342,0.0265388823119662,0.7123815333488878,0.0146520146520146,0.0116086939866258,0.0659836393778577,0.0072535438822354,0.0060459814369954,0.0347446484361402,0.4882608159879825,0.0,Oc1cccc(O)c1,2,2.248044266,Oc1cccc(O)c1
6232,0.44229652991237,0.7265251092592191,0.0140659949721886,0.2899756702500674,0.4096665631561611,0.0353011962482369,0.0106831306380803,0.019454453114988,0.3490545162314818,0.3939797219666834,0.0205244918101572,1.0,0.5255141591653913,0.3574631244811889,0.1748604215900388,0.9510662563779184,0.0,0.3839810294434502,0.0127619834413893,0.0,0.856538036541506,0.0063445084526332,0.019030668625491,0.0702555930175695,0.0140064392381388,0.0069812980203296,0.0348413595557769,0.4879392831022453,0.0,CC(C)C(=O)OCCOc1ccccc1,3,1.443538345,CC(C)C(=O)OCCOc1ccccc1
850,0.4425938570552059,0.5093754335764791,0.0208238484530572,0.3221388360094654,0.2904098105702824,0.0471633897729119,0.0035845914646782,0.0265055141974393,0.3415587539033361,0.4784844752579119,9.134120781371808e-05,1.0,0.6066022298048526,0.3640385744290583,0.1845615865204721,0.9829864516503948,0.0,0.4134068549744784,0.0188933388408972,0.0,0.8555788258929097,0.0,0.0240657879523545,,,0.0,0.034857667089768,0.4878632908660631,0.0,O=COCCOC=O,2,1.89322882,O=COCCOC=O
1275,0.9969802105016774,0.9364946520734118,0.0359033235020487,0.0568411285006193,0.512488286176906,0.0764381010504321,0.1356892635848213,0.0201201167708079,0.3253477689830127,0.59830254777526,0.0245567365447023,1.0,0.9180586380470388,0.3572463372836787,0.3761885599386191,0.8487498528921448,0.060114817011333,0.2783671381019375,0.032574845997737,0.0,0.9971403846823984,0.0513015990387741,0.0841838299652009,0.0990790587602909,0.1192486314362752,0.0204178352414557,0.2040105894070941,0.4130334379517568,0.1883623525071168,N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1[S+]([O-])C(F)(F)F,1,3.651627854,N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1[S+]([O-])C(F)(F)F
12082,0.5742801899521919,0.9409893381453523,0.0331400067301411,0.0309072566812584,0.5400736686157345,0.0326887160952503,0.1359880858291473,0.0522845743791425,0.3455603809200933,0.3897260067978829,0.0501859128971251,1.0,0.6458854297290028,0.3574195944219412,0.2112819069461096,0.8447466755921044,0.0097643157379881,0.49417414009495,0.0421651909987248,0.124721693451224,0.8557206198393733,0.0435928064358653,0.0517304932458838,0.2976075925553851,0.0708704092428423,0.0327824671368452,0.1745520463380957,0.4879327891923635,0.1299504043144169,CS(=O)(=O)c1ccc2c(c1)N(CCCN1CCC(C(N)=O)CC1)c1ccccc1S2,2,2.659505111,CS(=O)(=O)c1ccc2c(c1)N(CCCN1CCC(C(N)=O)CC1)c1ccccc1S2
5329,0.5815754230960117,0.7296103906524642,0.020732793602407,0.2699874062508723,0.4227710655985557,0.0239002950862021,0.1358646992809207,0.0168238789915244,0.3472785915524878,0.4211200721765767,0.0103079165089854,1.0,0.6858355287085237,0.3570623933220556,0.2461651791882363,0.8452626745778454,0.0048868076169572,0.390905133601262,0.0303370988308399,0.0530777646239325,0.9952010856128324,0.0094099417609976,0.0302251119790845,0.1176549097924945,0.011514283189158,0.0060459814369954,0.1745121574796832,0.4852874148537367,0.0787776962691375,CCOC(=S)/C=C/c1ccc([N+](=O)[O-])cc1,2,2.388,CCOC(=S)C=Cc1ccc([N+](=O)[O-])cc1
5687,0.5731418767993361,0.9409821591826678,0.0238167818048654,0.0319152836408182,0.3398833024598953,0.0208265225705754,0.1359209494818439,0.0085720004606992,0.3458203073303492,0.4144960331286803,0.0073150520623366,1.0,0.7409841991595086,0.3574733678194227,0.2400831415191681,0.8463207316418938,0.0099489743934044,0.5450615428468093,0.024618810725382,0.0,0.8550191816141752,0.0044862449501523,0.023862098277945,0.0392661070671372,,0.0069812980203296,0.1745509644871804,0.4879909187017478,0.1054675332796525,NS(=O)(=O)c1ccccc1,2,2.200362311,NS(=O)(=O)c1ccccc1
8685,0.3445405384856297,0.5067453982125402,0.0,0.2899300298214003,0.2654883583347613,0.0,0.0660243445961658,0.0060065829364983,0.3524258177424204,0.2037318184897152,0.0482058353433089,1.0,0.4446878179643812,0.3613962141509425,0.1110442793078816,0.9702967494045546,0.0,0.7351128043388124,0.0,0.0257235867297421,0.3093287279865194,0.0,0.0056505834416551,,,0.0,0.2040017800355766,0.7924430960176057,0.0,CCCCCCCl,3,1.236332086,CCCCCCCl
1816,0.4421556613498563,0.9378639759416688,0.0140659949721886,0.0244088737893921,0.4236177686972038,0.0336788742236962,0.1391438294731831,0.0125568472078431,0.3516292527231827,0.4991269644418377,0.029998971518738,0.8608999788240276,0.6396642228746398,0.3574632362467783,0.1882377870297545,0.8419626768605429,0.0067472271147498,0.4547904182118803,0.0253731075232125,0.0251673370741379,0.8547006589180098,0.0063445084526332,0.0331900528338408,0.0437713734641514,,0.0069812980203296,0.1745771084851976,0.4881261277652531,0.0,CCCSP(=O)(OCC)Oc1ccccc1,1,2.94564381,CCCSP(=O)(OCC)Oc1ccccc1
2588,0.4424336209625543,0.7419774172705149,0.0411963815594132,0.2610482107685593,0.3742181159472137,0.0733461596029526,0.0065507895445391,0.0526194121509113,0.34179941921578,0.446081097997795,0.0361190704168532,1.0,0.6121723106584304,0.3613654970391807,0.2008973728073657,0.9698597191057612,0.0301598828158465,0.4226139725999845,0.0373772022772579,0.0,0.8565760916746248,0.0394919525275693,0.0355036181403548,0.0259059694501715,0.088255949006193,0.0160748009946256,0.0348519500291009,0.4879050612439686,0.0,O=CC(O)C1OC(=O)C(O)C1O,3,1.216,O=CC(O)C1OC(=O)C(O)C1O
593,0.609006272125413,0.7398984951794181,0.0343197608820443,0.1180087533228546,0.3987293496807328,0.0118621935246749,0.1356450425827321,0.0322767404039066,0.3473360788554145,0.3381330270148203,0.0379285873705743,1.0,0.7074202259142977,0.3626053433650832,0.1791543053093574,0.8493959302183304,0.0,0.5361217077254948,0.0402255706614464,0.0818885914147893,0.8556404653642654,0.0176865462444915,0.0451171496734058,0.0419685698088556,0.0029014175528941,0.0061562224411596,0.1745016943028432,0.4880205868927891,0.4417130303788556,CCn1nnnc1CSCCC(N)=O,2,2.634037715,CCn1nnnc1CSCCC(N)=O
1212,0.5815759478334093,0.9378689153258511,0.024386864348067,0.0199829923605505,0.4542128670999887,0.0345652543005936,0.142933073556151,0.0174388678788939,0.3472619272691462,0.4364038232975559,0.0397479994135888,0.8872497057692279,0.7829944288936909,0.3574364302211331,0.2287231129454718,0.8266033262793394,0.0113303481514816,0.4283719290785728,0.0371760564645031,0.0800346241727178,0.9952012758669192,0.01366484520812,0.0503889157564952,0.0837661597312373,0.028336852384863,0.0052359735152472,0.2040017900388031,0.4852863715326705,0.0663161667195304,CCP(=S)(Oc1ccc([N+](=O)[O-])cc1Cl)OC(C)C,0,4.005043701,CCP(=S)(Oc1ccc([N+](=O)[O-])cc1Cl)OC(C)C
4160,0.5956335993183786,0.93786396357776,0.0223163562224113,0.0212426075163691,0.4125587997946466,0.0335766908642588,0.1429065784395468,0.0237285340287586,0.351628784668638,0.470357910885343,0.0307410671113289,0.877550645867156,0.7514183354878611,0.3597039240315703,0.181854208005926,0.8269888481054445,0.006668792743928,0.4698385020734354,0.0352974982489538,0.1031005614713809,0.8541227066202096,0.0109890109890109,0.0461907964765809,0.0268512759476997,0.0072535438822354,0.0098926564298893,0.1748346612081169,0.4882696014322231,0.166329473140082,CCOP(=S)(OCC)Oc1cc(C)[nH]n1,0,4.319210194,CCOP(=S)(OCC)Oc1cc(C)[nH]n1
2601,0.4422699020002349,0.9352206906700984,0.0104119242265286,0.2640635755119049,0.3953040135722736,0.0235816948864559,0.0098551936323619,0.0127756549743119,0.3490144594171245,0.3923406634890057,0.0613907930148442,1.0,0.4653488765389402,0.3582610233975147,0.1188102230335739,0.9550041520988664,0.0,0.4114708779612746,0.0094466694204486,0.0236892679203112,0.8565198867989149,0.0,0.0122352589049403,0.0290392185268768,0.0140064392381388,0.0,0.0348392793470541,0.4879543361479028,0.0,CC(C)=CC(C)(C)COC(=O)C(C)C,3,1.578,CC(C)=CC(C)(C)COC(=O)C(C)C
7815,0.4428635853023661,0.9378638502820036,0.0177200657178487,0.0307405294091948,0.4543544985569658,0.0448711045117825,0.1357305595098404,0.014436951364793,0.3513520445469514,0.5700782172813886,9.134120781371808e-05,0.828313630915767,0.7912971461555323,0.3571011955144322,0.3196011304752074,0.8698212453878492,0.007764696462892,0.4712360976530267,0.0196009410750525,0.1107611870146994,0.855106082969918,0.0174717961865183,0.0554053438819046,0.1038034652613759,0.0737783374074686,0.0045344860777466,0.2040281791213112,0.4881025225737929,0.0,COP(=O)(OC)O/C(=C\Cl)c1cc(Cl)c(Cl)cc1Cl,2,1.961,COP(=O)(OC)OC(=CCl)c1cc(Cl)c(Cl)cc1Cl
3278,0.4394281967154909,0.756381091042506,0.008008867950672,0.2815157253333656,0.4130332461131006,0.0126340903972739,0.0113095900839932,0.0052246875684245,0.3524255349995688,0.3316289142681812,0.0773713700616424,1.0,0.4353841900332044,0.3569659705553531,0.1384816469775592,0.948628426816864,0.0,0.6044484845775249,0.0072663924857671,0.0,0.7122298402412754,0.0128886858791925,0.0059096688084002,0.1338607799409764,0.0823457121221682,0.0052359735152472,0.034735400521596,0.4883121910730457,0.0,CCC(C)c1cccc(C(C)CC)c1O,2,2.273167588,CCC(C)c1cccc(C(C)CC)c1O
13319,0.5742317587853563,0.7525612374143819,0.0122448979591836,0.2695958783151255,0.4541853342980667,0.035158504085343,0.1358647466984111,0.0458689592838735,0.3490215292566144,0.4183807357793663,9.134120781371808e-05,1.0,0.6219825092556702,0.3570507819611365,0.1898704314461045,0.8452668891750011,0.0,0.3766056907792352,0.0226360877139419,0.0616637058756298,0.8539942549778489,0.0138140518913122,0.0312913908951733,0.1177118916257613,0.0573109837035973,0.0045344860777466,0.1745121586379118,0.4881685464360414,0.0651458188107096,COc1cc(/C=C/C(=S)N(C)C)cc(OC)c1OC,1,3.701,COc1cc(C=CC(=S)N(C)C)cc(OC)c1OC
9755,0.9965234075069438,0.9361515274475628,0.0084166353253231,0.2753920836490462,0.4811224922058126,0.0443065588501541,0.0112999294790474,0.0138657597339222,0.3524413190382766,0.4641642115938241,0.0278692943888868,1.0,0.6193687197862766,0.357073916363177,0.2100774466227479,0.949195528112868,0.0177114158212858,0.4961655612649974,0.0076363571056554,0.0883670760760305,0.9966173083615067,0.0142371844173924,0.0299081429914631,0.1658585360630279,0.028336852384863,0.0130272794573251,0.0608763312478808,0.4131884625999793,0.0575890063640426,COC(CNCc1ccccc1)c1cccc(C(F)(F)F)c1,2,2.2541381680000003,COC(CNCc1ccccc1)c1cccc(C(F)(F)F)c1
596,0.5886823551116092,0.7653338446911095,0.0314772659791365,0.3023426539326618,0.5155962863336483,0.0235816948864559,0.0093550311547986,0.053581434988472,0.348873674106441,0.4790957156519103,0.0379892600421372,1.0,0.6417646030599342,0.3586315992828631,0.2081894333052436,0.9571844009508088,0.006048062309157,0.4332215920022629,0.028559113521668,0.0843731242291121,0.8566018783020195,0.0430101868733009,0.0544958437816696,0.2061309226426453,0.054833922041285,0.016627020339818,0.034844155231639,0.4879119406247372,0.2609402120156606,O=C1OCCN1N=Cc1c(N2CCCCCC2)nc2ccccn2c1=O,2,2.550714979,O=C1OCCN1N=Cc1c(N2CCCCCC2)nc2ccccn2c1=O
7297,0.5761072078853748,0.939059898224812,0.0251786456580692,0.0205487665189935,0.5311187712087699,0.0462153613545281,0.1429098214564507,0.0527063764447742,0.3490602514078924,0.4924629016568199,0.1059776857187001,0.8767091172484617,0.686747601787911,0.3602526533061695,0.167715052341015,0.8270220286054885,0.0126412114032163,0.5349842961012414,0.0560693953054003,0.0809527068308906,0.8568853845276542,0.0216174333689273,0.0734556010393635,0.0649150736482285,0.009937452469845,0.0343816572079084,0.1748353597405683,0.487663477185197,0.1363699277827639,CCC1(CC)COP(=S)(N(SN(C)C(=O)ON=C(C)SC)C2CCCCC2)OC1,3,1.78145198,CCC1(CC)COP(=S)(N(SN(C)C(=O)ON=C(C)SC)C2CCCCC2)OC1
11306,0.5956890069799543,0.7538911363291523,0.0252697005087194,0.3251603386060161,0.3765721300780331,0.0,0.0117491925315096,0.0103709377474063,0.3527266475681664,0.3659142856097563,9.134120781371808e-05,1.0,0.5930690893729846,0.3564715966841338,0.2371170330978649,0.946333150766271,0.0,0.5534935219352637,0.0229270307645336,0.0471268450854866,0.7339632407809977,0.0220989586662641,0.0255843034699145,0.0927653101892381,0.0345428495674741,0.0091875655461438,0.0187762511920589,0.5276540013998646,0.4013141720693826,NNc1nncc2ccccc12,1,2.932766683,NNc1nncc2ccccc12
4233,0.5886719115205226,0.7512434415369162,0.0305429640333339,0.2853111910752521,0.5094816335824228,0.0353011962482369,0.0115677511045962,0.0298458369645988,0.3473376074672448,0.455472370730365,0.0389142321660431,1.0,0.6136083317917213,0.3568633193995684,0.2266478986427493,0.9481907930028288,0.0,0.4198478308598184,0.0277114275964871,0.103848099426138,0.8556909623617631,0.0411953956780074,0.0393713911964322,0.2893205051627868,0.1619156811006562,0.0179852522722311,0.0348120116724118,0.4879966588222056,0.1511614487271966,CC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2CC1C)OCO3,1,3.2270880510000004,CC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2CC1C)OCO3
12765,0.5765687738231831,0.7413949283494176,0.0434014925077693,0.1126850043062913,0.4597825658110472,0.0118621935246749,0.1358733953818093,0.03489884104006,0.3491303593288235,0.3886097559221962,0.0470873972207573,1.0,0.6898651592446203,0.3604170891182566,0.2005094395246787,0.8450732717584893,0.0,0.5245206510634401,0.0495213807223289,0.104489174552847,0.8556561536279313,0.0501795772660646,0.0514355068024025,0.1125327078708284,0.0607866337311042,0.0497798029060383,0.1745125520629733,0.4880202743922047,0.3831604051579791,NC(N)=Nc1nc2c(s1)CN(C(=O)NC1CC1)CC2,2,2.544621417,NC(N)=Nc1nc2c(s1)CN(C(=O)NC1CC1)CC2
10935,0.5732470129274223,0.7280619901981665,0.0103010748431283,0.2890320283221495,0.339655642293069,0.0,0.0110162565237033,6.257541731269304e-05,0.35295521192394,0.3031341607608989,0.0292568759261472,1.0,0.4643473538548384,0.3571773147882387,0.1566176318341345,0.9497493387377736,0.0,0.6039345649860848,0.0093460965140712,0.024880933399369,0.5771579517844492,0.0115556796277628,0.0058290923896417,0.0912074114891395,0.0190096627068851,0.0060459814369954,0.0174252429087448,0.535776557607491,0.1097218404565544,CC(C)c1ccc(N)cc1,2,2.137572582,CC(C)c1ccc(N)cc1
11979,0.57471596933131,0.7478586986265949,0.0198697519745046,0.1126591979806745,0.4854883040786825,0.0244962839219488,0.1358735946884585,0.0162971983125401,0.3473392699673425,0.4061046837044575,0.0095658209163945,1.0,0.6701089410735881,0.3571769261440199,0.3024298497079599,0.8450407076587959,0.0059250464290919,0.5546895888751467,0.0281711894542123,0.0919866325721348,0.8556549484315553,0.0437303214313051,0.0310599129868404,0.2527832051330017,0.1032935427684409,0.0384663147638081,0.2040017892030552,0.4879528116679305,0.0595249096160245,O=C(O)Cc1sc(-c2ccccc2)nc1-c1ccc(Cl)cc1,1,2.906537878,O=C(O)Cc1sc(-c2ccccc2)nc1-c1ccc(Cl)cc1
1990,0.5886430730455194,0.7277941732822019,0.0023832617431065,0.3354589417881265,0.2786395060815158,0.0,0.003984112670837,0.0301627177408621,0.3524447762717526,0.2507163873146031,0.0205244918101572,1.0,0.4939009570035041,0.3637044826059611,0.0948712512688976,0.98179027130307,0.0,0.5652790522892384,0.002162317487114,0.0572634389105794,0.7260307430064005,0.0103605389184842,0.0135886223365817,,,0.030781112205798,0.0183670526567049,0.5304579168575062,0.3654008334098757,CCN1CN1CC,2,1.398656004,CCN1CN1CC
11019,0.4415084637322848,0.7381929583011402,0.0468021932342287,0.2606702020351115,0.3686470853775571,0.0750326455110445,0.0065239134755822,0.063588153177488,0.3417984244716772,0.3829808922031847,0.0361190704168532,1.0,0.5845240895729156,0.3613602099317394,0.1437221208032382,0.9698188927508564,0.0307927322394394,0.5402754792348615,0.0424633178283435,0.0,0.8546109244706303,0.0,0.034179012472321,0.0466574788514509,0.0575264994862477,0.0,0.0348159250569397,0.487996225223543,0.0,O=CC(O)C(O)C(O)C(O)CO,3,1.255605303,O=CC(O)C(O)C(O)C(O)CO
6319,0.5886682759921287,0.7372674560778973,0.0129337476988855,0.3261583833826979,0.3906769063488693,0.0118621935246749,0.0106823740058025,0.0118079119597956,0.3491646042542317,0.3663291668445562,0.0197823962175663,1.0,0.6032180694733456,0.3574514923923261,0.2269793496378249,0.9510930833246188,0.0,0.5355887699919706,0.0117347030405344,0.0249872344322208,0.855651619893509,0.030314649776419,0.0198956818155108,0.0857363792336275,0.0190096627068851,0.0216657992066523,0.0348051331213699,0.4880207634967022,0.2030597201496799,CC1=NN(c2ccccc2)C(=O)C1,2,1.958886852,CC1=NN(c2ccccc2)C(=O)C1
4525,0.602719883496482,0.759867985219208,0.0243353985629169,0.2753089237574329,0.5758542742581363,0.0,0.0125296796790509,0.006678571760182,0.3524355343601554,0.3656518270557349,0.0788555612468242,1.0,0.5010063084654292,0.3559489828683738,0.1972882205365935,0.9437369739249404,0.0,0.5297163053076872,0.0220793448393527,0.052195141998033,0.7404559414842788,0.0501712749746067,0.0342254878004622,0.4153926920836033,0.1385821341112159,0.0218624224669849,0.0191736345472248,0.5251143147830195,0.1741165556975187,CCCCC(CC)CNc1ccc2ccccc2c1N=Nc1ccc(N=Nc2ccccc2C)cc1C,2,2.252194602,CCCCC(CC)CNc1ccc2ccccc2c1N=Nc1ccc(N=Nc2ccccc2C)cc1C
4348,0.5746791808325524,0.9374783744636892,0.026580098576773,0.0569199208601688,0.3179238230503187,0.0238980764709598,0.1357080545737974,0.0269114943142809,0.3472625762268633,0.3937095448896965,0.0275291355380874,1.0,0.6775642232992325,0.361185866027809,0.1472090146043337,0.8484245913626826,0.0216588352966412,0.2618192410817361,0.024115946193495,0.0,0.9948837164836984,0.0,0.0231831077191681,,,0.0,0.1745091606953985,0.4882773546790299,0.1163178820204972,C[S+]([O-])C(C)(C)C(=N)O,3,1.173769056,C[S+]([O-])C(C)(C)C(=N)O
12496,0.442862971494512,0.937864334963126,0.0177200657178487,0.0307404563886598,0.4545103208284318,0.0448711045117825,0.2091796034560507,0.014436951364793,0.3513481744468471,0.5701491952296854,9.134120781371808e-05,0.8283711085549487,0.83646015635457,0.3571031691575463,0.3264912039504266,0.8698212336952013,0.007764696462892,0.4727511460807276,0.0196009410750525,0.1085188238341649,0.8551071828183554,0.0154168328399009,0.0552041126234168,0.0953070480613632,0.0701041921780055,0.0052359735152472,0.5908965433853549,0.4881025294409036,0.0,COP(=O)(OC)OC(=C(Cl)Br)c1ccc(Cl)cc1Cl,1,3.583839447,COP(=O)(OC)OC(=C(Cl)Br)c1ccc(Cl)cc1Cl
6586,0.5770545434381422,0.754207588860759,0.0164730101545952,0.1160751583441914,0.4680934433444232,0.0,0.1357764062003489,0.015533091106279,0.3253642633410512,0.37533511978834,0.0078380805283348,1.0,0.7005141988384174,0.3572473522518196,0.3232068682699683,0.8478523916486874,0.0,0.4985405833304329,0.0331208132037858,0.1243267119766377,0.7231553641316425,0.0397855049107556,0.0392972813169732,0.1733125902553921,0.0654095241471157,0.0768778230665943,0.2040017905998485,0.5348631276993226,0.1855114687594927,N#CC(=C1SCC(c2ccccc2Cl)S1)n1ccnc1,2,2.690687897,N#CC(=C1SCC(c2ccccc2Cl)S1)n1ccnc1
7785,0.4433318417749834,0.7574933436602879,0.0416476969061145,0.3286383353835134,0.4424853523435099,0.0943267795458238,0.0086357737859438,0.0385740770300856,0.3468282925088265,0.5225610805426201,0.0205244918101572,1.0,0.610085807459044,0.3592872525599534,0.2101652512104132,0.9596167052818482,0.0351331138751039,0.4123773772869771,0.0377866776817944,0.0605793367357737,0.8575962616869649,0.0,0.0482632351615023,,0.0936448175713002,0.0,0.0348969583707677,0.4878579698060584,0.0,COC(=O)/C(OC(C)=O)=C(\OC(C)=O)C(=O)OC,3,1.4380000000000002,COC(=O)C(OC(C)=O)=C(OC(C)=O)C(=O)OC
10848,0.4422985119670797,0.7079807361878627,0.0153724341336922,0.2838970562948658,0.4922082215694602,0.0353011962482369,0.0089586357582852,0.0256248614226001,0.3491376043751149,0.3910344269204575,0.1519575647313776,1.0,0.457219597258641,0.3591371986853602,0.1195295325537871,0.9592939946034046,0.0,0.4137259498732469,0.0139473069808372,0.0280895348853616,0.8565351688213323,0.0125062767852494,0.0186348992906595,0.065934527604705,0.0048356959214902,0.0052359735152472,0.0348414333983482,0.4879393525167137,0.0,CCCCCCCCC=CCCCCCCCC(=O)OCC1CO1,2,1.983057064,CCCCCCCCC=CCCCCCCCC(=O)OCC1CO1
12204,0.4397649739445184,0.7042389400441846,0.024026603852016,0.2821020794557795,0.2920513742951754,0.0379022711918217,0.006195021473036,0.0350769164596125,0.3524257668702755,0.2890491461857132,0.0280472329272353,1.0,0.527133252593837,0.3616614297692133,0.1004486864036829,0.9715108867908075,0.0060587090966886,0.6919051878584905,0.0217991774573013,0.0289035036829259,0.711484004872257,0.0,0.0169868813114675,0.0329918196889288,,0.0,0.0347541482990274,0.4882590152029585,0.0,OCCCC(O)CO,3,1.187621943,OCCCC(O)CO
11219,0.5815990758895293,0.9377827242766784,0.0453611512500247,0.250143918467356,0.633450703981343,0.0593441834973329,0.0119517585526974,0.0614863154524607,0.3417390801438508,0.4296657831398617,0.0463453016281665,1.0,0.5803131297724461,0.3570350800827203,0.2195368552035621,0.9490255297654784,0.0398568427280068,0.4058903030854486,0.0411558700454373,0.2433622116795177,0.9952032094129358,0.0500544766139701,0.0642470491352119,0.5786959173916084,0.2346521642855661,0.0416205225846348,0.0349656043101333,0.4852837381273224,0.1053842095327036,C=COC(=O)C1C(C)=NC(C)(c2ccc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2)C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1,2,2.660744719,C=COC(=O)C1C(C)=NC(C)(c2ccc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2)C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
1107,0.5736088516216544,0.73958590896322,0.0182782715414002,0.2969283106449915,0.3990781509952312,0.0237243870493498,0.066027272578212,0.0118802508362567,0.3472813261197543,0.3633164627731268,0.0197823962175663,1.0,0.6754587963910964,0.3574487314112904,0.2431514571262269,0.9509284606180602,0.0,0.5217319374233343,0.0165837538837305,0.0,0.8558171696749618,0.0125062767852494,0.0239690893967958,0.0946254179476032,0.0349164124699611,0.0060459814369954,0.204001783877278,0.4879712938432246,0.0895742416469647,CC(=O)CC(=O)Nc1ccccc1Cl,2,1.648007216,CC(=O)CC(=O)Nc1ccccc1Cl
1113,0.4409337402789817,0.9358430093786848,0.0219244244739602,0.2602361148602024,0.4885237165637037,0.0690922541208429,0.3192155075440597,0.0549371723612622,0.3538194774333996,0.6202358311305189,0.0613907930148442,1.0,0.5901114949453445,0.327135118625837,0.1510280989656261,0.5151549011919289,0.0145338598211771,0.4780213463120731,0.0198918841256442,0.2444888258584892,0.8550778905534063,0.0343505237108376,0.0547974513435319,,,0.0104719470304945,0.0348278898917378,0.4881746191919345,0.0,CC1(C)COB(OCC(C)(C)COB2OCC(C)(C)CO2)OC1,3,1.640843033,CC1(C)COB(OCC(C)(C)COB2OCC(C)(C)CO2)OC1
8657,0.5749600878064169,0.7412473328851271,0.0087095944100239,0.1153923753069104,0.3978895663397068,0.0,0.1357576836212315,0.0040623049410237,0.3490862658018676,0.4117409095727646,0.0768121510003666,1.0,0.563276171042492,0.3602014103948303,0.1493353428723299,0.8480499236402946,0.0,0.493290099852815,0.0180456529157163,0.0787070694892123,0.8556798982538932,0.0125062767852494,0.0197537782702469,0.0331096294904236,,0.0221611265404719,0.1745136283296133,0.4880199666748183,0.0973586939638581,CCCCCCCCn1sccc1=O,1,2.801454604,CCCCCCCCn1sccc1=O
3121,0.4395604440271223,0.9351936856217848,0.00365407074566,0.0249887091529695,0.2946231170265869,0.0109504058776372,0.6409830603615438,0.0207124829682612,0.3524214982876648,0.3186328402351499,0.029629283731155,1.0,0.6035129404101505,0.3637467151186431,0.1606777465331716,0.4902351908629657,0.0082557247140177,0.4576499002973395,0.0033153140209407,0.0529790063487971,0.8531399436745765,0.0,0.0189454344743798,,,0.0,0.2040017822812748,0.4883092583858497,0.0,CCO[Si](C)(C)CCl,2,1.993498806,CCO[Si](C)(C)CCl
12110,0.5763470034753617,0.7521078023605008,0.0244937548249173,0.3301534532108632,0.43897595476608,0.0,0.0109064066856505,0.0168803142338556,0.6191335355985276,0.3801725325808832,0.0097486974477096,1.0,0.5776632192281941,0.3572735556206029,0.2212898841177868,0.9501845981608262,0.0,0.5549121728282693,0.0222230204198918,0.0286317194552897,0.7170075957601243,0.0369028117224083,0.0340207988221894,0.1179053606612231,0.0391923478606474,0.0192342221188347,0.0177095962839777,0.5352147048188541,0.3766931565544439,c1ccc(CNc2ncnc3c2NCN3)cc1,2,2.034324728,c1ccc(CNc2ncnc3c2NCN3)cc1
5806,0.5748927258736829,0.7592628789919323,0.0422415328886161,0.0948952675408061,0.4959654568635747,0.0505363615890956,0.139072409388398,0.0307874826773449,0.3524454746090387,0.3680494759664996,0.0570002174260827,1.0,0.6888211596946366,0.357869068293371,0.2178265500869475,0.835037059716223,0.0,0.5363397446306433,0.0565004220470178,0.1532315424442235,0.7156600398725926,0.0333500714273318,0.0500371442409742,0.1673199037417133,0.1048788552505117,0.0070247956250888,0.1753677647387353,0.4882607287727681,0.1043407210810462,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O,2,1.964353929,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O
5097,0.4395916324242508,0.7407056353047023,0.016017735901344,0.264695344564252,0.4658311965093149,0.0252681807945478,0.0113956972823655,0.0103867997195363,0.3524447209061827,0.3387584971869606,0.0569382194592989,1.0,0.4760734024146611,0.3570860691364417,0.1830682707244339,0.949227985892784,0.0,0.6072245748968914,0.0145327849715342,0.0,0.7123649999990439,0.0231113592555256,0.011700346132892,0.2732653442923673,0.0726556814345314,0.012091962873991,0.0347446719594832,0.4882607461240771,0.0,CC[C@H](c1ccc(O)cc1)[C@@H](CC)c1ccc(O)cc1,2,2.1309317180000003,CCC(c1ccc(O)cc1)C(CC)c1ccc(O)cc1
13142,0.4413917114679437,0.710827498302678,0.0067578534808685,0.3361283707064857,0.2677615743295912,0.0118621935246749,0.0094162850848482,0.0064171610508044,0.3418077552142285,0.3388296117696021,0.029998971518738,1.0,0.4758212299714663,0.3586105384579557,0.1341610678718666,0.9566484223224224,0.0,0.538637351466221,0.0061313553995079,0.0,0.8546115111062997,0.0,0.0056167300665549,0.0307370380080616,,0.0,0.0348049434750106,0.488021285320541,0.0,CC/C=C(\C)C=O,2,1.359,CCC=C(C)C=O
876,0.5769653661583158,0.7043648703341303,0.0094182386824758,0.295086717584092,0.2393144360165433,0.0,0.0086909763256707,6.257541731269304e-05,0.3253493974359175,0.3063675951874053,0.0103079165089854,1.0,0.5049266387897957,0.3592531585515605,0.1677433953854702,0.9599667415672196,0.0,0.5026161375268945,0.0085451051525655,0.0,0.7230426362998739,0.0,0.0055880575815026,0.0258174941318504,,0.0,0.0177823588308325,0.5348788501639973,0.1753080129333099,C=CC(C)C#N,1,2.303812188,C=CC(C)C#N
12029,0.5736091572379134,0.7500408001274727,0.0262871394920722,0.3312152664894755,0.4467135944560025,0.0363584774466237,0.0112383856945127,0.017230448603264,0.3472990269489613,0.4278702008516564,9.134120781371808e-05,1.0,0.6015874179334811,0.357060793841043,0.2621150761828384,0.9490919699268032,0.0117884279237596,0.5587544162432435,0.0238501463694976,0.024880933399369,0.8558308338348287,0.0148038530561442,0.0240367548971971,0.1708486025847238,0.0701041921780055,0.0130272794573251,0.0348431211168026,0.4879123595486502,0.0704612140353043,O=C(O)c1ccccc1C(=O)Nc1ccccc1,3,1.436155266,O=C(O)c1ccccc1C(=O)Nc1ccccc1
0,0.5769815109802534,0.9379388634155786,0.0285872641976286,0.2565313013982156,0.5260478172941982,0.0353011962482369,0.0662908158519204,0.0111350861614283,0.3253566851880893,0.4185199696612396,0.0295314241124171,1.0,0.661034451745764,0.3574630512704512,0.2659481428822851,0.951065398013439,0.0178577838079798,0.4305128500973573,0.0259370341768287,0.0265388823119662,0.8565737408733549,0.1456307286779898,0.0433951287741914,0.2108082396233868,0.1102021534088252,0.1670858319250277,0.2040149949711716,0.4879392610498385,0.0852117885717521,CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)n1,1,2.957682227,CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)n1
6696,0.5736018311782372,0.7423745745178882,0.004762564579663,0.316761301394988,0.4061024372214106,0.0,0.0113835744514174,6.257541731269304e-05,0.6253477272943005,0.3188785715632803,0.0095658209163945,1.0,0.4666363453566163,0.3569939424090722,0.2464392015239303,0.9488970373184834,0.0,0.5836335517986515,0.0043210430847147,0.0778514016840998,0.6005560917963965,0.0345351297282807,0.0069302074086339,0.1845379791285144,0.0479013483916122,0.0169015116561469,0.0174600190857479,0.5356918558565198,0.0931773471988026,c1ccc2c(c1)Cc1ccccc1N2,2,1.927835488,c1ccc2c(c1)Cc1ccccc1N2
2175,0.4426526127886765,0.7390254461846892,0.0455511787644252,0.272741037673551,0.3356353979242673,0.0742607486384455,0.0058860916379216,0.0451204034696305,0.3468428761923249,0.464333020679634,0.0181052058123334,1.0,0.6084031161797225,0.3618818074582144,0.1978139138026827,0.9720830305513544,0.0239675110515612,0.5865667804247174,0.0413282807420843,0.0,0.8558330090916454,0.0,0.0337473796817894,,0.0575264994862477,0.0,0.0348625362308861,0.4878636509598862,0.0,O=C(O)C(O)C(O)C(=O)O,1,3.115642343,O=C(O)C(O)C(O)C(=O)O
6267,0.5742090085166851,0.7082635290410002,0.0230408361210633,0.3444063946948875,0.3502195139519929,0.0237243870493498,0.0083317587387089,0.0187468148153036,0.3415545510717327,0.3612031292724501,9.134120781371808e-05,1.0,0.6562980896920615,0.3596567525543541,0.1812026464685406,0.961751415466343,0.0,0.5572549643661984,0.0209047969684452,0.0,0.8558176590937109,0.0,0.0244462461705997,0.0359502577422781,0.0036267719411177,0.0,0.0348148357838178,0.4879708794416093,0.2223430177756862,C=CC(=O)NCNC(=O)C=C,1,2.596932448,C=CC(=O)NCNC(=O)C=C
5666,0.5732443060919101,0.494889799727604,0.0103010748431283,0.3432904677885576,0.1572283478293697,0.0,0.0082069208987133,0.006678571760182,0.3417001880200047,0.2326937257710633,9.134120781371808e-05,1.0,0.4834678753255075,0.3596895017857535,0.0948573660247206,0.9620256526765372,0.0,0.6814952955874525,0.0093460965140712,0.0286317194552897,0.434007527577578,0.0,0.0055000528951301,,,0.0,0.0174246388402693,0.5357767074220848,0.2588207073773828,C=CCN,1,2.735416385,C=CCN
11204,0.5747332907746843,0.7548141570928504,0.0166630376689958,0.1126334498201894,0.4044025362070608,0.011719501361781,0.135873789518877,0.0117796028857812,0.3490361255690197,0.4344378876422495,0.0205244918101572,1.0,0.6675011963540384,0.3571566931539393,0.2314905230573854,0.8449741789876241,0.0,0.3795618584429375,0.0252617589482947,0.0,0.855669143102172,0.0413547524225195,0.0258741384461273,0.0817444642290364,0.071686106072974,0.0292856956108535,0.1745125523418029,0.4880092254454137,0.0903944122452441,CCOc1cc(C)c2[nH]c(=O)sc2c1,2,1.7186469830000002,CCOc1cc(C)c2[nH]c(=O)sc2c1
6784,0.4428045192970498,0.9376396122373132,0.0220748629228607,0.0310045915073111,0.4394966258345162,0.0457856935472754,0.1357380829055853,0.0232557609642387,0.3504376866772478,0.527805361058949,0.0837656102429487,0.8203613694483698,0.642158729322202,0.3611738325646939,0.1515343939414472,0.8697151576411278,0.0125651080813391,0.5622210068444224,0.0235520195398789,0.0280895348853616,0.8546033832822403,0.0,0.0430985483898032,0.0198708789178937,,0.0,0.2040149894990661,0.4881067852013706,0.0,CCCCCCCCOP(=O)(O)OCCC(Cl)Cl,3,1.506706419,CCCCCCCCOP(=O)(O)OCCC(Cl)Cl
5921,0.5769793775539667,0.710783903110765,0.0145212692254399,0.3625148898878375,0.2985561108916494,0.0,0.0096775067462612,0.0051008047451051,0.3253653770606338,0.3504507617485736,9.134120781371808e-05,1.0,0.5686047385017109,0.358295867319728,0.2923669537264862,0.9554981223144589,0.0,0.5133508786847338,0.0131750507354393,0.0542193706370654,0.7231030309102419,0.0063445084526332,0.0123387613282225,0.0451049125951579,,0.0054076901935295,0.0177830715697059,0.5348748485439525,0.2903178383937772,N#Cc1cccnc1,2,1.959834685,N#Cc1cccnc1
721,0.573767838312153,0.7134739358292792,0.0095251291593261,0.2815739491596452,0.4792198450519705,0.0,0.010719951710529,0.0122777884369233,0.3524210606951432,0.3167099771395481,0.1171192331437778,1.0,0.4381044047802315,0.3574272866197233,0.1193121169988861,0.9510175021892014,0.0,0.5913220669417569,0.0086420861694294,0.1026250387442671,0.5871691028462217,0.0103605389184842,0.013422959454871,0.1731425241389452,0.0427927130503881,0.0060459814369954,0.0174706202454641,0.5356425874898776,0.1148464942048338,CC(C)CCC(C)Nc1ccc(NC(C)CCC(C)C)cc1,2,2.614386954,CC(C)CCC(C)Nc1ccc(NC(C)CCC(C)C)cc1
756,0.1270394462172646,0.725064480958005,0.0,0.2654950658391017,0.3203385613453064,0.0,0.0080201774934042,6.257541731269304e-05,0.3530657701927166,0.2080885542819267,0.0678968903530616,1.0,0.3578440242395344,0.3600582099614705,0.0947694261449321,0.9637986709950354,0.0,0.6951366044213313,0.0,0.0,0.4426300307462261,0.0051802694592421,0.0,0.0612533319278681,0.0145070877644708,0.0222143542724669,0.0019836066936067,0.790314834380605,0.0,CC(C)C1CCCCC1,3,1.1012073059999998,CC(C)C1CCCCC1
9410,0.5752520531611223,0.9393176471188456,0.0700686870286426,0.2415267829396919,0.6189179837981077,0.1069608699430977,0.0103868665465776,0.0824003314152035,0.3488886126393123,0.4401365729205253,0.0375217126358162,1.0,0.6338293993902396,0.3583415192205442,0.2370872612956022,0.9555349954182922,0.0405085778654624,0.4146991671626784,0.063572852499057,0.2168774825482617,0.8574973102584136,0.0378963396923872,0.0831367209238712,0.4395300851980018,0.0917304330182085,0.0327379379103515,0.0349000735897208,0.4878635210538504,0.1065144128973218,O=C(OCC1(COC(=O)c2cccnc2)CCCC(COC(=O)c2cccnc2)(COC(=O)c2cccnc2)C1O)c1cccnc1,3,1.806620153,O=C(OCC1(COC(=O)c2cccnc2)CCCC(COC(=O)c2cccnc2)(COC(=O)c2cccnc2)C1O)c1cccnc1
11146,0.996187748063288,0.7477635427791587,0.010206061085928,0.1184693982475796,0.4103147770811023,0.032587057488373,0.1356451335582525,0.0159545077227518,0.3527137827086941,0.4490891636745399,0.0273911658867248,1.0,0.7505543008051502,0.3596927802978967,0.2469418786543906,0.8493949864455003,0.0118192299300899,0.5320018003999103,0.0183473716348484,0.1052761091140398,0.9959989989204177,0.0125062767852494,0.0370709984656239,0.0690943853842784,0.0252452654658065,0.0036275888621972,0.1745016966442741,0.413163235476894,0.168070876312442,Cc1ccnc(SCCC(F)=C(F)F)n1,2,2.443329737,Cc1ccnc(SCCC(F)=C(F)F)n1
5033,0.4422716251819183,0.9379362087129304,0.0104119242265286,0.2565385893744677,0.4639368307387533,0.0235816948864559,0.0116840054944707,0.0122672651412479,0.3253547341230194,0.4007844384584157,0.0798722050256849,1.0,0.4643473538548384,0.3564705925563772,0.1547880611642745,0.946236108483844,0.0060587090966886,0.4312411983384744,0.0094466694204486,0.0,0.8565501775344854,0.1298762784643589,0.0125079089193707,0.0932253980980195,0.0806890550555168,0.1526170872377261,0.0348393222355285,0.4879542623310809,0.0,C#CC(OC(=O)C1C(C=C(C)C)C1(C)C)/C(C)=C/CC,2,2.213081156,C#CC(OC(=O)C1C(C=C(C)C)C1(C)C)C(C)=CCC
383,0.4425724277555638,0.9679558474051518,0.0295334428630812,0.2260871387410482,0.4607714730273332,0.0489925678438977,0.0663733182876888,0.0366903411057605,0.3468498560696421,0.4296856595591312,0.0208701100938252,1.0,0.745527861025992,0.3588648262687335,0.4197562435942117,0.9571759194030368,0.0375754406736869,0.5801753137113452,0.02679549577055,0.0,0.8558336116407534,0.1797303156704522,0.0577569633369145,,0.1042513645624048,0.1179339973395064,0.2040473392659343,0.4878636913662256,0.0,O=C(O)C1C(C(=O)O)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl,2,2.341803253,O=C(O)C1C(C(=O)O)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl
9106,0.4422704501376939,0.7272468452687582,0.0104119242265286,0.2753887139420749,0.4405223126432882,0.0235816948864559,0.007491944686275,0.0127756549743119,0.3491070278579935,0.3926136626699494,0.1167534800811477,1.0,0.4379473440926377,0.3607409412708836,0.1026018572902612,0.9670084430211536,0.0,0.4108240997770384,0.0094466694204486,0.0,0.8565199364368217,0.0,0.0124884630422906,0.1176038069519632,0.0190096627068851,0.0,0.0348392979337536,0.4879542781477187,0.0,CCCCC(CC)COC(=O)C(CC)CCCC,3,1.408925405,CCCCC(CC)COC(=O)C(CC)CCCC
8900,0.5771405006257779,0.5120655915046325,0.0224905481106118,0.3209572319364913,0.312211514660581,0.011719501361781,0.0053118025491503,0.0134201716986649,0.3250770614240548,0.3149859702078539,0.0190403006249754,1.0,0.6413052936581901,0.3622731833176597,0.1900215936839058,0.9754258714608648,0.0,0.49568551758676,0.0204055243260717,0.0,0.8532394268516621,0.0,0.0178570405962267,,,0.0,0.0347525438086087,0.4882403670315612,0.2370340572539979,N#CCCOCCC#N,2,1.642135801,N#CCCOCCC#N
11543,0.4395820945008972,0.5067453982125402,0.016017735901344,0.1180059031179342,0.2654883583347613,0.0252681807945478,0.1356449891581858,0.0353753433005971,0.3524258177424204,0.2541706724584762,9.134120781371808e-05,1.0,0.6021191208795375,0.3640558653942685,0.1285327967205613,0.8493968559578072,0.0,0.6871676326857601,0.023620265440635,0.0503346741482759,0.711166651841632,0.0,0.0177031369988587,,,0.0,0.1745016910033248,0.4882608549198948,0.0,OCCSCCO,3,1.266830651,OCCSCCO
2648,0.5815760326190216,0.9378629767864072,0.0311447178289356,0.0244289638538304,0.4344431241254302,0.0458596679481173,0.1391530168980027,0.0185505283617576,0.3472894493090039,0.499123239940889,9.134120781371808e-05,0.8502672818262619,0.8703783592340306,0.3574364101245793,0.2774708157546079,0.8417113986545767,0.011634034731707,0.455118467989856,0.040868518884359,0.0841814017893836,0.9952013467115256,0.01366484520812,0.0560595462462993,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.2040017892663395,0.4852852365306251,0.0740584453048208,COP(=O)(Oc1ccc([N+](=O)[O-])c(Cl)c1)SC,1,3.474,COP(=O)(Oc1ccc([N+](=O)[O-])c(Cl)c1)SC
1283,0.5751772257802126,0.747626023092981,0.0087095944100239,0.3502441516955349,0.4032480799119986,0.0,0.0107280467282192,0.0046793881286322,0.3490917723881896,0.4038707729427589,0.0103079165089854,1.0,0.5459159918049229,0.3574473159317179,0.2353177474402729,0.9510849892753984,0.0,0.4833998403540706,0.0079021569296528,0.078529501029868,0.8556806436332163,0.020597102299143,0.0132723679781135,0.1233372442950539,0.016606469981961,0.0116644951037222,0.0348053957251579,0.4880199579369703,0.0991928139654324,Cc1ccc(=O)n(-c2ccccc2)c1,2,2.15543218,Cc1ccc(=O)n(-c2ccccc2)c1
11603,0.5746709240736048,0.735847883085348,0.0093232249252756,0.3089444574106271,0.460883563812944,0.0118621935246749,0.0063332653871105,0.0425298151164574,0.3491199114173297,0.3861005534221974,0.1167534800811477,1.0,0.4704563517517927,0.3618783294909728,0.098300595001871,0.9727807075645092,0.0,0.5037456420197993,0.008458899804242,0.1145268778211588,0.8556647083339481,0.0,0.0204966224623929,0.0537025518953995,,0.0,0.0348052332305185,0.4880204339009231,0.1371210984659429,CCCCN(CCCC)C(=O)N(CCCC)CCCC,3,1.454020525,CCCCN(CCCC)C(=O)N(CCCC)CCCC
9651,0.5815762670992302,0.9378629767864072,0.0347987885745956,0.0307411135195196,0.4344431241254303,0.0570518982362036,0.1357304873567187,0.0194138528525794,0.3472894493090044,0.5700219177044217,9.134120781371808e-05,0.8312089067292052,0.8119239339700328,0.3574364101242365,0.2597634275003509,0.869821493461621,0.0126515040798492,0.4692021371997026,0.035096352436199,0.1152850389548348,0.995201490075542,0.01366484520812,0.0560595462462993,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.2040017870025492,0.4852841644409511,0.0740584453048208,COP(=O)(OC)Oc1ccc([N+](=O)[O-])c(Cl)c1,0,4.449614143,COP(=O)(OC)Oc1ccc([N+](=O)[O-])c(Cl)c1
12673,0.5749410458484492,0.9379663811656092,0.0129020764464854,0.2567963267472088,0.4045159203851031,0.0126340903972739,0.0110848052984054,0.0178026264511559,0.3526920673201183,0.3339277211344776,0.0372471644495463,1.0,0.5275301678692851,0.3571581466935317,0.1832526596254216,0.9496169792821856,0.0,0.5505809081604227,0.0117059679244266,0.0286317194552897,0.7180309430121873,0.0333445423036719,0.0124839623758581,0.0881211209540225,0.0072535438822354,0.0271099151957479,0.0347355000373343,0.4883117917495643,0.0889248488042388,CCC1(c2ccccc2)CCN=C1O,2,2.281419052,CCC1(c2ccccc2)CCN=C1O
9453,0.5750355192801113,0.7367955415555472,0.0259545913418713,0.3096781664481947,0.5237603488004121,0.0471633897729119,0.0061037229079706,0.1117122473783067,0.3489071368557764,0.3910350623959332,0.0584224106444807,1.0,0.5731300292114222,0.3618984693333627,0.1282338785906531,0.9728403902448124,0.0,0.4961847823713251,0.0235484276503654,0.2290537556423176,0.8558908810611623,0.0103605389184842,0.0544911845059012,0.1047623660293737,0.0029014175528941,0.0198691224917996,0.0348214336604432,0.4879702441239459,0.1971562643141494,CCCCN(CCN(CCCC)C(=O)N1CCOCC1)C(=O)N1CCOCC1,1,3.16911687,CCCCN(CCN(CCCC)C(=O)N1CCOCC1)C(=O)N1CCOCC1
11828,0.5741229455470058,0.74826471344591,0.0379817494408044,0.2636559295564422,0.543463857506248,0.0599401723330797,0.0109825823300564,0.0593271996450157,0.3472192839801666,0.4232126486360387,0.1225068923594436,1.0,0.5685256997287863,0.3572466400212285,0.1681812048575284,0.9500473339059498,0.0239161789158849,0.4114395869949655,0.0344605879923133,0.0264315859727644,0.8566578667227933,0.0539621191009734,0.0438008720344699,0.30288021749414,0.1490864098397838,0.0570981123260861,0.0348633616688483,0.4878636102391755,0.0862929132651138,CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(C(=O)O)CC2CCCCC21,3,1.758957287,CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(C(=O)O)CC2CCCCC21
3523,0.573247529390909,0.7457209658243664,0.0207129990696569,0.3109218409477233,0.3993936626529147,0.0235816948864559,0.0109239985282387,0.0127756549743119,0.3491428554281994,0.4236064577995821,0.0292568759261472,1.0,0.5673826467874029,0.3572379394049598,0.1736651992084755,0.95002656329575,0.0,0.4147314872837261,0.0187927659345198,0.024880933399369,0.856523946554906,0.0115556796277628,0.018321103592972,0.0982817702748234,0.0345428495674741,0.0060459814369954,0.034839285417064,0.4879542562908318,0.0789201867966343,CCCCOC(=O)c1ccccc1N,3,1.41104925,CCCCOC(=O)c1ccccc1N
9037,0.4426369071711142,0.7329327408945888,0.0208238484530572,0.3433073989049561,0.4001776523839042,0.0471633897729119,0.011117074622619,0.0265055141974393,0.3488473133423382,0.4274461901143954,9.134120781371808e-05,1.0,0.5780381147956104,0.3570854920664768,0.2261227081514406,0.9492070435858898,0.0118500928581839,0.4091528911744793,0.0188933388408972,0.0,0.8568345756880785,0.0084593446035109,0.0239003128494972,0.1017606829483459,0.0426752498792811,0.0060459814369954,0.0348591956406669,0.4878586846191114,0.0,COC(=O)c1cccc(C(=O)OC)c1,2,1.692170908,COC(=O)c1cccc(C(=O)OC)c1
3656,0.1305088956403421,0.93664205558384,0.0,0.2546711135017609,0.419657025069543,0.0,0.0088545897348523,6.257541731269304e-05,0.3524195941505215,0.2240206209347224,0.120463958044102,1.0,0.3524218321353572,0.3594731424081175,0.085292483530439,0.960937102029516,0.0,0.6673236003360159,0.0,0.0,0.5717917685245101,0.0,0.0,0.0268512759476997,,0.0,0.002189979396546,0.7893782033286909,0.0,CC(CC(C)(C)C)CC(C)(C)CC(C)(C)C,3,1.55901899,CC(CC(C)(C)C)CC(C)(C)CC(C)(C)C
1052,0.4541900569792949,0.9364655863617114,0.0281319899443773,0.2533683202492958,0.5227623332873,0.0713481276473884,0.0088353373777241,0.0248481260969741,0.3488670388827592,0.582258628230938,0.155200495288011,1.0,0.5071277611793862,0.3595952092199807,0.1341089119627099,0.96152811164305,0.0122194544871628,0.44970411136487,0.0255239668827786,0.0,0.8677828630656337,0.0176865462444915,0.0384118870417241,0.153200053070311,0.0427927130503881,0.036275888621973,0.0356083326087744,0.4829806977350667,0.0,CC(C)(C)C1CCC(OC(=O)OOC(=O)OC2CCC(C(C)(C)C)CC2)CC1,3,1.804522418,CC(C)(C)C1CCC(OC(=O)OOC(=O)OC2CCC(C(C)(C)C)CC2)CC1
3255,0.6090212384033975,0.7396857922511828,0.0253013717611195,0.1184523634566542,0.4801531092946492,0.0118621935246749,0.135645202862509,0.0499535887021124,0.3491434554712795,0.3341603452536689,0.102627784494096,1.0,0.6085875577552811,0.3607876655557329,0.1509375663115472,0.8493944740886706,0.0,0.4964160148512258,0.0320432463497422,0.1391520303253688,0.8556519288530902,0.0176865462444915,0.0466854365509806,0.1099252509096703,0.0095048313534425,0.0318989059324958,0.1745016993322866,0.4880206282062707,0.2917009301407116,CCN(C(=O)CCCCSc1nnnn1C)C1CCCCC1,1,2.813556972,CCN(C(=O)CCCCSc1nnnn1C)C1CCCCC1
1853,0.5747663248151611,0.9349707934160894,0.0,0.2172850893387377,0.2693948746824149,0.011091493833384,0.4200407634300371,0.037059305605478,0.3524437865333862,0.3681625809371691,9.134120781371808e-05,1.0,0.5206785708075784,0.3640245472716495,0.1230878145090881,0.8654433312550401,0.0,0.5163794278257658,0.0,0.0193694662404186,0.5707714904623512,0.0,0.0125072017329386,,,0.0,0.99995637281356,0.5354108516939415,0.1856315946346415,C[N+](C)(C)CCI,2,2.485457769,C[N+](C)(C)CCI
10600,0.5763657049845039,0.9361528581064096,0.0129020764464854,0.1187238198019171,0.3360090477576718,0.0128832962891735,0.1356640619796452,0.0232397036576371,0.3523985387294452,0.2840283850373813,0.0307410671113289,1.0,0.5898481119876883,0.3600246150321352,0.1288886657671243,0.8490512838139043,0.0,0.6223798563276373,0.0207934483935274,0.0488566049944492,0.728851538964874,0.0,0.0180124385679018,0.0129087470659252,,0.0,0.1745026033244686,0.4877002165245536,0.1162946927714645,CSC/C(=N\O)C(C)(C)C,2,2.297,CSCC(=NO)C(C)(C)C
1309,0.5769665015442447,0.939015446314094,0.0167263801737959,0.0202022019047701,0.465807729551523,0.0223844605761725,0.1429332795269541,0.0067413735579888,0.3253604687123139,0.4036105069351091,0.0103079165089854,0.8825963920896939,0.6769867319337877,0.3572313666469585,0.2633781100740955,0.8265851929456599,0.0064435405345243,0.4300145483574843,0.0302257502559221,0.0232060734928646,0.8537796455867229,0.0148467838686365,0.0326607112974843,0.1386417852497155,0.011514283189158,0.0130272794573251,0.1748346241354971,0.488272912814794,0.0542038555164113,CCOP(=S)(Oc1ccc(C#N)cc1)c1ccccc1,0,4.0270604830000005,CCOP(=S)(Oc1ccc(C#N)cc1)c1ccccc1
5487,0.5760573020720721,0.7616774129938566,0.0262673449593222,0.2964508084737827,0.5049347505897749,0.0589894048636986,0.0660274919571228,0.0331119734616543,0.3491082188711358,0.4345766035639263,0.0103079165089854,1.0,0.6488891991773893,0.3572332925119791,0.2353273238739876,0.9497895487606252,0.0059250464290919,0.3766351112135591,0.0238321869219302,0.0,0.856708986785728,0.0197910818234068,0.0444357132586624,0.1768860402201211,0.1254091534639454,0.0115157840980762,0.2040017882910394,0.4877104014101157,0.0503933163181444,CCON=C(OC(=O)c1ccccc1)c1c(OC)ccc(Cl)c1OC,3,1.560815686,CCON=C(OC(=O)c1ccccc1)c1c(OC)ccc(Cl)c1OC
7345,0.5773489098872264,0.7753730879622213,0.0270393317365743,0.1184355784574621,0.5496821980233156,0.0,0.1356455432909622,0.0743691854771965,0.348893708938838,0.4715577408262058,0.0359213677193943,1.0,0.6237864509324116,0.3574733662067377,0.1852709850484167,0.849322314760982,0.0,0.4695671293786705,0.0336200858461593,0.2262388541702957,0.8559178500281789,0.063275309352284,0.0616192437097181,0.139468992695162,0.0365196976769794,0.0309791294672468,0.1745017038172139,0.4879707581726753,0.2537140554569203,Cn1c(=O)c2c(ncn2CCCN2CCN(CCCSc3ccccc3)CC2)n(C)c1=O,2,2.455431143,Cn1c(=O)c2c(ncn2CCCN2CCN(CCCSc3ccccc3)CC2)n(C)c1=O
1950,0.4399653073810681,0.936707665471682,0.0049605099071636,0.257102593332717,0.322921241183014,0.011719501361781,0.0081256640213371,0.0124033920325368,0.353272480780006,0.2944184562557082,0.0586969588307505,1.0,0.4379473440926377,0.3599358580662296,0.1026018572902611,0.9631922941379666,0.0,0.5083917274524465,0.0045006375603886,0.0,0.8536299114098275,0.0466224251331789,0.0062693470722912,,,0.0444287085449339,0.0347536508168626,0.4882434667441575,0.0,CC(C)(C)CC1(C)CO1,2,1.415973734,CC(C)(C)CC1(C)CO1
8074,0.5732464254449219,0.9349696983030252,0.0183099427938003,0.2662338863963607,0.2419520091259402,0.0126340903972739,0.0065964385490761,0.0175027023858419,0.3522354774096075,0.2644963177239375,0.0286976568648714,1.0,0.5371460166243266,0.3612130929361104,0.078471248885299,0.9695662700708676,0.005497857406268,0.6933828971086962,0.0166124889998383,0.0242314524902392,0.7110158984207691,0.0,0.0110209771246838,,,0.0,0.0347352973239323,0.4883122622099934,0.1720841434513476,CC(C)(N)CO,2,1.487664888,CC(C)(N)CO
8585,0.5750179861638423,0.7611482109077752,0.0460104119242265,0.1172485285058776,0.4997654053309266,0.0489925678438977,0.1356452102838515,0.0506631965343076,0.3472590920927716,0.4475844260571868,0.02585147835426,1.0,0.766649799457609,0.357243691073462,0.2659882781006008,0.8493895370212244,0.0291165449811024,0.530145371647627,0.0508324203947486,0.0251673370741379,0.8558362632816153,0.0932516254912574,0.0559827355454914,0.1421516801942001,0.1715436885241941,0.0817701777841141,0.2040017902113171,0.4879096108979297,0.157447377659165,NC(/C(O)=N/C1C(=O)N2C(C(=O)O)=C(Cl)CSC12)c1ccccc1,3,1.5655848280000002,NC(C(O)=NC1C(=O)N2C(C(=O)O)=C(Cl)CSC12)c1ccccc1
12486,0.4427737176590391,0.94006348317578,0.0215245749124091,0.0303432946778621,0.2946231170265868,0.0334606129678493,0.1359636534914836,0.0320438580521957,0.3467984317568723,0.3662413267195848,0.0103079165089854,1.0,0.6296511153067776,0.363778490902985,0.137535430501539,0.845145571228502,0.0097643157379881,0.5121722445406309,0.0225391066970779,0.0251673370741379,0.8550162941883199,0.0,0.0239293826385672,,,0.0,0.1745494713158255,0.4879755518992489,0.0,CCS(=O)(=O)CCO,3,1.140426904,CCS(=O)(=O)CCO
7691,0.5747748012751599,0.7629940908724201,0.0466280013460282,0.2519060054943159,0.6089875679950871,0.105760896581817,0.0118483405500464,0.0908185501666864,0.3488644862436456,0.4415656312943227,0.0554439055853811,1.0,0.5895491817779058,0.356623251902805,0.1947467060877849,0.947005634947459,0.0239164929046684,0.375134322131636,0.0423052746897505,0.1875131583160574,0.8570499442706402,0.0980703701354224,0.0711591513055414,0.4533560243074734,0.4122177649109613,0.0526251849196487,0.0348807506738765,0.4878610583016604,0.0628198130709111,COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC,1,3.16114545,COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC(=O)c2cc(OC)c(OC)c(OC)c2)C1OC
8466,0.3470927561776893,0.9361098637795104,0.0,0.2350168372475642,0.2713724998723041,0.0,0.0665948813167616,0.0087853059397071,0.352265630792216,0.3586136325515938,0.0128238929919705,1.0,0.5061179535012578,0.3640786259941247,0.5351286560441304,0.9809986349289358,0.0085648281490219,0.7346387928486091,0.0,0.0,0.5713502124587254,0.0,0.0275574343173061,,,0.0,0.2040441241205978,0.7960158068612235,0.0,ClC(Cl)C(Cl)(Cl)Cl,2,2.342197321,ClC(Cl)C(Cl)(Cl)Cl
9648,0.5740618603377887,0.9376400621997834,0.0184524634296007,0.0148196304760196,0.4476579024894002,0.0349166173374361,0.1437415504534329,0.0368240980408065,0.3489242325067526,0.3971898624459801,9.134120781371808e-05,0.9098754615137504,0.7712929484529705,0.3570662153158416,0.2668750099214221,0.8230091151232536,0.0054260711863822,0.5164652157308022,0.0408792945528995,0.0311036371654511,0.8558687304241094,0.0549442366136861,0.0447625770410738,0.1097608818684154,0.0615483608011545,0.022339848892235,0.1749161442051748,0.4879716171930648,0.0768045822878305,COP(C)(=S)SCN1C(=O)c2ccccc2C1=O,0,4.70088968,COP(C)(=S)SCN1C(=O)c2ccccc2C1=O
6401,0.9956562289469216,0.7467776007658166,0.0147667214315406,0.2869282057807477,0.4473238945126783,0.0353586364180732,0.0118118471102813,0.0112589689847476,0.3473099259801516,0.4042597756777216,0.0190403006249754,1.0,0.5640470209513523,0.3566136934393785,0.2414985508322469,0.9469466417130152,0.0175731643094635,0.5812234438822816,0.013397747885275,0.024338748829441,0.9951929043865616,0.0180689553384347,0.0171673863198184,0.1953176765705825,0.0887901075809749,0.0122172715355769,0.0608287746617259,0.4132596162839991,0.0,CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1,1,3.319675381,CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1
3518,0.442967655732035,0.9590642132678348,0.080389556404521,0.2335226043776982,0.648055253874124,0.1697032454407856,0.0103391403752896,0.1363603195097866,0.3490485628116034,0.4192397076968149,0.2905790280081791,1.0,0.5354722450309853,0.3584146237571927,0.1536431662910423,0.9557097207432164,0.090251624567316,0.419336266162196,0.0729369084606957,0.1345389845863717,0.8566899122557149,0.1627016176467028,0.0888160631777941,0.4673613999440872,0.3720671752764433,0.1093090759167348,0.0348987399450935,0.487891836931583,0.0,CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CC(O)C5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)CC(O)C1O,0,4.441296865,CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CC(O)C5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)CC(O)C1O
2716,0.5777976956999977,0.9361480753355604,0.0322175815039885,0.2683202000424467,0.4541208623393094,0.0118621935246749,0.0092980789115046,0.0276491710460379,0.3252459414632695,0.3650895666288215,0.0491308074672149,1.0,0.6160783770835093,0.358654932498937,0.1924799091197713,0.9572197372140588,0.005497857406268,0.5242574007687287,0.0292307968606885,0.0816308061766588,0.8556518499667002,0.0063445084526332,0.038553663928166,0.06067239631737,0.017271424783737,0.0054076901935295,0.0348051699744724,0.4880206024568927,0.3258489288204033,CC(=O)N(/C(=N/c1cccnc1)NC#N)C(C)(C)C,2,2.624949174,CC(=O)N(C(=Nc1cccnc1)NC#N)C(C)(C)C
11419,0.5738299583195949,0.9367794552292472,0.0122448979591836,0.0276672973216352,0.410592029189633,0.0328512176329117,0.6409613971240538,0.0470097581223784,0.3524256358786761,0.5939116130296205,0.0511742177136724,1.0,0.5728974241740129,0.3636283963832089,0.1192024118977697,0.4911706671306316,0.0088995459847056,0.500029717798699,0.0111097142651891,0.0867105110487778,0.8539524108135694,0.0,0.034308730148921,,,0.0,0.1399250774979376,0.4882797866118582,0.0886028406525967,CCO[Si](OCC)(OCC)N(CC)CC,2,2.496745195,CCO[Si](OCC)(OCC)N(CC)CC
9541,0.5740451038114183,0.9379477875739772,0.0221065341752607,0.2571442365809241,0.4776422852429488,0.0471633897729119,0.0078978150617243,0.0502899690054504,0.3489073449653257,0.4403172627894414,0.0890721365479959,1.0,0.5244627160908173,0.3601475747309295,0.1176432003982998,0.9639859180116362,0.0172249343843868,0.4110899545403352,0.0200571110432642,0.0286317194552897,0.8568485092348059,0.0,0.0317232672507351,0.0695195837789244,0.0072535438822354,0.0,0.0348578705774164,0.4878636637007759,0.0598358611168825,CCCCC(CC)(C(=O)OCC)C(=O)OCCN(CC)CC,2,2.69411536,CCCCC(CC)(C(=O)OCC)C(=O)OCCN(CC)CC
11227,0.440242161304796,0.7042539765037189,0.0010689047685029,0.3071677817370389,0.2469459154093756,0.0106007866513142,0.319136588732807,0.0215568810006577,0.3548462814361303,0.3622546758497243,0.0190403006249754,1.0,0.5371460166243266,0.3272798498746735,0.1176201659328706,0.515848925726688,0.0,0.1764756292557004,0.0009698101686392,0.0561790697707233,0.7118158499880815,0.0,0.0125753569689592,,,0.0243346058708828,0.0347727879309642,0.4881972500877045,0.0,[BH3-][O+]1CCCC1,2,1.837300496,[BH3-][O+]1CCCC1
9235,0.5758032578800247,0.9361490102544467,0.0138601318315881,0.1158678516652567,0.3733474387464768,0.011719501361781,0.1357574659018305,0.0162007490259651,0.352425768008246,0.4077035369674767,0.0159041325192452,1.0,0.9057303884908608,0.3637064749521986,0.3418091421821526,0.8481118047119217,0.0037644165305748,0.4078778379544995,0.0227187011727519,0.0504518275097238,0.8536044674310699,0.024384081499972,0.0433816518326372,0.0091278625869376,0.0072535438822354,0.012105689575036,0.2040281860065783,0.4882402301692224,0.2099268927603788,CCOc1nc(C(Cl)(Cl)Cl)ns1,2,2.371412755,CCOc1nc(C(Cl)(Cl)Cl)ns1
2766,0.5911791921695457,0.704277308589786,0.0129337476988855,0.3058845116964484,0.3133655797735309,0.0,0.006282389074834,0.0188663926745417,0.3418098843577791,0.2315431646025976,0.038731355634728,1.0,0.5629929511827954,0.3615845301578736,0.1033670546661744,0.9712857447208504,0.0,0.5595766404465063,0.0117347030405344,0.0594635723931046,0.8585998626186825,0.0,0.0185202657742397,,,0.0,0.03490003598605,0.4858770072429041,0.2694225777627816,CCCCCN(C)N=O,1,3.035399717,CCCCCN(C)N=O
546,0.5740434305846007,0.7061482588132764,0.0012826857222035,0.2738464934615482,0.3038885977192821,0.0,0.0071737450683402,0.0248638098914518,0.6689993171936371,0.2264050808168729,0.0285147803335563,1.0,0.4542859076838868,0.3607559975993487,0.1173796389736147,0.9673216438499072,0.0,0.5395150013663933,0.001163772202367,0.0,0.7118601603798297,0.0310816167554526,0.0072986656792731,0.054767175521626,,0.042148773750533,0.0175023063946923,0.5355850445360133,0.1717297860619748,C1CN2CCC1CC2,1,3.136501889,C1CN2CCC1CC2
5877,0.5765044584649426,0.941944263823953,0.0659316296838812,0.0304511997153917,0.5237757968186353,0.0769542413893878,0.1359905187007282,0.0584827265214028,0.3462990792000092,0.4623829193975572,0.0249478676253491,1.0,0.7887388567821355,0.3586883193241301,0.2387404247250662,0.8449913001814638,0.0355475693406024,0.3930144455529881,0.065839334782062,0.0271096853185327,0.8559558309904356,0.0200150242312738,0.0897725405724562,0.0838408120208917,0.0593759078265881,0.0078247811925409,0.1745591124432073,0.4878885984869067,0.226177484215994,CCS(=O)(=O)c1cccnc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1,3,1.7598712230000002,CCS(=O)(=O)c1cccnc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1
12554,0.44227004516851,0.7069574647252637,0.0104119242265286,0.3458335372294356,0.2666720494210046,0.0235816948864559,0.0114768229229372,0.0127756549743119,0.3252509216734627,0.3941091142579724,0.0103079165089854,1.0,0.5691256524531575,0.3565896243341025,0.1977937198922991,0.9468227745199068,0.0,0.4240883504403494,0.0094466694204486,0.0302896683678868,0.8565170742083218,0.0,0.0119137272631467,0.0105399478433887,,0.0,0.0348392622699394,0.4879544215611432,0.0,C#CCOC(C)=O,1,2.593733426,C#CCOC(C)=O
1006,0.4399171804202355,0.7487674417956588,0.00365407074566,0.2978485269413944,0.4231430381086559,0.011719501361781,0.0096201368544219,0.0067413735579888,0.6457225059499759,0.3002166195985235,0.1137850977107842,1.0,0.4236643604650539,0.3585070597493423,0.1219957366230881,0.9561208816195188,0.0,0.3739392563811932,0.0033153140209407,0.0280895348853616,0.8536018071266526,0.0103605389184842,0.0067853975991067,0.1187653485644298,0.0145070877644708,0.0078539602728708,0.0347526339720543,0.4882403484111848,0.0,C1CCCCCC2=C(CCCC1)CCCO2,2,1.907589512,C1CCCCCC2=C(CCCC1)CCCO2
11162,0.441391798357938,0.9349757355764504,0.0067578534808685,0.2616760220651301,0.3344486173665988,0.0118621935246749,0.0081770885704557,0.0064171610508044,0.3417641131435166,0.3130600447211251,0.0599066018296624,1.0,0.4316844393716414,0.359893958659766,0.1017626682389759,0.9629867433174034,0.0,0.5331093975455274,0.0061313553995079,0.0280895348853616,0.8546093272058987,0.0,0.0056473780690435,0.0307370380080616,,0.0,0.0348049495453566,0.4880212628678682,0.0,CC(CC=O)CC(C)(C)C,2,1.550967859,CC(CC=O)CC(C)(C)C
6821,0.5815758376389903,0.937860544538222,0.024386864348067,0.0157231334308214,0.4534248104290002,0.0345652543005936,0.1437062326202955,0.0183970731864513,0.3472966688106257,0.4213551074107194,0.0290133267232692,0.8928090395472086,0.7512098491142548,0.3572548346439128,0.2208061127300352,0.8235003862197209,0.0105381310127431,0.5242710177203407,0.0462635369336038,0.0782451016980705,0.9952012490020375,0.0094099417609976,0.0509730041975923,0.0778370600173807,0.0072535438822354,0.0060459814369954,0.17491615545837,0.4852863747209215,0.0663883896452759,CCOP(=S)(OCC)SCc1cccc([N+](=O)[O-])c1,1,3.10905181,CCOP(=S)(OCC)SCc1cccc([N+](=O)[O-])c1
2038,0.4394219483114585,0.5515689391128925,0.008008867950672,0.3067284923027158,0.3794758796189357,0.0126340903972739,0.0130381157817948,0.0119034857091006,0.32525312214999,0.3115722219240677,0.0474637397507181,1.0,0.4627041260849984,0.3552305241322258,0.1897711458581367,0.9401864276103185,0.0,0.4990715318306435,0.0072663924857671,0.1131721083390109,0.7110150128364952,0.0,0.0056717517997601,,,0.0,0.0347353115883267,0.4883122566849083,0.0,C#CCCC#CC#CCCCCO,1,2.843215331,C#CCCC#CC#CCCCCO
3107,0.5742337464597751,0.9369410228022124,0.0657099309170806,0.2551629393645232,0.6207577323164668,0.1436631677736388,0.0085785779404223,0.1405176805990903,0.3488939503457576,0.4031075183351428,0.2270528317973029,1.0,0.5484611276316248,0.3600022453010111,0.1380715576669476,0.9633387478649904,0.0959371344944464,0.4123398099281596,0.0596181821447171,0.1632929622320866,0.8568133035181278,0.0967010374885707,0.0824058944567981,0.1878270325478555,0.5123317562228806,0.069560131763545,0.034889016572065,0.4878913441065307,0.0262371000715441,COC1CC(OC2C(C)C(=O)OC(C)C(C)C(O)C(C)C(=O)C3(CO3)CC(C)C(OC3OC(C)CC(N(C)C)C3O)C2C)OC(C)C1O,3,1.837505106,COC1CC(OC2C(C)C(=O)OC(C)C(C)C(O)C(C)C(=O)C3(CO3)CC(C)C(OC3OC(C)CC(N(C)C)C3O)C2C)OC(C)C1O
3367,0.5757441578448483,0.7417107071258502,0.0877056157089411,0.2922126061354217,0.5162737013920367,0.0964413419425974,0.0038650522462175,0.0894385283283278,0.3488531513543675,0.4327756792037722,0.018287615565054,1.0,0.7546762123224461,0.3637012458276981,0.2085172134370206,0.981457565928406,0.067893542836751,0.5615397681369332,0.079574720281604,0.0,0.856540461994436,0.0752006897460246,0.1009719231789239,0.0656652547190746,0.0880458498904369,0.0284308000901908,0.0348633323392408,0.4879697652721459,0.3781322700813231,O=C(NCNC(=O)NC1C(=O)NC(=O)N1CO)NC1C(=O)NC(=O)N1CO,3,1.5891206080000002,O=C(NCNC(=O)NC1C(=O)NC(=O)N1CO)NC1C(=O)NC(=O)N1CO
4128,0.573608850937062,0.7458165799597987,0.0167224212672459,0.3369639052901952,0.4145079292302978,0.0227906934468565,0.0107104484245914,0.006034055035829,0.3491637461071759,0.390072483217272,0.0103079165089854,1.0,0.5865944268065878,0.3574514281336949,0.237443226568653,0.9510929108201928,0.0,0.3661166195551055,0.0151721413049334,0.024880933399369,0.8557135161680186,0.0225375006214616,0.0191985357970805,0.1133783403100182,0.0456588129002588,0.0180884751565631,0.034816158986514,0.4879678391106193,0.0843120977463959,Cc1occc1C(=O)Nc1ccccc1,3,1.303638509,Cc1occc1C(=O)Nc1ccccc1
8977,0.5747748012751599,0.7629940908724201,0.0466280013460282,0.2519060054943159,0.6089875679950871,0.105760896581817,0.0118483405500464,0.0908185501666864,0.3488644862436456,0.4415656312943227,0.0554439055853811,1.0,0.5895491817779058,0.356623251902805,0.1947467060877849,0.947005634947459,0.0239164929046684,0.375134322131636,0.0423052746897505,0.1875131583160574,0.8570499442706402,0.0980703701354224,0.0711591513055414,0.4533560243074734,0.4122177649109613,0.0526251849196487,0.0348807506738765,0.4878610583016604,0.0628198130709111,COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC(=O)c2cc(OC)c(OC)c(OC)c2)C1OC,1,3.16114545,COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC(=O)c2cc(OC)c(OC)c(OC)c2)C1OC
12810,0.5956507007991936,0.7412796611326226,0.0216552188285595,0.2669288491581292,0.3209050782801612,0.0,0.1358656312327827,0.0103709377474063,0.3490387754914934,0.3730505749018537,0.0103079165089854,1.0,0.6815547856828108,0.3589590969808724,0.224809818735614,0.8449984552178443,0.0,0.5606900123983868,0.0311740090874804,0.0249095518360074,0.7167393925462435,0.0179449798006093,0.0246790214051291,0.0307370380080616,0.0239506741958061,0.0035123978125444,0.1745121558663168,0.5276551684513087,0.3949009153119177,Cc1cc(=S)c(N)n[nH]1,2,1.854264521,Cc1cc(=S)c(N)n[nH]1
3245,0.4394244349930556,0.9349726855007942,0.008008867950672,0.1179946351724549,0.4278554575583907,0.0126340903972739,0.1356451052018389,0.0230260431757451,0.3524204860775158,0.2524450209025034,0.1162859326748267,1.0,0.4494666050881168,0.3600332267294587,0.1024871102500847,0.8493949429432567,0.0,0.6810936139958801,0.0163538729548678,0.0251673370741379,0.7113017691664673,0.0,0.0121631718127236,0.0234267379099832,,0.0,0.1745016953713222,0.4883122229145425,0.0,CC(O)CSCCCCCCCCC(C)(C)C,3,1.540724791,CC(O)CSCCCCCCCCC(C)(C)C
5463,0.6044490076458635,0.7577101392838616,0.0201983412181555,0.3330260172907809,0.4571863929588364,0.0118621935246749,0.0106917258807188,0.0393763718830209,0.3491459220033447,0.4021807281793128,0.0307410671113289,1.0,0.5938781137115006,0.357450387159925,0.1898129409670005,0.9510910139859762,0.0,0.5046620181216274,0.0183258202977676,0.0572634389105794,0.8556568296852233,0.0323788731259202,0.0338505276744347,0.1015946954394721,0.0456588129002588,0.0167151403686828,0.0348051559748777,0.4880206740370203,0.2770798841255074,CCN(CC)C(=O)c1nnn(-c2ccccc2)c1C,1,2.713196434,CCN(CC)C(=O)c1nnn(-c2ccccc2)c1C
4172,0.5764985031009859,0.7645910423061865,0.0467942754211286,0.3100828012332236,0.5440846686147698,0.0607120692056787,0.0112818633915647,0.0317541026082935,0.3468392702695287,0.4214655849115008,0.0681714385393314,1.0,0.6120426634839149,0.3570136709160025,0.2195506064694891,0.9488009840911424,0.0059250464290919,0.3858465835272764,0.0424561340493166,0.1553251520107502,0.8560581109506216,0.0411344823046684,0.0501035389457405,0.323513742753829,0.1491473410393817,0.0123592672702875,0.0348554049491597,0.4878974944960177,0.087283759214805,CCCc1c(OCc2cccn3c(=O)c(CCC(=O)O)cnc23)ccc(C(C)=O)c1O,2,2.025769616,CCCc1c(OCc2cccn3c(=O)c(CCC(=O)O)cnc23)ccc(C(C)=O)c1O
12198,0.5735997458878475,0.9379667634216686,0.004762564579663,0.2557292271329194,0.4858102589221784,0.0,0.0116057186505614,0.0122777884369233,0.3530537294875437,0.3020025656396157,0.08424322046249,1.0,0.4334238483608548,0.3568899637995611,0.1721519646036048,0.9483029206933444,0.0,0.5919830752517306,0.0043210430847147,0.0765524398658402,0.592242860434105,0.0207847421764643,0.0065886412551053,0.2084325079190989,0.0239506741958061,0.0296705165864011,0.0174594485497685,0.5356919107749303,0.0563722443076887,CC(C)NC1CCC(c2ccccc2)(c2ccccc2)CC1,2,2.673051987,CC(C)NC1CCC(c2ccccc2)(c2ccccc2)CC1
11107,0.5732472206702026,0.7438830853392446,0.0103010748431283,0.292291414591899,0.3403729217590939,0.0,0.0661211518474508,6.257541731269304e-05,0.3543192997032316,0.3502148069291416,9.134120781371808e-05,1.0,0.6969282502029283,0.3574384730941415,0.3676652342022609,0.9505931479713282,0.0,0.6332281555030093,0.0093460965140712,0.0,0.5961701225661981,0.0195360195360195,0.0231979861636149,0.0730229006955013,0.0479013483916122,0.0045344860777466,0.2040193762539904,0.5357765646010695,0.1091647535592561,Nc1cc(Cl)c(Cl)cc1Cl,3,1.497333483,Nc1cc(Cl)c(Cl)cc1Cl
6146,0.1427487308979418,0.7385205279765596,0.0,0.3399362919470647,0.4025979723994648,0.0,0.011798304176783,6.257541731269304e-05,0.3491925966449101,0.307445167962336,9.134120781371808e-05,1.0,0.3880177882618,0.3566433701001484,0.2405685432909814,0.9470966684427412,0.0,0.5868672971294537,0.0,0.0,0.5929325727495435,0.0103605389184842,0.0,0.1519428484264471,0.0345428495674741,0.0139625960406593,0.0029180395518081,0.7848480382250305,0.0,C=C(c1ccccc1)c1ccccc1,2,1.816384683,C=C(c1ccccc1)c1ccccc1
7459,0.5741331750959875,0.936379153980668,0.0379817494408044,0.1159547636059922,0.5135746604720601,0.0599401723330797,0.1356454723629304,0.0567718566131394,0.3472072185608204,0.4282401052247891,0.0819872599965463,1.0,0.6600447149877959,0.3574631049353063,0.2078521030108209,0.8493476166231632,0.028689669947062,0.3929830481195898,0.043548068461414,0.0207670701090875,0.8560517169971403,0.1361244670699185,0.0509139940543222,0.1155684258786705,0.1298942427869766,0.1427529034332522,0.1745017017994781,0.4878991634777748,0.1026619673484249,CCC(Oc1ccccc1)C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O,3,1.878951655,CCC(Oc1ccccc1)C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O
5640,0.9970745778566352,0.9386270748680337,0.00365407074566,0.2544769301602793,0.3700197332347116,0.0877559688346515,0.0051170136917927,0.0256553690554355,0.3524237661853582,0.523928548336774,0.0273256027879081,1.0,0.680567553893885,0.3626298155076116,0.2471289917189196,0.976191455073021,0.0251295026025558,0.5541828506838796,0.0033153140209407,0.0,0.9971366812537334,0.0,0.0455379089033883,0.0064543735329626,,0.0,0.0609092489424129,0.4130334780153506,0.0,FCOC(C(F)(F)F)C(F)(F)F,3,1.301101641,FCOC(C(F)(F)F)C(F)(F)F
6816,0.44342276461581,0.7578062143265125,0.0379936261604544,0.3161489246856656,0.4550235357804251,0.0826072781840428,0.0086533301084245,0.0241997010826053,0.3488603303460673,0.5301301610375034,0.0584224106444807,1.0,0.5962264102440241,0.3592992758272497,0.2081000656617768,0.959716211823581,0.0351331138751039,0.4551726729936322,0.0344713636608537,0.0561790697707233,0.8578162719073658,0.035536121523511,0.0434257044607646,0.0795930569081823,0.0962106536458378,0.0090689721554932,0.0348964308304631,0.4878196053940741,0.0,CCCC(=O)OC1=C(OC(=O)CCC)C(=O)OC1=O,3,1.431701384,CCCC(=O)OC1=C(OC(=O)CCC)C(=O)OC1=O
7993,0.4540118603290695,0.7078508983779783,0.0177200657178487,0.3221413387355838,0.3323938275555202,0.0477664327609324,0.0082323651838616,0.0266416410887282,0.3417160709950075,0.4396314261774725,9.134120781371808e-05,1.0,0.5788640637965758,0.3596654290461401,0.1576239384078101,0.9617415381144024,0.0059250464290919,0.4917451470405953,0.01607729746233,0.0576847491754266,0.8673913172895539,0.0,0.0248985259617989,0.0169152438915214,,0.0,0.0356036665492919,0.4829858542128349,0.0,C=CC(=O)OOCCOC,2,2.242,C=CC(=O)OOCCOC
6419,0.4399129795006338,0.9679448848640112,0.00365407074566,0.2260463705694242,0.433416749898494,0.011719501361781,0.0663732226655968,0.0276551502522427,0.3540617525605824,0.3733966212389495,0.0208701100938252,1.0,0.6829831089276884,0.358874791671577,0.3862883959044365,0.957247994014478,0.0139772912511046,0.4944704885462068,0.0033153140209407,0.0517788028056728,0.8532398222945816,0.2057396810238975,0.0417920836296838,0.0466574788514509,0.0479013483916122,0.1365000581180736,0.2040473310406819,0.488240408156118,0.0,ClC1=C(Cl)C2(Cl)C3COCC3C1(Cl)C2(Cl)Cl,3,1.53507846,ClC1=C(Cl)C2(Cl)C3COCC3C1(Cl)C2(Cl)Cl
7917,0.5760735903410377,0.940964273823038,0.0335834042637423,0.030300977113044,0.3953588278260999,0.044657423348931,0.1359827979452117,0.0392607560947196,0.3456586294568404,0.4818316817402991,0.0282712311306783,1.0,0.7188461172809439,0.361543170678436,0.1631704188541039,0.8447949017758484,0.0210233908998943,0.5121039297038552,0.0334800021551336,0.0581993234944781,0.8568967097853641,0.0,0.0429006834404771,,0.0190096627068851,0.0,0.1745503856142908,0.4876534066302417,0.1697988909210452,CNC(=O)O/N=C(\C)C(C)S(C)(=O)=O,1,2.6860000000000004,CNC(=O)ON=C(C)C(C)S(C)(=O)=O
855,0.5736627333922122,0.7069581746031757,0.029830360854332,0.3170421030067039,0.3126549543831511,0.0244962839219488,0.0051116435116991,0.0311069580133557,0.3473372024412635,0.3380098698292504,0.0095658209163945,1.0,0.6236681906806215,0.3625711905423868,0.1135101992221604,0.9759351260763364,0.0,0.5532821322190569,0.0270648874840609,0.085352973795941,0.8556396103834125,0.0,0.0233599836968625,0.0205318973731757,,0.0,0.0348064024572526,0.4880121710962625,0.2527568035888294,NC(=O)CCNCCO,2,1.6816192980000002,NC(=O)CCNCCO
5643,0.4410856116344275,0.7258512571164346,0.0146162829826401,0.276885750770435,0.4778452517789106,0.0468780054471241,0.0063357598258025,0.0394947558270323,0.3524254231354844,0.4030927006875902,0.1353164410582072,1.0,0.4671876343886935,0.3619089267371253,0.0999260258750695,0.9728124939241026,0.0124867798223561,0.5118238153777144,0.0132612560837628,0.1156140147317037,0.8543295353269242,0.0,0.0269339539890264,0.0921937720757974,0.0145070877644708,0.0,0.0348038568883409,0.4880984145041592,0.0,CCCCOC(OCCCC)C(OCCCC)OCCCC,3,1.553716703,CCCCOC(OCCCC)C(OCCCC)OCCCC
2673,0.573247314205281,0.7299425853454081,0.0170589283239969,0.3086877213125931,0.3863420181572656,0.0118621935246749,0.0109723661396734,0.0059087712177403,0.3491406437608166,0.3326828024540885,0.038731355634728,1.0,0.5281429984881401,0.3572125071076818,0.1694896632952727,0.9498920234360434,0.0,0.5276223841399141,0.0154774519135791,0.0773092171141717,0.8556418418331707,0.0115556796277628,0.0117044951466395,0.1225444533646198,0.0190096627068851,0.0060459814369954,0.0348050448782917,0.4880211387615383,0.0845628663355238,CCCCC(=O)c1ccc(N)cc1,1,3.324299607,CCCCC(=O)c1ccc(N)cc1
1839,0.5732577234697158,0.9365899940830666,0.0287218670203289,0.2609410155121647,0.4123921074351536,0.0362157852837298,0.0110021471899538,0.0180630509435125,0.3473176736137164,0.463198646788118,0.0280472329272353,1.0,0.5948470918953022,0.3572082581369998,0.1775623660607981,0.9498481645301368,0.0116075846498494,0.4329268130280835,0.0260591584202869,0.0,0.8565218221110438,0.0044862449501523,0.023535069802396,0.0632463652402457,0.0036267719411177,0.0069812980203296,0.0348411112417157,0.4879411921335594,0.0705257317396825,CCC(O)(COC(N)=O)c1ccccc1,2,2.5374663980000003,CCC(O)(COC(N)=O)c1ccccc1
283,0.9956564419553212,0.7604191933555539,0.0255072349017201,0.3231799035397047,0.4859262254016213,0.0463062409072552,0.010942295250216,0.0404798082534049,0.3488944807049069,0.4473498824423304,0.0199652727488814,1.0,0.7003594146357919,0.3572316939116953,0.2398017258865341,0.9499990940029442,0.0116991360272643,0.4159238040474845,0.0231425441353423,0.0308318529378149,0.995192925939567,0.0429821606782305,0.0456080746996479,0.1841991334596108,0.1121246691134627,0.0159620125880373,0.0608287835577906,0.4132595197720901,0.1840231936565942,CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2,2,1.858613097,CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2
1045,0.57404507450979,0.9388810274705196,0.0197034778994041,0.2651746752417144,0.4977288000225289,0.0362157852837298,0.0114597506855377,0.0427390015995629,0.3491164686209426,0.4408717975051532,0.0287893285198262,1.0,0.5394396130767601,0.3569764733943951,0.1841403796219654,0.9486996776108242,0.0114845687697843,0.4156494978342945,0.0178768341085828,0.0286317194552897,0.8565257823348448,0.0089724899003046,0.0254797813760708,0.1645757566855076,0.0217606316467063,0.0139625960406593,0.0348412883678942,0.4879404251791494,0.0548545763457529,CCN(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1,1,3.250292687,CCN(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1
1799,0.5740623751870253,0.937861596942758,0.0288643876561293,0.0244090478445774,0.4742933984338787,0.0574032612730461,0.1391438538186054,0.0362571338491718,0.3489242325067523,0.4611120242981865,0.0205244918101572,0.8467887106137718,0.7270681110956826,0.357066215315841,0.2271636476940468,0.8419722800011077,0.0067472271147498,0.5374127490155184,0.0387995905245954,0.0,0.8559665565827143,0.0549442366136861,0.0521988257052837,0.1150313331650224,0.0615483608011545,0.022339848892235,0.1745771115185311,0.4879716171930641,0.0660550702267726,CCOP(=O)(OCC)SCN1C(=O)c2ccccc2C1=O,0,4.476217509,CCOP(=O)(OCC)SCN1C(=O)c2ccccc2C1=O
398,0.442604642850402,0.7082470234971658,0.0208238484530572,0.3221247248163061,0.3656878562313235,0.0471633897729119,0.0083328955412855,0.0254887345313112,0.3415545381673778,0.4168525654585973,9.134120781371808e-05,1.0,0.5825440524995611,0.3596636587094591,0.1949869037225176,0.9617322584539189,0.0118500928581839,0.4160335321796948,0.0188933388408972,0.053162224019951,0.8568349236899406,0.0,0.0244829578598484,0.042159791373555,0.0029014175528941,0.0,0.0348578538055863,0.4878631538648905,0.0,C=CC(=O)OCCOC(=O)C=C,1,2.753746431,C=CC(=O)OCCOC(=O)C=C
6629,0.5743739644643393,0.937795431259372,0.071291989152596,0.2487135235464283,0.6333468582041268,0.1453496536817307,0.0084493792059369,0.1682717740758334,0.3490013178613311,0.4035407426626415,0.2733984638726104,1.0,0.5456970670697683,0.3601250181453771,0.125198502057255,0.9639893813250578,0.0952464576770085,0.4161468730720904,0.0646827463587219,0.1665774648544679,0.8566786951301701,0.0347119811141444,0.0885403782189579,0.1968179626391635,0.3554471342041734,0.0130272794573251,0.03488310736407,0.4878957472486778,0.0493042931697721,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)CN(C)C(C)C(O)C1(C)O,2,2.434988908,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)CN(C)C(C)C(O)C1(C)O
9321,0.577593656863572,0.7204751142065067,0.0248342207882182,0.1191904942347253,0.4003844988966396,0.0,0.1356641609574039,0.034733119569347,0.3524337514340968,0.3689390635689694,0.0370485221266208,1.0,0.627099607508501,0.3622026782149952,0.1665825626554924,0.8490505495886854,0.0,0.5569222427412868,0.0316194033871517,0.0572634389105794,0.7226965258574486,0.0126890169052664,0.0394274416121353,,0.0345428495674741,0.0024334605870882,0.1745026066552685,0.5350167065247894,0.4454838203828074,CNc1nc(NC(C)C)nc(SC)n1,2,2.0998415130000003,CNc1nc(NC(C)C)nc(SC)n1
2346,0.5736093344648723,0.7421507630407524,0.0231833567568637,0.1176512881866451,0.4767264402366065,0.0362157852837298,0.13564556585494,0.0245537634682931,0.3491160957194856,0.3879675207548083,0.0240687236851176,1.0,0.6360385614600632,0.3572354408412451,0.2478035018211319,0.8493033886461409,0.0060587090966886,0.3750834057705157,0.0301215854600312,0.0214165510182173,0.8556581220912606,0.0225902622139854,0.0317932683760528,0.2195545290509284,0.1154633965144631,0.012091962873991,0.1745016992708062,0.4880033282602035,0.0606121579401797,COc1ccc([C@@H]2Sc3ccccc3NC(=O)[C@@H]2O)cc1,2,2.178065699,COc1ccc(C2Sc3ccccc3NC(=O)C2O)cc1
7146,0.4422986611057207,0.7399462136187891,0.0264296601278726,0.3383722428427327,0.3997075047233018,0.0488498756810038,0.0111722180382543,0.0236082691095996,0.3473139992780261,0.4179219685179153,9.134120781371808e-05,1.0,0.5780381147956104,0.3570574870266539,0.2261227081514406,0.9490543845036702,0.0059250464290919,0.3803434215218559,0.0239794543919828,0.0265811120099755,0.855669910338478,0.0144410045370474,0.0234097293625395,0.1212227031438462,0.0305022958324329,0.0052359735152472,0.0348425073390987,0.4879299118916176,0.0,COc1ccc(C=CC(=O)O)cc1O,3,1.390590825,COc1ccc(C=CC(=O)O)cc1O
6700,0.5765906027196366,0.7442761456518272,0.0068449494249688,0.1139971569756509,0.4150556770662956,0.0,0.1358733836203699,0.0046793881286322,0.3544968691974781,0.3564521450411439,0.0205244918101572,1.0,0.5718786155655258,0.3569981731198267,0.215501161832767,0.8450864426084727,0.0,0.4610248695895204,0.0163538729548678,0.081478005978304,0.7205612374861149,0.0277486717965912,0.0204922013903818,0.0997870445593464,0.0366313342828796,0.0339908377160336,0.1745125505860539,0.5350596899710274,0.1732988575284547,Cc1ccc(N=c2sccn2C)c(C)c1,2,2.478765462,Cc1ccc(N=c2sccn2C)c(C)c1
13056,0.4414258342662036,0.7109972668266513,0.0104119242265286,0.3142834146001635,0.393857074311299,0.0235816948864559,0.0098124463299505,0.0197747573321566,0.341767100425255,0.3591375739778763,0.0496900265284907,1.0,0.4758212299714663,0.3583755131328339,0.1341610678718666,0.955564643465504,0.0,0.5063144054900601,0.0094466694204486,0.0,0.85463381604228,0.0,0.0121821516644713,0.0621211573391184,0.0036267719411177,0.0,0.0348070793876985,0.4880091401008241,0.0,CC(C)=CCC/C(C)=C/COCC=O,2,1.593928171,CC(C)=CCCC(C)=CCOCC=O
6450,0.5744908464129994,0.9389263538734056,0.0184207921772006,0.253035526291877,0.5137183672937817,0.0473072791171139,0.0114675449721088,0.0484251914928954,0.3491168725884011,0.4423789223322751,0.0472707405306669,1.0,0.5289264976187742,0.3569764725746132,0.1802527647696907,0.9486996705889224,0.0114845687697843,0.4233445639433745,0.0167130619062157,0.0280895348853616,0.8565547932848173,0.0387832453190318,0.0262755758103419,0.2172172380174737,0.0345428495674741,0.0544474092876361,0.0348413135689321,0.4879404157859319,0.0553476836545466,CC[N+]1(CC)CCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1,2,2.668765893,CC[N+]1(CC)CCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1
5289,0.5959020340657648,0.9378690839592488,0.0284289079356281,0.0212422644351352,0.4544234742243479,0.0452961922260398,0.1429066347126038,0.0304943053860259,0.3490142197267205,0.4892295247476905,0.0295314241124171,0.8633206805698208,0.7555678569428302,0.35916830984353,0.1913808745844025,0.8269887205048184,0.0121868409716472,0.3864473542621662,0.0408433756577647,0.1135876174266732,0.8557958383030244,0.0166750357136659,0.0584598265157505,0.0220629595605014,0.0349164124699611,0.0031415841091483,0.174834663933537,0.4879887211570068,0.1350806226374856,COc1c(OP(=S)(OC)OC(C)C)cnn(C)c1=O,0,4.921,COc1c(OP(=S)(OC)OC(C)C)cnn(C)c1=O
8154,0.5815758678370713,0.937645017494079,0.024386864348067,0.0202686800618815,0.4439950315487729,0.0345652543005936,0.1429422588124465,0.018455647545022,0.3468392377625405,0.4284089309968974,9.134120781371808e-05,0.8861552609326359,0.8278530039492669,0.357439195045261,0.2681581324188288,0.8264914199186763,0.0113303481514816,0.4259397486216121,0.0371760564645031,0.1042497880270738,0.9952012527278076,0.0094099417609976,0.0499006226898813,0.0783051352559515,0.0088235038151023,0.0060459814369954,0.2040017897656527,0.4852863816179369,0.0700140381621453,C=C(Cl)COP(C)(=S)Oc1ccc([N+](=O)[O-])cc1,0,3.982970461,C=C(Cl)COP(C)(=S)Oc1ccc([N+](=O)[O-])cc1
2078,0.5752539135310151,0.7558548654235212,0.0227755893822126,0.3245080074967541,0.5193355434779675,0.0471633897729119,0.0113585580730286,0.0237470533191232,0.3488882617006814,0.4106318175813483,0.0197823962175663,1.0,0.5661118936847912,0.3570231162399324,0.2295689266013175,0.9489284224725224,0.0059250464290919,0.3802284176875696,0.0206641403710421,0.0800801536032634,0.8566966211169991,0.047392695727953,0.0320214534572748,0.2701703351506502,0.0998126981952143,0.0299949874190335,0.0348469395311952,0.4879093508791101,0.0497422519330372,COc1ccccc1OC(=O)Cc1ccc(C(=O)c2ccc(C)cc2)n1C,2,2.3843092,COc1ccccc1OC(=O)Cc1ccc(C(=O)c2ccc(C)cc2)n1C
5450,0.4414195316318015,0.7459711795467251,0.0104119242265286,0.3163035546397936,0.3607578458841398,0.0235816948864559,0.0109642741936573,0.0125875693584164,0.3491787330341157,0.3653881839075361,0.0095658209163945,1.0,0.5369683939207525,0.3572231946949619,0.2400777004022875,0.949857428997128,0.0,0.3814965675927988,0.0094466694204486,0.0280895348853616,0.8556568940017053,0.023850946298045,0.0126583968111287,0.1096168434046578,0.0345428495674741,0.0115995700051122,0.0348067837963966,0.4880104757527351,0.0,O=C1CCOc2ccccc21,2,1.747979959,O=C1CCOc2ccccc21
7690,0.9956564212043816,0.959856411658202,0.0375423108137532,0.2342289471468794,0.5299890227776962,0.072489010737296,0.0108364426298999,0.0514829928919251,0.3488583940888972,0.3690150389682124,0.0942755021861531,1.0,0.5597494692284236,0.3575771928918074,0.1765621993112794,0.9515928011918,0.0520409618477865,0.5323926314568195,0.0340618882563172,0.0732679372434588,0.9951925229924016,0.110804599925244,0.03507933892514,0.2258407484488249,0.0848822163607526,0.0747678556158967,0.0608287888358955,0.4132594853456529,0.0,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,2,2.116681891,CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO
3606,0.4422710256658835,0.7070569154157145,0.0104119242265286,0.278318059995058,0.3938450827175018,0.0235816948864559,0.0075432959259841,0.0127756549743119,0.3472877038390493,0.3914565651487904,0.0788555612468242,1.0,0.4549299252087643,0.3605508005125217,0.1050752565993122,0.9662033075808928,0.0,0.4099265457231513,0.0094466694204486,0.0302896683678868,0.8565173195354203,0.0,0.0120498148273666,0.0721086000346143,0.0086357123918685,0.0,0.0348392950770035,0.4879543192760137,0.0,CC(=O)OCCC(C)CCCC(C)C,3,1.426667384,CC(=O)OCCC(C)CCCC(C)C
7948,0.5740533136697976,0.7275120213148022,0.0240582751044161,0.3179434593191013,0.4528347811181789,0.0371303743192227,0.0112689043299333,0.0479011137506748,0.3491248553245559,0.3408498737578006,0.0197823962175663,1.0,0.5580277244397915,0.3570083352590159,0.1687103093499485,0.948881012247046,0.0,0.5021074539017624,0.0218279125734092,0.085352973795941,0.8556514322047845,0.0063445084526332,0.0244163385290666,0.1385708991522688,0.017271424783737,0.0069812980203296,0.0348079725631592,0.488006449419153,0.07092806671472,C/C(=C/c1ccccc1)CC(=O)N(CCO)CCO,2,2.244,CC(=Cc1ccccc1)CC(=O)N(CCO)CCO
9158,0.442336193315457,0.7399420748892958,0.0177200657178487,0.2962835937483385,0.469791743202048,0.047020697610018,0.0660692877111234,0.0328120493963403,0.3491122124163072,0.4561449213780809,0.038731355634728,1.0,0.6141562423009512,0.3574575641083162,0.1990943048131965,0.9507420124292696,0.0059250464290919,0.3953723593339799,0.01607729746233,0.107869342925035,0.8565593650797225,0.0161929921688284,0.0374838335754398,0.114100470866287,0.0316580526978606,0.0052359735152472,0.2040105792655632,0.4879283604541179,0.0,CCCCOCCCOC(=O)COc1ccc(Cl)cc1Cl,2,2.8263689860000003,CCCCOCCCOC(=O)COc1ccc(Cl)cc1Cl
3628,0.3451629148595139,0.7438830853392446,0.0,0.2909727521580982,0.3403729217590939,0.0,0.0661673174019894,6.257541731269304e-05,0.3543192997032316,0.3500830987139025,9.134120781371808e-05,1.0,0.5686047385017108,0.357464910111498,0.4796792734873138,0.950522729423138,0.0,0.6332491850607556,0.0,0.0,0.5959171021925077,0.0195360195360195,0.0231979861636149,0.0730229006955013,0.0479013483916122,0.0045344860777466,0.2040281719782338,0.785985302805168,0.0,Clc1cc(Cl)c(Cl)cc1Cl,2,2.158149314,Clc1cc(Cl)c(Cl)cc1Cl
1318,0.4401782942692709,0.764312115632403,0.00730814149132,0.2885170141796449,0.4687074867146049,0.023439002723562,0.06625410165626,6.257541731269304e-05,0.3542850431481291,0.4264837740505247,9.134120781371808e-05,1.0,0.6301908417243794,0.3574161036026289,0.502881415552461,0.950282145155601,0.0,0.4165193780625863,0.0066306280418814,0.0530777646239325,0.8542431601788066,0.0477523548868239,0.0490871179507943,0.0951631286707125,0.2341515037901393,0.0101212033117441,0.2040457755751729,0.4881858677548475,0.0,Clc1cc2c(c(Cl)c1Cl)Oc1c(cc(Cl)c(Cl)c1Cl)O2,0,5.512844426,Clc1cc2c(c(Cl)c1Cl)Oc1c(cc(Cl)c(Cl)c1Cl)O2
7875,0.4404885411214501,0.7521817720271042,0.0185356004671509,0.282780038537761,0.4625259441877183,0.0468780054471241,0.0112052571068294,0.0452889929028534,0.6349008847459243,0.3528163697044494,0.0460610975317551,1.0,0.5380545884154228,0.3570388687098473,0.1927782342227932,0.9489908149745766,0.0,0.3835734097095631,0.0168172267021066,0.0561790697707233,0.8539467676523859,0.0553346155799398,0.0256851849035939,0.2300346963298012,0.0734279944329791,0.038106979964555,0.0347826144079874,0.4881901891417516,0.0,c1cc(CC2CO2)c(OCC2CO2)c(CC2CO2)c1,2,2.148,c1cc(CC2CO2)c(OCC2CO2)c(CC2CO2)c1
9587,0.4403939113052606,0.9378637879214968,0.00730814149132,0.0199833051440072,0.4237864518995291,0.0223844605761725,0.1429330654918666,0.0129703562241715,0.3514692923576359,0.380450356113956,0.0205244918101572,0.8967008339299579,0.7465306730158462,0.3574576756934165,0.2495050647150428,0.8266033318040463,0.0064435405345243,0.4282167360994784,0.0216806451033566,0.0489296602226068,0.8537795096162896,0.0161929921688284,0.0380647264982096,0.0809087017142792,0.0239506741958061,0.0052359735152472,0.2040105833836862,0.4882730727642064,0.0,CCOP(=S)(CC)Oc1ccc(Cl)cc1Cl,0,4.077962063999999,CCOP(=S)(CC)Oc1ccc(Cl)cc1Cl
9492,0.996523442523906,0.9361522261469218,0.0138126249529879,0.2754046693007171,0.4767734894316144,0.032587057488373,0.0111072731116612,0.0097176174564247,0.3490433975238476,0.4651258254231675,0.009205005846731,1.0,0.6925850114969181,0.3572340533891501,0.2959304111437411,0.9500790071204652,0.0171707549523163,0.4873935724289693,0.0125321025125267,0.0772119901732423,0.996617688585102,0.0319134300899214,0.0371939820477146,0.2009075513829891,0.056942298091203,0.0147849461655351,0.0608763296221164,0.4131884445534554,0.1289135513947523,O=c1ccc2cccnc2n1-c1cccc(C(F)(F)F)c1,1,3.054523285,O=c1ccc2cccnc2n1-c1cccc(C(F)(F)F)c1
3662,0.4423336641562483,0.7105125337012838,0.0171697777073972,0.2954271438709753,0.3338920109842428,0.0354438884111308,0.0060765389483644,0.0181134609416756,0.3472551982803474,0.4087254519602843,0.0492224791221697,1.0,0.5434581485270018,0.3617304949280731,0.1430094019005838,0.9713650368788984,0.0059250464290919,0.4116398118990013,0.0155780248199565,0.0,0.85660455199301,0.0,0.0177300834859562,0.0268512759476997,0.017271424783737,0.0,0.0348438836842983,0.4879132186716355,0.0,CC(=O)CC(=O)OC(C)C,3,1.1588314709999998,CC(=O)CC(=O)OC(C)C
12391,0.4413995051686636,0.7311848199913841,0.0067578534808685,0.3420758812579228,0.4367830045388777,0.0118621935246749,0.0118758234222978,0.0059087712177403,0.3473605665667651,0.3241011120355564,0.0103079165089854,1.0,0.4560182498732438,0.3565773138892168,0.2386544246983243,0.94677193948885,0.0,0.5257728332785323,0.0061313553995079,0.0,0.8556388658410947,0.0145902112202397,0.0056336982944495,0.194338353031287,0.0256924896526316,0.0130272794573251,0.0348050668028948,0.4880211369454312,0.0,CC(=O)C=Cc1ccc(-c2ccccc2)cc1,2,1.998609202,CC(=O)C=Cc1ccc(-c2ccccc2)cc1
7806,0.4421480639803816,0.7078236168640933,0.0140659949721886,0.0546719334383673,0.2924617834393019,0.0336788742236962,0.1356941847985359,0.0134201716986649,0.3491315204871862,0.5169571303931654,0.0205244918101572,1.0,0.6132783154249699,0.3637467138008823,0.1228149268321213,0.8703367393680875,0.0081936662536493,0.5401627748749622,0.0211921481295235,0.0,0.8545635320099532,0.0,0.025176834473196,,,0.0,0.165076373085553,0.4881262599435505,0.0,CCO[PH](=O)OCC,2,1.5490000000000002,CCO[PH](=O)OCC
10374,0.574045765259869,0.9410871847517152,0.0264613313802727,0.1180071129308427,0.5607809216545872,0.0480779788084048,0.1356452639435195,0.0658781631742472,0.3418077820808079,0.4051017383099696,0.1267770561622683,1.0,0.5285071321656858,0.3586464666117408,0.1418021296026827,0.8493943098942828,0.0228671012457831,0.4135625350420951,0.0330956699771914,0.1551565286582482,0.8566071439692119,0.0552567511510506,0.0380474093223023,0.2233674155731563,0.1042965949085231,0.0435118134296321,0.1745017034123903,0.4879103073773988,0.0387204512356726,C=C[C@]1(C)C[C@@H](OC(=O)CSCCN(CC)CC)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O,2,2.345205764,C=CC1(C)CC(OC(=O)CSCCN(CC)CC)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O
3379,0.4422613725044522,0.5089223958488065,0.0104119242265286,0.3062836003359455,0.2904098105702824,0.0235816948864559,0.0062814381931136,0.013284044807376,0.3417796447179852,0.4761415679433226,0.038731355634728,1.0,0.5048191033865701,0.3615902641242253,0.1143505040082547,0.971272608117215,0.0,0.4113119350020734,0.0094466694204486,0.0,0.855273710540331,0.0,0.0120328939761772,,,0.0,0.0348391409100894,0.4879544751492108,0.0,CCCCCOC=O,3,1.18999534,CCCCCOC=O
12894,0.4422700935983723,0.7110944583106015,0.0104119242265286,0.314283202232442,0.4179990307870833,0.0235816948864559,0.0098198183186352,0.0127756549743119,0.3490930876631811,0.3902147745296413,0.0788555612468242,1.0,0.463089744505385,0.3583754970343054,0.1282523216128265,0.9555645532750052,0.0,0.4148703717509302,0.0094466694204486,0.0280895348853616,0.8565180567162687,0.0,0.0123434967893648,0.0889099048118662,0.0086357123918685,0.0,0.0348392878475329,0.4879543096883683,0.0,CCCC(=O)OC/C=C(\C)CCC=C(C)C,3,1.323157254,CCCC(=O)OCC=C(C)CCC=C(C)C
181,0.573246563046123,0.9365781398514094,0.0250677962746689,0.2604600753595115,0.3227632177344508,0.0244962839219488,0.0075830927147843,0.0168581856614889,0.3473511879642666,0.4130519639267813,0.0461624250968514,1.0,0.6015734704560353,0.3611373541571001,0.1380912274783713,0.9690139551373964,0.01142290383536,0.5841372675550079,0.0227438443993462,0.0,0.8556583783225146,0.0190335253578997,0.0170072675518663,0.0210798956867775,,0.0293113787789816,0.034838543889332,0.4879529659697591,0.1207039036311261,NC1(C(=O)O)CCCC1,1,2.6961513260000003,NC1(C(=O)O)CCCC1
5408,0.5750393388700454,0.7164056711611665,0.0202102179378055,0.3457821929835247,0.4119368543556231,0.0360730931208359,0.011502174469642,0.0251779000407916,0.3252512257213936,0.4428823631149315,9.134120781371808e-05,1.0,0.6197311679093069,0.3565895611207256,0.2267495207189824,0.9468220770791684,0.0060386978745332,0.3940270222648883,0.018336595966308,0.0573707352497811,0.8540431075785188,0.0103605389184842,0.0252001905405139,0.0888611325444989,0.017271424783737,0.0060459814369954,0.0347840551589744,0.4881584305911507,0.0770676212188268,C#CCOc1cccc(O/C(O)=N/C)c1,1,3.13611361,C#CCOc1cccc(OC(O)=NC)c1
9056,0.5808612438251786,0.5074894767349902,0.015305132722342,0.3109257146461224,0.2654883583347613,0.0119687072536806,0.0059103387269564,0.0067413735579888,0.3417798493470311,0.3031540792883151,0.0292568759261472,1.0,0.6203426294831259,0.3619096873274748,0.1193062321414398,0.9728231460939292,0.0,0.5076267819503144,0.0138862448591081,0.0,0.8600164300114372,0.0,0.0181199942806211,,,0.0,0.0349537710214521,0.4853868900246898,0.1647902788502004,CCCCON=O,1,3.0942690230000003,CCCCON=O
9496,0.575160065787941,0.7698303861766844,0.0161523387240444,0.3046863212161328,0.5231696865457637,0.0581774943839408,0.0123289526524639,0.0288113273122733,0.3524439445600286,0.4579079982694733,0.0294397524574623,1.0,0.5589051002568386,0.3561285626343176,0.207702863906099,0.9446363044741748,0.0,0.3761904948242495,0.0146549092149925,0.075991706257546,0.8541412224831609,0.053772981680766,0.0329608231542055,0.2927395890341407,0.21461751481028,0.0197976814085486,0.0347871524513159,0.488169328710927,0.0530711919296385,COc1cc2c(cc1OC)-c1c(C)c3ccc(OC)c(OC)c3c[n+]1CC2,2,2.563999319,COc1cc2c(cc1OC)-c1c(C)c3ccc(OC)c(OC)c3c[n+]1CC2
6561,0.9956565241944542,0.939137895072926,0.0209861636216077,0.2660145361285608,0.5171567301573503,0.0470781377798542,0.0660275133852151,0.0493549979424323,0.3491279549522998,0.3721066558062208,0.0085390544487978,1.0,0.6880630639593011,0.3570132364181572,0.2423463983433028,0.948866605221005,0.0114566278189299,0.5155722661454438,0.0190406063109498,0.127913737243283,0.9951934411042934,0.0526964087219789,0.0453344457667532,0.2803558938880114,0.0776295671536904,0.0282413118232314,0.2040017887095156,0.4132595065763347,0.1081509542162115,O=C1CN2CCOC2(c2ccccc2F)c2cc(Cl)ccc2N1CCO,3,1.797976932,O=C1CN2CCOC2(c2ccccc2F)c2cc(Cl)ccc2N1CCO
1374,0.5742349037807328,0.9363698884772812,0.0815732694629743,0.2524475054834508,0.6526322326721278,0.1791070561847697,0.0099368301552776,0.1525862434317367,0.341704828250456,0.41462455360847,0.2644832032253055,1.0,0.5553564203845568,0.3583305572714673,0.1477529384596829,0.9553352042844382,0.120526848182069,0.4120158213101819,0.0740108834252257,0.1737514450747847,0.8575548126720898,0.0345881284677442,0.1010200938399273,0.389884192714794,0.4240278252446322,0.0117461874010321,0.0349323982675372,0.4878635015294345,0.0218565981326508,COC1C(OC(C)=O)CC(=O)OC(C)CC=CC=CC(O)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(OC(=O)CC(C)C)C(C)O2)C(N(C)C)C1O,3,2.072935444,COC1C(OC(C)=O)CC(=O)OC(C)CC=CC=CC(O)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(OC(=O)CC(C)C)C(C)O2)C(N(C)C)C1O
4321,0.4400937482894129,0.9596117149310964,0.00730814149132,0.2390817388852235,0.4942401733884001,0.023439002723562,0.0662882881175438,0.0178006945461275,0.3524256176780447,0.3492323262501061,0.0443835002234434,1.0,0.5635011577826532,0.356940980533873,0.2292133096572816,0.9485192040746196,0.0043012248624508,0.3787713868560523,0.0066306280418814,0.0,0.853765879963708,0.1803347213400854,0.024492672731534,0.1901740933166305,0.0222338363809502,0.2448212553404827,0.2040149905292897,0.4881904850509007,0.0,CCOc1ccc(C2(c3ccc(OCC)cc3)CC2(Cl)Cl)cc1,2,2.667697818,CCOc1ccc(C2(c3ccc(OCC)cc3)CC2(Cl)Cl)cc1
2151,0.4434245473809217,0.94101110477766,0.0295334428630812,0.0322120734060549,0.3576103798846617,0.0447245990415352,0.1359165619196097,0.0183364193511609,0.3457919850288349,0.4591476811446471,0.0073150520623366,1.0,0.6983875092827985,0.3574577978038637,0.2630628014361548,0.8461935190642608,0.0206091759296739,0.5681077171637279,0.0298054991828451,0.0,0.855024893497399,0.0109890109890109,0.0297044609818635,0.0554854058182344,0.0145070877644708,0.0060459814369954,0.1745516881292553,0.4879446011608238,0.0,O=S(=O)(O)c1ccccc1O,2,1.962237205,O=S(=O)(O)c1ccccc1O
3739,0.5732574452824777,0.7060793893070243,0.0250677962746689,0.3897712019319648,0.1611874666934929,0.0244962839219488,0.0004216720696619,0.0113842528028364,0.3456152977630561,0.4663395271943998,9.134120781371808e-05,1.0,0.717940151628265,0.3667916014352396,0.1508535541369497,0.9955557893265508,0.006048062309157,0.6152908778176229,0.0227438443993462,0.0,0.8556560741885246,0.0,0.0161680122520539,,,0.0,0.0348386650677718,0.4879526210294217,0.2536106741608438,NC(=O)O,2,1.710067564,NC(=O)O
6280,0.5732548411876401,0.7277594399110319,0.0170589283239969,0.357965605510013,0.2406707098182033,0.0118621935246749,0.0091117477407065,0.006034055035829,0.3463792544348395,0.3566745209425926,0.0103079165089854,1.0,0.6131277573541919,0.3588546582625243,0.146355983686129,0.9578493435459008,0.0058633814946676,0.5582253491040878,0.0154774519135791,0.0243809785274503,0.8556439666385041,0.0,0.0110489343368118,,0.0145070877644708,0.0,0.0348051381008042,0.4880207882203166,0.1733130605193462,C=C(C)C(N)=O,2,1.684200823,C=C(C)C(N)=O
10221,0.4425485352740022,0.938716411380902,0.0330370751598408,0.2541153474064478,0.4614482082630265,0.0830937907308539,0.006617205459194,0.0539993043195906,0.3472990820806597,0.4769724868678749,0.093596594007097,1.0,0.5794696943858353,0.3613806067861379,0.1702347462153794,0.9699615952516646,0.0413337831847034,0.5095734987681215,0.0299743179899786,0.0,0.8559886040290567,0.1128549580331325,0.0452489269553377,0.0233287394257254,0.0479013483916122,0.0433187391566746,0.0348606150084568,0.4878994714188432,0.0,CC1(C)OCC2OC3(C(=O)O)OC(C)(C)OC3C2O1,3,1.182904218,CC1(C)OCC2OC3(C(=O)O)OC(C)(C)OC3C2O1
9239,0.5755144569854134,0.9361836135689384,0.0176646410261485,0.2654156236439342,0.4571420236556092,0.0126340903972739,0.0117388915319848,0.0243558209962185,0.3530403382593619,0.3358715142544005,0.0686389859456524,1.0,0.5191868426460937,0.3565895030357125,0.154466661252185,0.9467989545903842,0.0,0.5258199647519509,0.0160270110091413,0.0567212543406513,0.7164522580555411,0.0219572575053308,0.0191971778825349,0.1056741158167592,0.1055262482315027,0.012530562550837,0.0347354160168684,0.4883120669554587,0.1320435985267088,Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=NCCN1,0,5.512519304,Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=NCCN1
6168,0.440526965367612,0.9390021411934056,0.0219244244739602,0.0253585193740098,0.4936028833676587,0.0610878623609609,0.6411902630936142,0.051987176021097,0.3538104177938723,0.4066914416477046,0.116019544540831,1.0,0.6121723106584305,0.3673770524662839,0.2006271926343363,0.4900383484931047,0.0509846406164035,0.4416052059663188,0.0198918841256442,0.0,0.8543074851980675,0.0,0.0825488698715371,,,0.0,0.1399851003489277,0.4883037817562732,0.0,C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1,3,1.648248262,C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1
2189,0.9972729029221254,0.9743326772083288,0.0215245749124091,0.0313744032856597,0.4333011473951434,0.1298516811093806,0.135916338453668,0.036703584510128,0.3455644338207744,0.5847643552962084,0.0344369788524958,1.0,0.7311841606239937,0.3619568409628472,0.3206375616230565,0.8462561226779984,0.0331464478248715,0.5797852083215349,0.0225391066970779,0.0,0.997270351589625,0.0,0.0740194176571898,,,0.0,0.174551693727494,0.4130583609733947,0.0,O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,1,2.843794646,O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
5123,0.5959622066780026,0.936826276672804,0.0283220174587778,0.2666025630449521,0.516946084467565,0.0460870040075247,0.0660694445213873,0.0411945531883664,0.3526344290371322,0.4059637435496895,0.0375115899470802,1.0,0.7213730538208242,0.3567606469063277,0.2494079771927265,0.9474519952174442,0.0057442031551818,0.3790756955310849,0.0256963775794256,0.0744397268994908,0.8558309893627437,0.0780986549907057,0.0596002268233302,0.1809704927772571,0.0794975898013985,0.0334125268629522,0.2040105833128433,0.4879859195984517,0.149194012840395,CCOC[C@H]1CO[C@@](Cn2cncn2)(c2cc3cc(Cl)cc(Cl)c3o2)O1,2,2.600151422,CCOCC1COC(Cn2cncn2)(c2cc3cc(Cl)cc(Cl)c3o2)O1
320,0.5769806406511411,0.9389882853426889,0.021112848631208,0.0296334281354839,0.3366554783264963,0.02248664393561,0.1357894072683232,0.0257113997680255,0.325373004884253,0.4703495987110744,0.0103079165089854,0.8566827839344956,0.715815206937255,0.3637467159763446,0.1560400296319814,0.8683851919689266,0.0074638006036194,0.5287859563764936,0.0226791903881036,0.0,0.8541601082078464,0.0,0.0315501960028994,,,0.0,0.1650802851341974,0.4881488323664052,0.2299233944092046,CCOP(=O)(C#N)N(C)C,0,4.64165898,CCOP(=O)(C#N)N(C)C
2957,0.5751079793478764,0.7112759671296447,0.0201904234050555,0.3021643442827009,0.4622628222027229,0.0218569998443633,0.0091064433088777,0.0258590616171126,0.6276019049183383,0.3596638580156108,0.0379892600421372,1.0,0.5693124531538529,0.3591416808351376,0.1875315798872927,0.9593472293748851,0.0,0.3724835675993082,0.0183186365187406,0.0572634389105794,0.855370005829097,0.0126890169052664,0.0266399079691906,0.079419384630915,0.0013188261604064,0.0098730463433186,0.0348172670849366,0.487964872279371,0.1256086778139039,C(=NCCCCCCN=Cc1ccco1)c1ccco1,1,2.74492811,C(=NCCCCCCN=Cc1ccco1)c1ccco1
4118,0.1463232281813256,0.7634327518637103,0.0,0.2846226445929168,0.4277787892273291,0.0,0.0126579807209727,6.257541731269304e-05,0.3524304471905531,0.3241027848335688,0.0584224106444807,1.0,0.3862052210496328,0.3557692942943689,0.1737439479323755,0.9428215583550352,0.0,0.5508492328617015,0.0,0.0,0.6058675980740614,0.021956530775661,0.0,0.1716673093070523,0.1174785285572153,0.0105804675147421,0.0031306607997541,0.7834487356372748,0.0,CC(C)c1ccc2ccccc2c1C(C)C,3,1.326980205,CC(C)c1ccc2ccccc2c1C(C)C
3973,0.99565646843609,0.7478479666110416,0.0184524634296007,0.2903614530382117,0.5052197552286702,0.0463062409072552,0.0660275105156227,0.0243463512695696,0.3488926249240313,0.4203941937401777,0.0486632600608939,1.0,0.6557196391890507,0.3572652333105266,0.2315551604023406,0.9501212003608837,0.0235595616841963,0.413159885847922,0.0167417970223235,0.0492196822288101,0.9951934254608176,0.020597102299143,0.0372786485788932,0.2116726283526367,0.1237793778060085,0.0122172715355769,0.2040017882967523,0.4132595280623571,0.0558240416120157,CC(C)OC(=O)C(C)N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1,2,2.08376054,CC(C)OC(=O)C(C)N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1
4882,0.5956384705602493,0.9378665315714008,0.0394861339298085,0.0307401861211809,0.4802587946529469,0.0565906058735635,0.1357305170471985,0.0309157220024987,0.349004200235312,0.5709697213630326,0.0409576424125007,0.8224479424013551,0.6709121864405266,0.35916959208295,0.1618276494607154,0.8698212776454336,0.0132827446906111,0.3865994998244866,0.0393491496201576,0.0,0.8558949193337037,0.0144410045370474,0.0590290913667896,0.0576666779755668,0.0388345480152746,0.0035123978125444,0.1650821924165119,0.4879592031660172,0.1139632725953282,COc1c(OP(=O)(OCC(C)C)OCC(C)C)cn[nH]c1=O,0,3.967845568,COc1c(OP(=O)(OCC(C)C)OCC(C)C)cn[nH]c1=O
9401,0.4425025092187185,0.7453255289937533,0.0306854846691343,0.2760222304648147,0.4481485513761062,0.0591682754604807,0.0084442896677469,0.0303142423755949,0.3488778727580295,0.4013268326635056,0.0482058353433089,1.0,0.5645629333705157,0.3599932636580366,0.193248530462268,0.9630470114841304,0.0291538342226953,0.4101466214943954,0.0278407356189723,0.0820684711735597,0.8567402738446888,0.0446703998531964,0.0298630491207143,0.1553217352182976,0.1328092194187306,0.0346117012239687,0.0348562210593087,0.4878947606937246,0.0,CCOC(=O)C1CC(=O)C(C(=O)C2CC2)C(=O)C1,2,1.752523862,CCOC(=O)C1CC(=O)C(C(=O)C2CC2)C(=O)C1
150,0.4425846346529831,0.7399672036858362,0.0251786456580692,0.3386388014902465,0.4122035824291612,0.0480779788084048,0.0111673303850503,0.0172932504010708,0.3468275300648861,0.4182992072373304,0.0103079165089854,1.0,0.5739773420223719,0.3570658461740995,0.2398224621001667,0.9491207683152408,0.0118500928581839,0.4438679388698635,0.0228444173057236,0.0812095292073034,0.8566674387509766,0.0103605389184842,0.0235054418350033,0.1187171349712223,0.0316580526978606,0.0060459814369954,0.0348570722077741,0.487863585705144,0.0,CC(=O)Oc1ccccc1C=CC(=O)O,2,1.815971789,CC(=O)Oc1ccccc1C=CC(=O)O
5216,0.4432714877717489,0.7290977976209823,0.0416476969061145,0.1165087179114216,0.550271402578325,0.0943267795458238,0.1356454534839388,0.0615290612788902,0.3488704690763785,0.4250420051085179,0.1511959181393517,1.0,0.554102702262064,0.3619036177015066,0.1433591660713815,0.8493578566405912,0.0341222114218659,0.4096044741549061,0.0468741581508952,0.0,0.8574724934155625,0.0,0.0566833827533018,0.2214113579900494,0.0766917088571814,0.0,0.1745017044350568,0.4878635251399121,0.0,CCCCOC(=O)CC(SC(CC(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC,3,0.691,CCCCOC(=O)CC(SC(CC(=O)OCCCC)C(=O)OCCCC)C(=O)OCCCC
3471,0.602727500272979,0.9414230792000858,0.0832241334943288,0.0320190899280418,0.6144692985128231,0.0641810172885227,0.1359584621175075,0.0262860389827854,0.3449566428375907,0.4616700434693633,0.0145387629168595,1.0,0.7013797025846878,0.3559448938339158,0.2860774041023666,0.8461006878286373,0.0200862138970232,0.5335278497982952,0.0815287081769364,0.0942536901709733,0.8553479737585288,0.0646205818031121,0.0874280467739895,0.5094115337967944,0.2095853207648461,0.0320378860208529,0.174561096712742,0.4878236837961891,0.1610317114909686,Nc1c(N=Nc2ccc(-c3ccc(N=Nc4cc(S(=O)(=O)O)c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)O)c2ccccc12,3,1.814679501,Nc1c(N=Nc2ccc(-c3ccc(N=Nc4cc(S(=O)(=O)O)c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)O)c2ccccc12
4370,0.4409179497090321,0.9376467151824632,0.0153170094419921,0.0214903243708644,0.3525818555516699,0.0344912798997517,0.1429102849993275,0.0173500686175839,0.350413882739762,0.4321684088172405,0.0589715070170204,0.8640855509282134,0.6496222561234386,0.3622396627100102,0.1405027871564899,0.8269533308877178,0.006668792743928,0.5472076711706566,0.0289470375891237,0.0,0.8536796148717906,0.0,0.0312355044079939,,0.0036267719411177,0.0,0.1748346988143286,0.4882716708183828,0.0,CC(C)OP(O)(=S)OC(C)C,3,1.297112808,CC(C)OP(O)(=S)OC(C)C
12479,0.5755056327644705,0.9352073624799944,0.0096557730754765,0.2635409376116719,0.5066505346288952,0.0,0.0076652138402988,0.0176685393459145,0.3525905027194329,0.2741496338002908,0.2191122231603949,1.0,0.4180255570060848,0.3607425960065685,0.1011989100379054,0.9673192335701648,0.0,0.5202728293227291,0.0087606185233742,0.0523209873756009,0.7166651571064504,0.0192038120407299,0.0133519526298177,0.0603265572558402,0.0072535438822354,0.0049672806229499,0.0176389226104636,0.5353027854979164,0.0966637367762974,CCCCCCCCCCCCCCCCCC1=NC(C)CC(C)(C)N1,1,2.86904359,CCCCCCCCCCCCCCCCCC1=NC(C)CC(C)(C)N1
4371,0.5741243921190924,0.7564643534114267,0.0330766642253409,0.2800403382896075,0.4599626890297336,0.0474487740986997,0.0111512128127684,0.0350093458467147,0.3488616794005577,0.3982971821070467,0.0279555612722805,1.0,0.6659066606609613,0.3570662153158414,0.2689005285039039,0.949119551432916,0.0294505701409349,0.5336414204040293,0.0300102368851133,0.0561790697707233,0.856189727915058,0.0696475527115755,0.0377058166429888,0.1787521145963621,0.1190874738382331,0.0294044157704495,0.0348344443302336,0.4879701366004997,0.1390925068125122,O=C1CC(N2C(=O)c3ccccc3C2=O)CC(=O)N1,3,1.5089217540000002,O=C1CC(N2C(=O)c3ccccc3C2=O)CC(=O)N1
11816,0.5762009657593474,0.7536612628708934,0.0164769690611453,0.2831850454138396,0.4621949869549816,0.0,0.0115338980499568,0.012702996320326,0.354817897935463,0.3328724505779122,0.0184810815636996,1.0,0.5228108403888665,0.3569091542085232,0.2342215827119798,0.9483990100454448,0.0,0.5177818020096591,0.0149494441550977,0.024880933399369,0.7182719163338185,0.0462566058210575,0.0202363804664683,0.2694153802420914,0.101471091257136,0.0261078899506108,0.0177006107739495,0.535217781989123,0.2004801506632264,NC1=NCC2c3ccccc3Cc3ccccc3N12,1,3.113450664,NC1=NCC2c3ccccc3Cc3ccccc3N12
3300,0.4399109250562665,0.5095735160954057,0.00365407074566,0.3106528672922345,0.312211514660581,0.011719501361781,0.006052520096784,0.0134201716986649,0.3524254269887923,0.2346582935892734,0.0584224106444807,1.0,0.4232143842294713,0.361899818701444,0.0844717834748789,0.9727414815313166,0.0,0.4929972526281693,0.0033153140209407,0.0578070073658518,0.8532389531200646,0.0,0.0065236171672325,,,0.0,0.0347525374526635,0.4882404526394927,0.0,CCCCOCCCC,3,1.245482656,CCCCOCCCC
2177,0.5759878470887105,0.7517981921939808,0.0312634850254359,0.2937291531057715,0.4117832363001588,0.0118621935246749,0.0660690562500838,0.0120584795959731,0.3472660823702325,0.3582726555979432,0.0095658209163945,1.0,0.7505543008051502,0.3572436027324869,0.2683792943223007,0.9497321633520972,0.0117787495003522,0.5547716434033974,0.0283651514879402,0.0439456013476431,0.8556420309463814,0.0161929921688284,0.0352150369341787,0.1025548753156777,0.0596824975372054,0.0052359735152472,0.2040105744755823,0.4880207450562555,0.2214549970050181,N=C(N)NC(=O)Cc1c(Cl)cccc1Cl,1,3.238817975,N=C(N)NC(=O)Cc1c(Cl)cccc1Cl
10908,0.5738231814944681,0.7408228929179084,0.0272451948771749,0.321549612132091,0.5176789663451182,0.047020697610018,0.0111682737345532,0.0398108319766602,0.3491170724155563,0.3959582278334385,0.0301818480500531,1.0,0.574818726322925,0.3572428522318133,0.1779686050119417,0.949942899110766,0.0,0.3804119423205724,0.0247193836317594,0.0816021877400204,0.8556982123123964,0.0222733964948232,0.0386397201959362,0.2333230903941024,0.0579935585454475,0.0112819549522427,0.0348122926938118,0.4879989854088084,0.0898448219469357,CCOc1ccc(C(=O)NCc2ccc(OCCNC)cc2)cc1OCC,2,2.093964214,CCOc1ccc(C(=O)NCc2ccc(OCCNC)cc2)cc1OCC
3602,0.4422717100683613,0.9354305780190936,0.0104119242265286,0.2659740871176508,0.4198578119428522,0.0235816948864559,0.0096225935556828,0.0117588753081838,0.3418190106363387,0.3929130972890114,0.0783880138405032,1.0,0.463089744505385,0.3585024333118639,0.1282523216128265,0.9561865479347166,0.0055595223406923,0.4172071618399577,0.0094466694204486,0.0,0.8566108547704252,0.0,0.0122741117185147,0.0452476214350664,0.0125204055490876,0.0,0.0348393152180642,0.4879543320348879,0.0,C=CC(C)(CCC=C(C)C)OC(=O)C(C)C,3,1.350871032,C=CC(C)(CCC=C(C)C)OC(=O)C(C)C
10155,0.5747140906268935,0.7120847565690451,0.005103030542964,0.3285033607081821,0.3204701572930655,0.0,0.009870532234358,0.0051008047451051,0.3526843357688706,0.3000769730578129,0.029998971518738,1.0,0.4751170418987293,0.3581776285975561,0.165894862687515,0.95481117767455,0.0,0.5252775994540044,0.0046299455828738,0.0520192371545402,0.7151794339875369,0.0125062767852494,0.0065850984346715,0.0669622951843079,0.0048356959214902,0.0046831970833925,0.0175676987939475,0.5354242059094311,0.1377247227341691,CCc1ccc(C)nc1,1,2.517593881,CCc1ccc(C)nc1
3995,0.996598183503698,0.93615490801556,0.0354401314356974,0.2753702191248475,0.5249973204049122,0.0678109974333395,0.0660274894371522,0.0166323747357549,0.3468508420700087,0.5032795425233879,0.0290789373877987,1.0,0.8290761703460059,0.3572076153597147,0.2776426898960235,0.9499479570283414,0.0506322955093245,0.4975813797408616,0.03215459492466,0.1566527530377745,0.9967872611260334,0.0270943392143418,0.0723193674888964,0.1987728490456,0.1036727886379073,0.0097704595929938,0.2040017900664664,0.4131275652352599,0.1401729119421285,CCN(Cc1c(F)cccc1Cl)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-],2,2.133676921,CCN(Cc1c(F)cccc1Cl)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
4578,0.5761049053527809,0.9352062869180086,0.0215245749124091,0.1174087187802316,0.4522155022030472,0.0355504021401366,0.1356752973801005,0.0660450768997853,0.3490920681272323,0.4922311994780603,0.0275291355380874,1.0,0.6924168622557132,0.3612132564311595,0.1660302851416781,0.849002763848144,0.006048062309157,0.4966882929969206,0.0377040642229844,0.161945493736605,0.8568622261688281,0.0063445084526332,0.0526379659336422,0.0156321187831486,,0.0099345612458998,0.1745115322742254,0.4876693881049624,0.2064461134194939,CSC(C)(C)C=NOC(=O)N(C)SN1CCOCC1,0,5.408580538,CSC(C)(C)C=NOC(=O)N(C)SN1CCOCC1
12500,0.5815757558312067,0.749754097026722,0.024386864348067,0.2786135164996723,0.4274785130014897,0.0356197964479831,0.0660244821653446,0.023832690872573,0.3473538503331857,0.4361399902327114,0.0183797539986033,1.0,0.7160100973182258,0.3572489873314917,0.2467998223302214,0.9500912913875263,0.0111301975281353,0.5224844763539268,0.0221260394030279,0.0265388823119662,0.9952012091019046,0.0276982095058574,0.0374054032349854,0.1192394513957824,0.0456588129002588,0.0163671173470185,0.2040017838108431,0.4852863726783896,0.0791133914752752,O=[N+]([O-])c1ccccc1C1OCC(CCl)O1,1,3.573845929,O=[N+]([O-])c1ccccc1C1OCC(CCl)O1
9416,0.588235830170196,0.7534231598899912,0.0228389318870128,0.2807942099303953,0.5011570355260193,0.0355865805740247,0.0109164220548492,0.0178517304547731,0.347225782464911,0.4016037946260373,0.0292568759261472,1.0,0.5933677671531161,0.3574504482457593,0.2329047940312722,0.9510910306578758,0.0058740282821991,0.5190842082421969,0.0207216106032578,0.0280895348853616,0.8560064072518655,0.0555133493717048,0.0327090304350175,0.2440278767936879,0.0799077368820423,0.0298188204810824,0.0348246541660481,0.4879708987326774,0.1185243957116671,CC(=O)CCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,2,2.65101404,CC(=O)CCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
8136,0.5766930916291211,0.958548739447523,0.0711850986757457,0.2430076976949247,0.4788276770790214,0.0488498756810038,0.0067496765416018,0.070633071608197,0.3471988036535968,0.4633016346992619,0.0442917686929729,1.0,0.708234119538747,0.3611668818004274,0.1779075876949297,0.96928239255091,0.0294072270752007,0.4315456819203097,0.064585765341858,0.0567212543406513,0.8565233219182115,0.105885299253277,0.0691578063793687,0.061118208290391,0.0489907106335646,0.0500314769554312,0.0348441261541623,0.4879256042911414,0.4066734888809503,N=C1NC2C(COC(N)=O)NC(=N)N3CCC(O)(O)C23N1,0,6.197340056,N=C1NC2C(COC(N)=O)NC(=N)N3CCC(O)(O)C23N1
9644,0.5745003785360565,0.9400845901502056,0.0129772956709356,0.0292803655292144,0.4359378405544092,0.02248664393561,0.1357378649509654,0.0604798892033632,0.3516033769297833,0.4222553865667445,0.0095658209163945,0.8641533140396696,0.7479909057257137,0.3626927203680277,0.1865085154150556,0.8700530073416165,0.0076134091631542,0.5365255312161182,0.0152978574379052,0.1916976380103854,0.8541623352336838,0.0144937570657892,0.0520420622805483,,,0.0188495046548901,0.2040193685684319,0.4881487724154814,0.1610151774258942,O=P1(N(CCCl)CCCl)OCCCN1CCCl,1,3.204641038,O=P1(N(CCCl)CCCl)OCCCN1CCCl
9814,0.4436029349063011,0.9378660578472402,0.022922068924563,0.0212422816040736,0.4658285731765567,0.0445051907864404,0.1429066767827609,0.0134201716986649,0.3490412290156733,0.5083796762292424,0.0205244918101572,0.8640216286627589,0.6814569980480725,0.3566886533575522,0.2347013935346342,0.8269888190703697,0.012252668676472,0.40999558426514,0.035847057344516,0.0752155498661504,0.8580871322487326,0.0256050827209733,0.0457748373646335,0.1203825184893624,0.0479013483916122,0.0092523472917661,0.1748346644056132,0.4877527211100931,0.0,CCOP(=S)(OCC)Oc1cc2ccccc2oc1=O,0,4.383399647,CCOP(=S)(OCC)Oc1cc2ccccc2oc1=O
5962,0.441398172557732,0.7078018169771627,0.0067578534808685,0.2905245221553117,0.2393144360165433,0.0118621935246749,0.0660644993045936,0.0177967862561117,0.3489394311018934,0.3360124092987184,9.134120781371808e-05,1.0,0.7195255179302908,0.3625665224638956,0.2742193428049845,0.9750220420109168,0.0,0.5284918288139543,0.0061313553995079,0.0,0.8556366193464264,0.0,0.0167948324607754,0.0258174941318504,,0.0,0.2040105656444246,0.488021246660596,0.0,O=C(CCl)CCl,0,3.802671124,O=C(CCl)CCl
9384,0.5769656904733689,0.7477778465858086,0.0094182386824758,0.284982859712435,0.269368765127937,0.0,0.066317643279732,6.257541731269304e-05,0.3253470852935983,0.3869528162282729,9.134120781371808e-05,1.0,0.564578426954179,0.3598165206880822,0.5728685950132095,0.96178014533546,0.0,0.5208776585303612,0.0085451051525655,0.0,0.7230990901041939,0.0,0.022362828892492,0.0182557251738753,0.0145070877644708,0.0,0.2040224953183159,0.5348788465271875,0.1505388264324068,N#CC(Cl)=C(Cl)Cl,1,3.398353955,N#CC(Cl)=C(Cl)Cl
1396,0.5741040163965387,0.7522499474683926,0.0128031037827352,0.3097661260829742,0.4565225987260741,0.0118621935246749,0.0112213989359921,0.0308352895099682,0.3491203306426088,0.3525082597227293,0.0584224106444807,1.0,0.5191868426460937,0.3570154175014767,0.154466661252185,0.9489429860867892,0.0,0.5404933414736397,0.0116161706865896,0.0535126528546587,0.8556422451924394,0.0381448929430475,0.0198608884843405,0.1570399750791541,0.0512502846513989,0.0195260910019553,0.0348051451708798,0.4880207541711258,0.138411817059351,CCCN(CCC)CCc1cccc2c1CC(=O)N2,2,2.480102025,CCCN(CCC)CCc1cccc2c1CC(=O)N2
5158,0.4413919788791911,0.7109956411638841,0.0067578534808685,0.3144738218959433,0.3502365945512978,0.0118621935246749,0.0098129792279766,0.0064171610508044,0.3417687874396072,0.3391776970514506,0.0496900265284907,1.0,0.4497614344806672,0.3583709050963088,0.137121464666508,0.955526243458917,0.0,0.5391198915141056,0.0061313553995079,0.0,0.8546102528308294,0.0,0.0056557998619832,0.059901640474699,0.0036267719411177,0.0,0.0348049531364748,0.4880212541498192,0.0,CC(C)=CCC/C(C)=C\C=O,1,2.484,CC(C)=CCCC(C)=CC=O
2232,0.5737994016658805,0.9413740712094576,0.0660899859458817,0.0320240696036014,0.528865750275919,0.0879054043378725,0.1359580545162561,0.0379784305836407,0.3449565405431509,0.4573914590302373,0.0145387629168595,1.0,0.760926943510783,0.3571581514085086,0.3202165898713764,0.8461020070787321,0.0412853178634509,0.5400050354353538,0.0659830103626012,0.048677497658882,0.8561126142069275,0.0898365847278841,0.0738021609858921,0.222346355528521,0.2228910169414116,0.0385351852609729,0.1745610795881876,0.4878236837962255,0.0933140007895054,O=C1C(=C2Nc3ccc(S(=O)(=O)O)cc3C2=O)Nc2ccc(S(=O)(=O)O)cc21,2,2.324472708,O=C1C(=C2Nc3ccc(S(=O)(=O)O)cc3C2=O)Nc2ccc(S(=O)(=O)O)cc21
13053,0.6030866499510468,0.9414218487455788,0.1403274015716858,0.0320187033647786,0.6499108091173048,0.0760432108131976,0.1359585943902429,0.0379060917071796,0.3449565949090166,0.4692339576802847,0.0073150520623366,1.0,0.7389569279907081,0.3567619934142852,0.2714245084810654,0.8460982825187856,0.0580365071155346,0.5330396662220752,0.1333381225193512,0.0497618667987381,0.8558734543164859,0.0809541921434835,0.1381796347863815,0.4887276839255817,0.3057213562233696,0.0304178701773564,0.1745611072242195,0.4878236837893404,0.2826398296062362,Nc1ccc(N=Nc2ccc(N=Nc3c(S(=O)(=O)O)cc4c(c3N)C(=O)/C(=N\Nc3ccc(N=Nc5ccc(N)cc5N)cc3)C(S(=O)(=O)O)=C4)cc2)c(N)c1,2,2.599787037,Nc1ccc(N=Nc2ccc(N=Nc3c(S(=O)(=O)O)cc4c(c3N)C(=O)C(=NNc3ccc(N=Nc5ccc(N)cc5N)cc3)C(S(=O)(=O)O)=C4)cc2)c(N)c1
11079,0.5815808390994113,0.7407589279665274,0.0254953581820701,0.2909004534636243,0.4351901711913384,0.0239002950862021,0.0660244901996783,0.0242782789078302,0.3473278264593046,0.428395715158972,0.0199652727488814,1.0,0.6891052613927111,0.3572392166377687,0.1973975427117232,0.950014438689779,0.0048868076169572,0.3798227039658894,0.0231317684668019,0.1604035390936951,0.995201113471748,0.011912857576339,0.0369287636944892,0.1153367875311612,0.0239506741958061,0.0052359735152472,0.2040017841420841,0.485287354267897,0.1474016060246805,CCOc1ccc([N+](=O)[O-])cc1CNCCCl,0,4.014864814,CCOc1ccc([N+](=O)[O-])cc1CNCCCl
1470,0.5958569176783814,0.7607345376804809,0.0138126249529879,0.2918417753664576,0.4154975432506113,0.0,0.0660854817727687,0.0099495211309335,0.3490765450186703,0.4466635149397968,9.134120781371808e-05,1.0,0.7331529768533754,0.3574503620285151,0.3382629384796222,0.951090801096497,0.0055180482277191,0.5026333312719484,0.0125321025125267,0.0,0.8556887592511457,0.0226520656457604,0.0316654499401216,0.0945415927769249,0.0456588129002588,0.010122882129478,0.2040106022899758,0.4880198047938359,0.1772036655490191,O=c1c(Cl)c(Cl)cnn1-c1ccccc1,2,1.980755238,O=c1c(Cl)c(Cl)cnn1-c1ccccc1
1372,0.4418176018020354,0.9591635497172278,0.0368415843544013,0.236566584964748,0.5494892373649534,0.0724315705674597,0.0108296833867098,0.0531193184743475,0.348860187981085,0.3783429100967623,0.1231481271655327,1.0,0.5208199055031375,0.3575795881575237,0.1711639141079573,0.9516058541972348,0.0358530678241356,0.5217229912227075,0.0334261238124315,0.0732679372434588,0.855906127592186,0.1409849488291622,0.0372188573634633,0.313269475205751,0.1489036929620696,0.0836354440719466,0.034832424811981,0.4879714575104968,0.0,CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1,2,2.128864537,CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1
11155,0.574716070093922,0.762476956790666,0.0198697519745046,0.2961756728201034,0.4163464154349937,0.0244962839219488,0.0660273244731347,0.0162971983125401,0.3473408734469719,0.435351315100202,0.0103079165089854,1.0,0.6775087786183766,0.3564886067275656,0.290806948101471,0.946388787039534,0.0059250464290919,0.526876518830631,0.0180276934681489,0.050673107861276,0.8556593221680938,0.0282756575722847,0.0240611152410199,0.133709563279319,0.1019930505182757,0.0085902537228937,0.2040017842634074,0.4879529014749281,0.08504780736258,Cc1cnc2c(C(=O)O)c(Cl)ccc2c1,3,1.4705927559999998,Cc1cnc2c(C(=O)O)c(Cl)ccc2c1
3597,0.4404129797345455,0.9354184022868308,0.0109622122369801,0.0273565326254651,0.3533619471592325,0.0328512176329117,0.640969591587081,0.0289992416275061,0.3524258177424199,0.5151733151345484,0.0404017507224137,1.0,0.55652641869327,0.3637467087738019,0.1284367396427193,0.4907933554354119,0.00873915549145,0.4860848801278202,0.0099459420628221,0.1153520953527937,0.8539492370380886,0.0,0.0265940246603409,,,0.0,0.1399254423199365,0.4882797866118578,0.0,CCO[Si](C)(OCC)OCC,2,1.948613714,CCO[Si](C)(OCC)OCC
9209,0.4395940579230741,0.9375080237332007,0.016017735901344,0.1133319385910942,0.5628943212815358,0.0252681807945478,0.1357745907135429,0.0145102548283362,0.3524262523998366,0.3495260952925921,0.1955509701593219,1.0,0.4857887552944674,0.3568673439673064,0.1552628866127263,0.8476834997902875,0.0,0.5978259024641037,0.0327077459097357,0.1401880973541988,0.7124246926604769,0.0264430454816756,0.0252656766555268,0.1280068334506876,0.1037704022994571,0.0090689721554932,0.1745148518813153,0.488260746084273,0.0,CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,3,1.838309139,CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
6615,0.5741381933847964,0.9391762357739394,0.0122448979591836,0.2500362458308499,0.4987792448350293,0.035158504085343,0.0117008311950725,0.0454085941465442,0.3524454209695995,0.3953347295091054,0.0449527820979395,1.0,0.5536223829619971,0.3567469114429432,0.205065422760825,0.9475758573245155,0.0,0.3749793260523405,0.0111097142651891,0.0507703348022055,0.8540308881774344,0.098872103864017,0.0270032242561844,0.2595173812370613,0.1700616527906663,0.0397087932830286,0.0347760823288338,0.4881715695067565,0.0590275232002567,COC1=CC=C2C3Cc4ccc(OC)c5c4C2(CCN3C)C1O5,1,3.4363872580000003,COC1=CC=C2C3Cc4ccc(OC)c5c4C2(CCN3C)C1O5
9426,0.5751834718232531,0.737093293701949,0.0311803479878857,0.2820003461839686,0.3578719450287364,0.0363584774466237,0.0067976357701574,0.0297455856881887,0.3489164011123239,0.4205910545900663,0.0103079165089854,1.0,0.7064734580342162,0.3609751787866988,0.2006067106411954,0.9684824663730076,0.0177238071515996,0.5514347717461658,0.0282897218081571,0.0249872344322208,0.8558333255103344,0.0181055276248427,0.0304980547413523,0.0258174941318504,0.0512502846513989,0.0035123978125444,0.0348171974469878,0.4879713037877999,0.2243122532795274,CC1=NC(=O)NC(=O)C1CO,3,1.318455693,CC1=NC(=O)NC(=O)C1CO
4033,0.4436207379627259,0.7741457718940603,0.0296799224054316,0.2723637098870608,0.4977578715220474,0.0579491975321996,0.0120580113232217,0.019454453114988,0.3488791876909412,0.4755847892282941,0.0370541652294952,1.0,0.5734872980925828,0.3563696683877058,0.277260372138378,0.9455716986059174,0.011827265843722,0.3764806627692009,0.0269283956825487,0.0546284171973279,0.8581121547401892,0.1023786666325308,0.0389322199436921,0.2159659904570079,0.3099772068977058,0.0501036907281374,0.0348927767237676,0.4877458011983639,0.0,COc1cc2c(c3oc(=O)c4c(c13)CCC4=O)C1C=COC1O2,0,4.813298761,COc1cc2c(c3oc(=O)c4c(c13)CCC4=O)C1C=COC1O2
8001,0.4422709268635914,0.7107491491897168,0.0104119242265286,0.309140346628736,0.3844529076357977,0.0235816948864559,0.0109459272528685,0.0127756549743119,0.3473638237920222,0.3915254246103128,0.0292568759261472,1.0,0.5055086404785324,0.3572472197542616,0.1794735031880835,0.9500500035720446,0.0,0.4099330086821381,0.0094466694204486,0.0302896683678868,0.8565174942925863,0.0063445084526332,0.0120779247665155,0.0713359262843766,0.0029014175528941,0.0069812980203296,0.0348392911932979,0.4879543355846609,0.0,CC(=O)OCCCc1ccccc1,2,1.5788853859999998,CC(=O)OCCCc1ccccc1
2679,0.5742304736625334,0.9412034025461472,0.0400997644450602,0.0315781978328293,0.4441081452780111,0.0326887160952503,0.1359127065595358,0.0212847602401737,0.3468234118311552,0.4350486204133262,0.0364805867806701,1.0,0.6955782609406105,0.3574441216460095,0.1845387332327963,0.846399325265316,0.0159353717681372,0.5549344437693182,0.0393922522943194,0.0535126528546587,0.8557261541820328,0.0109890109890109,0.0436707181202343,0.0869935497315575,0.011514283189158,0.0060459814369954,0.1745499571804507,0.4879329923609239,0.1979297656595668,CCCCNC(=O)NS(=O)(=O)c1ccc(N)cc1,2,1.790064345,CCCCNC(=O)NS(=O)(=O)c1ccc(N)cc1
8890,0.4394237088591897,0.936116798586805,0.008008867950672,0.2533801422193936,0.3570856179477237,0.0126340903972739,0.0085198529075576,0.0113950958760366,0.3532192951109387,0.2467258376569988,0.0776459182479123,1.0,0.4264165177321695,0.359598970369963,0.1010859028750363,0.9615455352642712,0.0,0.6732541153694418,0.0072663924857671,0.0,0.7113017493848922,0.0109890109890109,0.0058296445985594,0.0730229006955013,0.0048356959214902,0.0181379443109865,0.0347353348141646,0.4883122732378167,0.0,CC(C)(C)C1CCC(O)CC1,2,1.580136692,CC(C)(C)C1CCC(O)CC1
9073,0.4425667376538937,0.7073287689327753,0.0295334428630812,0.2987250813859528,0.4278509895404313,0.0489925678438977,0.0071765625829989,0.0224553625521826,0.3468281023860819,0.3961966554781099,0.1043106180022033,1.0,0.5086292521189715,0.3609739238954983,0.1254301638341409,0.9682511588351268,0.0118500928581839,0.5795569949593462,0.02679549577055,0.0561790697707233,0.855830767938153,0.0,0.0224746851087972,0.0578485684239618,0.0012089239803725,0.0,0.0348563631178457,0.4878636938192684,0.0,O=C(O)CCCCCCCCCCCC(=O)O,2,1.948487982,O=C(O)CCCCCCCCCCCC(=O)O
3452,0.440413735672547,0.9356405180406916,0.0109622122369801,0.0270339389191033,0.3696772765007919,0.0328512176329117,0.6409655400101482,0.0345624226246823,0.3524258177424205,0.5331513149479493,0.0307410671113289,1.0,0.6313963184618377,0.3637467087770178,0.1560003325387071,0.4909028439796835,0.00873915549145,0.4877458272868561,0.0099459420628221,0.0867105110487778,0.8539494195258556,0.0,0.0326777519139417,,,0.0,0.204001783953756,0.4882797866118573,0.0,CCO[Si](CCl)(OCC)OCC,2,1.858045511,CCO[Si](CCl)(OCC)OCC
1359,0.575878676145223,0.937862934157826,0.0248223440685682,0.0212427011293448,0.4449198678952343,0.0452961922260398,0.1429066278795092,0.031192208161054,0.351353279554057,0.4703073571301195,0.029998971518738,0.872629114008842,0.7439461470048393,0.3601580382933965,0.1885466080074381,0.8269885927829695,0.006668792743928,0.3976011116609426,0.0375711643109857,0.1419489365396711,0.854241377933559,0.0126890169052664,0.0523124191046443,0.0548084217023289,0.0217606316467063,0.0031415841091483,0.174834663186403,0.4881607340821653,0.1420684007261236,CCOc1cc(OP(=S)(OC)OC)nc(CC)n1,2,2.222786309,CCOc1cc(OP(=S)(OC)OC)nc(CC)n1
6506,0.4397737232682559,0.9378004306441076,0.024026603852016,0.2435454906886006,0.5384497963271074,0.0379022711918217,0.0111012351113645,0.0335517469604203,0.3490781977869334,0.2963238968107945,0.1619811408124982,1.0,0.4536523464550955,0.3573509413035986,0.1347243989763238,0.9505552294557554,0.011618231437381,0.5909381365091009,0.0217991774573013,0.0,0.7122766696118357,0.0706185412242019,0.0171734930805421,0.3256789875730791,0.0959722664401061,0.0727186811885238,0.0347543719304542,0.4882589765904741,0.0,C=C1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)CCC(O)C(C)(C)O,0,4.619767217,C=C1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)CCC(O)C(C)(C)O
10892,0.5747180754786052,0.936182240817893,0.005103030542964,0.2412757665722658,0.4011353191924025,0.0,0.0665913804109791,0.0051008047451051,0.3529981895886659,0.3885827204433303,0.0056875572180734,1.0,0.5049650571239144,0.3585419029772513,0.5960492896261607,0.955794390816259,0.0037644165305748,0.5611351225926082,0.0046299455828738,0.0,0.7167668551395632,0.0179449798006093,0.0466974414465319,,0.088255949006193,0.0030418257338603,0.2040586228149041,0.5354241520843084,0.088978925088406,Clc1nc(C(Cl)(Cl)Cl)c(Cl)c(Cl)c1Cl,2,2.259245797,Clc1nc(C(Cl)(Cl)Cl)c(Cl)c(Cl)c1Cl
5628,0.5746754390763071,0.938918441280896,0.0184207921772006,0.1140044496100414,0.4925558482486171,0.0473072791171139,0.135873623622615,0.0494419711590235,0.3491224744127614,0.4453703799647628,0.0268375899283234,1.0,0.5993524369343172,0.3571906948035031,0.2014017823284034,0.8450319454635159,0.0114845687697843,0.4233990364724316,0.0268565578922792,0.0524282837148027,0.8565544430007823,0.0434812711973677,0.0325444211341831,0.1702541670246667,0.0345428495674741,0.0733044421398394,0.1745125526966163,0.4879404505855813,0.0597490014738289,C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)c2cccs2)C1,2,1.968322295,C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)c2cccs2)C1
8183,0.5742612598469272,0.9390530141610296,0.0774084997723628,0.2438771686204466,0.557771842288396,0.1098473292124703,0.0114251912236347,0.0872093379313504,0.3471276371036045,0.424319918814802,0.0447597828778884,1.0,0.6412592294261503,0.3569164101247329,0.2171650423383643,0.9483475260257886,0.0812026376347631,0.5257590507265795,0.0702322156570463,0.0258894014028364,0.8563616576567679,0.057487830375446,0.0655488199389829,0.1171817514451911,0.435933208659741,0.0210524145452366,0.0348627796557802,0.4879709071306568,0.0707475679369116,CN(C)C1C(=O)C(C(N)=O)C(=O)C2(O)C(=O)C3C(=O)c4c(O)cccc4C(C)(O)C3C(O)C12,2,1.981930865,CN(C)C1C(=O)C(C(N)=O)C(=O)C2(O)C(=O)C3C(=O)c4c(O)cccc4C(C)(O)C3C(O)C12
9721,0.3460851693442257,0.9679503322048564,0.0,0.2220177012692454,0.4439013952966079,0.0,0.20917948903627,0.0191772720252746,0.3540179304799161,0.3726703105753168,0.0279930244908729,1.0,0.6689931198892363,0.358782217786777,0.4440294233308554,0.9569182019042328,0.0139772912511046,0.6592081831412685,0.0,0.0728965167694389,0.6058746997611566,0.208175641660032,0.0409833972732122,0.0578285056983015,0.0737783374074686,0.1607215625070578,0.5908965431661656,0.7880809119876144,0.0,ClC1=C(Cl)C2(Cl)C3C(Br)C=CC3C1(Cl)C2(Cl)Cl,2,2.60390599,ClC1=C(Cl)C2(Cl)C3C(Br)C=CC3C1(Cl)C2(Cl)Cl
13208,0.4423866068614563,0.93542474698299,0.0184207921772006,0.264246455204321,0.4146508887190046,0.0362157852837298,0.0076342442358081,0.0171090730751912,0.3491647998522224,0.395311227343831,0.0939010434809805,1.0,0.504493346844069,0.3604562795805411,0.138630186069189,0.9656543437881718,0.0057442031551818,0.4406773779072969,0.0167130619062157,0.0561790697707233,0.8566125957114898,0.0174369185982576,0.0183666216518611,0.0835266646442773,0.0145070877644708,0.0454888343441419,0.0348454233471717,0.4879525822304643,0.0,O=C(OC1(O)CCCC1)C1CCCCC1,2,1.833,O=C(OC1(O)CCCC1)C1CCCCC1
8771,0.5732470457306198,0.7148673976223818,0.0183099427938003,0.3536493929003709,0.2987700250050758,0.0126340903972739,0.01068979540773,0.0052246875684245,0.3545202965712822,0.3438867981181644,9.134120781371808e-05,1.0,0.6089987490459782,0.357431413261194,0.2026573934439241,0.9509554371370638,0.0,0.6289086673986677,0.0166124889998383,0.0514198157113353,0.7121834354978555,0.0146520146520146,0.0116086939866258,0.0659836393778577,0.0072535438822354,0.0060459814369954,0.0347353848379031,0.4883122046146692,0.136570067899091,Nc1cccc(O)c1,2,2.063424503,Nc1cccc(O)c1
3625,0.5731419295721685,0.9410111047776596,0.0238167818048654,0.031910743553504,0.3576103798846618,0.0208265225705754,0.1359209631755952,0.0085720004606992,0.3457919850288353,0.4147184819500868,0.0175316273635084,1.0,0.7064509909772739,0.3572272819983402,0.2182860842130328,0.8463195063616608,0.0099489743934044,0.5445199444447391,0.024618810725382,0.0,0.8550193553734893,0.0109890109890109,0.0238588652901378,0.0554854058182344,0.0145070877644708,0.0060459814369954,0.1745509649629678,0.4879909019118782,0.0958685111647237,Cc1ccccc1S(N)(=O)=O,2,1.7681741780000002,Cc1ccccc1S(N)(=O)=O
6972,0.5737790205069342,0.7444141314522783,0.0365565430828005,0.3268730736575941,0.480080605910151,0.0474487740986997,0.0112188489989761,0.0236979262552008,0.3468275001647825,0.3689275035192738,0.0599066018296624,1.0,0.6127182829892746,0.3569831609959636,0.1924386572630481,0.9488354595008168,0.0,0.5211882098412739,0.033167507767461,0.0497618667987381,0.8561670799998442,0.0166750357136659,0.0362423253140171,0.1380143941760513,0.1093273972608143,0.0045344860777466,0.0348343406361324,0.4879708577877678,0.11432493589357,CC(=O)CC(=O)Nc1cc(C)c(NC(=O)CC(C)=O)cc1C,3,1.687418099,CC(=O)CC(=O)Nc1cc(C)c(NC(=O)CC(C)=O)cc1C
2911,0.5753834681167007,0.7444876689988863,0.0113224727330311,0.1126422583016614,0.4654036756321545,0.011719501361781,0.1358736416539389,0.0508296097117872,0.3524280813092317,0.3774290433565564,0.0205244918101572,1.0,0.5974761739631776,0.3574003946045734,0.1697496894364078,0.8450151730905467,0.0,0.3815753452038791,0.0204162999946121,0.0902954253309196,0.8535995695310434,0.0412769101952714,0.0341987463663387,0.1033890123308347,0.0406773778846502,0.0291074446257905,0.1745125529988519,0.4882402017984036,0.1936008758013339,CCN(CC)CCOc1ccc2nc(N(C)C)sc2c1,2,2.523030722,CCN(CC)CCOc1ccc2nc(N(C)C)sc2c1
6928,0.581575500784772,0.7497184958020159,0.024386864348067,0.2937598946377199,0.4008913038101336,0.0356197964479831,0.0109117610481785,0.0194138528525794,0.3473298453117092,0.4357545735007048,0.0093728216963434,1.0,0.6470811346507677,0.3572489836408026,0.2019533851893006,0.950091207707496,0.0111301975281353,0.5101920943865678,0.0221260394030279,0.0887461566428685,0.9952011264983582,0.0084593446035109,0.0305682325666438,0.0716843065406138,0.0345428495674741,0.0060459814369954,0.0349607001221863,0.4852863828293025,0.0902508574096143,COC(OC)c1ccccc1[N+](=O)[O-],2,1.760858781,COC(OC)c1ccccc1[N+](=O)[O-]
5227,0.4414795561885363,0.7403667835750125,0.0140659949721886,0.2768553799831061,0.439171413746493,0.0353011962482369,0.0109964689685351,0.0127756549743119,0.3491776200343225,0.4551586868249456,0.0474637397507181,1.0,0.5243848211777805,0.3572190817222944,0.1987244297887999,0.9498455368364764,0.0,0.4198333700068912,0.0127619834413893,0.0539789362881981,0.8556770378748147,0.0397855049107556,0.0194262948335224,0.2049667261148095,0.0534730385728846,0.028348678818478,0.0348118465427976,0.4879971577892108,0.0,O=C1CCCCC1Cc1ccc2c(c1)OCO2,3,1.471,O=C1CCCCC1Cc1ccc2c(c1)OCO2
910,0.443199252850857,0.7397066135657869,0.0590668857261624,0.2650518057751039,0.421104882726387,0.0979851356877953,0.0075754400130551,0.0448481496870526,0.3468280513719839,0.4247380581640048,0.0190403006249754,1.0,0.6143820555231136,0.3604145246338576,0.209693565423385,0.965256992988704,0.0481946723571571,0.5790015044114838,0.0535909915411001,0.0,0.8561864675348493,0.0,0.0451991797409651,0.0812565659805728,0.0936448175713002,0.0,0.0348924686474385,0.4878636898506122,0.0,O=C(O)CC(C(=O)O)C(CC(=O)O)C(=O)O,2,2.1339842630000003,O=C(O)CC(C(=O)O)C(CC(=O)O)C(=O)O
5574,0.4400387724307513,0.7107032480899145,0.00365407074566,0.3162343658818955,0.3385720945021622,0.011719501361781,0.0109341663366809,0.0139285615317289,0.352709798421431,0.2864036797711253,0.0095658209163945,1.0,0.4704288945375373,0.3572504154825119,0.168285433908896,0.9500650578358008,0.0,0.4885598008686065,0.0033153140209407,0.0311036371654511,0.8532274709689952,0.0063445084526332,0.0061811376796505,0.0573864152797742,,0.0069812980203296,0.0347570876798453,0.4882213432755832,0.0,COCCc1ccccc1,2,1.521374119,COCCc1ccccc1
7872,0.4423000807311545,0.9361404394323598,0.0184207921772006,0.2692642284382108,0.4100348037618743,0.0362157852837298,0.0109413631944634,0.0235997855999718,0.3490512395204282,0.423791263142745,0.038263808228407,1.0,0.5255141591653913,0.3572504141041583,0.1748604215900388,0.9500650507361488,0.0114845687697843,0.413612616039167,0.0167130619062157,0.0280895348853616,0.8565242936669009,0.0063445084526332,0.0178874327527557,0.0678362621375203,0.0036267719411177,0.0069812980203296,0.0348412294740734,0.4879405685386971,0.0,CC(C)(O)C(=O)OCCc1ccccc1,2,1.76,CC(C)(O)C(=O)OCCc1ccccc1
327,0.5740470630403622,0.7287738027484528,0.0116946099487321,0.2906401234756338,0.5148921883109748,0.0235816948864559,0.0660647883502966,0.037895662698422,0.3491020440174891,0.3981681221138681,0.0955782338862133,1.0,0.5501300010268799,0.3572285469841753,0.1574575843192884,0.949992337647504,0.0,0.4106209417073815,0.0106104416228156,0.1335915457694328,0.8565192928792061,0.0094099417609976,0.0312288189913749,0.1521612820160683,0.0140064392381388,0.0060459814369954,0.2040105817072717,0.4879540824064109,0.0508379373712049,CCCCCCCCCCOC(=O)Cc1ccc(N(CCCl)CCCl)cc1,1,3.443453879,CCCCCCCCCCOC(=O)Cc1ccc(N(CCCl)CCCl)cc1
1341,0.5737260525645642,0.7439351162971135,0.1038737900591856,0.2558112358635479,0.5442238847984736,0.1226825478307676,0.0073295349207032,0.130903524952469,0.3524456211522394,0.384646668183173,0.1359369545557082,1.0,0.6461180726746272,0.360712226204304,0.13953360156789,0.9669698512305364,0.0915641900320318,0.5173632659456644,0.0942439970546505,0.0814948914008186,0.85444027466096,0.0728061107451728,0.0858499164255538,0.1183111677412227,0.3487917573889835,0.0354159257264818,0.0348409023501321,0.4881006052708139,0.1422184598654833,NCC1OC(OC2C(N)CC(N)C(O)C2OC2OC(CO)C(O)C2O)C(N)C(O)C1O,3,1.65751191,NCC1OC(OC2C(N)CC(N)C(O)C2OC2OC(CO)C(O)C2O)C(N)C(O)C1O
5385,0.4413922816041349,0.9351995349959168,0.0067578534808685,0.2532006179597593,0.2707471917108931,0.0118621935246749,0.066076920603503,0.0172883964230476,0.3418214475473196,0.3495446509782637,0.0175001808613381,1.0,0.6773267710175536,0.3614423652903725,0.2328078235757417,0.9697670108648424,0.0048380331943269,0.5375053578232123,0.0061313553995079,0.0257235867297421,0.8546114379356097,0.0,0.0167286945266552,,,0.0,0.2040105857611278,0.4880212892077996,0.0,CC(Cl)(C=O)CCl,2,1.939694858,CC(Cl)(C=O)CCl
8907,0.439915137191786,0.5074894767349901,0.00365407074566,0.3109245998230847,0.2654883583347613,0.011719501361781,0.0074281150293236,0.0067413735579888,0.3417798493470321,0.3182335066737047,0.0292568759261472,1.0,0.4549299252087643,0.3604080792855395,0.1050752565993125,0.9653827301522068,0.0,0.3734477120161741,0.0033153140209407,0.0,0.8533586364212753,0.0,0.0063411465897065,,,0.0,0.03475259118063,0.4882404130091476,0.0,C=COCCCC,3,1.000655225,C=COCCCC
7894,0.4436580903842451,0.9585527737269772,0.0425938755715671,0.2356389169382382,0.5980093055005271,0.0830746861638536,0.0107255594311449,0.0591094577460958,0.3489819962404152,0.4557737285643018,0.2068228031037465,1.0,0.5195197622850013,0.3579720505808819,0.1672402024243852,0.95357023141226,0.0417819517938069,0.4043842860050536,0.0386451392755158,0.0502281502322774,0.8578386372195176,0.1649189375153631,0.051609332607669,0.3625574253253228,0.1825746166160175,0.1070183635332929,0.0348969963723707,0.4877411715731999,0.0,CC1OC(OC2C=C3CCC4C(CCC5(C)C(c6ccc(=O)oc6)CCC45O)C3(C)CC2)C2OC(C)(C)OC2C1O,0,5.332000000000002,CC1OC(OC2C=C3CCC4C(CCC5(C)C(c6ccc(=O)oc6)CCC45O)C3(C)CC2)C2OC(C)(C)OC2C1O
7131,0.5780013739865508,0.9463820580211484,0.02182941071676,0.0235470602214831,0.5097129066341909,0.0,0.1359767155132606,0.1077820546807647,0.67832916815423,0.3867451815246513,9.134120781371808e-05,0.7453854026964071,0.6635593574212316,0.3641207697554593,0.1803866502301771,0.869524855826142,0.0223528251282226,0.5263291034707642,0.0303766096154882,0.3435806334634765,0.7153022408690173,0.3586618623725894,0.0851831862903387,,,1.0,0.1651136925479349,0.5354380798177001,0.4830618235072713,C1CN1P1(N2CC2)=NP(N2CC2)(N2CC2)=NP(N2CC2)(N2CC2)=N1,1,3.596831513,C1CN1P1(N2CC2)=NP(N2CC2)(N2CC2)=NP(N2CC2)(N2CC2)=N1
3341,0.4394235523688434,0.7042394134658652,0.008008867950672,0.2816550541398006,0.3133655797735309,0.0126340903972739,0.0068611582743642,0.0113950958760366,0.3524253375083071,0.2383005077412052,0.0769038226553214,1.0,0.4232143842294713,0.3611260640329784,0.0844717834748789,0.9689701721272944,0.0,0.6895189088014955,0.0072663924857671,0.0,0.7113014696099793,0.0,0.0057190709954536,0.0341831316257422,,0.0,0.0347353298145143,0.4883122898198934,0.0,CCCCCC(O)CC,3,1.239653112,CCCCCC(O)CC
12071,0.9956563612240996,0.9382004622561037,0.0319364991389378,0.240227313731299,0.5528722640158197,0.0708025248292041,0.0108502262704431,0.0420394213645406,0.3485212126693274,0.4660000573108763,0.1064438160788277,1.0,0.5413797966628486,0.3575775098709484,0.1714266679539837,0.951594571536192,0.0404737485572983,0.417624641295189,0.0289757727052315,0.0754680707259841,0.9950484945460496,0.0950909160340272,0.0360715145236209,0.3031154450040131,0.2418340785472907,0.0772372469827857,0.0608287871086457,0.4132594567119684,0.0,CCCCOC(=O)C(=O)C1C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3C(O)CC21C,2,2.047818855,CCCCOC(=O)C(=O)C1C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3C(O)CC21C
5332,0.4423052614191318,0.7109932591960875,0.0104119242265286,0.3579578562498245,0.3708690543713454,0.0235816948864559,0.0111548207977977,0.013284044807376,0.3490385132339352,0.4135692228570016,9.134120781371808e-05,1.0,0.5255214080838099,0.3570778126207011,0.22026293573083,0.9492159139026758,0.0,0.4092409349231827,0.0094466694204486,0.0265811120099755,0.8565167045105537,0.0063445084526332,0.0118724203563484,0.0786103639653104,0.0048356959214902,0.0069812980203296,0.034840605221502,0.4879505065958209,0.0,COC(=O)C=Cc1ccccc1,2,1.7933782109999998,COC(=O)C=Cc1ccccc1
10877,0.5741381677944981,0.939139460673186,0.0165996951641956,0.2424428921866094,0.4987599702986089,0.0360730931208359,0.011500550221807,0.0490455367984639,0.3526373403032128,0.3878949934572318,0.0641762897013711,1.0,0.5470502902745141,0.3568719828087473,0.1899689200661196,0.9481741729337017,0.0060587090966886,0.3827497339156019,0.0150607927300156,0.1003490041253531,0.8538913164141091,0.1011224567298298,0.0268299365170519,0.2797957470835876,0.1700616527906663,0.0443920536426887,0.0347688344331714,0.4881881902245705,0.0590011689891736,CCOc1ccc2c3c1OC1C(O)C=CC4C(C2)N(C)CCC341,2,2.587609816,CCOc1ccc2c3c1OC1C(O)C=CC4C(C2)N(C)CCC341
87,0.5768672403225612,0.9400789954292942,0.0560026920564539,0.0327106972221762,0.5171021255877898,0.0789685140913854,0.1358574299273414,0.0509509717135032,0.3468180554327916,0.5221353552854052,0.0103079165089854,1.0,0.7431673560011955,0.3574502743906029,0.22413664223792,0.8477090944879601,0.0162047985440368,0.3846582781310504,0.0538208724699627,0.0,0.8556623025316011,0.0230495558237507,0.0774944042812747,0.0960664481886555,0.0542657589332198,0.0091875655461438,0.1745510381324973,0.4879078119831115,0.1874280305673355,CCOc1ccccc1OS(=O)(=O)N/C(O)=N/c1nc(OC)cc(OC)n1,2,2.13642307,CCOc1ccccc1OS(=O)(=O)NC(O)=Nc1nc(OC)cc(OC)n1
1834,0.996780544886142,0.93618589483055,0.0304994160612838,0.2756372545282329,0.5254509246202609,0.0770363085014211,0.0109855166271785,0.0386360783754481,0.3490794752618115,0.5053830044461397,0.0563839383909897,1.0,0.7576756219457187,0.3572214390108692,0.2386915212909107,0.949909679741474,0.041094419370555,0.4980860777002609,0.0276719168118388,0.1383234420806718,0.9967874900240806,0.0598257602873964,0.0747111577022626,0.2036247734084509,0.095071754550935,0.0215460906478057,0.0608924540746769,0.4130980295863616,0.2310760824734093,NC(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F,2,2.1328123480000003,NC(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
1519,0.4426948925240945,0.7082361552850682,0.0281319899443773,0.3036386798686601,0.5182039763730166,0.0706023924964739,0.0069336134086803,0.0522039270940157,0.3488704354452245,0.3946872211916201,0.1342182483131277,1.0,0.4952044042420037,0.3613932046040675,0.1183224518952755,0.9702853997487788,0.0,0.4124932729335846,0.0255239668827786,0.1139860771365752,0.8568905716352488,0.0,0.0381532037390953,0.0829915634140079,0.0029014175528941,0.0,0.0348649815160812,0.4878635257625207,0.0,CCCCCCOCCOC(=O)CCCCC(=O)OCCOCCCCCC,2,1.972386273,CCCCCCOCCOC(=O)CCCCC(=O)OCCOCCCCCC
10372,0.5737803748264241,0.7689566651670151,0.0230408361210633,0.3158594914568049,0.48795431703872,0.0237243870493498,0.011792621309026,0.0120055346543455,0.3488884236155933,0.4083195428919319,9.134120781371808e-05,1.0,0.5833268073661662,0.356775640663715,0.2875214536167669,0.9477430289804176,0.0,0.5602901106847546,0.0209047969684452,0.0,0.8558243329853887,0.083239713361791,0.0256182747695214,0.256662902595215,0.1981251913543422,0.0399213719586359,0.034814898149807,0.4879708769901855,0.1170773946070202,O=C1NC(c2ccccc2)=C2C(=O)NC(c3ccccc3)=C12,3,1.760883676,O=C1NC(c2ccccc2)=C2C(=O)NC(c3ccccc3)=C12
8663,0.4395823020249718,0.5084062396768333,0.016017735901344,0.3022692895238452,0.2904098105702824,0.0252681807945478,0.0064454455013356,0.0237443960008886,0.3524253841525919,0.2342132620210648,0.0379892600421372,1.0,0.4834678753255075,0.361459438943025,0.0910319000786499,0.9706186051949788,0.0,0.6965164377135159,0.0145327849715342,0.0578070073658518,0.7111668043449507,0.0,0.0113226712470995,,,0.0,0.0347445012852807,0.4882608549109966,0.0,OCCCCCCO,2,1.546836761,OCCCCCCO
3326,0.5747123106381864,0.536027643626988,0.005103030542964,0.4120180768012139,0.2433605308500427,0.0,0.0092644942429945,0.0051008047451051,0.6072831131738657,0.3027662817200951,9.134120781371808e-05,1.0,0.5255214080838099,0.358693835142781,0.2240884016769008,0.9573382382049666,0.0,0.5374399787671783,0.0046299455828738,0.0542193706370654,0.7136249515386681,0.0,0.006541431965496,,,0.0062442627778567,0.0175673070172324,0.5354242843516854,0.2052171837680277,c1ccncc1,1,2.91863909,c1ccncc1
11711,0.4422692904337801,0.708910056775003,0.0104119242265286,0.2851343301620458,0.3505428552765658,0.0235816948864559,0.0069447663475677,0.0127756549743119,0.3491058730303564,0.3902103782866024,0.0591645062370716,1.0,0.4742502448818179,0.3609731225798193,0.1082736177748097,0.96817925490073,0.0,0.4102715740529578,0.0094466694204486,0.0280895348853616,0.8565173726486092,0.0,0.0123000154633631,0.0381548734403403,0.0072535438822354,0.0,0.0348392629138989,0.4879543818056017,0.0,CCCCOC(=O)CC(C)C,3,1.324257755,CCCCOC(=O)CC(C)C
8592,0.5740559565760643,0.7416445557711713,0.0264613313802727,0.298130999451883,0.5053200592655751,0.0480779788084048,0.0660275050208447,0.0305252430868095,0.3472478853929424,0.3952031396980386,0.0292568759261472,1.0,0.6233555808174476,0.3572628700491959,0.2247289555608467,0.9499815867497228,0.0059250464290919,0.379396255612779,0.0240081895080907,0.127913737243283,0.8558597160704878,0.0209656213887604,0.0370593817072789,0.2584745304668804,0.0500240284591129,0.012091962873991,0.2040017882093083,0.4879091349170921,0.0561747991601486,CCOc1ccc(N(CCCC(=O)O)C(=O)c2ccc(Cl)cc2)cc1,2,2.014430526,CCOc1ccc(N(CCCC(=O)O)C(=O)c2ccc(Cl)cc2)cc1
7524,0.4394221934445734,0.7114963120440239,0.008008867950672,0.3128422991526012,0.4179990307870834,0.0126340903972739,0.0100445681155103,0.0119034857091006,0.3524017502176778,0.2680681502661247,0.0788555612468242,1.0,0.4236643604650539,0.3582946172115284,0.1219957366230881,0.9551710221149008,0.0,0.6042039591730141,0.0072663924857671,0.0,0.711015328385668,0.0,0.0056580665142149,0.1028889598438833,0.0086357123918685,0.0,0.0347353189397354,0.4883122300574412,0.0,CC(C)=CCCC(C)=CCCC(C)=CCO,3,1.568928852,CC(C)=CCCC(C)=CCCC(C)=CCO
3076,0.5760930599578711,0.9363809180862248,0.0315881153625368,0.1176917354537919,0.4238617546428527,0.0356930943030305,0.1356453424187004,0.0353229249887461,0.3488516917414431,0.4818982284147959,0.0466609714865643,1.0,0.7157293417645211,0.3611406016349119,0.1808364783175313,0.8493559956300297,0.0115459197154251,0.5458205304979707,0.0377471668971462,0.0308318529378149,0.8568890684674466,0.0199095191737902,0.0441278331958392,,0.0305022958324329,0.0096190975643118,0.1745016973653537,0.4876654607979626,0.2274702364792661,CNC(=O)ON=C1SC(C)C(=O)NC1(C)C,0,5.445221957999999,CNC(=O)ON=C1SC(C)C(=O)NC1(C)C
8478,0.5732489454966696,0.9418032227500196,0.0748747995803559,0.0320100963032157,0.4914958642219552,0.0962715259327841,0.135999290242318,0.0393977707655218,0.3449565382651822,0.4671245434635617,0.0217624737713825,1.0,0.7911433881635556,0.3559567350107698,0.3002367933466941,0.8460718094201493,0.0553994570633541,0.560741863350793,0.0769634166053051,0.0720077784848557,0.8556511149145433,0.0247566012246756,0.0779285641294027,0.1533919707315759,0.1027119751311484,0.0090689721554932,0.1745704545001731,0.4878236837741084,0.0483365571908257,Nc1cc(S(=O)(=O)O)c2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2c1,2,2.144139995,Nc1cc(S(=O)(=O)O)c2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2c1
344,0.4426182671403051,0.7082151236491528,0.0208238484530572,0.3047182246468287,0.3803061620561307,0.0471633897729119,0.0074382932088369,0.0193183262236991,0.3417682527048026,0.3961339176597107,0.0379892600421372,1.0,0.5563755546459658,0.3604080169672764,0.1588782178479773,0.965381410602311,0.0,0.4054560882980804,0.0188933388408972,0.0561790697707233,0.856845531512427,0.0,0.0239994136889863,0.0525084307633128,0.0029014175528941,0.0,0.0348584678117415,0.4878610729044518,0.0,C=COC(=O)CCCCC(=O)OC,3,1.477604314,C=COC(=O)CCCCC(=O)OC
10082,0.5735995390453306,0.75214751103526,0.0280884419723272,0.2826277397594224,0.4651324445238244,0.0487071835181099,0.0109757762765734,0.0488088154687874,0.3528766638913326,0.3831881133975109,0.0569280967705629,1.0,0.5680677022056647,0.3572214505737047,0.1570856814032858,0.9498447504621528,0.0121174181933772,0.3841336208176086,0.0254844560981304,0.1074915891428569,0.853821455087805,0.0263538621133865,0.0317474439079609,0.1739365928620355,0.0607866337311042,0.0116487052247885,0.0347754206915016,0.488188186103318,0.0605472021311779,CC(C)NCC(O)COc1cccc2c1OCC(O)C2,2,2.1844321840000003,CC(C)NCC(O)COc1cccc2c1OCC(O)C2
11267,0.996395770551495,0.9412371932573678,0.0577248164057087,0.0315729673038297,0.5417051644826396,0.1231588236897658,0.1359127930303032,0.0513336351139079,0.3467238618051984,0.5448418694921977,0.0268267514875473,1.0,0.8704876929513413,0.3572646717010487,0.2752389355375195,0.846397871442193,0.0574215932519072,0.4098553412335992,0.0553833444083259,0.0,0.9959299126282692,0.0205816928700256,0.0996962162193892,0.1183000039659208,0.1157981098184506,0.0091875655461438,0.1745499648830098,0.4131205263364428,0.1642874684007547,COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(OC(F)F)cc(OC(F)F)n1,3,1.967270801,COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(OC(F)F)cc(OC(F)F)n1
8097,0.4435722814921494,0.7675945888230212,0.0347354460697955,0.3138125347648042,0.4278419225417055,0.0480588742414044,0.012067979759512,0.0229117936606401,0.3488340201537612,0.4807042518968351,9.134120781371808e-05,1.0,0.5906244385038839,0.3562285197529662,0.2737687514882134,0.944909450881345,0.0178821373998313,0.4066046660909351,0.0315152385912609,0.0235634225427433,0.8578007355075987,0.0268657668050328,0.0300239893671095,0.1528690753167332,0.115246899182363,0.0084423393700178,0.0348889940976138,0.4877538411897988,0.0,O=C(CO)c1coc(=O)c2c(O)cccc12,1,2.944837859,O=C(CO)c1coc(=O)c2c(O)cccc12
12969,0.4429923688355919,0.959064619808538,0.076034759199509,0.2335226008491015,0.6511186752570773,0.1687886564052927,0.0103424529130685,0.1383853953324149,0.3490453389142205,0.419284178465643,0.2905790280081791,1.0,0.5329059574782743,0.3584146187677615,0.1521954513694166,0.9557096973689372,0.0841929154706273,0.4193329567400361,0.0689858299958692,0.1656426217518229,0.8567225072802143,0.161271125735526,0.0893408781590513,0.4673613999440872,0.3720671752764433,0.1093090759167348,0.0349000611728923,0.4878915382397516,0.0,CO[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@]5(C)[C@H]6C[C@@H](O)[C@]7(C)C(C8=CC(=O)OC8)CC[C@]7(O)[C@@H]6CC[C@@H]5C4)O[C@@H]3C)O[C@@H]2C)O[C@@H]1C,0,4.981275925,COC1C(O)CC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CC(O)C5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)OC1C
10095,0.4423138551554595,0.936808570122546,0.0215245749124091,0.2545222729481534,0.4571954915804286,0.0363584774466237,0.0110112312107606,0.0171051647851753,0.3472817399979184,0.3940218441832446,0.0664126991678798,1.0,0.5089579856771738,0.3572328952578306,0.1827313523051277,0.9499787042045104,0.0112998879552949,0.5208438469365364,0.0195291032847829,0.0798683376910345,0.8558242152133654,0.0216615068055711,0.0171833457753966,0.1478232611059811,0.0111169181904751,0.0205847562535695,0.0348430965481127,0.4879126565437518,0.0,O=C(O)CCC1(Cc2ccccc2)CCCCC1=O,2,1.871461179,O=C(O)CCC1(Cc2ccccc2)CCCCC1=O
1411,0.5742303142680625,0.7615549249239487,0.0129456244185355,0.3129806246918062,0.5331234571149689,0.0243535917590549,0.0123124742159715,0.0377214998493679,0.3524378887777469,0.3493916027729216,0.0197823962175663,1.0,0.5016830256335548,0.35636024419626,0.1995755376042434,0.9457001611281076,0.0,0.3813984417148057,0.0117454787090749,0.0286317194552897,0.8536001275080003,0.0261458908480025,0.0192090195097537,0.4037845309217319,0.1143105916217704,0.0190732608943206,0.0347568650899874,0.4882141596429602,0.0429096201703276,CCC(=C(c1ccc(OCCN(C)C)cc1)c1cccc(O)c1)c1ccccc1,2,1.93508497,CCC(=C(c1ccc(OCCN(C)C)cc1)c1cccc(O)c1)c1ccccc1
9833,0.5958567333379949,0.9378583857907448,0.021120766444308,0.0157236711801552,0.4339449121065442,0.0223844605761725,0.1437061694843083,0.0243238970784138,0.3490338822246921,0.414432748415191,0.0284541076619934,0.8929802822166488,0.7807345610192259,0.3589556652011862,0.2117254717636321,0.8235011749362456,0.0056513233957859,0.4898863348551192,0.043300228084984,0.0887461566428685,0.8557072987998815,0.0144410045370474,0.0520267173793512,0.0583700646296709,0.0048356959214902,0.0036275888621972,0.1749161533680502,0.4879999701320952,0.1560492567436751,CCc1ccc(=O)n(CSP(=S)(OC)OC)n1,0,3.99172508,CCc1ccc(=O)n(CSP(=S)(OC)OC)n1
2441,0.5749346754137254,0.9361520619393294,0.015305132722342,0.2657562443290692,0.5033289134234854,0.0235816948864559,0.0114687463196228,0.0195662915644066,0.349005169069457,0.4252099485604195,0.0584224106444807,1.0,0.5090860638525141,0.3569690729814024,0.1843312160000488,0.9486901245331312,0.0,0.4099379713726642,0.0138862448591081,0.027187367914746,0.8565225127719563,0.0182532148832433,0.0187380602159451,0.2158113315868457,0.0569221389842623,0.012091962873991,0.03484067643511,0.4879502387618201,0.0509513267231631,COC(=O)c1ccccc1N=CC(C)Cc1ccc(C(C)(C)C)cc1,2,2.051104908,COC(=O)c1ccccc1N=CC(C)Cc1ccc(C(C)(C)C)cc1
939,0.5742468970757881,0.7510320387856451,0.0295967853678813,0.3347029379353311,0.4768806203861426,0.0474487740986997,0.0110001083591655,0.0239484938913783,0.3488766970336649,0.4020620672227089,0.0103079165089854,1.0,0.6506123408430907,0.3571846081887819,0.2882370464629806,0.9498250640921272,0.0234535259786705,0.5371614631825378,0.0268529660027657,0.1063244480399021,0.8562006253393731,0.062523715075222,0.0382279806961302,0.2069080095045638,0.0967899066104484,0.0265935904667412,0.0348344711836216,0.4879701371682051,0.1318468390199997,Cc1ccc(N2C(=O)C=CC2=O)cc1N1C(=O)C=CC1=O,2,2.070430402,Cc1ccc(N2C(=O)C=CC2=O)cc1N1C(=O)C=CC1=O
6217,0.5747177151566325,0.7568151316570885,0.0186187375047011,0.2848928128798451,0.4789929395140351,0.0237243870493498,0.0118171445275948,0.0167931963459604,0.3489242325067527,0.3896064842465542,0.0088237253238037,1.0,0.5466225998117162,0.3566404829313727,0.2995382260000793,0.9472306968897828,0.0058740282821991,0.5203976850335005,0.0168926563818896,0.0722409202016254,0.8558256861908109,0.0765041163664978,0.0188987080415143,0.2864382090930532,0.1716437533681239,0.0355564145206081,0.0348148397305087,0.4879716171930648,0.0621892899074295,O=C1c2ccccc2C(=O)C1c1ccc2ccccc2n1,3,1.561564066,O=C1c2ccccc2C(=O)C1c1ccc2ccccc2n1
2509,0.4413918833837229,0.5239185216177626,0.0067578534808685,0.3033798556424277,0.3315946112636264,0.0118621935246749,0.0087571673291477,0.0064171610508044,0.3417747851343017,0.3385770401378045,0.0576803150518898,1.0,0.4448694091230672,0.3592431181267345,0.120525499581774,0.9597374949028964,0.0,0.539577105706659,0.0061313553995079,0.0,0.8546100917545809,0.0,0.0056693997599707,,,0.0,0.0348049503772099,0.4880212619735075,0.0,CCCCCC/C=C/C=O,2,1.4480000000000002,CCCCCCC=CC=O
769,0.5815746434242264,0.7294938776174964,0.0170787228567469,0.3503612488486399,0.3203385613453064,0.012180793724421,0.0106749052147182,0.0050394769050991,0.3473831282947258,0.419766451028304,9.134120781371808e-05,1.0,0.6731366453016033,0.357451819678216,0.258196384633701,0.951093551728566,0.0048868076169572,0.5243968653896944,0.0154954113611465,0.0530777646239325,0.995200668848953,0.0051802694592421,0.0179929158778232,0.0392661070671372,,0.0069812980203296,0.034958582624717,0.4852884946455779,0.1395165729158984,O=[N+]([O-])c1ccccc1,1,2.414518517,O=[N+]([O-])c1ccccc1
263,0.1208829123196193,0.5067453982125402,0.0,0.2705910443902199,0.2654883583347613,0.0,0.1355728103606693,0.0058780490671669,0.3524258177424204,0.188708253722389,0.0482058353433089,1.0,0.4346989114008482,0.3613960825644718,0.103453032931563,0.8507847699083421,0.0,0.7397162269964385,0.0139365313122968,0.0,0.3093115574142158,0.0,0.0056505834416551,,,0.0,0.1744982611622745,0.7924506202751702,0.0,CCCCCCS,2,1.974485249,CCCCCCS
8915,0.9965225045020822,0.9361482822500292,0.0103010748431283,0.2754246731821549,0.3570856179477237,0.032587057488373,0.0109117208916934,6.257541731269304e-05,0.3532152214672137,0.4639744226749001,0.009205005846731,1.0,0.6778352537054728,0.357247935265808,0.2430706918849769,0.9500958948833816,0.0116527067245972,0.631094468257719,0.0093460965140712,0.024880933399369,0.996615585140254,0.0109890109890109,0.0226444430823775,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.0608762815297608,0.4131887712611694,0.0997565770582347,Nc1ccc(C(F)(F)F)cc1,1,3.099955656,Nc1ccc(C(F)(F)F)cc1
11277,0.4457237561281428,0.7503284973733686,0.2193432174033532,0.2577773458844185,0.7026732685982766,0.4293889174076867,0.0077778173051703,0.3724994076530853,0.35244567127731,0.4273100105580175,0.3172558090907987,1.0,0.5919460508121885,0.3613451439500211,0.1639551891873504,0.9696957411792224,0.2592528550543228,0.518153068509849,0.1990086384942798,0.0,0.8561415296262164,0.1150442382709172,0.2197876151474372,0.3856166613437169,0.0,0.0399014417482567,0.0350752999487946,0.4880999831344494,0.0,OCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC1C(O)C2O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O,3,2.05494746,OCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC1C(O)C2O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O
1615,0.5778971203732077,0.934987685741004,0.0619410518814703,0.2696236303741326,0.6485621946211132,0.0590255832975868,0.0115204871475865,0.0521741188099462,0.348888613398201,0.4277424431050408,0.1555763710393771,1.0,0.5715774732977192,0.3572447210868161,0.1775091967271385,0.9500519737066494,0.0,0.4141801808877767,0.0561987033278855,0.1232130015177876,0.8569400612567575,0.0409188421882593,0.0791310962218363,0.5308733473880098,0.1909457162573755,0.0205714048980747,0.0348644571233878,0.487863527331129,0.1617614388428038,CCCCC(CC)COC(=O)c1ccc(Nc2nc(Nc3ccc(C(=O)NC(C)(C)C)cc3)nc(Nc3ccc(C(=O)OCC(CC)CCCC)cc3)n2)cc1,2,2.444738179,CCCCC(CC)COC(=O)c1ccc(Nc2nc(Nc3ccc(C(=O)NC(C)(C)C)cc3)nc(Nc3ccc(C(=O)OCC(CC)CCCC)cc3)n2)cc1
7279,0.5740468455120256,0.7451578578071224,0.0263108929313723,0.2788526120073858,0.5679605530147998,0.07045970033358,0.0114325735581716,0.0658172515103477,0.3490906459686113,0.4267750202488399,0.0855445351163566,1.0,0.5389347915232093,0.3569871854840715,0.1654247013007631,0.9487222373238778,0.0,0.3761181796387407,0.0238716977065785,0.0264315859727644,0.8566112004349684,0.0376397670439904,0.0451291205222339,0.3123539178878831,0.0862365264355942,0.0208776367292273,0.0348507187188435,0.4879152547512205,0.0382566246982743,CCN(CCCCCCOC(=O)c1ccc(OC)c(OC)c1)C1CCc2cc(OC)c(OC)cc2C1,2,2.949701292,CCN(CCCCCCOC(=O)c1ccc(OC)c(OC)c1)C1CCc2cc(OC)c(OC)cc2C1
646,0.6089695051184407,0.7638897161403031,0.0483144955363328,0.309832035316988,0.5876010843880939,0.011719501361781,0.0119681871960088,0.0854812188524696,0.3527048946594889,0.3934424188863396,0.038731355634728,1.0,0.597185082881306,0.3565303761459704,0.2111199245636533,0.9465566459827978,0.0,0.4960869516056756,0.0438354196224923,0.1912939103654025,0.8532423703593288,0.0638651741287523,0.0756604010641853,0.4124915218191043,0.135836931736086,0.0325038618909813,0.0347526475569833,0.4882398205257749,0.3331112307431841,CCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(NCCN2CCOCC2)nc2ncnn12,1,3.24273435,CCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(NCCN2CCOCC2)nc2ncnn12
10057,0.5961740799999589,0.7634386770851279,0.0235634117856647,0.3353811278681265,0.4922042902225755,0.0244962839219488,0.0110749330544925,0.0206616962840889,0.3491353466362034,0.4056895096218356,0.0103079165089854,1.0,0.5998845834671794,0.3572498473821595,0.2349404764267005,0.9499978610025158,0.0058633814946676,0.4285542862680712,0.0213789263842244,0.0822802870857886,0.8556574618936732,0.0526656575167341,0.033148796549354,0.1982580853111034,0.0752348684251875,0.0315451182531024,0.0348064473409364,0.4880122036228302,0.174725244410986,Cc1cc(=NC(=O)c2ccccc2O)n(-c2ccccc2)n1C,2,2.384860842,Cc1cc(=NC(=O)c2ccccc2O)n(-c2ccccc2)n1C
12088,0.5741279578974703,0.7439206618005139,0.0218848354084601,0.3497241843743295,0.4771639993573942,0.0,0.0111338263694535,6.257541731269304e-05,0.3544952102289386,0.3320426951600566,9.134120781371808e-05,1.0,0.5139796172534116,0.3573810009217465,0.2320120696713605,0.9508732745699392,0.0,0.5090174877603033,0.0198559652305094,0.1244046669968454,0.7146982394651861,0.0282916287147677,0.0193395007394056,0.2641390864759416,0.0403598913431725,0.0190732608943206,0.0175071769267136,0.5355662019286419,0.1733477098922109,Nc1ccc(N(c2ccccc2)c2ccc(N)cc2)cc1,1,2.921379027,Nc1ccc(N(c2ccccc2)c2ccc(N)cc2)cc1
9631,0.5815922305092587,0.9377407191065928,0.0371464201587521,0.2604131658950053,0.412626529147182,0.0360116945027766,0.0077094027994182,0.0296965019161522,0.3472666279059253,0.4819324930305155,0.0469045206894423,1.0,0.6923177632127434,0.3609220295659461,0.1736153733856427,0.9683828425997084,0.0115459197154251,0.5127960734892592,0.0337026993049693,0.1107493460827283,0.995201231396392,0.0300345654435155,0.0430390085381618,0.0285337384793101,0.0048356959214902,0.0374608751073373,0.0349618132209848,0.4852861116509644,0.2439590162582333,CNC(=O)ON=C1CCCC1(C)[N+](=O)[O-],0,4.730800438,CNC(=O)ON=C1CCCC1(C)[N+](=O)[O-]
6337,0.5775808824890969,0.7057487941711941,0.0402383261743106,0.3175600642319005,0.419513975307147,0.0,0.0042317959018308,0.049665044365591,0.3250769645207422,0.3326127532872428,9.134120781371808e-05,1.0,0.5964557829645604,0.363139288354013,0.2134384956855985,0.9807144806342268,0.0,0.5053118712794564,0.0365079650149961,0.0572634389105794,0.7237322523164064,0.0,0.0372165468555263,,,0.0,0.0178223563865212,0.5348317902542948,0.4378327430186877,N#CCN(CC#N)CCN(CC#N)CC#N,3,1.539002601,N#CCN(CC#N)CCN(CC#N)CC#N
1298,0.5736023508545987,0.751938917005124,0.0195292860112037,0.3271989472439809,0.4469689382540762,0.0244962839219488,0.011373719155836,0.0112589689847476,0.347338968544448,0.427105540157,0.0205244918101572,1.0,0.5580526830146767,0.3569665779768269,0.2215380910461868,0.9487206791659992,0.0059250464290919,0.580676959853424,0.0177187909699897,0.024880933399369,0.8556593145436355,0.025602933929826,0.0182369264510469,0.1706095340452776,0.0887901075809749,0.0112819549522427,0.0348385869233536,0.4879528531869529,0.0717091544837971,Cc1cccc(Nc2ccccc2C(=O)O)c1C,2,2.513307604,Cc1cccc(Nc2ccccc2C(=O)O)c1C
9143,0.4403888146872572,0.937858676113238,0.00730814149132,0.0157230434327601,0.3957895078976673,0.0223844605761725,0.1437066010942269,0.0308665926482277,0.3516074174411102,0.373789303257094,0.0307410671113289,0.9074743475423628,0.6494652553544398,0.3637467136991734,0.16463798233145,0.8235001758613224,0.0056513233957859,0.5301482568682836,0.0398556060415581,0.0503346741482759,0.8535563385185088,0.0,0.0391600468790172,,,0.0,0.1749165793465246,0.4882730924616471,0.0,CCOP(=S)(OCC)SCCSCC,0,4.961283427,CCOP(=S)(OCC)SCCSCC
9933,0.5736027957912333,0.76408647474831,0.0195292860112037,0.2942983737622435,0.4924427848975595,0.0244962839219488,0.0660695247172773,0.0112589689847476,0.3473186799678894,0.4030127012470952,0.0095658209163945,1.0,0.638137220238411,0.3559540806593909,0.29486930730834,0.9436217094599444,0.0059250464290919,0.5744907434603637,0.0177187909699897,0.0720077784848557,0.8556549430702157,0.0352547747035548,0.0300944773813622,0.2924502630985092,0.1434785131110482,0.0160189430104264,0.204010580589146,0.4879527933981638,0.0567222376173623,O=C(O)Cc1ccccc1Nc1c(Cl)cc(Cl)c2ccccc12,1,3.789607056,O=C(O)Cc1ccccc1Nc1c(Cl)cc(Cl)c2ccccc12
1279,0.9966831021216688,0.9361537947199988,0.0202775193491557,0.2754047508590443,0.5257576378748899,0.0778934573670777,0.0111140475097994,0.0110722843636215,0.3490926977762185,0.4660484583229607,0.009205005846731,1.0,0.7169829985958373,0.3572615536093842,0.2976089931842369,0.9500820346363238,0.0290642674156096,0.4320193976740983,0.0183976580880371,0.0536485676304989,0.9967226025509144,0.0344462070520717,0.0549675138674299,0.2534125890866044,0.110810531436836,0.0159651520356353,0.0608863945804698,0.4131090842098627,0.0910980193818507,O=C(Nc1ccc(F)cc1F)c1cccnc1Oc1cccc(C(F)(F)F)c1,2,1.980296452,O=C(Nc1ccc(F)cc1F)c1cccnc1Oc1cccc(C(F)(F)F)c1
136,0.5736909009531972,0.9380301852927156,0.004762564579663,0.2550332332386018,0.4809552675253501,0.0,0.0121151756282299,0.0138029579361154,0.352707911818189,0.3120981496619204,0.0547119326815263,1.0,0.4404699373575279,0.3564275250243703,0.1917146878540143,0.94604098942437,0.0,0.5721186566332506,0.0043210430847147,0.0495786693231476,0.6011705104325457,0.0574555480097225,0.0061897524055267,0.2965362659693636,0.088255949006193,0.0317268635561682,0.0174679924939627,0.5356694431646937,0.0554812359820434,CNCCCC12CCC(c3ccccc31)c1ccccc12,2,2.562310086,CNCCCC12CCC(c3ccccc31)c1ccccc12
12946,0.574050379563287,0.9381897235526828,0.095286921752212,0.2400756401130053,0.6670226063907099,0.1840238217461514,0.0106404604185642,0.1829544256361622,0.352445621351604,0.4014213252954914,0.2992096177804783,1.0,0.5503890763753437,0.357948793663833,0.1485213156576036,0.9534782958733592,0.1045504705991677,0.5157215640502889,0.0864531886999155,0.0814948914008186,0.8547884109553654,0.1987369126380023,0.1014776977893673,0.5956038007526151,0.6554304086766274,0.1457271023227045,0.0348878376503645,0.4880997155074309,0.0233723220458023,C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6CC(O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)CC[C@]6(C)[C@H]5CC[C@@]43C)N2C1,2,3.1677032360000004,CC1CCC2C(C)C3C(CC4C5CC=C6CC(OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7OC7OC(C)C(O)C(O)C7O)CCC6(C)C5CCC43C)N2C1
7857,0.4413921074013194,0.7152047165664921,0.0067578534808685,0.2289529705428562,0.3558880310832987,0.0118621935246749,0.2091795121711422,0.0064171610508044,0.3418126027846875,0.3610428183384369,9.134120781371808e-05,1.0,0.581879454895872,0.3570779216465695,0.2923979085641715,0.9491230213364908,0.0,0.5423703343427657,0.0061313553995079,0.0,0.854611828264096,0.0063445084526332,0.0114105753843567,0.0874485241411808,0.0072535438822354,0.0069812980203296,0.5908965420431799,0.4880212583732235,0.0,O=C/C(Br)=C/c1ccccc1,2,2.1630000000000003,O=CC(Br)=Cc1ccccc1
8834,0.4413918665680023,0.7116425933612993,0.0067578534808685,0.3175523011793487,0.3145321247483803,0.0118621935246749,0.0094408786127364,0.0064171610508044,0.3418347134756959,0.3390255420903066,0.0489479309358998,1.0,0.4530308393938337,0.3586126264188698,0.123884987421362,0.9566610698626165,0.0,0.5388361677691931,0.0061313553995079,0.0,0.8546116009488418,0.0,0.0056884112791859,0.0451049125951579,,0.0,0.0348049485081876,0.4880212691168583,0.0,CCCC=C(C=O)CC,2,1.476773818,CCCC=C(C=O)CC
8041,0.4399609586954833,0.5120541971252168,0.0049605099071636,0.3233832913768529,0.1207584510819728,0.011719501361781,0.0036367907549265,0.0134201716986649,0.6783291681542305,0.2935131299186862,9.134120781371808e-05,1.0,0.5372881108321136,0.36412076975546,0.1227423945211071,0.9836686756815268,0.0,0.5055468240992088,0.0045006375603886,0.0,0.853255884065232,0.0,0.005814606191552,,,0.0,0.0347535797643246,0.4882435110771262,0.0,C1CO1,1,2.340779432,C1CO1
3855,0.9956563270694244,0.7512418841247567,0.0413903679803638,0.2614983990274667,0.4381265707527015,0.0478500346524532,0.0076836087081137,0.0385530666814846,0.3488935674411624,0.4816174618487996,0.04651852224934,1.0,0.757281917293105,0.3600847306213938,0.2105759031329014,0.963986587199117,0.0412975474176846,0.5073758266399607,0.0375532048634183,0.0,0.9951933457127696,0.0552783174069487,0.0499081383627385,0.0386181936897642,0.1135860380075992,0.0266315258170628,0.0608287803006649,0.4132595024514802,0.1545932904095223,CC1OC(n2cc(F)c(=O)[nH]c2=O)C(O)C1O,2,1.861077766,CC1OC(n2cc(F)c(=O)[nH]c2=O)C(O)C1O
12368,0.5755701492803922,0.939078641947756,0.0325620063738395,0.2505992979304379,0.4391798867384251,0.0371303743192227,0.0096323323496808,0.0284074482358655,0.3417669105673446,0.4472602636591528,0.0285147803335563,1.0,0.634839410360386,0.3589504781462965,0.2054936131643829,0.958420258889679,0.0113612389009357,0.5780689320455672,0.0295432912483611,0.0258894014028364,0.8556661756073027,0.0299341015901968,0.0308450264499926,0.1027008485028911,0.0387730376799495,0.0131926386771424,0.0348081548662232,0.4880063670767919,0.146252882207275,C=CCC1(C2C=CCC2)C(O)=NC(=O)N=C1O,1,3.0579350080000003,C=CCC1(C2C=CCC2)C(O)=NC(=O)N=C1O
4791,0.4422691843610289,0.7078254402411317,0.0104119242265286,0.3164468429992045,0.3331048155923832,0.0235816948864559,0.0084813355845381,0.0127756549743119,0.3415588813133309,0.3910527752898018,0.0190403006249754,1.0,0.5152304521268286,0.3595151440098652,0.1556474179047399,0.9611331801236308,0.0,0.4148735447196064,0.0094466694204486,0.0280895348853616,0.8565174305484462,0.0,0.0122563562188113,0.0315205361113181,,0.0,0.0348392587907259,0.4879543969509137,0.0,C=CCCC(=O)OCC=C,2,2.390817396,C=CCCC(=O)OCC=C
6735,0.5769657735794296,0.7069574647252622,0.0198301629090045,0.3458762198246175,0.2666720494210046,0.0235816948864559,0.0040899700943407,0.0127756549743119,0.325250921673463,0.4022077588748036,0.0103079165089854,1.0,0.6952559932403728,0.3632493866850863,0.2064596892610525,0.9800660767959618,0.0059250464290919,0.4268256166468468,0.0179917745730141,0.0302896683678868,0.8565174212853365,0.0,0.0175504712700794,0.0105399478433887,,0.0,0.034839268378621,0.4879543397497845,0.1515731990215482,CC(=O)OCC#N,0,3.490875467,CC(=O)OCC#N
4640,0.5740529104803909,0.7272382198502739,0.0147983926839406,0.3138984081499144,0.3674991326200156,0.0237243870493498,0.0063886525897046,0.0300654889675265,0.3472442934831291,0.3349765037691384,0.0496900265284907,1.0,0.5491201446503857,0.361458227234295,0.1246465305128213,0.9702576393156696,0.0,0.4956744989921713,0.0134264830013828,0.1134425086813027,0.8558186136451196,0.0,0.0183698255445417,0.0488333568813725,0.0048356959214902,0.0,0.034814790526936,0.4879711783007353,0.1090219796651226,CCN(CC)C(=O)CCC(C)=O,2,1.555998266,CCN(CC)C(=O)CCC(C)=O
329,0.5911842280617023,0.7042778321732769,0.0223519863813614,0.3419999865626776,0.2677615743295913,0.0,0.0039038711097993,0.0188663926745417,0.325253576046432,0.3423908972464581,9.134120781371808e-05,1.0,0.7111753443115774,0.363221390846618,0.1903033474878959,0.9809942485455012,0.0,0.510173599216972,0.0202798081930999,0.0308318529378149,0.858600047007432,0.0,0.0240239290396679,,,0.0,0.0349000338291776,0.4858769913839088,0.4949733445317655,CN(CC#N)N=O,0,3.3428304630000003,CN(CC#N)N=O
4514,0.5748642432556907,0.9378817906880867,0.0233140006730141,0.0242642263101854,0.383110559167889,0.0351207343328839,0.1391456549082859,0.024189291731881,0.3252477997140373,0.4535978300056748,0.0197823962175663,0.8546703606973953,0.7586418569481462,0.3565924773788491,0.1992324708310183,0.8419854172444864,0.0066715834648809,0.5418667330994923,0.0337637614266984,0.0591931720508128,0.8541548190465359,0.0,0.0381127472384971,0.014266869239655,,0.0,0.1745771009675493,0.4881193787171403,0.0941270963124516,C#CCSP(=O)(/N=C(\O)CC)OC,2,2.645850457,C#CCSP(=O)(N=C(O)CC)OC
3788,0.5737815709266327,0.7168764758539407,0.0303489776123834,0.3424787998336497,0.4813246165475592,0.0471633897729119,0.0109026827989455,0.0190605040268126,0.3488705324895471,0.46979147434761,0.0103079165089854,1.0,0.6298631160117153,0.3574388050693807,0.2276589516294105,0.9509909608440038,0.0120961246183141,0.4287676481699222,0.0275354250103266,0.0763007491107044,0.8568960131708225,0.0167050473711174,0.0382632635646362,0.1635609874365211,0.0411728560610841,0.0130272794573251,0.0348579816840178,0.4878627534578409,0.1147496130401861,CCOC(=O)Nc1cccc(OC(=O)Nc2ccccc2)c1,3,1.545609464,CCOC(=O)Nc1cccc(OC(=O)Nc2ccccc2)c1
3131,0.5749439537943,0.7427142793297463,0.0233140006730141,0.2926212131965395,0.4763733389657595,0.0362157852837298,0.0660274310665738,0.0232032342163263,0.3491490288040069,0.3948940114625185,0.0193148488112453,1.0,0.6458172670426007,0.3570095224082449,0.2804123102603141,0.9487849237938016,0.0060587090966886,0.3955097901058727,0.0211526373448752,0.0706502983327036,0.8556630052678238,0.0401435729177678,0.0311812870736284,0.2238716858275585,0.1193104175567416,0.0141498157570432,0.2040017866189266,0.4880052722383861,0.0605007011093546,CC1Oc2cc(C(=O)c3ccc(Cl)cc3)ccc2N=C1O,2,1.935549009,CC1Oc2cc(C(=O)c3ccc(Cl)cc3)ccc2N=C1O
9773,0.1374745110220843,0.7495447349082326,0.0,0.2508707621028421,0.4121174460746964,0.0,0.0105298396189089,6.257541731269304e-05,0.3526661739694918,0.2717083405109928,0.038731355634728,1.0,0.3852790809940761,0.3583146352385905,0.1688080403206603,0.955270836410028,0.0,0.6092215726586785,0.0,0.0,0.5758577265727689,0.13967431091227,0.0,0.2388783745469055,0.1663037927029334,0.1476541011867946,0.0026043139778203,0.787523556318064,0.0,CC=C1CC2CC1C1C3C=CC(C3)C21,2,2.341300502,CC=C1CC2CC1C1C3C=CC(C3)C21
1442,0.5772124060720303,0.9412672949435472,0.0555434588966527,0.0315726230280009,0.5193203533641239,0.0568996156914113,0.1359126694339962,0.0537589992448334,0.3468357552917203,0.4627642950391318,0.0075075814696544,1.0,0.8217339319596385,0.3586569327356534,0.2742413336375902,0.8464339657052294,0.0159260073335133,0.3930485741730624,0.0534042132863992,0.0271096853185327,0.8551029068575067,0.0599140535972496,0.0845515201846792,0.0942376973327779,0.077236367292861,0.0276666975093901,0.2040017916828423,0.4879514359351227,0.2868440810118196,COc1cc(OC)nc(/N=C(\O)NS(=O)(=O)c2c(Cl)nc3ccccn23)n1,3,1.740694206,COc1cc(OC)nc(N=C(O)NS(=O)(=O)c2c(Cl)nc3ccccn23)n1
103,0.4422528030638513,0.7260765663362297,0.0147667214315406,0.2725786693433726,0.2406707098182033,0.0244962839219488,0.066025307367426,0.0166945866708693,0.3472496820034602,0.4172765843954427,0.018242276453929,1.0,0.6975044420971118,0.3623963429265726,0.2030390398949412,0.9743939428159109,0.0112622663794151,0.5842020711793524,0.013397747885275,0.0,0.8556550338125709,0.0,0.0165734015052177,,0.0145070877644708,0.0,0.2040017802968478,0.487953102639058,0.0,CC(Cl)C(=O)O,2,2.132435806,CC(Cl)C(=O)O
10538,0.5751608695825261,0.7083082235193267,0.0097864169916269,0.0807500868603122,0.3682871897693044,0.0,0.1412317420772059,0.021362195477406,0.3488691708460031,0.3313104129045835,9.134120781371808e-05,1.0,0.7179401516282651,0.3634693634696773,0.5115223146961778,0.826067520565713,0.0,0.5495914540441609,0.0682818196512274,0.054374735829492,0.714987570566768,0.0,0.051310798617526,0.0210798956867775,0.0029014175528941,0.0,0.1759133781646411,0.5353152598450591,0.2070244422335981,S=C1/N=C\C=N/C(=S)SSSS1,3,1.501,S=C1N=CC=NC(=S)SSSS1
632,0.5740529864738699,0.7272383042852612,0.0080405392030721,0.1180023909685878,0.4604356869409767,0.0118621935246749,0.1356451306172253,0.0358502404668074,0.3491538773348538,0.3296901766071993,0.1145271933033751,1.0,0.497234496048076,0.3612662708450633,0.1198039189992616,0.8493950200893264,0.0,0.4964040622449391,0.0163826080709757,0.085352973795941,0.8556509371656084,0.0051802694592421,0.0198679330472539,0.0453324790385652,,0.0,0.1745016967711543,0.4880207846190184,0.0690035608737409,CCCCCCCSCCCCN1CCCCCC1=O,3,1.601370364,CCCCCCCSCCCCN1CCCCCC1=O
9552,0.5737014165541001,0.7601130321017807,0.0151744888061917,0.1139479797829167,0.4161602755822688,0.0235816948864559,0.1358737580819887,0.0133465268276579,0.3490296237853877,0.4637973329986943,0.0103079165089854,1.0,0.6610208630138686,0.356635316355369,0.2444569089732395,0.8449737370877771,0.006048062309157,0.4625829408864053,0.0239112084912267,0.0749562834332917,0.8566164591038049,0.0373687336141201,0.0253515193889503,0.1130345508493193,0.0701041921780055,0.0267488403502136,0.174512549594568,0.4879539897592445,0.0771308815020487,CNC(=O)Oc1ccc(C)c2sccc12,1,3.344944125,CNC(=O)Oc1ccc(C)c2sccc12
10219,0.5737728867192013,0.9349746157052742,0.0279459213365268,0.2695865759798993,0.4733158693457721,0.0362157852837298,0.0109824575209908,0.0362605866548397,0.349086305964149,0.355544922706417,0.0668701238854648,1.0,0.5744737547990747,0.3572074521967122,0.1605161520755614,0.9498632063152638,0.0060587090966886,0.3835452674941045,0.0253551480756451,0.1301723890597007,0.8556565938923191,0.0263538621133865,0.0317164534612271,0.1654614731526397,0.0538432400152696,0.0120377026318672,0.0348085946899644,0.4880049200779586,0.1183300577439309,CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2,2,2.342094535,CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2
909,0.4425643831723358,0.7075249785968939,0.0295334428630812,0.3144027061022291,0.2919750110318114,0.0489925678438977,0.0058342617063134,0.0224553625521826,0.3468236471778697,0.4066943180975392,0.0190403006249754,1.0,0.6066022298048526,0.3619487109120169,0.1845615865204721,0.9726081857381812,0.0118500928581839,0.5791960244238125,0.02679549577055,0.0,0.8558300263328552,0.0,0.0223806190617168,0.0365114503477506,0.0048356959214902,0.0,0.0348562801282319,0.4878636914082558,0.0,O=C(O)CCC(=O)O,2,1.718097328,O=C(O)CCC(=O)O
6870,0.5958626103171925,0.7698472301839573,0.0241176587026663,0.316635779221804,0.4504946510107526,0.0111906166149052,0.0107920004443851,0.0151623148752094,0.349116298402565,0.4723556476379151,0.0205244918101572,1.0,0.6445499730909815,0.3574480970756219,0.255429693380153,0.9510869728257926,0.0,0.4446709540363391,0.0218817909161114,0.0,0.8572839238343268,0.04920937711342,0.033638360622366,0.0925713295421417,0.1055262482315027,0.0196365509128774,0.0348579290279853,0.4869003548661699,0.2195035635644199,Cc1nn(-c2ccccc2)c(=O)c2noc(C)c12,2,2.382467322,Cc1nn(-c2ccccc2)c(=O)c2noc(C)c12
12365,0.5740459229157346,0.940198638961707,0.0356222411369979,0.0318500258734915,0.486903598960714,0.0623518392175369,0.1359690606282972,0.0673795933923498,0.3449387317237718,0.4284958856896692,0.0753279598151849,1.0,0.6349480794305118,0.3607878320665299,0.1426201522404097,0.8459384873293877,0.0200862138970232,0.5378015775345661,0.0383398286668701,0.0836950248833439,0.8558919191167863,0.0051802694592421,0.0566784940635939,0.0635655621348526,,0.0222143542724669,0.1745608439191588,0.4878245510881247,0.060935259696894,CS(=O)(=O)OCCCN(CCCOS(C)(=O)=O)C1CCCCC1,1,2.995952099,CS(=O)(=O)OCCCN(CCCOS(C)(=O)=O)C1CCCCC1
96,0.574416621488812,0.7515677746670083,0.0118569251172826,0.3094014222420476,0.5214660849058135,0.0126340903972739,0.0116294364315073,0.0681219510002483,0.3527071154757502,0.3268247358597762,0.0095658209163945,1.0,0.5256097276443032,0.3568584540085528,0.1829334279648045,0.948148645148238,0.0,0.492410901797677,0.0107577090928682,0.2215521835304764,0.7138684139805682,0.0320002039749831,0.0280376553535333,0.2568500159017936,0.0447712474836367,0.0229747294605829,0.0347353550180537,0.4883120043542507,0.1556175340465853,OCCN1CCN(CCCN2c3ccccc3C=Cc3ccccc32)CC1,2,2.60626788,OCCN1CCN(CCCN2c3ccccc3C=Cc3ccccc32)CC1
869,0.5732472799883472,0.9363636063370622,0.0410855321760129,0.2643371932444451,0.411901724064702,0.0497644647164967,0.010982376717521,0.0271824099637126,0.3472684773727464,0.4148951683213535,0.0279555612722805,1.0,0.630185727142897,0.3572141406736145,0.1904693895774039,0.949808458595454,0.01142290383536,0.5840752041719781,0.0372766293708805,0.0280895348853616,0.8556591725465661,0.0161929921688284,0.0285361075067771,0.1010927870430324,0.0305022958324329,0.0052359735152472,0.0348419582507016,0.4879321956946165,0.0713989116126319,CC(N)(Cc1ccc(O)c(O)c1)C(=O)O,3,1.449667606,CC(N)(Cc1ccc(O)c(O)c1)C(=O)O
149,0.573698945978615,0.7078127092388223,0.0115204180605316,0.2706763282701083,0.2677615743295912,0.0118621935246749,0.1355727983565406,0.0189739148616167,0.3490301966068271,0.332375937921847,0.0095658209163945,1.0,0.6690529702808689,0.3626124790796141,0.1480807380546074,0.8507849178720576,0.0,0.5492358236606893,0.0243889297965194,0.0589213878231765,0.855641208943644,0.0,0.0173865233084092,0.0182557251738753,,0.0,0.1744982613281882,0.488020896325948,0.1635028860497859,CNC(=O)CCS,2,2.212913316,CNC(=O)CCS
10808,0.5747417938990498,0.7465588608472382,0.01821097013005,0.2288394853364417,0.3769982769673479,0.0109284999221816,0.2091795068137685,0.0051008047451051,0.3490435939868586,0.5027669470566263,9.134120781371808e-05,1.0,0.8364406444466624,0.3573869270719055,0.3983317591343228,0.9502248500030704,0.0057133850297982,0.426646217393572,0.0165226917620013,0.0195670613903706,0.8580254407832777,0.0397750538281504,0.031006164588634,0.0785322141342744,0.0668855020008918,0.0132144608261611,0.5908965422515655,0.487781798184849,0.1052851579708233,O=c1[nH]c2cc(Cl)c(Br)cc2o1,2,2.69629172,O=c1[nH]c2cc(Cl)c(Br)cc2o1
5600,0.4417972250282527,0.938032962613963,0.0282824283932777,0.2560773273518089,0.5366811732846213,0.0482206709712987,0.0106946366892726,0.0227632749697075,0.3488995346126143,0.3994730986185173,0.1197218624515112,1.0,0.4831767529220871,0.3578745154410344,0.1550660883450135,0.9529321642781208,0.0169892354230046,0.5246913746927884,0.0256604586842908,0.0280895348853616,0.8560042089230407,0.016069006165049,0.0237267863429134,0.2577782066425942,0.1830893405545177,0.0039269801364354,0.0348275833814695,0.4879715074046504,0.0,CC(C)=CCC1C(=O)C(C(=O)CC(C)C)=C(O)C(CC=C(C)C)(CC=C(C)C)C1=O,1,3.617614632,CC(C)=CCC1C(=O)C(C(=O)CC(C)C)=C(O)C(CC=C(C)C)(CC=C(C)C)C1=O
8410,0.5877882564994741,0.7121898505676482,0.0265840574833231,0.355849100813329,0.371413791999727,0.0118621935246749,0.0106919425678978,0.006034055035829,0.3473416117028758,0.3471980917310724,0.0103079165089854,1.0,0.630833471108872,0.3574230646171714,0.1858173095173185,0.951003328726265,0.0,0.5561529642135236,0.0241195380830085,0.0551706017672559,0.8556415412649497,0.0125062767852494,0.0246040649478792,0.0746248846551782,0.011514283189158,0.0060459814369954,0.0348051451859678,0.4880207129232075,0.2976274726217983,CC(=O)NNc1ccc(N)cc1,0,4.217999527,CC(=O)NNc1ccc(N)cc1
7812,0.5771401648030354,0.5254173159943495,0.0188364773649517,0.4256307857024721,0.2363822512865371,0.0,0.0086316013965156,6.257541731269304e-05,0.3250245820490595,0.3562360137487211,9.134120781371808e-05,1.0,0.5845240895729156,0.3591805169346271,0.3319348261766807,0.9599618624288174,0.0,0.5096587105000452,0.017090210305131,0.053162224019951,0.7232703615189316,0.0,0.0112581581557316,,,0.0,0.0177939106039625,0.5348318923486418,0.3531898708601989,N#C/C=C\C#N,0,3.29,N#CC=CC#N
1784,0.5818529022221328,0.7572220472583965,0.0615174488806191,0.3236590992168383,0.4248485653598969,0.036223780973517,0.0109403879007602,0.0159878580114019,0.3468508420700094,0.4886395735859225,9.134120781371808e-05,1.0,0.7676146707031023,0.3571933808023327,0.2686787912460585,0.9498955718963752,0.0380948515610234,0.5245900534393185,0.0558143711499433,0.0265388823119662,0.9953575648670964,0.0133433494875158,0.0533613178445371,0.0732731466857112,0.0790736641433735,0.0045344860777466,0.034979642083904,0.4852275402264098,0.2938070055284115,NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N,3,1.354349324,NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N
3726,0.4422524677690824,0.7264458953655352,0.0147667214315406,0.2826551566586586,0.2934762985034055,0.0244962839219488,0.0070086696514449,0.0112589689847476,0.3473068494550249,0.3958160068015494,0.0394734512273189,1.0,0.5048191033865701,0.3609164702407051,0.1143505040082547,0.967838558275043,0.0059250464290919,0.58046315976016,0.013397747885275,0.0,0.855655133155993,0.0,0.0111636242770213,0.0277427029091172,0.0145070877644708,0.0,0.0348385323181022,0.487953070363618,0.0,CCCC(C)C(=O)O,2,1.755426436,CCCC(C)C(=O)O
13247,0.5755039241534987,0.7416480491425033,0.0133098438211365,0.2892326666857516,0.4593265083016218,0.011719501361781,0.0114625723613901,0.0258725069857828,0.3527086079032837,0.3361442473257314,0.0572127676455688,1.0,0.5279928789895578,0.3569085838907712,0.1689359685921648,0.9483919402919816,0.0,0.5067241693610659,0.0120759325443149,0.0861669425935053,0.8533600892093142,0.0316833382558209,0.0201111786105173,0.2164680672015153,0.0654095241471157,0.0360539102021158,0.0347526003625299,0.4882402754430184,0.1338292757881929,CCOC(C1=NCCCN1)c1ccc2c(c1)CCC2,2,2.537,CCOC(C1=NCCCN1)c1ccc2c(c1)CCC2
337,0.4424332770501125,0.9378575704796686,0.0213741364635087,0.0212432123943903,0.3954565579205839,0.0571583857507147,0.142906561583989,0.0276584207548563,0.3489881448586667,0.4686194053869815,0.0103079165089854,0.8748534680336453,0.7074202259142977,0.35910652198589,0.1884132485529421,0.8269886097995979,0.01259383917302,0.4096365854905887,0.0344426285447459,0.1138594016543095,0.8565775684810997,0.0,0.04369757766544,0.0182557251738753,0.0145070877644708,0.0,0.1748346607896642,0.4879108304588435,0.0,COC(=O)C(C)=COP(=S)(OC)OC,2,2.549374045,COC(=O)C(C)=COP(=S)(OC)OC
4452,0.5741571182581751,0.9356548507159403,0.0257606049209208,0.2642599744848752,0.4748431142480088,0.0588828911346929,0.0107100462629418,0.0301213559821489,0.3472380446321453,0.4720459619459281,0.0582294114244296,1.0,0.6035552356167951,0.3574375165711345,0.1903470265497261,0.9508634328353472,0.0176556469590065,0.4196181927605458,0.023372425064205,0.1173005910764251,0.8567801237007898,0.0526557203096065,0.0387073903749693,0.0955842703451974,0.056942298091203,0.0165339350212854,0.0348518713473948,0.4879041843308435,0.0611605020281396,CCC1(CC)Oc2cccc(OC(=O)N(C)C(C)=O)c2O1,1,2.893308928,CCC1(CC)Oc2cccc(OC(=O)N(C)C(C)=O)c2O1
6563,0.5745153779824712,0.9424561408444484,0.0433777390684692,0.0311792474212684,0.4669382067296782,0.0416530451411508,0.1359586142102403,0.0407347879677795,0.3454411889606041,0.4339374938765125,0.0236369000954797,1.0,0.8829723514349214,0.3574434496745356,0.2751767741423407,0.8462985985111343,0.0308771951977497,0.5391246408450677,0.0453763402237746,0.0308318529378149,0.8553333397930963,0.0309080689853293,0.0684372520402743,0.0921160064967461,0.0628104440521866,0.0131380684921482,0.2040105871957999,0.4878883156105933,0.1829726013361277,CN1C(CCl)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O,2,1.954536765,CN1C(CCl)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O
3207,0.5959614845919468,0.9368205597660154,0.0246679467131178,0.2666187883837219,0.4875067253537029,0.0343675026457437,0.0660692901979792,0.0283453467400782,0.3545260411688213,0.4051374468149377,0.0182880823436485,1.0,0.7510073459199231,0.3567606502064728,0.2903344842183241,0.9474520200558282,0.0057442031551818,0.3790747618856874,0.0223810635584849,0.0455362232165648,0.8558061020149983,0.068756126575992,0.0528576023255101,0.1453371502422882,0.071686106072974,0.0301854052410011,0.2040105801257986,0.4879883666352934,0.176093017652021,Clc1cc(Cl)c2oc(C3(Cn4cncn4)OCCO3)cc2c1,2,2.5316909030000003,Clc1cc(Cl)c2oc(C3(Cn4cncn4)OCCO3)cc2c1
1258,0.5817463069752817,0.7560784890983843,0.0456936994002256,0.1188638535129923,0.4593402345373626,0.012180793724421,0.1356454727006952,0.0348474362553809,0.3473580408733442,0.5086823265410311,0.0149238217314951,1.0,0.7850479074458382,0.3599520105293778,0.299354809905548,0.8493250721620812,0.0048868076169572,0.4248249350093793,0.0505450692336703,0.0308318529378149,0.9952014078367492,0.0580990038009823,0.0659543701197684,0.0601346819550438,0.0654095241471157,0.0269155964097356,0.1745016994806416,0.4852880347108457,0.4724032575603185,Cn1cnc([N+](=O)[O-])c1Sc1ncnc2nc[nH]c12,1,2.788724774,Cn1cnc([N+](=O)[O-])c1Sc1ncnc2nc[nH]c12
7454,0.5762000211590952,0.7608815742951466,0.0083374571943229,0.2981262602904199,0.4949220084981324,0.0,0.0660274962205994,0.0279028555876945,0.3548175158297983,0.3561939893889192,0.0383550131047673,1.0,0.5566600735976598,0.3572691072486267,0.2236233218952407,0.9500405908365892,0.0,0.4684704089059774,0.0075645193153858,0.0506045201291112,0.720433158182506,0.060364154857121,0.0277511447404095,0.2475092229650626,0.0454874728812801,0.0432775739725404,0.2040017872161547,0.5351675913741821,0.1792146148243777,Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1,2,2.222973784,Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1
12535,0.4399822741852888,0.9377481881259104,0.011662938696332,0.262856399376819,0.4667392217011937,0.0243535917590549,0.0660679001542433,0.0185822838497767,0.3526177070057402,0.3402278057394976,0.0185727532186544,1.0,0.5857938063517542,0.3569767992321657,0.2421927555978868,0.9486076342763065,0.0055595223406923,0.4975361574342674,0.0105817065067078,0.072849105030569,0.8532403848332244,0.0219780219780219,0.0241109219636521,0.1820275519111028,0.0222338363809502,0.012091962873991,0.2040105780326225,0.4882128804000228,0.0,CCOCC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,3,1.6179894890000002,CCOCC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
1507,0.5749435029463619,0.9381523511198184,0.0264177834082226,0.2413688345231568,0.4957715772222707,0.0363584774466237,0.0096044543897194,0.0230043055272306,0.3472707692589296,0.3982020257119791,0.0963203294788042,1.0,0.5326599426024329,0.3589706656725695,0.1633990753234384,0.9585365122411568,0.0059250464290919,0.5294591161959304,0.0239686787234424,0.0767660372378936,0.8558314863878447,0.0870451651340681,0.024023553978821,0.2445595799559034,0.094244677014991,0.0761288975697653,0.034843150890729,0.487912347554386,0.0553160844228114,CC12CCC(=O)N=C1CCC1C2CCC2(C)C(C(=O)O)CCC12,2,2.062156011,CC12CCC(=O)N=C1CCC1C2CCC2(C)C(C(=O)O)CCC12
13022,0.4413918910749808,0.5258163820538734,0.0067578534808685,0.3186229467705056,0.3315946112636264,0.0118621935246749,0.0091446193372678,0.0064171610508044,0.3417748182310554,0.3386985359015838,0.038731355634728,1.0,0.4579877125762187,0.3589727914165522,0.1424154694817049,0.95846394638925,0.0,0.5395809705367118,0.0061313553995079,0.0,0.8546101260411358,0.0,0.0056693997599707,,,0.0,0.0348049505146918,0.488021262237817,0.0,CC/C=C\CC/C=C/C=O,2,1.4415694630000002,CCC=CCCC=CC=O
11482,0.5747353625679217,0.7446927690013364,0.0154041053860923,0.1126310874792164,0.4402370821481888,0.0,0.1358737484127178,0.0051008047451051,0.3544953511334037,0.3575737863900439,0.0103079165089854,1.0,0.5718786155655258,0.3571734117064429,0.2645198305284214,0.8449838212138187,0.0,0.5498760237192964,0.0241195380830085,0.0492196822288101,0.716739683394312,0.0517235936324616,0.0196892749546704,0.1918946582721099,0.0723437469599321,0.0359400407154708,0.1745125513972488,0.5354173614334854,0.1414332604865565,Cc1ccc2nc(-c3ccc(N)cc3)sc2c1,3,1.580367672,Cc1ccc2nc(-c3ccc(N)cc3)sc2c1
5163,0.4416352970485555,0.9380356174178832,0.0295334428630812,0.2565664129705083,0.5366811732846213,0.0489925678438977,0.0112105755570907,0.0220791913203917,0.3489008946478527,0.4028413054775442,0.1197218624515112,1.0,0.4831767529220871,0.3572902059348252,0.1550660883450135,0.9500816073946872,0.0053748415262029,0.5302215135798006,0.02679549577055,0.0524705134128119,0.8558222521274798,0.016069006165049,0.0237267863429134,0.2577782066425942,0.1830893405545177,0.0034008645583099,0.0348196751290721,0.4879715073821934,0.0,CC(C)=CCC1=C(O)C(C(=O)CC(C)C)=C(O)C(CC=C(C)C)(CC=C(C)C)C1=O,1,3.618,CC(C)=CCC1=C(O)C(C(=O)CC(C)C)=C(O)C(CC=C(C)C)(CC=C(C)C)C1=O
2289,0.4422996139691655,0.7265230022124848,0.0184207921772006,0.2753900978527105,0.394961642216724,0.0362157852837298,0.007239676884183,0.0241081754330358,0.3490322138646268,0.4269657467766924,0.0776459182479123,1.0,0.4892809673353485,0.3607714825437118,0.111086991031034,0.9672665289246076,0.0119837555257806,0.4132589760133603,0.0167130619062157,0.0,0.8565200152981132,0.0,0.0179108247203784,0.0635418440806255,0.0190096627068851,0.0,0.0348412182216682,0.48794058796897,0.0,CCCCC(CC)COC(=O)[C@H](C)O,2,2.004953006,CCCCC(CC)COC(=O)C(C)O
8178,0.5735987737226662,0.7459991515073193,0.0231833567568637,0.2834519395578029,0.5040253130027547,0.0362157852837298,0.0112475011876941,0.0371520825028791,0.3491396718961759,0.3628374245446504,0.0477382879369879,1.0,0.5324216311176804,0.3572033712751311,0.1789843630752135,0.9497813141226432,0.0060587090966886,0.3842226162706103,0.0210341049909304,0.0567212543406513,0.8556579081782573,0.0157544502136308,0.0250509512586239,0.2430232415523883,0.0484772516451202,0.0130272794573251,0.0348085394989496,0.4880053349612164,0.0490204337921435,CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1,2,2.688230349,CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1
3242,0.5815820899371491,0.937868247128556,0.0291494289277301,0.020891899982881,0.5406163335165161,0.0345652543005936,0.142908664900931,0.0116554732479684,0.3473146515989833,0.4345012113889669,0.1526996603239685,0.8830164932073066,0.6061080572115862,0.3572407699209726,0.1551965065254614,0.8270247209379692,0.0114799567110164,0.4389489706437149,0.0414970995492178,0.1060482329086632,0.995201700842051,0.0280821380245921,0.0521004851354414,0.0974547943184366,0.0239506741958061,0.0138395559296488,0.1748346487412285,0.4852862088625851,0.0815671278607163,CCCCCCCCCCCCCCCCNP1(=S)OCc2cc([N+](=O)[O-])ccc2O1,1,3.27472668,CCCCCCCCCCCCCCCCNP1(=S)OCc2cc([N+](=O)[O-])ccc2O1
11913,0.574825722595514,0.9364797119663216,0.0256062075654704,0.2373832518615659,0.480252918792165,0.0237243870493498,0.0666639191274683,0.0695262069225367,0.3415594697043487,0.3942328000685895,0.0294800475855735,1.0,0.801937556132309,0.3636996813024143,0.2653041577373865,0.9813937810806292,0.0197689531458085,0.55798568177401,0.0232323413731793,0.1145268778211588,0.8547765627236392,0.0084593446035109,0.0729250960916283,0.05491111317583,0.0029014175528941,0.0108827665865919,0.2040545592374571,0.4879709912619483,0.237995939178354,O=CNC(N1CCN(C(NC=O)C(Cl)(Cl)Cl)CC1)C(Cl)(Cl)Cl,3,1.649450695,O=CNC(N1CCN(C(NC=O)C(Cl)(Cl)Cl)CC1)C(Cl)(Cl)Cl
1489,0.4422692395636216,0.7265045426175925,0.0104119242265286,0.2899755203290289,0.3332721828183384,0.0235816948864559,0.0066221364237369,0.0127756549743119,0.3490430070839259,0.3920405108759568,0.0496900265284907,1.0,0.4827784193909291,0.3612510617177177,0.1098317937321032,0.9694016575694784,0.0,0.4104623944975741,0.0094466694204486,0.0,0.8565191946293556,0.0,0.0122195679458803,0.0230484430189493,0.0145070877644708,0.0,0.0348392592018261,0.4879543944539496,0.0,CCCCOC(=O)C(C)C,3,1.283946159,CCCCOC(=O)C(C)C
5531,0.4423377769162626,0.7695802144754704,0.0171697777073972,0.2778291897859812,0.5335734306705613,0.0354438884111308,0.012346442407505,0.0119430526340635,0.3488980344247482,0.4047431760866227,0.0890721365479959,1.0,0.4815085010501473,0.3564512504366786,0.193070286719016,0.9461423339574464,0.0,0.4457088071559103,0.0155780248199565,0.048677497658882,0.8566736327227111,0.0682184482258368,0.0187387684579431,0.334832455382991,0.2865746282425501,0.0273888809140397,0.034844015259761,0.4879130966115184,0.0,CCCCC(CC)C(=O)OC1=C(c2c(C)cc(C)cc2C)C(=O)c2ccccc21,0,4.387526633999999,CCCCC(CC)C(=O)OC1=C(c2c(C)cc(C)cc2C)C(=O)c2ccccc21
11592,0.4426945490936553,0.7094941398112141,0.0281319899443773,0.2878936759441949,0.4670237366492857,0.0706023924964739,0.0083527282311245,0.0506787575948236,0.3415545417496994,0.4162912786011851,0.0577618640181086,1.0,0.5453926297511543,0.3596636786383074,0.1524673386776727,0.9617325321194208,0.0118500928581839,0.4168852248368442,0.0255239668827786,0.053162224019951,0.8569125552571277,0.0,0.0375943725441766,0.086638027816729,0.0297126299247521,0.0,0.0348649540669463,0.4878635218139706,0.0,C=CC(=O)OCC(C)OCC(C)OCC(C)OC(=O)C=C,3,1.64512017,C=CC(=O)OCC(C)OCC(C)OCC(C)OC(=O)C=C
7130,0.5958569381466761,0.9378581874494496,0.021120766444308,0.015723678789015,0.4229699580189138,0.0223844605761725,0.2091795255735438,0.0243238970784138,0.3490367868676128,0.4163398535079549,0.0087630526522408,0.892667099309548,0.9080473784338368,0.3592224146747651,0.2768794150329389,0.8235012090693105,0.0056513233957859,0.495688152453043,0.043300228084984,0.0887461566428685,0.8557072297640623,0.0161929921688284,0.0577262957322351,0.0456037057445697,0.0048356959214902,0.0036275888621972,0.5908965428721993,0.4879999743178641,0.1643673422211387,COP(=S)(OC)SCn1nc(Br)ccc1=O,0,4.964014357,COP(=S)(OC)SCn1nc(Br)ccc1=O
10136,0.5752966822955934,0.7558673973304736,0.0354045012767473,0.3243444427253751,0.5426092111772846,0.0473060819358058,0.0113643944533964,0.0362717274827023,0.3488670374430825,0.3804440568031412,0.0197823962175663,1.0,0.6006784104552769,0.3570231158519245,0.2188079588232627,0.9489284220029688,0.0,0.3779875213606053,0.0321222679190387,0.0800801536032634,0.8560335087789483,0.047392695727953,0.0444571353267554,0.2824894321201519,0.1052853251590849,0.0299949874190335,0.0348286484233831,0.4879708655547958,0.1242947874482947,COc1ccccc1NC(=O)CNC(=O)Cc1ccc(C(=O)c2ccc(C)cc2)n1C,2,2.432380596,COc1ccccc1NC(=O)CNC(=O)Cc1ccc(C(=O)c2ccc(C)cc2)n1C
8509,0.5882357953601434,0.7534617878921515,0.0160810784061442,0.2813638195592389,0.516343312989778,0.0237243870493498,0.0112658609431437,0.0120055346543455,0.348924938129921,0.4033325321722276,0.0095658209163945,1.0,0.558387410055233,0.3572422889949882,0.2544834276169103,0.9500251011854388,0.0058740282821991,0.5283988816096095,0.0145902552037499,0.0,0.8558385696696194,0.0613404182717198,0.0271288317154172,0.3138637081144184,0.0874066037793479,0.0368001185014121,0.0348149861014252,0.4879708987326786,0.1095733600232239,O=C1C(Cc2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1,1,3.06177477,O=C1C(Cc2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1
2037,0.591144172708918,0.7456303978177096,0.0129337476988855,0.3144273562163664,0.3618698818159496,0.0,0.0109492321675851,0.006678571760182,0.3418458795746091,0.3140420109989401,0.0095658209163945,1.0,0.6298631160117154,0.3572321043695743,0.229873695071873,0.9500092155008656,0.0,0.5715623517248352,0.0117347030405344,0.0286317194552897,0.8586005883685485,0.0365399632033115,0.0193526436198641,0.086088332830788,0.0145070877644708,0.0255369559804691,0.0349000421023285,0.4858770118848399,0.2322571848231654,O=NN1CCc2ccccc21,1,2.665595647,O=NN1CCc2ccccc21
5724,0.6024019299245305,0.7357897938790213,0.0280646885330271,0.2900095606093331,0.422523916855097,0.0237243870493498,0.0106824351892602,0.0251122435219955,0.3472967415965269,0.4139234302722132,0.0192231771562905,1.0,0.6445499730909815,0.3574517697052802,0.2064110246844985,0.9510937620646954,0.0118604256569319,0.5243210402855842,0.0254629047610495,0.0308318529378149,0.8558213049822883,0.0063445084526332,0.0310217358639533,0.0644184702890368,0.0406773778846502,0.0069812980203296,0.0348148824537637,0.4879712936922118,0.2305282436997573,CNC(=O)C(N=Nc1ccccc1)C(C)=O,2,1.7968596730000002,CNC(=O)C(N=Nc1ccccc1)C(C)=O
7282,0.5749417501567018,0.9365946283457436,0.027668797878026,0.257263571000634,0.4631029142663443,0.0371303743192227,0.0084566443577875,0.0289990200185909,0.3472706695232626,0.4291844099944213,0.0970624250713951,1.0,0.5207787235346114,0.3597215477326917,0.1261182819822111,0.962200561592424,0.0059250464290919,0.5600419679915878,0.0251037158097016,0.0236892679203112,0.8556546639745047,0.0144937570657892,0.0236026762289006,0.1225956962257296,0.0156528887011229,0.0157079205457417,0.0348401608050219,0.4879406854416073,0.0613956749233221,CC(C)CCCC1CCC(C)(/C(O)=N/CC(=O)O)CC1,3,1.452374808,CC(C)CCCC1CCC(C)(C(O)=NCC(=O)O)CC1
7061,0.9965236895265364,0.9361525706352049,0.0158118727607434,0.2754042928699591,0.4933810142717338,0.0443065588501541,0.0109852494391783,0.021666548599402,0.3524256275319678,0.4651892224477124,0.0288960608564836,1.0,0.6944465367469342,0.3572495249491226,0.2450923925751291,0.950103407369802,0.0116527067245972,0.3999954043902757,0.0143460067168333,0.0271096853185327,0.9966179551045032,0.0511720060777569,0.0450223745273145,0.1781429036572831,0.0596824975372054,0.0212463502905193,0.060876339097918,0.4131883636071538,0.1754953561611217,CCCOc1nn(-c2cccc(C(F)(F)F)c2)c2ncccc12,2,2.506913429,CCCOc1nn(-c2cccc(C(F)(F)F)c2)c2ncccc12
2134,0.5815843677098169,0.761106533468947,0.0427957798056176,0.2668341614445959,0.5550620334569085,0.0593441834973329,0.0115113700864707,0.0367478827761282,0.3472107690410604,0.4320466508355887,0.0292568759261472,1.0,0.6072860116634958,0.3570792251252004,0.2317985345537032,0.9492274831411768,0.0284849570395395,0.4061883451627404,0.0388283256407032,0.1288775635563681,0.9952023422957844,0.0296864255798489,0.0493406835597287,0.2884196803773809,0.2195846647258761,0.0170830471024723,0.0349654218957761,0.4852839719154317,0.0762942459152046,COC(=O)C1C(C)=NC(C)=C(C(=O)OCC=Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1,2,2.179274342,COC(=O)C1C(C)=NC(C)=C(C(=O)OCC=Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1
6249,0.5747261560543897,0.9361556054728636,0.0103050337496783,0.2657428698180686,0.5570065568021163,0.0109284999221816,0.0122988067857561,0.0051008047451051,0.3534005582608532,0.3930475633504083,0.038731355634728,1.0,0.470550903883626,0.3565371024863791,0.2402032006508453,0.9465769959982538,0.0,0.3974782824477285,0.0093496884035846,0.024338748829441,0.8557408444708735,0.0611772370191678,0.0138917698900207,0.4030489853681959,0.1013712875746345,0.0325285963306439,0.0348073523878941,0.4880124319435721,0.0396271507662755,CC(C)(C)c1ccc2oc(-c3ccc(C=Cc4ccc(-c5ccccc5)cc4)cc3)nc2c1,3,1.7579656030000002,CC(C)(C)c1ccc2oc(-c3ccc(C=Cc4ccc(-c5ccccc5)cc4)cc3)nc2c1
49,0.4413987648843198,0.7069455370200161,0.0067578534808685,0.292181711329804,0.204328640270571,0.0118621935246749,0.0660242900283156,0.011852778736926,0.3472448454013672,0.3149669070594992,0.0103079165089854,1.0,0.6568006090729647,0.3623296886711916,0.1942849234066195,0.9741147069488768,0.0,0.5232847936759726,0.0061313553995079,0.0,0.8556363540759044,0.0,0.0110347399689586,0.0129087470659252,,0.0,0.204001779365089,0.4880212358471985,0.0,CC(=O)CCl,1,2.911263232,CC(=O)CCl
12022,0.4423619387617052,0.9377463599285304,0.0251786456580692,0.2666457105275802,0.4278728524991601,0.0480779788084048,0.0110473461166229,0.0171051647851753,0.3472862242922219,0.4708611418846599,0.0185727532186544,1.0,0.5691256524531575,0.3571947764268655,0.2524683888220676,0.949779560118746,0.0114845687697843,0.4077054296746325,0.0228444173057236,0.0509198608394165,0.8558926559885144,0.0456139484622315,0.0239310829456988,0.0989698625301124,0.0380193254137702,0.0224247481970358,0.0348462278280782,0.4879090348718339,0.0,CC1(c2ccccc2)OC(C(=O)O)=CC1=O,2,1.861749414,CC1(c2ccccc2)OC(C(=O)O)=CC1=O
6188,0.442269821525026,0.7121546486931011,0.0104119242265286,0.2859512905777869,0.3983294870902614,0.0235816948864559,0.0109424462144996,0.0127756549743119,0.3491158621791348,0.3977643297262371,0.029998971518738,1.0,0.4960293228111505,0.3572493976827737,0.1710030954837681,0.9500567502716504,0.0,0.4109167825978823,0.0094466694204486,0.0,0.856517989541996,0.0063445084526332,0.0123682443666309,0.0947059111249922,0.0140064392381388,0.0069812980203296,0.0348392786802285,0.4879543396246828,0.0,CC(C)COC(=O)Cc1ccccc1,3,1.487934921,CC(C)COC(=O)Cc1ccccc1
1803,0.5742299014737722,0.7684130966754408,0.0168966131554464,0.3116207985971208,0.458096787097902,0.0226480012839626,0.0118335601309428,0.0264517811884507,0.3490311635703407,0.4238822824949084,0.0301818480500531,1.0,0.5676280240989631,0.3564682428201793,0.1850715961166506,0.9459654290558396,0.0,0.3671523675422704,0.0153301844435265,0.0529704682847307,0.8559360835270935,0.0302657638364498,0.0256744199965824,0.109122194178415,0.146183315662714,0.0073112803618049,0.034819515027132,0.4879681538447946,0.0660919646501954,COc1ccc2c(=O)c(C)c(C)oc2c1CN(C)C,0,4.525079709,COc1ccc2c(=O)c(C)c(C)oc2c1CN(C)C
6911,0.4417361782700668,0.7162344741689081,0.0156139274332429,0.3335074415258157,0.3404500449522243,0.0345101948086376,0.0091296969533773,0.0136043490245445,0.3418386173184773,0.3989118499465029,0.0098403691026644,1.0,0.5769962434650833,0.3589763882046444,0.2063790777045797,0.9584733583843342,0.0,0.3774836108239855,0.0141664122411594,0.0311036371654511,0.8557853024245163,0.0176865462444915,0.0186363873470493,0.0659836393778577,0.0072535438822354,0.0095111279882747,0.0348208959232112,0.4879632276673106,0.0,COCc1ccc(C=O)o1,2,1.707065325,COCc1ccc(C=O)o1
7251,0.9965228842319608,0.9361508087448116,0.0113541439854312,0.2758490909608778,0.404089224455716,0.032587057488373,0.0660272288967966,0.0101390340728975,0.3532138127829599,0.5008074484691039,0.009205005846731,1.0,0.7859416198997943,0.3573619378656492,0.3319431656833434,0.9506653309362124,0.0119117249191058,0.569776501428208,0.0103015391246565,0.0219728006738215,0.9966162712827564,0.0450245389521894,0.0363721212695271,0.0832281087273516,0.0406773778846502,0.0153025948741964,0.2040017842403029,0.4131886685236399,0.1832604949270201,FC(F)(F)c1nc2ccc(Cl)cc2[nH]1,0,4.509974807,FC(F)(F)c1nc2ccc(Cl)cc2[nH]1
2801,0.44264766619338,0.7305833225865481,0.0244779191987173,0.3215126894292113,0.4870388885691111,0.0588828911346929,0.0111466890143624,0.0388463308126635,0.3488886115614435,0.4230703058627675,9.134120781371808e-05,1.0,0.5506187618018312,0.3572669345712157,0.2226640132104948,0.9501164613705072,0.0,0.4169029204767119,0.0222086528618379,0.0,0.8568689586132914,0.0103605389184842,0.0316988675035795,0.1551584830974286,0.020159000138668,0.0139625960406593,0.0348612410233725,0.4878635273346918,0.0,O=C(OCCOCCOC(=O)c1ccccc1)c1ccccc1,2,1.934864735,O=C(OCCOCCOC(=O)c1ccccc1)c1ccccc1
7353,0.1367592717741177,0.7484389833999697,0.0,0.309206268739967,0.3398277492306729,0.0,0.0103578225893198,6.257541731269304e-05,0.3525459505878943,0.2483481084356881,0.0584224106444807,1.0,0.374577300826533,0.3580642141111779,0.1312192054314444,0.9540460251512078,0.0,0.5856874179884005,0.0,0.0,0.5980359261502464,0.0125062767852494,0.0,0.0812565659805728,0.0145070877644708,0.0328416533618636,0.0025617695164803,0.7871226586736026,0.0,CC=CCC1=C(C)CCC1,3,1.2592369959999998,CC=CCC1=C(C)CCC1
2181,0.5761641658649757,0.7655512536725751,0.0217185613333597,0.2287435355641528,0.3880688924490996,0.0,0.2091795062730232,0.0097176174564247,0.3488746509710683,0.4549328897464212,0.039656327758634,1.0,0.7141804987899225,0.3596188811443422,0.2117429210651639,0.9607591346347538,0.0,0.4988534646514807,0.0197051058709433,0.0513411378087719,0.8559015911344704,0.0182534351379825,0.0311697843454949,,0.071686106072974,0.0030418257338603,0.5908965423159755,0.4879707606337816,0.1981198936642032,Cc1[nH]c(=O)n(C(C)C)c(=O)c1Br,2,1.861379768,Cc1[nH]c(=O)n(C(C)C)c(=O)c1Br
5559,0.5756231991725709,0.7399943700961695,0.0061758942180169,0.1195400073668855,0.4640695552774818,0.0,0.1355939728786144,0.017946570609046,0.3544880251344781,0.3247222807644027,0.0277482026646801,1.0,0.6030909572728901,0.3569981887698515,0.2366142583173695,0.8506988912032526,0.0,0.5193465771710012,0.0146908281101273,0.0742212046298538,0.7153720532047494,0.0286992689540778,0.0263308976503465,0.1481328814791936,0.0322225084014376,0.0112819549522427,0.2040017882956154,0.5352879395981645,0.1296641835369258,Cc1ccc(N=CN(C)Sc2ccc(Cl)cc2)c(C)c1,1,2.9789305230000003,Cc1ccc(N=CN(C)Sc2ccc(Cl)cc2)c(C)c1
592,0.5760211002114308,0.9391374483944214,0.033112294384291,0.264330314829467,0.5013194281411618,0.0487071835181099,0.0115907814231067,0.0368103445648295,0.3524453586424655,0.4195505179095445,0.0184810815636996,1.0,0.6156990018455409,0.3568541246134102,0.226284880886238,0.9481175099379808,0.011474890346377,0.3745920930254196,0.0300425638907347,0.0,0.8537559159279633,0.0606954541664106,0.0377805476460903,0.2104168535152949,0.087122096456591,0.0215902594197152,0.034777875476156,0.4881715948436763,0.1052239488179715,COc1ccc(C2(c3ccc(OC)c(C)c3)N=C(O)N=C2O)cc1,3,1.638625015,COc1ccc(C2(c3ccc(OC)c(C)c3)N=C(O)N=C2O)cc1
2546,0.4425996706889983,0.7087165547266923,0.0208238484530572,0.3062821286895978,0.4394730439609204,0.0471633897729119,0.0085978351947912,0.0254887345313112,0.3488618910450928,0.43342317903876,0.0773713700616424,1.0,0.511553798562162,0.3593532968469017,0.1359822208111755,0.9601410774575372,0.0118500928581839,0.4131507509603244,0.0188933388408972,0.053162224019951,0.856834183766899,0.0,0.0248188614127296,0.0710169529647012,0.0048356959214902,0.0,0.0348577520369105,0.4878635227125444,0.0,CCCCCOC(=O)/C=C\C(=O)OCCCCC,2,1.818,CCCCCOC(=O)C=CC(=O)OCCCCC
4097,0.5732475847449374,0.7520851354130548,0.0250677962746689,0.2944960563618637,0.3731382734578425,0.0244962839219488,0.0660689157254067,0.0112589689847476,0.3473216105936165,0.4245335479915357,9.134120781371808e-05,1.0,0.7845400582242179,0.3572369626435867,0.3233968265455241,0.949749130845752,0.0059250464290919,0.587168214768424,0.0227438443993462,0.0,0.855658775307588,0.0174717961865183,0.0287801605153356,0.0785322141342744,0.0737783374074686,0.0045344860777466,0.204010572212947,0.4879529412731745,0.0910743670692157,Nc1c(Cl)cc(C(=O)O)cc1Cl,2,1.6494723180000002,Nc1c(Cl)cc(C(=O)O)cc1Cl
10299,0.4399114092908245,0.5133468683515549,0.00365407074566,0.2234510524807707,0.4170727051215954,0.011719501361781,1.0,0.0416547685443104,0.3524254231372969,,0.1104685717290818,1.0,0.4585177688772646,0.3609926043512565,0.1343003016112389,0.0,0.0,,0.0033153140209407,0.0,0.8532392364875484,0.0,0.0121954253800686,,,0.0,0.0955614262652949,0.4882404024199375,0.0,CCCCCCCCCCCCOCC[Na],2,2.073658642,CCCCCCCCCCCCOCC[Na]
11324,0.5743224250154964,0.940221636590708,0.0313980878481363,0.2569986495393911,0.6236823750103302,0.0597974801701858,0.0117480956890611,0.076186196966189,0.3489077196427678,0.4434117151362347,0.2958229102642118,1.0,0.492291274645313,0.3567156350437109,0.1302894136291809,0.9474097067957078,0.0172249343843868,0.413135110531591,0.0284872757313984,0.2092839495024037,0.8568892720491159,0.0550318288301165,0.04509394895374,0.2553548590099191,0.1075771584550998,0.0185840773279243,0.0348609533771416,0.4878636580914638,0.0529184904398252,CCCCC(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)(C(=O)OC1CC(C)(C)N(C)C(C)(C)C1)C(=O)OC1CC(C)(C)N(C)C(C)(C)C1,2,2.661951546,CCCCC(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)(C(=O)OC1CC(C)(C)N(C)C(C)(C)C1)C(=O)OC1CC(C)(C)N(C)C(C)(C)C1
6472,0.581942368530185,0.7475380966518688,0.0412122171856133,0.347752613629076,0.4478158621746891,0.0243615874488421,0.0106960092024731,0.0196714204319975,0.3468505789962278,0.4948011715530894,0.0103079165089854,1.0,0.7342844328714041,0.3574259855203657,0.2708420998003504,0.9510148380934929,0.0097736152339144,0.4245126340696918,0.0373915698353118,0.1082483663911884,0.9953576088378322,0.0377221716196903,0.0501978791606108,0.1118498649080911,0.0271744562574519,0.0186123178735889,0.0349775618812664,0.4852275282605944,0.2874581059943222,Cc1nc([N+](=O)[O-])cn1-c1ccc([N+](=O)[O-])cc1,2,1.712382416,Cc1nc([N+](=O)[O-])cn1-c1ccc([N+](=O)[O-])cc1
8290,0.5761601499547224,0.7521839728288235,0.0300520596211326,0.1139950136863466,0.4474278699042834,0.0239335793340906,0.1358733066023061,0.0219799443646855,0.3526128942192489,0.4601485998574171,0.039656327758634,1.0,0.6570995723268998,0.3594510086984837,0.1936849183041737,0.8450806662608356,0.0,0.5329652740589306,0.0374095292828792,0.1143923922547072,0.7191458740721268,0.0400691696122403,0.0389306397850415,0.1060717612308238,0.0482413063969174,0.0495866957042519,0.1745125505232192,0.4883120383559923,0.2769293905958647,Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1,2,1.854464822,Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1
11758,0.6024062066142697,0.941207140238852,0.0559433084582038,0.0315774154168815,0.5251741379995116,0.0579568968897981,0.1359128047123722,0.0299687355070385,0.3465361825391984,0.4391426649160159,0.0073150520623366,1.0,0.7283919121407881,0.3572300717456253,0.2804632075863918,0.8463987144672914,0.0158740208224964,0.5326488279874437,0.0537669941272606,0.0271096853185327,0.8557389991991596,0.028852626782999,0.0633295199575479,0.2068690312258954,0.0673491628141663,0.0166896451457722,0.1745499622293854,0.4878744256188897,0.1817592823503805,O=C(O)c1cc(N=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O,3,1.600275902,O=C(O)c1cc(N=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O
7578,0.5753309863610803,0.7288300505154633,0.007668401987371,0.115422093506196,0.4471041000114912,0.0,0.1358733607527316,0.0375348152282417,0.3530550143870308,0.3225615180705459,0.0097486974477096,1.0,0.5685291446011804,0.3586789192190887,0.1894231470537129,0.8450712584441579,0.0,0.4911567046421739,0.0171009859736714,0.1130048436844018,0.7164871894799454,0.0103605389184842,0.0274450168758222,0.1002128326964506,0.0048356959214902,0.023545634504516,0.1745125492932231,0.5353463631835377,0.2178008582321899,CN(C)CCN(Cc1ccsc1)c1ccccn1,2,2.6971363110000004,CN(C)CCN(Cc1ccsc1)c1ccccn1
8605,0.581582600701058,0.7296367278535728,0.0362477483718996,0.1140436609781091,0.4553057660552612,0.047481989972658,0.135873298036964,0.0163000732651102,0.3472974852238811,0.5465364678636918,0.0098403691026644,1.0,0.7608710279998778,0.3574390957410323,0.2958052961287343,0.8450832457026608,0.0109965348605386,0.4495993232910615,0.0430308363714731,0.0801874499424652,0.9952015672581622,0.0157544502136308,0.0505496496635896,0.1187374740426414,0.0222338363809502,0.0200955726871731,0.1745125513276974,0.4852849923758265,0.1317158350216671,O=C(OCc1cncs1)Oc1ccc([N+](=O)[O-])cc1,2,2.008072077,O=C(OCc1cncs1)Oc1ccc([N+](=O)[O-])cc1
11035,0.5734048647842924,0.7461553671522823,0.0206021496862566,0.3323107798674202,0.4031347802631689,0.0,0.0116874646764948,6.257541731269304e-05,0.3545013444739098,0.3241738984077698,9.134120781371808e-05,1.0,0.512167990599307,0.356677760147518,0.2224180643152386,0.9473069603724824,0.0,0.5965639818143103,0.0186921930281424,0.0741006156281792,0.597820537224781,0.0231113592555256,0.0117453950396143,0.173758072869165,0.0391923478606474,0.012091962873991,0.0174351572532807,0.5357253993328336,0.1579180372336008,Nc1ccc(-c2ccccc2N)cc1,1,2.77262825,Nc1ccc(-c2ccccc2N)cc1
28,0.4403956745806014,0.9376377434324744,0.00730814149132,0.0192246492743167,0.3160124339756102,0.0223844605761725,0.1429882346473754,0.0134201716986649,0.3505079005601644,0.4016772449083084,0.0205244918101572,0.8908202159949177,0.7689330679418689,0.3637467138020709,0.1891168367581387,0.8269048809270326,0.0058010315657621,0.5363004778551113,0.0216806451033566,0.0,0.8535560320523496,0.0,0.0310766263556889,,,0.0,0.2040209070212139,0.4882731695365342,0.0,CCOP(=S)(Cl)OCC,2,2.148473732,CCOP(=S)(Cl)OCC
5818,0.602401552068742,0.9378640885551848,0.020748629228607,0.0212424178166172,0.4812531120269446,0.0335766908642588,0.1429067375925744,0.014436951364793,0.3513629174917527,0.4686694950805968,9.134120781371808e-05,0.8756179154588181,0.7875539287656109,0.357438708177583,0.2685186048716386,0.8269885735644725,0.006668792743928,0.4477192911576451,0.0338751100016163,0.135832202328131,0.8541127592181126,0.0228668157037336,0.051627563820676,0.1444189948129345,0.0191754998287492,0.012091962873991,0.2040017911458769,0.4882524387281471,0.1164758109643823,COP(=S)(OC)Oc1ccc(N=Nc2ccc(Cl)cc2)cc1,2,2.376298287,COP(=S)(OC)Oc1ccc(N=Nc2ccc(Cl)cc2)cc1
10534,0.6057671976380157,0.7125759369892846,0.0147231734594904,0.3561630237975318,0.3860669731147855,0.011719501361781,0.0106880837536361,0.0265619704813459,0.3524375735170691,0.3485845431927974,9.134120781371808e-05,1.0,0.6118244193791298,0.357439032894429,0.1753117845128124,0.9509915810772884,0.0,0.3751258595288692,0.0133582371006267,0.0616637058756298,0.8535875625487381,0.0103605389184842,0.0260511507063103,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.0347571758241673,0.4882211761408221,0.2863018182379679,COc1ccc(/N=N/N(C)C)cc1,1,2.713,COc1ccc(N=NN(C)C)cc1
4342,0.5741375173546703,0.7531839735691812,0.0012826857222035,0.2659444369098646,0.4622119686197564,0.0,0.01161874436603,0.0121402070387771,0.3548476294889802,0.3071879802104857,0.0463453016281665,1.0,0.4476426248728621,0.3568870446319803,0.2070218344396587,0.9483058522171928,0.0,0.5420286084624893,0.001163772202367,0.0809527068308906,0.7120613365942284,0.0461159324110793,0.0072287428379529,0.2916952365009022,0.108417631455319,0.0268966566390853,0.0175114266611411,0.535562472009721,0.0716145585254178,CN1Cc2ccccc2C2CCc3ccccc3C21,2,2.394655503,CN1Cc2ccccc2C2CCc3ccccc3C21
10300,0.578846786091664,0.941427343256862,0.1025911043369821,0.0320192726506629,0.6680490196887952,0.0876200200120847,0.1359587123146883,0.109694592883722,0.3449566427629496,0.460980684172555,0.0145387629168595,1.0,0.7098857381435743,0.3568426020068848,0.2438922245618623,0.8461013239669032,0.0298045866342459,0.4958041583643255,0.0991002316768735,0.2140506114186351,0.8554543227004755,0.0697756201169873,0.1457855966021509,0.0,0.1972724565194569,0.04917058673713,0.1745611130245312,0.487823683796211,0.2562043989044214,O=S(=O)(O)c1cc(Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)ccc1/C=C/c1ccc(Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1S(=O)(=O)O,3,2.245991115,O=S(=O)(O)c1cc(Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)ccc1C=Cc1ccc(Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1S(=O)(=O)O
11432,0.5815748145812865,0.7301463332564545,0.0170787228567469,0.2980687886434493,0.3397011527746409,0.012180793724421,0.0660271691776441,0.0050394769050991,0.3473598246578399,0.4260559762063711,9.134120781371808e-05,1.0,0.7736091125399716,0.3574490614624983,0.315292398489676,0.950930476705342,0.0048868076169572,0.5244411860983735,0.0154954113611465,0.075050565297754,0.9952007113373912,0.0115556796277628,0.023831879820753,0.0659836393778577,0.0072535438822354,0.0060459814369954,0.204001782358019,0.4852884871369686,0.1256213921868464,O=[N+]([O-])c1cccc(Cl)c1,1,2.5619512,O=[N+]([O-])c1cccc(Cl)c1
12644,0.4424470799949378,0.770687091011756,0.0303806488647835,0.3110506210581264,0.4671157961858075,0.0590064787305864,0.0119210099993479,0.0242923527589155,0.3472343839093575,0.4110363727422149,0.0394734512273189,1.0,0.5618391496014464,0.3564327595640433,0.2141023097071195,0.9460071129547168,0.0059250464290919,0.3706082648839792,0.0275641601264344,0.075991706257546,0.8560908383524342,0.0484687366836985,0.0302331471250156,0.1433059901572471,0.1617277100221202,0.0211952517820968,0.0348529179508742,0.4878988218080068,0.0,COc1ccc(C(=O)CCC(=O)O)c2c(C)c(C)oc12,2,2.102905529,COc1ccc(C(=O)CCC(=O)O)c2c(C)c(C)oc12
4149,0.4421548903666428,0.9378580842332976,0.0140659949721886,0.0293723040370136,0.3533619471592325,0.0336788742236962,0.1357855434619383,0.0255931618840333,0.3516160989151147,0.4234825816442503,0.0205244918101572,0.8695824804122255,0.6629091336220873,0.3637467135429911,0.1480577744265418,0.8683021936736183,0.0075394442534882,0.5282857524220684,0.0162856270541118,0.0257235867297421,0.8545974955583587,0.0,0.0316572441779994,,,0.0,0.2040017834650768,0.4881262121462509,0.0,CCOP(=O)(CCCl)OCC,2,2.302335259,CCOP(=O)(CCCl)OCC
267,0.4422520443910669,0.7069564899053741,0.0147667214315406,0.2706773473386604,0.238286411496581,0.0244962839219488,0.1355727880356461,0.0170744426346019,0.3473440797742155,0.3953496502983965,0.0095658209163945,1.0,0.6739850956327992,0.3626301411879467,0.182088128687462,0.850785048603535,0.0059250464290919,0.5805853582440571,0.0273342791975718,0.0251673370741379,0.8556534837755039,0.0,0.0167241448637522,0.0182557251738753,,0.0,0.1744982609454066,0.4879531062843508,0.0,O=C(O)CCS,1,3.102918817,O=C(O)CCS
1696,0.9956563871399572,0.9571793321330512,0.0147983926839406,0.0312894122674132,0.454322126745627,0.0316888750666997,0.1359489188549583,0.0232382024025493,0.3456625190019309,0.4179491623404076,0.0122686354801299,1.0,0.9215655513104564,0.3574519492078356,0.3425515399517303,0.8461121179798278,0.0181402964889669,0.5348508106371657,0.0255239668827786,0.052269260646247,0.9951915553049452,0.0051802694592421,0.0602295685079267,0.0392661070671372,,0.0069812980203296,0.2040326286983509,0.4132596257774956,0.0719151171792976,CS(=O)(=O)N(SC(Cl)(Cl)C(F)(Cl)Cl)c1ccccc1,3,1.712775371,CS(=O)(=O)N(SC(Cl)(Cl)C(F)(Cl)Cl)c1ccccc1
2882,0.5734029241596301,0.7087126699882946,0.0414259981393139,0.3221489195775018,0.3943848581578325,0.0471633897729119,0.0085813409659939,0.0387207272170499,0.3488618871827331,0.4335017479265449,9.134120781371808e-05,1.0,0.6583267817980005,0.3593533044344416,0.156657713764131,0.9601411810875788,0.0118500928581839,0.4148094910600891,0.0375855318690396,0.1104256629305305,0.8568337015322806,0.0,0.0359163874883718,0.0580784370537536,0.0048356959214902,0.0,0.0348577329831368,0.4878635227001681,0.15232122724906,NCCOC(=O)C=CC(=O)OCCN,2,1.613837526,NCCOC(=O)C=CC(=O)OCCN
6151,0.5769663354920984,0.7312669392464074,0.0094182386824758,0.3005252998736883,0.4818712261156168,0.0,0.0118824554445005,6.257541731269304e-05,0.3253620622292326,0.3394772704213513,0.0766292744690516,1.0,0.4371958740091484,0.3565716041141478,0.1855266924257749,0.9467632773622836,0.0,0.5130792923282164,0.0085451051525655,0.0,0.7230987038060318,0.0188198835219952,0.0057632335601949,0.2215937910460813,0.0274887336643547,0.012091962873991,0.0177824782289434,0.5348787061880917,0.049310077401138,CCCCCCCCc1ccc(-c2ccc(C#N)cc2)cc1,2,2.122123497,CCCCCCCCc1ccc(-c2ccc(C#N)cc2)cc1
4105,0.5815931843808471,0.9374239778482004,0.0492012906035352,0.0302918233910153,0.4002970589036917,0.0234752073719448,0.1357580081563006,0.0050394769050991,0.3471855284101706,0.443267731741607,9.134120781371808e-05,0.8395122467706642,0.8005089169204729,0.3574276264876653,0.2211159270749577,0.8700041307951328,0.0124245731302425,0.5251954245824446,0.048163646486234,0.0265388823119662,0.9952010214750198,0.0094099417609976,0.0484559239415843,0.0554854058182344,0.0145070877644708,0.0060459814369954,0.1650822940138425,0.4852872224318083,0.3289587657920577,NP(N)(=O)Nc1ccccc1[N+](=O)[O-],2,1.895238529,NP(N)(=O)Nc1ccccc1[N+](=O)[O-]
6389,0.9965250118414716,0.9361868499038536,0.033832815376393,0.2750156080722612,0.5764366789189083,0.032587057488373,0.0115365559842471,0.0051008047451051,0.3253545328031795,0.4699548617128519,0.0398547317502462,1.0,0.6202509190938337,0.3572090457941171,0.2553305123422495,0.9498997323722834,0.0116527067245972,0.5154092763528334,0.0306962877821878,0.0741006156281792,0.9966198779486304,0.0491227261197836,0.0572126943010503,0.3606031376940963,0.1865062104974727,0.0211797700448468,0.0608763955311301,0.4131880339608357,0.2052186428970679,Cc1ccc(Nc2nc(Nc3ccc(C)cc3)c(N=Nc3ccccc3C(F)(F)F)c(C)c2C#N)cc1,2,2.155360333,Cc1ccc(Nc2nc(Nc3ccc(C)cc3)c(N=Nc3ccccc3C(F)(F)F)c(C)c2C#N)cc1
1978,0.4413981439291383,0.7487628929908781,0.0067578534808685,0.2833248071811208,0.377286383173412,0.0118621935246749,0.0114965158567729,0.0059087712177403,0.3491368520029053,0.3342729601341238,0.029998971518738,1.0,0.470311365606498,0.3568881056535782,0.2016463608222874,0.9482735807927246,0.0,0.5277468103549013,0.0061313553995079,0.0502281502322774,0.8556434302800431,0.0498346981699555,0.0058789470955125,0.1320749146948969,0.0768312661215753,0.0337031001483099,0.0348050406282994,0.4880211914470277,0.0,Cc1ccc2c(c1)C(=O)C(C)C2,3,1.408756386,Cc1ccc2c(c1)C(=O)C(C)C2
4132,0.5751445071585224,0.7434465970939783,0.0206061085928066,0.3387879775807086,0.3444451553734658,0.0109284999221816,0.0107168022227694,0.0051008047451051,0.3548218530329804,0.4016815212820985,9.134120781371808e-05,1.0,0.653662099173727,0.3573905273877653,0.2552057454956741,0.9507613925050428,0.0,0.4120830515596525,0.0186957849176559,0.0,0.855737731715898,0.0350128756908236,0.01928969711862,0.0676609755660857,0.0274166778706938,0.0146495638513971,0.034807353268939,0.488012434537001,0.2367964409375912,Nc1nc2ccccc2o1,2,2.349400576,Nc1nc2ccccc2o1
9542,0.5915516709367792,0.7048550198740896,0.0258674953977711,0.3189823403066438,0.3333441813002484,0.0,0.0035960432077899,0.0376702099317708,0.3416132945766609,0.2722973392099058,9.134120781371808e-05,1.0,0.6862172710684361,0.363955566650705,0.1382363282800223,0.983177144429423,0.0,0.5589754675889154,0.0234694060810689,0.0616637058756298,0.8588049472852741,0.0,0.0370424784770484,,,0.0,0.0349106698151243,0.4858448032905835,0.4849910529652173,CN(CCN(C)N=O)N=O,1,3.067888807,CN(CCN(C)N=O)N=O
3281,0.5747818941263858,0.7766152700458375,0.0334171301886419,0.2848174229383653,0.5922803515679975,0.0474487740986997,0.066341488173392,0.0287361555829932,0.3488900459042935,0.4273704709979356,0.0088237253238037,1.0,0.6977238914023609,0.3566260377593012,0.456875381759077,0.94718579403339,0.0290815225007395,0.5224584837670163,0.0303191393832725,0.0235634225427433,0.8561985179029572,0.1475776013965362,0.0853380962711413,0.2730389359345193,0.6798586675917838,0.0483799002203929,0.204063418478951,0.4879707668405806,0.068316688174455,O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)C1c1ccc2cccc(N3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)c2n1,3,1.841339445,O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)C1c1ccc2cccc(N3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)c2n1
11523,0.5815798126702807,0.740092238613756,0.0353886656505473,0.3374483587988508,0.3572010455893621,0.0248148841216949,0.0107022201667622,0.0102015890562109,0.3473402041269312,0.4359617564346976,9.134120781371808e-05,1.0,0.7269286170951027,0.3574074634512695,0.2409315165069123,0.9508800488165764,0.0048868076169572,0.5244993936136265,0.0321079003609848,0.0530777646239325,0.9952008265304988,0.0154168328399009,0.0296474890238665,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.0349593679279329,0.485287401335448,0.213897827352887,Nc1cc([N+](=O)[O-])ccc1O,2,1.807661848,Nc1cc([N+](=O)[O-])ccc1O
10019,0.5747151764184311,0.7662091080775909,0.0299768403966824,0.3165642503400822,0.4166929666944526,0.0479161820785105,0.0111030298336703,0.028782625328681,0.3526412419113567,0.444629761649583,0.0103079165089854,1.0,0.6435520886604383,0.3570713170392803,0.2160558148693118,0.9492636285172312,0.0,0.3952669399648224,0.0271977873960596,0.050673107861276,0.8558422200650012,0.0433411335447726,0.0317577974021211,0.0897865352389918,0.088255949006193,0.0130391428036831,0.0348337014137178,0.4879641814960261,0.0836842935664429,Cc1ncc2coc(OCCO)c2c1O,2,1.978141075,Cc1ncc2coc(OCCO)c2c1O
5320,0.5961298333405087,0.7636173237331786,0.0235634117856647,0.3181459501909897,0.5070874934753906,0.0244962839219488,0.0110819466398957,0.0206616962840889,0.349128849486447,0.405801271994233,0.039656327758634,1.0,0.5815738075844644,0.3572498459142344,0.2166572959551653,0.9499978548927644,0.0058633814946676,0.4312762197379349,0.0213789263842244,0.0800801536032634,0.8556575581346991,0.0514976657622134,0.0335772295926096,0.2327663634923125,0.0752348684251875,0.0297048208892991,0.0348064538195612,0.4880121926273087,0.163932779350871,CCCn1c(C)c/c(=N\C(=O)c2ccccc2O)n1-c1ccccc1,2,2.508,CCCn1c(C)cc(=NC(=O)c2ccccc2O)n1-c1ccccc1
7604,0.4423070207256443,0.9402358334935114,0.0104119242265286,0.239995338661654,0.4938355102113118,0.0235816948864559,0.0109671213235797,0.013284044807376,0.3490063621174946,0.3959376830768283,0.0978045206639859,1.0,0.4515793522485675,0.3574253174525349,0.144966829979291,0.9509201497750966,0.0,0.4059506841540707,0.0094466694204486,0.0,0.8565215818823346,0.0433160271801531,0.0119230267544592,0.2156416008826743,0.0692066715822917,0.0275809340492157,0.0348406600157819,0.4879503429735111,0.0,COC(=O)[C@]1(C)CCC[C@]2(C)[C@H]3CCC(C(C)C)=CC3=CC[C@@H]12,2,1.8013831269999998,COC(=O)C1(C)CCCC2(C)C3CCC(C(C)C)=CC3=CCC12
8636,0.5735996676241684,0.9349722216283312,0.0151744888061917,0.2696070820489513,0.3804338412754929,0.0235816948864559,0.0091191810918027,0.0249908679939226,0.3470316356147151,0.4120244050534061,0.0491308074672149,1.0,0.5366673523882028,0.3588628834365595,0.1218455519783317,0.9578426443568114,0.0,0.4158152299041473,0.0137677125051633,0.0772441504729793,0.8565235606065187,0.0,0.0187042409089072,0.0177260087169334,0.0145070877644708,0.0,0.0348392804081164,0.4879542695559318,0.0932369649619746,C=C(C)C(=O)OCCNC(C)(C)C,2,2.121670033,C=C(C)C(=O)OCCNC(C)(C)C
3729,0.4413916197914755,0.7042760176328832,0.0067578534808685,0.2848489305864695,0.2677615743295912,0.0118621935246749,0.007000579010079,0.0064171610508044,0.3418099960908245,0.3162917635456198,0.0394734512273189,1.0,0.4549299252087643,0.3609267311160547,0.1050752565993124,0.9679275607180026,0.0,0.5333017558514572,0.0061313553995079,0.0258894014028364,0.8546099139514355,0.0,0.0056167300665549,0.0307370380080616,,0.0,0.034804942567393,0.4880212861424976,0.0,CCCC(C)C=O,2,1.495548674,CCCC(C)C=O
6770,0.5740890423595408,0.9376477050340858,0.0515291276549416,0.0296321295546702,0.5357931638897359,0.0709519407058129,0.1357932738013386,0.0588693608031811,0.3472190073411538,0.4292592161427966,0.0938093718260257,0.8178460564833447,0.6207410064492497,0.3572467406226312,0.1652323061669043,0.8681956076303857,0.0313836254362008,0.5122986411368244,0.0502756775201594,0.0286317194552897,0.8559075784937268,0.0311965141988987,0.0559057214756596,0.1998629914629381,0.0395265507417864,0.0268504205121292,0.165082193643748,0.4878933209797768,0.0816368248154065,NCCCCC(OP(=O)(O)CCCCc1ccccc1)C(=O)N1CCCC1C(=O)O,3,1.768861973,NCCCCC(OP(=O)(O)CCCCc1ccccc1)C(=O)N1CCCC1C(=O)O
3375,0.4394214992457219,0.5230539225492457,0.008008867950672,0.3184431930201991,0.2654883583347613,0.0126340903972739,0.0087225743241764,0.0119034857091006,0.3524256089843601,0.2634323175615861,0.0292568759261472,1.0,0.4549299252087643,0.3592615283363521,0.1050752565993124,0.959883227509536,0.0,0.6634280141496447,0.0072663924857671,0.0,0.7110143303819757,0.0,0.0056505834416551,,,0.0,0.0347352966749652,0.4883123055548891,0.0,CCCC=CCO,2,1.4566306080000002,CCCC=CCO
2584,0.574802159964716,0.9389918323081418,0.0038480571666105,0.0249018049897065,0.3710603102637412,0.0,0.6409672261572104,0.0653062206258755,0.3524415397288256,0.3456312707769885,0.0192265045274793,1.0,0.5202608776702977,0.3637767299677114,0.1059643339040513,0.4910306628523743,0.0084951808050683,0.5134861220101656,0.0034913166071011,0.0,0.7125486662727292,0.0,0.0272451657278999,,,0.0,0.1399212541760075,0.5355983068402955,0.3108921726867846,CC[Si](N(C)C)(N(C)C)N(C)C,2,2.245,CC[Si](N(C)C)(N(C)C)N(C)C
4655,0.4422541489520886,0.7531678227572413,0.0147667214315406,0.1172678293479345,0.4684974377389922,0.0244962839219488,0.1356452662877477,0.0170744426346019,0.3473394513564037,0.4080493610928562,0.0275291355380874,1.0,0.5480501300693064,0.356627714462126,0.2423374430069404,0.8493719125604818,0.0059250464290919,0.579289597523351,0.0224852283543758,0.0229672035916127,0.8556545690252373,0.0544480382983655,0.0178004635213984,0.2667148380247788,0.1032161097310001,0.0334963092247097,0.1745016974801534,0.4879529109821854,0.0,CC(SCC(=O)O)c1ccc2c(c1)Cc1ccccc1-2,2,2.17400407,CC(SCC(=O)O)c1ccc2c(c1)Cc1ccccc1-2
9441,0.5762406031154719,0.7520517219040751,0.1227181852372374,0.2586133431954973,0.5635263766867805,0.1348301256812303,0.0084539746067984,0.1086016693306943,0.3468393572201602,0.4676804635642891,0.081895360742149,1.0,0.7086692507365845,0.3594230963371469,0.1925578716564809,0.9607232377886082,0.0905872462757046,0.4322628058844511,0.1113413911388084,0.0271096853185327,0.8569161918254671,0.0514460123917583,0.1092755465029168,0.1056387496720722,0.3020244923943426,0.0224586854377808,0.0349079957998924,0.4878631329317074,0.173032893547845,NC(=O)OCC(O)C(O)C(N)C(=O)NC(C(=O)O)C1OC(n2cc(CO)c(=O)[nH]c2=O)C(O)C1O,3,1.705314739,NC(=O)OCC(O)C(O)C(N)C(=O)NC(C(=O)O)C1OC(n2cc(CO)c(=O)[nH]c2=O)C(O)C1O
11348,0.5758694706410294,0.9389191071579084,0.0182149290366,0.2643335509811215,0.4855986142951305,0.0126340903972739,0.0660679991015849,0.0153011462240094,0.3545012917225713,0.3581766554204947,0.0083561779174827,1.0,0.6471864277570033,0.3569157197264017,0.3009091991427891,0.9482985391792004,0.0055595223406923,0.5350701196265368,0.0165262836515148,0.1468424696435906,0.7153951112052052,0.0264642669281743,0.0311058009617496,0.2327626945929582,0.0513482606910341,0.0162807416861888,0.2040105795615505,0.4883120959012496,0.1142028010926473,OC(c1ccc(Cl)cc1)(c1cncnc1)c1ccccc1Cl,2,2.122152942,OC(c1ccc(Cl)cc1)(c1cncnc1)c1ccccc1Cl
9906,0.5760685232466993,0.7117595070787892,0.0256062075654704,0.1174198991737206,0.3554031574933864,0.0238309007783555,0.1356887097847265,0.0287671796503276,0.3473645344707379,0.4857935377579466,9.134120781371808e-05,1.0,0.8019461778667772,0.3637744256208458,0.2344355441743497,0.8489163434102721,0.006048062309157,0.5456553896505569,0.0414073023113808,0.0755020112224139,0.8568365572743413,0.0063445084526332,0.0377179995378616,0.0258710025613917,0.0048356959214902,0.0577145853858713,0.1745106164932109,0.4876758871610221,0.2098686235410534,NC(=O)ON=C1CSCCS1,1,3.567896889,NC(=O)ON=C1CSCCS1
9513,0.5741538849290386,0.7356812320299508,0.0147983926839406,0.3144734686912044,0.3014242434805936,0.0237243870493498,0.0058566154506317,0.0240831662758099,0.3489039719427137,0.3595357767783049,0.0190403006249754,1.0,0.658362055985982,0.3619772360606221,0.1841216366378285,0.972849035107044,0.0,0.5199482018668424,0.0134264830013828,0.0870109227085382,0.8558411141329576,0.0253780338105329,0.0184024666925605,0.0365114503477506,0.0072535438822354,0.0221018641813412,0.0348149340400597,0.4879716182698971,0.1612340978803841,CN1C(=O)CCC1=O,3,1.275372789,CN1C(=O)CCC1=O
4312,0.4399140793184302,0.7400662488850658,0.00365407074566,0.2270819757180033,0.4624834535118363,0.011719501361781,0.2091794500105265,0.0121294814454369,0.352432206052461,0.3329035109319264,0.0674293429467405,1.0,0.5735355755646836,0.3572437279213806,0.1926370263789853,0.9497618260113726,0.0,0.5008231085806087,0.0033153140209407,0.0233178474462912,0.853359233487795,0.0154168328399009,0.0241979365077503,0.1773727289325881,0.0507696226110355,0.0052359735152472,0.5908965432444515,0.4882403734221198,0.0,CCCCC(CC)COC(CBr)c1ccc(Cl)c(Cl)c1,1,3.184315447,CCCCC(CC)COC(CBr)c1ccc(Cl)c(Cl)c1
1667,0.5753814297781268,0.7521296805940862,0.0169599556602466,0.1188466783328635,0.5217461074016468,0.0126340903972739,0.1356458367843829,0.0731601803280408,0.3526652319479456,0.3536168813640546,0.0240132426254404,1.0,0.6436352024828494,0.3574480517608556,0.2086127218582672,0.8492519412746621,0.0,0.5044071180471073,0.0244751351448429,0.2203165530684883,0.7168722219825447,0.0475342335601201,0.0477378748221037,0.2105379551480677,0.0628104440521866,0.0284354366031594,0.204001791098776,0.4883119648949265,0.2032801504780849,OCCN1CCN(CCCN2c3ccccc3Sc3cc(Cl)cnc32)CC1,2,2.789854265,OCCN1CCN(CCCN2c3ccccc3Sc3cc(Cl)cnc32)CC1
4453,0.5741699184994047,0.9388576848193187,0.0115837605653318,0.2584819398663008,0.3740345873745396,0.0,0.0075490730294117,0.029446246902065,0.3538288404154227,0.2469719044415837,0.0851681925863959,1.0,0.4544039847809648,0.3604452630567483,0.0948263284200892,0.9659416113026283,0.0,0.5290329611256801,0.0105098687164382,0.074894490953243,0.7136820629831576,0.0219780219780219,0.0126531884991083,0.0258174941318504,,0.0070247956250888,0.0175132927871183,0.5355518341884157,0.1984773153011102,CN1C(C)(C)CC(N)CC1(C)C,2,2.315814813,CN1C(C)(C)CC(N)CC1(C)C
6104,0.442271758899299,0.7260550998419815,0.0104119242265286,0.2604445960225686,0.4031644292272408,0.0235816948864559,0.008326269314609,0.0122672651412479,0.3473642442542884,0.3916552535401446,0.0856362067713114,1.0,0.4758212299714663,0.3598099835301933,0.1341610678718666,0.9625708250144466,0.0,0.4115926221784304,0.0094466694204486,0.0302896683678868,0.8565463711758083,0.0230495558237507,0.0122425798507625,0.1477733510970381,0.0349164124699611,0.0329475138259644,0.0348393078454162,0.4879543317327256,0.0,CC(=O)OC1CCC2CCCCC2C1,3,1.496948676,CC(=O)OC1CCC2CCCCC2C1
11747,0.5742379428034516,0.7265072939228987,0.0080405392030721,0.3006274343955343,0.3933191833973607,0.0118621935246749,0.0084816833886034,0.0252360728332269,0.3417649828758705,0.3290097731733041,0.0664126991678798,1.0,0.4811875979655272,0.3595032406345768,0.1128944328485956,0.9610843042093878,0.0,0.4886323439644289,0.0072951276018749,0.0897532407609915,0.8556506522985994,0.0,0.0123190337729007,0.0274336764861999,,0.0,0.034805130662341,0.4880208291059325,0.0882816537882296,C=CCCCCCCCC(=O)N(C)C,2,2.554812819,C=CCCCCCCCC(=O)N(C)C
9296,0.3452077165800689,0.7588906776725833,0.0,0.1125583365687369,0.3231408496352788,0.0,0.1358742896769079,6.257541731269304e-05,0.3542559809307478,0.3719307388200394,9.134120781371808e-05,1.0,0.5424957256426494,0.3593596559443491,0.6282443051035795,0.8450388004780768,0.0,0.6477214455998892,0.0101434959860634,0.0,0.6040477974172931,0.0414421556739368,0.0295987971123238,,0.0615483608011545,0.0755661303524993,0.2040282009581456,0.7889232702478444,0.0,Clc1sc(Cl)c(Cl)c1Cl,1,3.501104275,Clc1sc(Cl)c(Cl)c1Cl
9440,0.5740526693372321,0.7272610167210375,0.0080405392030721,0.1184840322441981,0.4331360122907032,0.0118621935246749,0.1356451889753479,0.0235440542921725,0.3491347292572025,0.3619826781894293,0.0479622861404309,1.0,0.5525250948212526,0.357276384512987,0.1670949396568647,0.849384095061161,0.0,0.508945533827277,0.0163826080709757,0.0824307759847173,0.8556498008106848,0.0063445084526332,0.0197146873115136,0.088790338627637,0.0048356959214902,0.0069812980203296,0.1745016972268465,0.4880208310691517,0.079374534557297,CCCN(CCC)C(=O)SCc1ccccc1,2,2.140285248,CCCN(CCC)C(=O)SCc1ccccc1
8795,0.1391996351921898,0.7107023486984454,0.0,0.3148492360490593,0.3198848875664945,0.0,0.0109447367827011,6.257541731269304e-05,0.3527105894430303,0.282034791587396,0.0292568759261472,1.0,0.3839263861580276,0.3572464031049816,0.1624618733913121,0.9500461065408232,0.0,0.600836838171037,0.0,0.0,0.5753052080479892,0.0063445084526332,0.0,0.0573864152797742,,0.0069812980203296,0.0027069292618255,0.7858134300578492,0.0,CCCc1ccccc1,3,1.298849463,CCCc1ccccc1
2518,0.4422701438141116,0.7093140533267404,0.0104119242265286,0.279780806105063,0.3558880310832987,0.0235816948864559,0.0082513890857622,0.0122672651412479,0.3417199637229113,0.4123196570759723,0.0564706720529779,1.0,0.5029106667852993,0.359665288304312,0.148342058893563,0.9617395468601828,0.0,0.415630151215319,0.0094466694204486,0.0265811120099755,0.8565483523085109,0.0063445084526332,0.0123708585076084,0.0664144256040311,0.0072535438822354,0.0222143542724669,0.0348392768670675,0.4879543925072032,0.0,C=CC(=O)OC1CCCCC1,3,1.246,C=CC(=O)OC1CCCCC1
9632,0.573255426165179,0.9378587562800464,0.024367069815317,0.015723295314772,0.3830417146224131,0.0342466541008474,0.1437060892543941,0.0252071249670356,0.3472795924357366,0.3782885055469573,0.0205244918101572,0.893697677701701,0.7622530574773535,0.3637467137474644,0.1806984901799966,0.8235006168546549,0.0115147048904535,0.5302364399365427,0.0462455774860364,0.0,0.8556650147662436,0.0,0.0438705241877836,0.0132441881906793,,0.0,0.1749161491019046,0.4880020969147427,0.0813375155754387,CCOP(=S)(OCC)SCC(N)=O,0,4.386124258,CCOP(=S)(OCC)SCC(N)=O
11304,0.9967453678256496,0.9576754252808072,0.0,0.2444632519966252,0.3377224023581975,0.0543117624806218,0.0662855799102375,0.0171820120098084,0.3524367042192001,0.5347253867776569,0.0250805475543726,1.0,0.6975044420971118,0.3626479673685897,0.3634842050956424,0.975907889918094,0.0168095336714076,0.6811506010351651,0.0,0.0,0.996809159528094,0.0,0.0389190346141061,,,0.0,0.2040149810802106,0.4130755287092961,0.0,FC(F)(F)C(F)(F)C(Cl)Cl,3,1.432299973,FC(F)(F)C(F)(F)C(Cl)Cl
3059,0.4399112457440874,0.5121850546890868,0.00365407074566,0.3035504006076879,0.3794758796189357,0.011719501361781,0.0067185330915217,0.0134201716986649,0.3524254231376642,0.2358615954400266,0.0963203294788042,1.0,0.4086643104243463,0.3613894631153477,0.0876402889118182,0.97028474621507,0.0,0.4929962926565679,0.0033153140209407,0.0578070073658518,0.8532391185443852,0.0,0.0066148524559955,,,0.0,0.0347525476195501,0.4882404198365895,0.0,CCCCCCOCCCCCC,3,1.270260333,CCCCCCOCCCCCC
2632,0.5752085419477895,0.9423337098965152,0.0394307092381084,0.0312145025370124,0.49264254489539,0.0453228064925242,0.1359440568437511,0.0362202861747339,0.3467922397799844,0.4462456017785159,0.0073150520623366,1.0,0.8311474517338874,0.3585222145425769,0.3118154639497603,0.8448895554591108,0.0215288199674401,0.5312379766749225,0.0489287189526049,0.0579415382563476,0.8557269369917158,0.0534002225994586,0.0639338958354416,0.0991653507553155,0.1194087072819421,0.0678536523611958,0.2040017963311911,0.4879309058512676,0.167691772045273,CN1C(C(=O)Nc2ccccn2)=C(O)c2sc(Cl)cc2S1(=O)=O,0,4.812,CN1C(C(=O)Nc2ccccn2)=C(O)c2sc(Cl)cc2S1(=O)=O
7519,0.5732483091449156,0.9365984214127728,0.0779271165304142,0.2593564696725589,0.5783400687345118,0.1221960352839564,0.0121334345884255,0.0738806590972399,0.3471707316564622,0.4206926196522761,0.1024303056881833,1.0,0.6100198358671126,0.3564231476260037,0.2216301734016588,0.9458796428661268,0.0877354470199795,0.514737746703877,0.070702753183312,0.1837164371171726,0.8560916802938543,0.0744485462243648,0.0667922699929945,0.2895463201683624,0.5191533050630507,0.0268729609250677,0.0348603877126372,0.487971464773505,0.0297517540204246,CC(=O)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(O)cccc1C3=O,0,4.348811766,CC(=O)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(O)cccc1C3=O
7496,0.5740449231981757,0.7459965527116617,0.0116946099487321,0.312523915648692,0.4967378742653272,0.0235816948864559,0.0112444869902491,0.0373888038325556,0.3491345664557133,0.3613704635978045,0.0394734512273189,1.0,0.5094380658280452,0.3572033700569497,0.1767962093163322,0.9497813122022212,0.0,0.3824920526521463,0.0106104416228156,0.0567212543406513,0.8556577722765789,0.0157544502136308,0.0197139080297954,0.2138565367437776,0.0391923478606474,0.0130272794573251,0.0348068235848291,0.4880103674974854,0.0549729332277811,CCN(CC)CCOc1ccccc1C(=O)CCc1ccccc1,2,2.657573922,CCN(CC)CCOc1ccccc1C(=O)CCc1ccccc1
8864,0.4394213914997045,0.7069564899053741,0.008008867950672,0.3172235313903518,0.238286411496581,0.0126340903972739,0.009216906342582,0.0119034857091006,0.3473440797742155,0.2486679099124309,0.0197823962175663,1.0,0.4669148854654289,0.358783638686662,0.1070075998095087,0.9575606875356524,0.0,0.6249670145682122,0.0072663924857671,0.0289035036829259,0.711013830762715,0.0,0.0056014002084211,0.0182557251738753,,0.0,0.0347352939133831,0.4883123146175738,0.0,C=C(C)CCO,3,1.199575716,C=C(C)CCO
4841,0.5750026879560195,0.9395567863829104,0.0467982343276786,0.2578001975597588,0.6144400451551809,0.0599401723330797,0.0120716364015566,0.0934789806806165,0.3488954621264449,0.4145565496039867,0.1205450310792048,1.0,0.5902105128859829,0.3564205143458541,0.1998774704341617,0.9460351945377112,0.0411552836395991,0.5079026006758627,0.04245972593883,0.2383706959849643,0.8560726691604902,0.1668744273164301,0.0667078136620505,0.4901804893119758,0.2784630080894795,0.0808447055238959,0.0348351129324401,0.4879708299374027,0.1500451900702308,CC(C)C1(NC(=O)C2CC3c4cccc5[nH]cc(c45)CC3N(C)C2)OC2(O)C3CCCN3C(=O)C(Cc3ccccc3)N2C1=O,2,2.364471845,CC(C)C1(NC(=O)C2CC3c4cccc5[nH]cc(c45)CC3N(C)C2)OC2(O)C3CCCN3C(=O)C(Cc3ccccc3)N2C1=O
1378,0.5742382145025406,0.7456975899474538,0.0080405392030721,0.2841087542037382,0.4477061975141616,0.0118621935246749,0.011443892736287,0.0252360728332269,0.3490704067509175,0.3559225143386317,0.0088237253238037,1.0,0.5125779396899789,0.3569817468147525,0.2086995736623086,0.9487465274968592,0.0,0.4902409413788267,0.0072951276018749,0.0616637058756298,0.8556527658242842,0.0103605389184842,0.0124575281082206,0.1842186715196876,0.0615483608011545,0.0139625960406593,0.0348051426258842,0.488020797170697,0.0691936146957063,CN(C)C(=O)C(c1ccccc1)c1ccccc1,2,2.440705881,CN(C)C(=O)C(c1ccccc1)c1ccccc1
8832,0.4401406841620847,0.9349715266879371,0.0086145806528236,0.2704630965775971,0.3206682372007124,0.023439002723562,0.0067814373297191,0.025252598480825,0.3534128312851327,0.3237487627807228,0.0480128361232578,1.0,0.4928210976876827,0.3610912519305426,0.1117964503739083,0.968721328718353,0.0,0.4951806391266016,0.0078159515813293,0.0,0.8536923467174107,0.0190335253578997,0.0126302087317398,0.0258174941318504,,0.0052359735152472,0.0347632968290517,0.4881905372679094,0.0,CC(C)(C)OCC1CO1,2,1.7745203019999998,CC(C)(C)OCC1CO1
7725,0.4424279679403105,0.9586376895809222,0.0239276311882657,0.2378778481202173,0.5297443795375163,0.0473060819358058,0.010556829359399,0.0234512669090392,0.3468418036324489,0.3940375141471655,0.1257604123834075,1.0,0.4911720389649589,0.3578743064140147,0.160901249203086,0.9530690261277416,0.0055595223406923,0.4224610713304436,0.0217093802194644,0.0820684711735597,0.8567529437393199,0.0967496169896781,0.0238171663553252,0.2568007202294419,0.1139752147527293,0.075881453880735,0.0348500488324458,0.4879005574778067,0.0,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,3,1.78100548,CC(=O)OC1(C(C)=O)CCC2C3CC(C)C4=CC(=O)CCC4(C)C3CCC21C
6582,0.576605801826197,0.755391529779527,0.0167184623606959,0.2760869379315096,0.4155351293277727,0.0128832962891735,0.0100763780292205,0.0101084079204228,0.3490390232747213,0.4268289045675626,0.0664126991678798,1.0,0.5540019670585651,0.3580187293012642,0.1662687204837686,0.9539492165266004,0.0,0.5351538318528386,0.0151685494154199,0.0524282837148027,0.8556816323296265,0.0226520656457604,0.0187771697410296,0.1363448055903703,0.0426752498792811,0.0262701219176141,0.0348092292088804,0.4876810131245913,0.0885594400280603,Cc1cc(C2CCCCC2)n(O)c(=O)c1,2,1.945474871,Cc1cc(C2CCCCC2)n(O)c(=O)c1
2266,0.9956564008644724,0.9379993953842576,0.0437538351907203,0.2603891076201193,0.4699742092745919,0.0581684344319301,0.0110292721980479,0.0242727063985627,0.3472294622538076,0.4179833019691857,0.0267459182733686,1.0,0.756153344013331,0.3571831146147614,0.2595403074318064,0.9496938350226964,0.0350438164651972,0.3937265405916159,0.039697562902965,0.0524282837148027,0.9951929000645204,0.0646190401766794,0.0493516687627837,0.1383335653980118,0.1023021666485004,0.0235344615015765,0.060828782585201,0.4132595032645632,0.1796953391316725,NC(=O)[C@@H]1C[C@]2(NC(=O)NC2=O)c2cc(F)ccc2O1,2,2.144927415,NC(=O)C1CC2(NC(=O)NC2=O)c2cc(F)ccc2O1
2464,0.5745208856024828,0.7057905457210145,0.0038480571666105,0.3134624849045704,0.371413791999727,0.0,0.0038412891777155,0.0759914483389223,0.3529496835273438,0.2343715884113843,9.134120781371808e-05,1.0,0.4834678753255075,0.3637431556714666,0.0948573660247206,0.98252871374206,0.0,0.5308048234531616,0.0034913166071011,0.1717903167317382,0.7121913538593213,0.0125062767852494,0.0208782954875427,,,0.0108827665865919,0.0175393116508308,0.5355016878733866,0.327495953824032,CN(C)CCN1CCN(C)CC1,2,2.132,CN(C)CCN1CCN(C)CC1
4644,0.4433812642214398,0.7509472506670865,0.0379936261604544,0.3221208207061483,0.4813880915457048,0.0826072781840428,0.0113422673732122,0.0375572973639575,0.3469880986580723,0.452769520841923,0.0103079165089854,1.0,0.5925394415413973,0.3569108574049818,0.260513532820065,0.9483439062393552,0.0237001857163678,0.4164181174017944,0.0344713636608537,0.0243809785274503,0.8577195780611511,0.0465303918803197,0.0432882608793508,0.1547183737015038,0.1085394840919453,0.0161831913025351,0.034895538830069,0.487821301646159,0.0,C=C(C)C(=O)OCCOC(=O)c1ccc2c(c1)C(=O)OC2=O,2,1.939168252,C=C(C)C(=O)OCCOC(=O)c1ccc2c(c1)C(=O)OC2=O
13220,0.4431157952548132,0.9678420992251784,0.0478592212830816,0.2301763094629122,0.5590239564783338,0.1068181777802038,0.010056637023713,0.0731991881113546,0.3468282116003369,0.4038511023412238,0.1336392506529743,1.0,0.5518710857361043,0.3582684024145054,0.1705787832012255,0.954995853869276,0.0584528437347254,0.410595541314218,0.0434223523284423,0.116758406506497,0.8572693852383896,0.2293855024790939,0.0564891248699475,0.1762811965332452,0.1548230719241138,0.144823275664944,0.0348898834681221,0.4878634940678791,0.0,CC(=O)OC[C@]12C[C@H](OC(=O)CC(C)C)C(C)=CC1OC1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@]12CO2,0,5.238,CC(=O)OCC12CC(OC(=O)CC(C)C)C(C)=CC1OC1C(O)C(OC(C)=O)C2(C)C12CO2
10238,0.5747596472070595,0.7648657879647126,0.0075337991646707,0.1187076805776931,0.4881898069812808,0.0,0.1356641954527961,0.0415329865189528,0.3524256214468043,0.3415066128926668,0.0563790003980231,1.0,0.5127262212172977,0.3564205379329913,0.1775833316797629,0.8490500770985877,0.0,0.5410086025676111,0.0159228462132504,0.1557600402414765,0.7121002722317157,0.0624742252970082,0.0206265496152158,0.3067648455190534,0.1399420668643643,0.0350301541738724,0.1745026086741211,0.535411197074667,0.1230214028140993,CCCN1CC(CSC)CC2c3cccc4[nH]cc(c34)CC21,0,4.573338602,CCCN1CC(CSC)CC2c3cccc4[nH]cc(c34)CC21
4999,0.5743540630162569,0.7500462477616815,0.0233892198974643,0.1176500226795754,0.5337368765486689,0.0471633897729119,0.135645638807569,0.0578599432166411,0.3472243725593358,0.4148781170513458,0.0342852989862894,1.0,0.621054053357824,0.357235492450406,0.2071303710972735,0.8493027660159121,0.0119837555257806,0.375068982114206,0.0303083637147321,0.1089696582966836,0.8566431845521547,0.0211222255038805,0.0456907481542601,0.2827177898981612,0.14004901583516,0.012091962873991,0.1745017030277469,0.4879080395318402,0.0916341446552811,COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1,2,2.869364796,COc1ccc(C2Sc3ccccc3N(CCN(C)C)C(=O)C2OC(C)=O)cc1
6427,0.574767292533785,0.9378960862042548,0.0140659949721886,0.0244088240888589,0.4080734838567964,0.0447703680570803,0.1391437905038046,0.051756629048247,0.3515593589078971,0.4589104701121071,0.0205244918101572,0.8674119432483941,0.6367734469188282,0.3637467135783651,0.1198512987664014,0.8419629089244313,0.0067472271147498,0.5164525709443222,0.0253731075232125,0.0,0.8545976972043233,0.0,0.0397160766487113,,,0.0,0.1745771079996769,0.4881260213653643,0.0876959152070962,CCOP(=O)(OCC)SCC[N+](C)(C)C,0,6.178347128,CCOP(=O)(OCC)SCC[N+](C)(C)C
7665,0.4399129795006338,0.9679448848640112,0.00365407074566,0.2260463705694242,0.433416749898494,0.011719501361781,0.0663732226655968,0.0276551502522427,0.3540617525605824,0.3733966212389495,0.0208701100938252,1.0,0.6829831089276884,0.358874791671577,0.3862883959044365,0.957247994014478,0.0139772912511046,0.4944704885462068,0.0033153140209407,0.0517788028056728,0.8532398222945816,0.2057396810238975,0.0417920836296838,0.0466574788514509,0.0479013483916122,0.1365000581180736,0.2040473310406819,0.488240408156118,0.0,ClC1=C(Cl)C2(Cl)[C@H]3COC[C@H]3C1(Cl)C2(Cl)Cl,3,1.3590306280000002,ClC1=C(Cl)C2(Cl)C3COCC3C1(Cl)C2(Cl)Cl
9494,0.5745237194871631,0.7540829491044522,0.0337892674043429,0.3102583471552608,0.5622949328127469,0.0480779788084048,0.0113145769667314,0.0803157976509834,0.34887956289387,0.4637609255197484,0.038731355634728,1.0,0.5888925700744249,0.3571586396937422,0.1829963512510331,0.9496367246428732,0.006048062309157,0.4287637249297742,0.0306567769975395,0.224760785016469,0.8565872630279838,0.0345031197903245,0.052928940496554,0.3582585254197807,0.1020647597103434,0.0221647215388346,0.0348463196240209,0.4879096271890953,0.1606781516870749,CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCN(CCO)CC1)c1ccccc1CC2,1,3.501610646,CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCN(CCO)CC1)c1ccccc1CC2
10009,0.5755019614611576,0.7116947536135847,0.0096557730754765,0.1184675447582765,0.3885707565769456,0.0,0.1356451464224581,0.0243339436200346,0.6513025594513465,0.2884013762357111,0.0474637397507181,1.0,0.5443258606811947,0.3604734405986893,0.1465704523400473,0.8493950451091047,0.0,0.5394094544241277,0.0178480989924749,0.0537990565294276,0.7164345151848827,0.0126890169052664,0.0200559413492063,0.0780688296438791,0.0048356959214902,0.0371161961413167,0.1745016950764787,0.5353030318457366,0.1940330486639568,C1CCC(CNC2=NCCS2)CC1,1,3.598429356,C1CCC(CNC2=NCCS2)CC1
10233,0.5735999601565964,0.712449144030403,0.0127714325303351,0.3303851885019481,0.4137412801008328,0.0126340903972739,0.0110417007648354,0.0052246875684245,0.354819154187776,0.3412715824514603,0.0097486974477096,1.0,0.5343455515484724,0.3572731121125674,0.2202589987300577,0.9501837145038216,0.0,0.6004405434239168,0.0115874355704818,0.0535126528546587,0.7121840757764059,0.0188507852378826,0.0126318468659356,0.1351446875481033,0.011514283189158,0.0130272794573251,0.0347354025434592,0.4883121477062316,0.0851468816232676,Oc1ccc(NCc2ccccc2)cc1,1,2.697344878,Oc1ccc(NCc2ccccc2)cc1
10394,0.576630453301042,0.7635017128405237,0.0277202636631762,0.3451656382744101,0.3579782619818704,0.0,0.0076613270867331,0.0092962008399518,0.3488746929035781,0.4512158415111183,9.134120781371808e-05,1.0,0.694503746222529,0.3600640711748581,0.1855726744186047,0.963994708207362,0.0056475573249734,0.4750149244807596,0.0251504103733768,0.0882025881875961,0.8559096721540334,0.0199388664451215,0.0311754508984162,0.0268512759476997,0.0217606316467063,0.0031415841091483,0.0348155235753825,0.4879707586339573,0.3351923235798671,Cn1c(N)cc(=O)n(C)c1=O,3,1.491801369,Cn1c(N)cc(=O)n(C)c1=O
5602,0.5755119599154719,0.7371755098948927,0.0256062075654704,0.2896198887222777,0.3906769063488692,0.0235816948864559,0.0109384629265535,0.0121212813937798,0.3491658778751581,0.4367183033903621,0.0090982735100735,1.0,0.6626339669390842,0.3572470775956981,0.2488950937149207,0.9500404019198956,0.0060587090966886,0.4313019993697768,0.0232323413731793,0.024338748829441,0.8556814046046384,0.030314649776419,0.0249821165028506,0.0867280762356331,0.0512502846513989,0.0155022777821264,0.0348073224305046,0.4880088369795643,0.1798699092068222,NC1=NC(=O)C(c2ccccc2)O1,1,2.606457791,NC1=NC(=O)C(c2ccccc2)O1
1677,0.5736065628035256,0.7298551360387138,0.0115204180605316,0.3061365796431265,0.3985077479845476,0.0118621935246749,0.0109116709088479,0.0126500513786984,0.3491546754382814,0.362173504095889,0.038731355634728,1.0,0.5163128600218585,0.3572657827102929,0.1622586726033041,0.9501224663405532,0.0,0.5562841729964574,0.0104523984842226,0.0529704682847307,0.855646391689503,0.0051802694592421,0.0124903458813495,0.0848723408583708,0.0145070877644708,0.0069812980203296,0.0348051306378071,0.4880208353422937,0.0888326335247592,CCCCCNC(=O)c1ccccc1,2,1.648187485,CCCCCNC(=O)c1ccccc1
7148,0.5746716683863624,0.9361497554416948,0.002565371444407,0.237327372606862,0.4932573764996931,0.0,0.0665652959620931,0.0233612762728131,0.353098301520485,0.3634822482715136,0.0147856943966936,1.0,0.6538220533659572,0.3574481143358337,0.3111425565080118,0.9509292534867674,0.0098844765729042,0.4895350105689548,0.0023275444047341,0.1509709070569607,0.7139592993858954,0.057318214470613,0.0436891975224955,0.2024633397636934,0.034429473411938,0.0309414675288811,0.2040426493669909,0.5355292054019213,0.1231177363456521,Clc1ccc(N2CCN(c3ccc(Cl)cc3)C2C(Cl)(Cl)Cl)cc1,3,1.61333215,Clc1ccc(N2CCN(c3ccc(Cl)cc3)C2C(Cl)(Cl)Cl)cc1
10507,0.5815760900532572,0.9378686103567804,0.0280409350937271,0.0212422718288245,0.4540478729833491,0.0457574845886798,0.1429066473399358,0.0183970731864513,0.3472639195005136,0.4693705949076921,0.0397479994135888,0.8685668512481578,0.7332884465835902,0.3571946801032851,0.2076520528840157,0.8269887173783913,0.0115556003608853,0.4479603941200273,0.0404913704854438,0.1336333956302656,0.9952014176095624,0.01366484520812,0.050685653562218,0.0738960054528336,0.0274887336643547,0.0052359735152472,0.1748346638649134,0.4852853484787284,0.0662695287709458,COP(=S)(Oc1ccc([N+](=O)[O-])c(C)c1)OC(C)C,0,4.087,COP(=S)(Oc1ccc([N+](=O)[O-])c(C)c1)OC(C)C
1582,0.5735244026409456,0.9412029749661356,0.0286901957679288,0.0315783829287549,0.4236574282512507,0.0444082174570313,0.1359127005917164,0.0214103638357872,0.3468233862949443,0.477873431439313,0.0175316273635084,1.0,0.7863022056147599,0.35747058263881,0.2538135047348079,0.8463994670562806,0.0159970367025615,0.4295736528279038,0.0290404267164741,0.0219728006738215,0.8565872249662156,0.0109890109890109,0.0433930240167002,0.0806041407995666,0.011514283189158,0.0060459814369954,0.204001787152594,0.4878747912018039,0.0766983180136938,CCOC(=O)NS(=O)(=O)c1ccc(Cl)cc1,1,2.841329827,CCOC(=O)NS(=O)(=O)c1ccc(Cl)cc1
2491,0.4423703587330345,0.7385614048973297,0.0380925988242047,0.2599748291634807,0.4931761417617527,0.0732034674400587,0.0072440055746981,0.0596224227987719,0.3491014810461809,0.3919773742210484,0.1410804428038337,1.0,0.5121017973152615,0.3609894233367916,0.1231954917056909,0.9683384801184366,0.0242348363867545,0.4137589616863512,0.0345611608986907,0.0280895348853616,0.8565351809087774,0.0265648722283537,0.0366413049200391,0.1173403920563709,0.0628104440521866,0.0177966784073887,0.0348481742131001,0.4879195283378218,0.0,CCCCCCCCCCCC(=O)OC[C@@H](O)C1OC[C@H](O)[C@H]1O,3,1.013,CCCCCCCCCCCC(=O)OCC(O)C1OCC(O)C1O
8973,0.5741051455098092,0.7506904378187111,0.0206615332845068,0.2608723107086645,0.5682807186244485,0.0468780054471241,0.0115688399067317,0.0536125617864125,0.3524439445600559,0.3897616732475036,0.0755108363465,1.0,0.5372572849620338,0.3569984781286117,0.1684180808000635,0.9487874251014518,0.0,0.3761290489966297,0.0187460713708446,0.1101266108561084,0.8541419824263515,0.0660440301555424,0.0397897198713417,0.4657563811200494,0.2322612769604674,0.033314122220238,0.0347872435569476,0.4881693287305148,0.0777802034430098,CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1NCCc2cc(OC)c(OC)cc21,0,7.681828042999999,CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1NCCc2cc(OC)c(OC)cc21
12371,0.5748641761317155,0.9378806238311038,0.0233140006730141,0.02428342088234,0.3683718712999875,0.0351207343328839,0.1391548068848115,0.024697681564945,0.3513573259832589,0.451906294688044,0.0292568759261472,0.8622150067057245,0.7290634267370875,0.3618225574900977,0.1587648821335026,0.8417353526322503,0.0066715834648809,0.5451329717291549,0.0337637614266984,0.0591931720508128,0.8541545881383553,0.0,0.0375818149441129,0.0182557251738753,,0.0,0.1745780042350139,0.4881193856648718,0.1018915147597728,CCC/C(O)=N/P(=O)(OC)SC,1,3.227831194,CCCC(O)=NP(=O)(OC)SC
11531,0.5769655844567738,0.7395125458799335,0.0094182386824758,0.3380348475787574,0.3209322736647308,0.0,0.0111861785715121,6.257541731269304e-05,0.3253650728594978,0.3348037227620655,0.0103079165089854,1.0,0.4955915634770945,0.3570026171076353,0.2429071131637432,0.9489157325747164,0.0,0.5126921964307425,0.0085451051525655,0.0,0.7230987765693441,0.0125062767852494,0.0057343257998607,0.0732731466857112,0.0145070877644708,0.0060459814369954,0.0177823939479687,0.534878821800384,0.1199311504130313,Cc1ccccc1C#N,2,1.5635960219999998,Cc1ccccc1C#N
10382,0.4419154120766069,0.7586290697165319,0.0368415843544013,0.1188068740083292,0.4552854702343937,0.0724315705674597,0.1356457913108278,0.0354367876017439,0.3485312014714844,0.4712600350863583,0.0394734512273189,1.0,0.6345769494906403,0.3593595478484928,0.2012395995147006,0.8492380157757565,0.0232830210169199,0.4125158015595218,0.0425136042815322,0.0,0.8560269288293771,0.0387755707306946,0.0433243952050096,0.070216763667748,0.1174785285572153,0.0302642239375901,0.1745016994631199,0.4879648169077962,0.0,CCCO/C(O)=C1/S/C(=C(\O)OCCC)C(=O)C1=O,2,2.459876276,CCCOC(O)=C1SC(=C(O)OCCC)C(=O)C1=O
33,0.5745441680080556,0.754113577278963,0.0098655951226271,0.1158025881777378,0.3618698818159496,0.0,0.1357576931878601,0.0116081077334299,0.352726867185783,0.3635900937877048,9.134120781371808e-05,1.0,0.6298631160117154,0.3569100081389068,0.2541048579461193,0.848038616480545,0.0,0.5694719507637054,0.019094484653652,0.0543952754805582,0.7144147067878727,0.0365399632033115,0.0198344733048619,0.0716843065406138,0.0345428495674741,0.0307040672002236,0.1745136268908548,0.5355122441399173,0.2239517270105514,CNc1snc2ccccc12,1,2.613400435,CNc1snc2ccccc12
12544,0.5815808729243594,0.7407535251046983,0.0335042261327421,0.3213616859378723,0.4241796012621492,0.036534385483476,0.010921570418512,0.0306835715134966,0.347328514411893,0.4283683082569257,0.0097486974477096,1.0,0.658362055985982,0.357239220266969,0.1841216366378281,0.950014428237258,0.0048868076169572,0.3755312111832147,0.030398160952569,0.134679952363953,0.9952011358605812,0.011912857576339,0.0366672772943003,0.1035684390217323,0.0239506741958061,0.0052359735152472,0.0349603577735834,0.485286374468686,0.1564772902476842,COc1ccc([N+](=O)[O-])cc1CNCCO,0,3.87743278,COc1ccc([N+](=O)[O-])cc1CNCCO
905,0.439421380733958,0.504191199226091,0.008008867950672,0.3063529904072059,0.2363822512865371,0.0126340903972739,0.0062808629383711,0.0119034857091006,0.3524214291955359,0.2276580642872332,0.038731355634728,1.0,0.4422781940653091,0.3615890710835951,0.0793229621398524,0.9712632929034434,0.0,0.6976045645722629,0.0072663924857671,0.0289035036829259,0.711013663600145,0.0,0.0056290790778658,,,0.0,0.0347352937476453,0.4883123143018117,0.0,CCCCCO,2,1.478206498,CCCCCO
9751,0.579939700934377,0.7238352917704243,0.0777410479225637,0.3678121919497978,0.4365466405210457,0.0,0.0011001647998907,0.0302919513840673,0.3486883874261908,0.4191305380697078,9.134120781371808e-05,1.0,0.6012892124107766,0.365431050334923,0.2227529123190484,0.993777008688332,0.0,0.5629059895931599,0.0705339343761785,0.0,0.717196343556543,0.0323859843376568,0.0702483049850968,,0.0674736962505727,0.0060836514677207,0.018012022402792,0.5345411429806933,0.7778199414346508,N=c1nc(Nc2nc(=N)[nH]c(=N)[nH]2)[nH]c(=N)[nH]1,2,1.931974423,N=c1nc(Nc2nc(=N)[nH]c(=N)[nH]2)[nH]c(=N)[nH]1
2457,0.4409399107586833,0.9371959574693608,0.0147667214315406,0.0157524509700251,0.2082782778593159,0.0193850263221329,0.2094181697395805,0.018184695691031,0.3484405098988512,,0.0169469019080291,1.0,0.6289500491603836,0.3674264313685105,0.1311188884038416,0.7546496888011135,0.0137287586864802,,0.013397747885275,0.0,0.853609278516411,0.0,0.017443818574656,,,0.0,0.5475431818169182,0.4882067917045045,0.0,C[As](C)(=O)O,2,2.331,C[As](C)(=O)O
10885,0.4423906699479101,0.7668162419936018,0.0282824283932777,0.2785657791469816,0.5120676015025667,0.0482206709712987,0.0115132203914676,0.022951360585603,0.3471996551027558,0.3944255348784296,0.0868458497702233,1.0,0.5103639975293699,0.3569960524204909,0.1918437971267559,0.948747224947776,0.0059250464290919,0.5252370786976016,0.0256604586842908,0.1515028503979994,0.8560045850561396,0.0233401400955941,0.0229586116841475,0.2645997034920593,0.190869283620003,0.0103821625786396,0.0348487809783503,0.4879012076079168,0.0,CC1=C(C)C(=O)C(C(CCCCCC(=O)O)c2ccccc2)=C(C)C1=O,2,1.975518812,CC1=C(C)C(=O)C(C(CCCCCC(=O)O)c2ccccc2)=C(C)C1=O
10772,0.4422807660212429,0.7069455370200163,0.0227755893822126,0.3363970208669831,0.204328640270571,0.0371303743192227,0.0037250688534319,0.0230998792765356,0.3472448454013676,0.4332288151530541,9.134120781371808e-05,1.0,0.5964067070658907,0.3638410381862286,0.1600396856893405,0.9813754486136982,0.0124829422817768,0.5866446429323291,0.0206641403710421,0.0,0.8556536628704878,0.0,0.0165387673265194,0.0129087470659252,,0.0,0.0348404047631564,0.4879396029161762,0.0,O=C(O)CO,2,1.56199887,O=C(O)CO
3898,0.5741367899331451,0.9368158118551212,0.0092915536728755,0.2548549579694679,0.437592795601188,0.0126340903972739,0.0111023494463583,0.0305343118756277,0.3526595064279433,0.3330718838827627,0.056196123866708,1.0,0.4893620078130945,0.3571467359399986,0.1470735921501706,0.9495218786804974,0.0,0.5364151316634307,0.0084301646881341,0.0523209873756009,0.712255333973356,0.0154752559391633,0.0128970171528352,0.1004175859716522,0.0072535438822354,0.0060459814369954,0.0347354072300473,0.4883121317569419,0.0778982676552998,CCC1(c2cccc(O)c2)CCCCN(C)C1,2,2.267646566,CCC1(c2cccc(O)c2)CCCCN(C)C1
6535,0.9958086014695616,0.7483886217483506,0.0227755893822126,0.329438970355299,0.4475068608605327,0.0588550793114714,0.0117860529955589,0.0164210811358595,0.3473206343109344,0.434614936326705,9.134120781371808e-05,1.0,0.6497334296469918,0.3566151742029456,0.2913316533058177,0.9469255728400964,0.0231801082379877,0.5880566441547199,0.0206641403710421,0.0508776311414073,0.995348061075702,0.0283055187190935,0.0289852558556606,0.2097733800827169,0.1088411778340712,0.0104719470304945,0.06083779563164,0.4132079116368085,0.0,O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O,1,2.805001238,O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O
4022,0.4424161973179283,0.7516823336064336,0.0239276311882657,0.2660312606949647,0.5002914403628681,0.0473060819358058,0.066027506453724,0.0177892484344911,0.3472134862422044,0.4237693677591578,0.0285147803335563,1.0,0.5876885615697265,0.3571651971969626,0.2689977786189784,0.9495373588807424,0.0176731029934903,0.4455441651982472,0.0217093802194644,0.0759517369620196,0.8567415586950218,0.0368830730177017,0.0302509449895384,0.2966284567414502,0.1853835809591267,0.0152983287287616,0.2040017878018608,0.4879016030084397,0.0,CC(=O)CC(c1ccc(Cl)cc1)C1C(=O)Oc2ccccc2C1=O,1,2.877001544,CC(=O)CC(c1ccc(Cl)cc1)C1C(=O)Oc2ccccc2C1=O
12525,0.5741045515766874,0.749906941225164,0.0285793463845285,0.1140132629942643,0.4042707027343589,0.0237243870493498,0.1358735232888285,0.0120055346543455,0.3472833499415261,0.3926358566260481,0.0279555612722805,1.0,0.7191350198471799,0.3584688123814002,0.2372275412069741,0.8450315897559993,0.0059863973747327,0.5302826355998893,0.0360733463838652,0.0280895348853616,0.8558179341694464,0.0373687336141201,0.0305727805466199,0.1130345508493193,0.0701041921780055,0.0317866008281869,0.1745125485531728,0.4879707988486238,0.1647498774344489,NC(=O)NC1CCC(=O)c2sccc21,3,1.447691266,NC(=O)NC1CCC(=O)c2sccc21
83,0.4414712585377212,0.9378558676257808,0.0104119242265286,0.0231915318043339,0.3168551800567042,0.02248664393561,0.1391806130690716,0.0192942197070898,0.3513620089621612,0.3699065870700604,0.0205244918101572,0.8964230253405802,0.6446085393798415,0.3637467146141575,0.1399174537661719,0.8414230800323904,0.0065219749053461,0.5214486714103095,0.0220577935022718,0.0269568595487852,0.8541544996040825,0.0,0.0253962641804784,,,0.0,0.1745779975473303,0.4881490127740762,0.0,CCOP(=O)(CC)SC,0,4.563062996,CCOP(=O)(CC)SC
6953,0.5747274291190749,0.7439521940673703,0.0114531166491814,0.2695085370174698,0.3614837019612164,0.0109284999221816,0.1358647823060227,0.0051008047451051,0.3490574484295037,0.420719300769455,9.134120781371808e-05,1.0,0.8040940555927181,0.3573878634363325,0.3628734820223827,0.845274472508336,0.0,0.4026341647188897,0.0219177098112461,0.0219728006738215,0.8557290298915127,0.0383171819804594,0.0251653414585484,0.0832281087273516,0.0406773778846502,0.0184504343414084,0.2040017849281341,0.4880125239870254,0.1148332675020716,S=c1[nH]c2cc(Cl)ccc2o1,2,2.268659862,S=c1[nH]c2cc(Cl)ccc2o1
1264,0.5815755903628566,0.9365857499482332,0.0250875908074189,0.2648213835531521,0.4457885760082515,0.0248148841216949,0.0114501778736217,0.0102015890562109,0.3472252015968012,0.4281790670074447,0.0773713700616424,1.0,0.557887419198895,0.3568529456474373,0.1584563030032906,0.9481066819638534,0.0048868076169572,0.5244172262953297,0.0227618038469136,0.1017552622828145,0.995201081209492,0.0125877913025134,0.0239685539704013,0.0659836393778577,0.0512502846513989,0.0045344860777466,0.0349594001887037,0.4852873848493508,0.0701206735983808,CC(C)(C)c1cc([N+](=O)[O-])cc(C(C)(C)C)c1O,1,3.002297411,CC(C)(C)c1cc([N+](=O)[O-])cc(C(C)(C)C)c1O
4759,0.9965232991744564,0.9361526191859342,0.0150082147310912,0.2758444358996077,0.4488341674430943,0.0443065588501541,0.0661214724454607,0.0173262220466377,0.3524409659721499,0.5014689024862293,0.009205005846731,1.0,0.8868540409153642,0.3573443015086278,0.3703888115218375,0.950246823147098,0.0119117249191058,0.3797280769418555,0.0136168531455972,0.0,0.9966171566823226,0.052475411874458,0.0544614998025949,,0.1578272880352551,0.012526341759891,0.2040193871681832,0.4131885101892053,0.1425486707784869,COc1c(Cl)c(Cl)c2[nH]c(C(F)(F)F)nc2c1Cl,0,3.985952845,COc1c(Cl)c(Cl)c2[nH]c(C(F)(F)F)nc2c1Cl
11491,0.4394219032394575,0.5121850546890868,0.008008867950672,0.2988677132749975,0.3794758796189357,0.0126340903972739,0.0071270998039987,0.0119034857091006,0.3524254231376642,0.228595153461281,0.1050527135947942,1.0,0.4086643104243463,0.3609924781288683,0.0876402889118182,0.9683656754484008,0.0,0.6975921660885158,0.0072663924857671,0.0289035036829259,0.7110140467611771,0.0,0.0056717517997601,,,0.0,0.0347353107805415,0.4883122550600041,0.0,CCCCCCCCCCCCO,3,1.270260333,CCCCCCCCCCCCO
677,0.573608213897691,0.9352045489577298,0.0182782715414002,0.2650067850279065,0.3682487216865797,0.0237243870493498,0.0082527897331471,0.017479467512998,0.3416976143032481,0.3544580317989203,0.048388711874624,1.0,0.5664728110288098,0.3596572546429882,0.14440954308543,0.9617567480373238,0.005497857406268,0.5197470092485109,0.0165837538837305,0.0523209873756009,0.8558139931519411,0.0,0.0177393172414949,0.0262374284873656,0.0036267719411177,0.0,0.034814788733408,0.4879711810702966,0.100863443984824,C=CC(=O)NC(C)(C)CC(C)=O,2,2.01501061,C=CC(=O)NC(C)(C)CC(C)=O
7934,0.5768039183561207,0.7317142028799128,0.0103208693758783,0.3281871897921043,0.436461039851938,0.0117243775769159,0.0111769409240704,0.01113523842521,0.3526831835199708,0.4183273329879365,0.0197823962175663,1.0,0.5211188391228091,0.3572169993191927,0.2193805249920629,0.9499576384880516,0.0,0.2513407832350777,0.0093640559616386,0.0774165134533735,0.995192639953371,0.0157544502136308,0.0130405442622569,0.1478776720918868,0.011514283189158,0.0130272794573251,0.0347620213637573,0.4876990303435002,0.0788365353382901,CCc1ccc(/[N+]([O-])=C/c2ccccc2)cc1,2,2.224,CCc1ccc([N+]([O-])=Cc2ccccc2)cc1
12634,0.4397602554484638,0.737314971938981,0.00365407074566,0.0574002129186067,0.4268071532616524,0.0111922302880862,0.1356819364519413,0.0067413735579888,0.3527092065798575,0.3121269179418182,0.0103079165089854,1.0,0.5238562435459485,0.3574703729645965,0.2216087810348487,0.8687912576207603,0.0080881064236135,0.5186579918112841,0.008196691869758,0.0753156506686552,0.8531461498894453,0.0103605389184842,0.0140257286572769,0.1127371955053893,0.0072535438822354,0.0139625960406593,0.1650541234669189,0.4882764195683701,0.0,CCOP(c1ccccc1)c1ccccc1,1,2.737911884,CCOP(c1ccccc1)c1ccccc1
3772,0.602733247316696,0.7666971607509893,0.0794552544587184,0.2908824221389713,0.6784013014987691,0.0961559576168096,0.0660664488412315,0.0596439331089391,0.3488886101695374,0.440489940470308,0.0409576424125007,1.0,0.6471184433871163,0.355891514703166,0.260142015974225,0.9434210107103004,0.0349906210726211,0.4154787080284517,0.0720892225355147,0.0968887118842248,0.8570496788205413,0.0923235294007425,0.1010200357676147,0.0,0.5597110274261545,0.034952356255103,0.2040106127909929,0.4878635273330535,0.116863117289702,Cc1ccc(C(=O)OCCCl)cc1N=Nc1c(O)c(C(=O)Nc2cc(C)c(NC(=O)c3cc4ccccc4c(N=Nc4cc(C(=O)OCCCl)ccc4C)c3O)cc2C)cc2ccccc12,3,2.170579874,Cc1ccc(C(=O)OCCCl)cc1N=Nc1c(O)c(C(=O)Nc2cc(C)c(NC(=O)c3cc4ccccc4c(N=Nc4cc(C(=O)OCCCl)ccc4C)c3O)cc2C)cc2ccccc12
5522,0.5736091255086613,0.7399535661875459,0.0151744888061917,0.2980370783839027,0.4549939087668951,0.0235816948864559,0.0660273983871382,0.0127128531765052,0.3491313783093271,0.4101627692625487,0.0103079165089854,1.0,0.6206426962254302,0.3572145723097775,0.2457606423790247,0.9497220146750563,0.0,0.3913607930430863,0.0137677125051633,0.0468537340731906,0.8556628206944673,0.0225375006214616,0.0251495501893926,0.1568268395872468,0.0426488907383271,0.0122172715355769,0.2040017857768041,0.4880086607453394,0.06642521818267,Cc1cc(Cl)ccc1OCC(=O)Nc1ccccc1,2,1.787279382,Cc1cc(Cl)ccc1OCC(=O)Nc1ccccc1
8704,0.4413915400784927,0.7042646049049442,0.0067578534808685,0.2860682400260484,0.2393144360165433,0.0118621935246749,0.0068585739099527,0.0064171610508044,0.3418121131005232,0.3161894876063386,0.029998971518738,1.0,0.4669148854654289,0.3610291819043428,0.1070075998095087,0.9684069944140796,0.0,0.5332973560748173,0.0061313553995079,0.0258894014028364,0.854609871214951,0.0,0.0055880575815026,0.0258174941318504,,0.0,0.0348049400269458,0.488021294314761,0.0,CCC(C)C=O,3,1.10516368,CCC(C)C=O
6559,0.5740462105430433,0.9377071586567444,0.0381242700766048,0.2535496937294657,0.505148844208071,0.0724315705674597,0.0096657331679723,0.0719382302567701,0.3488903300854311,0.4346579464481964,0.0656604808865529,1.0,0.5886389810620531,0.3585627435011926,0.1751477220414317,0.9563960950029328,0.0298415393337604,0.4175913808310736,0.0345898960147985,0.1075338188408662,0.8568594661184348,0.0522299782642301,0.044213599884865,0.2198382461365578,0.1040940492167672,0.0490521307512847,0.0348639434100313,0.4878635053675699,0.0562719060387078,CC=C1CC(C)C(O)(CO)C(=O)OCC2=CCN3CCC(OC1=O)C23,0,4.014321604,CC=C1CC(C)C(O)(CO)C(=O)OCC2=CCN3CCC(OC1=O)C23
8584,0.6089622024181638,0.7643811847346617,0.0465211108691779,0.1140114019312669,0.5467400041026612,0.0,0.1358736906491818,0.0407063917541088,0.3490719501894386,0.4339473141676952,0.0489479309358998,1.0,0.661822354902083,0.3569443139379879,0.2509941187364701,0.8450291271899978,0.0,0.498758224105398,0.05235178965895,0.0981033667836749,0.8556896586654829,0.0785049703994134,0.0672769103382512,0.2921982066198326,0.1566775071948538,0.0440100234702309,0.1745125564980224,0.4880195778207736,0.3309180773042476,CCCc1c(Cc2ccc(-c3sccc3-c3nn[nH]n3)cc2)c(=O)nc2nc(C)[nH]n12,1,3.1588779110000003,CCCc1c(Cc2ccc(-c3sccc3-c3nn[nH]n3)cc2)c(=O)nc2nc(C)[nH]n12
10905,0.4423619982455637,0.7576716177573656,0.0251786456580692,0.326216125582954,0.3735382619906511,0.0480779788084048,0.0097880910975208,0.0171051647851753,0.3489077710515261,0.4511380844218956,0.0205244918101572,1.0,0.5930690893729846,0.3583084476893011,0.2287010080165092,0.9549321107953658,0.0116654120436944,0.4431433198944182,0.0228444173057236,0.0265811120099755,0.8566761288852168,0.0174717961865183,0.0239068823367666,0.0362075879796958,0.0800105242442989,0.0032063658547706,0.0348461094495505,0.4879105349048017,0.0,CC1=CC(=O)C(=C(C)O)C(=O)O1,1,2.526721702,CC1=CC(=O)C(=C(C)O)C(=O)O1
12762,0.5742242637782551,0.7522970484013876,0.0129772956709356,0.1188462667866527,0.5287173681651569,0.0235816948864559,0.1356458459506806,0.0506835983161011,0.3491580608896862,0.3462100728831476,0.0531787773437739,1.0,0.5745316003565419,0.3572102911982121,0.1981306835576521,0.8492500759490175,0.0,0.4939595684361986,0.0208616942942834,0.2097882635723962,0.8556545477753214,0.0409900561335608,0.0344816885697094,0.3034233850036135,0.0841173820100242,0.0286674371325674,0.1745017030555068,0.4880103056083746,0.100749563568403,CCCC(=O)c1ccc2c(c1)N(CCCN1CCOCC1)c1ccccc1S2,2,2.054236481,CCCC(=O)c1ccc2c(c1)N(CCCN1CCOCC1)c1ccccc1S2
12609,0.9963933641545696,0.9596760774079338,0.0220748629228607,0.0287707972148065,0.422724203438875,0.0897623746054676,0.1357857123337846,0.0369733444048912,0.3515543370557237,0.5167629362723327,0.0473698850367819,0.7713877320533634,0.7675976803392005,0.3626419266738293,0.1704070930643098,0.868265882795162,0.0387133741448779,0.5351304312245314,0.0235520195398789,0.0,0.995921617482314,0.0,0.054342347943689,0.0129087470659252,0.0072535438822354,0.0,0.1650809697203497,0.4131206935836566,0.0,CCOP(=O)(OCC)C(O)(C(F)F)C(F)F,0,4.896887547,CCOP(=O)(OCC)C(O)(C(F)F)C(F)F
338,0.5742295058467668,0.7527941634881476,0.0012826857222035,0.3103029763033251,0.4771503896452268,0.0,0.0121233065400582,0.0258805895575799,0.3530540167125299,0.3116491505415534,0.0285147803335563,1.0,0.4404699373575279,0.3565228019241766,0.1917146878540143,0.9465071370431388,0.0,0.5311718072917377,0.001163772202367,0.0286317194552897,0.7117738538844831,0.0216396650564988,0.0066199116217018,0.3089575239844535,0.0847490548143754,0.012091962873991,0.0175201263975118,0.5355399977479082,0.0593369257445534,CN(C)CCC=C1c2ccccc2CCc2ccccc21,1,2.806635782,CN(C)CCC=C1c2ccccc2CCc2ccccc21
5323,0.5961310113470748,0.7724975983704049,0.0256299610047704,0.3268433445979388,0.5086358121936653,0.0,0.0113620457830919,0.0196045631700455,0.3491217453512605,0.4454658110195814,0.0103079165089854,1.0,0.6000204747517385,0.3568878879348444,0.2462137159411744,0.94845225135008,0.0,0.4412265840493208,0.0232538927102602,0.0543952754805582,0.8556901791573976,0.0751386148951523,0.0410482958957052,0.2088097470166468,0.1121246691134627,0.0347144488736081,0.0348054431488776,0.4880195845899443,0.2641697855054636,Cc1c(Nc2ncnc3ccccc23)c(=O)n(-c2ccccc2)n1C,1,2.9530000000000003,Cc1c(Nc2ncnc3ccccc23)c(=O)n(-c2ccccc2)n1C
1132,0.4428132541658789,0.9378645764081716,0.0177200657178487,0.0307403563818476,0.4541670319954306,0.0448711045117825,0.1357305108300778,0.0134201716986649,0.3516205008468072,0.5703528449136273,0.0584224106444807,0.8398800028234629,0.5671965489311946,0.3574632362347806,0.1572471360160859,0.8698213062070069,0.007764696462892,0.4688490167636878,0.0196009410750525,0.0,0.8551102730049247,0.0063445084526332,0.0336231966457865,0.0474390995096059,,0.0069812980203296,0.1650821905321624,0.4881069566063197,0.0,CCCCOP(=O)(OCCCC)Oc1ccccc1,2,2.080256526,CCCCOP(=O)(OCCCC)Oc1ccccc1
5905,0.5736088029494788,0.7131604865043352,0.0151744888061917,0.3424481711178318,0.3865517824432876,0.0235816948864559,0.0106914008208006,0.0127128531765052,0.3473367163304701,0.3467032673753378,0.0205244918101572,1.0,0.5828220061871573,0.3574387984116999,0.1827685576388846,0.9509910350036128,0.0,0.3794112866606791,0.0137677125051633,0.0551706017672559,0.8556555199325865,0.0103605389184842,0.0187251505586329,0.0870569235945622,0.0140064392381388,0.0060459814369954,0.0348068677573791,0.4880100159548465,0.094994580195787,CCOc1ccc(NC(C)=O)cc1,2,1.849920348,CCOc1ccc(NC(C)=O)cc1
5100,0.4429314415384,0.7404248530817864,0.0171697777073972,0.2670632808647101,0.3620439320990506,0.0354438884111308,0.0092883770216009,0.012131138249959,0.3489248885398447,0.4243454746972417,0.0190403006249754,1.0,0.5733614279738942,0.3587970267327728,0.2254442081869488,0.9575929993745984,0.0,0.4775409777995404,0.0155780248199565,0.0,0.8573337286880736,0.0452629290036708,0.0183927747758717,0.0887033161588275,0.0615483608011545,0.0276490722992612,0.0348666765111338,0.4879425204890373,0.0,O=C1OC(=O)C2CCC=CC12,3,1.449071837,O=C1OC(=O)C2CCC=CC12
3588,0.3452089831945026,0.757797003963772,0.0,0.2875199088242829,0.340579720832075,0.0,0.0661765202519646,6.257541731269304e-05,0.3542456765605429,0.3548276485665689,9.134120781371808e-05,1.0,0.5686047385017108,0.3574649038807098,0.4796792734873138,0.950518537188317,0.0,0.6334693635211531,0.0,0.0,0.6044187342907718,0.0195360195360195,0.0231821726798597,0.0554854058182344,0.0575264994862477,0.0045344860777466,0.2040281860008154,0.7859841263410494,0.0,Clc1ccc(Cl)c(Cl)c1Cl,2,2.214160439,Clc1ccc(Cl)c(Cl)c1Cl
2773,0.595921753141819,0.7658826999578241,0.031279320651636,0.3249580438130265,0.4854403655187997,0.0235816948864559,0.0112917463780485,0.0323176427270448,0.3488732684312496,0.445072297240083,0.0103079165089854,1.0,0.6652326289254291,0.3568751874583211,0.2428186760854034,0.9483116074170518,0.0059250464290919,0.4145411109312265,0.0283795190459941,0.0308318529378149,0.8565899427933263,0.0512193577918404,0.0464126442186685,0.159542107948762,0.0887901075809749,0.0214222361236244,0.0348440142933509,0.4879123574916539,0.2408801191003368,CCOC(=O)c1cnn(C)c1-n1cnc2ccccc2c1=O,2,2.229143497,CCOC(=O)c1cnn(C)c1-n1cnc2ccccc2c1=O
212,0.4422712906570569,0.7069572051611185,0.0104119242265286,0.3820048947506402,0.238286411496581,0.0235816948864559,0.0074225200780505,0.0060968568336358,0.3417728830470964,0.395733730294763,0.0103079165089854,1.0,0.5686047385017109,0.3604080799319941,0.166891816810858,0.9653822990571996,0.0,0.4374561882656776,0.0094466694204486,0.0302896683678868,0.8565458901004623,0.0,0.0117634077264103,0.0064543735329626,,0.0,0.0348392791193,0.4879544379236107,0.0,C=COC(C)=O,2,1.471059719,C=COC(C)=O
6297,0.5760507525559524,0.7315741638174877,0.0158554207327936,0.2911321880505106,0.4356875707707668,0.0354077099772427,0.0117926906957215,0.0322313206868151,0.325364570708957,0.3987195353372871,0.0093728216963434,1.0,0.6006361414182789,0.3563922455267801,0.2249470791332643,0.9459415271447688,0.0,0.4714200029201898,0.0143855175014816,0.024338748829441,0.8544599070259574,0.0115247779118753,0.0267424620686059,0.1119707129437077,0.0160333704833553,0.0143860827778186,0.0347947393974585,0.4877254646742305,0.0745438707141626,C#CC(=NOCC1OCCO1)c1ccccc1,3,1.489022356,C#CC(=NOCC1OCCO1)c1ccccc1
4756,0.99668175077461,0.9361524147486352,0.0113541439854312,0.2758468555205471,0.4386921848738424,0.0543117624806218,0.0660690126594191,0.0101390340728975,0.352995943798975,0.5018040837387936,0.009205005846731,1.0,0.767437038309875,0.3573416951702617,0.4170405389316612,0.9504075863519624,0.0443822863543154,0.5774745261500076,0.0103015391246565,0.0,0.9967197325183174,0.0534290731485759,0.0539079585017937,,0.1578272880352551,0.012526341759891,0.204010577389873,0.4131091515234423,0.1507269510614239,Fc1c(Cl)c(F)c2[nH]c(C(F)(F)F)nc2c1Cl,0,5.241185472,Fc1c(Cl)c(F)c2[nH]c(C(F)(F)F)nc2c1Cl
12062,0.5732475695347097,0.7547872878581748,0.0250677962746689,0.2958160575040374,0.3733685144171804,0.0244962839219488,0.0660689078134671,0.0112589689847476,0.3473227131421588,0.4294737457198684,9.134120781371808e-05,1.0,0.7845400582242179,0.3572326667167287,0.323396826545524,0.9497376005521322,0.0059250464290919,0.5878468051016967,0.0227438443993462,0.0219728006738215,0.855658840151973,0.0174717961865183,0.028808479019091,0.0732731466857112,0.0790736641433735,0.0045344860777466,0.2040105722102997,0.4879529415517123,0.0915650242156798,Nc1c(Cl)cc(Cl)cc1C(=O)O,2,1.699029031,Nc1c(Cl)cc(Cl)cc1C(=O)O
2475,0.5818362155520418,0.9414063377713072,0.0772065955383122,0.0320192722610011,0.5243054861144196,0.0885426047373648,0.1359580286343122,0.0362398419583583,0.3449566427407217,0.4687777095906633,0.0145387629168595,1.0,0.7760809883626392,0.3568427220236578,0.3055830976560375,0.8461013239618268,0.0508686372244136,0.5238780602441422,0.076069036116449,0.106155529247865,0.9953594622066044,0.0213480304827035,0.0841599117628303,0.2163342108770546,0.0624004672958034,0.0104719470304945,0.174561080054338,0.4852275369519973,0.0902360110915929,O=[N+]([O-])c1ccc(/C=C/c2ccc([N+](=O)[O-])cc2S(=O)(=O)O)c(S(=O)(=O)O)c1,3,1.533,O=[N+]([O-])c1ccc(C=Cc2ccc([N+](=O)[O-])cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
3823,0.4435656441498303,0.7645616081100487,0.0208159306399572,0.3157023616016687,0.4304558450165053,0.0335765012061443,0.0120448604927038,0.0072497633910528,0.3490487819047395,0.4606646938649124,9.134120781371808e-05,1.0,0.5686047385017109,0.3562875969792769,0.2853535994920231,0.9451998033941104,0.0,0.370859871161673,0.0188861550618702,0.0530777646239325,0.8580544430969754,0.0439062827587329,0.0258422439893656,0.1587868887640995,0.1035216651109652,0.0156069193669519,0.034887893024379,0.4877576108218238,0.0,COc1c2ccoc2cc2oc(=O)ccc12,3,1.334796192,COc1c2ccoc2cc2oc(=O)ccc12
4018,0.4423091784473365,0.7441073017292992,0.0140659949721886,0.2753902847877314,0.4784443429958473,0.0353011962482369,0.0661218966704912,0.019454453114988,0.3490876664653775,0.4562260482781393,0.0584224106444807,1.0,0.6124447986425737,0.357454794083047,0.2082776456972406,0.9505819749542952,0.0059250464290919,0.3955376670257748,0.0127619834413893,0.0265388823119662,0.8565429334061302,0.0181055276248427,0.0367478003791365,0.1519621606521327,0.0630450453246703,0.0045344860777466,0.2040193904863573,0.487937996955743,0.0,CCCCC(CC)COC(=O)COc1cc(Cl)c(Cl)cc1Cl,1,2.866523626,CCCCC(CC)COC(=O)COc1cc(Cl)c(Cl)cc1Cl
10723,0.5736017412007646,0.7109928106925841,0.0120707060709831,0.2702100997709353,0.4136864479634818,0.023439002723562,0.135864482385507,0.0247586659723081,0.3491630663133028,0.3708822557956274,0.0185727532186544,1.0,0.6464067318996539,0.3574631223499473,0.2168418341024795,0.8453253940350481,0.0,0.3842792575621205,0.0224780445753488,0.0567212543406513,0.8538458265306985,0.0188507852378826,0.0259482421757235,0.1001819202608876,0.0140064392381388,0.0133940297298709,0.1745121570599003,0.488188913355132,0.083007330583849,S=C1NCCC(COc2ccccc2)O1,2,2.006460208,S=C1NCCC(COc2ccccc2)O1
12879,0.4413918851428045,0.7100022867436986,0.0067578534808685,0.2794981214418067,0.3502365945512978,0.0118621935246749,0.0095530203575665,0.0064171610508044,0.3417698982738907,0.313091670150064,0.0591645062370716,1.0,0.4381044047802315,0.3585158951901166,0.1178610781917557,0.9562550784937396,0.0,0.5331079699989894,0.0061313553995079,0.0280895348853616,0.85460939842508,0.0,0.0056557998619832,0.059901640474699,0.0036267719411177,0.0,0.03480495221299,0.4880212549509219,0.0,CC(C)=CCCC(C)CC=O,3,1.330901123,CC(C)=CCCC(C)CC=O
4180,0.4403878368785245,0.7402959737881026,0.0109622122369801,0.2699872965722483,0.4340151521720612,0.035158504085343,0.1358647156206567,0.0262213534512183,0.3491069348978918,0.3831944116867481,0.0103079165089854,1.0,0.5857569288241865,0.3570605735499737,0.2042503613802923,0.8452625044134009,0.0,0.3761474058647017,0.0214723155115748,0.0,0.853958086965671,0.0126890169052664,0.0247847591779409,0.126759075436381,0.0305022958324329,0.0052359735152472,0.174512157873003,0.4881693287305222,0.0,CCOC(=S)C=Cc1ccc(OC)c(OC)c1,2,2.4107514180000003,CCOC(=S)C=Cc1ccc(OC)c(OC)c1
10316,0.4407817252344161,0.7519120639764031,0.0153170094419921,0.330580750700165,0.3444439853958742,0.0360730931208359,0.0106978613370096,0.0120915713249961,0.3548306182357919,0.4572560913473836,9.134120781371808e-05,1.0,0.5865663446288144,0.3574348878671809,0.2499457298198269,0.9508430783861382,0.0,0.4218054683132737,0.0138970205276485,0.0,0.8541652148614471,0.034062278533337,0.0193452879676082,0.075946877224519,0.0345428495674741,0.0121447317487623,0.0347880292033533,0.4881664625740831,0.0,Oc1cccc2c1OCO2,1,3.167135005,Oc1cccc2c1OCO2
5394,0.5736093332445231,0.7140361699616339,0.0224826302975118,0.3215291332355179,0.4810311307176063,0.047020697610018,0.0109118156972407,0.0261957332759462,0.3491439202992212,0.4592903395504042,0.0103079165089854,1.0,0.584164261605995,0.3574423573639483,0.2063544870963433,0.9509015386409104,0.006048062309157,0.3820355924556903,0.0203983405470447,0.0,0.8565655650798177,0.0167050473711174,0.0323608720617238,0.1612881656886575,0.0181914764193048,0.0130272794573251,0.0348438048978032,0.4879291482350925,0.0563201647569305,CCOC(=O)NCCOc1ccc(Oc2ccccc2)cc1,3,1.479016239,CCOC(=O)NCCOc1ccc(Oc2ccccc2)cc1
11182,0.4434252319146232,0.7404107704784777,0.0489558383974346,0.3068250032504953,0.6085604838529304,0.1177657822693858,0.0114951275125095,0.0509148936453098,0.3415545392961236,0.4350290280196888,0.0482058353433089,1.0,0.5516481630549922,0.357205001579268,0.2183929941529752,0.949763607090498,0.0237001857163678,0.3791970811317637,0.0444173057236759,0.053162224019951,0.8576660560627757,0.0332608880590426,0.0634491709652278,0.4115155145725075,0.116253017363529,0.0173279363892382,0.03490593070493,0.4878635044128582,0.0,C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCOC(=O)C=C)cc3)c(C)c2)cc1,3,1.994098392,C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCOC(=O)C=C)cc3)c(C)c2)cc1
12203,0.9965229138361388,0.9361513293850025,0.0113541439854312,0.2186695789726676,0.41645424172224,0.032587057488373,0.4200766893349204,0.0101390340728975,0.3530980829281162,0.5009116003915077,0.009205005846731,1.0,0.8128971106114149,0.3573634569955264,0.4293319465389668,0.865274941381316,0.0119117249191058,0.5711415886417028,0.0103015391246565,0.0312373603689961,0.9966163827436718,0.0500414288301921,0.0422558513740636,0.0703616016236294,0.071686106072974,0.0141305353580117,0.9999650942856722,0.4131886693138438,0.1709511200158377,FC(F)(F)c1nc2c(I)cc(I)cc2[nH]1,0,4.164281459,FC(F)(F)c1nc2c(I)cc(I)cc2[nH]1
12680,0.5740455105984277,0.7435123361233589,0.0202537659098556,0.2717150286977041,0.4592339636003414,0.047792594482617,0.0109741161369035,0.0498048140452302,0.3530620344023398,0.4552162518603798,0.0282301094585504,1.0,0.5887045017405897,0.3572200206783647,0.1777548500089813,0.9498570290997967,0.0060587090966886,0.4198278259458817,0.0183761067509563,0.0572634389105794,0.85421860502489,0.0316833382558209,0.0333039644945584,0.1722466216794635,0.0654095241471157,0.022575319518636,0.0347937175678159,0.4881435393566737,0.073232932157301,CC(O)C(c1ccc2c(c1)OCO2)N1CCOCC1,2,2.031055029,CC(O)C(c1ccc2c(c1)OCO2)N1CCOCC1
6415,0.5877888424503974,0.7579306265894806,0.0586195292860111,0.28660637642094,0.44324158027989,0.0623985551137706,0.0109356287579671,0.0394689082907578,0.3490898168188763,0.4210523426709198,0.0186639580950147,1.0,0.6881777827381438,0.357230688684733,0.1819616816630468,0.9498442647385946,0.0355389693472696,0.5602454111211062,0.053185108026077,0.0529704682847307,0.8556442823838577,0.0181055276248427,0.0479114162119015,0.1027873363656196,0.0717387012358108,0.0045344860777466,0.0348125776390175,0.4879989455423635,0.1982760169068843,NC(CO)C(=O)NNCc1ccc(O)c(O)c1O,3,1.686072761,NC(CO)C(=O)NNCc1ccc(O)c(O)c1O
2306,0.4401440775521263,0.9378029178343484,0.0276806745976761,0.2489242081525125,0.5738487167927236,0.0496217725536028,0.011976989705225,0.0355853062926765,0.3524255793897253,0.3545145776422592,0.163658331217731,1.0,0.4617188800339973,0.3567112320889216,0.1408387860281403,0.947422456707712,0.0311072381809462,0.3880141440416736,0.0251144914782421,0.0,0.8537222827224528,0.0196465051416564,0.0241764983749033,0.243225588224383,0.0961541017941028,0.0104719470304945,0.034769803043749,0.4882039406553667,0.0,CC(C)(C)c1ccc(OC(c2ccc(C(C)(C)C)cc2C(C)(C)C)C(CO)(CO)CO)c(C(C)(C)C)c1,2,2.010956839,CC(C)(C)c1ccc(OC(c2ccc(C(C)(C)C)cc2C(C)(C)C)C(CO)(CO)CO)c(C(C)(C)C)c1
8295,0.5737474426134728,0.5095735160954057,0.0253647142659197,0.311051115711505,0.312211514660581,0.0,0.005156640992508,0.0265265607887901,0.3524254269887923,0.2136966142528447,0.0190403006249754,1.0,0.4865024252470594,0.3626313002012626,0.0766561525029459,0.9766159304697932,0.0,0.658778069054946,0.0230132361128571,0.0,0.5697724680343185,0.0,0.0178570405962267,,,0.0,0.0174657148712988,0.5356617817335906,0.3734729236573332,NCCCNCCCN,2,2.272911922,NCCCNCCCN
8965,0.5732453691433783,0.9367698022081276,0.0139551455887883,0.2613138204216268,0.4810912001831877,0.011719501361781,0.011455714938252,0.0133573699008581,0.3524254341416655,0.3334632859116282,0.1152692888959659,1.0,0.4547068495492639,0.3568806277787864,0.1231609964867722,0.9482266497460892,0.0,0.3799974798882786,0.0126614105350119,0.024338748829441,0.8536009979946741,0.0102113322352919,0.0124416613396053,0.1197801048328599,0.0239506741958061,0.0052359735152472,0.0347526456545139,0.488240266828763,0.0485862643669191,CCC(C)(C)c1ccc(OCCCCN)c(C(C)(C)CC)c1,2,2.581929757,CCC(C)(C)c1ccc(OCCCCN)c(C(C)(C)CC)c1
1565,0.5732552693311319,0.9381363114898188,0.0220194382311605,0.2545909632460242,0.36040587731164,0.0235816948864559,0.0073084381808311,0.0178664818179892,0.3473390428136395,0.3855581725783824,0.0662196999478287,1.0,0.5636621810776156,0.3607318193557366,0.1280938887091161,0.9670174010032576,0.0055595223406923,0.523421430940112,0.0199780894739677,0.0,0.8556754683706946,0.0767376666277521,0.0177963271334613,0.0361956852362891,0.0072535438822354,0.0775140570747153,0.0348073330815236,0.4880087441791788,0.0961813544371534,CCCC1OC1(CC)C(N)=O,2,2.099578442,CCCC1OC1(CC)C(N)=O
9503,0.5761602897861382,0.9363692187520836,0.021120766444308,0.2688147776787442,0.4994321245333518,0.0353011962482369,0.0114922391798684,0.028092715487972,0.3490997341056782,0.438453182631691,0.0579548632381597,1.0,0.5803802721718888,0.3568037556147436,0.200290973748779,0.9478696955252542,0.0055595223406923,0.395453171399297,0.0191627305544081,0.0791425337344438,0.8565628007008412,0.0349624134000897,0.0328042229206786,0.199285747092926,0.0463244140048003,0.0172787126003159,0.034841726650754,0.487937852795491,0.1096761163307401,CCOC(=O)C(C)(C)Oc1ccc2c(c1)C=C(n1ccnc1)CC2,2,2.008594849,CCOC(=O)C(C)(C)Oc1ccc2c(c1)C=C(n1ccnc1)CC2
5506,0.9965232618865534,0.9361518148138974,0.0217660682119598,0.2758490860493976,0.4480936404889549,0.056168752374829,0.0109599949250427,0.0228521136298968,0.3491022893556096,0.5010082503010426,0.0194215811479027,1.0,0.7655678300153603,0.3571700255914464,0.2553343078374824,0.9498180028952652,0.0178367713481977,0.4141895433063096,0.0197482085451051,0.0,0.9966175735572572,0.0424963919914811,0.04282710700955,0.1099155938170617,0.0610292439899824,0.0153025948741964,0.0608763227501082,0.4131884133030987,0.1430894229760323,CCOC(=O)c1ccc2nc(C(F)(F)F)[nH]c2c1,0,3.809894565,CCOC(=O)c1ccc2nc(C(F)(F)F)[nH]c2c1
684,0.4429304674920258,0.7102745540627113,0.0171697777073972,0.3320843560346742,0.3147856853805497,0.0354438884111308,0.0054461121451191,0.012131138249959,0.3488660073149303,0.4061275493944625,0.0394734512273189,1.0,0.5584087694724108,0.3623910890508507,0.1506262401777918,0.9747681204524424,0.0118500928581839,0.4761771014293146,0.0155780248199565,0.0561790697707233,0.8573302771993428,0.0,0.0178183851808861,0.0298114743736508,0.0072535438822354,0.0,0.0348666563645677,0.4879425670501114,0.0,CCC(=O)OC(=O)CC,2,1.741508811,CCC(=O)OC(=O)CC
3562,0.5737423420777159,0.504191199226091,0.0150636394227914,0.3116426522696461,0.2363822512865371,0.0,0.0050361770524919,0.0204189542789848,0.3524214291955359,0.205881387341324,0.0095658209163945,1.0,0.4771253656527126,0.3626670406894077,0.0685520676244147,0.976720842890323,0.0,0.6552436369934004,0.0136671395987859,0.0,0.5696341536243698,0.0,0.0117269315642043,,,0.0,0.0174702053760092,0.5356498599373212,0.3678961858107358,CNCCCN,2,1.967061506,CNCCCN
1961,0.5752683933851805,0.7714398143706889,0.0122528157722836,0.3009203142457078,0.4195354343945616,0.0,0.0117189211867679,0.0046793881286322,0.3545079649231481,0.343250425969502,0.0379892600421372,1.0,0.4962090272786476,0.3566080255161277,0.1865441829740707,0.946975170268867,0.0,0.4371287961389384,0.0111168980442161,0.1283199862652446,0.7171978198153698,0.0649794994312192,0.013117420490383,0.1850286102216562,0.0768312661215753,0.0405514612556983,0.0176206778699438,0.5352901321852183,0.1646073890571034,Cn1c2c(c3cc(N)ccc31)CCCC2,1,2.941812942,Cn1c2c(c3cc(N)ccc31)CCCC2
483,0.4426000677033215,0.7398195015333643,0.0208238484530572,0.2644010389558858,0.463392176641371,0.0471633897729119,0.0079637408461588,0.0254887345313112,0.3488879737600546,0.407854279522349,0.0788555612468242,1.0,0.499055807033069,0.3601314200984041,0.1308306214778952,0.9640064981414994,0.0,0.4100241669750438,0.0188933388408972,0.0,0.8568344357127522,0.0084593446035109,0.0248879672990698,0.1465960932079269,0.0726556814345314,0.0181379443109865,0.0348577703822554,0.4878635251214657,0.0,CC(C)COC(=O)C1CCCCC1C(=O)OCC(C)C,2,2.014432893,CC(C)COC(=O)C1CCCCC1C(=O)OCC(C)C
97,0.5741627206579587,0.7481825277911077,0.0267582493715235,0.296790997333366,0.4625686005913515,0.0235816948864559,0.0660273792358309,0.0446384738265778,0.3490996730613641,0.3937123991371896,0.0205244918101572,1.0,0.6338094882848209,0.3572254050165305,0.1683231473397359,0.949798282136922,0.0,0.3765890822580275,0.0242775812216016,0.0838023212225456,0.8556619031841899,0.0160413042753415,0.0375289870102296,0.1083099655295674,0.0737783374074686,0.0045344860777466,0.204001786217194,0.4880091078219615,0.1833036766101496,CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC,2,2.665930245,CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC
627,0.4422719408946671,0.7069631744449972,0.0104119242265286,0.3007821383723733,0.4571758178609632,0.0235816948864559,0.008942961388333,0.0127756549743119,0.347333041086497,0.391537429645509,0.1342182483131277,1.0,0.4382598425094776,0.3591372966781307,0.1107966240706933,0.9592944661430336,0.0,0.4099018970480474,0.0094466694204486,0.0302896683678868,0.8565178461340163,0.0,0.0120640284503302,0.0250572868156203,,0.0,0.0348393243014028,0.4879542324049906,0.0,CCCCCCCCC=CCCCCCCOC(C)=O,3,1.450925828,CCCCCCCCC=CCCCCCCOC(C)=O
1221,0.5741049362742989,0.7161556729277603,0.0268690987549238,0.3025373283149254,0.502926565969098,0.0471633897729119,0.0109254851300227,0.0502271672076436,0.3472764707901167,0.4124353458490173,0.0578631915832049,1.0,0.5754306852122406,0.3572620231836509,0.16322717286637,0.9500928354553324,0.0059250464290919,0.3798928359058292,0.024378154127979,0.0875531072784663,0.8566093320560983,0.0167050473711174,0.0385984947967008,0.1462812926334466,0.0157480532667784,0.0232531462657987,0.034847029909834,0.4879082455968607,0.1050946768890923,CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1,2,2.664184793,CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1
9798,0.5747150482513559,0.7329416696220421,0.0259268789960212,0.3423180536418562,0.423869302283284,0.0471633897729119,0.0098840717630083,0.0305269638591037,0.3488884229008489,0.4437349102282097,0.0205244918101572,1.0,0.6278189788561824,0.3581527774900337,0.2035089470702378,0.9545895742397876,0.0118500928581839,0.4139417295728546,0.0235232844237711,0.0271096853185327,0.8568396958849102,0.0084593446035109,0.0312486835779926,0.1022017070515697,0.0426752498792811,0.0046831970833925,0.0348577472402241,0.4878635258450886,0.0793226128514908,CCOC(=O)c1ccnc(C(=O)OCC)c1,2,1.909258078,CCOC(=O)c1ccnc(C(=O)OCC)c1
10168,0.4399839005393704,0.7107032480899145,0.011662938696332,0.322406442939065,0.3385720945021622,0.0243535917590549,0.0106757993400599,0.0185822838497767,0.352709798421431,0.3343150770554189,9.134120781371808e-05,1.0,0.5303441805156587,0.3574631244651802,0.1854275736169537,0.9510662559732256,0.0,0.3827200795116198,0.0105817065067078,0.0,0.8535986727858,0.0063445084526332,0.0123014344399418,0.0490511187960401,,0.0069812980203296,0.0347571848588696,0.4882128725743859,0.0,OCCOc1ccccc1,2,2.002888832,OCCOc1ccccc1
3852,0.9956566631674232,0.959922926692926,0.0423484233654664,0.2341742133764864,0.5734809383273517,0.09438421971566,0.0108588655951317,0.0532273314223477,0.3488290476872809,0.4101271019989583,0.1336576122056584,1.0,0.5597018123509394,0.3575771981922953,0.1769818081887343,0.9515928479774212,0.0638910547059705,0.4196169584425712,0.0384224421256801,0.1553364084170186,0.9951933066076044,0.1070600479184813,0.0484372484359992,0.2869002309073514,0.1198428433744635,0.0742681075215429,0.0608288034172152,0.4132593763024134,0.0,CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,2,2.100882951,CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C
2642,0.5741048177339014,0.7405117561189184,0.0128031037827352,0.3115797002648226,0.5204695068327736,0.0118621935246749,0.0117646183372079,0.0308352895099682,0.349144571980123,0.3429099815032846,0.038731355634728,1.0,0.5097436170696397,0.3568256181410163,0.2057866152899228,0.9479905932838782,0.0,0.5471243366268854,0.0116161706865896,0.1388656266505999,0.8556429021030147,0.0480956428310744,0.0200600339817518,0.309552156571972,0.0540150152844041,0.0280182453147625,0.0348051667434832,0.4880206906363656,0.0988112765949863,Cc1ccc(C2=CCN(C/C=C/c3ccc4c(c3)CCC(=O)N4)CC2)cc1,2,2.855,Cc1ccc(C2=CCN(CC=Cc3ccc4c(c3)CCC(=O)N4)CC2)cc1
3264,0.9965235545789785,0.9361827278233948,0.0355470219125477,0.2750033778385005,0.4820897209447976,0.0823515222048698,0.0111720623483141,0.0215831932869713,0.3472655197217106,0.4735003057639479,0.009205005846731,1.0,0.7394578333541386,0.357208880696392,0.2720694350742121,0.9498803332017566,0.0232846357662401,0.587408944695202,0.032251575941524,0.024880933399369,0.9966180232106884,0.0268670074101802,0.0468656095540028,0.1893917350624096,0.0956728887406726,0.0104719470304945,0.0608763473788877,0.4131882045130448,0.0589053294185477,O=C(O)c1cc(O)ccc1Nc1ccc(O)c(C(F)(F)F)c1,2,2.495864737,O=C(O)c1cc(O)ccc1Nc1ccc(O)c(C(F)(F)F)c1
12943,0.9965245534087022,0.9422182899980543,0.0574516518537579,0.0300545321904547,0.5300055348408844,0.1012850024573647,0.1359163746636219,0.0574277479619456,0.3490325218434011,0.4931603418767001,0.0166212461085717,1.0,0.8595598347429533,0.3586730445961569,0.2511716138416299,0.8468440111419057,0.039306044773253,0.3927623923121409,0.0551355040318959,0.0271096853185327,0.9966193073748882,0.0215322900275122,0.0945693201095782,0.0838408120208917,0.0593759078265881,0.0078247811925409,0.1745470897249687,0.4131877295046666,0.2184810744514236,COc1cc(OC)nc(NC(=O)N=S(=O)(O)c2ncccc2OCC(F)(F)F)n1,2,1.941865085,COc1cc(OC)nc(NC(=O)N=S(=O)(O)c2ncccc2OCC(F)(F)F)n1
4256,0.5748952856003886,0.9377888818391772,0.0190225459728023,0.2522815890132697,0.5644081805123032,0.0235816948864559,0.0111460618476639,0.0696902759368944,0.3491176434745301,0.4640428740791658,0.1410900987139753,1.0,0.51723867140245,0.3571305539418016,0.1394973879166163,0.9494768861634248,0.0,0.461859602087078,0.0172590291122644,0.1366654931680746,0.856618359549679,0.1120536025786027,0.040874664190868,0.1665566292419061,0.0531290427330158,0.0941202759603615,0.0348395413475235,0.4879534680392486,0.151835734642713,CN1CCC2(C)c3cc(OC(=O)NCCCCCCCCCCN4CCCCC4)ccc3N(C)C12,0,4.500807572,CN1CCC2(C)c3cc(OC(=O)NCCCCCCCCCCN4CCCCC4)ccc3N(C)C12
7014,0.5740677215716323,0.9390226412887398,0.0226568221857123,0.0205640180347146,0.4821271035769956,0.0576856568244095,0.1429085237458756,0.0381041751078563,0.3490683457529623,0.4734105737492259,0.038263808228407,0.8692120817645426,0.6970325484948805,0.3572206614679438,0.2001203563018984,0.8270241046964296,0.0126412114032163,0.3877955135729491,0.0356064007471129,0.1454674109835199,0.8566924255745545,0.0514704013165773,0.0515703060389344,0.0884772892282439,0.0456588129002588,0.029405360275171,0.1748346435641571,0.4879195108475844,0.05926759357856,COP(=S)(OC)N(C)C(=O)Oc1cccc2c1OC(C)(C)C2,1,3.362177004,COP(=S)(OC)N(C)C(=O)Oc1cccc2c1OC(C)(C)C2
4396,0.575033416841279,0.937856754774787,0.0233140006730141,0.0188792513874646,0.3678058843556072,0.0351207343328839,0.1406055888540893,0.0376375413907327,0.3513574724091438,0.4037506609957788,9.134120781371808e-05,0.8785279169901884,0.7900009015676743,0.3637131405884228,0.1914396231843797,0.8360861482155478,0.0057297577666076,0.5330454762329424,0.0428512418957992,0.061935490103266,0.8541509481545174,0.0,0.0436814606737687,0.0129087470659252,,0.0,0.174664552110808,0.4881191062583472,0.0959195861316027,C/N=C(\O)CSP(=O)(OC)SC,1,3.360333971,CN=C(O)CSP(=O)(OC)SC
259,0.4413918227417783,0.7107033488264283,0.0067578534808685,0.31516165685488,0.3385720945021622,0.0118621935246749,0.010943447339634,0.0064171610508044,0.3417851626158448,0.3150129509422961,0.0190403006249754,1.0,0.4810624671674383,0.3572471136363026,0.1993293912215254,0.9500491381991444,0.0,0.5331515196839468,0.0061313553995079,0.0280895348853616,0.8546094334290011,0.0063445084526332,0.0056879706028292,0.0605072640948545,,0.0069812980203296,0.0348049500111575,0.4880212638159739,0.0,O=CCCc1ccccc1,3,1.2526200509999998,O=CCCc1ccccc1
6275,0.4429332564154395,0.7371594093922282,0.0171697777073972,0.2730705926605969,0.4530642944960679,0.0354438884111308,0.0098744909457204,0.012131138249959,0.348914757822879,0.4231579991481992,0.079597656839415,1.0,0.4863852587454007,0.3582996323685481,0.139413286768791,0.9551788933888762,0.0059250464290919,0.4772517768866782,0.0155780248199565,0.0,0.8573335151158173,0.0265648722283537,0.0182341045578524,0.1327794193299306,0.0905178284070806,0.0119392708352356,0.0348667363093158,0.4879423260118679,0.0,CC(=CC(C)CC(C)CC(C)C)C1CC(=O)OC1=O,2,2.018963065,CC(=CC(C)CC(C)CC(C)C)C1CC(=O)OC1=O
10445,0.5732445138239453,0.7033420263260498,0.0183099427938003,0.2889427846587689,0.204328640270571,0.0126340903972739,0.005304965699574,0.0180110922189059,0.3521601520351288,0.2566924267727505,0.0193148488112453,1.0,0.5572116835898746,0.3624218525304785,0.0749787823296634,0.9752856561687718,0.0,0.6938270977214767,0.0166124889998383,0.0286317194552897,0.7113010613294094,0.0,0.0110347399689586,0.0129087470659252,,0.0,0.0347353272366692,0.4883122701088851,0.2082107903580994,CC(O)CN,2,1.641,CC(O)CN
11609,0.9969867557175888,0.9365264747934916,0.0586314060056612,0.2752501284495941,0.667332111629209,0.1141666828206438,0.0661521138868991,0.0223297589565691,0.3488888541253468,0.4736784730174384,0.0183186704856483,1.0,0.7670732179798025,0.3558915224878525,0.3319743819426333,0.9434210245922278,0.0464459416636315,0.5366927465679501,0.0531958836946175,0.0471268450854866,0.9970908839837388,0.0913981633886228,0.1221877451985895,0.0,0.505255184186881,0.034952356255103,0.2040282289573857,0.4130334295721263,0.1243228451220548,O=C(Nc1cc(Cl)c(NC(=O)c2cc3ccccc3c(N=Nc3cc(C(F)(F)F)ccc3Cl)c2O)cc1Cl)c1cc2ccccc2c(N=Nc2cc(C(F)(F)F)ccc2Cl)c1O,2,2.529214585,O=C(Nc1cc(Cl)c(NC(=O)c2cc3ccccc3c(N=Nc3cc(C(F)(F)F)ccc3Cl)c2O)cc1Cl)c1cc2ccccc2c(N=Nc2cc(C(F)(F)F)ccc2Cl)c1O
10713,0.1371472342349915,0.7285358185500435,0.0,0.2881086656798086,0.339655642293069,0.0,0.0104511286408286,6.257541731269304e-05,0.3529546484159804,0.2581429105752592,0.0496900265284907,1.0,0.374577300826533,0.357751024083574,0.1312192054314444,0.9525142108194043,0.0,0.5952105234236038,0.0,0.0,0.5760811665663402,0.0115556796277628,0.0,0.0912074114891395,0.0190096627068851,0.0090689721554932,0.0025848466252452,0.7866212746824359,0.0,CC1=CCC(C(C)C)=CC1,2,1.572005395,CC1=CCC(C(C)C)=CC1
8837,0.4410081108258092,0.7066555516824988,0.0109622122369801,0.0599295214217497,0.520033177151541,0.0335766908642588,0.1355710570920987,0.020098969839341,0.3524254231292273,0.3529273807601177,0.1750845495178147,1.0,0.4632341036007011,0.3607711898542426,0.1015145465633702,0.8720939781466411,0.0085386108424209,0.5404276549263649,0.0148273199116395,0.0,0.8539666880111163,0.0,0.0277614799636876,0.1399651920185186,0.0072535438822354,0.0,0.1650565712306213,0.4882693808939269,0.0,CCCCC(CC)COP(OCC(CC)CCCC)OCC(CC)CCCC,3,1.829452144,CCCCC(CC)COP(OCC(CC)CCCC)OCC(CC)CCCC
3990,0.4410800458910207,0.7420688355639948,0.0262792216789722,0.2584378137464269,0.5666902531965647,0.071231597206179,0.0114012575010644,0.0496224110037326,0.3526651189675241,0.3837151598670794,0.084864209891107,1.0,0.5202729026200987,0.3572745836566935,0.1942046470216755,0.9501787837200596,0.0304782262979326,0.5003547528895091,0.0238429625904707,0.0289035036829259,0.854303198227844,0.0544289734714327,0.0399344727594111,0.3830717124251583,0.1178852604159002,0.0391207691614196,0.0348091026821891,0.4881266321392712,0.0,CCOC1OC(C(COCc2ccccc2)OCc2ccccc2)C(OCc2ccccc2)C1O,3,1.679915655,CCOC1OC(C(COCc2ccccc2)OCc2ccccc2)C(OCc2ccccc2)C1O
4037,0.5747181156402779,0.9368505742524744,0.0246719056196678,0.26008893918978,0.4782395629368403,0.0362157852837298,0.011871814725591,0.0229759964532162,0.3473105137645009,0.4039448100582488,0.0666872473541497,1.0,0.5566609402974493,0.3565044484105435,0.187753463993741,0.9464422051435804,0.0114845687697843,0.5025822870659772,0.0223846554479984,0.0476976480920531,0.8556691671980379,0.0617362624431415,0.0251118696756594,0.2118684865393112,0.0947899944149648,0.0263278201185753,0.0348405511158787,0.4879384736510845,0.0626715553104802,CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,1,3.48529695,CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3
12843,0.4422970913111423,0.9379381463957002,0.0140659949721886,0.256531342755829,0.5127698128194799,0.0353011962482369,0.0662907952612877,0.0060968568336358,0.3491061246147713,0.3999432908670746,0.0302735197050079,1.0,0.5815738075844644,0.3572628259655219,0.2453040355169664,0.9500802069184155,0.0,0.4113420795949305,0.0127619834413893,0.0,0.8565428331911455,0.1474647447025123,0.0306895071287047,0.2132876221291535,0.0771232744034252,0.1694094353208504,0.2040149932987441,0.4879394510223658,0.0,CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cccc(Oc2ccccc2)c1,1,2.983442639,CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cccc(Oc2ccccc2)c1
10960,0.4404986767599432,0.9358576363426936,0.0172291613056473,0.2630058167911718,0.4012932230342173,0.0468780054471241,0.0065654473257524,0.0514594012104654,0.3552332070549666,0.3251878675217599,0.0370541652294952,1.0,0.5324292206495541,0.3614812314971914,0.1340534963092309,0.9706904024613988,0.0,0.496923398342981,0.0156319031626587,0.0,0.8539924006534902,0.0265298193667373,0.0257227831092338,,,0.030963407730069,0.0347828126823587,0.4881886303791226,0.0,CC1(COCCOCC2(C)CO2)CO1,3,1.4331497030000002,CC1(COCCOCC2(C)CO2)CO1
6143,0.4422721603251274,0.7078349556372057,0.0104119242265286,0.2984155598671867,0.5302423836493586,0.0235816948864559,0.0077028063847675,0.0127756549743119,0.3491173280051127,0.3898570318796114,0.2479120048160983,1.0,0.4116180370639238,0.3609476158941769,0.0993231651829143,0.9681385510373496,0.0,0.4102353349593635,0.0094466694204486,0.0280895348853616,0.8565189021810612,0.0,0.0124554537514058,0.0529656476808315,,0.0,0.0348393549483758,0.487954105757014,0.0,CCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCC,3,1.675684081,CCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCC
8120,0.5761748413924901,0.71072641717944,0.0173558463152477,0.3110362864948213,0.3199667788572504,0.0,0.0054872818777705,0.0163336137992941,0.3527100143131459,0.3213813440905075,0.0192231771562905,1.0,0.5478968668201051,0.3620926855904108,0.1422992400190493,0.974412700888755,0.0,0.4695832715633345,0.01574684362709,0.0828510900923551,0.7156973932987017,0.0063445084526332,0.0194395998116139,,,0.0059238278059911,0.0177035668722115,0.5351719432924434,0.4065715221539075,NCCCn1ccnc1,2,1.847097598,NCCCn1ccnc1
12817,0.5732454232370598,0.7400874839539087,0.0103010748431283,0.2822968305209721,0.3444451553734658,0.0,0.0112616453525405,0.006170181927118,0.3548459551962645,0.2903177876958847,0.0279555612722805,1.0,0.4760734024146611,0.3570805523407579,0.1850720862199947,0.9492349294432546,0.0,0.5879777637312498,0.0093460965140712,0.0264315859727644,0.5931704296646532,0.0350128756908236,0.0058704410274425,0.123848503844629,0.0274166778706938,0.0332528979034752,0.0174248525396238,0.5357766441311319,0.1105001517847348,NC1Cc2ccccc2C1,1,2.611267062,NC1Cc2ccccc2C1
12407,0.5959005660724619,0.7594752252174704,0.0154714067974425,0.3247788698522116,0.4296082084609736,0.011719501361781,0.0109214903933417,0.0099495211309335,0.3545310403307289,0.3923165196686342,0.0199652727488814,1.0,0.6046974941728638,0.3572606029384568,0.2159984851014446,0.9500810288602456,0.0,0.4320036053402589,0.0140371042186742,0.0838023212225456,0.8539687932902892,0.0499839048531477,0.0275154722371729,0.1103511721442744,0.0688376228619024,0.021870875097482,0.0347527605882531,0.4882400670705515,0.242348314502539,Cc1nn(C)c2c1NCc1ccccc1O2,2,2.199416357,Cc1nn(C)c2c1NCc1ccccc1O2
11682,0.4541915601591964,0.7084432786087558,0.0281319899443773,0.2984154148566044,0.5629940276091752,0.0713481276473884,0.0077100148163332,0.0258649057631022,0.348866863324596,0.5820651471610023,0.2479120048160983,1.0,0.471151129823354,0.3609498242993635,0.112308913405826,0.9681581555393032,0.0122194544871628,0.4482663940045568,0.0255239668827786,0.0,0.8677820748203954,0.0,0.0380731926545988,0.079347101109858,0.0048356959214902,0.0,0.0356083793140315,0.4829806977430321,0.0,CCCCCCCCCCCCCCOC(=O)OOC(=O)OCCCCCCCCCCCCCC,2,2.272137824,CCCCCCCCCCCCCCOC(=O)OOC(=O)OCCCCCCCCCCCCCC
6085,0.3450498739461474,0.9349709864905598,0.0,0.0207330911841688,0.2930570363628807,0.0,0.6409998468750289,0.0120751197204116,0.3524221837061264,0.4014362658446943,0.0184844089348884,1.0,0.6969282502029283,0.3627450223902523,0.3509334641071288,0.4905702822792076,0.0059586816922515,0.7227006087030895,0.0,0.0257235867297421,0.3049072534919012,0.0,0.0292337349621481,,,0.0,0.2040615110116943,0.7945424829378291,0.0,ClCCC[Si](Cl)(Cl)Cl,2,2.595510563,ClCCC[Si](Cl)(Cl)Cl
5833,0.4423304220235686,0.7299426052021202,0.0140659949721886,0.3486012067983788,0.372594811789681,0.0353011962482369,0.0109137504726883,0.0204712327811161,0.3490408809523802,0.4194157699139391,9.134120781371808e-05,1.0,0.5597969873106867,0.3572563209416464,0.2076249197266738,0.950030854120489,0.0,0.3751014930694388,0.0127619834413893,0.0,0.8565379086654445,0.0094099417609976,0.0182159477671079,0.0912074114891395,0.0190096627068851,0.0060459814369954,0.0348426928393825,0.4879348546055022,0.0,COC(=O)c1ccc(OC)cc1,3,1.345507038,COC(=O)c1ccc(OC)cc1
11291,0.4402821411748465,0.7381872504313841,0.0480532077040321,0.2599921599433034,0.3686470853775571,0.0758045423836435,0.0065123019240349,0.0690744778357842,0.3524252994539285,0.3541329646343363,0.0361190704168532,1.0,0.5678713542842355,0.3613746826986068,0.1217316392631894,0.9699392760496068,0.0373506280921243,0.6893157393849143,0.0435983549146027,0.0,0.7120804779915503,0.0,0.034179012472321,0.0466574788514509,0.0575264994862477,0.0,0.0347824719302833,0.4882574973658665,0.0,OCC(O)C(O)C(O)C(O)CO,3,1.260438199,OCC(O)C(O)C(O)C(O)CO
12091,0.5743382436175091,0.7521562571012961,0.0062194421900671,0.1188472235180306,0.4857947070977054,0.011719501361781,0.1356457866423034,0.0396837738741894,0.3524377796635777,0.354329369218761,0.0240132426254404,1.0,0.5761002612544123,0.3574139061067879,0.2003313664865175,0.8492505731869041,0.0,0.3753091582810852,0.0147303388947755,0.0980037038036906,0.8535879784439597,0.035421707009855,0.0275326004541727,0.2181424498293991,0.0628104440521866,0.0187328758866676,0.1745017002447115,0.4882211305625117,0.121819388588024,COc1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2,2,2.634234263,COc1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2
7089,0.5745825202159491,0.9377894674034416,0.008008867950672,0.2513870292525852,0.4846854824266904,0.0237255842306579,0.0110601828427066,0.0367288916020242,0.3552341499720965,0.3575041918814599,0.0841520155861297,1.0,0.4641941280503688,0.3571966165019826,0.1379007262481148,0.9497914736551684,0.0055595223406923,0.522362689457877,0.0072663924857671,0.0842686046560849,0.7121784641394279,0.0222373995836733,0.0135262595148883,0.1370021399272113,0.0072535438822354,0.0756407638879002,0.0347353950814712,0.4883121381774078,0.0645760566432882,C[N+]1(CCC(O)(c2ccccc2)C2CCCCC2)CCCC1,2,2.487704437,C[N+]1(CCC(O)(c2ccccc2)C2CCCCC2)CCCC1
2808,0.4413914802978957,0.5063098201342278,0.0067578534808685,0.3190383583530323,0.2363822512865371,0.0118621935246749,0.0084326083977875,0.0064171610508044,0.3415462183338384,0.3132690904196059,0.0190403006249754,1.0,0.4924846045054522,0.3595156799810288,0.1426021339562097,0.9611378994074066,0.0,0.5331484200983915,0.0061313553995079,0.0280895348853616,0.8546091390581649,0.0,0.0056290790778658,,,0.0,0.0348049394356925,0.4880212957222574,0.0,C=CCCC=O,2,2.132497249,C=CCCC=O
7582,0.5732449672182016,0.7283897890248371,0.0263188107444723,0.2861962092513988,0.3568538620714234,0.0252681807945478,0.0109467995242699,0.0170027960624057,0.3525897083166951,0.337344959456319,0.0090982735100735,1.0,0.6031889676445242,0.357234543092859,0.1772298937866642,0.9499416897460564,0.0060587090966886,0.6199695390170099,0.0238788814856054,0.0286317194552897,0.7122151449855749,0.0115556796277628,0.0172815153220846,0.108712759096654,0.0190096627068851,0.0060459814369954,0.0347445987023777,0.4882607851405652,0.0969873809142091,NC[C@H](O)c1ccc(O)cc1,2,2.091783215,NCC(O)c1ccc(O)cc1
6488,0.5739816436592153,0.9390098580554548,0.0221065341752607,0.0205637530157865,0.4584284978523719,0.0461088476255224,0.1429084732184352,0.0300843847938676,0.3489242325067523,0.4228166418570019,0.0205244918101572,0.8584619185430931,0.7338137505042872,0.3570662153158416,0.2372777721656601,0.8270244380399555,0.0183199120833945,0.5369672041103939,0.0351071281047394,0.0,0.8558974781007952,0.0549442366136861,0.0456328981330891,0.1070403503444903,0.0615483608011545,0.0262001326249781,0.1748346415843865,0.4879716171930657,0.0729449252097757,CCOP(=S)(OCC)N1C(=O)c2ccccc2C1=O,2,1.783242385,CCOP(=S)(OCC)N1C(=O)c2ccccc2C1=O
4956,0.5746770882016408,0.9375032343480996,0.0233813020843642,0.2449658813073507,0.4942116324707,0.0590267804788949,0.0110056297962017,0.0674448062487957,0.3491276435607604,0.4116021067777253,0.0726240029423552,1.0,0.5635303554167406,0.3572155336955434,0.1769868049304823,0.9498888786303782,0.0058740282821991,0.4135840613830021,0.0212136994666043,0.0561790697707233,0.8565670029039025,0.1921259336260765,0.0326397171146079,0.2049823225075828,0.1401111639669332,0.1675118416320613,0.0348432802717412,0.4879313108925898,0.0612406450409099,C[N+]1(C)[C@H]2CC(OC(=O)C(CO)c3ccccc3)C[C@H]1[C@H]1O[C@@H]21,2,1.971484594,C[N+]1(C)C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12
6516,0.9961203699673262,0.937937959962515,0.0140659949721886,0.2565519981761472,0.5049155832671899,0.0787506062327344,0.0111902827058711,0.013284044807376,0.3490778071673063,0.4359310614922048,0.0502391229010304,1.0,0.6311239945323899,0.3570699956279899,0.2035545854609271,0.9491540553143444,0.0590556284054735,0.4163761485207979,0.0127619834413893,0.0311036371654511,0.9956878298458866,0.1346764085636293,0.0422675561874361,0.1186410186963425,0.1800933143868723,0.1521768792599991,0.0608561655775888,0.4132060471435063,0.0,CC=CC1C(C(=O)OCc2c(F)c(F)c(COC)c(F)c2F)C1(C)C,2,2.012652866,CC=CC1C(C(=O)OCc2c(F)c(F)c(COC)c(F)c2F)C1(C)C
4572,0.5911807491544077,0.7250564014959285,0.0165878184445456,0.2960784730804534,0.2941487800783422,0.011719501361781,0.0039420427583727,0.0257332764311133,0.3418070562832939,0.2976886712630366,0.0194977253425604,1.0,0.6459937053042618,0.3636619867855691,0.1166336614016986,0.9814435275923752,0.0,0.5116346452177907,0.0150500170614751,0.061935490103266,0.8586066694073996,0.0,0.024479075340172,,,0.0,0.0349007607772406,0.4858764028277552,0.3007081286622282,COC(C)N(C)N=O,1,2.69217102,COC(C)N(C)N=O
11548,0.574674958625397,0.9352024601271828,0.0,0.259337648380932,0.4927648543137876,0.011091493833384,0.0109288262389847,0.0254591729411071,0.3526078686914581,0.36886511418961,0.1336590292518519,1.0,0.4039165086900684,0.3572734853286911,0.1127328377432554,0.9501844672391828,0.0,0.5227723130287272,0.0,0.024338748829441,0.5754776320720912,0.0063445084526332,0.0073651274542326,0.0514010342320272,,0.0069812980203296,0.0175632147255595,0.5354331355480679,0.0577645201472183,CCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1,1,3.011372012,CCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1
4201,0.9958101936895444,0.9400810908279223,0.0388487499752568,0.0313304992684186,0.6043085120888774,0.066275614612174,0.1359126929100136,0.0358601915686096,0.3467062690032788,0.4252348022768368,0.0197823962175663,1.0,0.7633673093141324,0.3567481241235499,0.3102596577959705,0.8464657216051811,0.0442683201752075,0.5007555477552819,0.0382572152080601,0.1240943426830713,0.995352143525799,0.0892628618033687,0.0813252743661437,0.5133155651961697,0.370870966101516,0.0340943560545208,0.2040194044605038,0.4132079116294385,0.092573976715482,CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(C(=O)c3c(Cl)cccc3Cl)c3ncc(-c4ccc(Cl)cc4)cc23)c1F,2,2.381976427,CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(C(=O)c3c(Cl)cccc3Cl)c3ncc(-c4ccc(Cl)cc4)cc23)c1F
4858,0.5760893546539425,0.7521385678224123,0.0144183376551396,0.3010320543773365,0.4292357402208575,0.0,0.0112483918178543,0.0193189926631954,0.6348677458524753,0.3181828497702836,0.0379892600421372,1.0,0.5209648743110953,0.3569857139396353,0.1810113897928407,0.9488084632262264,0.0,0.5522296962136565,0.0130816616080889,0.0535126528546587,0.7164794824318498,0.0272792281255062,0.0202178317407687,0.167353080529782,0.0456588129002588,0.0249230832162078,0.0176899694689827,0.5352395743154836,0.2378519630882042,c1cc2c(c(NC3=NCCN3)c1)CCCC2,1,3.054290429,c1cc2c(c(NC3=NCCN3)c1)CCCC2
10499,0.5741565942884417,0.7522434294235691,0.0184524634296007,0.1191315999468541,0.4442637514216965,0.0354438884111308,0.1356644573552659,0.0305951153746238,0.3472289680008955,0.4709342067736016,0.0379647779658519,1.0,0.6366016615944823,0.3570073038608176,0.1980219461862051,0.8489770888137359,0.006048062309157,0.4619938762516764,0.0258292774914243,0.0825380723239191,0.856690901110948,0.0166750357136659,0.0311736230449663,0.0731742453890186,0.075581710107744,0.0045344860777466,0.174502608405324,0.4879131518775882,0.07126594843895,CSc1c(C)cc(OC(=O)N(C)C(C)=O)cc1C,1,2.749,CSc1c(C)cc(OC(=O)N(C)C(C)=O)cc1C
523,0.602717407227708,0.9409884618977012,0.0638729982778756,0.0322146305937671,0.5369479830628621,0.0692208829634841,0.1359167414873846,0.0295328129185959,0.3455472162660166,0.4518601331986956,0.0073150520623366,1.0,0.7323522205493777,0.3572300705395846,0.2872420790971865,0.8461927693554788,0.0159681533776035,0.5308232962603818,0.0609615488227581,0.0,0.8557405761855612,0.03286865724885,0.0684479043791004,0.2430632367850562,0.074945346280437,0.0173279363892382,0.1745516976118825,0.4878461690614365,0.1712396612068153,O=C(O)c1cc(N=Nc2ccc(N=Nc3ccc(S(=O)(=O)O)cc3)cc2)ccc1O,3,1.754766118,O=C(O)c1cc(N=Nc2ccc(N=Nc3ccc(S(=O)(=O)O)cc3)cc2)ccc1O
664,0.5815817719287504,0.9389860488015844,0.0256695500702705,0.0205624548915803,0.4685895786365016,0.0345652543005936,0.1429084813915048,0.0229927234490078,0.3473421670225208,0.4342014058962073,0.0382638082284071,0.8873329979270594,0.7560067194703846,0.3572407803948252,0.2291620763552661,0.827024418462525,0.0114799567110164,0.4386803518213447,0.0383398286668701,0.134679952363953,0.9952013766222436,0.031896209278509,0.0528929587275872,0.1048122863413933,0.0239506741958061,0.0310467207584521,0.1748346422488929,0.485286311633967,0.1325475907435589,O=[N+]([O-])c1ccc2c(c1)COP(=S)(N1CCCCC1)O2,1,3.099408518,O=[N+]([O-])c1ccc2c(c1)COP(=S)(N1CCCCC1)O2
11876,0.574104336709804,0.9356491685741554,0.0164571745283952,0.2580881421762323,0.4583080122210671,0.0235816948864559,0.0109470963677192,0.0433013899432811,0.3491623755312011,0.4600834313800146,0.0367796170432253,1.0,0.5704232273132908,0.3572502080827119,0.1777601702210796,0.9500654787540732,0.0,0.4342035882299731,0.0149314847075303,0.1420742281365924,0.856615315568361,0.0459509950588138,0.0266523905981003,0.0819596260518769,0.0018133859705588,0.0334621439467752,0.0348394472694747,0.4879538631190816,0.1394028855430669,O=C1NCC2(CCN(CCc3ccccc3)CC2)O1,1,2.775054459,O=C1NCC2(CCN(CCc3ccccc3)CC2)O1
2994,0.1406114420107294,0.7294938776174964,0.0,0.3470884328339916,0.3203385613453064,0.0,0.0112842802515042,6.257541731269304e-05,0.3473831282947258,0.2914716157034936,0.0103079165089854,1.0,0.3889037053589472,0.3569636327601636,0.194526716823808,0.9486630750627312,0.0,0.5915299170895938,0.0,0.0,0.587302925778987,0.0051802694592421,0.0,0.0612533319278681,0.0145070877644708,0.0069812980203296,0.002790907540117,0.7853607447499769,0.0,C=C(C)c1ccccc1,2,1.382344231,C=C(C)c1ccccc1
1529,0.9958087930737832,0.9409702847973233,0.0199014232269047,0.0313043197411018,0.4657895840063563,0.0425512275628241,0.1359314426480228,0.01993409327141,0.3457579436097305,0.406496320630276,0.0097486974477096,1.0,0.7656624259818264,0.3574333398975849,0.2541162245019446,0.846127220152712,0.0214971535897492,0.5224900231044036,0.0210664319965517,0.0807582529490316,0.995348302089234,0.0217613412925342,0.0441151290414542,0.1385022385947475,0.0316580526978606,0.0106436637087767,0.1745508685136856,0.413207911629431,0.1318420644513747,CS(=O)(=O)N(Cc1cccnc1)c1ccc(F)cc1F,2,2.448140371,CS(=O)(=O)N(Cc1cccnc1)c1ccc(F)cc1F
997,0.4421500661463566,0.7097795803136887,0.0140659949721886,0.0546710107950682,0.3338920109842428,0.0336788742236962,0.1356942070127944,0.0124033920325368,0.349093578867242,0.5174837496389467,0.0589715070170204,1.0,0.5802903161838924,0.3622396627100103,0.1160840066671958,0.8703361311518588,0.0081936662536493,0.5401519703756961,0.0211921481295235,0.0,0.8546244582857577,0.0,0.0253338489769053,,0.0036267719411177,0.0,0.165076374073025,0.4881262468759388,0.0,CC(C)O[PH](=O)OC(C)C,2,1.990069721,CC(C)O[PH](=O)OC(C)C
2532,0.4404208703363319,0.9380991333393708,0.0109622122369801,0.0276637802439213,0.4426465452229954,0.0328512176329117,0.6409655556767158,0.0259489026291219,0.3418177833550381,0.5406959588789341,0.1168350290473664,1.0,0.509945519547822,0.3604377517987195,0.1249819099399424,0.4909010282212499,0.00873915549145,0.489205110204489,0.0099459420628221,0.0,0.8543217631840534,0.0,0.0271909290128348,,,0.0,0.139924311985472,0.488279725025448,0.0,C=C[Si](OC(C)(C)C)(OC(C)(C)C)OC(C)(C)C,2,2.048,C=C[Si](OC(C)(C)C)(OC(C)(C)C)OC(C)(C)C
13322,0.5736088180948646,0.7148061676165356,0.0195292860112037,0.2978476178525293,0.3988977150794286,0.0244962839219488,0.0660277103319461,0.0111961671869409,0.3491144343458487,0.3675225038550878,0.0103079165089854,1.0,0.6754587963910964,0.3574361563963846,0.2431514571262269,0.9509707336537486,0.0,0.5584745400570974,0.0177187909699897,0.0734770757811754,0.8556436311734584,0.0125062767852494,0.0239482499222809,0.1079727623779402,0.0252452654658065,0.0060459814369954,0.2040017839631378,0.4880122788818253,0.0896693791431304,C/C(Cl)=C/C(=O)Nc1ccc(O)cc1,2,2.127,CC(Cl)=CC(=O)Nc1ccc(O)cc1
12954,0.442270198435581,0.7265385054197006,0.0104119242265286,0.2899754229288752,0.4179518585879671,0.0235816948864559,0.0098217978225394,0.0127756549743119,0.3490225895720112,0.3927588939877311,0.0701231771308342,1.0,0.463089744505385,0.3583754837913388,0.1282523216128265,0.9555644571736358,0.0,0.415076778322889,0.0094466694204486,0.0,0.856519986479614,0.0,0.012280495741732,0.0812637474876534,0.0205586412557332,0.0,0.034839289015459,0.487954307833557,0.0,CC(C)=CCC/C(C)=C/COC(=O)C(C)C,2,1.651944455,CC(C)=CCCC(C)=CCOC(=O)C(C)C
5092,0.5761575195952309,0.7140787173898403,0.02182149290366,0.3284352011591034,0.4365542108382749,0.0244962839219488,0.011321421352499,0.0209140110238597,0.3473605064470859,0.4172057623558076,0.0097486974477096,1.0,0.6148411707230262,0.3569406021086928,0.2390567806421414,0.948550011429496,0.0059250464290919,0.4739637326771852,0.0197984949982938,0.1094322021023306,0.8556562174595572,0.0155408083777263,0.0251528403765286,0.1320033068426837,0.011514283189158,0.0119698092429866,0.034838586931131,0.4879527985177533,0.1537547260242434,O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1,2,1.7389019680000002,O=C(O)C=Cc1ccc(Cn2ccnc2)cc1
6762,0.5747659344447917,0.7572099269707275,0.0345335418357449,0.2827437872653146,0.5155725883542018,0.0591682754604807,0.0111577637620855,0.0782467058658259,0.3488826946852691,0.4024406353757431,0.0279555612722805,1.0,0.6494676478699815,0.3570662153158414,0.2218900309548375,0.9491195514329176,0.0235871886462672,0.4962360678809627,0.0313320522260735,0.085352973795941,0.8562412363587628,0.0761940449740997,0.0527077500352127,0.2388643486462601,0.1219476407558629,0.0385098123685673,0.0348388885528977,0.4879701221022882,0.1608265871543978,O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1CN1CCOCC1,3,1.650023244,O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1CN1CCOCC1
926,0.4422706576371926,0.7298747774162836,0.0104119242265286,0.3091399867671457,0.4448147097788874,0.0235816948864559,0.0111687160264708,0.0127756549743119,0.3491768508258158,0.4182948853338172,0.0190403006249754,1.0,0.4925330247672419,0.3572472165880997,0.2177811497644537,0.9500499937734842,0.0,0.4146140748849097,0.0094466694204486,0.0,0.8565243725548631,0.0115247779118753,0.0125418037321661,0.1431168063059239,0.0140064392381388,0.0139625960406593,0.0348393008165612,0.4879542804744958,0.0,O=C(OCCCc1ccccc1)c1ccccc1,2,1.941266795,O=C(OCCCc1ccccc1)c1ccccc1
12387,0.4401199005292995,0.9365608035463646,0.0086145806528236,0.2581661583653178,0.4639703976844371,0.023439002723562,0.0109927717856685,0.0185738003401489,0.3526085968036044,0.3330996002713571,0.0866528505501722,1.0,0.4643473538548384,0.3572334857537064,0.1547880611642745,0.94994961091644,0.0,0.3842495109698786,0.0078159515813293,0.0,0.8538662113942663,0.0385368408595188,0.0131688840764494,0.1449633975372943,0.0170601060039653,0.0562475842956883,0.0347628620704129,0.4881919734792532,0.0,CCc1ccc(OCC=C(C)CCC2OC2(C)C)cc1,2,1.836330446,CCc1ccc(OCC=C(C)CCC2OC2(C)C)cc1
6838,0.995969244931218,0.7520610832180477,0.016017735901344,0.2955471345811523,0.3731382734578425,0.0574469869329732,0.3192039374014219,0.0174158702647717,0.352847649241547,0.5026936197361614,9.134120781371808e-05,1.0,0.8216298931178642,0.3269200462398242,0.3184115926859274,0.5149273480406907,0.0298101822845812,0.6334007179706094,0.0145327849715342,0.0,0.9955390276247084,0.0174717961865183,0.0354559837833724,0.0659836393778577,0.0512502846513989,0.0045344860777466,0.0608471937090581,0.4132054719557096,0.0,OB(O)c1cc(F)c(F)c(F)c1,2,2.184572937,OB(O)c1cc(F)c(F)c(F)c1
607,0.6024019738968314,0.7644893671794353,0.0325620063738395,0.2964637429569006,0.4995099169810744,0.0371303743192227,0.0660682448369397,0.0164210811358595,0.3473193618152946,0.4408384207224307,9.134120781371808e-05,1.0,0.7050128407278646,0.3558919865938235,0.3263641605542922,0.943419849691316,0.0116319290416429,0.536857494749563,0.0295432912483611,0.0455362232165648,0.8556603026068015,0.0403523938042467,0.0427550524150843,0.2449492211335267,0.1661991927708088,0.0152089350886782,0.2040105814023003,0.4879407527344628,0.1071989067057044,O=C(O)c1cc2ccccc2c(N=Nc2cc(Cl)ccc2Cl)c1O,2,2.062878482,O=C(O)c1cc2ccccc2c(N=Nc2cc(Cl)ccc2Cl)c1O
1135,0.1345623845371613,0.7396204626415765,0.0,0.2562306303095499,0.3497853476899203,0.0,0.0098294650950695,6.257541731269304e-05,0.6329686804994878,0.2550811030563164,0.0379892600421372,1.0,0.3818379285883065,0.3592012647074104,0.1540003174855146,0.9596073465400902,0.0,0.6514417624170705,0.0,0.0,0.4612510458784959,0.0875412673214383,0.0,0.1664562174547033,0.0615483608011545,0.107606129555876,0.0024310924257217,0.7889429559878562,0.0,C1=CC2C3CCC(C3)C2C1,2,2.301748903,C1=CC2C3CCC(C3)C2C1
8887,0.5735974186603505,0.7037156571316141,0.004762564579663,0.2855203538442974,0.3131462271604935,0.0,0.0066965514998571,0.0132945681030514,0.3524212595796746,0.2097114434576069,0.0409576424125007,1.0,0.416060281409977,0.3612804521484051,0.077880862143254,0.9698622259842464,0.0,0.6556984933584112,0.0043210430847147,0.0,0.569777492493566,0.0,0.0064453295021128,0.0298114743736508,0.0036267719411177,0.0,0.0174590097961214,0.5356920422787126,0.1348015109288366,CC(C)CNCC(C)C,1,2.699800765,CC(C)CNCC(C)C
3377,0.4422723225220715,0.9354314106555522,0.0104119242265286,0.2659762483020269,0.4533295731163477,0.0235816948864559,0.0109546524453589,0.0117588753081838,0.3418273299913402,0.4189654381200279,0.0579548632381597,1.0,0.4758431765765817,0.3572673668181796,0.1736646539891861,0.9501183660862608,0.0055595223406923,0.4212986728566448,0.0094466694204486,0.0,0.8566153503244952,0.0051802694592421,0.0125073097697998,0.1023716184267058,0.0125204055490876,0.0069812980203296,0.0348393317085788,0.4879542890333609,0.0,C=CC(C)(CCC=C(C)C)OC(=O)c1ccccc1,3,1.5371656930000002,C=CC(C)(CCC=C(C)C)OC(=O)c1ccccc1
138,0.3458606265191155,0.7099347947204697,0.0,0.2894438579043523,0.204328640270571,0.0,0.0663172532394497,6.257541731269304e-05,0.3518026819031589,0.3317894007704247,9.134120781371808e-05,1.0,0.5686047385017109,0.3607565390522284,0.4944415231367567,0.965814237516072,0.0,0.7047164799610923,0.0,0.024215163854356,0.5748640613519013,0.0,0.0165387673265194,0.0129087470659252,,0.0,0.20402249259497,0.7910134548958077,0.0,ClC=C(Cl)Cl,3,1.358136524,ClC=C(Cl)Cl
13105,0.9956563269573364,0.7491604356010092,0.0413903679803638,0.2686165559033473,0.4380461876685071,0.0478500346524532,0.0076821094116668,0.0390614565145486,0.3488935859418767,0.481193402001804,0.0367694943544893,1.0,0.757281917293105,0.3600847489812601,0.2105759031329016,0.963986621029356,0.0417967341736809,0.5054136816241284,0.0375532048634183,0.0280895348853616,0.9951933413126608,0.0440459284177559,0.0499548550652467,0.0914821786093379,0.0752348684251875,0.0228780871456584,0.0608287802952066,0.413259502446902,0.1547844729222776,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F,1,3.059,O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1F
2466,0.4413974907279541,0.7078248193289653,0.0067578534808685,0.3008820958785515,0.273497521298272,0.0118621935246749,0.0071896578969458,0.0059087712177403,0.3491642206433703,0.2881300744119687,0.0474637397507181,1.0,0.4758212299714663,0.3607539787770247,0.1341610678718667,0.9669946650441164,0.0,0.5202287874631595,0.0061313553995079,0.0561790697707233,0.8556366952666856,0.0089724899003046,0.0057991501845229,0.0392661070671372,,0.0192381951286237,0.0348050251110769,0.4880212344470217,0.0,O=C1CCCCC1,2,1.806,O=C1CCCCC1
8455,0.5959612564385097,0.9368242222176482,0.0246679467131178,0.2665741746706391,0.4874981240939675,0.0343675026457437,0.01152589720943,0.0278369569070141,0.35484310160254,0.3973403272408893,0.046986069655661,1.0,0.6308268229076774,0.3567641473032255,0.2192555422591534,0.9476568689062498,0.0057442031551818,0.3764148764261716,0.0223810635584849,0.0235634225427433,0.8558059735225669,0.0569837076735334,0.0411524477678735,0.1558661734330008,0.0336417009830163,0.0264816828521832,0.0348146311816601,0.487988203772389,0.176270136778282,CC1CCOC(Cn2cncn2)(c2cc3ccccc3o2)O1,2,2.476150246,CC1CCOC(Cn2cncn2)(c2cc3ccccc3o2)O1
9746,0.4423281771298033,0.7458654232928715,0.0300837308735327,0.2835735659419015,0.4701891519765669,0.0605693770427848,0.0109297718504204,0.0426278838654999,0.3473317200112378,0.4336353819336853,0.0572127676455688,1.0,0.5324334575958231,0.3572540055114916,0.1586459242797046,0.9500120907602622,0.0119837555257806,0.3846636642503728,0.0272947684129235,0.0289035036829259,0.8556878799815173,0.0094099417609976,0.030598045339009,0.1321978073101379,0.0391923478606474,0.0060459814369954,0.0348451030568757,0.4879229097109117,0.0,CCCCCCOCC(O)COc1ccccc1C(=O)O,2,2.139385522,CCCCCCOCC(O)COc1ccccc1C(=O)O
5672,0.5732458069026383,0.7298847827592211,0.0250677962746689,0.2766132407259862,0.3405675601603424,0.0244962839219488,0.0099763769928782,0.017366575494553,0.3472611674221209,0.4131976951847945,0.0279555612722805,1.0,0.6037008148187956,0.3593185790092946,0.158592433639858,0.9601815515593314,0.0119220905913562,0.5841109219221237,0.0227438443993462,0.0,0.8556553556239114,0.0279953641395305,0.016924666163144,0.0636530068348269,0.0426752498792811,0.0323663826050702,0.0348385478192861,0.4879529538061954,0.1079549792743951,C=C1CC1CC(N)C(=O)O,1,3.158516339,C=C1CC1CC(N)C(=O)O
11985,0.5741385294648496,0.7688585631390689,0.0158989687048437,0.2810218550358428,0.5170519581580573,0.0468780054471241,0.0121563691915999,0.0475049552766072,0.3524439445559124,0.3973166484055156,0.0279555612722805,1.0,0.5574649933929194,0.3563251297699423,0.1937661835906677,0.9454998302955328,0.0,0.3761403902590464,0.0144250282861299,0.0794020542574952,0.8541411076800708,0.0534017503990978,0.0326042031115727,0.2705812970263497,0.2582181922702772,0.0210398504073876,0.0347871398778495,0.4881693287122342,0.0520988508244789,COc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1C(C2)N(C)CC3,2,2.814362467,COc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1C(C2)N(C)CC3
1249,0.4425191886250321,0.7516579642215752,0.0291296343949801,0.2661530287657682,0.4852670338315105,0.0582345818579874,0.0110316260809156,0.0177892484344911,0.3472255376789286,0.4255868780237068,0.0285147803335563,1.0,0.5598206117409704,0.3572154438962288,0.253589570600841,0.9498154408385684,0.0176731029934903,0.3656415710499926,0.0264291230401752,0.0539789362881981,0.8568037936381045,0.0347373351509365,0.0310823964952579,0.2332996159561484,0.1736693867564402,0.0141888704634254,0.0348568314638662,0.4878945443622358,0.0,CC(=O)CC(c1ccco1)C1C(=O)Oc2ccccc2C1=O,0,4.076704509,CC(=O)CC(c1ccco1)C1C(=O)Oc2ccccc2C1=O
6631,0.5770390846319773,0.937860630511197,0.0252736594152695,0.021242908163037,0.4533809258252417,0.0338258967561584,0.1429066446905557,0.0191940286226314,0.32535914462103,0.4863910263894576,0.0205244918101572,0.866799563299591,0.7403506492295694,0.3572286300965335,0.2273556608134165,0.8269892648948792,0.006668792743928,0.5208658859325422,0.0379806397155223,0.0759908761528482,0.8545758123288756,0.0051802694592421,0.0453727899527278,0.0811340319540888,0.0145070877644708,0.0069812980203296,0.1748346636422665,0.4877695779934524,0.123777118583327,CCOP(=S)(OCC)ON=C(C#N)c1ccccc1,1,2.997537822,CCOP(=S)(OCC)ON=C(C#N)c1ccccc1
2456,0.4428891732529014,0.9585506127960308,0.072380688453849,0.235197671413738,0.6449242840491333,0.1570691550435117,0.0103357978637461,0.1250277990510626,0.3490548625433253,0.4190479059777264,0.2910465754145001,1.0,0.52965983721814,0.3584165344708465,0.1524826829140329,0.9557248514217512,0.0788180739444244,0.4193374418559428,0.0656705159749285,0.1345389845863717,0.8566891212605665,0.1622460943079494,0.082885560534574,0.4640620906119499,0.338967133814106,0.1130114682954793,0.034892301136388,0.4878930019854024,0.0,C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)C(CCC6C5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O,0,4.508,CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CCC5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)CC(O)C1O
6743,0.5732489409972408,0.7408757447415132,0.0451909182683742,0.3371965095996299,0.5117288419123295,0.0824645860211489,0.011303877777852,0.0397269835875026,0.3488470307151811,0.4357737033400478,9.134120781371808e-05,1.0,0.6265045342015039,0.3570742260988246,0.2368651028043937,0.9491155164390118,0.0177751392872759,0.4090717555269305,0.0410014187963578,0.0,0.8572073091824981,0.0248015434555316,0.0487256434185691,0.2254929666249406,0.1426172589243794,0.0104719470304945,0.0348823399782311,0.4878586845018778,0.0428763381676148,COC(=O)c1cc(Oc2ccc(C(=O)OC)cc2N)cc(C(=O)OC)c1,3,1.555498312,COC(=O)c1cc(Oc2ccc(C(=O)OC)cc2N)cc(C(=O)OC)c1
4762,0.5749436836436697,0.7467365067367209,0.0165561471921455,0.2737312451374732,0.4037300418198217,0.0243535917590549,0.0109228758119253,0.0174823222339873,0.352953931385313,0.3852805544515552,0.0297143006437321,1.0,0.5805189942685842,0.357247809110878,0.1970592242770588,0.950031282274036,0.0,0.4066408833509146,0.0150212819453673,0.0258894014028364,0.8537217247692899,0.0240207541251622,0.0194641020201871,0.0897865352389918,0.0737783374074686,0.008913842241796,0.034756935509608,0.4882142382397146,0.0903063449209501,CC(C)C1N=C(O)c2ccccc2O1,2,2.014384297,CC(C)C1N=C(O)c2ccccc2O1
7922,0.996981199567408,0.9353261435820645,0.0159623112096438,0.1189115848418551,0.5275220391409797,0.0651741149767461,0.1356454085521327,0.0290218592626164,0.3524194403108249,0.5323313055666554,0.0186844235482784,1.0,0.7507065571805257,0.3574499312956942,0.3071277482339865,0.8493759902076793,0.0233057145549253,0.5328936032168076,0.0235699789874463,0.024880933399369,0.9970805726662968,0.0436880109213864,0.0684860186842114,0.1673768642494608,0.0606366385461328,0.0414064358203045,0.1745017048280318,0.4130333242512191,0.1874878041555204,FC(F)(F)/N=C1C(=N\C(F)(F)F)/S/C(=N\c2ccccc2)N/1c1ccccc1,2,2.287,FC(F)(F)N=C1SC(=Nc2ccccc2)N(c2ccccc2)C1=NC(F)(F)F
5007,0.5736073020421382,0.7399632042655923,0.0231833567568637,0.2927477155427768,0.478054630149476,0.0362157852837298,0.0109519342893844,0.0183833551606811,0.3490891363049596,0.383204180826612,0.0680797668843766,1.0,0.5322372747111155,0.357248596681756,0.1551293308020883,0.949985749451534,0.0,0.3803564902978662,0.0210341049909304,0.0567212543406513,0.8556563330263115,0.0144410045370474,0.0246721357076549,0.155386737921732,0.0305153670809316,0.0052359735152472,0.034808813132821,0.4880043514533881,0.0570051740208541,COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O,1,3.31433957,COc1cc(CNC(=O)CCCCC=CC(C)C)ccc1O
6777,0.5761576080675834,0.7418272161215532,0.02182149290366,0.1126465949472374,0.4500694260977679,0.0244962839219488,0.1358737817535128,0.0209140110238597,0.3473799325701303,0.4177807954658753,0.0286976568648714,1.0,0.676508067457025,0.3578219030439414,0.2561206312670315,0.8449919505146924,0.0059250464290919,0.4750340391808092,0.0299419909843573,0.1212730176433781,0.8556594241885874,0.0409188421882593,0.0321922350449851,0.1669688765090764,0.0610292439899824,0.0520918816815753,0.174512551263917,0.4879527882568838,0.1453635570022033,O=C(O)C1=Cc2sc(Cn3ccnc3)cc2CC1,2,2.14134635,O=C(O)C1=Cc2sc(Cn3ccnc3)cc2CC1
7145,0.5740449513050143,0.9406520133441968,0.0184524634296007,0.0320348165182498,0.5140459918244341,0.0311759196087684,0.1359278575704051,0.0396970984177567,0.3457991146988124,0.4265021244844005,0.0462540967518062,1.0,0.5749972156327149,0.3569728921251736,0.1897765882886782,0.846021990803827,0.015602629289204,0.5403102801048406,0.0197518004346186,0.0286317194552897,0.8555155939231891,0.0153169983529379,0.0323108675767177,0.1385285067830079,0.0072535438822354,0.0311697608694625,0.1745514679312676,0.4879652927554013,0.0531869221614365,CS(=O)(=O)OC(CCN1CCCCC1)(c1ccccc1)c1ccccc1,2,2.47888985,CS(=O)(=O)OC(CCN1CCCCC1)(c1ccccc1)c1ccccc1
2100,0.5758754227890652,0.9423340445662128,0.0405708743245115,0.0312166377605115,0.5094588659286238,0.031755022492757,0.135912816964165,0.0253514286757447,0.3467688994520222,0.5164957100473212,0.0073150520623366,1.0,0.7328094541959118,0.3571589196985205,0.2982228803432369,0.8463971301024794,0.0211804076509218,0.4268551958798878,0.0398196871464233,0.0822802870857886,0.8581371926145628,0.0440245241127551,0.0591777065415399,0.1784821576137107,0.1298698159278837,0.0213882328764248,0.1745499614686838,0.4877359959289952,0.1604908958574521,CN1c2c(oc(=O)n(-c3ccccn3)c2=O)-c2ccccc2S1(=O)=O,2,2.396540989,CN1c2c(oc(=O)n(-c3ccccn3)c2=O)-c2ccccc2S1(=O)=O
6147,0.4435283133594589,0.7431866684473972,0.0156139274332429,0.3334115678134406,0.3905067561238032,0.0226480012839626,0.0115581931255769,0.0072497633910528,0.3490491996600828,0.4572199745775416,9.134120781371808e-05,1.0,0.5615977080979124,0.3566851733803053,0.2581272890138672,0.9471409036398862,0.0,0.3754472556462249,0.0141664122411594,0.0766411871666758,0.8580280241279397,0.0271300214423139,0.0189337977385599,0.1273158285556619,0.0380193254137702,0.0089383658939917,0.0348850030892907,0.487772266045819,0.0,COc1ccc2ccc(=O)oc2c1,2,1.612465964,COc1ccc2ccc(=O)oc2c1
11160,0.441308712609632,0.729584568835532,0.0147667214315406,0.0623602979002233,0.339655642293069,0.0216772473589736,0.1357572217888398,0.0089195946783558,0.3473602658162273,0.3487304085829228,0.0073150520623366,1.0,0.7659588980118214,0.357470584192119,0.3126834272561314,0.8483332939738965,0.0109982878532135,0.5866549007804991,0.0202977676406673,0.0219728006738215,0.8537074244472537,0.0115556796277628,0.0238312395945881,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.2040017846345908,0.4881532983406188,0.0,O=S(O)c1ccc(Cl)cc1,1,2.548079712,O=S(O)c1ccc(Cl)cc1
8433,0.5956409035687409,0.7310881215323879,0.0154080642926423,0.3492167646900755,0.3604645793161761,0.0109284999221816,0.0109030690896092,0.0103709377474063,0.6192035587857262,0.3977699581830209,9.134120781371808e-05,1.0,0.6413052936581901,0.3572654459888287,0.273641675576493,0.950139906331078,0.0,0.4208584393792196,0.0139796339864585,0.024338748829441,0.8552138648622047,0.0155408083777263,0.0199836825760084,0.0716843065406138,0.0145070877644708,0.0095463907041461,0.0348073068572404,0.4880123770834155,0.2276428881381096,c1ccc(-c2nnco2)cc1,1,2.521343172,c1ccc(-c2nnco2)cc1
4712,0.5741051641581076,0.7466902903333917,0.0164571745283952,0.3115796980564226,0.5266773545623538,0.0235816948864559,0.0116745410831086,0.0380224774837084,0.3491382306704845,0.348311720574128,0.0285147803335563,1.0,0.5377144798750503,0.3568955949660335,0.2073568669471124,0.9483653864536268,0.0,0.3758095248405994,0.0149314847075303,0.1632043754800409,0.855657041190938,0.0459499049643091,0.0263816650919701,0.3092148502105668,0.0606909017688722,0.0280182453147625,0.0348070706148562,0.4880090626956249,0.0953021571442059,COc1ccccc1C1=CCN(CC=Cc2ccc3c(c2)CCC(=O)N3)CC1,1,2.874463263,COc1ccccc1C1=CCN(CC=Cc2ccc3c(c2)CCC(=O)N3)CC1
8027,0.5815900269127863,0.776168012438034,0.0270710029889744,0.3090125474434095,0.4938124170222225,0.012180793724421,0.0122113378083841,0.0354743037566859,0.347256990643737,0.4694111769379845,0.0097486974477096,1.0,0.627326958981426,0.3561452356931023,0.2279895676244147,0.9447177458711185,0.0048868076169572,0.4435005746651551,0.0245613404931664,0.107365743765289,0.9952015456352212,0.0331651090618757,0.0383932305591956,0.2325609099059022,0.1206974001869901,0.0143237806861031,0.0349598508324602,0.485287174386418,0.1716885786144121,CN(C)CCn1c2ccccc2c(=O)c2c([N+](=O)[O-])cccc21,0,3.880452459,CN(C)CCn1c2ccccc2c(=O)c2c([N+](=O)[O-])cccc21
5766,0.4429338467963566,0.9365876735708116,0.0523090322452938,0.2609382652323241,0.3838994378316036,0.0861229421631204,0.0069893381538373,0.0444758867452775,0.3468285359298809,0.443685771642282,0.0273051373346444,1.0,0.6137949483448861,0.3609064061784233,0.2051679838535939,0.9675096893722336,0.0360810917043591,0.5806146397018183,0.0474596361415922,0.0,0.8560104676379566,0.0,0.0394635100970872,0.042623743686067,0.0131805639594216,0.0,0.0348780603547061,0.4878636635809282,0.0,O=C(O)CC(O)(CC(=O)O)C(=O)O,3,1.426246863,O=C(O)CC(O)(CC(=O)O)C(=O)O
1550,0.5741482953784789,0.7479910682804333,0.0184524634296007,0.3334577107958815,0.4837871447091004,0.0354438884111308,0.011444477888734,0.0256834351528663,0.3488846882791913,0.4121045259931671,9.134120781371808e-05,1.0,0.572232001539019,0.3570193494618765,0.2515455913489485,0.948912292347981,0.0,0.3940428116807025,0.0167417970223235,0.0551706017672559,0.8558563093125765,0.0341562424137108,0.0256514006321548,0.2255630860320711,0.0660267054414873,0.0157296693481213,0.0348180512652083,0.4879711635415588,0.0606278797432554,CN1C(=O)COc2cc(C(=O)C=Cc3ccccc3)ccc21,2,1.923276593,CN1C(=O)COc2cc(C(=O)C=Cc3ccccc3)ccc21
3299,0.43942151327071,0.4913623220961189,0.008008867950672,0.2909877642521459,0.1572283478293697,0.0126340903972739,0.0660242442443662,0.0178474932282863,0.352017521867157,0.2628971673616895,9.134120781371808e-05,1.0,0.6459937053042618,0.3640635887635304,0.1526925196885114,0.9827386760546132,0.0,0.7011853786186015,0.0072663924857671,0.0257235867297421,0.7110135492286798,0.0,0.0110001057902603,,,0.0,0.20400177897932,0.48831233337741,0.0,OCCCl,1,3.073362491,OCCCl
3757,0.3449010719080942,0.9349721415037064,0.0,0.0207329782800182,0.37094766956177,0.0,0.6409998549510163,0.0061311122012259,0.353410691054982,0.4021020561433403,0.0184844089348884,1.0,0.6486260326555263,0.3572505789168347,0.3177380385442535,0.4905701190465782,0.0059586816922515,0.6009818880764515,0.0,0.0,0.5753054467867381,0.0063445084526332,0.0237429772975589,0.0573864152797742,,0.0069812980203296,0.2040575625311553,0.7858201245581535,0.0,Cl[Si](Cl)(Cl)CCc1ccccc1,2,1.927709441,Cl[Si](Cl)(Cl)CCc1ccccc1
1840,0.5751674061877117,0.9389204788843016,0.0381163522635048,0.2569007598140048,0.6200804589319446,0.0363584774466237,0.0123079399540086,0.0372355802343657,0.3489249390289372,0.3849738738263248,0.0180135341573786,1.0,0.5576062379733143,0.3567999766626147,0.2646553089008737,0.9478892289528608,0.0290556354694891,0.5240964022040927,0.0345827122357716,0.1574888372887213,0.8558502081705314,0.1551453274944649,0.045841162487969,0.8052904840723508,0.4364998088397189,0.1126212549213609,0.0348173866647033,0.4879716182367964,0.113529040943884,O=C1C2C3C=C(C(O)(c4ccccc4)c4ccccn4)C(C3=C(c3ccccc3)c3ccccn3)C2C(=O)N1Cc1ccccn1,0,5.064093524,O=C1C2C3C=C(C(O)(c4ccccc4)c4ccccn4)C(C3=C(c3ccccc3)c3ccccn3)C2C(=O)N1Cc1ccccn1
5738,0.1292975494870492,0.7033542444262998,0.0,0.2855899030845062,0.238286411496581,0.0,0.0085632576139069,6.257541731269304e-05,0.3417774751983725,0.2180032517374421,0.029998971518738,1.0,0.3578440242395344,0.359422406168654,0.0947694261449321,0.9606889507734084,0.0,0.6667311860338461,0.0,0.0,0.4340545669637715,0.0,0.0,0.0182557251738753,,0.0,0.002117925087817,0.7892969799946241,0.0,C=CCC(C)C,2,1.4856254569999998,C=CCC(C)C
5319,0.4422697982487062,0.9365797627028548,0.0104119242265286,0.2586433482290894,0.3827866034815101,0.0235816948864559,0.0079209760438465,0.0127756549743119,0.3490917124611855,0.3944925175345975,0.0701231771308342,1.0,0.4605344185908996,0.3600933564588143,0.105958613495402,0.9638376054611548,0.0,0.4109965822073967,0.0094466694204486,0.0,0.8565234075050404,0.0,0.0122747478883664,0.0320280385394103,0.0048356959214902,0.0,0.0348392748933183,0.4879543491442319,0.0,CCC(C)(CC)C(=O)OCC(C)C,1,2.662,CCC(C)(CC)C(=O)OCC(C)C
5079,0.5736732378233234,0.7268212870036168,0.02182149290366,0.2842179039441418,0.3000971396437668,0.0118621935246749,0.0062406580304363,0.0187576578885037,0.3473840455884562,0.3553358657348219,0.0279555612722805,1.0,0.6111465337168585,0.3616431206613186,0.1320801254067783,0.9714831429035294,0.0,0.5567940614471769,0.0197984949982938,0.0,0.8556410175958524,0.0146520146520146,0.0178613718133509,0.0379734386122595,0.0145070877644708,0.0111071771362334,0.0348051456497619,0.4880207228459436,0.2874438909120267,NC(=O)[C@@H]1CCCN1,3,1.358498302,NC(=O)C1CCCN1
1487,0.5770392701883453,0.9378610629040368,0.0252736594152695,0.0212427933955482,0.4625852287188964,0.0338258967561584,0.1429066800493421,0.0191940286226314,0.3253573878794216,0.4864255241649379,0.0205244918101572,0.8641374410638116,0.8010997796988304,0.3572258495568222,0.2508657841658768,0.826989262019446,0.006668792743928,0.5209894134112437,0.0379806397155223,0.0759908761528482,0.8545760013290058,0.0115556796277628,0.0512561030193661,0.0963077532460712,0.0345428495674741,0.0060459814369954,0.2040017903837831,0.4877695725460664,0.1175784681909802,CCOP(=S)(OCC)ON=C(C#N)c1ccccc1Cl,3,1.647055496,CCOP(=S)(OCC)ON=C(C#N)c1ccccc1Cl
10585,0.4423429890420838,0.9379379158620176,0.0156139274332429,0.2565386218808937,0.506110718842683,0.0345101948086376,0.0111166929434468,0.0060968568336358,0.3491062448396613,0.3999149190185734,0.0601811500159323,1.0,0.4906936592841689,0.3572313857634855,0.1899077891335913,0.9499700822648012,0.0,0.3663830759868177,0.0141664122411594,0.0524282837148027,0.8565632812284839,0.1516944170042678,0.0193421045727588,0.1974496636386022,0.0771232744034252,0.17103115133077,0.0348443622319089,0.4879116719316062,0.0,CC(C)=C[C@@H]1[C@@H](C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C,2,2.435,CC(C)=CC1C(C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C
4192,0.5732461299683551,0.9364570337507834,0.0212632870801084,0.2673301476615902,0.541769304844692,0.035158504085343,0.0123547843830881,0.0262065763491463,0.3524351893705816,0.3758190142602002,0.0287893285198262,1.0,0.5272779747732952,0.3563322923942824,0.2131626256887557,0.9455380987943716,0.0055595223406923,0.3753858894399723,0.0192920385768933,0.1282713076515976,0.8541229146054063,0.0422818729152641,0.0254752292294562,0.3801072977050463,0.145213076251479,0.0210400472566308,0.0347738140495368,0.4881773932343791,0.035737672640865,COc1ccc2c(c1)OC(C)(C)C(c1ccccc1)=C2c1ccc(OCCN)cc1,2,2.427600781,COc1ccc2c(c1)OC(C)(C)C(c1ccccc1)=C2c1ccc(OCCN)cc1
8569,0.5775888453856297,0.7204858800830544,0.0284882915338783,0.119189921559791,0.4446268251500302,0.011719501361781,0.1356641971458776,0.0480907158506993,0.3524240447423277,0.3692720637314005,0.0465230018352016,1.0,0.641763809660899,0.3622026379062133,0.1531897271049185,0.8490502606914093,0.0,0.4881958718738546,0.0349347174080925,0.1150704462764313,0.8532283810866823,0.0126890169052664,0.0462619385252594,0.0329601555869625,0.0345428495674741,0.0024334605870882,0.1745026085608823,0.4882210627791473,0.353311701915347,COCCCNc1nc(NC(C)C)nc(SC)n1,3,1.558532578,COCCCNc1nc(NC(C)C)nc(SC)n1
3125,0.5749535672690451,0.9352844995019804,0.0,0.2630459333043755,0.3932318935698549,0.022182987666768,0.006455775078176,0.0651045428167683,0.3524195928623593,0.3708778856957789,0.0379892600421372,1.0,0.4250085579077355,0.3614515463778045,0.0732748901427963,0.9706491664644162,0.0,0.5152756946832957,0.0,0.0,0.5709630214185157,0.0,0.0139744054130342,,,0.0,0.0175846854818544,0.5353662265156017,0.1878873096128268,C[N+](C)(C)CCCCCC[N+](C)(C)C,2,1.845132375,C[N+](C)(C)CCCCCC[N+](C)(C)C
6465,0.996523804220695,0.9410479248488406,0.0365882143352006,0.0309039888668917,0.4982681286711252,0.0786817608534963,0.1359830870410976,0.035107033959462,0.3456262700828171,0.4654023717210125,0.0356522243046855,1.0,0.7940482101963349,0.357047992100621,0.2327970219451684,0.8447486707118207,0.0381713096376906,0.4967862803442626,0.0362062462958639,0.0825380723239191,0.9966184910888348,0.0484096858813155,0.0605336202324231,0.1053741540963028,0.1298698159278837,0.0216937847980758,0.1745503917648624,0.4131881318685398,0.1059650162491526,Cc1nn(C)c(O)c1C(O)c1ccc(C(F)(F)F)cc1S(C)(=O)=O,2,2.122022224,Cc1nn(C)c(O)c1C(O)c1ccc(C(F)(F)F)cc1S(C)(=O)=O
1609,0.4422714786371657,0.7069592663910883,0.0104119242265286,0.3819979509526088,0.2911396765264202,0.0235816948864559,0.0092542039935772,0.0060968568336358,0.3417588539050449,0.3959238763116858,0.0103079165089854,1.0,0.5477532620785761,0.3587427294502236,0.1784766648146679,0.9573231313683078,0.0,0.4383161141266682,0.0094466694204486,0.0302896683678868,0.8565463199463393,0.0,0.0119888870315149,0.0134256379738498,,0.0,0.0348392870006018,0.4879544090512987,0.0,C=CC=COC(C)=O,2,2.198455727,C=CC=COC(C)=O
1330,0.4423321090910539,0.9378632571586988,0.0177200657178487,0.0157050771671211,0.4545534828730533,0.0459661554626285,0.1437062789600592,0.0271500309217923,0.3491066332197035,0.4183677010950812,0.0180546558295065,0.8842265944282703,0.6885572729107572,0.3572489548079804,0.2172782231394024,0.8234988506166193,0.0108623362485349,0.4114239546079844,0.0402147949929059,0.0622072743309023,0.8565521098042065,0.0051802694592421,0.044445354264258,0.089304626580716,0.0345428495674741,0.0069812980203296,0.1749161556853313,0.4879268054252952,0.0,CCOC(=O)C(SP(=S)(OC)OC)c1ccccc1,1,3.472532495,CCOC(=O)C(SP(=S)(OC)OC)c1ccccc1
639,0.4426168589742807,0.93708577383326,0.0208238484530572,0.2591746709795319,0.5212832927556739,0.0471633897729119,0.0660696274193953,0.017793156724507,0.34888872531501,0.444835223586263,0.0958527820724832,1.0,0.5884662006047475,0.3569543006565046,0.2158029270919417,0.9483814771634193,0.0168594102959873,0.4272816113844592,0.0188933388408972,0.0463115495032625,0.8569611097680759,0.0706981618510188,0.0371607747900169,0.2150404612489278,0.1204499245312388,0.0396394092785469,0.2040105838380964,0.4878631942840373,0.0,CCC(C)(C)C(=O)OC1=C(c2ccc(Cl)cc2Cl)C(=O)OC12CCCCC2,2,2.216245098,CCC(C)(C)C(=O)OC1=C(c2ccc(Cl)cc2Cl)C(=O)OC12CCCCC2
9627,0.5751718436775322,0.7729082733660032,0.0271303865872246,0.313863804335928,0.5143227359114408,0.0480779788084048,0.0118394565133239,0.0290344492883238,0.3472474308264761,0.4055748369432008,0.0197823962175663,1.0,0.5731289067627455,0.3566199888761477,0.2385555599650765,0.946982280956574,0.0059250464290919,0.3751466483511103,0.0246152188358685,0.0750540863887263,0.8558585621437758,0.0610497111084512,0.0310523216969457,0.2754863531043776,0.1337492760794729,0.0326693355694476,0.0348459310345164,0.4879089271053176,0.054135907813116,COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)C=Cc1ccccc1,2,2.589062989,COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)C=Cc1ccccc1
5564,0.5957122092201177,0.7287409483528112,0.042570122132267,0.3182082017111666,0.4126167542665372,0.0252681807945478,0.0086550637292538,0.047284751016721,0.3524258177424208,0.3492639009791204,9.134120781371808e-05,1.0,0.6623790412575209,0.3592325326992466,0.1553694142392251,0.9600300738370912,0.0,0.4976751153264485,0.0386235879384349,0.0572634389105794,0.7346845029532431,0.0094099417609976,0.0442489279272517,0.0580784370537536,0.0048356959214902,0.0036275888621972,0.0347445642838331,0.4882608549198957,0.411848118971903,NNc1ccc(N(CCO)CCO)nn1,2,2.073598205,NNc1ccc(N(CCO)CCO)nn1
7483,0.997623202235346,0.9740744331516162,0.0147667214315406,0.2355886226533284,0.4707717786106776,0.1548445138754412,0.0067610678535281,0.0476893356369205,0.3471639696872436,0.5685695238089357,0.053268672402872,1.0,0.6331648046779079,0.3611948458611501,0.3028595437181002,0.9692271606243368,0.0416959359436369,0.5969136786041414,0.013397747885275,0.0,0.997455250020684,0.0,0.078859500543536,,0.0024178479607451,0.0,0.0609431888298209,0.4131163073055239,0.0,O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F,2,2.380797696,O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
2089,0.9965233928540108,0.9361524653754107,0.0284328668421781,0.275847726819422,0.4487526131662313,0.0447678512127941,0.0660272988431091,0.015115935560684,0.3472692901101306,0.5029729034902539,0.0194215811479027,1.0,0.8876834338627821,0.3571082462527862,0.3180547886823312,0.9494366968789532,0.0224437502141896,0.525197443700089,0.025796950485803,0.024338748829441,0.9966660857994706,0.0465858899576419,0.0545235545474121,0.042623743686067,0.1100425340609896,0.0135230294167005,0.2040017859536205,0.4131883882360473,0.2133015886520415,Cc1c(Cl)cc2nc(C(F)(F)F)[nH]c2c1[N+](=O)[O-],0,3.950016571,Cc1c(Cl)cc2nc(C(F)(F)F)[nH]c2c1[N+](=O)[O-]
11128,0.5815811242213378,0.9378689537364996,0.0291494289277301,0.0208925842328462,0.4544359334340333,0.0345652543005936,0.1429084391685202,0.0183342713886446,0.3472621842612819,0.4684540051763632,0.039656327758634,0.8727905753958249,0.74230969906046,0.3571982548350317,0.1991041065869424,0.8270247132198648,0.0114799567110164,0.448644855927582,0.0414970995492178,0.0840741054501819,0.9952013049999422,0.01366484520812,0.0507644246935705,0.072781755316891,0.028336852384863,0.0052359735152472,0.174834641545322,0.4852863361642703,0.1304193563231068,COP(=S)(NC(C)C)Oc1ccc(C)cc1[N+](=O)[O-],1,2.99335489,COP(=S)(NC(C)C)Oc1ccc(C)cc1[N+](=O)[O-]
7170,0.4422536712513749,0.7365220407513642,0.0147667214315406,0.2813100616362105,0.4237274923932719,0.0244962839219488,0.0112425240816733,0.0112589689847476,0.347304958599633,0.4034165919870625,0.0584224106444807,1.0,0.4803464095786558,0.3570241197295092,0.1582974839272956,0.9489545621734304,0.0059250464290919,0.5807971847047448,0.013397747885275,0.0,0.8556557456497967,0.0094099417609976,0.0113149494975962,0.1626510187253763,0.0491289163391381,0.0060459814369954,0.0348385705299889,0.4879529582453197,0.0,CCC(C(=O)O)c1ccc(CC(C)C)cc1,2,2.13891817,CCC(C(=O)O)c1ccc(CC(C)C)cc1
528,0.5742310783175022,0.7399099398594963,0.0337694728715928,0.2828882367798676,0.541457344438141,0.0715169815319668,0.0112907068466681,0.0631476589633664,0.34722039816887,0.4076848643688401,0.046996192344397,1.0,0.5658646388099133,0.3571573633020416,0.1825187194836254,0.9495746201961198,0.0179088019548725,0.3750459919391687,0.0306388175499721,0.0286317194552897,0.8566583006041405,0.0207210778369684,0.0435490920926156,0.2856814382806072,0.0603314327647591,0.012091962873991,0.0348644150340806,0.487863604687086,0.0403761351619378,COc1cccc(CCc2ccccc2OCC(CN(C)C)OC(=O)CCC(=O)O)c1,2,1.989523637,COc1cccc(CCc2ccccc2OCC(CN(C)C)OC(=O)CCC(=O)O)c1
10122,0.5815820093719666,0.7298005105111822,0.0183614085789504,0.1184334641345604,0.4264277881196369,0.012180793724421,0.1356453603399462,0.0224241923433538,0.3473625807036298,0.5043371280869208,0.0097486974477096,1.0,0.6893576500583604,0.3572735015493792,0.2337994937239915,0.8493319127586844,0.0,0.4960595020792112,0.0257466640326143,0.0824307759847173,0.9952007188394648,0.0199841225153863,0.0320821246377639,0.0943710120272105,0.0048356959214902,0.0452628497243994,0.1745016965228816,0.485288390496257,0.1652918137164787,O=[N+]([O-])C=C1SCCN1Cc1ccccc1,2,2.37345637,O=[N+]([O-])C=C1SCCN1Cc1ccccc1
7150,0.5886731580076872,0.7488873471273161,0.014216433421089,0.3370092413036509,0.4856426265822694,0.0118621935246749,0.0111664832211342,0.0310099297571935,0.3491455915838199,0.3991036423514852,9.134120781371808e-05,1.0,0.567840480170806,0.3571895639040468,0.2335138167253808,0.9498088446038624,0.0,0.4635137790934774,0.0128984752429015,0.1131257512849745,0.8556571981523144,0.0452609031039487,0.0270898590278065,0.2068982669287975,0.0737783374074686,0.0247669988703503,0.034805161339926,0.4880206469863073,0.1806353843338839,CN(C)C=C1C(=O)N(c2ccccc2)N=C1c1ccccc1,2,2.515030978,CN(C)C=C1C(=O)N(c2ccccc2)N=C1c1ccccc1
11831,0.996597612048675,0.936152539432936,0.0219006710346602,0.1127214863706607,0.4967189072701421,0.0670311048709534,0.1358731799027174,0.0291288220164042,0.3490787247115332,0.5017328389215957,0.0385534170963796,1.0,0.8066032409037769,0.3574420602998342,0.2524038426473142,0.8451375777613813,0.0292963670087659,0.420376962350749,0.0300138287746268,0.0513125193721335,0.996666578230101,0.0359397611277349,0.0627763927178932,0.1213637358246137,0.0526305924473741,0.0181516710120315,0.1745125555621622,0.4131276222692936,0.1624264891513911,CC(C)N(C(=O)COc1nnc(C(F)(F)F)s1)c1ccc(F)cc1,2,2.458561357,CC(C)N(C(=O)COc1nnc(C(F)(F)F)s1)c1ccc(F)cc1
5050,0.5736075122486366,0.7269724703604341,0.0262871394920722,0.2683275289655309,0.3350736220819745,0.0363584774466237,0.1355728176071058,0.0291535287629237,0.3468371867137247,0.4235357160782395,0.0192231771562905,1.0,0.7345882364499812,0.3625484270822585,0.1852141460684014,0.8507846148726713,0.0119220905913562,0.5493740310192331,0.0377866776817944,0.0554570054420248,0.855824044701737,0.0,0.0289715752336109,0.0213118718430335,0.0239506741958061,0.0,0.1744982628884714,0.4879123627553489,0.1208830531779108,CC(=O)N[C@@H](CS)C(=O)O,2,1.735593577,CC(=O)NC(CS)C(=O)O
10145,0.5815812417887487,0.9378708611093838,0.0291494289277301,0.0208921361208625,0.4767252910152272,0.0345652543005936,0.142908476296337,0.0111470834149044,0.3473414493250352,0.4342541336376349,0.0661280282928739,0.8838389624925992,0.7365891684645602,0.3572407798498179,0.2185521302860292,0.8270247991919798,0.0114799567110164,0.4389787928111531,0.0414970995492178,0.103848099426138,0.9952013881217032,0.0344266464772254,0.052261896002722,0.1373270298393233,0.028336852384863,0.0360539102021158,0.1748346427425536,0.4852863008512126,0.121217317209548,O=[N+]([O-])c1ccc2c(c1)COP(=S)(NC1CCCCC1)O2,1,3.118370558,O=[N+]([O-])c1ccc2c(c1)COP(=S)(NC1CCCCC1)O2
12381,0.4419042718123334,0.7381958273498593,0.0202735604426057,0.3220639236778231,0.278731079041473,0.0355865805740247,0.0072716774742073,0.0176011628185957,0.3483544850113305,0.4388145201872941,0.0095658209163945,1.0,0.5964067070658907,0.3605514832023015,0.3179887292642272,0.965381882724156,0.0172210968438075,0.5285810659811785,0.0183940661985237,0.0,0.8562021148153328,0.0119633198670729,0.017170569829924,0.0307370380080616,0.0345428495674741,0.0096190975643118,0.0348275985605441,0.4879624458204254,0.0,O=C1CC(=O)C1=O,0,3.378694745,O=C1CC(=O)C1=O
6927,0.5736092341122061,0.7460887492682219,0.0151744888061917,0.2976281520769359,0.3764073676906436,0.0235816948864559,0.010916767522068,0.0123297471615299,0.3491647811386751,0.3893960379001116,0.0194977253425604,1.0,0.6156990018455409,0.3572526142527581,0.2262848808862381,0.9500181335469898,0.0,0.4038442447374213,0.0137677125051633,0.0,0.8556630479874523,0.0260849774746635,0.0192440591501947,0.0822734927151941,0.0512502846513989,0.0092523472917661,0.0348068913025054,0.4880101778889214,0.1038291008925868,CC1NC(=O)c2ccccc2O1,2,2.201932417,CC1NC(=O)c2ccccc2O1
9977,0.5760791144526063,0.7629144451481886,0.0257091391357706,0.1184773983597055,0.4044769094781789,0.0109284999221816,0.1356451482172113,0.0159545077227518,0.3526369583709725,0.4156606092247299,0.0281332614793157,1.0,0.69766370607369,0.357755021213772,0.2237354790062702,0.8493914137421114,0.0,0.3916086744680948,0.0324132109696305,0.024338748829441,0.8552114682414674,0.0407210209841951,0.0327769914892853,0.0441095720490696,0.0800105242442989,0.0152076500157604,0.1745016957122964,0.4880124853705738,0.2620231283452483,CCSc1nc(N)c2c(C)coc2n1,3,1.445654012,CCSc1nc(N)c2c(C)coc2n1
713,0.5763634478649731,0.5144258157396895,0.0129020764464854,0.4482064358201076,0.1572283478293697,0.0128832962891735,0.0040129520662905,0.0116087563579285,0.3514574203671539,0.2671353619392734,0.0103079165089854,1.0,0.6459937053042618,0.3634603657452238,0.1166336614016985,0.9810543355322427,0.0,0.6431267710441253,0.0117059679244266,0.027187367914746,0.7274839394191481,0.0,0.0114154348039426,,,0.0,0.0347618941516846,0.4877002607314544,0.2783652010695759,CC=NO,2,1.902120546,CC=NO
3759,0.4422697988935609,0.7121133343462995,0.0104119242265286,0.3109202841974018,0.3983887373397902,0.0235816948864559,0.0109416034449685,0.0127756549743119,0.3491401760205395,0.3977099206447122,0.038731355634728,1.0,0.4960293228111505,0.3572493984302156,0.1710030954837681,0.9500567560263874,0.0,0.4106378076080129,0.0094466694204486,0.0,0.8565179144230476,0.0063445084526332,0.0124166144890056,0.0902137876062433,0.0072535438822354,0.0069812980203296,0.0348392783983491,0.4879543399308137,0.0,CCCCOC(=O)Cc1ccccc1,3,1.4088231569999998,CCCCOC(=O)Cc1ccccc1
1646,0.5774987798641231,0.9356459836767048,0.0793206516360181,0.2541765979232832,0.5273928340784628,0.0943267795458238,0.0071762059580955,0.0509148936453098,0.3250777014776235,0.4344870235203743,0.0379892600421372,1.0,0.7070275314659112,0.360790529434486,0.2454955155171043,0.9672490696817132,0.0807994708060921,0.4123791685804417,0.0719670982920564,0.0,0.8574780600689397,0.0,0.0724733306042061,0.1426893823845502,0.0145070877644708,0.0,0.0348954261482916,0.4878635337442222,0.1470381204619323,N#CCC(=O)OCC(COC(=O)CC#N)(COC(=O)CC#N)COC(=O)CC#N,2,2.167250746,N#CCC(=O)OCC(COC(=O)CC#N)(COC(=O)CC#N)COC(=O)CC#N
367,0.9988411952900368,0.9786313385584772,0.0147667214315406,0.232213965934571,0.5504718289549058,0.2417433338444361,0.0071775630792124,0.071637320182993,0.347104655412127,0.5776072722762711,0.0882254961378503,1.0,0.5681863171681839,0.3609259333950638,0.3152181919199934,0.967953691193138,0.0652104044493361,0.5968782965524296,0.013397747885275,0.0,0.9987074405779832,0.0,0.124268806039466,,0.001450708776447,0.0,0.0610153067692378,0.4131160162301187,0.0,O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F,2,3.02293844,O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
12716,0.5749387212366679,0.9378645765888622,0.0158554207327936,0.021242356896149,0.4446035928375974,0.0335766908642588,0.1429070323261854,0.0186376140938326,0.3413613725878452,0.4688466139226778,0.0205244918101572,0.8762627552020784,0.7536512125163007,0.3574378364461322,0.241310688100246,0.8269887804618191,0.006668792743928,0.4478560917260824,0.0409619080117095,0.0516521273234071,0.854118627873983,0.0103605389184842,0.0452578881696263,0.0781336519755707,0.0048356959214902,0.0060459814369954,0.174834990889589,0.488269544579432,0.0682214154783901,CCOP(=S)(OCC)Oc1ccc(N=C=S)cc1,1,3.082263119,CCOP(=S)(OCC)Oc1ccc(N=C=S)cc1
5452,0.9956563335545564,0.7639231293167266,0.0187058334488014,0.3151491052681948,0.4604561109213493,0.0227245460207992,0.010724022136597,0.0222032475064805,0.3491398544137948,0.4061659315200439,0.0292568759261472,1.0,0.6599802314172856,0.357441115373281,0.2505610788362617,0.9510405276087074,0.0,0.4968543601477859,0.0169716779511862,0.0796156516295487,0.9951925298209882,0.0622639823490518,0.0329619637104052,0.1843081284285853,0.082451171328256,0.0241499234046908,0.0608287758994833,0.4132595977613832,0.2097181012172456,CCc1nn(-c2ccc(F)cc2)c2c1CC=NC2=O,1,2.836354503,CCc1nn(-c2ccc(F)cc2)c2c1CC=NC2=O
7441,0.5741276649378058,0.9409984334293924,0.049094400126685,0.0298785074087905,0.4072768449929153,0.0681967683899324,0.1359430412795748,0.055207424175983,0.3455570772769639,0.4453152229601818,9.134120781371808e-05,0.8067874951561762,0.7985824616160099,0.3637747934127317,0.1752080522263669,0.8461272758711053,0.0360872700585669,0.5247402495342164,0.0510766688816651,0.0308318529378149,0.8557585940463793,0.0,0.0608458138150787,0.0149057371868254,,0.0,0.1745508748332633,0.4879167595965793,0.1670586901197826,CN(C(=O)CNCP(=O)(O)O)S(C)(=O)=O,0,4.71635064,CN(C(=O)CNCP(=O)(O)O)S(C)(=O)=O
841,0.442272651489709,0.935200473023458,0.0104119242265286,0.2654136567102799,0.3948811473708798,0.0235816948864559,0.0099730435528865,0.0117588753081838,0.3416976422580168,0.3917798386748219,0.0674293429467406,1.0,0.4758212299714663,0.3581245732638204,0.1341610678718666,0.9543411213483864,0.0,0.4116330146768541,0.0094466694204486,0.0302896683678868,0.8566082167092498,0.0,0.0119714026927964,0.0387970773525398,0.0024178479607451,0.0,0.0348393232392393,0.4879543453839489,0.0,C=CC(=C)CCCC(C)(C)OC(C)=O,3,1.493557626,C=CC(=C)CCCC(C)(C)OC(C)=O
11966,0.4415356095563703,0.9393058677233476,0.0182703537283002,0.0206031998838181,0.4321887877280697,0.0554338803667366,0.142996770371434,0.0267777679800171,0.3514501578152767,0.4470887997889546,0.0409576424125007,0.7372944166019622,0.7024986619390803,0.3637467080933683,0.1665578349204031,0.8268271473549372,0.0133375854878561,0.5428469698961595,0.0466766042276539,0.0,0.8543734115070774,0.0,0.0589654976476268,,,0.0,0.1748467731621292,0.4881719947281218,0.0,CCOP(=S)(OCC)OP(=S)(OCC)OCC,0,4.730142741,CCOP(=S)(OCC)OP(=S)(OCC)OCC
7065,0.581575897988792,0.9387978569986968,0.0274906470832755,0.0285792800181475,0.4561697184465892,0.034667437660031,0.1358599964349517,0.0117768494043459,0.3472872114578494,0.4292600634990906,9.134120781371808e-05,0.8639010786781006,0.6845194335707805,0.3574391949092096,0.2558748070123329,0.8663415589504314,0.0122009996610418,0.4281846754113847,0.0284657243943176,0.1054408311481076,0.9952013490159244,0.0138961867111499,0.0379857312935746,0.1178359527230707,0.011514283189158,0.0130272794573251,0.1650807110572971,0.4852862783209072,0.0663369435260983,CP(=O)(Oc1ccc([N+](=O)[O-])cc1)c1ccccc1,0,4.34590828,CP(=O)(Oc1ccc([N+](=O)[O-])cc1)c1ccccc1
11618,0.4422698886944272,0.7078600550924561,0.0104119242265286,0.2844128448207809,0.406214950271902,0.0235816948864559,0.0070745493356924,0.0127756549743119,0.3490996739166286,0.3896280562420543,0.097062425071395,1.0,0.449964583414397,0.3609948542330944,0.1043211714441138,0.9683638627188568,0.0,0.4102691105881398,0.0094466694204486,0.0280895348853616,0.8565176881722302,0.0,0.0123877394296343,0.0556224325583557,0.0036267719411177,0.0,0.0348392822039212,0.487954323540311,0.0,CCCCCCCC(=O)OCCC(C)C,3,1.456060198,CCCCCCCC(=O)OCCC(C)C
4317,0.5751649104007781,0.7525743480974213,0.026924523446624,0.112696969282756,0.4564687971202003,0.0118621935246749,0.1358734329136989,0.0110722843636215,0.3491124419248098,0.3914679985849555,0.0409576424125007,1.0,0.6340200235995872,0.3568135532873946,0.2106540256722315,0.8450704383480739,0.0,0.5605037092503194,0.0345719365672311,0.024880933399369,0.8556471603622944,0.0446703998531964,0.0316570459059446,0.0711541535936069,0.1374398354306389,0.0354908312954228,0.1745125520475504,0.4880207107276153,0.1892941185117724,Cc1cc(C)c(NC(=O)c2sc(N)nc2C)c(C)c1,2,2.536837677,Cc1cc(C)c(NC(=O)c2sc(N)nc2C)c(C)c1
6769,0.5740447977285517,0.7402896797725781,0.0085908272135236,0.2289902473737793,0.4795145606215267,0.023439002723562,0.209179566122552,0.0382214061728041,0.3524254089244912,0.3476349754181594,0.0689135341319223,1.0,0.54074096797829,0.3572611807115002,0.1487385903643145,0.9497316176731788,0.0,0.3802255170166358,0.0077944002442484,0.0725375296751014,0.8536641583697537,0.0144410045370474,0.0263548717185067,0.1358358689194276,0.0239506741958061,0.0052359735152472,0.590896543472259,0.4881905734403362,0.0599090879213883,CCCCCOc1ccc(Br)cc1COCCN(CC)CC,1,3.0657978810000004,CCCCCOc1ccc(Br)cc1COCCN(CC)CC
1534,0.5742311852108422,0.93742955068672,0.0313664165957362,0.031267859250668,0.5712447891069514,0.0584197839445493,0.1357458182954876,0.0424527408683503,0.3492371604944481,0.5762402304911896,0.0489479309358998,0.7886621788368144,0.5716765245873685,0.3563339189971734,0.1931786776507836,0.8696065006532078,0.007764696462892,0.3813881206525943,0.0319821842280131,0.0286317194552897,0.8543752700250099,0.0272792281255062,0.043744670193937,0.4519862837889467,0.1399897541150986,0.0181379443109865,0.1650846376349534,0.4880608583215635,0.0345663823903432,CCC(=C(c1ccc(OCCN(C)C)cc1)c1ccc(OP(=O)(O)O)cc1)c1ccc(C(C)C)cc1,2,2.812345274,CCC(=C(c1ccc(OCCN(C)C)cc1)c1ccc(OP(=O)(O)O)cc1)c1ccc(C(C)C)cc1
12149,0.5741481692215935,0.7493685768992093,0.0184524634296007,0.1140372530121243,0.4681410516965316,0.0354438884111308,0.1358735891036558,0.0251750453198022,0.3488995273726458,0.4014731469816046,0.0193148488112453,1.0,0.6494835289409696,0.3571918942790966,0.2617156905189684,0.8450324749526971,0.0060587090966886,0.3954376360386905,0.026885293008387,0.0551706017672559,0.8558630926093239,0.0402952608112547,0.0322661787194061,0.1668018657386603,0.1084841805237515,0.0209292977391303,0.1745125513449991,0.4879711635023399,0.0666290372948452,CC1Oc2cc(C(=O)c3cccs3)ccc2N(C)C1=O,2,1.914328043,CC1Oc2cc(C(=O)c3cccs3)ccc2N(C)C1=O
4183,0.995808886623016,0.9402594627519352,0.0070547714721193,0.2621382724258974,0.5169195846670143,0.0217247049922487,0.0118665050639708,0.0097176174564247,0.3545013777605444,0.361582594807261,0.0082645062625279,1.0,0.5601210081160086,0.3567560201159526,0.2702028316684241,0.9476673837607408,0.005497857406268,0.4830294411760726,0.0064007471130187,0.0785581194665064,0.9953474017936949,0.0374532779171853,0.0258583126211498,0.310882973156501,0.0513482606910341,0.0232620397065184,0.0608378022171431,0.4132078749542635,0.101926361467391,Fc1ccc(C(c2ccccc2)(c2ccccc2F)n2ccnc2)cc1,2,2.632141447,Fc1ccc(C(c2ccccc2)(c2ccccc2F)n2ccnc2)cc1
192,0.5748586305862207,0.9347464148574588,0.0,0.2678439445013802,0.2082782778593159,0.011091493833384,0.0004466341065096,0.0330919489501045,0.3523515223384208,0.3721613391767867,9.134120781371808e-05,1.0,0.4233173494837793,0.3667587518209471,0.0530162874737957,0.9980841306363718,0.0,0.5122201405539738,0.0,0.0,0.5706345369471291,0.0,0.0066452642189165,,,0.0,0.0175806867117105,0.5353884296394654,0.2501695192600719,C[N+](C)(C)C,1,2.983602859,C[N+](C)(C)C
12990,0.4395895255528654,0.9377188575773474,0.016017735901344,0.2435483401366984,0.5328304717637826,0.0252681807945478,0.0111028670317601,0.0227276163347605,0.3490851581716599,0.3057790576998375,0.1537163041028292,1.0,0.4337768696942304,0.3573486275638105,0.1325893879379426,0.9505368217227304,0.0121174181933772,0.5965124565499877,0.0145327849715342,0.0280895348853616,0.7114687994009484,0.0725310766802162,0.0116864215123987,0.3381600930495837,0.1195210634602861,0.0706804762077835,0.0347446639452023,0.4882608549003819,0.0,C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCCC(C)C)C[C@@H](O)C[C@@H]1O,0,6.071282977999999,C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CCCC(C)C)CC(O)CC1O
2408,0.5788685335919477,0.9695897156587164,0.1703675844731684,0.0287914544823782,0.7018414899134706,0.1788983961661411,0.1360978298316103,0.1586564008301858,0.344953536714367,0.4964829223285525,0.0974517922630474,1.0,0.7401254494091488,0.3570357782595059,0.2229838570826744,0.844620747164229,0.0850935253715494,0.5107948309344872,0.1666133869722165,0.2399822425194809,0.8560039562646309,0.0643790771009033,0.2026933990599578,0.0,0.2396431796119012,0.0290508469221586,0.1745821830393596,0.4878236371081749,0.2085899088550192,CC(O)CN(CC(C)O)c1nc(NC2=CC(S(=O)(=O)O)(S(=O)(=O)O)C(C=Cc3ccc(Nc4nc(Nc5ccc(S(=O)(=O)O)cc5)nc(N(CC(C)O)CC(C)O)n4)cc3)C=C2)nc(Nc2ccc(S(=O)(=O)O)cc2)n1,3,2.356122271,CC(O)CN(CC(C)O)c1nc(NC2=CC(S(=O)(=O)O)(S(=O)(=O)O)C(C=Cc3ccc(Nc4nc(Nc5ccc(S(=O)(=O)O)cc5)nc(N(CC(C)O)CC(C)O)n4)cc3)C=C2)nc(Nc2ccc(S(=O)(=O)O)cc2)n1
4509,0.5761227164281368,0.7121203442044226,0.025103426433619,0.1184503105928347,0.3708690543713454,0.0363222990127356,0.1356451737758619,0.0427707898803622,0.3524448129716171,0.4611133026911709,9.134120781371808e-05,1.0,0.7549846368958874,0.363739737402258,0.1944632510516709,0.8493795606139886,0.0060386978745332,0.5029555787288846,0.0318636518740683,0.0559991900119529,0.8547112871628081,0.0063445084526332,0.038464859698269,0.0258710025613917,0.0048356959214902,0.0192381951286237,0.1745016949066639,0.4877247388604644,0.2008447747234653,CN=C(O)ON=C1COCCS1,0,3.711063586,CN=C(O)ON=C1COCCS1
8627,0.9956564945152746,0.7551865901018676,0.0085908272135236,0.2849290392431421,0.5230902765539837,0.0343013552196864,0.0116555745131877,0.0210529477076623,0.3524439445600803,0.3856552631481958,0.0184810815636996,1.0,0.5644145662566837,0.3568853128657061,0.2262991960813217,0.9482558825507011,0.0,0.3761354031758407,0.0077944002442484,0.0778514016840998,0.9951933978130362,0.0424628585546562,0.0262353983440692,0.368619575416614,0.1538044638847264,0.0245865611601606,0.0608287874192951,0.4132595416998221,0.0533289689984659,COc1cc2c(cc1OC)C(c1ccccc1F)N(c1ccccc1)CC2,2,2.560423164,COc1cc2c(cc1OC)C(c1ccccc1F)N(c1ccccc1)CC2
5373,0.5736070288101092,0.7299596317138118,0.0262871394920722,0.2981334157291426,0.3991751223307835,0.0363584774466237,0.0660272476394628,0.0238464449461334,0.3472655019598767,0.4221123669253227,9.134120781371808e-05,1.0,0.7230967389215133,0.3572633958471363,0.2655412226078549,0.9499824926757622,0.0117884279237596,0.5573384745901553,0.0238501463694976,0.0463115495032625,0.8558266788341594,0.0115556796277628,0.029485155922091,0.1117804136201414,0.0274887336643547,0.0060459814369954,0.2040017839525226,0.4879123604629445,0.0879209675537148,O=C(O)CNC(=O)c1ccc(Cl)cc1,2,1.981337048,O=C(O)CNC(=O)c1ccc(Cl)cc1
1127,0.5736727041506737,0.9409858426495952,0.0433460678160691,0.0322153174799353,0.4733618356817852,0.0439527021689362,0.1359166637919864,0.0191457868185654,0.3456968565292931,0.4497823157186734,0.0175316273635084,1.0,0.7005267115394075,0.3570300124859609,0.2442596464572016,0.8461932043195336,0.0100431069485116,0.5583445739828672,0.0423376016953718,0.0741006156281792,0.8557256928364,0.0242601059621467,0.0424301112960231,0.1814658528467139,0.0644752196489447,0.0112819549522427,0.1745516929819128,0.4879044014788616,0.1128615812016777,Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)cc2)cc1N,2,1.942139917,Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)cc2)cc1N
1712,0.5756403870300744,0.938911950844625,0.014184762168689,0.2668051711771036,0.4802126057343461,0.0126340903972739,0.0660858396604437,0.0293090664417496,0.3543467888592856,0.3587520721906913,0.0085390544487978,1.0,0.6547314070412283,0.3569115417156434,0.2927968549692496,0.9483461956870264,0.0056825382207575,0.5063158551180673,0.0128697401267936,0.1016479659436128,0.71840865487806,0.0976999481456439,0.0320585031163706,0.223019665248106,0.0791327782912249,0.0419745173982806,0.2040106068366475,0.4883121071357482,0.1284175474424694,OC1(c2ccc(Cl)c(Cl)c2)c2ccccc2C2=NCCN21,1,2.956275932,OC1(c2ccc(Cl)c(Cl)c2)c2ccccc2C2=NCCN21
1760,0.5764693265930283,0.7673884536233359,0.018915655495952,0.3244314085902245,0.4596319432046319,0.0,0.0113109269523061,0.0147558467842171,0.3491194474324836,0.4291376861456035,0.0205244918101572,1.0,0.5910517285854273,0.3568743793130096,0.2490564293297086,0.9483100169799498,0.0,0.4902492702947406,0.0171620480954005,0.0271096853185327,0.8556887013432507,0.0368830730177017,0.0269634662633474,0.1577798941546041,0.0962106536458378,0.013449870167036,0.0348054169393912,0.4880198325915393,0.2079096804145957,Cc1cccnc1-n1c(C)nc2ccccc2c1=O,1,2.803576382,Cc1cccnc1-n1c(C)nc2ccccc2c1=O
5239,0.441395913125161,0.7078249645560447,0.0067578534808685,0.1184721871824671,0.296620732608763,0.0118621935246749,0.1356451562032511,0.0110490059926682,0.3491639883664633,0.3103806854333161,0.0379892600421372,1.0,0.5700104446001886,0.3614494849752525,0.1684283585116984,0.8493720525340579,0.0,0.5380741102687394,0.0152188358686086,0.0532568719594996,0.8556355995904921,0.0063445084526332,0.0123953591684941,0.0315205361113181,,0.0,0.1745016930663933,0.4880212504155553,0.0,O=C1CCCCCS1,2,2.296,O=C1CCCCCS1
8855,0.4541078041958057,0.7470310466065264,0.0208238484530572,0.2958866265610527,0.4810528407620793,0.0479091249238263,0.0661501756871766,0.012131138249959,0.34888508745849,0.4649383427390014,9.134120781371808e-05,1.0,0.69298384128437,0.3572617280789411,0.3892424285374119,0.9498147080750656,0.0118500928581839,0.5453342253531375,0.0188933388408972,0.0439456013476431,0.8676799215899176,0.0308336656798019,0.0484654100206281,0.1735360632846045,0.1090756935777052,0.0104719470304945,0.2040281634383512,0.4829823866637103,0.0,O=C(OOC(=O)c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1Cl,2,2.084945004,O=C(OOC(=O)c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1Cl
10717,0.4540095069678147,0.9349714141957228,0.0140659949721886,0.2704835934703474,0.3146214529045055,0.0360469313991514,0.0067734521023142,0.0117588753081838,0.3472793136413464,0.4205875053868698,0.0492224791221697,1.0,0.5372881108321136,0.3610923657164965,0.1227423945211071,0.9687339417658256,0.0114845687697843,0.5311232960082841,0.0127619834413893,0.0302896683678868,0.8675526530724219,0.0,0.0182972500743265,,,0.0,0.0356034746221958,0.482985818352324,0.0,CC(=O)OOC(C)(C)C,2,1.712517618,CC(=O)OOC(C)(C)C
1623,0.4422691850041917,0.7268746242840132,0.0104119242265286,0.2905485413774826,0.3154004750684419,0.0235816948864559,0.0086809230540276,0.0127756549743119,0.341805697252935,0.3978546902934175,0.0205244918101572,1.0,0.511553798562162,0.3592920787849767,0.1359822208111756,0.9600063132976104,0.0,0.4104304379275505,0.0094466694204486,0.0,0.8565191676568978,0.0,0.0120593512989975,0.0277427029091172,0.0145070877644708,0.0,0.0348392560227199,0.4879544106391797,0.0,C=CC(C)C(=O)OCC,2,1.668299182,C=CC(C)C(=O)OCC
4026,0.9958092088239534,0.9599273345364404,0.0423484233654664,0.2340911891394523,0.5685968403935481,0.1052465722117844,0.010851999544656,0.0594661857529971,0.3468282462022056,0.4109562446414779,0.1143410159010785,1.0,0.5965348011978284,0.3575750976998734,0.1898098463156873,0.9515813696638212,0.0816313646850823,0.4192852913989729,0.0384224421256801,0.159736675382069,0.995291202527156,0.1063076003101292,0.0539666372486801,0.2446055381713829,0.1546293487034529,0.0728268789582133,0.0608378391353906,0.4132079073738012,0.0,CC(=O)OCC(=O)C1(OC(C)=O)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,2,2.217072266,CC(=O)OCC(=O)C1(OC(C)=O)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C
9574,0.4411033430837723,0.9378632985855944,0.0109622122369801,0.0212426823065965,0.434961153247995,0.0335766908642588,0.1429066443483845,0.014436951364793,0.3513504194533366,0.4685221355013821,0.0394734512273189,0.8785056822192417,0.62384134242169,0.3569947490384683,0.1804487569560193,0.8269885900610042,0.006668792743928,0.4476763447242471,0.0249959591242973,0.1138594016543095,0.8541119211851508,0.01366484520812,0.0321640996230341,0.0881771096099518,0.0456588129002588,0.0052359735152472,0.1748346623016762,0.4882527192707003,0.0,COP(=S)(OC)Oc1cc(C)ccc1C(C)C,2,2.563199375,COP(=S)(OC)Oc1cc(C)ccc1C(C)C
4255,0.5748950813719065,0.9377884781189316,0.0190225459728023,0.2522815910105361,0.5582621144054094,0.0235816948864559,0.0111403533591826,0.0696902759368944,0.3490870892774227,0.4640274253499503,0.1330998101905761,1.0,0.5162589303131242,0.3571305539493153,0.1342642273196286,0.9494768861850594,0.0,0.4618603363540146,0.0172590291122645,0.1366654931680747,0.8566182343430206,0.1057090941259694,0.0407608938615119,0.1641298032293414,0.0531290427330158,0.0769131111315583,0.0348395362378639,0.4879534821046872,0.1556714522906353,CCCN(CCC)CCCCCCCCNC(=O)Oc1ccc2c(c1)C1(C)CCN(C)C1N2C,0,4.4126259480000005,CCCN(CCC)CCCCCCCCNC(=O)Oc1ccc2c(c1)C1(C)CCN(C)C1N2C
4015,0.5756085376494415,0.937730316572508,0.0362833785308497,0.2564980458769869,0.4576266215075659,0.0363584774466237,0.0098528779775967,0.0337670353498531,0.3472501083280042,0.4314505836636739,0.0389142321660431,1.0,0.6504823188199734,0.358187443265665,0.2096889634097944,0.9548258266182876,0.01142290383536,0.5376861944874857,0.032919667391031,0.0271096853185327,0.8558310284611141,0.0490382205908244,0.0375248033378121,0.0700691268032165,0.0864221695984312,0.0198047124089929,0.0348431407564822,0.4879123282429995,0.2008676826453349,CC(C)C1(C)N=C(c2ncccc2C(=O)O)NC1=O,2,1.7760305159999998,CC(C)C1(C)N=C(c2ncccc2C(=O)O)NC1=O
6653,0.5911464535120781,0.70516248527474,0.0176963122785486,0.3167992545790796,0.2985561108916494,0.0,0.0037306331047781,0.0315899955272164,0.3418457903449174,0.2605436903309804,9.134120781371808e-05,1.0,0.6464757528202014,0.3638093871379712,0.1343317746973383,0.9827207550771804,0.0,0.5655859305430965,0.0160557461252491,0.0572634389105794,0.8585999156804769,0.0063445084526332,0.0256904453485331,,,0.0121673029354414,0.0349000358841612,0.4858769987905036,0.4695156911119387,O=NN1CCNCC1,2,1.707102698,O=NN1CCNCC1
9529,0.5741483659686628,0.7491932651603365,0.0184524634296007,0.292689735741018,0.4915853977236556,0.0354438884111308,0.0114489660197847,0.0251750453198022,0.3488907565433672,0.401120515506919,0.0193148488112453,1.0,0.564306816219904,0.3570193458221445,0.2397873789586475,0.9489122556567724,0.0060587090966886,0.3954344581184978,0.0167417970223235,0.0551706017672559,0.8558618261404135,0.0350840896361251,0.0255986794035969,0.2163229533062707,0.0937175649812987,0.0150851323403774,0.0348180640420368,0.4879711634939697,0.0579346507485615,CC1Oc2cc(C(=O)C=Cc3ccccc3)ccc2N(C)C1=O,2,1.94356376,CC1Oc2cc(C(=O)C=Cc3ccccc3)ccc2N(C)C1=O
894,0.6024064760889474,0.9416688531262828,0.0895346305350462,0.0305542226543178,0.5746086957687524,0.11985322081924,0.1360102150107859,0.0584233275863306,0.3449476343606934,0.5131685925826347,0.0247553382180313,1.0,0.7689217342228535,0.3559452074597667,0.2699764755989703,0.8450732777767037,0.0586087029662539,0.5207575045833284,0.0902641834737162,0.0787340243099993,0.8562475314872255,0.0351971352356323,0.1050875194461306,0.2593345164923513,0.1409392368733392,0.0152089350886782,0.1745701547814321,0.48778910873384,0.1032428767952723,CC(=O)Nc1ccc2cc(S(=O)(=O)O)c(N=Nc3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3)c(O)c2c1,2,2.319105681,CC(=O)Nc1ccc2cc(S(=O)(=O)O)c(N=Nc3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3)c(O)c2c1
2288,0.5884651742210238,0.9410103390668888,0.0630257922761733,0.0322083107425166,0.5456030076649596,0.0687675862906312,0.1359167852279308,0.0349333735633415,0.3455181620938051,0.4587952490504463,9.134120781371808e-05,1.0,0.7197115902309257,0.3559536786048187,0.3024395920671912,0.8461824251734799,0.0311842656936264,0.5243699895593441,0.0601928844668737,0.1518997968355334,0.9952022841631238,0.0494560290190183,0.067800895577579,0.3119424890362281,0.1853403109848364,0.0197434211664248,0.1745516982138351,0.4852829764994312,0.1242371253670303,O=C1C=C(S(=O)(=O)O)c2cc([N+](=O)[O-])ccc2/C1=N/Nc1ccc2ccccc2c1O,3,1.397599155,O=C1C=C(S(=O)(=O)O)c2cc([N+](=O)[O-])ccc2C1=NNc1ccc2ccccc2c1O
10985,0.4418778814717525,0.7585610869404478,0.0492052495100853,0.2891841864534133,0.4850625607759754,0.0859802500002265,0.0112635314641134,0.0324034156226153,0.3485312580622307,0.4434255529244583,0.0090982735100735,1.0,0.5909279852584803,0.3571668928159769,0.2856802623224065,0.9494950984650472,0.0289532055509955,0.3983865831878059,0.044643594763025,0.0774165134533735,0.8560071484265175,0.0468581491915655,0.0422411217700035,0.2054883306673226,0.2194072747061185,0.0129768254477645,0.0348336341900496,0.4879647932237725,0.0,O=C1C(=O)C(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21,1,3.273523191,O=C1C(=O)C(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21
11009,0.5763717307405731,0.941204203376092,0.0424394782161167,0.0315781780112013,0.4564010229328358,0.0325460239323564,0.1359127123222249,0.0258356470900243,0.3468773736173656,0.4297119238483254,0.0073150520623366,1.0,0.7511059167035053,0.3574441216381072,0.2420092480457994,0.8463993285478933,0.0099489743934044,0.3796835800364965,0.0415150589967852,0.024880933399369,0.8550567008526477,0.0213495499074952,0.0513491378633671,0.1067164409705072,0.0191754998287492,0.0096735702991928,0.174549957718564,0.4879704042316869,0.2579590370496826,COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1,3,1.669485792,COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1
4900,0.6024170407289355,0.941400850674352,0.1060036817830914,0.0320218279357557,0.5901509137501034,0.1016299918074916,0.1359582807251006,0.0567018527561729,0.3449565952523888,0.4698304580284632,0.0145387629168595,1.0,0.8684465914613264,0.3559390555803258,0.3390346689513174,0.8461032772237637,0.0630408125106849,0.5244346183296622,0.102196440437492,0.0766411871666758,0.9952030749886648,0.0559502122835398,0.1304277885015091,0.2294340769291857,0.2695311636769637,0.0161309003165176,0.2040106049403706,0.4852800014380857,0.2228431399266919,O=[N+]([O-])c1ccc(O)c(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(Nc4nc(Cl)nc(Cl)n4)c3c2O)c1,3,1.840980541,O=[N+]([O-])c1ccc(O)c(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(Nc4nc(Cl)nc(Cl)n4)c3c2O)c1
5997,0.4438969321682653,0.710289079263934,0.0244779191987173,0.3423359472942695,0.3512568996112948,0.0588828911346929,0.0039788916427124,0.0258649057631022,0.3489071412869302,0.5610084816692659,0.0205244918101572,1.0,0.5919460508121885,0.3637456771309177,0.1639551891873505,0.9816924024510768,0.0122194544871628,0.4453352564101295,0.0222086528618379,0.0,0.8583134832045928,0.0,0.0307356551925268,0.0182557251738753,0.0072535438822354,0.0,0.0349076474657159,0.4878636630406756,0.0,CCOC(=O)OC(=O)OCC,2,2.280473921,CCOC(=O)OC(=O)OCC
951,0.442726390012863,0.7729488395857858,0.0404956551000613,0.2259498301498027,0.5105546411129545,0.0841510719292408,0.2092922556106351,0.0620197615631753,0.34888738743103,0.4452648128760108,0.0193148488112453,1.0,0.7072044542601708,0.3570596128825093,0.2783164763643372,0.9478211840112506,0.0179088019548725,0.4170125848939402,0.0367414378333722,0.0782682455614825,0.8568711387959834,0.0167837217366845,0.0662236632931849,0.1047777934139957,0.2175999375290791,0.0034008645583099,0.5909227515324983,0.4878635221491647,0.0,CC(O)COC(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)OCCOCCO,2,2.253823822,CC(O)COC(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)OCCOCCO
488,0.441689713099753,0.936372257396142,0.0331875136087412,0.2684696220717675,0.528723576606694,0.0607120692056787,0.066027643100722,0.0344200079356158,0.3418029476359865,0.3967283871606189,0.1063439055599248,1.0,0.5591939289275165,0.3568149915739561,0.1907896870578125,0.9477223299776152,0.0055595223406923,0.5074754550605296,0.0301108097914907,0.0524282837148027,0.8557068692903069,0.059516238139596,0.0357867559532604,0.2170674342644847,0.1575086336899687,0.0297756873257876,0.2040017897705003,0.487971540295692,0.0,CC(=CCc1c(O)c(Cl)c(C)c(C=O)c1O)CCC=C(C)C1CC(=O)C(C)(C)O1,3,1.779114935,CC(=CCc1c(O)c(Cl)c(C)c(C=O)c1O)CCC=C(C)C1CC(=O)C(C)(C)O1
11245,0.9965228255865808,0.941106101680429,0.0238167818048654,0.0319104214218329,0.401113311590149,0.0534135800589484,0.1359209747640222,0.0085720004606992,0.3457102707722065,0.4702413186235186,0.0164287167012539,1.0,0.8674808018850644,0.3572704413208298,0.273216723549488,0.8463196494005344,0.026460867486613,0.5456948159231485,0.024618810725382,0.0,0.9966166606019428,0.0073260073260073,0.0407642223412114,0.0554854058182344,0.0145070877644708,0.0060459814369954,0.1745509671366542,0.4131885433309583,0.0754900684909174,NS(=O)(=O)c1ccccc1C(F)(F)F,2,2.291853189,NS(=O)(=O)c1ccccc1C(F)(F)F
8458,0.5742349031487366,0.936595293461998,0.0815732694629743,0.2521884038881613,0.6524667654581531,0.1791070561847697,0.0099321898973407,0.1525862434317367,0.3417127966780771,0.410861117087953,0.2732155873412955,1.0,0.5553564203845568,0.3583305571794521,0.147752938459683,0.9553352034277632,0.1146528198998698,0.4119337547291304,0.0740108834252257,0.1715513115922594,0.8575838277651109,0.033349286132757,0.1011909802254905,0.420805556446068,0.3972790312918464,0.0117461874010321,0.0349324023027074,0.487863142509666,0.0218587260170617,CCCC(=O)OC1C(C)OC(OC2C(C)OC(OC3C(CC=O)CC(C)C(O)C=CC=CCC(C)OC(=O)CC(O)C3OC)C(O)C2N(C)C)CC1(C)OC(=O)CC,2,2.315973493,CCCC(=O)OC1C(C)OC(OC2C(C)OC(OC3C(CC=O)CC(C)C(O)C=CC=CCC(C)OC(=O)CC(O)C3OC)C(O)C2N(C)C)CC1(C)OC(=O)CC
7321,0.5756576015124184,0.764657116400743,0.0386072566757061,0.2287194453377447,0.533606540062584,0.0371303743192227,0.2091796043418052,0.0547461497892543,0.3490700434874703,0.3823889663037868,0.0192231771562905,1.0,0.7116781283425335,0.3569880758496173,0.249774131733811,0.9485997634614332,0.0059970441622643,0.5122303111431723,0.0350281065354429,0.1014821512705185,0.855654434457284,0.0278351025354884,0.0564111247209288,0.242034829418966,0.2312576487559768,0.0105804675147421,0.5908965444670322,0.4880062721182686,0.1761427140675365,CC1N=C(c2ccccc2Cl)c2c(ccc(N/C(O)=N/CCO)c2Br)N(C)C1=O,3,1.805964583,CC1N=C(c2ccccc2Cl)c2c(ccc(NC(O)=NCCO)c2Br)N(C)C1=O
9866,0.5958569236483549,0.7481552328984006,0.0187493814208515,0.2980707510327919,0.4575834948666836,0.0235816948864559,0.0660273498057056,0.042310206520588,0.3490504911759864,0.4094129761151355,9.134120781371808e-05,1.0,0.6884564072194843,0.3574478483086467,0.231460265004197,0.9509283223488422,0.0,0.3925852264885822,0.0170111887358344,0.1101753888614177,0.855670983033689,0.0418749594056237,0.038960823076159,0.117267867626588,0.0510179336975878,0.0148942423391087,0.2040017858483269,0.488009022400421,0.2075364415217521,COc1cc(C(=O)N(C)C)nn1-c1cccc(Cl)c1,2,2.549107296,COc1cc(C(=O)N(C)C)nn1-c1cccc(Cl)c1
143,0.9956564212938368,0.7644171722969988,0.0238959599358657,0.0579521041302018,0.5076416475101521,0.0466226224917591,0.1357082922044493,0.0221851392070158,0.347269873090001,0.4033069600194167,0.0270061070720892,1.0,0.6104752339274873,0.3567327695554057,0.2572017573201197,0.8483961941222117,0.0170180385689366,0.2668022022112293,0.0216806451033566,0.0,0.9952545892278571,0.0648952174834692,0.0295957623806661,0.3224077804027095,0.1708496111174341,0.0346741732603249,0.1745091683580452,0.4132595422440552,0.0,CC1=C(CC(=O)O)c2cc(F)ccc2C1=Cc1ccc([S+](C)[O-])cc1,1,3.130355702,CC1=C(CC(=O)O)c2cc(F)ccc2C1=Cc1ccc([S+](C)[O-])cc1
11536,0.5878301689003529,0.7075249785968949,0.04364298580732,0.3868805044968008,0.2919750110318114,0.0237243870493498,0.0004620275812019,0.0122561022905229,0.3468236471778697,0.4143087506070407,9.134120781371808e-05,1.0,0.717940151628265,0.3666955529276862,0.1568650006236323,0.9957543739083063,0.0119727947494655,0.5888465074109099,0.0395969899965876,0.0,0.8558189604640319,0.0,0.0350713433491386,,0.0048356959214902,0.0,0.0348149774308323,0.4879699991167348,0.5618951475196882,NC(=O)NNC(N)=O,2,1.528167144,NC(=O)NNC(N)=O
4454,0.4431447462697604,0.7695571274144382,0.0208238484530572,0.295428985612629,0.5148852813889789,0.0471633897729119,0.0123269491547006,0.018301546557571,0.3488886166106051,0.546450836357317,0.0601811500159323,1.0,0.5184664442992237,0.3564512731804952,0.219676958488769,0.9461424736737216,0.0061097272435814,0.4443337306700801,0.0188933388408972,0.048677497658882,0.8575227449222126,0.0682184482258368,0.025081040280098,0.2321700000401039,0.2743376407985903,0.0273888809140397,0.0348758016233785,0.4878567502185441,0.0,Cc1cc(C)c(C2=C(OC(=O)OC(C)C)c3ccccc3C2=O)c(C)c1,2,2.695162035,Cc1cc(C)c(C2=C(OC(=O)OC(C)C)c3ccccc3C2=O)c(C)c1
10594,0.6057692712781793,0.7301976332055122,0.0281280310378273,0.346477129849805,0.3994206491509429,0.0118621935246749,0.0109159661654554,0.0253462621261222,0.3473235126443041,0.3713186680755344,9.134120781371808e-05,1.0,0.6394177607496917,0.3572436735411805,0.1935738794898251,0.9500536268029997,0.0058633814946676,0.5183621713523145,0.0255203749932651,0.0860024547050709,0.8556450628458462,0.0094099417609976,0.031135528180293,0.0832281087273516,0.0239506741958061,0.0060459814369954,0.0348051680729638,0.488020614950796,0.3422912161024994,CN(C)/N=N/c1cccc(C(N)=O)c1,1,3.551,CN(C)N=Nc1cccc(C(N)=O)c1
10256,0.5749382794849012,0.763162307770806,0.0330251984401908,0.266670741655145,0.5149153869156665,0.0706023924964739,0.0112040755758239,0.0386378650449134,0.348864291965746,0.4560017694922865,0.0394734512273189,1.0,0.6019902695697988,0.3571083026626087,0.2105238131023567,0.94931254160708,0.0235981494225823,0.4061220753137767,0.0299635423214381,0.1001385477618766,0.8569144869885029,0.043888557135625,0.0445418446499078,0.1726031274523455,0.2724869961466239,0.0162004993939095,0.0348672936654618,0.4878610700982672,0.0482314240800397,CCOC(=O)C1=C(C)N=C(C)C(C(=O)OC)C1c1cccc2c1OCO2,2,2.514158802,CCOC(=O)C1=C(C)N=C(C)C(C(=O)OC)C1c1cccc2c1OCO2
1196,0.4428648587871271,0.9586449672664112,0.0423484233654664,0.2373412519435044,0.5634824860854079,0.0835218672195356,0.0109156941747335,0.0474968669247624,0.3471410189572573,0.4091163656375331,0.1158183852685057,1.0,0.528293229113214,0.357518686650009,0.1752737065299969,0.9513114938918652,0.0465162688152582,0.4192881153665176,0.0384224421256801,0.1316471404967074,0.857092140851622,0.0954500520275513,0.0423046197557726,0.3063645989382548,0.1642204689453427,0.0713418290386719,0.0348750783658818,0.487863512951873,0.0,CCC(=O)OC1(C(=O)COC(C)=O)CCC2C3CC(C)C4=CC(=O)C=CC4(C)C3C(O)CC21C,2,2.130405456,CCC(=O)OC1(C(=O)COC(C)=O)CCC2C3CC(C)C4=CC(=O)C=CC4(C)C3C(O)CC21C
4553,0.5760723131748964,0.9363752194705072,0.0200676973020051,0.1163351471165199,0.3994997324667163,0.0238309007783555,0.135688962722572,0.0348747861601329,0.3490166330145292,0.4818316213651833,0.0275291355380874,1.0,0.7139957427097068,0.3612105551198183,0.1895428633791796,0.8488860046295045,0.006048062309157,0.5452446752822462,0.0363822488820243,0.0811665270860909,0.8568393460878713,0.0171752618554188,0.0383814797665669,0.0140969758704467,0.0048356959214902,0.0408103746997196,0.1745106202627542,0.4876759107733514,0.1720371265664554,CNC(=O)ON=C1SCCSC1(C)C,0,5.938493781,CNC(=O)ON=C1SCCSC1(C)C
8158,0.5736927611798042,0.7403174100983416,0.0120707060709831,0.2698357766003864,0.414748482884563,0.023439002723562,0.1358647098879627,0.0190966474977601,0.3490381609549621,0.4551843687042783,9.134120781371808e-05,1.0,0.6610208630138686,0.3570604693557679,0.2444569089732395,0.845267412393616,0.0,0.4198536299778558,0.0224780445753488,0.0308318529378149,0.854164271076643,0.0272792281255062,0.0254088885925401,0.1355510272095801,0.0305022958324329,0.0126407582727362,0.1745121567282646,0.4882032570749562,0.0769549130963343,CNC(=S)C=Cc1ccc2c(c1)OCO2,1,2.983216289,CNC(=S)C=Cc1ccc2c(c1)OCO2
1376,0.5740537305083222,0.7528874858956788,0.0226568221857123,0.3174656061670426,0.4660002909098325,0.058740198971799,0.0109401407818842,0.0591384533696716,0.3491345768494307,0.4250290739548598,9.134120781371808e-05,1.0,0.6045823024573602,0.3572317583668725,0.1806478078235754,0.9498523567743004,0.0,0.3766512236175773,0.0205563836856378,0.0816021877400204,0.8557257644193011,0.0183605899122299,0.0388555663482653,0.1222001230481923,0.0737783374074686,0.0144690473236464,0.0348172017712955,0.4879948495364962,0.0688285214117335,COc1cc(C(=O)N2CCOCC2)cc(OC)c1OC,2,2.193909578,COc1cc(C(=O)N2CCOCC2)cc(OC)c1OC
6902,0.4400617668784587,0.9382024435987512,0.00730814149132,0.0145098498563892,0.4290967169347524,0.0223844605761725,0.1438342551867975,0.0371753862470143,0.3513117609895615,0.3108866098754292,0.0205244918101572,0.8532480608299411,0.7024986619390803,0.3637782725261562,0.2038869236726208,0.8230841658026932,0.0108521423727644,0.5162340909656177,0.063993103572134,0.1606112719543015,0.8532886152109712,0.0,0.0581928823956263,,,0.0,0.1749373473869362,0.4882069744776242,0.0,CCP(=S)(OC)SCSCSP(=S)(CC)OC,0,4.977757597,CCP(=S)(OC)SCSCSP(=S)(CC)OC
9583,0.439426066425207,0.9363681889077354,0.008008867950672,0.2644465055144295,0.3572683526100557,0.0126340903972739,0.0110117703486174,0.0052246875684245,0.3525328864759311,0.2982942752916834,0.038263808228407,1.0,0.460981492267459,0.3571998383404565,0.1594635129772204,0.9498073059487344,0.0055595223406923,0.6078538627330903,0.0072663924857671,0.0,0.7121733070848012,0.0044862449501523,0.0056890951381107,0.0456037057445697,,0.0069812980203296,0.0347353690707474,0.4883122710664836,0.0,CCC(C)(O)c1ccccc1,2,2.030602613,CCC(C)(O)c1ccccc1
3925,0.4422537503173018,0.7400132932062417,0.0147667214315406,0.2958451295808049,0.3725881576433808,0.0244962839219488,0.0660689556199675,0.0112589689847476,0.3473214574685669,0.4021326671626452,0.0095658209163945,1.0,0.6830028684841003,0.3572442171337999,0.3106415632633982,0.9497569278731274,0.0059250464290919,0.5811762069593207,0.013397747885275,0.0439456013476431,0.8556540107534879,0.0161929921688284,0.0229747877953901,0.1117907307679212,0.0366313342828796,0.0052359735152472,0.2040105721386342,0.4879530236863326,0.0,O=C(O)Cc1ccc(Cl)cc1Cl,2,1.816988571,O=C(O)Cc1ccc(Cl)cc1Cl
3613,0.5769662448304722,0.9356420606560818,0.020380450919456,0.0270382620236151,0.4094715078396165,0.0328512176329117,0.6409655447867546,0.0289992416275061,0.3252494872135466,0.5148543202445486,0.0586086145469846,1.0,0.605139017213396,0.3618087779233888,0.1482420286883438,0.4909026926964891,0.00873915549145,0.486422296593134,0.0184910472153876,0.1412414967556302,0.8539504644842105,0.0,0.0329379520005253,,,0.0,0.1399243088227086,0.4882797866118575,0.0712673005219646,CCO[Si](CCCC#N)(OCC)OCC,2,1.67233819,CCO[Si](CCCC#N)(OCC)OCC
1304,0.5753221697717159,0.9378749810344024,0.0215126981927591,0.020893063219686,0.482220945548638,0.0223844605761725,0.1429085543581901,0.0059617161593679,0.3472916807176069,0.4815021536213464,0.0103079165089854,0.8638371870241708,0.8029270103353839,0.3574604682653196,0.2907266789881281,0.8270248100479191,0.0065931490940592,0.4414015929890711,0.0345683446777176,0.0955977286710502,0.8539263632639787,0.0250125535704988,0.0509911867654549,0.1484501302305076,0.0280219771170728,0.012091962873991,0.2040105879273074,0.4882728963523205,0.1040037532460816,CC(=N)NP(=S)(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1,0,5.006080783,CC(=N)NP(=S)(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1
12253,0.5747619953651395,0.9375209120661304,0.0278073596072764,0.2503722323611918,0.512368141588827,0.0355865805740247,0.011978681649254,0.0394247445965545,0.3472315506860972,0.4049833823032956,0.0660363566379191,1.0,0.5845360228459009,0.3564191827331931,0.2236957695055161,0.9460249355217812,0.0173689298507315,0.5064167092582893,0.0252294319426734,0.1249281873036615,0.8560068888236043,0.1517190628425227,0.0319497884889722,0.2013616998677573,0.298340322375675,0.0834678511353517,0.034824691016137,0.4879711879397925,0.108142243289822,CC(=O)C1C(=O)C2C3c4c[nH]c5cccc(c45)CC3C(C)(C)N2C1=O,0,3.970541867,CC(=O)C1C(=O)C2C3c4c[nH]c5cccc(c45)CC3C(C)(C)N2C1=O
858,0.575706829286972,0.7429756275728742,0.0255230705279201,0.3264434667861925,0.3579782619818704,0.0237243870493498,0.0051856070570616,0.0421852224574184,0.3489118940902828,0.4024833340859798,0.0095658209163945,1.0,0.694503746222529,0.3623957327521061,0.1855726744186047,0.97545022502398,0.0059863973747327,0.5261463289945738,0.0231569116933962,0.0616637058756298,0.8558503044255701,0.0199388664451215,0.0311754508984162,0.0268512759476997,0.0217606316467063,0.0038476390257247,0.0348150154319179,0.4879713051132767,0.3351923235798671,CN1C(=N)CC(=O)N(C)C1=O,3,1.394821875,CN1C(=N)CC(=O)N(C)C1=O
1222,0.5741370929177088,0.936152109928908,0.0012826857222035,0.2657561780005437,0.4984810238275543,0.0,0.0125733358987545,0.0121402070387771,0.3532139830558116,0.3278094340479868,0.05804606811452,1.0,0.4345329533224277,0.3558740670763991,0.187699595672859,0.9433363271440636,0.0,0.5423438713816857,0.001163772202367,0.0572634389105794,0.7118223861788091,0.0309422317885098,0.0071066002687761,0.2470775092819085,0.0403277447062418,0.0173279363892382,0.0175112998405992,0.5355624318099577,0.0557368975560678,CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12,2,1.899650908,CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12
12000,0.5741763818998311,0.9412031886944427,0.0297986896019319,0.0315782142012588,0.4342142267521216,0.0326887160952503,0.1359127123991396,0.0212847602401737,0.3468238096705495,0.4349844004754293,0.0270061070720892,1.0,0.7680235172494642,0.3574705826387472,0.2261128462576391,0.8463993927053289,0.0159353717681372,0.5549224265140562,0.0300461557802481,0.0506045201291112,0.8557260150249378,0.0109890109890109,0.0435781534190563,0.0843770034340402,0.011514283189158,0.0060459814369954,0.2040017874885583,0.4879330051152524,0.144137992222275,CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1,2,2.086053926,CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1
5445,0.4428711190945174,0.9393059834607668,0.0213741364635087,0.019941967096879,0.4419974172662499,0.055536063726174,0.1429339248863749,0.0257812474999288,0.3514012539536672,0.5304239951827833,0.0409576424125007,0.7012728992210987,0.7169468247390653,0.361306056775209,0.1665466683355005,0.8266055115220153,0.0142082369974163,0.5380946903840921,0.0379662721574684,0.0,0.8550965879960224,0.0,0.0582804673780389,0.0138000310894901,,0.0,0.2040017923160413,0.488080131555366,0.0,CCOP(=O)(OCC)OP(=S)(CCl)OCC(C)C,1,3.789490973,CCOP(=O)(OCC)OP(=S)(CCl)OCC(C)C
11780,0.9956566927348788,0.766885834802402,0.0395415586215087,0.2779830253355284,0.5540912283318803,0.072346318574402,0.0118318141002221,0.0461494272037281,0.3472041982948984,0.4016400158507856,0.1051342625610129,1.0,0.5794824443230151,0.3566614582630499,0.1785134510793917,0.9472486786445494,0.0244156796606646,0.4933742477214411,0.0358757924606238,0.1327802215457024,0.9951932252062377,0.0241022686424263,0.0418537852955184,0.352098352552479,0.2477420033566126,0.0090878071708558,0.060828800617389,0.4132594143828422,0.0391235421981257,COCc1c(C(C)C)nc(C(C)C)c(C=CC(O)CC(O)CC(=O)O)c1-c1ccc(F)cc1,1,3.043247,COCc1c(C(C)C)nc(C(C)C)c(C=CC(O)CC(O)CC(=O)O)c1-c1ccc(F)cc1
8827,0.5732452763943698,0.7033420263260504,0.0103010748431283,0.2880296928497482,0.204328640270571,0.0,0.006084412657868,0.006170181927118,0.3521601520351289,0.2024907985179821,0.0389142321660431,1.0,0.4370840302300963,0.3617105302071108,0.0652144391419954,0.9720007343722384,0.0,0.7294452844803931,0.0093460965140712,0.0264315859727644,0.4429959201382142,0.0,0.0055040273575607,0.0129087470659252,,0.0,0.0174248513100282,0.5357766860753835,0.20720618965242,CCC(C)N,1,2.68230543,CCC(C)N
5465,0.4416800545598172,0.7069823357375798,0.0135157069617371,0.3770660307310648,0.204328640270571,0.0237243870493498,0.0054410192019292,0.012263356851232,0.3416182798700746,0.3988185289229291,0.0103079165089854,1.0,0.5964067070658906,0.3622529294594697,0.1909326136994999,0.9736937237810118,0.0057403656146025,0.5307028882533041,0.0122627107990158,0.0302896683678868,0.8557035004760134,0.0,0.0110347399689586,0.0129087470659252,,0.0,0.0348169851170982,0.4879648631015368,0.0,CC(=O)C=O,2,1.717833252,CC(=O)C=O
1866,0.5740531131596709,0.7272387878898309,0.0080405392030721,0.2990525366957586,0.4756824610102017,0.0118621935246749,0.0072258559579375,0.0242192931670989,0.3491180161905419,0.329546304944411,0.1633837830314612,1.0,0.4358906922955023,0.3609885741344592,0.0978928883244702,0.9683404517863342,0.0,0.4963700292866321,0.0072951276018749,0.085352973795941,0.8556510217222859,0.0,0.0131491695129176,0.0540122761230255,,0.0,0.0348051508150438,0.4880207649073748,0.0621312729300302,CCCCCCCCCCCC(=O)N(CCCC)CCCC,2,2.054042741,CCCCCCCCCCCC(=O)N(CCCC)CCCC
11800,0.5740538082744158,0.7423750609960178,0.0228072606346127,0.2680280882150616,0.4009565920086749,0.0363584774466237,0.1355728597488135,0.0407227705513241,0.3472725113292423,0.4211010120488104,0.0381721365734523,1.0,0.658347162928567,0.3614203842035002,0.1703658678439173,0.8507835118283694,0.0119220905913562,0.5080692975780694,0.0346294067994468,0.0796884579322641,0.8558313500919089,0.0248520057462655,0.0300986460455378,0.0822734927151941,0.0426752498792811,0.0198691224917996,0.1744982646682433,0.4879123618432353,0.0977313452777265,CC(CS)C(=O)N1CCCC1C(=O)O,2,1.709162045,CC(CS)C(=O)N1CCCC1C(=O)O
7349,0.5762513851883673,0.751991549565701,0.0227993428215126,0.2946213053245856,0.4842646038058942,0.0118621935246749,0.0660693324288214,0.0352819470550353,0.3491616289849008,0.3800066998616571,9.134120781371808e-05,1.0,0.7031575820068325,0.3574459739145821,0.287029421102515,0.9507665855513916,0.0,0.5284172981136044,0.020685691708123,0.0828510900923551,0.855656758359989,0.039267779137946,0.0454113224339489,0.1816922806841613,0.0791327782912249,0.0215264302953686,0.2040105798799689,0.4880206410087432,0.2368345672474099,O=C(c1cccnc1)N1CCN=C1Nc1c(Cl)cccc1Cl,1,3.622206249,O=C(c1cccnc1)N1CCN=C1Nc1c(Cl)cccc1Cl
11726,0.5740526820187128,0.7268207588416455,0.0116946099487321,0.3175107043315153,0.3203385613453064,0.0235816948864559,0.0041020898617385,0.0375768894484511,0.3473836150865086,0.3319554086548552,0.0103079165089854,1.0,0.6015734704560353,0.3634880057289626,0.1380912274783713,0.9802261770240336,0.0,0.4938705778112381,0.0106104416228156,0.0875531072784663,0.8556615873808602,0.0051802694592421,0.0194100044509269,0.0210798956867775,,0.0099345612458998,0.0348068494233684,0.4880100393355067,0.149413593828877,CC(=O)N1CCOCC1,3,1.323664199,CC(=O)N1CCOCC1
559,0.591144666117269,0.7071322961316066,0.0233456719254141,0.3101138634503149,0.3670889997460329,0.0235816948864559,0.0059188108421008,0.0245803698736963,0.341818607688129,0.3978892624757092,0.0394734512273189,1.0,0.6370127312312616,0.3618999915550756,0.1356622778364584,0.9728432427124012,0.0059250464290919,0.4346802843062597,0.021181372460983,0.0589213878231765,0.8586318611835287,0.0,0.0311613687365404,0.0131187142436828,,0.0,0.0349031704486561,0.4858755717877837,0.2093930981471424,CCCCN(COC(C)=O)N=O,2,2.064956892,CCCCN(COC(C)=O)N=O
4607,0.5737726238237808,0.7695205536840268,0.0550763079237514,0.3141449966443342,0.5643270341783391,0.0742607486384455,0.0120482796608655,0.0324034156226153,0.3489042403095119,0.4195440533695117,9.134120781371808e-05,1.0,0.6118244193791298,0.3565769223123791,0.2814241896487513,0.9466828304035804,0.0228944964543069,0.5330963311389663,0.0499703669115137,0.0741006156281792,0.8558284773723791,0.0674206269850786,0.0493705934277248,0.4613158342448156,0.3561051501015276,0.0245617995877942,0.0348264166468621,0.4879715014581406,0.0767448657521045,O=C1c2ccc(O)c(O)c2C(=O)c2c(Nc3ccc(O)cc3)ccc(Nc3ccc(O)cc3)c21,3,1.782413376,O=C1c2ccc(O)c(O)c2C(=O)c2c(Nc3ccc(O)cc3)ccc(Nc3ccc(O)cc3)c21
10846,0.5760725731939373,0.72954984645272,0.0237217680476652,0.1177300237071356,0.4000360734392095,0.0355504021401366,0.135645258901967,0.030110722616996,0.3490161772461283,0.4818629163121165,0.0470271913277889,1.0,0.7034897919970383,0.3618071285808142,0.1731002885716553,0.8493713678454565,0.006048062309157,0.5165740392975897,0.0306100824338643,0.0308318529378149,0.8568564808909886,0.0264043244041203,0.0384718166750759,0.0220629595605014,0.0349164124699611,0.0390749430203633,0.1745016965403889,0.4876695419469575,0.172314586527578,CCC1OC(C)SC1=NOC(=O)NC,0,4.162918707,CCC1OC(C)SC1=NOC(=O)NC
1373,0.5769672220241324,0.9379388634155786,0.0234842336546645,0.2241245210483788,0.5260478172941982,0.0353011962482369,0.2092865845426781,0.0060968568336358,0.3253566851880893,0.4092030317498229,0.0295314241124171,1.0,0.6259189261762461,0.3572319511877763,0.2704949100992479,0.9499383956771942,0.0060587090966886,0.4115111995914837,0.0213070885939548,0.024338748829441,0.8565730768166662,0.1456307286779898,0.0365075141766022,0.2428193706721668,0.1102021534088252,0.1858334640118987,0.5909068018311818,0.4879393902598282,0.0389094473220833,CC1(C)C(C=C(Br)Br)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1,1,3.822654907,CC1(C)C(C=C(Br)Br)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1
5971,0.5754795338747412,0.7396489562756199,0.0164571745283952,0.2928123862175846,0.4116108180482566,0.0238309007783555,0.0660854734836084,0.0255892440573277,0.3490995746120724,0.4125346285094263,9.134120781371808e-05,1.0,0.7536120817654219,0.3574460759337104,0.2502747519644416,0.9507666756838136,0.0059863973747327,0.5362238158936243,0.0149314847075303,0.055712786337184,0.8557260270551116,0.0161929921688284,0.0370395443218234,0.0832281087273516,0.0349164124699611,0.0052359735152472,0.2040106024143236,0.4877040212268851,0.1686903593945417,CON(C)C(=O)Nc1ccc(Cl)c(Cl)c1,2,2.3048774030000003,CON(C)C(=O)Nc1ccc(Cl)c(Cl)c1
7380,0.574716039262029,0.765190757364177,0.0170628872305469,0.3169373470423735,0.4187531958096739,0.0109284999221816,0.0118905206813957,0.0051008047451051,0.3491105925761327,0.4739964778808278,9.134120781371808e-05,1.0,0.5922550609233018,0.3564115131272685,0.3064609294388443,0.9459084594931136,0.0,0.406571820659286,0.0154810438030926,0.050673107861276,0.8580252020996524,0.0331361857915475,0.0195859062045242,0.1632543970054656,0.088255949006193,0.0135059728044464,0.0348835258157531,0.4877829378854924,0.0856492356752396,O=c1oc2ccccc2c2ncccc12,2,1.75082345,O=c1oc2ccccc2c2ncccc12
2778,0.591180381953609,0.9400704544829476,0.0264494546606227,0.0303415770447319,0.3580136655417966,0.0208265225705754,0.1359636631842457,0.0384983751845728,0.3417915474978987,0.369437465697882,0.0184810815636996,1.0,0.754404547526963,0.3620199838840575,0.1766464269651032,0.8451522931181256,0.0097643157379881,0.5123781929241937,0.0270074172518453,0.0308318529378149,0.8586174947537125,0.0281763019410346,0.0373765065260726,0.0307370380080616,,0.0687633144158168,0.174549472782836,0.4858754553863126,0.2224523180773296,CN(N=O)C1CCS(=O)(=O)C1,2,2.375878118,CN(N=O)C1CCS(=O)(=O)C1
6660,0.5769672880972208,0.753943010673412,0.0343316376016944,0.3291317467401246,0.4260351039370654,0.0126340903972739,0.0093064737941976,0.0386723993631397,0.3526073554520461,0.4085986822526348,0.0103079165089854,1.0,0.644277381744642,0.3587097773380178,0.1997256418818131,0.9571989241380298,0.0,0.5476831465894385,0.0311488658608861,0.0286317194552897,0.7174670295084488,0.0305583032697751,0.0395708405140424,0.0858524925909305,0.0349164124699611,0.0097955660308411,0.0347353334293429,0.4883120059354425,0.3990612239170664,CC(=CCNc1ncnc2[nH]cnc12)CO,3,1.4658743769999998,CC(=CCNc1ncnc2[nH]cnc12)CO
9011,0.5742129337272235,0.712697228942289,0.0230408361210633,0.2700831699817305,0.3207102610655415,0.0237243870493498,0.1358644252896571,0.0171736206203766,0.3489078955945565,0.3883641890504719,0.0095658209163945,1.0,0.8424855514358001,0.3624890739006143,0.2848694646095234,0.8453306056423197,0.0,0.5532921167965352,0.0324311704171979,0.0,0.8558194600903045,0.0179449798006093,0.0304654546243829,0.0268512759476997,0.0217606316467063,0.0048095487821559,0.1745121542238346,0.4879709926482037,0.2729082055064863,O=C1CC(=O)NC(=S)N1,3,1.283768447,O=C1CC(=O)NC(=S)N1
243,0.5747136974861486,0.7330908066215422,0.0259268789960212,0.2953221159334013,0.4444316333418129,0.0471633897729119,0.0099848137936009,0.0295101841929756,0.3488887956942444,0.4343918278471178,0.0589715070170204,1.0,0.6004712534352521,0.3580750063887855,0.1848678863401856,0.9541897500690673,0.0118500928581839,0.4147626890235354,0.0235232844237711,0.0542193706370654,0.8568727409957065,0.0084593446035109,0.031330771419159,0.0910122089585892,0.0712755096284107,0.0046831970833925,0.0348577900699073,0.4878635184804806,0.0702383704435918,CC(C)OC(=O)c1cncc(C(=O)OC(C)C)c1,3,1.681659691,CC(C)OC(=O)c1cncc(C(=O)OC(C)C)c1
395,0.5740632744746883,0.9389904465920432,0.0153486806943922,0.0300101666708937,0.4241954866444435,0.0336788742236962,0.135734156757563,0.0205445578745983,0.351614636365906,0.4919142434035565,0.0205244918101572,0.8536796781252205,0.6315891815260067,0.357451517990385,0.1662170842223705,0.8699370738613948,0.0076890528130231,0.5320957106374211,0.0174493992564788,0.055712786337184,0.8546028826122425,0.0051802694592421,0.0332260884317921,0.0426379426898929,,0.0069812980203296,0.1650815076145724,0.4881260435685656,0.0830518245317622,CCOP(=O)(OCC)N(C)c1ccccc1,0,3.773256494,CCOP(=O)(OCC)N(C)c1ccccc1
961,0.4403874743697598,0.5126102432777891,0.0189710801876521,0.3109092456489941,0.3929200193696393,0.047792594482617,0.0059253750150661,0.0519762745531573,0.3524254231372613,0.2962271185042407,0.0292568759261472,1.0,0.50648496565561,0.3619094688921589,0.1033637590284942,0.972820111202923,0.0,0.4941757109211296,0.0172123345485892,0.0289035036829259,0.8535651100157282,0.0,0.0253995819568613,,,0.0,0.0347788547906017,0.4881885558194527,0.0,CCCCOCCOCCOCCO,3,1.595544647,CCCCOCCOCCOCCO
8940,0.1390330037141132,0.7106917337773564,0.0,0.2710917913287085,0.2985561108916494,0.0,0.1355728259841634,6.257541731269304e-05,0.3527269728762421,0.2861729752004236,0.0085801761209257,1.0,0.4955915634770945,0.3572763180548863,0.2246284427335502,0.8507829595974498,0.0,0.6050370342001136,0.0139365313122968,0.0251673370741379,0.5753042493637326,0.0063445084526332,0.0057356189949836,0.0511884289605477,,0.0069812980203296,0.1744982616279812,0.785858660404336,0.0,SCc1ccccc1,1,2.40130265,SCc1ccccc1
8902,0.9965233916705648,0.9361709209735752,0.0158554207327936,0.2756035187650519,0.4649585095838858,0.0679947674656158,0.0660273326630334,0.0384748484622661,0.3532113596650529,0.4914123262530825,0.0184864863352607,1.0,0.7918983130123138,0.3572311072294699,0.2514014361098803,0.949876223152715,0.0180432310832681,0.4715490124798272,0.0143855175014816,0.0463115495032625,0.9966179795545254,0.017900188080396,0.0495037311195766,0.1163879115759993,0.024689632032216,0.0134507661944844,0.204001786707384,0.4131883408377912,0.0635368277050777,FC(F)(F)C(=NOCC1OCCO1)c1ccc(Cl)cc1,2,2.665474419,FC(F)(F)C(=NOCC1OCCO1)c1ccc(Cl)cc1
12776,0.5815821765151072,0.9378684434787092,0.0291494289277301,0.0208918165558085,0.546029723255769,0.0345652543005936,0.1429086839515899,0.0116554732479684,0.3473143292457156,0.4345399652000687,0.1621741400325494,0.8829357390376639,0.5987152700018272,0.3572407689929575,0.1527132018522888,0.8270247138160157,0.0114799567110164,0.438947810536306,0.0414970995492178,0.1060482329086632,0.995201733771702,0.0280821380245921,0.0521004984719043,0.0976353946838385,0.0239506741958061,0.0138395559296488,0.1748346493420172,0.4852861997033678,0.0790181989645636,CCCCCCCCCCCCCCCCCNP1(=S)OCc2cc([N+](=O)[O-])ccc2O1,1,3.2874819360000003,CCCCCCCCCCCCCCCCCNP1(=S)OCc2cc([N+](=O)[O-])ccc2O1
2865,0.9965236121358394,0.9361523534547008,0.0195292860112037,0.2754044527273251,0.4972233158326542,0.0570833414103219,0.011331568916363,0.0111961671869409,0.3490907855358833,0.4648485494297433,0.0478450202736453,1.0,0.6458076753115662,0.3570528444764776,0.220530824441849,0.9490441175733976,0.0175160882192648,0.5599377402120833,0.0177187909699897,0.024880933399369,0.9966178318929296,0.0225081183303657,0.0354437823424395,0.2218052957687753,0.0759076061529797,0.0112819549522427,0.0608763447012582,0.4131883352967888,0.0530199669332136,CCCCc1ccc(O)c(C(=O)Nc2cccc(C(F)(F)F)c2)c1,2,2.130129119,CCCCc1ccc(O)c(C(=O)Nc2cccc(C(F)(F)F)c2)c1
11558,0.4410699278289001,0.710047708416754,0.0219244244739602,0.3001009823512235,0.3731272986899632,0.0684798770959214,0.3192981663385608,0.0438268514883724,0.3524457216708678,0.6155379878195353,9.134120781371808e-05,1.0,0.717940151628265,0.3270984164393691,0.2459294955381947,0.5149909350391889,0.0218007897317656,0.4626327760501793,0.0198918841256442,0.0933109114963534,0.8556825466028927,0.0126890169052664,0.0605990295258014,,,0.0028501029820183,0.0348446652688269,0.4882154603243983,0.0,COB1OB(OC)OB(OC)O1,2,1.673539261,COB1OB(OC)OB(OC)O1
1666,0.9965236739151456,0.93615311069952,0.0220233971377105,0.2759122423625081,0.4801083543409203,0.032587057488373,0.0078800925118229,0.0259016826218149,0.3534084582725404,0.5058009418156745,0.0656755415682555,1.0,0.6875305097758547,0.3599120747840787,0.2210659802932205,0.9639715675945344,0.0119117249191058,0.484163585480856,0.0199816813634812,0.0550633054280542,0.9966175004625116,0.0703552169745619,0.051643600151925,0.1301475416103244,0.0779874486819142,0.0493998252233869,0.0608763289367693,0.4131883922397613,0.3114754035660689,FC(F)(F)c1nc(NC2CC2)c2ncn(CC3CC3)c2n1,1,3.473171536,FC(F)(F)c1nc(NC2CC2)c2ncn(CC3CC3)c2n1
746,0.9978467160253814,0.9756340308097688,0.0,0.2172806526375253,0.4790653471290379,0.1412105824496167,0.4200407952446132,0.0407168303637918,0.3524239142752435,0.572527346677283,0.0623755152240347,1.0,0.6310719360774084,0.3611141202581756,0.3087301724190562,0.8654420971922626,0.0462915303236638,0.6686314042752168,0.0,0.0474590011257803,0.997809087634384,0.0,0.0788959347228851,,,0.0,0.999956374017025,0.413051276645859,0.0,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCI,2,2.088290044,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCI
4404,0.5741566174332087,0.735913651488534,0.0184524634296007,0.2889611560756094,0.4626811713161317,0.0354438884111308,0.011257856470608,0.0242712518917054,0.3489074309732988,0.4709547503225952,0.0686389859456524,1.0,0.548569713408437,0.3569875214195558,0.1635516430798309,0.9487499098564584,0.006048062309157,0.4619731309457838,0.0167417970223235,0.0589213878231765,0.8566911503862179,0.01366484520812,0.0252292012026031,0.1249049071375489,0.0702439023304122,0.0052359735152472,0.0348441406659294,0.487913153224469,0.0650843154688695,CCCC(=O)N(C)C(=O)Oc1cc(C)cc(C(C)C)c1,2,2.356690261,CCCC(=O)N(C)C(=O)Oc1cc(C)cc(C(C)C)c1
8850,0.5740768625133288,0.705137246440519,0.0152378313109919,0.3104327425221724,0.3385720945021622,0.011719501361781,0.0050530051789283,0.0448374025156734,0.3527097108651666,0.2646425740841184,0.0095658209163945,1.0,0.5479530883725603,0.3626629308740263,0.102375020606031,0.976712970625287,0.0,0.4960711601348422,0.0138251827373789,0.0572634389105794,0.8532391952350512,0.0063445084526332,0.019573672639909,,,0.0099345612458998,0.0347525461457218,0.488240350469404,0.2436757236567485,NCCCN1CCOCC1,2,1.689197453,NCCCN1CCOCC1
5838,0.4423371241525931,0.7361468058988558,0.0171697777073972,0.2787503546663187,0.5018555689687674,0.0354438884111308,0.0078031258438493,0.0181134609416756,0.3489078955945556,0.411903369476858,0.1811230994497111,1.0,0.4539168336054118,0.3605388112201484,0.1183867584118399,0.9658203750217323,0.0058740282821991,0.4134025211716953,0.0155780248199565,0.0280895348853616,0.8566093654260305,0.0166750357136659,0.0185820203161653,0.1652331958509844,0.0512502846513989,0.0052359735152472,0.0348439911428151,0.4879132026537279,0.0,CCCCCCCCCCCC1CC(=O)C(CCCCCC)C(=O)O1,2,2.003163761,CCCCCCCCCCCC1CC(=O)C(CCCCCC)C(=O)O1
8615,0.4424582956398131,0.9586408205841352,0.0319364991389378,0.2374108816954585,0.5359366402024397,0.0599401723330797,0.0108252373058678,0.0347837873677631,0.3472088681143174,0.3924781702546794,0.1150762896759148,1.0,0.5118657463556535,0.3575795749066737,0.1729633759640046,0.9516057890359114,0.0169930729635839,0.4227958244635269,0.0289757727052315,0.1013574721288205,0.8567542218717037,0.0965116276577808,0.0299799468724838,0.2734301934937781,0.1149198582152532,0.0730060164366762,0.0348527992099114,0.4878989718982022,0.0,CCC(=O)OC1(C(C)=O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C,3,1.745286289,CCC(=O)OC1(C(C)=O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C
11537,0.995808096983039,0.7395709601826661,0.0103010748431283,0.3389445710106973,0.3209050782801613,0.0217247049922487,0.0106977025377585,6.257541731269304e-05,0.3543451502614699,0.3769857707643442,9.134120781371808e-05,1.0,0.6731366453016033,0.3574286766283197,0.248692087240484,0.950977809066572,0.0115481791963448,0.6362059227148475,0.0093460965140712,0.0265388823119662,0.995346735262042,0.0179449798006093,0.0174063856853451,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.0608377616673137,0.4132079116271571,0.1213130444007248,Nc1ccc(F)cc1F,2,2.197142665,Nc1ccc(F)cc1F
9581,0.5751938151657476,0.937788441988318,0.0204042043587561,0.1180012385270359,0.5545411138160213,0.0243535917590549,0.1356452463616027,0.0864737983090604,0.3545016780903728,0.442922237940143,0.0937177001710709,1.0,0.5635988408509707,0.3571305523869117,0.153017742148848,0.8493948304620841,0.0,0.4600788259486604,0.0276000790215692,0.24426360622693,0.8539753293936977,0.1120536025786027,0.0475132868006944,0.1641298032293414,0.0531290427330158,0.1067167948692578,0.1745017028906892,0.4882154974658306,0.1610393227683827,CN1CCC2(C)c3cc(O/C(O)=N/CCCCCCCCN4CCSCC4)ccc3N(C)C12,0,4.299855998,CN1CCC2(C)c3cc(OC(O)=NCCCCCCCCN4CCSCC4)ccc3N(C)C12
13301,0.4425066750871684,0.7400305074228934,0.0399453670896098,0.261532543008203,0.5284890468026698,0.0725742627303536,0.0094233376777118,0.0476414773256791,0.3488424082298783,0.3902923115765193,0.1332831535004857,1.0,0.5086524571051066,0.3589162557606795,0.1405941006926636,0.958175414811942,0.0238654747577756,0.4054527875874129,0.0362421651909986,0.1641369423471195,0.8566475166298843,0.0361698529618354,0.0353683937817417,0.2840779498127094,0.1030180193811008,0.0316912782441449,0.0348565271601193,0.4878947177323084,0.0,CCCCC(C)CC(O)/C=C/C1C(O)CC(=O)C1CC(=O)CCCCC(=O)OC,0,3.97,CCCCC(C)CC(O)C=CC1C(O)CC(=O)C1CC(=O)CCCCC(=O)OC
1766,0.5755033914772876,0.7375601662007407,0.0133098438211365,0.2893024697456779,0.4370757075412806,0.011719501361781,0.0109471436841926,0.0258725069857828,0.352708902134088,0.3349999467058615,0.038263808228407,1.0,0.5372170670657707,0.3572462415307927,0.1641472939722799,0.9500429923973428,0.0,0.50678929051535,0.0120759325443149,0.0861669425935053,0.8533599272621448,0.0115247779118753,0.0201483710308741,0.1356572124020161,0.0345428495674741,0.0069812980203296,0.034752595100406,0.4882402915036185,0.1501010278249891,CCOC(C1=NCCCCN1)c1ccccc1,1,2.792068417,CCOC(C1=NCCCCN1)c1ccccc1
12799,0.5815834009374361,0.7644719278810398,0.0463192066351273,0.2811074895241975,0.5706605392531607,0.071063684859114,0.0116160909687563,0.0443316221335139,0.3472051964942007,0.435241900342728,0.0292568759261472,1.0,0.6049861783478941,0.3570341053791457,0.2198705192376379,0.9490466021724148,0.0226109287573403,0.4171134678425149,0.0420251073076991,0.1340277279841404,0.9952025638278188,0.0296864255798489,0.0560400943263975,0.3368878497338825,0.2195846647258761,0.0169542595937606,0.0349669174745706,0.4852830780074898,0.0699845789749326,COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1,2,2.047795421,COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1
3839,0.574938698085951,0.9349822831252056,0.0361289811753993,0.2666827233215046,0.5542659375633756,0.0707450846593678,0.0116064998322816,0.042958891346149,0.3488756491892448,0.4276389329001405,0.0886045891416749,1.0,0.5593942668915434,0.3567979358458887,0.1843800824740781,0.947852298874732,0.0350827181923666,0.4103823139096539,0.0327795837000053,0.1023809109424111,0.8571997913254411,0.0242925142847023,0.0435046592030188,0.2671721900680694,0.2467789557730278,0.0101017490821426,0.0348766422855117,0.4878635158654213,0.0380245830344366,CCOC(=O)C1=C(C)N=C(C)C(C(=O)OCC)C1c1ccccc1C=CC(=O)OC(C)(C)C,2,2.714054332,CCOC(=O)C1=C(C)N=C(C)C(C(=O)OCC)C1c1ccccc1C=CC(=O)OC(C)(C)C
2544,0.5735995117467978,0.7298485147379778,0.004762564579663,0.2892119157620358,0.4359623303524699,0.0,0.0111944439258314,6.257541731269304e-05,0.3545384820348449,0.2975692765024642,0.0383550131047673,1.0,0.4482074138698763,0.3572360828727743,0.186933238749107,0.950010665797012,0.0,0.6019406370498781,0.0043210430847147,0.0528631719455289,0.5770029375397082,0.0103605389184842,0.0066296847030531,0.1556285625617361,0.0426752498792811,0.0139625960406593,0.0174594308816585,0.5356919546383913,0.0734067671604747,CC(NC(C)c1ccccc1)c1ccccc1,2,1.892,CC(NC(C)c1ccccc1)c1ccccc1
1245,0.5740443966343103,0.7095014332563431,0.0049367564678635,0.2865334668835684,0.46912109440542,0.011719501361781,0.0072355335390005,0.037204626506676,0.3526359394023101,0.2693441668150837,0.1529742085102383,1.0,0.4388615076781743,0.3609685255129422,0.0980490614334471,0.9682531162074848,0.0,0.4967669638084946,0.0044790862233077,0.0572634389105794,0.853477045953546,0.0161929921688284,0.0138966811057078,0.0580773024387836,0.0072535438822354,0.0066230408305998,0.0347526291016646,0.4882403080771725,0.0655967113016607,CCCCCCCCCCCCCN1CC(C)OC(C)C1,2,2.660613027,CCCCCCCCCCCCCN1CC(C)OC(C)C1
4435,0.4414749469434571,0.7555226699216802,0.0387933252835566,0.3267974007324796,0.4471025217923741,0.0623985551137706,0.0113970939356974,0.0265572198221877,0.3491400985810096,0.4068012209307681,9.134120781371808e-05,1.0,0.5799494935237132,0.357000000847101,0.2651205311079107,0.9487113505964224,0.0228610134522553,0.5370529516562921,0.0351969253425764,0.024338748829441,0.8556477057916921,0.0308336656798019,0.0293115104714512,0.1909150922577397,0.1171252952443318,0.0104719470304945,0.0348124819221892,0.4879994364839276,0.0,O=C(c1ccc(O)c(O)c1)c1cccc(O)c1O,2,1.847251755,O=C(c1ccc(O)c(O)c1)c1cccc(O)c1O
4808,0.5734049273548234,0.7143202839410485,0.0206021496862566,0.118875325283331,0.4144234112673308,0.0,0.1356457165812999,6.257541731269304e-05,0.3544952102289387,0.3200551595161145,0.0145387629168595,1.0,0.5822561727803754,0.3574414896772355,0.2419941470957424,0.8492519398639221,0.0,0.6098563747671342,0.0277796734972432,0.0925949688351729,0.5774696506884923,0.0250125535704988,0.0185325246080458,0.1595779029699106,0.0222338363809502,0.012091962873991,0.1745016969820386,0.5357253993595503,0.1467837833512243,Nc1ccc(Sc2ccc(N)cc2)cc1,2,2.38083208,Nc1ccc(Sc2ccc(N)cc2)cc1
8776,0.5732469625171881,0.7395709601826661,0.0103010748431283,0.3349874220173046,0.3209050782801613,0.0,0.0112299436565699,6.257541731269304e-05,0.3543451502614699,0.302436773016106,0.0205244918101572,1.0,0.4751170418987293,0.3569685105527423,0.165894862687515,0.9487244668097848,0.0,0.5863842988889556,0.0093460965140712,0.024880933399369,0.5933424707153973,0.0179449798006093,0.0058085527895573,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.017425237790876,0.5357765675024925,0.1214835784711333,Cc1ccc(N)cc1C,2,2.17388567,Cc1ccc(N)cc1C
8677,0.4399150076558211,0.7069564899053765,0.00365407074566,0.2619918155075985,0.238286411496581,0.011719501361781,0.136003684904294,0.0111717386288116,0.3473440797742157,0.3456672082467867,0.0103079165089854,1.0,0.6739850956327992,0.3637458010213006,0.2204541365716857,0.8434986227643139,0.0,0.3963769169038215,0.0287782187819902,0.0,0.8535959203920938,0.0,0.0173247800540758,0.0064543735329626,,0.0,0.1745251824156846,0.4882404473068057,0.0,CCOC(=S)S,2,1.856672037,CCOC(=S)S
1427,0.5736097827579816,0.9391036071743212,0.0311922247075357,0.2647236265634402,0.5100624391289118,0.0488498756810038,0.0115752503388901,0.0163582793380527,0.3491516568829028,0.4146039544911474,0.0083561779174827,1.0,0.5829186256120049,0.3569661731826121,0.2683750049607111,0.9486231714604764,0.0055595223406923,0.4076149689801714,0.0283004974766976,0.048677497658882,0.8556835355853437,0.047433898015803,0.0315283200270472,0.3076814835714905,0.0840977819436993,0.0209147385950448,0.0348111644609675,0.4879999664566887,0.0514120517887652,O=C1Nc2ccccc2OC1(c1ccc(O)cc1)c1ccc(O)cc1,3,1.6777933,O=C1Nc2ccccc2OC1(c1ccc(O)cc1)c1ccc(O)cc1
10203,0.5732451525799129,0.740028236044872,0.0343276786951443,0.2861645459619619,0.3727659846859448,0.0379022711918217,0.0109580187437647,0.0221649082135175,0.3525748566776767,0.3846619791383444,0.0090982735100735,1.0,0.630833471108872,0.3572209244786666,0.1821581681775986,0.9498335436770085,0.0060587090966886,0.6279645568357626,0.0311452739713726,0.0286317194552897,0.7126829438064848,0.0154168328399009,0.0231026617544729,0.110242465987109,0.0426752498792811,0.0052359735152472,0.0347545021416891,0.4882579967419143,0.088910280829971,NCC(O)c1ccc(O)c(O)c1,1,3.1077750889999995,NCC(O)c1ccc(O)c(O)c1
15,0.5740453353765298,0.7422018052710341,0.0085908272135236,0.2592409780620341,0.4926122087414031,0.023439002723562,0.0110006445879765,0.0387297960058681,0.3524455427143396,0.3370867490310932,0.0843348921174448,1.0,0.4960897629614145,0.3572279944734417,0.1459143252109955,0.949916411144556,0.0,0.3750842554512295,0.0077944002442484,0.083424624541052,0.8536698379546425,0.0230495558237507,0.0200911301074452,0.2498462458333812,0.0628104440521866,0.0413910905767852,0.0347668772438629,0.4881716270246299,0.0608369609799571,COc1ccc(C(OC)C2CCCCC2N2CCCCC2)cc1,1,3.537918969,COc1ccc(C(OC)C2CCCCC2N2CCCCC2)cc1
8181,0.4422541872323138,0.9363558688247852,0.0147667214315406,0.244972104341543,0.2960039896622891,0.0244962839219488,0.0663059118536666,0.021583499351396,0.3472854549215067,0.4432214358740571,0.0064855813891199,1.0,0.7718936513178133,0.3626144837346754,0.3483743478919683,0.974741543030776,0.0102262712915428,0.5883828319105796,0.013397747885275,0.0,0.8556582391424216,0.0,0.027872545854867,0.0064543735329626,,0.0,0.2040224723144927,0.4879530798265419,0.0,O=C(O)C(Cl)(Cl)CCl,2,1.858052781,O=C(O)C(Cl)(Cl)CCl
2178,0.574223022473918,0.7520683272636146,0.002565371444407,0.1188467791670364,0.496528603294508,0.0,0.1356458054108964,0.0314798062343212,0.6254164109096432,0.3295980563642459,0.0334877223340213,1.0,0.5246630366795378,0.3574209137417085,0.2146940674303957,0.8492504662016728,0.0,0.4942107516200508,0.0114150248738348,0.1000965409470141,0.7138255541901939,0.0677067667660441,0.0220710501969139,0.3165646500409276,0.0825194830327841,0.0565353614969978,0.1745017005878451,0.535537669176371,0.1236056338703572,c1ccc2c(c1)Sc1ccccc1N2CC1CN2CCC1CC2,1,3.119332661,c1ccc2c(c1)Sc1ccccc1N2CC1CN2CCC1CC2
4019,0.4428162398755759,0.9378656538561292,0.0177200657178487,0.0307401841595452,0.4633640202152619,0.0448711045117825,0.1357305532097265,0.0134201716986649,0.351589529427396,0.5704541798230048,0.0205244918101572,0.8286179004671678,0.7323322397490757,0.3571031884855551,0.25641482400564,0.8698213668780582,0.007764696462892,0.4713605985594186,0.0196009410750525,0.0705267133576186,0.855111392531472,0.0154168328399009,0.050466897236694,0.1154346181920987,0.0479013483916122,0.0052359735152472,0.2040193743089183,0.488106951455365,0.0,CCOP(=O)(OCC)OC(=CCl)c1cc(Cl)ccc1Cl,0,4.011719029,CCOP(=O)(OCC)OC(=CCl)c1cc(Cl)ccc1Cl
5209,0.6024121364559367,0.9413976710723272,0.0809160909756725,0.0320218279538015,0.5721852516494542,0.0768151076857966,0.1359582437960884,0.0465628391172746,0.3449565952528626,0.4668510689632828,0.0145387629168595,1.0,0.853947217921,0.3559390555996168,0.3321711048495913,0.8461032772237845,0.0411566869249235,0.5371509793677989,0.0794346365905784,0.0235634225427433,0.85534597205625,0.048629875528053,0.1064300715645161,0.2261488072903628,0.2244389856027243,0.0178762248216,0.204010601352827,0.4878236837962036,0.2124136388522585,O=S(=O)(O)c1cc(Nc2nc(Cl)nc(Cl)n2)c2c(O)c(/N=N/c3ccccc3)c(S(=O)(=O)O)cc2c1,3,1.884,O=S(=O)(O)c1cc(Nc2nc(Cl)nc(Cl)n2)c2c(O)c(N=Nc3ccccc3)c(S(=O)(=O)O)cc2c1
11436,0.5732455450182934,0.7114332986734179,0.0103010748431283,0.2874299319579881,0.3388082184791351,0.0,0.0109455618942623,0.006170181927118,0.3530590544036404,0.2841295050739661,0.0286976568648714,1.0,0.4643473538548384,0.3572457359894684,0.1566176318341345,0.950044025225328,0.0,0.6017862153092899,0.0093460965140712,0.0264315859727644,0.5753083011856631,0.0063445084526332,0.00563989436095,0.072781755316891,0.0072535438822354,0.0069812980203296,0.0174248811268465,0.5357766383669804,0.1061605388797088,CC(N)Cc1ccccc1,0,3.653887558,CC(N)Cc1ccccc1
7556,0.5748952055165832,0.9356488778146722,0.0,0.2557821258550782,0.4667154702164361,0.022182987666768,0.0661773594247331,0.0508557704649015,0.3529510984418555,0.4218934133713047,0.0194060536876056,1.0,0.6150712501917793,0.3570712006526914,0.2102907472815303,0.9486894401907572,0.0,0.521222085619342,0.0,0.048677497658882,0.6120136169223758,0.0566983265765953,0.0381116328900647,0.0976758990440799,0.1323839235092896,0.0402268785891016,0.2040282014450717,0.5353812537922005,0.1381089896653934,C[N+](C)(C)CC[N+]1(C)Cc2c(Cl)c(Cl)c(Cl)c(Cl)c2C1,1,3.076931575,C[N+](C)(C)CC[N+]1(C)Cc2c(Cl)c(Cl)c(Cl)c(Cl)c2C1
10934,0.9965979820947676,0.9361548404397728,0.0092915536728755,0.1188450005080557,0.5460918819298823,0.0560835003817713,0.1356458669742491,0.0367047201832398,0.3524257792355358,0.4645721916772171,0.0615503463901003,1.0,0.6337658662674641,0.3565741738070166,0.2207742359087455,0.8492474182964272,0.0116527067245972,0.5403964923681961,0.0175176451572349,0.1003683251746503,0.9966664405435736,0.0487983070404743,0.0428769110558537,0.3597954177393057,0.119856371912922,0.0328519211328472,0.1745017051986764,0.4131276284226662,0.0448893928210704,OCCC1CCN(CCC=C2c3ccc(F)cc3Sc3ccc(C(F)(F)F)cc32)CC1,0,5.47859439,OCCC1CCN(CCC=C2c3ccc(F)cc3Sc3ccc(C(F)(F)F)cc32)CC1
2382,0.4424218459820457,0.9379390685083724,0.0223717809141115,0.1184793906135904,0.5274354608946002,0.0463723883333125,0.1356453629159311,0.0170832874089914,0.3488887655901086,0.4006220406565985,0.0492224791221697,1.0,0.5571102120512179,0.3572313853396144,0.2226879727939336,0.8493736193962981,0.0,0.3663809760563036,0.0293852481097681,0.101976599316391,0.8566337074298488,0.1575653784779751,0.0317997131303242,0.2491580807748347,0.0980082480957382,0.1955696689043809,0.1745017024184212,0.4879009502728191,0.0,CC1(C)C(C(=O)OCc2coc(Cc3ccccc3)c2)[C@H]1/C=C1\CCSC1=O,2,2.785338597,CC1(C)C(C=C2CCSC2=O)C1C(=O)OCc1coc(Cc2ccccc2)c1
2763,0.4413914650956405,0.7033803512482313,0.0067578534808685,0.2930272981150874,0.204328640270571,0.0118621935246749,0.0065832954014969,0.0064171610508044,0.3417757361965308,0.3159541880451733,0.0205244918101572,1.0,0.4827784193909291,0.3612642851902926,0.1098317937321033,0.969516213144359,0.0,0.5331977758108472,0.0061313553995079,0.0258894014028364,0.8546098259772702,0.0,0.0055307126113978,0.0129087470659252,,0.0,0.0348049375406754,0.4880213023597237,0.0,CC(C)C=O,2,1.343429675,CC(C)C=O
10810,0.6024108601283122,0.7303728021722847,0.0413903679803638,0.3142904882863738,0.4724325098558967,0.0349714871712776,0.0089284690102945,0.0611218153049579,0.3472818689104796,0.5101417657850262,0.0097486974477096,1.0,0.6902018069271616,0.3591401578858714,0.1903263364678063,0.9593423702084326,0.0048868076169572,0.4367787773482939,0.0375532048634183,0.1145268778211588,0.9952016544631554,0.0338795384133199,0.0582725913397842,0.0797808868215285,0.011975337097903,0.0198211324805836,0.0349620241906626,0.4852844666175794,0.3075055209300163,CN1CCN(CC(=O)N=NCc2ccc([N+](=O)[O-])o2)CC1,2,2.474626782,CN1CCN(CC(=O)N=NCc2ccc([N+](=O)[O-])o2)CC1
5678,0.5766313683244146,0.9353065505983236,0.0097864169916269,0.0250000261148066,0.3507745628379147,0.0,0.6410244679997155,0.0227865648075,0.352419725934474,0.3141205601782892,0.0580554428743223,1.0,0.5666700952434326,0.3661441859869017,0.1706768599587814,0.4900428348412645,0.0163487996371143,0.4673214955835748,0.008879150877319,0.0,0.7214495077031495,0.0,0.0267528295766318,,,0.0,0.139932315599188,0.5350805740581244,0.2191743314675789,C[Si](C)(C)N=C=N[Si](C)(C)C,2,2.032918479,C[Si](C)(C)N=C=N[Si](C)(C)C
10066,0.5773491475970232,0.7753856337577337,0.0270393317365743,0.2981312515727105,0.5439537841245348,0.0,0.066027586567591,0.0569844700389418,0.3488936806807642,0.4715686175422989,0.0381721365734523,1.0,0.6359278931076853,0.3574483938996977,0.1936901109876447,0.950929764753275,0.0,0.469521452658155,0.0245326053770585,0.251676037225269,0.8559178556904955,0.067535883369927,0.0607814780990783,0.1749914468058143,0.0406324633083914,0.0300438128839126,0.2040017905201278,0.4879707581734404,0.2622576424643978,Cn1c(=O)c2c(ncn2CCCCCN2CCN(c3ccc(Cl)cc3)CC2)n(C)c1=O,1,3.100553098,Cn1c(=O)c2c(ncn2CCCCCN2CCN(c3ccc(Cl)cc3)CC2)n(C)c1=O
3073,0.575153221023535,0.7521615381089981,0.0246323165541677,0.3276615326205882,0.4470909772733333,0.0244962839219488,0.0112365607098079,0.0162971983125401,0.3473378920368026,0.4331936811536914,0.0205244918101572,1.0,0.6015004005722455,0.3569951187647528,0.2255298411580285,0.9488616259752026,0.0059250464290919,0.5549699684455671,0.0223487365528636,0.0519906187179018,0.8556594822517681,0.025602933929826,0.0249988238170664,0.1413426434429996,0.0929893578341662,0.0099191705986397,0.0348385921620717,0.4879527785587833,0.1424246261537082,Cc1cccc(C)c1Nc1ncccc1C(=O)O,0,5.022586144,Cc1cccc(C)c1Nc1ncccc1C(=O)O
3814,0.5733019728339868,0.941407211623498,0.0476335636097309,0.0317442616130833,0.424627744337426,0.0416530451411508,0.1359624872220872,0.0170814255040857,0.3449567860412394,0.4324961949673763,0.0145387629168595,1.0,0.9403388809071308,0.3574651117185755,0.3273973042593566,0.8462747278427994,0.0296163215240316,0.5453773469376508,0.0492376214507641,0.0,0.8553291182502278,0.0146520146520146,0.0594945919762604,0.0659836393778577,0.0512502846513989,0.0045344860777466,0.2040106129695761,0.4878882594188498,0.1320076080419414,NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1,3,1.484489872,NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1
8966,0.5737717566755791,0.7672382772945526,0.0230408361210633,0.3160264233000322,0.5735956862780124,0.0237243870493498,0.0122183438203823,0.011754967018168,0.3489042018887349,0.3935527891924254,0.0599066018296624,1.0,0.5179432178301324,0.3565863998903193,0.2299634350489578,0.9467631469536488,0.0,0.5314865276859946,0.0209047969684452,0.0984393644576202,0.8558273249021593,0.0647643418807182,0.0259323468689161,0.5254567070740993,0.3796830803246782,0.0244532791035466,0.0348148691368331,0.4879715014724398,0.0726520505491722,CCc1cccc(C)c1Nc1ccc(Nc2c(C)cccc2CC)c2c1C(=O)c1ccccc1C2=O,3,1.880381895,CCc1cccc(C)c1Nc1ccc(Nc2c(C)cccc2CC)c2c1C(=O)c1ccccc1C2=O
6971,0.9956564853447312,0.7574097366037557,0.0195292860112037,0.2978426661093822,0.5133021787264154,0.0353586364180732,0.0660681494769555,0.0111961671869409,0.3491120070445593,0.3960150672692811,0.0103079165089854,1.0,0.6735236591490709,0.3566155947647202,0.2958606040161917,0.9468323979810715,0.01163747109284,0.5599598878307683,0.0177187909699897,0.0931652835764532,0.9951927902401664,0.0431562446336083,0.0362141392596619,0.3048810341814945,0.17886127717117,0.0158164410299893,0.2040105830041114,0.4132595505801317,0.0487730293941607,Cc1cc(F)ccc1NC(=O)c1cc(Cl)cc(-c2ccc(Cl)cc2)c1O,2,2.191659174,Cc1cc(F)ccc1NC(=O)c1cc(Cl)cc(-c2ccc(Cl)cc2)c1O
441,0.5740444510652594,0.9368119416505886,0.0122448979591836,0.0272777107824332,0.4390853167377184,0.0328512176329117,0.6409655552322622,0.0538004761016453,0.6192130358174147,0.5466216867287677,9.134120781371808e-05,1.0,0.6385344683465705,0.3574727167139692,0.2071341971585046,0.4909013234075366,0.00873915549145,0.4925247499516302,0.0111097142651891,0.1085858231314392,0.8539518919207547,0.0044862449501523,0.0360811124568319,0.0575237556028721,,0.0069812980203296,0.1399243121233707,0.4882797919987673,0.0821549248983404,c1ccc([Si]23OCCN(CCO2)CCO3)cc1,0,5.230030997,c1ccc([Si]23OCCN(CCO2)CCO3)cc1
1870,0.5760716840456694,0.7288465695145185,0.0237217680476652,0.1184698863875519,0.3986369255410162,0.0355504021401366,0.1356451326070238,0.030110722616996,0.3417703802969407,0.4823880574375334,0.0193148488112453,1.0,0.7259638589242094,0.3596922429448369,0.1973506291708133,0.8493925803780212,0.006048062309157,0.515715214681178,0.0306100824338643,0.0286317194552897,0.8568556803716725,0.0125062767852494,0.0388603677706498,0.0308759867710078,0.0190096627068851,0.0321489155183668,0.1745016959440925,0.4876695463994573,0.1770940519308624,C=CCNC(=O)ON=C1SCOC1C,1,2.678882013,C=CCNC(=O)ON=C1SCOC1C
13109,0.5742947336501969,0.7436511465057599,0.0197351491518042,0.1176938845064922,0.4573585120909456,0.0354438884111308,0.1356454357420137,0.0544423719804416,0.3488857088425878,0.4239938297053491,0.0466609714865643,1.0,0.6477877892509233,0.3598943846858516,0.1753068212576902,0.8493259706157065,0.0,0.4137890573904478,0.0269930496937914,0.0308318529378149,0.8565805611390194,0.0411099778889712,0.0394170116706952,0.0972911196527663,0.0387730376799495,0.0590689645800446,0.1745016985752027,0.4879127736209877,0.1433100711632398,CCOC(=O)/C=C1/SC(N2CCCCC2)C(=O)N1C,3,1.443,CCOC(=O)C=C1SC(N2CCCCC2)C(=O)N1C
3415,0.1403836143156624,0.7280619901981671,0.0,0.2890313296203904,0.339655642293069,0.0,0.0112294870568145,6.257541731269304e-05,0.3529552119239409,0.2845069325949119,0.0394734512273189,1.0,0.3818379285883065,0.357006048113493,0.1540003174855146,0.9488705288141008,0.0,0.5872933561380631,0.0,0.0,0.5767002236661802,0.0115556796277628,0.0,0.0912074114891395,0.0190096627068851,0.0060459814369954,0.0027773557019141,0.7854286472285501,0.0,Cc1ccc(C(C)C)cc1,2,1.451130096,Cc1ccc(C(C)C)cc1
10706,0.5777893141681913,0.7376734781444697,0.0166907500148458,0.281128722838951,0.4740010770249566,0.0111906166149052,0.0110107044560081,0.0351148329635202,0.352438822528667,0.3591009860674998,0.0584224106444807,1.0,0.5400129141848811,0.3572092874776789,0.160895416993067,0.9498695436739528,0.0,0.4679612765639836,0.0151434061888256,0.0826106557434878,0.8572656362226384,0.0222733964948232,0.0274427846867097,0.1496603090599815,0.0456588129002588,0.0126879748132945,0.0348559422669023,0.4869015485091528,0.1851760906810702,CCC(c1ccccc1)c1noc(CCN(CC)CC)n1,2,2.312369306,CCC(c1ccccc1)c1noc(CCN(CC)CC)n1
6298,0.1351207265797454,0.9365327602389522,0.0,0.2574989708682171,0.3685492824248858,0.0,0.0099637479101331,6.257541731269304e-05,0.3523819031092804,0.2399355136252029,0.0810818480245968,1.0,0.3578440242395344,0.3582100123802553,0.094769426144932,0.9547591253729304,0.0,0.6018182355999968,0.0,0.0,0.576563748936439,0.0,0.0,0.0149057371868254,,0.0,0.0024643041957869,0.7873560662268857,0.0,CC(C)=CC(C)(C)CC(C)(C)C,3,1.369537975,CC(C)=CC(C)(C)CC(C)(C)C
792,0.5736639069061582,0.9366388962726364,0.0150636394227914,0.2602395514586915,0.3578868585962171,0.0,0.0075453043676679,0.0173686152806005,0.3538288404154227,0.2465062459586516,0.0851681925863959,1.0,0.4602303681497825,0.3604488500084962,0.0948318350918789,0.9659493467207542,0.0,0.6293939831180853,0.0136671395987859,0.074894490953243,0.5894656998001572,0.0224312247507617,0.012271106198022,0.0258174941318504,,0.0078539602728708,0.0174626680817828,0.535668692763779,0.2099825350134131,CC1(C)CC(N)CC(C)(C)N1,2,2.204434132,CC1(C)CC(N)CC(C)(C)N1
11795,0.5737815776131547,0.7175804119067337,0.0303489776123834,0.3508763379362361,0.4812461301253428,0.0471633897729119,0.0110882371625368,0.0195688938598766,0.3488466312577654,0.4697810843080661,0.0103079165089854,1.0,0.6298631160117153,0.3572087870507571,0.2276589516294105,0.9498998102824516,0.0120961246183141,0.4243743970733703,0.0275354250103266,0.0763007491107044,0.8568943515083908,0.0228668157037336,0.037925284111383,0.1699570415150885,0.0542088157276595,0.012091962873991,0.0348587337548957,0.4878603116170199,0.1144322915387213,COC(=O)Nc1cccc(OC(=O)Nc2cccc(C)c2)c1,3,1.737212889,COC(=O)Nc1cccc(OC(=O)Nc2cccc(C)c2)c1
3318,0.5769658712668908,0.7078266786059679,0.0198301629090045,0.310920962328403,0.3329006366812471,0.0235816948864559,0.0059359547028881,0.0127756549743119,0.3252543127289485,0.4208760393297583,0.038731355634728,1.0,0.6037008148187956,0.3619090423997912,0.1585924336398581,0.9728154011588204,0.0059250464290919,0.4114597855339057,0.0179917745730141,0.0,0.8565177582821827,0.0,0.0179377301114075,0.0297581444920154,,0.0,0.0348392640854535,0.4879543208899126,0.1064479072310335,CCCCOC(=O)CC#N,2,1.5285661330000002,CCCCOC(=O)CC#N
11337,0.5815748267643557,0.7458793594612807,0.0170787228567469,0.3322586483492603,0.3574748821040364,0.012180793724421,0.0111998088046938,0.0050394769050991,0.347341448195779,0.4183834583100757,0.0205244918101572,1.0,0.6217239213011533,0.3569991925473946,0.2091682970870703,0.9488737767465436,0.0,0.5243571032606352,0.0154954113611465,0.0508776311414073,0.995200761609476,0.0154168328399009,0.0179944693781488,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.0349585926415546,0.4852884751134511,0.1141622607017203,Cc1ccc([N+](=O)[O-])c(C)c1,2,1.901383918,Cc1ccc([N+](=O)[O-])c(C)c1
10416,0.5736669669853247,0.9423461051143416,0.0365882143352006,0.030821826739539,0.4662731075664433,0.0334606129678493,0.1359644083317474,0.0200298047375118,0.346858332227815,0.4096755261215231,0.0339451470516062,1.0,0.6717636998820351,0.3574429178760238,0.2215055317441418,0.8450163074294893,0.0159460407147419,0.5290809812346293,0.0362062462958639,0.024880933399369,0.8550216506797039,0.0198322841112567,0.0372223003681401,0.1680399327846008,0.0447012572688559,0.012091962873991,0.1745494795770339,0.4879752049926914,0.1169577245264518,CC(O)Nc1ccccc1S(=O)(=O)c1ccc(N)cc1,2,1.863857962,CC(O)Nc1ccccc1S(=O)(=O)c1ccc(N)cc1
4432,0.5746749592599698,0.935202651369895,0.0,0.2593375445461547,0.4935565413807821,0.011091493833384,0.0111659905535211,0.0254591729411071,0.3524351867402923,0.3689600386991662,0.1344011248444428,1.0,0.4039165086900684,0.3570767243225246,0.1127328377432554,0.9492210246195676,0.0,0.5227620647964746,0.0,0.024338748829441,0.5764888883412893,0.0103605389184842,0.0073716353445955,0.0915563850129435,0.0048356959214902,0.0060459814369954,0.0175632148861005,0.5354331355690937,0.0578155613771659,CCCCCCCCCCCC[N+](C)(C)Cc1ccc(CC)cc1,2,2.676818982,CCCCCCCCCCCC[N+](C)(C)Cc1ccc(CC)cc1
4599,0.5751895311354687,0.9378652865404614,0.0325184584017894,0.0307408854737549,0.4852999275887514,0.068844697453032,0.1357305162548593,0.0314982416555621,0.348925730813191,0.5445870219965802,9.134120781371808e-05,0.8157565404223381,0.7007577670220578,0.3557745716651306,0.2671145877590657,0.8698220853218271,0.0194914594522273,0.5502364697121673,0.0330274240764353,0.0857706968736456,0.8562411977942912,0.0375722833088217,0.0515382060393123,0.178609253161432,0.1230345725155868,0.0135137727643548,0.1650821926833621,0.4877227563618839,0.0631992785680317,COP(=O)(OC)ON1C(=O)c2cccc3cccc(c23)C1=O,1,3.661711298,COP(=O)(OC)ON1C(=O)c2cccc3cccc(c23)C1=O
2557,0.6024046541742336,0.9358873401112908,0.0286228943565787,0.2671071960264952,0.3960723500718336,0.0,0.0071089788314783,0.0112610087707952,0.3252314900847458,0.3457548023416479,0.0762529319390908,1.0,0.5453926297511543,0.3607957187824774,0.158078022065243,0.9679527952239412,0.0109957148125361,0.5057181811567826,0.02596936118245,0.0,0.7401072770131886,0.0,0.0243998697251284,,,0.0,0.0191539513774813,0.5251143625941156,0.3280587432565713,CCC(C)(C#N)/N=N/C(C)(C#N)CC,2,2.292,CCC(C)(C#N)N=NC(C)(C#N)CC
11085,0.3445464547762531,0.7024466308562987,0.0,0.2736522539722802,0.1611874666934929,0.0,0.0660254413885869,0.0054981931034343,0.3513009997544082,0.2116234214977652,0.0284588517551007,1.0,0.4834678753255075,0.3622737664707299,0.1243600682593856,0.97415264122921,0.0,0.7253662879696725,0.0,0.0235234532472169,0.4287385381901729,0.0,0.0053893374173512,,,0.0,0.2040017794272038,0.7937176643133044,0.0,CC(C)Cl,2,1.266713026,CC(C)Cl
1446,0.4414125858346962,0.7069572713987193,0.0147667214315406,0.309786587837521,0.2666720494210046,0.0244962839219488,0.0063553215157707,0.0177496815095283,0.3473373943172366,0.2893483224371562,0.0292568759261472,1.0,0.5193770890361756,0.3614883264648117,0.1178059883370762,0.9704327880760132,0.0,0.5191174055699567,0.013397747885275,0.0569930385682876,0.8556365931185255,0.0,0.0112267888196506,0.0213118718430335,,0.0,0.0348062907259568,0.4880126822166223,0.0,CC(=O)CCCO,3,1.202986115,CC(=O)CCCO
1997,0.5761064097736897,0.9352070732187964,0.0178705041667491,0.1174086105541139,0.4780557338296383,0.0238309007783555,0.1356753602374468,0.0465798741086278,0.3490825652038218,0.4922681520040264,0.0371864917779834,1.0,0.6558205962788375,0.357273568583597,0.1853508699985007,0.8490025014415513,0.006048062309157,0.5421184039249821,0.0343887502020437,0.1333137742813153,0.8568475043572904,0.0063445084526332,0.0455511900260452,0.0551998333399701,0.0029014175528941,0.0069812980203296,0.1745115348298185,0.4876757550812461,0.1755141885540844,CSC(C)(C)C=NOC(=O)N(C)SN(C)Cc1ccccc1,0,4.560265398,CSC(C)(C)C=NOC(=O)N(C)SN(C)Cc1ccccc1
11461,0.4414859718305772,0.9412768948336662,0.0135157069617371,0.0274095878578106,0.5073952891163437,0.0231566071721986,0.1358965765672233,0.0056470413591424,0.3490616049130887,0.408332172913999,0.0307410671113289,0.8424291721347252,0.5230024080738916,0.3566621987364859,0.2360100007937135,0.8651540066532127,0.0070889398346808,0.5153153091772087,0.0157863544117382,0.0707508958151703,0.8556662924953248,0.0264442860868229,0.0197058698128219,0.2772452408405106,0.1212003852980266,0.0184970821184059,0.1650785322408638,0.488004288782129,0.0,Cc1cc(C)c(C(=O)P(=O)(c2ccccc2)c2ccccc2)c(C)c1,3,1.746106209,Cc1cc(C)c(C(=O)P(=O)(c2ccccc2)c2ccccc2)c(C)c1
3060,0.5736039477299391,0.941411196396756,0.0638294503058255,0.0320193264583773,0.5455018229603473,0.0894491980830705,0.1359581423208239,0.0366102632850091,0.3449566192981156,0.4674437169842488,0.0145387629168595,1.0,0.7034783772591475,0.3559399149265826,0.2912883829634512,0.846101795334799,0.0412183518593478,0.5657652752335792,0.0639320414504049,0.1204521344269682,0.8553424080084637,0.0516580502576806,0.0667531637272557,0.3510906899844254,0.1752020235142092,0.0195409191859877,0.1745610823455466,0.4878236837813546,0.0422671413439005,O=S(=O)(O)c1ccc2cc(Nc3cccc4c(O)c(S(=O)(=O)O)ccc34)ccc2c1O,3,1.6641028690000002,O=S(=O)(O)c1ccc2cc(Nc3cccc4c(O)c(S(=O)(=O)O)ccc34)ccc2c1O
3693,0.4417491280795558,0.7408029969245735,0.0368415843544013,0.3266783686035456,0.5161425313740818,0.0724315705674597,0.011500008657136,0.036453567267872,0.34890644672094,0.3920763989762965,0.0095658209163945,1.0,0.5544992282606762,0.3570465404014522,0.2306669391187747,0.949000284305216,0.0,0.3798264551982544,0.0334261238124315,0.0,0.8558737163958623,0.0288820090740949,0.036008363527271,0.2757987698721236,0.0777874478039111,0.0104719470304945,0.0348290370660974,0.4879716200712222,0.0,COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O,2,2.071312964,COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O
9004,0.5744719954616408,0.7036982616010633,0.0073279360240701,0.3102887001571338,0.379486730617452,0.0,0.0051634783979991,0.0649305963835859,0.3524210607160415,0.2154160090439602,0.0190403006249754,1.0,0.4650624639773446,0.3626374161582052,0.0823761336530466,0.9766382326234168,0.0,0.5307179005598718,0.0066485874894488,0.0,0.7119406749760226,0.0,0.0197875568823651,,,0.0,0.0175350378735814,0.5354933260021054,0.2865107812997186,CN(C)CCCNCCCN(C)C,2,1.97484914,CN(C)CCCNCCCN(C)C
9399,0.5959606875258954,0.9368531857913994,0.0158118727607434,0.22271248586105,0.4691905231703855,0.011719501361781,0.209179483424193,0.0265462666537861,0.3545066160629768,0.3504200881877511,0.0346109282630072,1.0,0.7564697191082417,0.3572042929257802,0.2856005933010557,0.9495652559459354,0.0055595223406923,0.5003496183603637,0.0143460067168333,0.0894020641408502,0.8535981000516023,0.044945013651648,0.0449700049369769,0.1406421125465069,0.0316580526978606,0.0504949647854624,0.5908965433020166,0.4882402583640488,0.1936877713493966,Clc1ccc(C2(Cn3cncn3)CC(Br)CO2)c(Cl)c1,1,3.03671759,Clc1ccc(C2(Cn3cncn3)CC(Br)CO2)c(Cl)c1
12514,0.5743519422073751,0.7418415945119096,0.0093232249252756,0.2638214536007711,0.4770896845854859,0.0118621935246749,0.0112068548750298,0.0429129211314327,0.3491369702698917,0.3519923845607252,0.0660363566379191,1.0,0.5123547933553032,0.3570459806470912,0.1594678993435817,0.9490694848039462,0.0,0.5026986164243431,0.008458899804242,0.0550633054280542,0.8556514885609345,0.0225902622139854,0.0200162374268927,0.2555845252111163,0.0634757166485556,0.024183925747982,0.0348051526539239,0.4880207266009341,0.1265820977565174,CN(C)CC(=O)N1Cc2ccccc2CC2CCCCC21,2,2.3108737880000003,CN(C)CC(=O)N1Cc2ccccc2CC2CCCCC21
12980,0.5752087669741222,0.9423318769745502,0.0394307092381084,0.0312166144703057,0.4849504525105516,0.0453228064925242,0.1359387122074026,0.0360950023566452,0.3468085957955008,0.4408426048021792,0.0073150520623366,1.0,0.7740593237004789,0.3572102880211019,0.2875929126169224,0.8451079950281536,0.0215288199674401,0.5284156836272271,0.0489287189526049,0.1058167548077451,0.8557271852299577,0.0299678464790418,0.0579171900354871,0.1228414998959346,0.0962106536458378,0.0234314636173201,0.1745520840261171,0.4879312154157926,0.1745259407885692,CN1/C(=C(\O)Nc2nccs2)C(=O)c2ccccc2S1(=O)=O,1,3.3945830000000004,CN1C(=C(O)Nc2nccs2)C(=O)c2ccccc2S1(=O)=O
473,0.5749430360717713,0.715186301089797,0.0209109443971575,0.3353959053596708,0.3558880310832987,0.0252681807945478,0.0106788571033388,0.0230275404000745,0.3526077859503664,0.3643544186384162,9.134120781371808e-05,1.0,0.6217239213011533,0.3574502354910152,0.2091682970870703,0.9510906136544672,0.0065578958526848,0.5702832064821945,0.0189723604101937,0.0,0.7187043696691644,0.0063445084526332,0.0180268495908056,0.0664144256040311,0.0072535438822354,0.0069812980203296,0.0347452865219958,0.4882586034392561,0.1132173422505252,OC/C(O)=N/c1ccccc1,2,1.949002327,OCC(O)=Nc1ccccc1
1881,0.5755053612009411,0.7403047629496347,0.0096557730754765,0.2795278930020141,0.4920040807032495,0.0,0.0660694970714438,0.0120693226691733,0.3545260390672449,0.3409133147110176,0.0563790003980231,1.0,0.5635011577826532,0.3572593233043082,0.2311705247924806,0.95014181316279,0.0,0.5304608886626379,0.0087606185233742,0.0463115495032625,0.7167046144424745,0.0277177700807037,0.0255469115317375,0.2601413986027337,0.0738832308180395,0.0344316258080439,0.2040105803274848,0.5353028593831459,0.1130208089303754,Clc1ccc(N/C(=N/C2CCCCC2)c2ccccc2)c(Cl)c1,2,1.996622983,Clc1ccc(NC(=NC2CCCCC2)c2ccccc2)c(Cl)c1
7780,0.4422709624874053,0.7108163408222076,0.0104119242265286,0.3424891482807903,0.3844529076357977,0.0235816948864559,0.0111549155418113,0.0127756549743119,0.3473638849192782,0.3921507217174431,0.0103079165089854,1.0,0.5147413736943673,0.3570792328201461,0.2052037145805222,0.9492275233084868,0.0,0.4145522241173943,0.0094466694204486,0.0302896683678868,0.8565176276666848,0.0063445084526332,0.0120779247665155,0.0713359262843766,0.0029014175528941,0.0069812980203296,0.0348392916885843,0.4879543357815711,0.0,CC(=O)OC/C=C/c1ccccc1,2,1.7280000000000002,CC(=O)OCC=Cc1ccccc1
4032,0.4425856579347142,0.9584159693249092,0.0251786456580692,0.2405336657827691,0.4900876918689492,0.0480779788084048,0.0112212534049979,0.0172932504010708,0.3472327203895338,0.4045657994511357,0.079130109433094,1.0,0.5105537743286704,0.3570383988025373,0.1687760771425008,0.9490232819939902,0.022548757763697,0.4173450149755144,0.0228444173057236,0.0,0.8566133054680822,0.0682612088331943,0.0237861253866124,0.1372669686693113,0.0566308344546327,0.0688776636199625,0.0348571272368809,0.4878636073710248,0.0,Cc1ccc(C(C)OC(=O)C2(C)CCC(C(=O)O)C2(C)C)cc1,2,2.054593687,Cc1ccc(C(C)OC(=O)C2(C)CCC(C(=O)O)C2(C)C)cc1
363,0.4410056357747629,0.9382154844753872,0.0219244244739602,0.0156291691937472,0.4956715693497264,0.0682079238759071,0.1438055151042895,0.0511257031267408,0.3514333236098027,0.3884114918126772,0.0570002174260827,0.7719339801048297,0.7127456976047878,0.3637467080930933,0.187534121755695,0.8234493432623994,0.0113026467915718,0.5095531403780591,0.0681668791867961,0.0,0.8541799672706145,0.0103605389184842,0.079709184246006,0.0423347302710716,0.0145070877644708,0.0060459814369954,0.1749363500544813,0.4881719835343908,0.0,CCOP(=S)(OCC)SC1OCCOC1SP(=S)(OCC)OCC,0,4.12800943,CCOP(=S)(OCC)SC1OCCOC1SP(=S)(OCC)OCC
6084,0.4435323447935098,0.939854028248691,0.0319364991389378,0.0319697495126022,0.4573773304614277,0.0556722035307173,0.1359163352806206,0.0317028604069026,0.3457106080683615,0.4682869922157162,0.1050527135947942,1.0,0.5565940090845599,0.3609926034976332,0.1288372754451412,0.8462608415060587,0.0216783529863488,0.4116218189478625,0.0319857761175266,0.0,0.8565812384156246,0.0,0.0360475884138586,0.0292889581640469,,0.0,0.1745516912235319,0.4878463016621435,0.0,CCCCCCCCCCCCOC(=O)CS(=O)(=O)O,2,2.644072654,CCCCCCCCCCCCOC(=O)CS(=O)(=O)O
6241,0.5831389029415714,0.935420360861512,0.062198380807221,0.2570710648816953,0.4313011376038161,0.0736606268302795,0.0072965593205837,0.0355249311273161,0.3468281064868621,0.3922687438066128,0.0103079165089854,1.0,0.731228465187462,0.3606295453130037,0.1991114755749845,0.9665023825855678,0.040195243421674,0.5586996175317602,0.0564321761462617,0.0236892679203112,0.9955181992273366,0.0,0.0729121364332025,,,0.0,0.0350679301379149,0.4847040888294763,0.2193205364742625,CC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-],2,2.395206405,CC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-]
2231,0.581833012272557,0.7661881935121952,0.0341574457134939,0.291294350003228,0.4136516162552413,0.0243615874488421,0.066110587954536,0.0100163783928855,0.3468509313177106,0.5097916774631884,9.134120781371808e-05,1.0,0.8216298931178642,0.3574195445841268,0.4417973028613381,0.9505348846770856,0.0260494440563531,0.5254855896335764,0.030990822722293,0.0,0.9953571298359684,0.0165680038308436,0.0536021435357255,0.0392661070671372,0.088255949006193,0.0039269801364354,0.2040193645430813,0.4852275402290379,0.1675458919925755,O=[N+]([O-])c1c(Cl)cc(Cl)c([N+](=O)[O-])c1Cl,2,2.734708642,O=[N+]([O-])c1c(Cl)cc(Cl)c([N+](=O)[O-])c1Cl
1763,0.5758007610538323,0.731815267199434,0.0249727825174686,0.1134800095107292,0.4264877775173743,0.0244962839219488,0.1358835518018668,0.0265338181025783,0.3473629604516079,0.4101312376142422,0.0064948798985572,1.0,0.7602031143040302,0.3572616536017965,0.3040565884858586,0.8462706540959174,0.0059250464290919,0.5813771393389805,0.041888615506187,0.024338748829441,0.8556545443342272,0.0230495558237507,0.0383290127983459,0.0918672259352419,0.0305022958324329,0.0299697541819576,0.1745241178168444,0.4879528212057218,0.1603393933817323,O=C(O)CSc1nc(-c2ccccc2)ns1,1,2.702981672,O=C(O)CSc1nc(-c2ccccc2)ns1
7723,0.1289907157006684,0.5118970665254831,0.0,0.2995331865338962,0.364918723312859,0.0,0.0084894632343884,6.257541731269304e-05,0.3417789599896291,0.2157644874990275,0.0955782338862133,1.0,0.3578440242395344,0.3595032268277581,0.094769426144932,0.9610842451091368,0.0,0.6684169831315712,0.0,0.0,0.4335975283715522,0.0,0.0,,,0.0,0.00209967374297,0.7894263652912736,0.0,C=CCCCCCCCCCC,2,1.527176039,C=CCCCCCCCCCC
4178,0.5772407357508194,0.7648871286845943,0.017838832914349,0.2635808253891384,0.4892672033081742,0.0111906166149052,0.0119574172491101,0.0351148329635202,0.354846977450222,0.3607242066612742,0.0454203295042605,1.0,0.562050534588546,0.3564203425809039,0.215188550581831,0.9460344422102456,0.0,0.4441906422565536,0.0161850541477344,0.2081883239562792,0.8567345024053831,0.0736315246883448,0.0274479321393197,0.3016309790915481,0.1639683612857411,0.0388539685802731,0.034855789765607,0.486901808643869,0.1780385768912643,CN1CC(c2ccon2)CC2c3cccc4[nH]cc(c34)CC21,1,2.86535571,CN1CC(c2ccon2)CC2c3cccc4[nH]cc(c34)CC21
9034,0.5732469631758292,0.7194988029674474,0.0103010748431283,0.3440778382587167,0.3207102610655415,0.0,0.0112007440648738,6.257541731269304e-05,0.3545202965712821,0.3025142598219008,0.0205244918101572,1.0,0.4751170418987293,0.3569974364101425,0.165894862687515,0.948868345412518,0.0,0.5910927356612408,0.0093460965140712,0.024880933399369,0.5814164557691945,0.0179449798006093,0.0058055877613531,0.0805538278430993,0.0217606316467063,0.0052359735152472,0.0174252380771441,0.535776567548805,0.1214215660818939,Cc1cc(C)cc(N)c1,2,2.233101845,Cc1cc(C)cc(N)c1
963,0.4425993371514414,0.7500808230769267,0.0208238484530572,0.3312556381466458,0.4244930814554108,0.0471633897729119,0.0111427795605671,0.0254887345313112,0.3488869062325222,0.4363066520539782,0.0205244918101572,1.0,0.5570410521950523,0.3570628338998067,0.1998520517501386,0.9490914794840692,0.0118500928581839,0.4133497041740605,0.0188933388408972,0.0,0.8568396496680983,0.0084593446035109,0.0245292100730266,0.1183370532733165,0.0575264994862477,0.0060459814369954,0.0348577374741878,0.4878635225263761,0.0,CCOC(=O)c1ccccc1C(=O)OCC,3,1.393787771,CCOC(=O)c1ccccc1C(=O)OCC
7515,0.5736150619517983,0.937863679593004,0.0188285595518517,0.0303662665461604,0.4344701849367695,0.0336788742236962,0.1357517688205426,0.0201896232168405,0.351461045485626,0.513246130129171,0.0277482026646801,0.8526088383754715,0.6864831304318684,0.3572161977574771,0.1829243760842696,0.8489779386563295,0.0076890528130231,0.4588953981970405,0.0296941506079272,0.0214165510182173,0.8547026820319268,0.0144410045370474,0.0388432142448018,0.0732014124079753,0.0239506741958061,0.0052359735152472,0.1745026162108325,0.4881260539721658,0.0685618813500876,CCOP(=O)(NC)Oc1ccc(SC)c(C)c1,0,4.740851982,CCOP(=O)(NC)Oc1ccc(SC)c(C)c1
12650,0.9965235747890968,0.9377246361079752,0.024386864348067,0.0202685305953823,0.4801548535965598,0.0671523117889666,0.1429422988658574,0.018455647545022,0.3468392797416579,0.4922176323124734,0.009205005846731,0.8660530112376708,0.9251565225706502,0.3572375513324312,0.2862345907909358,0.8264914061882008,0.0286282725542054,0.4260199483043745,0.0371760564645031,0.0777109057151076,0.9966669842520008,0.0106740152413517,0.0668489067288482,0.0833215101631117,0.0252452654658065,0.0052359735152472,0.2040017917661127,0.4131882398832639,0.0574624180385441,C=C(Cl)COP(C)(=S)Oc1ccc([N+](=O)[O-])c(C(F)(F)F)c1,1,3.273801952,C=C(Cl)COP(C)(=S)Oc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
2948,0.576120549189864,0.7539023078615071,0.0162513113877946,0.3198288465373701,0.4263894978043291,0.0,0.0112670636972592,0.0425730445560342,0.3530560570097865,0.3671270625391055,9.134120781371808e-05,1.0,0.5477532620785761,0.3568880188136192,0.1837366804905152,0.948452552492344,0.0,0.5313675225569326,0.0147447064528295,0.0808268614533227,0.7170214845670755,0.0220989586662641,0.0270018424202895,0.1096710542049994,0.0345428495674741,0.0091875655461438,0.0176917186734481,0.535213909008349,0.3176622156624994,CN(C)CCNc1ncnc2ccccc12,2,2.508957622,CN(C)CCNc1ncnc2ccccc12
6219,0.4422721314619029,0.7508652188314782,0.0104119242265286,0.3287686504331646,0.3918078371056032,0.0235816948864559,0.0113863012762515,0.0060968568336358,0.3491558671529176,0.427352666719018,0.0197823962175663,1.0,0.5213090162080205,0.3568906914378235,0.2354087453455588,0.9482832392373444,0.0,0.448528874238016,0.0094466694204486,0.024338748829441,0.8566166242616746,0.043832437092494,0.0126683676941536,0.1292671574018215,0.0615483608011545,0.0179323220401807,0.0348393106721551,0.4879543662280794,0.0,CCC=C1OC(=O)c2ccccc21,2,2.0235617130000003,CCC=C1OC(=O)c2ccccc21
3411,0.5736022614063432,0.714557959007398,0.0120707060709831,0.3547606391239027,0.4367346595256248,0.023439002723562,0.0109136805991264,0.014436951364793,0.3524453594512756,0.3483669676094899,9.134120781371808e-05,1.0,0.5613096198475274,0.3574146538906259,0.2106918889892055,0.9509161663077518,0.0,0.3745486234475891,0.0109516711265961,0.0497618667987381,0.853752623717583,0.0207210778369684,0.0194301234241438,0.1595779029699106,0.0222338363809502,0.012091962873991,0.0347668753552082,0.4881715948536016,0.0759844285187943,COc1ccc(Nc2ccc(OC)cc2)cc1,2,1.967667326,COc1ccc(Nc2ccc(OC)cc2)cc1
7834,0.4425987207118389,0.9351964626213104,0.0208238484530572,0.2602492521654065,0.4076001978799839,0.0471633897729119,0.0083678716260826,0.0254887345313112,0.3415545394043184,0.4157472891989693,0.0205244918101572,1.0,0.5471439351594639,0.3596637182705151,0.1658915070064441,0.9617330868588946,0.0172249343843868,0.4144772409329518,0.0188933388408972,0.0768514919402623,0.856833878051059,0.0,0.0244224364808545,0.0377508792836546,0.0024178479607451,0.0,0.0348577250327494,0.4878635336105235,0.0,C=CC(=O)OCC(C)(C)COC(=O)C=C,3,1.598,C=CC(=O)OCC(C)(C)COC(=O)C=C
9914,0.5959025145432595,0.93787473255967,0.0351867614164967,0.0307398798835681,0.472167838898334,0.0565906058735635,0.135730507203352,0.0294775257198978,0.3490015679927038,0.5713907120069446,0.0589715070170204,0.8217628348720726,0.6838870692436815,0.3591683098422262,0.1666175225547001,0.8698209313374078,0.0132827446906111,0.3865019778623743,0.0354483576085199,0.0308318529378149,0.8559250759553335,0.0166750357136659,0.0589783512563825,0.0236938614092768,0.0452308751239291,0.0031415841091483,0.165082191928952,0.4879592015780484,0.1222603312712401,COc1c(OP(=O)(OC(C)C)OC(C)C)cnn(C)c1=O,0,5.226778931,COc1c(OP(=O)(OC(C)C)OC(C)C)cnn(C)c1=O
9267,0.5759171406142267,0.7443179249189404,0.0165561471921455,0.3375001900478085,0.4066282074719252,0.0109284999221816,0.0107439966507875,0.0101390340728975,0.625323337662797,0.3802500306822219,9.134120781371808e-05,1.0,0.6031889676445241,0.3573645612059239,0.2760659034988347,0.9508232651011658,0.0,0.3764661296977732,0.0150212819453673,0.0,0.8551892809525629,0.0472241466335472,0.0205012261111767,0.1264014956981321,0.0479013483916122,0.0203877572689722,0.0348071057278091,0.4880129487419878,0.1855665309448318,c1coc(-c2nc3ccccc3[nH]2)c1,2,2.460464232,c1coc(-c2nc3ccccc3[nH]2)c1
3732,0.5759103827495664,0.7098932753915289,0.0113541439854312,0.3679206291444816,0.2469459154093756,0.0,0.0067022294090797,0.0101390340728975,0.3548215227624614,0.3200794095410153,0.0103079165089854,1.0,0.5686047385017109,0.3609822372884166,0.1739051710453211,0.968829493262682,0.0,0.5589623775763253,0.0103015391246565,0.0271096853185327,0.7151838491086998,0.0,0.0129428824639146,0.0182557251738753,,0.0081115352902942,0.0176793001065576,0.5352414683687166,0.4060428822152786,Cc1c[nH]cn1,2,2.038734958,Cc1c[nH]cn1
2753,0.5736062022435189,0.7078249645560447,0.0115204180605316,0.3033162843123553,0.296620732608763,0.0118621935246749,0.0064704025260116,0.0126500513786984,0.3491639883664633,0.329549757164757,0.0379892600421372,1.0,0.5567766273871486,0.3614494017812602,0.1300654918310143,0.970529945985353,0.0,0.5494027979883691,0.0104523984842226,0.0567212543406513,0.8556412840324441,0.0063445084526332,0.0123953591684941,0.0315205361113181,,0.0,0.0348051134024198,0.4880208858715609,0.1546258972331086,O=C1CCCCCN1,2,1.860011909,O=C1CCCCCN1
1161,0.575514046201355,0.9390528325466776,0.0231714800372137,0.2505637914390916,0.4256128966142165,0.0237243870493498,0.1355729840292633,0.0172294365214744,0.3489077710587184,0.3992435039045716,0.0591645062370716,1.0,0.6402411409364397,0.3597894524686325,0.1674547349696287,0.8507806148847802,0.0053748415262029,0.5484535017505343,0.0349598606346868,0.0,0.855835581355939,0.0181218493140371,0.0307235709178002,0.0545247095294024,0.0387730376799495,0.0030418257338603,0.1744982671936679,0.4879709919368656,0.1548099756474008,CCCC(C)C1(CC)C(=O)N=C(S)NC1=O,1,3.31624641,CCCC(C)C1(CC)C(=O)N=C(S)NC1=O
1032,0.5746941452236964,0.9375219717167872,0.0320988143074882,0.2666468381607248,0.3897521043926423,0.0489925678438977,0.0066372130821906,0.051568914259991,0.3489242969958103,0.4082942860032869,0.0286976568648714,1.0,0.6768846674146684,0.3611622292157533,0.1640843082784347,0.9692024105434426,0.0307094597411685,0.5451424160057614,0.0291230401752841,0.0,0.855854551666672,0.0662811614743124,0.0373053296477554,0.0233287394257254,0.0072535438822354,0.0230209154925348,0.0348198320827364,0.4879712922350709,0.2052251216197651,CC1(C)C(=O)N(CO)C(=O)N1CO,2,1.758574157,CC1(C)C(=O)N(CO)C(=O)N1CO
12161,0.5740464396533314,0.7402522067224849,0.0147983926839406,0.2899917064602832,0.3732822202550917,0.0237243870493498,0.0083871681354109,0.0294318153163737,0.3417656947298716,0.4010929566871111,0.0192231771562905,1.0,0.6007696603693202,0.3596106847305362,0.1942467052250523,0.9615487479736194,0.0057403656146025,0.485241948468035,0.0134264830013828,0.0823361280451688,0.8559670625073019,0.0181055276248427,0.0188476172732078,0.0591685266366582,0.0345428495674741,0.0046831970833925,0.0348170769778536,0.4879648170020899,0.1131259811465197,C=CCN1C=CC(=O)C(=O)C1C,2,2.314899024,C=CCN1C=CC(=O)C(=O)C1C
9264,0.5764013797204675,0.7447563849864616,0.0332864862724915,0.3340871615955702,0.4848324170001599,0.0354438884111308,0.0114043831672673,0.0293319830814773,0.348860799066246,0.4670083162443783,9.134120781371808e-05,1.0,0.6447513836930402,0.3569789091337967,0.2605595058564737,0.9487736338454932,0.006048062309157,0.4245520727910777,0.0302006070293277,0.048677497658882,0.8565815613442985,0.0409188421882593,0.0383378801878786,0.1980111343977765,0.0998648662203517,0.0222838928945261,0.0348452719786241,0.4879095001650656,0.1750796885135116,COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1,2,2.616562294,COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1
2815,0.5741368400841458,0.9379325510709084,0.0092915536728755,0.2485478933835179,0.4485973594238949,0.0126340903972739,0.0111380490405501,0.0305343118756277,0.35261370803833,0.3330214631065904,0.0569382194592989,1.0,0.4824179689762511,0.3571320965901313,0.1434244642893401,0.9494506986407366,0.0,0.5355035488282112,0.0084301646881341,0.0523209873756009,0.7122550418070978,0.028003383537267,0.012868813217218,0.1399153026723688,0.017271424783737,0.0159805426828953,0.0347354096986551,0.4883121233427072,0.07325605828541,CCCC1(c2cccc(O)c2)CCN(C)CC1C,2,2.445444476,CCCC1(c2cccc(O)c2)CCN(C)CC1C
6305,0.5769810845119963,0.7051142181532926,0.0107009244046794,0.3315849300141059,0.2933363230902311,0.0,0.00411750592602,0.0248638098914518,0.3252534649028795,0.3170412824381796,0.0205244918101572,1.0,0.5048191033865701,0.3632002815673529,0.1185585165489325,0.980855669465469,0.0,0.506121734469122,0.0097088773549325,0.0,0.7230332850910648,0.0,0.0125541319146645,,,0.0,0.017783458487818,0.5348748029396301,0.2953852776160938,CCN(CC)CC#N,1,2.845779967,CCN(CC)CC#N
10619,0.5748617758775543,0.9378845073536184,0.0269680714186741,0.0305780741228685,0.4240841711289743,0.0463129646209702,0.1361328896465888,0.0185822838497767,0.3516082131545157,0.5132442321445596,0.0302735197050079,0.8456642988952481,0.7781152071672549,0.3614097700311202,0.2102224184459082,0.842123727226204,0.0076890528130231,0.5507716235604966,0.0482785869506653,0.0448728019613876,0.8546033092981477,0.016169280448253,0.0521691007846929,0.0372951502895374,0.0072535438822354,0.0543959182839669,0.174531245573968,0.4880949629981636,0.0791040020278336,CCOP(=O)(/N=c1\scc(CO)s1)OCC,1,3.2430000000000003,CCOP(=O)(N=c1scc(CO)s1)OCC
11151,0.5752013841308588,0.9368442662716951,0.0240582751044161,0.2503984125907935,0.566466315986858,0.0471633897729119,0.0118988209460972,0.0349331890925484,0.3488890190301699,0.4550394580575681,0.0664025764791438,1.0,0.5689112254311857,0.3566281762157182,0.2342149575363125,0.9470474331040708,0.018093482769362,0.4519982966569497,0.0218279125734092,0.1251327105837928,0.8570087206578526,0.1303351689365798,0.0409618576906973,0.4618712965808501,0.2375770566803665,0.0636286560415574,0.0348652888464237,0.4878825828179844,0.0852824870516592,CCC12C=C(C(=O)OC3OC(=O)c4ccccc43)n3c4c(c5ccccc53)CCN(CCC1)C42,2,2.180437476,CCC12C=C(C(=O)OC3OC(=O)c4ccccc43)n3c4c(c5ccccc53)CCN(CCC1)C42
12754,0.9956567380488676,0.942352102364616,0.0455630554840752,0.0308207386651691,0.5459550144318762,0.0438696687911208,0.1359645235262028,0.0236253606040705,0.346542814484499,0.4696383713386068,0.0145387629168595,1.0,0.7963236524719519,0.356868926335563,0.3207361879957248,0.8450158369819499,0.0309296169998558,0.5243475940870128,0.0443490598229198,0.0749832382540786,0.995354099933196,0.0449033325080851,0.0697021036521203,0.2891708881125291,0.1418244953569373,0.0198933417224719,0.204001793145618,0.4132594227960766,0.1663767046406649,O=[N+]([O-])c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1S(=O)(=O)c1ccccc1,2,2.117610264,O=[N+]([O-])c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1S(=O)(=O)c1ccccc1
3966,0.574122446819288,0.7482346839015469,0.0379817494408044,0.2636559300885358,0.5117267079624551,0.0599401723330797,0.0078269995589036,0.0593271996450157,0.3472075281231936,0.4229092597912987,0.1327234676606154,1.0,0.574060668213073,0.3603137661774082,0.1443621346521756,0.9650456227445732,0.0239161789158849,0.4114426570658723,0.0344605879923133,0.0264315859727644,0.8566566261700491,0.0476176106483401,0.0437079300991274,0.2065476737877801,0.1357378882477434,0.0501168143057565,0.0348632992823174,0.4878636102392072,0.1025241627220594,CCCC(NC(C)C(=O)N1C(C(=O)O)CC2CCCCC21)C(=O)OCC,2,2.089285594,CCCC(NC(C)C(=O)N1C(C(=O)O)CC2CCCCC21)C(=O)OCC
8639,0.5761114184429406,0.93497236966931,0.0091292385043251,0.2659808445121386,0.4170594948320114,0.0114955351320421,0.0071319211885148,0.0256242585493123,0.3524241178833251,0.3492550356569427,0.1050527135947942,1.0,0.4492347163378892,0.3609919357797299,0.0888743407531498,0.9683680455110396,0.0,0.2197306921277444,0.0082828972180815,0.0,0.9951906999030778,0.0,0.0125603941234658,,,0.0,0.0347619137901993,0.4877012285683026,0.0822237954838172,CCCCCCCCCCCC[N+](C)(C)[O-],2,1.945134391,CCCCCCCCCCCC[N+](C)(C)[O-]
4501,0.5736614448548625,0.7283345622597867,0.0230725073734634,0.2860530965676158,0.4544064483020635,0.0126340903972739,0.011188993166739,0.0184566802541632,0.3545113170531538,0.3119404388996746,0.0185727532186544,1.0,0.5364844490802149,0.3572256070801993,0.1848893074541933,0.9499885905974932,0.0060587090966886,0.6061541998974611,0.020933532084553,0.0535126528546587,0.7113073513616047,0.0176865462444915,0.0184031583190938,0.1735670786406931,0.020159000138668,0.0130272794573251,0.0347353613517525,0.4883121103338712,0.1239345989131917,Nc1ccc(CCNCC(O)c2ccccc2)cc1,1,3.107801632,Nc1ccc(CCNCC(O)c2ccccc2)cc1
5114,0.5740534162134583,0.7403531241509917,0.0153486806943922,0.3026459472380818,0.4743195415146715,0.0353011962482369,0.0112661957874813,0.0310861769236705,0.3491752235946997,0.4552850954082191,0.0285147803335563,1.0,0.564306816219904,0.3570218848148457,0.204248844154298,0.9488959614193768,0.0,0.4198373654535032,0.0139257556437563,0.0838445509205549,0.8556914090717007,0.0324594975847483,0.0267040588957786,0.1685904370666353,0.0252452654658065,0.0298479231015394,0.0348119601326956,0.4879967261659166,0.0652425448675719,O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,2,2.744404104,O=C(C=CC=Cc1ccc2c(c1)OCO2)N1CCCCC1
9691,0.5742360236302517,0.7057559720158156,0.0492171262297353,0.3143367588201698,0.5201387730639198,0.0974143670362198,0.0042426587794257,0.1504590706581518,0.3524254231372966,0.2993817724737765,9.134120781371808e-05,1.0,0.5731298777335254,0.3637798801810593,0.1108660993169395,0.9823957213123414,0.0,0.497426722165978,0.0446543704315655,0.1717903167317382,0.8537157745452276,0.0,0.0637155509184887,,,0.0,0.0348117578309108,0.4881905410248834,0.0993662049683249,OCCOCCN(CCOCCO)CCN(CCOCCO)CCOCCO,3,1.751353647,OCCOCCN(CCOCCO)CCN(CCOCCO)CCOCCO
5623,0.4399135210488711,0.935644413341598,0.00365407074566,0.2522404642830488,0.3028510335937628,0.011719501361781,0.0660646357988387,0.0253081867370363,0.3524658694710768,0.3012123507421789,9.134120781371808e-05,1.0,0.6427417031325725,0.3607872106937917,0.2069256240574649,0.966998264933559,0.0,0.4937377999146977,0.0033153140209407,0.0751364413797955,0.8532406586467637,0.0155408083777263,0.0178425988488062,,,0.046729392603086,0.2040105671543584,0.4882404123319794,0.0,ClCC1(CCl)COC1,2,2.4122476880000003,ClCC1(CCl)COC1
10476,0.3449152346911037,0.703427190204188,0.0,0.0369499359550483,0.238286411496581,0.0,0.2093757577670573,0.012971019850415,0.3523845443101602,,9.134120781371808e-05,1.0,0.7425946252695479,0.3607707310443507,0.4593258889594412,0.7572995645065114,0.0126747705843802,,0.0,0.0,0.4552848792037715,0.0,0.023222233992771,,,0.0,0.5475382525457424,0.7912766081832183,0.0,Cl/C=C/[As](Cl)Cl,0,3.618,ClC=C[As](Cl)Cl
1003,0.574979930690825,0.7399168867607434,0.010206061085928,0.3259142298539056,0.340247671519961,0.0,0.0076645166557761,0.0101390340728975,0.3526571585460321,0.3166875649937014,0.0402155468199098,1.0,0.5152304521268286,0.3601107707090897,0.1594728838508107,0.9647218667771288,0.0,0.50933262363014,0.0092598911657477,0.0271096853185327,0.7171003327578742,0.0161929921688284,0.0131773641991712,0.0406282829902864,0.0239506741958061,0.0031415841091483,0.0175936275448557,0.5353626270477229,0.2480394125968265,CCc1ncc(C)nc1C,1,2.475205888,CCc1ncc(C)nc1C
9832,0.5958572154006292,0.9378604143900422,0.0278786199251766,0.0244092032365801,0.4439880942077197,0.0336788742236962,0.139143791459978,0.0233071174122857,0.3490301188524543,0.4613759342582776,0.039412778555756,0.8535034349731987,0.7439461470048393,0.3589596934127818,0.1885466080074381,0.8419723217671694,0.0067472271147498,0.4896564189791733,0.0379052100357392,0.0265388823119662,0.855752262937249,0.0161929921688284,0.0527611757665863,0.0444849502353617,0.0048356959214902,0.0036275888621972,0.1745771098618876,0.487974196526672,0.1462886138530694,CCOP(=O)(OCC)SCn1nc(C)ccc1=O,0,4.6529110010000005,CCOP(=O)(OCC)SCn1nc(C)ccc1=O
4946,0.5741465398146228,0.9398513882015408,0.0295651141154813,0.0319674613827806,0.511182596027507,0.0439527021689362,0.1359164141121799,0.0436548884327536,0.3456781999378661,0.4307343086309651,0.1429506324291177,1.0,0.5389608673748053,0.3591371984286575,0.1229203152210962,0.8462607596250494,0.0157533065572569,0.4940826110607066,0.0298342342989529,0.0875531072784663,0.855729411664189,0.0,0.0364282764817627,0.0382729157614603,,0.0,0.174551694467921,0.4879044022579665,0.0482745218222444,CCCCCCCC/C=C\CCCCCCCC(=O)N(C)CCS(=O)(=O)O,2,2.375533441,CCCCCCCCC=CCCCCCCCC(=O)N(C)CCS(=O)(=O)O
3816,0.5744167559709765,0.7521717166780405,0.0118569251172826,0.1188462338907195,0.5217062146463866,0.0126340903972739,0.1356458453204062,0.0681219510002483,0.3526652348345847,0.3380873897006266,0.0240132426254404,1.0,0.620366062981548,0.357419545037707,0.2064464834735314,0.8492502337548559,0.0,0.4943292593590819,0.019845189561969,0.2365962194419945,0.7138682983649076,0.0475342335601201,0.0409030175751977,0.2388496738407746,0.0628104440521866,0.0296156424732595,0.2040017910624928,0.4883120093326586,0.1555988959548937,OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,1,3.10393167,OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
11714,0.4397579325823966,0.7194988029674474,0.024026603852016,0.3470419763512368,0.3207102610655415,0.0379022711918217,0.0107001990498164,0.0155489118706482,0.3545202965712821,0.3903083262220381,9.134120781371808e-05,1.0,0.5930690893729846,0.3574297048750455,0.2287010080165092,0.950803247955744,0.0,0.6336534414892124,0.0217991774573013,0.0796166469358987,0.7125809005191317,0.0179449798006093,0.0174167632840595,0.0805538278430993,0.0217606316467063,0.0052359735152472,0.0347539166254827,0.488260815987982,0.0,Oc1cc(O)cc(O)c1,2,1.498692978,Oc1cc(O)cc(O)c1
10118,0.577789399404754,0.729655585090543,0.0234486034957144,0.2905487462600312,0.4563819721630079,0.0230528101395801,0.0099328961973439,0.0409610287639479,0.3491168982362268,0.365347907185211,0.038731355634728,1.0,0.6014728920776732,0.3581820275567665,0.1799695934514433,0.954537503612534,0.0,0.4680434250141664,0.0212747615883335,0.0567212543406513,0.8572884122559442,0.0294249659922714,0.033317066637398,0.1283674747060328,0.0316580526978606,0.0126879748132945,0.0348579304798074,0.4869000315917284,0.2048278574728664,CCN(CC)CCc1nc(C2C=CC(=O)C=C2)no1,2,1.873112915,CCN(CC)CCc1nc(C2C=CC(=O)C=C2)no1
11042,0.5752510195132408,0.7614479978642493,0.0260416872859716,0.1126171598647559,0.4922944439732279,0.0244962839219488,0.1358738831897432,0.0654782506443456,0.3488482866010388,0.4321625005765188,0.0097486974477096,1.0,0.7269754446677348,0.3574090771569089,0.2255697025896363,0.8449734894131103,0.0,0.4915082472163136,0.0337709452057254,0.1651313979502701,0.8558433314512112,0.0571804165814519,0.0523493306782972,0.1592183427891354,0.0546796674505108,0.0499467498359963,0.2040017897248934,0.4879703605539037,0.1807817928668899,O=C(Cn1c(=O)sc2ccc(Cl)cc21)N1CCN(CCO)CC1,2,2.1895354730000003,O=C(Cn1c(=O)sc2ccc(Cl)cc21)N1CCN(CCO)CC1
3252,0.4424290146039027,0.9586408758274324,0.0239276311882657,0.2378855787028281,0.5374947781183729,0.0473060819358058,0.0660279610474463,0.0234512669090392,0.3468418041136891,0.3943200785506779,0.096594877665074,1.0,0.5431528776488576,0.3574859214096022,0.1955834172662856,0.9510462772403996,0.0055595223406923,0.4224615140810903,0.0217093802194644,0.1255726359831765,0.8567536119198046,0.2031125298224193,0.0297780388636723,0.2753105129911044,0.1875421351534516,0.1917087503693325,0.2040017897321355,0.4879005563086283,0.0,CC(=O)OC1(C(C)=O)CCC2C3C=C(Cl)C4=CC(=O)C5CC5C4(C)C3CCC21C,3,1.7450175069999998,CC(=O)OC1(C(C)=O)CCC2C3C=C(Cl)C4=CC(=O)C5CC5C4(C)C3CCC21C
6504,0.4427022667841931,0.9378628078457002,0.0281319899443773,0.0157048989355463,0.4515658751500108,0.0695478503490844,0.1437062422757056,0.0451701942955818,0.3488773846598378,0.4205237032642312,0.0377457108392592,0.8788527322766475,0.6971379551370597,0.3619474519507659,0.1837272381684425,0.8234989840221426,0.0227124291067189,0.4095283017499043,0.0496614644133546,0.0622072743309023,0.8568903491670228,0.0,0.0565239870793713,0.0489268858153531,0.0239506741958061,0.0,0.1749161561598153,0.4878635238220605,0.0,CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC,2,2.36161151,CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC
4562,0.5959020317032724,0.9378656818625448,0.0284289079356281,0.0212423601492998,0.4546174435981372,0.0452961922260398,0.1429066319408684,0.0304943053860259,0.3490236601750619,0.4892153282527908,0.0205244918101572,0.8650147583562259,0.7555678569428302,0.3591683098435373,0.1913808745844025,0.8269888315241433,0.0121868409716472,0.3864474133299052,0.0408433756577647,0.0824839802612221,0.8557942469845433,0.0166750357136659,0.058821486501814,0.032856785595385,0.0345428495674741,0.0031415841091483,0.1748346639199914,0.4879891590747102,0.135114950580506,CCOP(=S)(OCC)Oc1cnn(C)c(=O)c1OC,0,5.0910278810000005,CCOP(=S)(OCC)Oc1cnn(C)c(=O)c1OC
9563,0.4423331809274284,0.9378636072376542,0.0177200657178487,0.0157050411051713,0.4635579714228459,0.0459661554626285,0.143706304658023,0.0266416410887282,0.3490920156057366,0.4185465383180893,0.0372781634329382,0.883323374383988,0.6725958573523517,0.3572489547984183,0.2078544695244431,0.8234988248814935,0.0108623362485349,0.4126317665802621,0.0402147949929059,0.0622072743309023,0.8565812665689623,0.0051802694592421,0.044503222112934,0.082642462193409,0.0456588129002588,0.0069812980203296,0.1749161566971367,0.4879268054114781,0.0,COP(=S)(OC)SC(C(=O)OC(C)C)c1ccccc1,1,3.212511109,COP(=S)(OC)SC(C(=O)OC(C)C)c1ccccc1
10085,0.5752595591875964,0.9356574219208396,0.0224667946713117,0.1157414174748991,0.54547056611874,0.0237243870493498,0.1357582157105552,0.0660291497428077,0.348907895594556,0.3684120645618423,0.0758871788764607,1.0,0.5970776577582921,0.3569410877785998,0.1866768085650539,0.8479431481682197,0.0,0.493900024524593,0.0305274689750543,0.2229010895899152,0.8558448359248713,0.0772217822171998,0.0478471596957544,0.2121514478927726,0.0300095479223726,0.085360260859099,0.1745136368418403,0.4879716202006082,0.1769966483023172,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1,2,2.376885578,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1
11736,0.4422715512825732,0.9352054580295804,0.0104119242265286,0.2657188823935048,0.4114586344695634,0.0235816948864559,0.0109674314600817,0.0117588753081838,0.3490192136559036,0.389844085111892,0.0579548632381597,1.0,0.4877013888392812,0.3572400886696986,0.1640727619075107,0.950013910456185,0.0055595223406923,0.4124567500667202,0.0094466694204486,0.0561790697707233,0.8566087468592093,0.0063445084526332,0.0121856575952505,0.066763602992187,0.0036267719411177,0.0069812980203296,0.0348393109613151,0.4879543503509597,0.0,CCC(=O)OC(C)(C)Cc1ccccc1,3,1.439406386,CCC(=O)OC(C)(C)Cc1ccccc1
3208,0.4428192567673952,0.937944821732361,0.0177200657178487,0.0307397595541821,0.5198809724528588,0.0448711045117825,0.1357306041354639,6.257541731269304e-05,0.351581079918224,0.6688943409076095,0.038731355634728,0.819745267098157,0.5614812840043547,0.3571300141169919,0.223066243352647,0.8698199396029961,0.007764696462892,0.4709839656044944,0.0196009410750525,0.0,0.8552611260135617,0.0215322900275122,0.0341980709247242,0.1793728741117116,0.0189444472133198,0.0200085774776548,0.1650821945620553,0.4881067951659094,0.0,CC(C)(C)c1ccc(OP(=O)(Oc2ccccc2)Oc2ccccc2)cc1,3,1.5824699130000002,CC(C)(C)c1ccc(OP(=O)(Oc2ccccc2)Oc2ccccc2)cc1
10936,0.1287252641519087,0.7058857103283831,0.0,0.2769069569469943,0.5303754303901289,0.0,0.0084256213981852,6.257541731269304e-05,0.3524210606970771,0.2193516924957554,0.2334156189544818,1.0,0.354953570033679,0.3603298476545064,0.0896189138544469,0.9651272526054888,0.0,0.7046903708956026,0.0,0.0,0.4309219688339284,0.0,0.0,0.219394688255443,0.0255789877362202,0.0,0.0020838839311193,0.7907496974946329,0.0,CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C,2,2.626161685,CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C
7744,0.4415788342755846,0.7616193885343718,0.0250282072091688,0.2680413606933791,0.5370806165796097,0.07045970033358,0.0115481451622339,0.0393027619211209,0.3472632249449794,0.412015809257764,0.0465286449380761,1.0,0.5473475692234715,0.3569750343106064,0.229299430860526,0.9486116657286202,0.0119327373788878,0.3762283381875566,0.0227079255042114,0.1033059148562099,0.8557514159030104,0.0837707657380229,0.0395400001644096,0.2951151727251832,0.3265993150842813,0.0323122837202255,0.0348219399267611,0.4879930722262736,0.0,C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1,0,4.198022223,C=C(C)C1Cc2c(ccc3c2OC2COc4cc(OC)c(OC)cc4C2C3=O)O1
10244,0.5815927177603315,0.7645649703579573,0.0520833745719432,0.2811506694295658,0.5259988839380654,0.0593441834973329,0.01132866096484,0.0304656360190976,0.3253503718037921,0.4402958931713482,0.0484803835295788,1.0,0.6581473280486897,0.3570356613881325,0.2307286841407539,0.9490610574879638,0.0286696378540289,0.4095917056452686,0.0472548984393239,0.0780009277213109,0.9952021571795812,0.0221739253726951,0.0549775951634813,0.1858354443307154,0.2444988989670204,0.0099729615734309,0.0349653895643744,0.4852839693387295,0.1293825897929442,COC(=O)C1=C(C#N)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,2,2.392760066,COC(=O)C1=C(C#N)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1
7982,0.3459468936317078,0.7526298428289014,0.0,0.2619271261220764,0.3162115775938173,0.0,0.0663414765622435,0.010895495617025,0.352417749548191,0.3411282196831347,0.0072276769817108,1.0,0.6057949871804894,0.359399367692286,0.4278295069714528,0.9595970651822816,0.0048004116184471,0.6717947496100396,0.0,0.0,0.5982160692301067,0.0,0.028167333861493,0.0213118718430335,0.0345428495674741,0.0,0.2040388334682368,0.7889663661997255,0.0,ClC/C(Cl)=C(\Cl)C(Cl)Cl,1,2.685,ClCC(Cl)=C(Cl)C(Cl)Cl
665,0.5749673529850956,0.9413739242945988,0.066220629862032,0.032024069605843,0.528865750275919,0.0879054043378725,0.1359580537726913,0.0498598940174126,0.3449565405431695,0.4570515343741257,0.0234540235641646,1.0,0.760926943510783,0.3572103190649776,0.3202165898713764,0.846102007114189,0.0472823620257152,0.533461113310204,0.0661015427165459,0.0492196822288101,0.8561110391106975,0.0898365847278841,0.0738021609858921,0.222346355528521,0.2228910169414116,0.039695098926302,0.1745610795892018,0.4878236837962268,0.0933140007895054,O=C1C(C2Nc3ccc(S(=O)(=O)O)cc3C2=O)=Nc2ccc(S(=O)(=O)O)cc21,2,2.273537279,O=C1C(C2Nc3ccc(S(=O)(=O)O)cc3C2=O)=Nc2ccc(S(=O)(=O)O)cc21
11045,0.995656422761453,0.9571799370391124,0.0147983926839406,0.0312892445730343,0.4634904583957819,0.0316888750666997,0.1359489499956594,0.0232382024025493,0.3456425441323003,0.4181051962308239,0.0122686354801299,1.0,0.9322295087987996,0.3574492012746421,0.3721568804696432,0.8461120876356157,0.0181402964889669,0.5348943298819151,0.0255239668827786,0.0742420613200685,0.9951915972909856,0.0115556796277628,0.0660868880104407,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.204040602651174,0.413259620301873,0.0683596830700986,CS(=O)(=O)N(SC(Cl)(Cl)C(F)(Cl)Cl)c1ccc(Cl)cc1,2,2.45753897,CS(=O)(=O)N(SC(Cl)(Cl)C(F)(Cl)Cl)c1ccc(Cl)cc1
571,0.4423092363231335,0.935207185277356,0.0140659949721886,0.2566507665804229,0.4810793447602486,0.0353011962482369,0.0660274606956323,0.01843767344886,0.3490850813452905,0.4461147443304383,0.0873949461427631,1.0,0.5402141270126116,0.3574603368318792,0.1746845789854985,0.9509039161967118,0.0060587090966886,0.394654036447966,0.0127619834413893,0.0219728006738215,0.856577586282601,0.0317100888259794,0.0250898528856744,0.1542791125389395,0.0584817861856085,0.018871444856078,0.2040017869466488,0.487937990110515,0.0,CC1CC(OC(=O)C(C)Oc2ccc(Cl)cc2)CC(C)(C)C1,3,1.636618934,CC1CC(OC(=O)C(C)Oc2ccc(Cl)cc2)CC(C)(C)C1
3051,0.5747349292622987,0.9363664512950716,0.0319167046061877,0.2514635628938189,0.6117038177798317,0.0832376800750559,0.0119858642388341,0.0688514011551449,0.3524454215067474,0.4340798912807381,0.0558197813367473,1.0,0.5561569414912539,0.3569666022126678,0.2048755207593074,0.9485877094785105,0.0,0.3797738360679835,0.0289578132576641,0.1112423751987775,0.8543713423225101,0.0848588745644792,0.0531589105773328,0.6950059326033858,0.3784421990279301,0.0346221770643845,0.0347991140781128,0.4881714128033672,0.0614006502478853,COc1cc2c3cc1Oc1cc(ccc1O)CC1c4c(cc(OC)c(O)c4Oc4ccc(cc4)CC3N(C)CC2)CC[N+]1(C)C,0,4.337988792,COc1cc2c3cc1Oc1cc(ccc1O)CC1c4c(cc(OC)c(O)c4Oc4ccc(cc4)CC3N(C)CC2)CC[N+]1(C)C
1276,0.5765444540134792,0.940079732192325,0.0601159959619153,0.0323346063201863,0.5295796602661527,0.0679899123434873,0.1358610834249249,0.0642930959162839,0.3467304464562237,0.4636782096059859,9.134120781371808e-05,1.0,0.7448719343512865,0.3572414988262857,0.2192897476476105,0.8478162276817413,0.0219834119182211,0.3930134342656094,0.057552845674467,0.0616637058756298,0.8560356145041983,0.0220989586662641,0.0833805444263618,0.1002552005196529,0.0730044397322402,0.0091875655461438,0.1745504414238301,0.4879191507273883,0.2608961218227811,COc1cc(OC)nc(NC(=O)NS(=O)(=O)Nc2ccccc2C(=O)N(C)C)n1,3,1.831865784,COc1cc(OC)nc(NC(=O)NS(=O)(=O)Nc2ccccc2C(=O)N(C)C)n1
1757,0.4401770561322624,0.7704663390942175,0.00730814149132,0.285776751829411,0.4504384394110576,0.023439002723562,0.0661771974938166,6.257541731269304e-05,0.3542513519172305,0.4301417067591933,9.134120781371808e-05,1.0,0.6569332617202627,0.3574182345107106,0.430213761553947,0.9502638591878396,0.0,0.4164909658804578,0.0066306280418814,0.0,0.8542427966283485,0.0405358249209314,0.0373306839704519,0.1077492924358302,0.1851460226362191,0.0117140890341787,0.2040281988017657,0.4881858677548577,0.0,Clc1c(Cl)c(Cl)c2c(c1Cl)Oc1ccccc1O2,0,5.604730816,Clc1c(Cl)c(Cl)c2c(c1Cl)Oc1ccccc1O2
12052,0.6024025131449988,0.7596870011479278,0.0200874918347552,0.3196016020637879,0.4674151794240962,0.0,0.012432923668608,6.257541731269304e-05,0.3545076079703244,0.361192935818472,0.0103079165089854,1.0,0.5197230905005888,0.3559474256223154,0.2437757248307688,0.943732019135084,0.0,0.5320399377278544,0.0182252473913902,0.0235634225427433,0.7401086579481526,0.0371607623487361,0.0195889122514304,0.2213687708741568,0.0835286088292904,0.0166264489517376,0.0191537953125906,0.5251143169068598,0.1843624496832668,Cc1ccccc1N=Nc1c(N)ccc2ccccc12,1,3.338004699,Cc1ccccc1N=Nc1c(N)ccc2ccccc12
5025,0.4422970913111423,0.9379381463957002,0.0140659949721886,0.256531342755829,0.5127698128194799,0.0353011962482369,0.0662907952612877,0.0060968568336358,0.3491061246147713,0.3999432908670746,0.0302735197050079,1.0,0.5815738075844644,0.3572628259655219,0.2453040355169664,0.9500802069184155,0.0,0.4113420795949305,0.0127619834413893,0.0,0.8565428331911455,0.1474647447025123,0.0306895071287047,0.2132876221291535,0.0771232744034252,0.1694094353208504,0.2040149932987441,0.4879394510223658,0.0,CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)OCc1cccc(Oc2ccccc2)c1,1,3.009304415,CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cccc(Oc2ccccc2)c1
7112,0.5768039183561207,0.7317142028799128,0.0103208693758783,0.3281871897921043,0.436461039851938,0.0117243775769159,0.0111769409240704,0.01113523842521,0.3526831835199708,0.4183273329879365,0.0197823962175663,1.0,0.5211188391228091,0.3572169993191927,0.2193805249920629,0.9499576384880516,0.0,0.2513407832350777,0.0093640559616386,0.0774165134533735,0.995192639953371,0.0157544502136308,0.0130405442622569,0.1478776720918868,0.011514283189158,0.0130272794573251,0.0347620213637573,0.4876990303435002,0.0788365353382901,CCc1ccc([N+]([O-])=Cc2ccccc2)cc1,2,2.224021558,CCc1ccc([N+]([O-])=Cc2ccccc2)cc1
12757,0.9965100408683722,0.936332664094046,0.0104119242265286,0.2594479073335706,0.3820300811314353,0.0778934573670777,0.0082633842393886,0.0252580370804122,0.3470272376281477,0.4974069390222129,0.0183118486678937,1.0,0.7432027674366081,0.3596381313652542,0.2445744261008369,0.9615907829609186,0.0305230343556121,0.425242886629571,0.0094466694204486,0.0,0.9962113855533978,0.0,0.0403069480747789,0.0169152438915214,0.0160333704833553,0.0,0.0608775677477754,0.4131182706849543,0.0,C=C(F)C(=O)OCC(F)(F)C(F)F,1,3.531678987,C=C(F)C(=O)OCC(F)(F)C(F)F
12905,0.5891236536285704,0.7275585206535893,0.0276925513173261,0.331033385072036,0.4253642965746678,0.0118621935246749,0.0096652570780144,0.034933102944003,0.3491609524648892,0.4258570208228592,0.0103079165089854,1.0,0.6566773582712002,0.358336990875132,0.2250500701113842,0.9556179512726374,0.0,0.5368066688853799,0.0251252671467825,0.0785581194665064,0.8556566504312848,0.0225375006214616,0.0398520351746607,0.0726730077223788,0.0111169181904751,0.0092553292192542,0.0348052341483204,0.4880202772668381,0.3996190212180125,CC1=NNC(=O)N(/N=C/c2cccnc2)C1,3,1.637953796,CC1=NNC(=O)N(N=Cc2cccnc2)C1
2379,0.5766153821968605,0.9377127456438676,0.1331894930620162,0.2499279405643827,0.5886953702140971,0.1471788317527164,0.0074747358639731,0.1606394801649726,0.3417971532073713,0.4088435264227568,0.1449438868579681,1.0,0.6755731736252295,0.3606993081408758,0.1545888738407009,0.966847024352306,0.1089544483840934,0.5184656358046014,0.1208419389019593,0.0,0.8548763730028405,0.08255578772536,0.1164222462029021,0.0749461277413303,0.4016027409680136,0.038053459091142,0.0348652748188645,0.4879838327931963,0.1980262510223911,CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@@H]3[C@@H](N=C(N)N)[C@H](O)[C@@H](N=C(N)N)[C@H](O)[C@H]3O)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O,3,1.810366954,CNC1C(OC2C(OC3C(O)C(O)C(N=C(N)N)C(O)C3N=C(N)N)OC(C)C2(O)C=O)OC(CO)C(O)C1O
8935,0.4415649413821587,0.5081305070331915,0.0135157069617371,0.310440183675036,0.2654883583347613,0.0237243870493498,0.006210852409729,0.0127717466842961,0.3415600831135748,0.3180912835211019,0.0285147803335563,1.0,0.5453926297511543,0.3616403789358994,0.1524673386776728,0.9713290300443732,0.0,0.5327832861782544,0.0122627107990158,0.0561790697707233,0.8547715932776525,0.0,0.0113011668833102,,,0.0,0.0348145864675008,0.4879716202006082,0.0,O=CCCCC=O,1,2.47416855,O=CCCCC=O
12812,0.6153168627277752,0.9391392010951648,0.0328628832716403,0.2414699503922749,0.4988014682442243,0.0243535917590549,0.0114494237679162,0.0423039368599811,0.3413679303933729,0.5264655700402681,0.0728170021624063,1.0,0.6065717806348704,0.3568862982854874,0.1952965062162219,0.9482374215762652,0.0,0.3917292681185671,0.0298162748513855,0.0744596027225167,0.853723241835479,0.1013141063060194,0.0388413068577974,0.2595173812370613,0.1700616527906663,0.0478827026528535,0.0347575455701338,0.4882120903944568,0.2114355660808516,CN1CCC23c4c5ccc(O)c4OC2C(N=[N+]=N)CCC3C1C5,1,3.703680973,CN1CCC23c4c5ccc(O)c4OC2C(N=[N+]=N)CCC3C1C5
10503,0.6024029854252342,0.9361500652721306,0.018915655495952,0.2688799773428911,0.446011170084186,0.0,0.010898862301544,0.0143113477691795,0.3534099300199191,0.3693628502680119,9.134120781371808e-05,1.0,0.5881114212945635,0.3574269747318022,0.21566305767413,0.9510171180599768,0.0046118890045429,0.2288107879910224,0.0171620480954005,0.0530777646239325,0.9951914689229432,0.015187781574879,0.0262839170564001,0.1178359527230707,0.011514283189158,0.0130272794573251,0.0347619278017797,0.4877011505463442,0.2161418186509067,C[N+](C)([O-])c1ccc(/N=N/c2ccccc2)cc1,2,2.04,C[N+](C)([O-])c1ccc(N=Nc2ccccc2)cc1
10365,0.5958657723324536,0.7565511675546512,0.0235119460005146,0.3108217880630252,0.4906174314437311,0.011719501361781,0.0107027533690691,0.0490623297547462,0.3490846253184897,0.4473242772604152,0.0197823962175663,1.0,0.5931444328747104,0.3574503398708949,0.1737571033162034,0.9510908647040742,0.0,0.3988910993218908,0.0213322318205491,0.0551706017672559,0.8557044527990929,0.0197910818234068,0.0402795039631709,0.1501148309826975,0.0398866469927158,0.010122882129478,0.0348071815123841,0.4880088220533894,0.2269971556974405,CCOc1cc(NCCCN(C)C)c(=O)n(-c2ccccc2)n1,2,2.199213342,CCOc1cc(NCCCN(C)C)c(=O)n(-c2ccccc2)n1
11640,0.1311377445842632,0.5357948917192041,0.0,0.1154363924214428,0.211111965644261,0.0,0.1358732297670156,6.257541731269304e-05,0.6276019049183381,0.2901665568371452,9.134120781371808e-05,1.0,0.5424957256426494,0.3593764086014607,0.2729802188886244,0.8450732530890214,0.0,0.6207551055414999,0.0101434959860634,0.0,0.461648081091816,0.0,0.0064375997120754,,,0.0,0.1745125432397244,0.7892233427718813,0.0,c1ccsc1,2,1.778889956,c1ccsc1
8127,0.5748883610061732,0.7111747479632885,0.010206061085928,0.0948953805421541,0.4240817312551834,0.0,0.1390722972164793,0.0101390340728975,0.6191157721779501,0.3148954042976271,0.0170690110340377,1.0,0.6202473878658852,0.3583583327667182,0.2601719382490672,0.8350370635104382,0.0,0.5358017875984026,0.0274348521039492,0.1587734154224068,0.7138295759622514,0.0126890169052664,0.0267352954092291,0.0877897697597826,0.0029014175528941,0.010815380387059,0.1753677567992749,0.5353769853991979,0.1565849863521387,c1cncc(CSSCc2cccnc2)c1,2,2.062671169,c1cncc(CSSCc2cccnc2)c1
11236,0.5747423899174968,0.7543858976285334,0.0214256022486589,0.312488402242819,0.4377121928630976,0.0235816948864559,0.0116418733378257,0.024875468680231,0.3473353479737745,0.3609454389766414,0.0197823962175663,1.0,0.5946710688228142,0.3566536548775551,0.1928493964167429,0.9471552895570018,0.0,0.3751572931762045,0.0194393060469459,0.1337287212337624,0.8556557180902242,0.0365147320579446,0.0252609914216934,0.1574192467548867,0.0517037519942984,0.0198585342388572,0.0348070446207336,0.488009094020453,0.1475169279774528,COc1ccc2[nH]cc(CCNC(C)=O)c2c1,2,1.860867448,COc1ccc2[nH]cc(CCNC(C)=O)c2c1
12456,0.9965231811014637,0.9361524147486322,0.0113541439854312,0.2286779828201186,0.4386921848738424,0.032587057488373,0.2091795380352117,0.0101390340728975,0.3529959437989751,0.5012311829436151,0.009205005846731,1.0,0.8561951913205198,0.3573556211547258,0.4758850900865145,0.9499676099411004,0.0119117249191058,0.5754291768779143,0.0103015391246565,0.0,0.9966166453098596,0.0534290731485759,0.0539079585017937,,0.1578272880352551,0.012526341759891,0.5908965430649453,0.4131886242311201,0.1507269510614239,FC(F)(F)c1nc2c(Cl)c(Cl)c(Cl)c(Br)c2[nH]1,0,4.95117273,FC(F)(F)c1nc2c(Cl)c(Cl)c(Cl)c(Br)c2[nH]1
10274,0.5742295563860689,0.7534099580900142,0.0012826857222035,0.1188464354635281,0.4775380628692035,0.0,0.1356458031222447,0.0258805895575799,0.3529452430978972,0.3308115782621191,0.0240132426254404,1.0,0.5596781835603963,0.356630785572557,0.2414652872328082,0.8492480234869698,0.0,0.5311749161891319,0.0102512526714678,0.093437622165546,0.711773938226408,0.0371736946416359,0.0194835171023177,0.2688513163995793,0.1055262482315027,0.0196123378044178,0.2040017886397898,0.5355400039770971,0.0593359735620072,CN(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21,1,3.19847701,CN(C)CCC=C1c2ccccc2Sc2ccc(Cl)cc21
9686,0.4428131150800725,0.9378592925268132,0.0177200657178487,0.0307402179642931,0.4313133507299235,0.0448711045117825,0.1357305164059199,0.0379309923968981,0.3515915254659405,0.5245684214566919,0.0285147803335563,0.8406243382508646,0.7034557369963487,0.3627273307216873,0.1841039368203825,0.8698219968834814,0.007764696462892,0.551090047000301,0.0196009410750525,0.0771707601892265,0.8550275795205826,0.0,0.0503805464101158,,,0.0,0.2040193688218372,0.4881070032152417,0.0,O=P(OCCCCl)(OCCCCl)OCCCCl,2,2.339215513,O=P(OCCCCl)(OCCCCl)OCCCCl
6227,0.5735133247510886,0.94119779216715,0.0182782715414002,0.0315781007782628,0.3996781324923386,0.0208265225705754,0.1359126807583417,0.0151879968035686,0.3469003173407086,0.410398327512479,0.0364805867806701,1.0,0.6323449993771432,0.3574733679323678,0.1799533282608634,0.8463994755802101,0.0099489743934044,0.5442056623289975,0.0195937572960255,0.0286317194552897,0.8550202832404945,0.0044862449501523,0.0254397946761606,0.045374046967281,,0.0069812980203296,0.1745499550590629,0.4879909113538704,0.0878723906338044,CCCCNS(=O)(=O)c1ccccc1,2,2.015127707,CCCCNS(=O)(=O)c1ccccc1
6817,0.4399147344635581,0.9351948794075616,0.00365407074566,0.2654872850029868,0.2768765414702917,0.011719501361781,0.0071042823269433,0.0124033920325368,0.3544871762424448,0.2526984721733007,0.0477382879369879,1.0,0.4549299252087643,0.3608525522612317,0.1050752565993124,0.9676269103010146,0.0,0.4929437483156667,0.0033153140209407,0.0289035036829259,0.8535950565182314,0.0109890109890109,0.0064612653733104,,,0.0314158410914835,0.0347525905391942,0.4882404721437273,0.0,CC1(C)CCCO1,2,1.398638661,CC1(C)CCCO1
3658,0.5754974952256713,0.938017069026052,0.0024743165937568,0.2633307152389575,0.5210554161218675,0.0113203362782577,0.0115906733814821,0.0247105353358075,0.3538285614471804,0.4402753077729857,0.0569382194592989,1.0,0.4608973979416625,0.3570721111626317,0.1921118668715205,0.9492048543964908,0.0,0.4850495753649448,0.0022449309459241,0.1817839605062564,0.7137614994793015,0.1365566440484822,0.0143573867948623,0.2115643198054168,0.0587392642786076,0.0730662384739525,0.0176418230728319,0.5352350515080203,0.1000930173444579,CN1/C(=C\C=C\C2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21,0,4.173090315,CN1C(=CC=CC2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
500,0.996523519512609,0.936152676416266,0.0138126249529879,0.275404493196307,0.4849885185908426,0.032587057488373,0.0111923530419041,0.0097176174564247,0.3490331522853817,0.4651509588787352,0.0194215811479027,1.0,0.680839142455492,0.3571800694993136,0.2776430488711225,0.949940276669076,0.0116527067245972,0.4863695827659392,0.0125321025125267,0.0750118566907171,0.99661781903229,0.033220069354698,0.037167428208027,0.2030734425691136,0.0864221695984312,0.0142415763329324,0.0608763336228223,0.4131884239287536,0.1229948396422951,Cc1cc2cccnc2n(-c2cccc(C(F)(F)F)c2)c1=O,1,3.075020597,Cc1cc2cccnc2n(-c2cccc(C(F)(F)F)c2)c1=O
3319,0.5736704608218444,0.9354169276038026,0.0223717809141115,0.0260124734187313,0.3811766442124994,0.0219008117552745,0.6409743050059657,0.0429390404940318,0.3524253922889603,0.3912799266601178,0.0281450925459732,1.0,0.594738341670236,0.3627072948634732,0.1171258830065878,0.490568510292433,0.0084974401027339,0.4654988485459326,0.0202977676406673,0.1194707132414817,0.8535327552290665,0.0,0.0318059299417615,,,0.0,0.1399236573407906,0.4882608856720064,0.1764339968455678,CO[Si](C)(CCCNCCN)OC,2,2.220857947,CO[Si](C)(CCCNCCN)OC
5020,0.4418176018020354,0.9591635497172278,0.0368415843544013,0.236566584964748,0.5494892373649534,0.0724315705674597,0.0108296833867098,0.0531193184743475,0.348860187981085,0.3783429100967623,0.1231481271655327,1.0,0.5208199055031375,0.3575795881575237,0.1711639141079573,0.9516058541972348,0.0358530678241356,0.5217229912227075,0.0334261238124315,0.0732679372434588,0.855906127592186,0.1409849488291622,0.0372188573634633,0.313269475205751,0.1489036929620696,0.0836354440719466,0.034832424811981,0.4879714575104968,0.0,CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,2,2.128864537,CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1
1473,0.4399855256473013,0.7440719002628433,0.011662938696332,0.2922910574418468,0.3871535911407907,0.0243535917590549,0.0661213033250608,0.0185822838497767,0.3526165517994059,0.3719911594024308,9.134120781371808e-05,1.0,0.7020561006895641,0.3574547945778869,0.3053292027145011,0.9505819847172378,0.0,0.3850587298173592,0.0105817065067078,0.0265388823119662,0.85360066998982,0.0181055276248427,0.0298284419929638,0.0891310126809923,0.0479013483916122,0.0045344860777466,0.204019380019833,0.4882128691774969,0.0,OCCOc1cc(Cl)c(Cl)cc1Cl,2,2.206827674,OCCOc1cc(Cl)c(Cl)cc1Cl
9196,0.5742305942349535,0.9391009861145176,0.0080405392030721,0.2575268827541015,0.4914137971407311,0.0118621935246749,0.0116015177921293,0.0312183955249435,0.3490237673062034,0.3294817588340933,0.0563790003980231,1.0,0.4798723076322756,0.3568886040055401,0.1745205294070959,0.9482849940143252,0.0053748415262029,0.522818767298026,0.0072951276018749,0.0545211208581261,0.8556426336041583,0.0089724899003046,0.0124216129011066,0.2074765049684915,0.0355349626767267,0.0139625960406593,0.0348050714090163,0.4880210614836526,0.0539494314322633,CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1,1,3.677681341,CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1
1246,0.5959608362464122,0.9368481626384774,0.0194659435064035,0.2659982595178223,0.4600418495532253,0.023439002723562,0.0660691808299855,0.0283453467400782,0.3545260557768471,0.3667460573650844,0.0182880823436485,1.0,0.7453141000275076,0.3572408255260964,0.2717741553562449,0.9497328445211,0.0057442031551818,0.5042558327352988,0.017661320737774,0.0463115495032625,0.8544630606744619,0.0365621332974541,0.0458554870816611,0.1037819240397343,0.0239506741958061,0.020771768590216,0.2040105776747736,0.4882022692458732,0.2038088227831534,Clc1ccc(C2(Cn3cncn3)OCCO2)c(Cl)c1,1,2.988780397,Clc1ccc(C2(Cn3cncn3)OCCO2)c(Cl)c1
3052,0.5736151950789294,0.9379307652337135,0.0188285595518517,0.0303665497768314,0.4446802816829094,0.0336788742236962,0.1357341589093021,0.0143741495669862,0.3513456945602259,0.5132067734187991,0.038731355634728,0.8481323638723506,0.6768337584806148,0.3571277910403408,0.1820279279994335,0.8699371968641721,0.0076890528130231,0.4610722643319122,0.0206066701388265,0.0311036371654511,0.8547007671985296,0.0132021622020601,0.0380311386970001,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.2040017871417088,0.4881230990541381,0.0644303756594525,CNP(=O)(OC)Oc1ccc(C(C)(C)C)cc1Cl,2,2.692637054,CNP(=O)(OC)Oc1ccc(C(C)(C)C)cc1Cl
2895,0.4399113426637477,0.5067453982125402,0.00365407074566,0.290945358369122,0.2654883583347613,0.011719501361781,0.0660638838345751,0.0253081867370363,0.3524258177424204,0.2696273123432984,9.134120781371808e-05,1.0,0.6391669325069643,0.3640315473116681,0.182812895203323,0.982483834907646,0.0,0.4966818041468323,0.0033153140209407,0.0514471734594843,0.8532388660838707,0.0,0.0177031369988587,,,0.0,0.2040105663076875,0.4882404731557418,0.0,ClCCOCCCl,1,3.031523876,ClCCOCCCl
12375,0.4423397690357575,0.7441064844857003,0.0177200657178487,0.288501394735063,0.4784006722070912,0.047020697610018,0.0661218351775897,0.0323036595632762,0.3490914941637201,0.4564188696854432,0.0484803835295788,1.0,0.6424134830036379,0.3574547940835625,0.2185905046664563,0.9505819749728196,0.0059250464290919,0.395577170526134,0.01607729746233,0.0554423859948921,0.8565613217334228,0.0181055276248427,0.0432447380334852,0.1277152376804604,0.0630450453246703,0.0045344860777466,0.2040193907211809,0.4879281094837159,0.0,CCCCOC(C)COC(=O)COc1cc(Cl)c(Cl)cc1Cl,1,2.868846553,CCCCOC(C)COC(=O)COc1cc(Cl)c(Cl)cc1Cl
8946,0.4414061418024484,0.9349718407267114,0.0147667214315406,0.2657851839547815,0.3662814511731671,0.0244962839219488,0.0075534365484907,0.0172412916764642,0.3417638242922283,0.3131045881827793,0.0769038226553214,1.0,0.4669148854654289,0.3605307267847236,0.1070075998095087,0.9660393308873078,0.0055595223406923,0.5331051494669363,0.013397747885275,0.0280895348853616,0.8546095572875079,0.0,0.0112237556306586,0.0392661070671372,,0.0,0.0348062122740146,0.4880127229851531,0.0,CC(CC=O)CCCC(C)(C)O,3,1.4597940230000002,CC(CC=O)CCCC(C)(C)O
6969,0.5742353312700332,0.736957317298991,0.0310497040717353,0.2887451047621234,0.4036976485205124,0.0363584774466237,0.0109494961740652,0.017292930623546,0.3489148451320967,0.4093172869357435,0.0090066018551187,1.0,0.6876710365231548,0.3572321798413981,0.2507898714905224,0.9499414286110982,0.011983441536997,0.5610598957403667,0.0281711894542123,0.0,0.8558280433048815,0.0366900599449397,0.0308367124416441,0.1086105064064943,0.0586042165137669,0.0163856932829722,0.0348172195189966,0.4879712930058957,0.1784434142584078,O=C1NC(=O)C(c2ccc(O)cc2)N1,2,1.844204039,O=C1NC(=O)C(c2ccc(O)cc2)N1
11920,0.5737014827291287,0.7395991820838359,0.0151744888061917,0.2927923041948558,0.3990859982998707,0.0235816948864559,0.0660854666158309,0.0133465268276579,0.349020267301288,0.4590690109574328,0.0098403691026644,1.0,0.7282539033279496,0.3572701749668058,0.2637548960062393,0.9498926961318024,0.006048062309157,0.4341885589779912,0.0137677125051633,0.0308318529378149,0.8565238750923552,0.0161929921688284,0.0301180576651351,0.1010927870430324,0.0305022958324329,0.0052359735152472,0.2040106015849619,0.4879539893552103,0.0824047444896343,CNC(=O)OCc1ccc(Cl)c(Cl)c1,2,2.097526413,CNC(=O)OCc1ccc(Cl)c(Cl)c1
5518,0.996523008539983,0.9361512470695604,0.0193630119361032,0.2758489308581008,0.4162647643527839,0.045221147885647,0.0660272414023772,0.0153011462240094,0.3531227048010586,0.5009633193561289,0.009205005846731,1.0,0.8604960684658526,0.3573473028281027,0.3297661677409653,0.9505458885410166,0.0119117249191058,0.5728753750080475,0.0175679316104236,0.0265388823119662,0.996616564640429,0.0464824107998805,0.0422186645170519,0.0785322141342744,0.0668855020008918,0.0146011074366958,0.204001784699719,0.4131885614631442,0.1710534352380516,Oc1cc2nc(C(F)(F)F)[nH]c2cc1Cl,1,3.630029486,Oc1cc2nc(C(F)(F)F)[nH]c2cc1Cl
5995,0.4414059148623845,0.7033542444263012,0.0147667214315406,0.2885466534820728,0.238286411496581,0.0244962839219488,0.0059639631101284,0.0177496815095283,0.3417774751983726,0.3232271353332358,0.0287893285198262,1.0,0.5372881108321136,0.3618389069939655,0.1227423945211071,0.9722439576813816,0.0060587090966886,0.5337084132329147,0.013397747885275,0.0280895348853616,0.8546092645872368,0.0,0.0111627725360866,0.0182557251738753,,0.0,0.0348061985979222,0.4880127806868514,0.0,CC(O)CC=O,2,1.606548991,CC(O)CC=O
5410,0.5769652434723997,0.9584050144492976,0.0198301629090045,0.119617012281558,0.4386403502103299,0.0235816948864559,0.1356453066121807,0.0180827387911022,0.3252470221831073,0.4090381601198392,0.0681714385393314,1.0,0.5986063677414382,0.359522320123691,0.1765522120362285,0.8493713682858152,0.0,0.4135744642954018,0.0270792550421148,0.0236892679203112,0.8565477471175418,0.1314387038410822,0.0246253947740558,0.0764424292678187,0.017271424783737,0.1419756824315159,0.1745016976563527,0.487954236926728,0.0627711427122981,CC1(C)C2CCC1(C)C(OC(=O)CSC#N)C2,2,2.403750049,CC1(C)C2CCC1(C)C(OC(=O)CSC#N)C2
12080,0.4410162115089286,0.937864795357303,0.0109622122369801,0.0212421420392441,0.4446832242076941,0.0335766908642588,0.1429070318939137,0.0197440351815832,0.351599753098083,0.4688040942237942,0.0379647779658519,0.8784170546527356,0.655769827324834,0.357216196915686,0.1958683121569062,0.8269887803759278,0.006668792743928,0.4477954992204497,0.034083439593398,0.0730686783416245,0.8541180799371137,0.0144410045370474,0.0392770620327411,0.0755413421975971,0.0239506741958061,0.0052359735152472,0.1748349813345246,0.4882696746522388,0.0,CCOP(=S)(OCC)Oc1ccc(SC)c(C)c1,0,4.340145133,CCOP(=S)(OCC)Oc1ccc(SC)c(C)c1
10422,0.4401181260965385,0.7337381378185738,0.0400443397533601,0.2634508623544722,0.3354471008541629,0.0631704519863696,0.0062378058386327,0.0577419573770603,0.3524257317119132,0.3468107916802949,0.0271121381145933,1.0,0.564484914906153,0.3616062926218135,0.1177333698922715,0.9710706433782812,0.0312919189954356,0.6902229400392511,0.0363319624288356,0.0,0.7119029356467992,0.0,0.0283842858018058,0.042623743686067,0.0345428495674741,0.0,0.0347731980842365,0.4882576604838273,0.0,OC[C@H](O)[C@@H](O)[C@H](O)CO,2,1.580200548,OCC(O)C(O)C(O)CO
10537,0.1395126173210916,0.737314971938981,0.0,0.0558744533057944,0.4268071532616524,0.0,0.1357370535582733,0.0062915580834954,0.3527092065798575,0.2984471148002533,0.0197823962175663,1.0,0.4531511633170412,0.3574703623969351,0.2079878874465746,0.8673317017531311,0.0,0.596331623280743,0.0048813778488173,0.0,0.5756688642172726,0.0103605389184842,0.007439403340788,0.1253737406383087,0.0072535438822354,0.0139625960406593,0.1650529010329308,0.7861379301420539,0.0,CCCP(c1ccccc1)c1ccccc1,2,2.265,CCCP(c1ccccc1)c1ccccc1
5171,0.576543098865659,0.7638146388016709,0.0277202636631762,0.3326570924569695,0.4013580809189805,0.0,0.0082352394783432,0.0092962008399518,0.34175890286966,0.4517671126619386,0.0296226289887773,1.0,0.6493562355770981,0.3596881634762429,0.1795809852633806,0.9620279741139351,0.0056475573249734,0.4796877657395712,0.0251504103733768,0.0838023212225456,0.8559100836126619,0.0176028829360802,0.0319576881449848,0.064841172515822,0.0217606316467063,0.0031415841091483,0.0348155386611944,0.4879707589788792,0.2718361515254061,C=CCn1c(N)cc(=O)n(CC)c1=O,2,1.929,C=CCn1c(N)cc(=O)n(CC)c1=O
8580,0.5732449418554488,0.935418605277826,0.0176092163344484,0.0260122863817579,0.3688458970763796,0.0219008117552745,0.6409743029720527,0.028690268142165,0.3524253981638696,0.3915345863605989,0.0485782431483167,1.0,0.5694839902481408,0.362701472471623,0.1184515064928192,0.4905685577710666,0.0084974401027339,0.4702346866204584,0.0159767245559526,0.0578070073658518,0.8535452131197823,0.0,0.0259461537251852,,,0.0,0.1399236563508733,0.4882797866118564,0.0889431634031198,CCO[Si](C)(CCCN)OCC,2,1.842331067,CCO[Si](C)(CCCN)OCC
2340,0.5760221323573529,0.9392888475648288,0.0244462479463172,0.2405973827205602,0.4985691793462927,0.0475686282528781,0.0114978224622848,0.0492975956232604,0.3526092951164946,0.3923356690953443,0.0539597144001994,1.0,0.5749385615320389,0.3568719785309668,0.1987464147587469,0.9481741285023354,0.0060587090966886,0.2209349567340387,0.0221799177457301,0.1064072200030008,0.9951916409227776,0.1024959385394399,0.0327134389497479,0.2595173812370613,0.1700616527906663,0.0453494905078877,0.0347834035573286,0.4876921762102312,0.0615284833728796,COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)[N@@+](C)([O-])CC[C@]314,2,2.294699018,COc1ccc2c3c1OC1C(O)C=CC4C(C2)[N+](C)([O-])CCC341
4130,0.4434200397974159,0.9401051749746966,0.0208238484530572,0.0317073656985646,0.4375012258847075,0.0428954209705495,0.1359087720678338,0.0210662722512296,0.346773093333778,0.4520011074406406,0.038731355634728,1.0,0.6074971371767502,0.3571333416365494,0.1958250173775216,0.8463583673701568,0.0100431069485116,0.3814334153155162,0.0219033422531922,0.0480280167497522,0.855552917043988,0.0498140970260305,0.0319679183453372,0.0921160064967461,0.0239506741958061,0.0300128662164822,0.174550553109327,0.4879426337407934,0.0,CCS(=O)(=O)Oc1ccc2c(c1)C(C)(C)CO2,2,2.101077654,CCS(=O)(=O)Oc1ccc2c(c1)C(C)(C)CO2
977,0.4426783718828868,0.93731442408374,0.0368415843544013,0.1180015192308769,0.6046410376156934,0.0724315705674597,0.1356453784502153,0.0474439061332434,0.3488704716579824,0.3973313377242089,0.1925493177497946,1.0,0.507025033403025,0.3567215856668084,0.1539508991698371,0.8493938738634869,0.0,0.4106468076706315,0.0425136042815322,0.1065137439189993,0.8568391577602245,0.0264430454816756,0.0434239210277164,0.2542957735119482,0.095032666925237,0.0090689721554932,0.174501708539924,0.4878635274720755,0.0,CC(C)(C)c1cc(CCC(=O)OCCSCCOC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O,3,1.969323382,CC(C)(C)c1cc(CCC(=O)OCCSCCOC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
8956,0.4413990728124639,0.9365461158643298,0.0067578534808685,0.2653071634721542,0.4825974160099125,0.0118621935246749,0.0118495521925416,0.0059087712177403,0.3490911182873435,0.3463565731033732,0.0613907930148442,1.0,0.435373849941746,0.3566856060568765,0.177823339153901,0.9472735127445968,0.0,0.5312958792684543,0.0061313553995079,0.0487619570549006,0.855647280637461,0.019566031193471,0.0059137943837761,0.1656354567509445,0.0635546184823383,0.0115157840980762,0.0348050675155875,0.4880211098557598,0.0,CC(C)(C)C1=CC(=Cc2ccccc2)C=C(C(C)(C)C)C1=O,3,1.67304436,CC(C)(C)C1=CC(=Cc2ccccc2)C=C(C(C)(C)C)C1=O
3385,0.573408227666018,0.771489123677072,0.0476335636097309,0.3124948264618255,0.5648924356667235,0.0474487740986997,0.0127036186694471,0.0234473586190233,0.3489041766113901,0.4013412402573614,9.134120781371808e-05,1.0,0.5735106555744309,0.356165269424848,0.3094887768870545,0.9447144857254772,0.0,0.5302666760534216,0.043217614626174,0.1957943597753844,0.8561819115857269,0.0733581865589514,0.0359053190338939,0.5504120107326944,0.5327162922142157,0.0279626641461042,0.0348343392011738,0.4879715014718417,0.0658696820741548,Nc1ccc(-c2ccc(N)c3c2C(=O)c2ccccc2C3=O)c2c1C(=O)c1ccccc1C2=O,3,1.647819002,Nc1ccc(-c2ccc(N)c3c2C(=O)c2ccccc2C3=O)c2c1C(=O)c1ccccc1C2=O
1648,0.441391944267373,0.9352042704278376,0.0067578534808685,0.2565299678740323,0.3575970951493104,0.0118621935246749,0.008594558301625,0.0064171610508044,0.341829062941308,0.3175891479170014,0.0591645062370716,1.0,0.4381044047802315,0.3595457787554144,0.1178610781917557,0.9612694103228692,0.0,0.5334006908235998,0.0061313553995079,0.0258894014028364,0.8546101464483871,0.0192038120407299,0.0057371335352665,0.0683996072148634,0.0072535438822354,0.0128254634190825,0.0348049528501113,0.4880212538903282,0.0,CC1CC(C=O)CC(C)(C)C1,2,1.571233278,CC1CC(C=O)CC(C)(C)C1
4869,0.5911752484374,0.7399750957639724,0.0449613016884736,0.2908084665497767,0.4434883715189933,0.0118621935246749,0.0660244549808873,0.033859236109984,0.3418237943480115,0.4092604156631038,0.0199652727488814,1.0,0.7471257345784155,0.3594535221694594,0.2098018595945911,0.9612335609635532,0.0059863973747327,0.5308102064840209,0.040793089204576,0.1058037403330056,0.8586174916546341,0.0161929921688284,0.0563176808108038,0.0639732158812538,0.0316580526978606,0.0031415841091483,0.2040017845890314,0.4858762826458047,0.4083513381762497,Cc1ncc(CNC(=O)N(CCCl)N=O)c(N)n1,1,3.382600324,Cc1ncc(CNC(=O)N(CCCl)N=O)c(N)n1
768,0.443093639969595,0.7133371109262437,0.0140659949721886,0.3622358716498124,0.4249563039930407,0.0353011962482369,0.010887911253372,0.0062849424495313,0.3491634265176125,0.551106738491096,9.134120781371808e-05,1.0,0.5415323110825957,0.3574630290572607,0.263162094671738,0.9510649516816247,0.0061097272435814,0.4687294949223663,0.0127619834413893,0.0,0.8575228863739611,0.0126890169052664,0.0193151446763187,0.1181086557351238,0.017271424783737,0.0139625960406593,0.034871979168069,0.4878959797701137,0.0,O=C(Oc1ccccc1)Oc1ccccc1,2,2.154768756,O=C(Oc1ccccc1)Oc1ccccc1
5203,0.4403899584398716,0.937640514782228,0.00730814149132,0.0189488991879474,0.4680430763882931,0.0223844605761725,0.1438556137159911,0.0134201716986649,0.3504132824547758,0.3778495757719748,0.1167534800811477,0.8919104364411112,0.5405941123281817,0.3607711898542429,0.1242240597326319,0.8229803203179141,0.0056513233957859,0.5307974928363655,0.0356171764156534,0.0,0.8535572910064058,0.0,0.032010401870331,0.081180010632496,0.0024178479607451,0.0,0.1749311180700973,0.4882729679021078,0.0,CCCCC(CC)COP(=S)(S)OCC(CC)CCCC,2,2.349,CCCCC(CC)COP(=S)(S)OCC(CC)CCCC
7237,0.6044513601526711,0.7577275237770618,0.0304994160612838,0.3330218736186588,0.4662104103349063,0.0118621935246749,0.0107064510222998,0.0393763718830209,0.3491348781323147,0.402346165589874,0.0307410671113289,1.0,0.6045823024573602,0.3574215845662379,0.1849637181217066,0.951000457781583,0.0,0.5046606943604712,0.0276719168118388,0.0821443723099485,0.8556569333600536,0.0387542832944409,0.0397107162117298,0.1211171138837392,0.0517037519942984,0.0157798237853486,0.0348051611711658,0.488020620588609,0.3183779648925982,CCN(CC)C(=O)c1nnn(-c2ccc(N)cc2)c1C,1,2.742976241,CCN(CC)C(=O)c1nnn(-c2ccc(N)cc2)c1C
8561,0.5758833521817948,0.7676035170225883,0.0181119974662998,0.1126129403195232,0.4307285084107457,0.0,0.1358737531004644,0.0101390340728975,0.3490877756003864,0.4338873207517181,0.0466657155796716,1.0,0.7255959758462498,0.3576247253734768,0.2613018449436021,0.8450094726579084,0.0,0.5307370180848667,0.0265763905102278,0.0213363342394311,0.8556680207202134,0.0593749999508452,0.0322479555383756,0.1276184761829021,0.1130576619767681,0.0559884685723128,0.2040017859009655,0.488019913861022,0.1598023824062989,O=c1[nH]c(CCl)nc2sc3c(c12)CCCC3,3,1.451858045,O=c1[nH]c(CCl)nc2sc3c(c12)CCCC3
2314,0.5758827712868759,0.9361497275205014,0.0261208654169718,0.26904629703797,0.3729507836206603,0.0126340903972739,0.0082073406884054,0.0153011462240094,0.3490000410909533,0.421910704454764,0.0390059038209979,1.0,0.6335518595653682,0.3596164348557712,0.1703984939280895,0.9617940832342778,0.0055595223406923,0.5312571735356761,0.0236992870099315,0.0514484341479737,0.8556805532612793,0.0149541498338411,0.0246871121814641,0.0268512759476997,0.0217606316467063,0.0035123978125444,0.0348066551789915,0.4880113756590289,0.2078375839379541,Cc1cc(=O)nc(C(C)(C)O)[nH]1,2,1.526845659,Cc1cc(=O)nc(C(C)(C)O)[nH]1
12659,0.4426730762099378,0.9404301904352932,0.0244779191987173,0.0290097629928292,0.4216977253729101,0.0572605691101522,0.135785673631342,0.0361577365911837,0.3489704833002053,0.49285728667497,0.0143124429846181,0.8226469965412577,0.8175179519330862,0.3638772724378368,0.2785978252242241,0.8682940287308706,0.0288670310966485,0.433962957700265,0.0257322964745604,0.0622072743309023,0.8566209055082978,0.0,0.0601904545359858,0.0149057371868254,0.0072535438822354,0.0,0.2040351392065039,0.4878959129772886,0.0,COP(=O)(OC)C(OC(=O)CCl)C(Cl)(Cl)Cl,1,2.987082689,COP(=O)(OC)C(OC(=O)CCl)C(Cl)(Cl)Cl
7157,0.5760724730367139,0.7127124268866332,0.0237217680476652,0.1177235005825155,0.3861621667186128,0.0355504021401366,0.1356452304576392,0.03061911245006,0.3490253287283913,0.4818499475618497,0.0278036837243573,1.0,0.7274672388375905,0.3624901358975235,0.1824999920628621,0.8493753797987126,0.006048062309157,0.5160735157543317,0.0306100824338643,0.0308318529378149,0.8568553811876515,0.0176865462444915,0.0385186311700538,0.0338304877830428,0.0140064392381388,0.0256424817916415,0.1745016960265195,0.4876695558158973,0.1853842424544575,CCC1OCC(=NOC(=O)NC)S1,1,3.532012941,CCC1OCC(=NOC(=O)NC)S1
871,0.5751290456646772,0.7098932753915289,0.0154041053860923,0.1140958839804016,0.2469459154093756,0.0,0.1358730803799162,0.0051008047451051,0.3548215227624614,0.3343878600276664,9.134120781371808e-05,1.0,0.7195255179302908,0.3622475351617447,0.2553526073497897,0.8451126798070555,0.0,0.5775738524496752,0.0241195380830085,0.0506461530404891,0.7151594850697983,0.0,0.0186789336618117,0.0129087470659252,,0.0114714432192021,0.1745125450761291,0.5353846843644228,0.3831942832419412,Nc1nccs1,1,2.31939237,Nc1nccs1
8930,0.4541054099272557,0.7306551307547584,0.0208238484530572,0.3501390970871872,0.4454851997805871,0.0479091249238263,0.0111370535224748,0.012131138249959,0.3488850208571756,0.4606011137805941,9.134120781371808e-05,1.0,0.5578543145596327,0.3572669075912999,0.2750504008254621,0.9501160910291244,0.0118500928581839,0.5450212581042166,0.0188933388408972,0.0,0.8676792019626981,0.0103605389184842,0.0250462257095831,0.1424362200365219,0.0349164124699611,0.0139625960406593,0.035605984298745,0.4829823866637154,0.0,O=C(OOC(=O)c1ccccc1)c1ccccc1,3,1.497173551,O=C(OOC(=O)c1ccccc1)c1ccccc1
5095,0.5744089420832268,0.9608413464033384,0.0722421267245986,0.0293733347284904,0.5903516543311357,0.1035764929175121,0.1359694291460544,0.0941133195631548,0.3466407824259618,0.466606821029339,0.1159616838698348,1.0,0.70820584393422,0.3572443390268852,0.2199799643962675,0.8451013799175805,0.0900270160555406,0.4441192448081797,0.0776422837233526,0.0207670701090875,0.8573634629713777,0.2818371988736016,0.0958985990645361,0.1624020560436923,0.1936003775848891,0.3048081509653307,0.1745511715866486,0.4878657569584042,0.1291083747921541,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C,3,1.774274569,CC1(C)SC2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)OCOC(=O)C1N2C(=O)CC2S(=O)(=O)C1(C)C
3707,0.4413983148519451,0.9405103018245988,0.0067578534808685,0.2474329406061367,0.4176879051139016,0.0118621935246749,0.0109892767826086,0.0059087712177403,0.3491080788048913,0.3194411630967352,0.079597656839415,1.0,0.4353841900332044,0.3577851415193396,0.1384816469775591,0.952615529226189,0.0,0.5250838448336697,0.0061313553995079,0.0524705134128119,0.8556420744416458,0.0894345564941895,0.0058898544870832,0.0676609755660857,0.0512502846513989,0.0583694676332185,0.034805047410025,0.4880211676709339,0.0,CC1C(C)(C)C2=C(C(=O)CCC2)C1(C)C,2,1.852012545,CC1C(C)(C)C2=C(C(=O)CCC2)C1(C)C
4519,0.4423447444168311,0.7523595645353651,0.0251786456580692,0.2869275324203679,0.4767518493071691,0.0480779788084048,0.0116474169247389,0.0171051647851753,0.3472604940150265,0.4057871128770336,0.0287893285198262,1.0,0.5426061233686406,0.3568373711871573,0.2525326953386321,0.9479876216012564,0.0117990747112911,0.3862074627090829,0.0228444173057236,0.048677497658882,0.85585575071818,0.0233664215429129,0.0241254789376511,0.258940341668017,0.1451061802539817,0.0112819549522427,0.0348457244156248,0.487909386413037,0.0,CC(C(=O)O)c1ccc2c(c1)OCc1ccccc1C2=O,0,3.919224269,CC(C(=O)O)c1ccc2c(c1)OCc1ccccc1C2=O
9192,0.573245715137231,0.9367874698263576,0.0103010748431283,0.2459051959328082,0.395021060106872,0.0,0.0091704274241973,0.006170181927118,0.3530665972219288,0.2478893935415776,0.0760700554077758,1.0,0.432267262921534,0.3590657521142302,0.122671237913373,0.9589600369981982,0.0,0.6655803479699582,0.0093460965140712,0.0264315859727644,0.571893659774709,0.0546285397726041,0.0057086182955872,0.1582299220506202,0.0355349626767267,0.0532859597722255,0.0174249027570857,0.5357766066366378,0.0826570302606792,CC(N)C12CC3CC(CC(C3)C1)C2,2,2.44741727,CC(N)C12CC3CC(CC(C3)C1)C2
6669,0.5751932064840222,0.7732243816586453,0.0342960074427443,0.2981302176616036,0.5671454881763963,0.0590255832975868,0.0660277315687883,0.0298438167557284,0.3471882566977238,0.4087520382282532,0.029998971518738,1.0,0.6297364883603664,0.3566199817788855,0.2561812684914786,0.9469823882730308,0.0059250464290919,0.3751349317022676,0.0311165388552647,0.1499551256492693,0.8567700355066121,0.0761989335765154,0.0505339029887811,0.4016132697930404,0.2047033491878254,0.0377800004231089,0.2040017921409149,0.4878991551742294,0.0757000155772305,COc1ccc2c(c1)c(CC(=O)Oc1ccc(NC(C)=O)cc1)c(C)n2C(=O)c1ccc(Cl)cc1,2,2.743107452,COc1ccc2c(c1)c(CC(=O)Oc1ccc(NC(C)=O)cc1)c(C)n2C(=O)c1ccc(Cl)cc1
6316,0.5737014314040734,0.7539363421612012,0.0151744888061917,0.3236621880655975,0.4156048958562675,0.0235816948864559,0.0123755161841753,0.0133465268276579,0.3490400936166744,0.4637525117130253,9.134120781371808e-05,1.0,0.5865944268065878,0.3559627643278035,0.237443226568653,0.9437468812903042,0.006048062309157,0.4623186387184583,0.0137677125051633,0.0543952754805582,0.8566164963150982,0.0220989586662641,0.0186088839949242,0.1438053143118113,0.0456588129002588,0.0112819549522427,0.0348394283248235,0.4879539845528052,0.0771503875019593,CNC(=O)Oc1cccc2ccccc12,2,2.6012514,CNC(=O)Oc1cccc2ccccc12
8872,0.5732470566805421,0.7539337433380175,0.0103010748431283,0.2689406646369717,0.4036143672463086,0.0,0.1358647384298438,0.0051053775652551,0.3473645185385058,0.3264815633058569,0.0095658209163945,1.0,0.5459159918049229,0.3558657877280476,0.2537334312247003,0.8452672543232914,0.0,0.5586577497713447,0.0208724699628239,0.0280895348853616,0.6021979886412906,0.0220989586662641,0.0113141141041422,0.1743745317622715,0.0456588129002588,0.0112819549522427,0.1745121562630702,0.5357765420716183,0.076059710479598,NC(=S)Cc1cccc2ccccc12,1,3.52567958,NC(=S)Cc1cccc2ccccc12
11235,0.4422620600079583,0.7107712241832449,0.0104119242265286,0.3425097839402109,0.3705206325033745,0.0235816948864559,0.0111529399361375,0.013284044807376,0.3417848637003043,0.4765928564822768,9.134120781371808e-05,1.0,0.5255214080838099,0.3570792344407969,0.22026293573083,0.94922753693281,0.0,0.4160289733124487,0.0094466694204486,0.0,0.8552744395265707,0.0063445084526332,0.0120892594540741,0.0604077958512095,,0.0069812980203296,0.0348391616581281,0.4879544189383145,0.0,O=COCC=Cc1ccccc1,2,1.74762072,O=COCC=Cc1ccccc1
11341,0.5815755884281104,0.9409837675302334,0.0386032977691561,0.0322160587985147,0.3870313751630202,0.0442713023686824,0.1359165702741179,0.0181512086878355,0.3455648521712612,0.4591948271168289,0.0073150520623366,1.0,0.7865008481457129,0.3574491623302191,0.2909701276997292,0.8461938028658865,0.0197891009340801,0.5244609089733459,0.0380345180582245,0.0530777646239325,0.9952011310078333,0.0078926759647591,0.0419390454247244,0.0659836393778577,0.0072535438822354,0.0060459814369954,0.1745516892477532,0.4852850496965051,0.0968729516542913,O=[N+]([O-])c1cccc(S(=O)(=O)O)c1,3,1.341728536,O=[N+]([O-])c1cccc(S(=O)(=O)O)c1
6172,0.1350886568639551,0.7264543793561103,0.0,0.2674540095422601,0.3275957184952852,0.0,0.0099560350542388,6.257541731269304e-05,0.3418461718593535,0.2595694688814123,0.0190403006249754,1.0,0.3839263861580276,0.3587310598776047,0.1624618733913121,0.957307571854762,0.0,0.6438945273796958,0.0,0.0,0.4621629678569376,0.0567377275546024,0.0,0.1267497714227827,0.0274166778706938,0.0681139441826013,0.0024623965980321,0.7881902079644363,0.0,C=CC1CC2C=CC1C2,3,1.292001051,C=CC1CC2C=CC1C2
11577,0.139199059072157,0.7098695985555943,0.0,0.358224798590529,0.273497521298272,0.0,0.0109445982242299,6.257541731269304e-05,0.3548210810227134,0.2814574394678755,0.0103079165089854,1.0,0.3884324807853112,0.3572299951528146,0.1895388522898642,0.9499658551468808,0.0,0.599264975714431,0.0,0.0,0.5751773253521032,0.0089724899003046,0.0,0.0392661070671372,,0.0069812980203296,0.00270689499257,0.785787162668024,0.0,Cc1ccccc1,2,1.3538992159999998,Cc1ccccc1
12138,0.4399162381974417,0.7123225915191475,0.00365407074566,0.2699871200708473,0.3986014266183528,0.011719501361781,0.13586470721097,0.011846977503738,0.3491296133322083,0.3413051049262357,0.0103079165089854,1.0,0.623319485460495,0.3570770342246185,0.2555931661242954,0.8452627188586989,0.0,0.3909089324620093,0.0148416874696934,0.0219728006738215,0.8535971101556895,0.0125062767852494,0.0180173781029163,0.1176549097924945,0.011514283189158,0.0060459814369954,0.2040017860208064,0.4882403836059917,0.0,CCOC(=S)C=Cc1ccc(Cl)cc1,2,2.377781552,CCOC(=S)C=Cc1ccc(Cl)cc1
9051,0.5732454803007301,0.7037156571316141,0.0103010748431283,0.2831619328579023,0.3131462271604935,0.0,0.0072467021155747,0.006170181927118,0.3524212595796746,0.2084649698298877,0.0680797668843766,1.0,0.416060281409977,0.3607499437704228,0.077880862143254,0.96719584367497,0.0,0.7159904809456201,0.0093460965140712,0.0264315859727644,0.4430052109566327,0.0,0.0056069360315997,0.042623743686067,0.0036267719411177,0.0,0.0174248729604206,0.5357766467652101,0.1172668439205812,CC(C)CCCC(C)N,2,2.380638196,CC(C)CCCC(C)N
8933,0.4414132314827803,0.9349755258443052,0.0147667214315406,0.266181706283783,0.2941765895923176,0.0244962839219488,0.0071735125363968,0.0167329018434002,0.3472866128132082,0.3014800063034982,0.0484803835295788,1.0,0.5048191033865701,0.3607507179945756,0.1143505040082547,0.9669267712825472,0.0055595223406923,0.5199212232974592,0.013397747885275,0.0280895348853616,0.8556367089613424,0.0,0.0111092171495135,0.0129087470659252,,0.0,0.034806306576406,0.4880126849230571,0.0,CC(=O)CC(C)(C)O,2,1.553039634,CC(=O)CC(C)(C)O
12694,0.6090093990972643,0.7465008149875481,0.0253013717611195,0.2781648784543866,0.5116531503109937,0.0118621935246749,0.0107041489211335,0.0441381150522581,0.3491565782376533,0.3355184823721733,0.1044934945335184,1.0,0.5600458716312466,0.3574508640276369,0.1673407810143661,0.9510919509324112,0.0,0.4964128822826926,0.0229557658806414,0.1112423751987775,0.8556523079789633,0.0282298252829928,0.0409002301134349,0.1808659010084986,0.0191493215295859,0.0344503168306948,0.0348051746858204,0.4880205933996145,0.2534866490602685,CCN(C(=O)CCCCc1nnnn1-c1ccccc1)C1CCCCC1,2,2.851852497,CCN(C(=O)CCCCc1nnnn1-c1ccccc1)C1CCCCC1
6315,0.5736073020421382,0.7399632042655923,0.0231833567568637,0.2927477155427768,0.478054630149476,0.0362157852837298,0.0109519342893844,0.0183833551606811,0.3490891363049596,0.383204180826612,0.0680797668843766,1.0,0.5322372747111155,0.357248596681756,0.1551293308020883,0.949985749451534,0.0,0.3803564902978662,0.0210341049909304,0.0567212543406513,0.8556563330263115,0.0144410045370474,0.0246721357076549,0.155386737921732,0.0305153670809316,0.0052359735152472,0.034808813132821,0.4880043514533881,0.0570051740208541,COc1cc(CNC(=O)CCCCC=CC(C)C)ccc1O,1,3.295544705,COc1cc(CNC(=O)CCCCC=CC(C)C)ccc1O
4650,0.4403391096382771,0.9356462850012136,0.0146162829826401,0.2541661762031767,0.5085433118919807,0.0460615027472286,0.3192311420095881,0.0411695206227256,0.3544952101657636,0.5005924160160404,0.0205244918101572,1.0,0.599013303078947,0.3269200773472633,0.2305325144008388,0.5149140124465629,0.0,0.4632768699862531,0.0132612560837628,0.1156140147317037,0.8543051429701205,0.0483823463821423,0.0424901356496207,0.1439556436704544,0.0123601527643702,0.0225639099044855,0.0347926025369765,0.4882096968899213,0.0,Cc1ccc(B2OCC3(CO2)COB(c2ccc(C)cc2)OC3)cc1,2,2.473267297,Cc1ccc(B2OCC3(CO2)COB(c2ccc(C)cc2)OC3)cc1
18,0.1225552121648771,0.9347464148574588,0.0,0.248302214943769,0.2082782778593159,0.0,0.1355731030943402,0.0048612694010388,0.3523515223384208,0.2092608706464898,0.0377457108392592,1.0,0.4516183269953444,0.3611216462500466,0.1069264756462154,0.8507250599628294,0.0,0.6992835014892025,0.0139365313122968,0.0207670701090875,0.5705615452526233,0.0,0.0053992771778697,,,0.0,0.174498261693917,0.7919545856068184,0.0,CC(C)(C)S,2,1.280393888,CC(C)(C)S
6543,0.4424360127688367,0.746343547061132,0.0324867871493893,0.333372183499188,0.5532440070309479,0.0715169815319668,0.0115305842817243,0.0371415592072037,0.3472034522001603,0.4589518176233008,0.0409576424125007,1.0,0.5286706772879272,0.3570144725654253,0.2036746680575558,0.9488545466546116,0.0124829422817768,0.3837612450703817,0.029475045347605,0.0265388823119662,0.8559239359535158,0.0222733964948232,0.0373928077612817,0.3366537988979812,0.0920145684097028,0.0112819549522427,0.0348528533230667,0.4879031389242008,0.0,CC(C)=CCOc1ccc(C=CC(=O)c2ccc(OCC=C(C)C)cc2OCC(=O)O)cc1,3,1.653724679,CC(C)=CCOc1ccc(C=CC(=O)c2ccc(OCC=C(C)C)cc2OCC(=O)O)cc1
12924,0.3457094881185514,0.7114332986734179,0.0,0.0921744321034414,0.3388082184791351,0.0,0.6409410275379606,0.0141938838156002,0.3530590544036404,0.293998737026926,0.0066717852916238,1.0,0.6366369141716723,0.3574727113051539,0.3104914631672709,0.4912708085609444,0.0094490188034439,0.5965625996618567,0.0,0.0,0.5749943230973551,0.0063445084526332,0.017814964893893,0.0521474068576111,0.0072535438822354,0.0069812980203296,0.2040149830057266,0.7861763460333937,0.0,ClC(Cl)[SiH2]c1ccccc1,1,2.9803056810000004,ClC(Cl)[SiH2]c1ccccc1
692,0.444064861487049,0.9398507313272833,0.0288327164037292,0.0333531333591088,0.4866015750659819,0.0541594070442354,0.1358613461338819,0.0265319034814013,0.3457650314157341,0.5126116253083229,0.0861037541776324,1.0,0.5622987709724838,0.3572358670073492,0.1547066449406971,0.8474999660991694,0.010321898159035,0.3828096437152632,0.0291697347389594,0.0,0.8554937673100357,0.0103605389184842,0.0369275342538876,0.1062504514789788,0.0048356959214902,0.0060459814369954,0.1745527700496056,0.4879139363890763,0.0,CCCCCCCCCc1ccc(OCCOS(=O)(=O)O)cc1,3,1.537155187,CCCCCCCCCc1ccc(OCCOS(=O)(=O)O)cc1
7743,0.574122446819288,0.7482346839015469,0.0379817494408044,0.2636559300885358,0.5117267079624551,0.0599401723330797,0.0078269995589036,0.0593271996450157,0.3472075281231936,0.4229092597912987,0.1327234676606154,1.0,0.574060668213073,0.3603137661774082,0.1443621346521756,0.9650456227445732,0.0239161789158849,0.4114426570658723,0.0344605879923133,0.0264315859727644,0.8566566261700491,0.0476176106483401,0.0437079300991274,0.2065476737877801,0.1357378882477434,0.0501168143057565,0.0348632992823174,0.4878636102392072,0.1025241627220594,CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC,2,2.089285594,CCCC(NC(C)C(=O)N1C(C(=O)O)CC2CCCCC21)C(=O)OCC
1001,0.4422524102135479,0.9349714141957252,0.0147667214315406,0.0239805203358551,0.3146214529045054,0.0244962839219488,0.6409918246111483,0.0194207257103096,0.3472793136413466,0.392749504869036,0.0474664597681428,1.0,0.5629929511827954,0.3626300095854191,0.1493080541243784,0.4899022764102055,0.0139390557543935,0.5802350457698044,0.013397747885275,0.0634107649341774,0.8556535927226543,0.0,0.0181459563986448,0.0182557251738753,,0.0,0.1399223535473667,0.4879530674308201,0.0,C[Si](C)(C)CCC(=O)O,2,1.688010253,C[Si](C)(C)CCC(=O)O
5064,0.9969800882881634,0.9365030961685424,0.0178744630732991,0.26962186307237,0.5266088882305747,0.07780820537402,0.0113789060077083,0.0229865197488916,0.3524263306286497,0.4838090578218167,0.0646643025609559,1.0,0.6845268613757659,0.3569614617239618,0.2292422103893681,0.9486971302152246,0.0354906758054016,0.5444060053920852,0.0162173811533557,0.0507703348022055,0.9970779008951044,0.0229708013364256,0.0532981751155022,0.2588317125527891,0.1017515693744008,0.0258096696278844,0.0609033638862324,0.4130334295500408,0.0913991899404912,O[C@H](c1cc(-c2ccc(C(F)(F)F)cc2)nc(C(F)(F)F)c1)[C@H]1CCCCN1,2,2.892431984,OC(c1cc(-c2ccc(C(F)(F)F)cc2)nc(C(F)(F)F)c1)C1CCCCN1
4914,0.5734284066795976,0.7391188472026822,0.0206021496862566,0.340697773507679,0.2991212361387174,0.0,0.0106920306764458,6.257541731269304e-05,0.3543465752026088,0.3226683361671911,9.134120781371808e-05,1.0,0.5477532620785761,0.357417334428036,0.1837366804905151,0.950986062509706,0.0,0.6265887321967913,0.0186921930281424,0.0,0.5939691564370185,0.0146520146520146,0.0115931275885542,0.0554854058182344,0.0145070877644708,0.0060459814369954,0.0174389668359704,0.5357215806022936,0.2727738751242364,Nc1ccccc1N,2,2.326432253,Nc1ccccc1N
5626,0.5742291877377668,0.7083414830925978,0.0085908272135236,0.2828808945655723,0.3398685754105545,0.023439002723562,0.00507892383253,0.0450882899293757,0.3529507219722931,0.3178746683228804,0.0285963292997751,1.0,0.5586734938771327,0.3626534033476918,0.1104729819826971,0.976381202414614,0.0,0.5165397487148111,0.0077944002442484,0.0286317194552897,0.8540535562305825,0.0115556796277628,0.0198091885579359,0.0329918196889288,0.0072535438822354,0.0145962903830505,0.0347840398330421,0.488202564183785,0.1247133310164197,CC1OCC(CN(C)C)O1,2,2.402304754,CC1OCC(CN(C)C)O1
7194,0.995655759043989,0.7568531284817119,0.0080405392030721,0.3228861306934952,0.4271406126159399,0.0227245460207992,0.0123789374325719,0.0199056853754759,0.3490222900688919,0.4031425026392743,9.134120781371808e-05,1.0,0.6051309501630319,0.3559564888269736,0.2333377223815947,0.9437605767225996,0.012488484332974,0.5108272817086066,0.0072951276018749,0.0543952754805582,0.9949611887404352,0.0213227993373366,0.0184209584879413,0.1622680639081776,0.0456588129002588,0.0112819549522427,0.0608287522165355,0.4132596573540639,0.0827099991675403,CN(C(=O)CF)c1cccc2ccccc12,1,3.510870989,CN(C(=O)CF)c1cccc2ccccc12
8652,0.4406885628102619,0.7133461774196604,0.00730814149132,0.2984517450546559,0.4190180240795471,0.023439002723562,0.0098181598643694,0.0197786656221725,0.3523924403788972,0.3296203454651625,0.0794046576193639,1.0,0.4542859076838868,0.3583742100832804,0.1153758234780538,0.9555540179675078,0.0,0.51297036174483,0.0066306280418814,0.0578070073658518,0.8539797185879436,0.0,0.0129564006183176,0.087375733608954,0.011975337097903,0.0,0.0347835165005396,0.488201039169247,0.0,CCOC(C=C(C)CCC=C(C)C)OCC,3,1.4797384219999998,CCOC(C=C(C)CCC=C(C)C)OCC
5909,0.995808868397895,0.7562472400589424,0.0230408361210633,0.2981355611034679,0.4729228707571641,0.0454490920415985,0.0660273895910001,0.0121308184724342,0.348916491147708,0.4187326115888647,9.134120781371808e-05,1.0,0.7712395800272376,0.3572474462804751,0.3011005304653805,0.9500213460507796,0.0289201598638067,0.5637489070913286,0.0209047969684452,0.0468537340731906,0.9953491423704804,0.0279231096251504,0.0426526305641033,0.1652924393970138,0.0924424681570674,0.0112819549522427,0.2040017868955789,0.4132079116402033,0.1193404461744788,O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Cl)cc1,2,1.916212187,O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Cl)cc1
470,0.5741340527051826,0.9363810937482374,0.044739602921673,0.1159543408997789,0.551177585454905,0.0718023658577546,0.1356455334189947,0.0566357297218505,0.3471815278106075,0.438600683905359,0.0620216568005238,1.0,0.6574433219070563,0.3572139705727803,0.2427882209934359,0.8493471842405124,0.051490827283814,0.444960884773171,0.049679423860922,0.0207670701090875,0.8568300588715441,0.1413047365291606,0.0569062756884355,0.2358380471652174,0.1933743469864145,0.1497342014535819,0.1745017046259412,0.4878635999817245,0.0836024114817583,CC1(C)SC2C(NC(=O)C(C(=O)Oc3ccccc3)c3ccccc3)C(=O)N2C1C(=O)O,3,1.65753771,CC1(C)SC2C(NC(=O)C(C(=O)Oc3ccccc3)c3ccccc3)C(=O)N2C1C(=O)O
6944,0.5755721263543323,0.7399238817655132,0.0096557730754765,0.2980368991473096,0.3725031251828763,0.0,0.0660272361998773,0.0135944921683654,0.3525147803429863,0.3193220378049708,0.0103079165089854,1.0,0.6007696603693202,0.3572030383665397,0.2120158345900468,0.9497486366450006,0.0,0.5333105018170652,0.0087606185233742,0.0776855870110055,0.7136962451166754,0.0161929921688284,0.0186321341072289,0.0845022870026614,0.0239506741958061,0.0052359735152472,0.2040017829937134,0.5352838134598913,0.2007128269391575,C/N=C/Nc1ccc(Cl)cc1C,1,2.840025261,CN=CNc1ccc(Cl)cc1C
11125,0.5741061680285344,0.936370934602353,0.0268690987549238,0.2687769864800122,0.5355440764358251,0.0471633897729119,0.0660276126044322,0.0492103875415155,0.3488884104099654,0.4202964282749178,0.0492224791221697,1.0,0.6086485285939545,0.357246410181614,0.1939074966939805,0.9500536826009888,0.0055595223406923,0.3956035297568698,0.024378154127979,0.0535126528546587,0.8566168769516623,0.021916218546247,0.0446203254484538,0.1916633754725686,0.052802866213657,0.012091962873991,0.2040017901432376,0.4879098149753983,0.085973715542809,CCN(CC)CCOC(=O)c1ccc(NC(=O)C(C)(C)Oc2ccccc2Cl)cc1,2,2.034375746,CCN(CC)CCOC(=O)c1ccc(NC(=O)C(C)(C)Oc2ccccc2Cl)cc1
494,0.5737752330665435,0.93934173407166,0.0199370533858548,0.2537879502220032,0.5133801262040334,0.0235816948864559,0.0080702726923163,0.0286818091564964,0.3491190187109096,0.3749183870328687,0.1971847586841336,1.0,0.4956374152385898,0.3601876445692344,0.1222709053388076,0.9644871467779152,0.0112420605614499,0.5290573110348205,0.018088755589878,0.1046419747512018,0.8556830937024414,0.0683404421613499,0.0262219896526367,0.0385260323674822,,0.024776892701235,0.0348073389801868,0.4880087082474231,0.096635647477024,CC1(C)CC2(CC(C)(C)N1)OC1(CCCCCCCCCCC1)NC2=O,2,2.122295103,CC1(C)CC2(CC(C)(C)N1)OC1(CCCCCCCCCCC1)NC2=O
12942,0.442603452863797,0.9377051965300436,0.0208238484530572,0.2426434730565339,0.5297613271642555,0.0471633897729119,0.0101891150381532,0.0244719548651831,0.3488291573588318,0.3937313610344512,0.1434997288016574,1.0,0.4861511203933007,0.358181638079016,0.1514307683149456,0.954607501092036,0.0,0.4123868135038807,0.0188933388408972,0.0798683376910345,0.8568670693220226,0.0765100560039461,0.0249047802455736,0.359481723883956,0.1415309515882005,0.080255980609536,0.0348578700035869,0.4878635211786586,0.0,CCC(=O)O[C@@H]1C=C2CCC3C(CCC4(C)C3CC[C@@H]4OC(=O)CC)C2CC1,2,2.045376633,CCC(=O)OC1C=C2CCC3C(CCC4(C)C(OC(=O)CC)CCC34)C2CC1
7796,0.5732457691069717,0.7353239364942485,0.0183099427938003,0.2730332802052992,0.3566592993364288,0.0126340903972739,0.0109483327338206,0.0113322940782298,0.35288485871014,0.3070542821132908,0.0282301094585504,1.0,0.5423743605900272,0.357243086838189,0.162199405706802,0.9500230392506708,0.0060587090966886,0.6104610690302641,0.0166124889998383,0.0264315859727644,0.711307297267206,0.0051802694592421,0.0114112463458498,0.0759714242132235,0.0345428495674741,0.0069812980203296,0.0347353390876785,0.4883122215209734,0.0960843627399457,C[C@H](N)[C@H](O)c1ccccc1,2,1.993,CC(N)C(O)c1ccccc1
5830,0.5761111426003505,0.9349716770712212,0.0091292385043251,0.2659811841766979,0.3654144467874625,0.0114955351320421,0.0068152456392975,0.0256242585493123,0.3524241177142473,0.3491617097630646,0.0671547947604707,1.0,0.4705552488144207,0.3611718783409232,0.0868531686188245,0.9692528576853786,0.0,0.2197328130850785,0.0082828972180815,0.0,0.9951905718864756,0.0,0.0125566140595185,,,0.0,0.0347619034604081,0.487701255527868,0.1095921980424349,CCCCCCCC[N+](C)(C)[O-],3,1.442849064,CCCCCCCC[N+](C)(C)[O-]
917,0.6024050459137167,0.7460360340060167,0.0348740077990459,0.3351939743785702,0.4558292544329755,0.0248148841216949,0.0110920112422095,0.0102015890562109,0.3473374885173633,0.4519414611729984,0.0103079165089854,1.0,0.6694421739887615,0.3571958989522208,0.2566013770934198,0.949797009797444,0.0048868076169572,0.5251439744954971,0.0316409547242326,0.0265388823119662,0.9952012904243452,0.025602933929826,0.0375866605191659,0.1429586125963671,0.0498921091462216,0.0112819549522427,0.0349594193063469,0.4852872973848275,0.2013539877626646,Cc1ccc(O)c(N=Nc2ccccc2[N+](=O)[O-])c1,2,1.970863105,Cc1ccc(O)c(N=Nc2ccccc2[N+](=O)[O-])c1
8092,0.5771404301667611,0.9354342695307308,0.0188364773649517,0.2176694599337272,0.3353426763023782,0.0,0.2092171538799602,0.0098220115260808,0.3251405894056229,0.3281102264338144,0.0254211194294323,1.0,0.7058237977752084,0.3608961877310714,0.3077699619017381,0.9671808655564728,0.0042921966811257,0.5004922692186635,0.017090210305131,0.0514073823316529,0.7232867822076824,0.0,0.0226892464604919,,,0.0,0.5909052763481417,0.5348319087633937,0.2129546386195822,N#CCCC(Br)(C#N)CBr,2,2.616904,N#CCCC(Br)(C#N)CBr
12721,0.5818334030515502,0.7696706341206485,0.0341574457134939,0.2849817278117281,0.4737094413337332,0.0243615874488421,0.011560102013727,0.0100163783928855,0.3468509650771322,0.4665415697555509,0.0875879453628142,1.0,0.6037230316772748,0.3567432698051821,0.1681278783661309,0.94765584003394,0.0097736152339144,0.5245546311359608,0.030990822722293,0.048677497658882,0.9953575518759148,0.0115117099094269,0.0362668867996086,0.0535255852675261,0.1900634588049392,0.0039269801364354,0.0349775651579505,0.4852275402289654,0.120754802987424,CC(C)c1cc(C(C)C)c([N+](=O)[O-])c(C(C)C)c1[N+](=O)[O-],2,2.029374925,CC(C)c1cc(C(C)C)c([N+](=O)[O-])c(C(C)C)c1[N+](=O)[O-]
5770,0.5740475688198432,0.7516210257701551,0.0129456244185355,0.2854717859784232,0.5099865158381891,0.0243535917590549,0.0116478648481763,0.019027871885034,0.3526820610231023,0.3484604622692042,0.0184810815636996,1.0,0.5230024080738916,0.3568915580634725,0.2269162623327591,0.9483005636271415,0.0,0.3750938109891133,0.0117454787090749,0.0535126528546587,0.8535882899576244,0.0411953956780074,0.0198281740053058,0.3704602741123936,0.1014178258656448,0.0252880485976612,0.0347607584812903,0.4881987143553662,0.0575708493094821,COc1ccc2c(c1)CCN(c1ccccc1)C2c1ccc(O)cc1,2,2.520372161,COc1ccc2c(c1)CCN(c1ccccc1)C2c1ccc(O)cc1
11301,0.4422717504276239,0.936117556703506,0.0104119242265286,0.2533780788578435,0.3998454942096011,0.0235816948864559,0.0085250087197432,0.0122672651412479,0.347279578952967,0.3916415368212727,0.0878624935490841,1.0,0.4653488765389402,0.3595992979808875,0.1188102230335739,0.9615481415362732,0.0,0.4115721410137106,0.0094466694204486,0.0302896683678868,0.8565463808940118,0.0088432731222457,0.0122017157422359,0.0812565659805728,0.0140064392381388,0.0181379443109865,0.0348393076849635,0.4879543313696666,0.0,CC(=O)OC1CCC(C(C)(C)C)CC1,3,1.422274591,CC(=O)OC1CCC(C(C)(C)C)CC1
9984,0.5739237318942843,0.9367928079348896,0.0122448979591836,0.0276655839284236,0.4964470896955415,0.0328512176329117,0.6409614155861112,0.0470097581223784,0.3524254231748888,0.5940732019384584,0.1438756045530237,1.0,0.5175512102496412,0.3607889685277382,0.1170950655424424,0.4911702793459401,0.0088995459847056,0.500348754267379,0.0111097142651891,0.1131420970215423,0.8539536957617495,0.0051802694592421,0.0353594022941629,0.0542486473494212,,0.0222143542724669,0.1399250829007782,0.4882797919915446,0.056390319117079,CCCCO[Si](OCCCC)(OCCCC)N(C)C1CCCCC1,2,2.005623937,CCCCO[Si](OCCCC)(OCCCC)N(C)C1CCCCC1
10592,0.5761380248829251,0.9376398273513024,0.0226686989053623,0.0148196749226613,0.4374608056265915,0.0221207302102679,0.1437415089062034,0.0236421779294116,0.3490017745621434,0.5038888933047423,0.0087630526522408,0.9134819943012144,0.8248466806554736,0.3586169828167526,0.262279701903779,0.8230091469642186,0.0111394562161804,0.4284709467690882,0.0447046568847541,0.0582133224839838,0.8580678240375242,0.0447830342499806,0.0524618032341333,0.063863456807812,0.0274166778706938,0.0153127749505577,0.1749161433230037,0.4877714539422472,0.1573989999387632,COP(C)(=S)SCn1c(=O)oc2cccnc21,2,2.22,COP(C)(=S)SCn1c(=O)oc2cccnc21
6271,0.5815748015589757,0.9367953861558604,0.041105326708763,0.2560517277419528,0.3374295347707808,0.0500830649162428,0.0062035129260011,0.0461614244572042,0.3473206993971074,0.4338220753901439,0.0082645062625279,1.0,0.6680322214198202,0.3615859144362691,0.1463494909788162,0.971254267459716,0.0300583525812799,0.5135011524642676,0.0372945888184479,0.0215382898916648,0.9952007904631583,0.0,0.034833609408718,,,0.0,0.0349610975220707,0.4852855614104552,0.1240236731744696,O=[N+]([O-])C(CO)(CO)CO,2,1.900562596,O=[N+]([O-])C(CO)(CO)CO
7075,0.9965230848948587,0.9364984176226292,0.0113541439854312,0.265742834009383,0.4380044028632809,0.032587057488373,0.0111411640415417,0.0101390340728975,0.3524263318213008,0.500811883945403,0.0478450202736453,1.0,0.6407236650330715,0.3570535152259821,0.210428863401857,0.949256892050152,0.0119117249191058,0.5675123273019617,0.0103015391246565,0.0,0.996616603415412,0.0420337089854212,0.0305376882864994,0.0832281087273516,0.0406773778846502,0.0153025948741964,0.0608763077555898,0.4131886022176164,0.1513419339842225,CC(C)(C)c1ccc2nc(C(F)(F)F)[nH]c2c1,0,3.840184985,CC(C)(C)c1ccc2nc(C(F)(F)F)[nH]c2c1
6199,0.441392047649507,0.7124808947623705,0.0067578534808685,0.3148250583714553,0.3568115699228228,0.0118621935246749,0.0111436274662662,0.0064171610508044,0.3418385088379281,0.350113191769641,0.0292568759261472,1.0,0.4710602384416982,0.3570749548324397,0.1856911349071873,0.9491879979274632,0.0,0.5401620483764176,0.0061313553995079,0.024338748829441,0.8546118138958889,0.0103605389184842,0.0057536655274813,0.1031730846486206,0.0048356959214902,0.0060459814369954,0.0348049539975813,0.4880212535889153,0.0,CCCc1ccc(C=O)cc1,2,1.966742873,CCCc1ccc(C=O)cc1
12398,0.995656243295138,0.7378284731704229,0.0133098438211365,0.2892616803234459,0.4374773793456369,0.0225818538579053,0.0109540271512816,0.0258725069857828,0.352666513898078,0.3505467948055578,0.0287893285198262,1.0,0.6118150833910098,0.3572382939920107,0.1810395841406647,0.949999155390018,0.0,0.5068197324299564,0.0120759325443149,0.0861669425935053,0.9951922840298838,0.0167359490870049,0.0259489405333093,0.1467030988067655,0.0456588129002588,0.0146495638513971,0.0608287724372042,0.4132596230698747,0.1494565760053945,CCOC(C1=NCCCN1)c1cccc(F)c1,2,2.373445342,CCOC(C1=NCCCN1)c1cccc(F)c1
3343,0.4408870464857293,0.5111352619379916,0.0146162829826401,0.3220823852959641,0.3490461679268912,0.0468780054471241,0.003663084484351,0.0480190276840691,0.3524254231748892,0.3311868397575248,9.134120781371808e-05,1.0,0.5301197351438173,0.3640375825513111,0.1062285366563484,0.9829751362234131,0.0,0.4908664468104921,0.0132612560837628,0.0622072743309023,0.8539304192209295,0.0,0.0254520201772239,,,0.0,0.0347965382785774,0.4881292015189631,0.0,COCCOCOCCOC,3,1.4194262990000002,COCCOCOCCOC
3714,0.5749339979904737,0.7416600686336485,0.0085472792414735,0.3388808690920015,0.4175750386681163,0.011719501361781,0.0110657941496928,0.0063448221743432,0.6252759643441563,0.3684926477749617,9.134120781371808e-05,1.0,0.5423743605900272,0.3572503330716131,0.2806611883879673,0.9500482686629728,0.0,0.4155368875740671,0.0077548894596002,0.051526116744187,0.8539610967897636,0.0241745908097965,0.0137979581697446,0.1739832589914097,0.0447712474836367,0.012091962873991,0.0347527010306279,0.488240289192186,0.0861442413349734,C1=Nc2ccccc2Oc2ccccc21,2,2.540018138,C1=Nc2ccccc2Oc2ccccc21
8683,0.5815754902713672,0.731006550374838,0.0274906470832755,0.3424306246384158,0.4000028632585851,0.035762488610877,0.0109158916018198,0.0177525564620984,0.3472803778233124,0.4334182550782455,0.0103079165089854,1.0,0.6604829943919595,0.3572466336392572,0.2318757786159702,0.95005400732726,0.0108118540460491,0.414189487609477,0.0249420807815951,0.0530777646239325,0.995201157062114,0.0084593446035109,0.0302863790462823,0.0998145112980487,0.0190096627068851,0.0060459814369954,0.0349614895195482,0.4852862315147078,0.0899958431875851,CCOC(=O)c1ccc([N+](=O)[O-])cc1,2,1.865540326,CCOC(=O)c1ccc([N+](=O)[O-])cc1
6102,0.4422703487103956,0.707829681630261,0.0104119242265286,0.2981058364744756,0.4382178416363911,0.0235816948864559,0.0073245207950017,0.0127756549743119,0.3491616123086425,0.3896691295991811,0.132734057127946,1.0,0.4454680994001113,0.3609261446525896,0.1128000238114136,0.968038006413416,0.0,0.410248059632593,0.0094466694204486,0.0280895348853616,0.8565179544314744,0.0,0.012455563898061,0.0470875340487315,,0.0,0.0348392968717594,0.487954280249575,0.0,O=C1CCCCCCCCCCCCCCCO1,3,1.530479743,O=C1CCCCCCCCCCCCCCCO1
7921,0.5959016842045892,0.9378645645610664,0.0247748371899681,0.0199833359428553,0.4450239682004676,0.0341039619379535,0.1429330244300143,0.0300444899115325,0.3490263726708785,0.487022434065517,0.0205244918101572,0.8887583173313088,0.7439461470048393,0.3591683098362189,0.1885466080074381,0.8266033259490654,0.0064435405345243,0.3863465271570193,0.037528061636824,0.0577887124866002,0.8557651278343821,0.0166750357136659,0.0521878329187761,0.035487291270992,0.0345428495674741,0.0031415841091483,0.1748346230875187,0.4879953373185636,0.1425772434599451,CCOP(=S)(CC)Oc1cnn(C)c(=O)c1OC,0,5.086,CCOP(=S)(CC)Oc1cnn(C)c(=O)c1OC
3936,0.5756547810486363,0.728878376359747,0.0061758942180169,0.1140484180468851,0.4019438846188632,0.0,0.1358735336763912,0.0312713404665712,0.3548477918005064,0.3131043369187169,0.0095658209163945,1.0,0.5740753193163894,0.3585681121973985,0.202889897724309,0.8450317624825986,0.0,0.4729919469846403,0.01574684362709,0.1094316260878255,0.7179177448429201,0.0188507852378826,0.0204215005768221,0.081525232021895,0.0048356959214902,0.0225048475664275,0.1745125483164611,0.5352770840894193,0.1850908316113695,CN1CCCN=C1C=Cc1cccs1,1,3.084079778,CN1CCCN=C1C=Cc1cccs1
291,0.4422708778541977,0.9349764145947032,0.0104119242265286,0.2616391214229218,0.3809732721004486,0.0235816948864559,0.0081797115705142,0.0127756549743119,0.3472630784612182,0.3914486803008748,0.0701231771308342,1.0,0.4605344185908996,0.3598958677631957,0.105958613495402,0.9630029570492477,0.0,0.4099276771688369,0.0094466694204486,0.0302896683678868,0.8565172844486667,0.0,0.0120424560883126,0.0391450452989252,0.0036267719411177,0.0,0.0348392902864903,0.4879543338638956,0.0,CC(=O)OCCC(C)CC(C)(C)C,2,1.641812269,CC(=O)OCCC(C)CC(C)(C)C
13046,0.5734057509838226,0.937530600736644,0.0206021496862566,0.2288418262244743,0.4476822604426604,0.0,0.2092162281613325,6.257541731269304e-05,0.3540619816672727,0.3322521047955019,0.065853480106604,1.0,0.5709848165826688,0.3571589704784885,0.1969235235879203,0.9490486383126528,0.0,0.6106907303558831,0.0186921930281424,0.0633655752709805,0.6030273568500486,0.0215802620441694,0.0233411855947199,0.1414911521466496,0.0668855020008918,0.0267488403502136,0.590905276291074,0.5357255085450298,0.1220199048193032,CC(N)(c1cc(Br)cc(Br)c1N)C1CCCCC1,3,1.797193651,CC(N)(c1cc(Br)cc(Br)c1N)C1CCCCC1
12260,0.4422131418206527,0.9379058099538136,0.0140659949721886,0.0244089862996518,0.3680779958800465,0.0336788742236962,0.1391438094838997,0.024086242856515,0.3513465483826802,0.458349150342896,0.0056875572180734,0.8575534693301334,0.8753986084830679,0.3640873241090353,0.2741244245575047,0.8419625205949087,0.0105116436453246,0.5383111221402674,0.0253731075232125,0.0622072743309023,0.8545907958855317,0.0,0.048470558996406,,,0.0,0.2040281914512965,0.4881205152646608,0.0,COP(=O)(OC)SCC(Cl)(Cl)Cl,1,3.2608740110000003,COP(=O)(OC)SCC(Cl)(Cl)Cl
11844,0.4425062197319267,0.937858371934294,0.0296799224054316,0.0244093500339141,0.4337613094128855,0.0563268755076589,0.1391438171170611,0.0216241393385331,0.3490385446084484,0.4623659264306244,0.0085801761209257,0.8555927205474316,0.7152223967394514,0.3584946020464028,0.2171657009815591,0.8419621599249766,0.0067472271147498,0.3704492604036425,0.039539519764372,0.0887461566428685,0.8559117430804393,0.0144410045370474,0.0509423129746202,0.069963937238779,0.0239506741958061,0.0037023923787444,0.1745771094299529,0.4879671039480197,0.0,COc1coc(CSP(=O)(OC)OC)cc1=O,0,4.085799188999999,COc1coc(CSP(=O)(OC)OC)cc1=O
4890,0.6027168278567923,0.9409890231927932,0.049106276846335,0.032214425339272,0.544247281853789,0.0447245990415352,0.1359167685429286,0.0183364193511609,0.3457794793087049,0.4505242201559177,0.0073150520623366,1.0,0.6878163813041324,0.3559517728081826,0.286787924742423,0.8461926168995247,0.0100431069485116,0.531548893667041,0.0475638009374831,0.0235634225427433,0.8550288633389173,0.0438582976042166,0.0572100733002998,0.3057331314515296,0.0836091167351777,0.0226724303887331,0.1745516978597817,0.4879439820554178,0.166067301668797,O=S(=O)(O)c1ccc(N=Nc2ccc(N=Nc3c(O)ccc4ccccc34)cc2)cc1,3,1.747430487,O=S(=O)(O)c1ccc(N=Nc2ccc(N=Nc3c(O)ccc4ccccc34)cc2)cc1
3513,0.4428123750174753,0.93786059627019,0.0177200657178487,0.0307393149572862,0.460371932340733,0.0448711045117825,0.2093636033944116,0.0509024476648377,0.3515799572947087,0.5248285996468504,0.0214600843989568,0.8365691395496575,0.7669228459192106,0.3627271491623662,0.2856915061286042,0.8698217285038784,0.007764696462892,0.552289843101694,0.0196009410750525,0.1333066842301719,0.8550282535712569,0.0,0.0675177327735803,0.0710341598587947,0.0072535438822354,0.0,0.5909402108801067,0.4881069838036649,0.0,O=P(OCC(Br)CBr)(OCC(Br)CBr)OCC(Br)CBr,2,2.861343332,O=P(OCC(Br)CBr)(OCC(Br)CBr)OCC(Br)CBr
710,0.4411794705107419,0.9368908630337958,0.0306340188839842,0.2539775054806705,0.4745624242195082,0.0721461862416719,0.0077379842190933,0.0631765764106082,0.3524254514923693,0.3395895791045049,0.0595206033895602,1.0,0.5280734617389039,0.3604442988957539,0.1284166057882793,0.9655943342859776,0.023236462874762,0.510066864692196,0.0277940410552971,0.0473785358406224,0.8543043139741034,0.0242894882532426,0.0384498750907444,0.0487920064683835,0.0024178479607451,0.0104719470304945,0.0348131889226843,0.4881014441364013,0.0,CC(C)(CO)C1OCC2(CO1)COC(C(C)(C)CO)OC2,2,1.988570371,CC(C)(CO)C1OCC2(CO1)COC(C(C)(C)CO)OC2
2737,0.4422772253299023,0.713154145864262,0.0184207921772006,0.3247219248677633,0.3721818305472119,0.0362157852837298,0.0109450725492594,0.0184461569584878,0.3473375248985269,0.4015313521098136,0.0095658209163945,1.0,0.5597969873106867,0.3572385023045952,0.2076249197266739,0.949969987794758,0.0059250464290919,0.3750881890780854,0.0167130619062157,0.0,0.8556679057325052,0.0103605389184842,0.01756388267237,0.1053592133340531,0.0140064392381388,0.0060459814369954,0.0348405944534982,0.4879377111430888,0.0,COc1ccc(CC(=O)O)cc1,2,2.030236603,COc1ccc(CC(=O)O)cc1
4823,0.60240686249204,0.941021468518078,0.0644074506621271,0.0322097347019076,0.5456030076649596,0.0695394831632302,0.1359167579437311,0.0284754329900591,0.3455356821284234,0.4610038667358765,0.0073150520623366,1.0,0.7197115902309257,0.3559427936358545,0.3024395920671912,0.8461909562620132,0.0311412012247577,0.5243381222844012,0.0614464539070777,0.1503069145641287,0.9952022261504831,0.0494560290190183,0.067800895577579,0.3119424890362281,0.1853403109848364,0.0197434211664248,0.1745516981656671,0.4852830438073596,0.1242371253670303,O=[N+]([O-])c1ccc2c(N=Nc3ccc4ccccc4c3O)c(O)cc(S(=O)(=O)O)c2c1,3,1.397599155,O=[N+]([O-])c1ccc2c(N=Nc3ccc4ccccc4c3O)c(O)cc(S(=O)(=O)O)c2c1
1742,0.5740547424180418,0.7579992235328994,0.0080405392030721,0.2831110276034768,0.4547016144395274,0.0118621935246749,0.0660693167129443,0.0232025135009708,0.3491166736143884,0.3805305862859558,0.0777371231242726,1.0,0.5848660262577565,0.3572600852897873,0.1870408018493533,0.949795208986351,0.0,0.5023762895547367,0.0072951276018749,0.0528631719455289,0.8556560591665882,0.0154168328399009,0.0248493623450682,0.1277194049718926,0.0984224113188183,0.0052359735152472,0.2040105773571497,0.4880207926554417,0.0712276598074507,CCC(C)N(C(=O)c1c(Cl)cccc1Cl)C(C)CC,2,2.318991123,CCC(C)N(C(=O)c1c(Cl)cccc1Cl)C(C)CC
6081,0.5740462549055791,0.7293444247976314,0.0173004216235475,0.2980692787714636,0.4002274828068927,0.0252681807945478,0.0660272626005316,0.0369763886866273,0.3524258177424205,0.3197134684028523,9.134120781371808e-05,1.0,0.6413577559271921,0.3574483835227751,0.1881078005057088,0.9509293074621988,0.0,0.4793885722807203,0.0156965571739013,0.10411717298377,0.712864278898671,0.0115556796277628,0.0245516635917103,0.090748093934562,0.0072535438822354,0.0060459814369954,0.20400178386693,0.488260854919894,0.0977421262727929,OCCN(CCO)c1cccc(Cl)c1,3,1.622002646,OCCN(CCO)c1cccc(Cl)c1
1478,0.5740524450680164,0.7272464879957893,0.0080405392030721,0.3092447310175377,0.3398277492306729,0.0118621935246749,0.0060262138957257,0.0242192931670989,0.34915592024713,0.3315648986824584,0.0482058353433089,1.0,0.5220664562467917,0.3618990189948577,0.1215944360663544,0.9728411759548808,0.0,0.4968656844270293,0.0072951276018749,0.085352973795941,0.8556504868270706,0.0125062767852494,0.0130327289955292,0.0361956852362891,,0.0191920985605302,0.0348051200925794,0.4880208634628054,0.1354257977529119,CCCCN1CCCC1=O,2,2.089179915,CCCCN1CCCC1=O
12222,0.5960811684290708,0.7740749509311414,0.0210732595657079,0.3069119651826221,0.5467995406796543,0.0235816948864559,0.0112696992963248,0.0155623859307838,0.348874046162149,0.4451263495706855,0.038731355634728,1.0,0.5595090379038343,0.3572673711054108,0.2347162256744766,0.9501184350022976,0.0059250464290919,0.4612113264152904,0.0191196278802463,0.0,0.856685665287042,0.0582688567300929,0.0341141405546169,0.3772096010177699,0.1107908307136097,0.0346757872345031,0.0348441442416308,0.4879123624482958,0.092926664054023,CCCCc1c(OC(=O)c2ccccc2)n(-c2ccccc2)n(-c2ccccc2)c1=O,2,2.273384683,CCCCc1c(OC(=O)c2ccccc2)n(-c2ccccc2)n(-c2ccccc2)c1=O
2303,0.4430763191365257,0.7391512518642857,0.0428987113759179,0.2597473468386028,0.6795595405822339,0.0950986764184228,0.0097994297620717,0.0613667613291945,0.3488705321519884,0.412317851548256,0.464696944080765,1.0,0.4537117584331497,0.3591371986816025,0.1198237955393284,0.9592939945554384,0.0301598828158465,0.4136072777223617,0.0389217147680537,0.0842686046560849,0.8572321728167496,0.0263812420499007,0.0505402254087596,0.0,0.1015539661638236,0.0168543443636483,0.0348857530201355,0.4878631474742005,0.0,CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](O)[C@H]1OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)[C@H]1OC(=O)CCCCCCC/C=C\CCCCCCCC,3,1.381262968,CCCCCCCCC=CCCCCCCCC(=O)OCC(O)C1OCC(OC(=O)CCCCCCCC=CCCCCCCCC)C1OC(=O)CCCCCCCC=CCCCCCCCC
8941,0.1236261243456231,0.5121850546890868,0.0,0.2988181918715247,0.3794758796189357,0.0,0.0071992640842751,6.257541731269304e-05,0.3524254231376642,0.1891284453833781,0.1247437686045468,1.0,0.3511704589104261,0.3609593237956415,0.0832121790540868,0.9682060242442188,0.0,0.7273704996007782,0.0,0.0,0.3126735517443155,0.0,0.0,,,0.0,0.0017805726167973,0.7917574219819092,0.0,CCCCCCCCCCCCC,3,1.265639762,CCCCCCCCCCCCC
5553,0.5911986989205158,0.7270460778999815,0.0312120192402858,0.3783117785775676,0.3346336520253554,0.0237243870493498,0.004044268421552,0.0243186393867939,0.3417918369292173,0.4169067883933007,0.0103079165089854,1.0,0.7409841991595083,0.3635188793349166,0.1852416975203447,0.9802736244282628,0.0118497788694004,0.5532930883379331,0.0283184569242649,0.0611215213057018,0.8586299080244995,0.0,0.0361773609214722,,0.0072535438822354,0.0,0.0349024519663087,0.4858756714603282,0.3614659028151549,CC(=O)NC(=O)N(C)N=O,1,2.860691289,CC(=O)NC(=O)N(C)N=O
3063,0.5740817707051213,0.9383666057991256,0.0190502583186523,0.0237775823120776,0.4235624393316914,0.0,0.6411191981122888,0.0340163821186923,0.3538196586777875,0.3164916830066573,0.0773768100964919,1.0,0.581061700118108,0.3673770449575317,0.1732907193211582,0.4904130598930142,0.033339161247251,0.5966333603020104,0.0172841723388588,0.0,0.5704139865524471,0.0,0.0550177570727014,,,0.0,0.1399624496110767,0.5358078861649745,0.3049727275676303,C[Si]1(C)N[Si](C)(C)N[Si](C)(C)N[Si](C)(C)N1,1,3.466398982,C[Si]1(C)N[Si](C)(C)N[Si](C)(C)N[Si](C)(C)N1
7048,0.5763826460252999,0.7665137386172254,0.0206575743779568,0.2837004875128408,0.4575487369428418,0.0348811838232726,0.0084767291655846,0.0168840778525675,0.3489017551022402,0.5149227942826811,0.0770866991866365,1.0,0.5901803490195661,0.3593870627398299,0.1628114036828321,0.9604702070439164,0.0059250464290919,0.4161110299889555,0.0187424794813311,0.0280895348853616,0.8566216819609597,0.0282886979555156,0.0327967808311043,0.0989882328365443,0.0827443628877408,0.0134469590584442,0.0348440498388101,0.4879125659323317,0.1440435699200022,CC(C)OC(=O)c1c[n+](C)c2n(c1=O)C(C)CCC2,2,2.342804221,CC(C)OC(=O)c1c[n+](C)c2n(c1=O)C(C)CCC2
8333,0.5735187862965947,0.9378704298594348,0.0224826302975118,0.0208921958699809,0.4803609874381908,0.0459661554626285,0.142908504433749,0.0250536697917293,0.3490735821358613,0.4340981415893929,0.0690964106632374,0.8754653708027997,0.6560341823974878,0.357254460999067,0.1764016252152515,0.8270248028973396,0.0125181955231511,0.4156206512547392,0.0354483576085199,0.0264315859727644,0.8565903115562717,0.0094099417609976,0.0454601372760324,0.0932571587304576,0.0495711496786726,0.0060459814369954,0.1748346432658299,0.487928062321308,0.0554635868480919,CCOP(=S)(NC(C)C)Oc1ccccc1C(=O)OC(C)C,0,4.148272094,CCOP(=S)(NC(C)C)Oc1ccccc1C(=O)OC(C)C
1493,0.5736017590935216,0.9366439844325882,0.0151744888061917,0.2602368206865038,0.4935678000113213,0.0235816948864559,0.0077419170794131,0.0234656984947304,0.3490842644481707,0.3900764825752275,0.1902212366283312,1.0,0.464955099460845,0.3604617804219751,0.1080992111706058,0.9659357786416052,0.0,0.4121766205499292,0.0137677125051633,0.1327315096365635,0.856547663624535,0.0211172340269259,0.0190773264777384,0.0674332324636561,0.0072535438822354,0.0078539602728708,0.0348393436564647,0.4879541265660126,0.0510735137799432,CCCCCCCCCCCC(=O)OC1CC(C)(C)NC(C)(C)C1,2,2.09143105,CCCCCCCCCCCC(=O)OC1CC(C)(C)NC(C)(C)C1
5200,0.4394260155655416,0.939506494180277,0.008008867950672,0.2396238818782032,0.3636673669253125,0.0126340903972739,0.0093454404641111,0.0108867060429725,0.3538310937816438,0.2662698854296216,0.0674293429467406,1.0,0.4381044047802315,0.3588188870936669,0.1178610781917557,0.9577111860571508,0.0,0.6530987458720598,0.0072663924857671,0.0,0.7121625601562837,0.1238058237114408,0.0057549855332265,0.0511884289605477,0.0072535438822354,0.1589967706316316,0.0347353684401263,0.4883122711583134,0.0,CC1(C)C2CC[C@](C)(O)C1C2,2,1.876,CC1(O)CCC2CC1C2(C)C
10433,0.5761594382825386,0.9368260646817672,0.0232189869158138,0.2665955099801449,0.5100805526681199,0.0460870040075247,0.066069434724592,0.0364328100191292,0.3526349832446007,0.4040897062355059,0.0272950146459084,1.0,0.7049718257364244,0.356760643933096,0.2569277275199929,0.947451987840688,0.0057442031551818,0.3790689647632723,0.0210664319965517,0.1308592310190815,0.8558302990768274,0.0780986549907057,0.0526362819381262,0.1841635137079385,0.0794975898013985,0.0347477773812626,0.2040105824836159,0.4879857175428717,0.104829699473641,COC[C@H]1CO[C@@](Cn2ccnc2)(c2cc3cc(Cl)cc(Cl)c3o2)O1,2,2.583460632,COCC1COC(Cn2ccnc2)(c2cc3cc(Cl)cc(Cl)c3o2)O1
6556,0.44376366055207,0.9378670261846336,0.0296799224054316,0.0307397823813871,0.4978031572126411,0.0557996044339642,0.1357305841450756,0.0253081867370363,0.3489887971442069,0.5706598735121947,0.0103079165089854,0.8216001126103954,0.7439929793984977,0.3565310735315017,0.2746446720917697,0.8698211628771547,0.0133485723954359,0.4081683130470696,0.0304520392952712,0.1015494783141939,0.8581004396477114,0.0295157405124193,0.0633264891303395,0.1228580110560752,0.1035216651109652,0.0080127677993056,0.204019378135021,0.4877339379928181,0.0,Cc1c(Cl)c(=O)oc2cc(OP(=O)(OCCCl)OCCCl)ccc12,2,2.664425715,Cc1c(Cl)c(=O)oc2cc(OP(=O)(OCCCl)OCCCl)ccc12
2157,0.5742296439749788,0.9356485084595296,0.0049367564678635,0.2578308585456343,0.4740586861171751,0.011719501361781,0.0109863405100942,0.0382214061728041,0.3530531266835939,0.2895684478993328,0.0841520155861297,1.0,0.4656120831244008,0.3572409738929591,0.1350033999951156,0.9500183057660516,0.0,0.4943707671278208,0.0044790862233077,0.0569930385682876,0.8535961076374925,0.0118390139471387,0.0133966625298884,0.0690766102400288,,0.0069812980203296,0.0347526216697512,0.488240319012106,0.0592131574518778,CN(C)CCCOC1(Cc2ccccc2)CCCCCC1,1,2.844592718,CN(C)CCCOC1(Cc2ccccc2)CCCCCC1
10542,0.5736907774984703,0.752802030153868,0.004762564579663,0.1140050029379481,0.4601676106190576,0.0,0.1358736006520725,0.0138029579361154,0.352708229359031,0.3162861063821968,0.0285147803335563,1.0,0.5047801799594007,0.356701757594995,0.2118206697691126,0.84503197622107,0.0,0.5814684004258409,0.0144645390707781,0.0213363342394311,0.6012374701387195,0.0293228503310824,0.0129868015602618,0.2680477934566533,0.0847490548143754,0.0328610791189707,0.1745125505417771,0.5356694656067577,0.0612775935142264,CNCC/C=C1\c2ccccc2CCc2sccc21,2,2.7310000000000003,CNCCC=C1c2ccccc2CCc2sccc21
260,0.4395933453806615,0.9365404089771086,0.016017735901344,0.1188472542957749,0.5045654692249665,0.0252681807945478,0.1356458474832075,0.0103867997195363,0.3524263304037322,0.3645898244496398,0.0918187917706883,1.0,0.593614993495573,0.3571182655341592,0.2164723390745297,0.8492504973202929,0.0,0.6104906944564875,0.023620265440635,0.0926230990065251,0.7124212491845447,0.0313270503656805,0.0304623236417069,0.1465506508369522,0.1402143802641753,0.0090689721554932,0.2040105863397431,0.4882607461041744,0.0,CC(C)(C)c1cc(Cl)cc(Sc2cc(Cl)cc(C(C)(C)C)c2O)c1O,3,1.81605974,CC(C)(C)c1cc(Cl)cc(Sc2cc(Cl)cc(C(C)(C)C)c2O)c1O
471,0.4407147022868152,0.725623681353826,0.00730814149132,0.2615132302511677,0.34059656012329,0.023439002723562,0.0660763107852442,0.0306499009944157,0.3525902420787237,0.3455298255281036,0.0365306892447186,1.0,0.6568006090729647,0.3624542746400017,0.1942849234066195,0.9753225662225434,0.0,0.5189000954238788,0.0066306280418814,0.0257235867297421,0.8540537713514783,0.0161929921688284,0.0246512382174015,0.0406282829902864,0.0239506741958061,0.0134868321177143,0.2040105877557385,0.4882026640547489,0.0,CC1COC(C(Cl)CCl)O1,2,2.4748974,CC1COC(C(Cl)CCl)O1
718,0.591143045825625,0.705162919525203,0.0129337476988855,0.3091433463332421,0.351335674097782,0.0,0.0060555199478753,0.0183580028414777,0.3418342391120745,0.2364173173601828,0.0584224106444807,1.0,0.5351123041827937,0.3618807736704905,0.1015882349721242,0.972785402848086,0.0,0.5629687110913442,0.0117347030405344,0.0572634389105794,0.858599997241729,0.0,0.0190680399624357,,,0.0,0.0349000412368491,0.4858770101306031,0.2282155513619243,CCCCN(CCCC)N=O,2,2.120148751,CCCCN(CCCC)N=O
10790,0.9956556758357198,0.7272267939974161,0.0080405392030721,0.3090148360957692,0.3827083156910648,0.0227245460207992,0.0060674421540592,0.0309665373308123,0.3490282873723086,0.4000947493824793,0.0584224106444807,1.0,0.5527255432719982,0.3618788311934447,0.111829498252627,0.97278146600171,0.0066251028383063,0.501257305159583,0.0072951276018749,0.0572634389105794,0.9949609432630216,0.0,0.0186337965893398,0.0364448412033468,,0.0,0.0608287479353052,0.4132596766993613,0.104188335791833,CCCCN(CCCC)C(=O)CF,0,3.708889236,CCCCN(CCCC)C(=O)CF
6393,0.5761100001535635,0.7614000896396187,0.0748470872345058,0.1172478948903008,0.5660694006790269,0.11736667888458,0.1356452702571422,0.0785406929233637,0.3468281813242289,0.4654954066515749,0.0466508487978282,1.0,0.7295229288035148,0.3587564580271594,0.2321465919740219,0.8493885478629671,0.0471993809629329,0.3749379121179186,0.0769957436109264,0.110127652337362,0.8576681512192259,0.0941434833336003,0.0949519466069695,0.1474745081800035,0.2299329013825871,0.0813188178519289,0.1745017053181132,0.4876874698948522,0.1426101090579454,CON=C(C(=O)NC1C(=O)N2C(C(=O)OC(C)OC(C)=O)=C(COC(N)=O)CSC12)c1ccco1,3,1.707979582,CON=C(C(=O)NC1C(=O)N2C(C(=O)OC(C)OC(C)=O)=C(COC(N)=O)CSC12)c1ccco1
9241,0.576966134267239,0.9412077375273438,0.022933945644213,0.0312135683096488,0.4002023132901929,0.0208265225705754,0.1359642658574342,0.0085720004606992,0.3252405714935401,0.4077601999740888,0.0175316273635084,1.0,0.682678713634645,0.3572277462592041,0.2639813632551928,0.84502588368902,0.0097643157379881,0.5122858802473934,0.0238178193638763,0.0502400262087274,0.855019710932287,0.0109890109890109,0.0245322567942907,0.0806388327601445,0.0048356959214902,0.0060459814369954,0.1745494760764359,0.487990963403817,0.0761489373031792,Cc1ccc(S(=O)(=O)C=CC#N)cc1,2,2.158140429,Cc1ccc(S(=O)(=O)C=CC#N)cc1
10816,0.5756939493280726,0.7363109436573929,0.0208119717334072,0.3581781542382067,0.3722492970470132,0.0247454898138484,0.0106770270771252,0.0185476592134365,0.3490226700189843,0.4124789519935977,9.134120781371808e-05,1.0,0.6533954572962782,0.3574515515412683,0.1988123696685885,0.9510931418251196,0.0059863973747327,0.5791075542340061,0.0188825631723568,0.0308318529378149,0.855656050693426,0.0051802694592421,0.0246535479362983,0.0521474068576111,0.0072535438822354,0.0069812980203296,0.0348083939603199,0.4876888953522483,0.2053194207159572,CNC(=O)N(O)c1ccccc1,2,1.6890998380000002,CNC(=O)N(O)c1ccccc1
5160,0.4428115182061296,0.9378584166947146,0.0177200657178487,0.0307414538156584,0.3688458970763796,0.0448711045117825,0.1357304437740688,0.0134201716986649,0.3516001199272898,0.5698031375159888,0.0205244918101572,0.8441586080327521,0.7064586561646279,0.3607341872151799,0.1781805351615208,0.8698221797674487,0.007764696462892,0.465938922836267,0.0196009410750525,0.024215163854356,0.8550520725778952,0.0,0.038267195315072,,,0.0,0.2040017845146376,0.4881071365514882,0.0,CCOP(=O)(O/C=C/Cl)OCC,0,4.4860000000000015,CCOP(=O)(OC=CCl)OCC
4616,0.9965234222993488,0.9361524565512864,0.0284328668421781,0.275846837069477,0.4485630860641721,0.0447678512127941,0.066069025160075,0.015115935560684,0.3472702021048102,0.5024734606636605,0.009205005846731,1.0,0.9143668811212624,0.3573364097895443,0.3915148027621238,0.9504317159838634,0.0274291436803751,0.5255961046719276,0.025796950485803,0.0,0.9966660820696136,0.0486501133071431,0.0603907497596971,0.042623743686067,0.1100425340609896,0.0135230294167005,0.2040105778892474,0.4131883924506045,0.2127061113049748,O=[N+]([O-])c1c(Cl)cc2[nH]c(C(F)(F)F)nc2c1Cl,0,3.920852049,O=[N+]([O-])c1c(Cl)cc2[nH]c(C(F)(F)F)nc2c1Cl
4610,0.996090324217491,0.9361420683082315,0.0266949068667234,0.2600172273769211,0.4539416628827313,0.0571685934033796,0.0660249292124898,0.0247582975770975,0.3488532953625269,0.4879348105105272,0.0182490982716835,1.0,0.8098170114071512,0.3571943343497312,0.2444479389898665,0.949800803516199,0.0172532525983734,0.4620039097483435,0.0242201109893859,0.055712786337184,0.9959065288711084,0.0144410045370474,0.047674752866115,0.0910031346348792,0.0491289163391381,0.0052359735152472,0.2040017865842093,0.413223926503484,0.1267501949270603,CNC(=O)Oc1ccc(NC(=O)C(F)(F)Cl)c(C)c1,0,3.780634985,CNC(=O)Oc1ccc(NC(=O)C(F)(F)Cl)c(C)c1
4077,0.5753081818952113,0.7457162192513708,0.030919060155585,0.3420456623563026,0.3572963385119124,0.0235816948864559,0.0066183998954684,0.0233605034629609,0.349046478289825,0.4532951156686485,9.134120781371808e-05,1.0,0.7175033863065343,0.3609554739085288,0.221986764822605,0.9688428702996664,0.0059250464290919,0.4116496098893677,0.0280526571002675,0.0542193706370654,0.8565215228650934,0.0115556796277628,0.0310520308228409,0.0281700780688232,0.0345428495674741,0.0036275888621972,0.0348406184767875,0.4879502703246822,0.3272977533499137,COC(=O)c1nccnc1N,2,1.745600888,COC(=O)c1nccnc1N
11372,0.4394241171268358,0.7369877853396776,0.008008867950672,0.2891729326280778,0.4025979723994648,0.0126340903972739,0.0113634781358937,0.0052246875684245,0.3548511656156225,0.3192753446158264,0.0090982735100735,1.0,0.4659131556591614,0.3570377966655856,0.2298748374413108,0.9490119591016722,0.0060587090966886,0.606114664880692,0.0072663924857671,0.0,0.711311027342322,0.0103605389184842,0.0059328054309082,0.1519428484264471,0.0345428495674741,0.0139625960406593,0.0347353444147927,0.4883122475390784,0.0,OC(c1ccccc1)c1ccccc1,3,1.3903179469999998,OC(c1ccccc1)c1ccccc1
6291,0.4422700365429979,0.7078281605505412,0.0104119242265286,0.3015737401126808,0.4178584523217163,0.0235816948864559,0.0069444211146986,0.0127756549743119,0.3491196971450961,0.3896299346321999,0.1152692888959659,1.0,0.4455320945244301,0.3611647584269257,0.103669916082806,0.9691694587271552,0.0,0.4102498994977889,0.0094466694204486,0.0280895348853616,0.8565177551095413,0.0,0.0124307144329137,0.0429300878425595,,0.0,0.0348392869999063,0.4879543089476258,0.0,CCCCCCCC(=O)OCCCCCC,3,1.483589199,CCCCCCCC(=O)OCCCCCC
10898,0.5760725749463049,0.7292464902188733,0.0237217680476652,0.1177176439338924,0.3999531986686711,0.0355504021401366,0.1356452427337147,0.030110722616996,0.3490162652387869,0.4818623806118634,0.0470271913277889,1.0,0.7034897919970383,0.3623142554500357,0.1731002885716553,0.8493746975526907,0.006048062309157,0.5165728361635903,0.0306100824338643,0.0308318529378149,0.8568564805443676,0.0264043244041203,0.038497709650296,0.0190478359784586,0.0349164124699611,0.0390749430203633,0.1745016964771568,0.4876695419634519,0.172150526021232,CCC1OC(C)C(=NOC(=O)NC)S1,0,4.435919979,CCC1OC(C)C(=NOC(=O)NC)S1
10628,0.5761064097736897,0.9352070732187964,0.0178705041667491,0.1174086105541139,0.4780557338296383,0.0238309007783555,0.1356753602374468,0.0465798741086278,0.3490825652038218,0.4922681520040264,0.0371864917779834,1.0,0.6558205962788375,0.357273568583597,0.1853508699985007,0.8490025014415513,0.006048062309157,0.5421184039249821,0.0343887502020437,0.1333137742813153,0.8568475043572904,0.0063445084526332,0.0455511900260452,0.0551998333399701,0.0029014175528941,0.0069812980203296,0.1745115348298185,0.4876757550812461,0.1755141885540844,CSC(C)(C)/C=N/OC(=O)N(C)SN(C)Cc1ccccc1,0,4.56,CSC(C)(C)C=NOC(=O)N(C)SN(C)Cc1ccccc1
10163,0.5742288300639335,0.7498378564804935,0.0270432906431243,0.2655150830300828,0.5336349232489935,0.0588828911346929,0.0112502256398546,0.0689835969697842,0.3472136977085336,0.3954788635368749,0.0676122194780556,1.0,0.5753112329585814,0.3570032695025735,0.1652271062366387,0.9488101402846691,0.0060587090966886,0.3761291569482374,0.024536197266572,0.1993376670471718,0.8566575372762568,0.0395409613589636,0.0455143415808786,0.2737442832449387,0.1596343858565795,0.0209256758696205,0.0348501906323802,0.4879062751511767,0.0948896907352248,CCN(CC)C(=O)C1CN2CCc3cc(OC)c(OC)cc3C2CC1OC(C)=O,2,2.611290847,CCN(CC)C(=O)C1CN2CCc3cc(OC)c(OC)cc3C2CC1OC(C)=O
8109,0.57471760167909,0.93614874694024,0.005103030542964,0.2413989336632917,0.3571504891344126,0.0,0.066554219795142,0.0051008047451051,0.3532138801926628,0.3570130973014693,0.0056875572180734,1.0,0.6969282502029283,0.3585548042451459,0.4247612480582359,0.9565582640627396,0.0037644165305748,0.5524496384220368,0.0046299455828738,0.0,0.7166894157205352,0.0109890109890109,0.0292687872124765,0.042623743686067,0.0072535438822354,0.0046831970833925,0.2040351243547183,0.5354241747828318,0.1133233176526268,Clc1cccc(C(Cl)(Cl)Cl)n1,2,2.333246075,Clc1cccc(C(Cl)(Cl)Cl)n1
5098,0.5747756668878516,0.7630204918510027,0.0570399255725568,0.2519060053361188,0.6238234240616424,0.129342591468273,0.0118542135608534,0.096532527365841,0.3488550957975775,0.546981651627779,0.0656604808865529,1.0,0.5984262092476642,0.356623251674504,0.1976978728470514,0.9470056337928556,0.0359512665773418,0.375146996967532,0.0517519441101991,0.1875131583160574,0.857971580604446,0.0980703701354224,0.0838387398051914,0.475681218450401,0.4352589946498407,0.0526251849196487,0.0349179018048558,0.4877942357439934,0.0575849870225281,CCOC(=O)Oc1c(OC)cc(C(=O)O[C@@H]2C[C@@H]3CN4CCc5c([nH]c6cc(OC)ccc56)[C@H]4C[C@@H]3[C@H](C(=O)OC)[C@H]2OC)cc1OC,2,2.522916093,CCOC(=O)Oc1c(OC)cc(C(=O)OC2CC3CN4CCc5c([nH]c6cc(OC)ccc56)C4CC3C(C(=O)OC)C2OC)cc1OC
1128,0.4408346786534305,0.7265246640922896,0.0219244244739602,0.2681023122966585,0.5092303260184236,0.0703170081706861,0.0074181209303247,0.0781745937731699,0.6480756810270919,0.3101491221606278,0.1119149080855002,1.0,0.5096957938193044,0.3607882799989209,0.1290042476489432,0.9672816979475664,0.0,0.4943930522509786,0.0198918841256442,0.0,0.8541410082456201,0.0207210778369684,0.0405358350538137,0.1949986468414629,0.0209228410947199,0.036275888621973,0.0348019173372851,0.4881875556529963,0.0,C1CCC2OCCOCCOC3CCCCC3OCCOCCOC2C1,1,3.325615941,C1CCC2OCCOCCOC3CCCCC3OCCOCCOC2C1
9965,0.5756264492050114,0.7419540797570182,0.009829964963677,0.2891703658314156,0.4826717941888738,0.011719501361781,0.0109571086955956,0.0374417487741832,0.3524255220490707,0.3353702994837414,0.0769038226553214,1.0,0.498385657542619,0.3572462255704167,0.1441344474836219,0.9500429511109064,0.0,0.4770693673996198,0.0089186616619672,0.114798662048795,0.8533602664333951,0.0115247779118753,0.0207904266420218,0.1716026098716352,0.0345428495674741,0.0069812980203296,0.0347526080740272,0.4882402522289526,0.1213871714527009,CCCN=C(C(OCC)c1ccccc1)N1CCCCCC1,1,3.138248139,CCCN=C(C(OCC)c1ccccc1)N1CCCCCC1
450,0.4401993608701686,0.7124805973277973,0.0153170094419921,0.2998701655349429,0.4789688739537657,0.0360730931208359,0.0109758712131131,0.031939880131129,0.3524254231372981,0.3357516789224415,0.0861037541776324,1.0,0.4712160061252999,0.35723586592218,0.1319726433314812,0.9499613256508476,0.0,0.3826975610376126,0.0138970205276485,0.0,0.8536672493075949,0.0103605389184842,0.0189657331222186,0.1113230172375219,0.0048356959214902,0.0060459814369954,0.0347685042075215,0.4881890137144907,0.0,CCCCCCCCCc1ccc(OCCOCCO)cc1,2,2.031773977,CCCCCCCCCc1ccc(OCCOCCO)cc1
4074,0.5736072504008229,0.7305741783981102,0.0330449929729408,0.1139703405655761,0.4331614005640316,0.0482206709712987,0.1358815796898833,0.034324485688425,0.3472153087550263,0.4220256099576468,0.0180546558295065,1.0,0.7422469074940787,0.3591515564989508,0.2542641351921352,0.845003339731138,0.0234956716947692,0.5476778938032255,0.0492124782241697,0.0,0.8559972239580166,0.0125062767852494,0.0425846763230709,0.071275695099169,0.0507696226110355,0.0128254634190825,0.174517599014233,0.4879010806810444,0.0719033544807635,CC(SC(=O)c1cccs1)C(=O)NCC(=O)O,2,2.038755237,CC(SC(=O)c1cccs1)C(=O)NCC(=O)O
4140,0.574180189291648,0.9416017775665028,0.0469684673093291,0.0315025880593128,0.5427873891039364,0.0638646357040188,0.135952435478173,0.0231781889406909,0.346311497191475,0.4759939493325318,0.034971913519203,1.0,0.696131435654676,0.3572271737990515,0.2550708117201958,0.8462391847846721,0.0259784787166488,0.4843449288018221,0.0486341840124997,0.0514198157113353,0.856054745225513,0.0323385608965061,0.063882476172427,0.2297984164057944,0.0527377870334659,0.0181379443109865,0.1745596344953409,0.4878557631796087,0.0807953570793904,Cc1ccc(S(=O)(=O)NC(=O)Nc2cccc(OS(=O)(=O)c3ccc(C)cc3)c2)cc1,2,2.223770165,Cc1ccc(S(=O)(=O)NC(=O)Nc2cccc(OS(=O)(=O)c3ccc(C)cc3)c2)cc1
10026,0.5732458143739605,0.7288169150770577,0.0103010748431283,0.2655581623220079,0.4150377210660352,0.0,0.0110327010604108,0.006170181927118,0.3530633027406812,0.2850659172953494,0.065853480106604,1.0,0.4392121073648308,0.3572051097316386,0.1474459778553852,0.9498441649960696,0.0,0.6001523659825779,0.0093460965140712,0.0264315859727644,0.5759520465886723,0.0136396140627531,0.0056786412844874,0.1724019634679384,0.0349164124699611,0.0251192423313161,0.0174249119315228,0.5357765886046734,0.0712599185119247,CC(N)C1CCC(c2ccccc2)CC1,2,2.469350234,CC(N)C1CCC(c2ccccc2)CC1
13200,0.5745832359500069,0.938922572686915,0.0195411627308537,0.2550542979209493,0.5134848003715365,0.0473072791171139,0.0114682928360213,0.0437714691748476,0.3491231988487765,0.3948673192359979,0.0465286449380761,1.0,0.5318466199627667,0.3569764725917007,0.1863359139015225,0.9486996709788224,0.0114845687697843,0.03917624194259,0.0177295666385301,0.0525927716032371,0.995192916393204,0.0242894882532426,0.026144856221399,0.2172172380174737,0.0345428495674741,0.0296705165864011,0.0348413135889705,0.4879404159646583,0.0543775636033571,CC[N+]1(C)CCCC(OC(=O)C([O-])(c2ccccc2)c2ccccc2)C1,2,2.619,CC[N+]1(C)CCCC(OC(=O)C([O-])(c2ccccc2)c2ccccc2)C1
9715,0.5736127151776713,0.7306857390292832,0.0271343454937746,0.3565543162388908,0.3871718276114666,0.0463723883333125,0.0089334053141741,0.0192555244258924,0.3472722604695052,0.461877423632449,0.0103079165089854,1.0,0.6656165441227379,0.3591312400254641,0.2165693796044419,0.9592462675140015,0.0059250464290919,0.4031036490582268,0.024618810725382,0.0568285506798531,0.8567334803914899,0.0186706768388029,0.030866337610067,0.0508803414741729,0.0349164124699611,0.0074047847574889,0.0348522975196375,0.4878937369040016,0.0947651221762605,COC(=O)c1ccc(NC(C)=O)o1,2,2.183656502,COC(=O)c1ccc(NC(C)=O)o1
7844,0.4426135415920949,0.9378638270466269,0.0244779191987173,0.0243851523324947,0.4126566197898799,0.0572605691101522,0.1391438554961813,0.0314403350724544,0.3491093516711009,0.4608072858977469,0.0377457108392592,0.8540869626597021,0.6883578896829837,0.3620201142364708,0.1790488663121408,0.8419500031597246,0.0119582399674988,0.4116999036524714,0.0348197769436611,0.0280895348853616,0.8565904074196358,0.0109890109890109,0.0453593327627074,0.037655665811731,0.0145070877644708,0.020943894060989,0.1745771087887692,0.4878985895896698,0.0,CCOP(=O)(OCC)SC1CCOC1=O,1,3.007,CCOP(=O)(OCC)SC1CCOC1=O
5351,0.5732573493947475,0.7069577347932752,0.024367069815317,0.3221314088637139,0.2911396765264202,0.0353011962482369,0.0035846694353216,0.0267669249068169,0.347337652507924,0.4629890319831525,9.134120781371808e-05,1.0,0.6464757528202014,0.3640384058718175,0.1293811717083056,0.982985675431264,0.006048062309157,0.4317253200064446,0.0221080799554605,0.0311036371654511,0.8565355353860507,0.0,0.023726952259339,0.0105399478433887,,0.0,0.034841574860362,0.4879379383179358,0.1318650835535605,COCCOC(N)=O,3,1.075941257,COCCOC(N)=O
11829,0.4425844994600847,0.7500139241544674,0.0251786456580692,0.2753903036737104,0.462464333228137,0.0480779788084048,0.01115511013753,0.0239720485417469,0.3472624789492616,0.4379355625575452,0.0584224106444807,1.0,0.5230083675082043,0.3570624889316598,0.1698284444343655,0.949088685904762,0.0118500928581839,0.4149736192392065,0.0228444173057236,0.0,0.8565853771508936,0.0084593446035109,0.0239385415884036,0.1668029443872545,0.0628104440521866,0.0060459814369954,0.0348570887263596,0.4878636074749147,0.0,CCCCC(CC)COC(=O)c1ccccc1C(=O)O,2,2.317483307,CCCCC(CC)COC(=O)c1ccccc1C(=O)O
4216,0.5735998104904099,0.7411219995753315,0.0360973099229992,0.2855398737392349,0.4978082965197029,0.0613412739153838,0.0112184517148524,0.0351393984798945,0.3543467847661093,0.4553601607678889,0.0377045891671313,1.0,0.5908147201253622,0.3572209828800898,0.2007871656480671,0.94983377436205,0.0060587090966886,0.4198213487637232,0.0327508485838975,0.0550633054280542,0.8541662510378393,0.0426960609654071,0.0377160059131471,0.2422219512252929,0.0921264118887012,0.0178767317879835,0.0347970256744216,0.4881464247174251,0.0519817178211859,CC(Cc1ccc2c(c1)OCO2)NCC(O)c1ccc(O)c(O)c1,2,2.583294459,CC(Cc1ccc2c(c1)OCO2)NCC(O)c1ccc(O)c(O)c1
4948,0.5884806095028432,0.7305081401771176,0.0332191848611413,0.2698181376794247,0.443126742994536,0.0231092936466027,0.135864503813081,0.0346750477594307,0.3472624452323811,0.5108019639157048,0.0205244918101572,1.0,0.7394578333541386,0.3591259006002534,0.2077925579411064,0.8453299932985251,0.0048868076169572,0.4417326567831615,0.0416659183563513,0.0572634389105794,0.995201315964433,0.0213732616280705,0.0508620430472247,0.0661369661432305,0.011975337097903,0.0079775468517719,0.1745121584905937,0.4852855637884362,0.2816988655530107,CCN(CC)C(=S)N/N=C/c1ccc([N+](=O)[O-])o1,2,2.556807276,CCN(CC)C(=S)NN=Cc1ccc([N+](=O)[O-])o1
12876,0.5958529620597333,0.7651916514175979,0.02182149290366,0.3165499995857183,0.5232029724518716,0.0244962839219488,0.0117341810421093,0.0211459146983685,0.3473600100092213,0.408172812328624,0.0095658209163945,1.0,0.5544995924879078,0.3568607302985196,0.2614641638225254,0.9482063750866871,0.0059250464290919,0.4904941357328113,0.0197984949982938,0.048677497658882,0.8556555564337858,0.0506456496684191,0.0260171665031414,0.3786814867307723,0.128102840976217,0.0329536080266577,0.0348386349295539,0.4879526801141328,0.1022541337152242,O=C(O)Cc1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1,0,4.43556139,O=C(O)Cc1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1
9585,0.574062198968232,0.9378649980173904,0.0221065341752607,0.0157231592823778,0.4741238310282479,0.0461088476255224,0.1437062723165387,0.0362571338491718,0.3489242325067527,0.3989472917297404,0.0295314241124171,0.8832113830214798,0.7440207891652302,0.3570662153158417,0.2396066772781191,0.8235012348931786,0.0056513233957859,0.5283393962406238,0.0441946085738402,0.0311036371654511,0.8558975433529171,0.0549442366136861,0.0518357336623793,0.1093910777634821,0.0557983532057155,0.022339848892235,0.1749161575517948,0.487971617193064,0.0660093439906932,COP(=S)(OC(C)C)SCN1C(=O)c2ccccc2C1=O,0,3.839329696,COP(=S)(OC(C)C)SCN1C(=O)c2ccccc2C1=O
877,0.5736901651809589,0.4998472771394976,0.0127714325303351,0.3218307676528364,0.2013510263114029,0.0126340903972739,0.0035937003797335,0.0256438682279034,0.3524658694710767,0.2511783211145825,9.134120781371808e-05,1.0,0.5572116835898746,0.3639896379105414,0.0749787823296634,0.9830284335214672,0.0,0.6596480379643379,0.0115874355704818,0.0286317194552897,0.7110137503056524,0.0,0.0116230993107837,,,0.0,0.0347352942159189,0.4883122738641352,0.2272717205897292,CNCCO,2,1.632913735,CNCCO
2538,0.5756841021847643,0.7399635992226143,0.0061758942180169,0.2980375887693526,0.3863653007751711,0.0,0.0660272586090893,0.0256721237898299,0.3528739602349873,0.3267355978964444,0.0103079165089854,1.0,0.5828220061871573,0.3572019747340242,0.1984874028463797,0.9497466720539488,0.0,0.474205226499006,0.0056033476410265,0.0836365065494514,0.7153872697654732,0.0161929921688284,0.0190890987327526,0.0845022870026614,0.0239506741958061,0.0052359735152472,0.2040017833727492,0.5352712974421315,0.1918796490816454,Cc1cc(Cl)ccc1/N=C/N(C)C,1,3.09,Cc1cc(Cl)ccc1N=CN(C)C
11255,0.4422713896649648,0.7078321445004139,0.0104119242265286,0.3015988798992035,0.4898979695489008,0.0235816948864559,0.0098434791255352,0.0127756549743119,0.3491235871878982,0.3898099440037839,0.1152692888959659,1.0,0.4428655862089076,0.3585126404286193,0.1328862608143506,0.9562392804851864,0.0,0.409838376128569,0.0094466694204486,0.0280895348853616,0.8565186522241872,0.0,0.0121549821819976,0.0348242140038677,,0.0,0.0348393282571119,0.4879541955218469,0.0,CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC,3,1.521784793,CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC
9712,0.5736706773807037,0.7033585083911597,0.0150636394227914,0.2883698153226151,0.4279343315061026,0.0,0.0071504069411146,0.0194021746128567,0.3524240717386263,0.2274456850192139,0.124184549543271,1.0,0.4257214781615338,0.3609919635455896,0.0855162407847495,0.9683681013487648,0.0,0.6601679231158345,0.0136671395987859,0.0550633054280542,0.5697759206251721,0.0,0.0121637485659134,0.0250588504318571,,0.0,0.0174631562991299,0.5356669233272933,0.1346823414340293,CCCCCCCCCCCCNCC(C)N,1,2.9374659480000003,CCCCCCCCCCCCNCC(C)N
4632,0.5741525043375229,0.9412301830958792,0.0335161028523921,0.0315729240233161,0.4821268365589055,0.0325460239323564,0.1359127632155743,0.0466680294183839,0.3468337096181706,0.4290433393973604,0.0453958474279752,1.0,0.7022680688414147,0.3574285741358669,0.184343743009907,0.8463987904426854,0.0099489743934044,0.3774692575305117,0.0334189400334045,0.0816021877400204,0.8550573776275449,0.0333500714273318,0.0508511209215314,0.1227490620604477,0.0517037519942984,0.0326336685781019,0.2040017894213079,0.4879704600975127,0.1684243686924502,CCN1CCCC1CNS(=O)(=O)c1cc(Cl)c(N)cc1OC,2,2.365323221,CCN1CCCC1CNS(=O)(=O)c1cc(Cl)c(N)cc1OC
6096,0.4401158864118735,0.9365881520418636,0.00730814149132,0.0262500524144633,0.3731523648714655,0.0219008117552745,0.6409743102600933,0.0230910514654237,0.352465869471077,0.4209518638166668,0.0097520248188984,1.0,0.5752187470863299,0.3574727089356103,0.1976898044411337,0.4905672164443683,0.0084974401027339,0.4695561584905541,0.0066306280418814,0.0622072743309023,0.8535333689738634,0.0044862449501523,0.0197383390745902,0.0392661070671372,,0.0069812980203296,0.1399236587285868,0.4882608856720064,0.0,CO[Si](C)(OC)c1ccccc1,2,2.310409903,CO[Si](C)(OC)c1ccccc1
5141,0.5741102101968474,0.7304310854188729,0.0285793463845285,0.3262827212295275,0.3523513388111225,0.0237243870493498,0.0094230093468929,0.0121308184724342,0.3472596850583215,0.4031190527448156,0.029998971518738,1.0,0.6331648046779079,0.3585990387326104,0.1530846651045459,0.9566088985185194,0.0118497788694004,0.559418164850361,0.0259298503978017,0.0243809785274503,0.8558274982495818,0.0,0.0233919076191138,0.0387262411977756,0.0239506741958061,0.0,0.0348150215602251,0.4879712275680486,0.2053753532675265,C/C=C(/CC)C(=O)NC(N)=O,2,1.796,CC=C(CC)C(=O)NC(N)=O
5519,0.4402916227887754,0.5129937598890505,0.0109622122369801,0.310897008485358,0.4054099697048289,0.035158504085343,0.0060642524191133,0.0401353642613694,0.3524254231373009,0.2920603978236336,0.0584224106444807,1.0,0.4721221221580326,0.3619094534081708,0.0975397970028593,0.9728200655389346,0.0,0.4936364680097778,0.0099459420628221,0.0578070073658518,0.8535648212127462,0.0,0.0197970389884226,,,0.0,0.0347725099158393,0.4881885721918335,0.0,CCCCOCCOCCOCCCC,2,1.748062732,CCCCOCCOCCOCCCC
1012,0.4413913931926883,0.5017655201571292,0.0067578534808685,0.3186941413433051,0.2013510263114029,0.0118621935246749,0.0059367050767386,0.0064171610508044,0.3417829198370827,0.3115789204416103,0.0292568759261472,1.0,0.4827784193909291,0.361874305627421,0.1098317937321033,0.9725237452851015,0.0,0.5330619711315867,0.0061313553995079,0.0280895348853616,0.8546090697894742,0.0,0.0055860703502872,,,0.0,0.0348049367619733,0.488021303629517,0.0,CCCC=O,2,1.235763404,CCCC=O
5899,0.5916762453918316,0.728302870433686,0.0209426156495575,0.3590062369423146,0.3394917832241124,0.0128832962891735,0.0106749154843457,0.0053265096008979,0.3418154452942153,0.3207228828463093,9.134120781371808e-05,1.0,0.7058237977752084,0.3574518831437918,0.2378284734899595,0.9510938469284488,0.0,0.6202869391259591,0.0190010955263016,0.0,0.8586017080340336,0.0051802694592421,0.0244626490664987,0.0392661070671372,,0.0069812980203296,0.0349016409829071,0.4858609763764521,0.2450831229226143,O=NN(O)c1ccccc1,1,2.841422359,O=NN(O)c1ccccc1
12046,0.5743432348538449,0.7542677520092235,0.0166313664165957,0.1188469217572663,0.5067922804413898,0.0353011962482369,0.1356458059154477,0.0520765492140202,0.3491305490899668,0.4682984614247552,0.0145387629168595,1.0,0.6259189261762461,0.3574210087090631,0.2120075976985675,0.8492504247470004,0.0,0.4323059333938605,0.0241770083152242,0.0714648214917244,0.8565526416775389,0.0324013516418952,0.0403735993204363,0.2131532048878898,0.0708467183398627,0.0195428838084158,0.17450170181884,0.4879387611565278,0.1068466764609972,CN(C)CCOCCOC(=O)N1c2ccccc2Sc2ccccc21,2,2.378353076,CN(C)CCOCCOC(=O)N1c2ccccc2Sc2ccccc21
2086,0.9965229392086944,0.9361512470695604,0.0113541439854312,0.2288618544691885,0.4162647643527839,0.032587057488373,0.2091795155535605,0.0101390340728975,0.3531227048010586,0.5008143516439485,0.0194215811479027,1.0,0.7690607265196272,0.3571339935685902,0.3072479675257674,0.9492887261223896,0.0119117249191058,0.5683877755091954,0.0103015391246565,0.0195670613903706,0.9966163936618464,0.0464824107998805,0.0363568342692192,0.0785322141342744,0.0668855020008918,0.0146011074366958,0.5908965426024188,0.4131886529068684,0.1710534352380516,Cc1cc2[nH]c(C(F)(F)F)nc2cc1Br,1,3.559205308,Cc1cc2[nH]c(C(F)(F)F)nc2cc1Br
9766,0.5747130739024031,0.751315666044613,0.013111898493636,0.287746225800624,0.4292305752918071,0.0126340903972739,0.0114312191899292,0.0102629168962169,0.3548511665891991,0.3328410909879679,0.0280472329272353,1.0,0.5304087635502232,0.3570082420999208,0.232271328321076,0.9488759720216136,0.0060587090966886,0.535595199927805,0.011896338068641,0.0785581194665064,0.7136532365222273,0.0216396650564988,0.0127115186930563,0.2248147063834186,0.0847490548143754,0.010729178520388,0.0347353522079365,0.4883121864401889,0.0791476487120896,OC1c2ccccc2CCc2ccncc21,3,1.324782071,OC1c2ccccc2CCc2ccncc21
9191,0.9956564971686016,0.7670305124862671,0.0295215661434311,0.2860293507273292,0.5027415842155939,0.0353586364180732,0.0116863270961874,0.0423397670675447,0.3472940229872416,0.4565405197851254,0.0279555612722805,1.0,0.6719432710394201,0.3565503470017134,0.2190828259234481,0.9466669609632448,0.0170876751577291,0.4469659192962576,0.0267847201020096,0.1916315716551994,0.9951934103310156,0.063979683914616,0.044802930005685,0.2544229192417795,0.156047894682734,0.0515735883217041,0.0608287863247438,0.4132595037852669,0.1686777338862725,O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O,3,1.645221779,O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
2881,0.5740525878170188,0.727231511130715,0.0080405392030721,0.3340393773966218,0.3162189437773119,0.0118621935246749,0.0082360579458075,0.0242192931670989,0.3417135014022081,0.3532249989280318,0.0205244918101572,1.0,0.5375902559940393,0.3596576665577393,0.1252523919647303,0.9617578470010318,0.0,0.500412300810307,0.0072951276018749,0.0572634389105794,0.8556520090091415,0.0,0.0126132984618479,0.0243960032341917,,0.0,0.0348051183835756,0.488020870511111,0.1442622713687235,C=CC(=O)N(CC)CC,2,2.234038818,C=CC(=O)N(CC)CC
5273,0.595630627535358,0.9378603327701406,0.0175142025772481,0.0157229885417656,0.4538088889875378,0.0223844605761725,0.1437072175317939,0.0295440076786129,0.3417662451439466,0.3761633614744921,0.0354168654140127,0.8979640260965447,0.772991442736532,0.3597047751699295,0.2297468824686261,0.8234996255063766,0.0056513233957859,0.5302497231274803,0.0592589931933693,0.0251673370741379,0.8535576474275959,0.0155408083777263,0.0598434986138084,0.0351916988357081,0.0072535438822354,0.0257489022073329,0.1749170634637734,0.4882728648521763,0.1337883280423187,C=CCSc1nnc(CSP(=S)(OCC)OCC)s1,1,3.188,C=CCSc1nnc(CSP(=S)(OCC)OCC)s1
6579,0.442958606280367,0.9401196540302944,0.0275817019339258,0.02440760385698,0.4195828814244763,0.0545053967942716,0.1391448298453867,0.0393760176916143,0.3467422896436983,0.4583504716833259,0.0307410671113289,0.8552939282581106,0.6814397686664871,0.363746713695307,0.1586806209109565,0.8419523402421171,0.016511542852738,0.5115533919450816,0.0406458217345234,0.0503346741482759,0.8552335038550675,0.0,0.0512289197425728,,,0.0,0.1745802849956573,0.4879211330507766,0.0,CCOP(=O)(OCC)SCCS(=O)(=O)CC,0,5.184157759,CCOP(=O)(OCC)SCCS(=O)(=O)CC
4938,0.5741376794114437,0.9379814486344704,0.0049367564678635,0.2455908522490857,0.4720537443369652,0.011719501361781,0.0114350213046949,0.032050997865192,0.3526837848640789,0.3341889334321142,0.0738437686300031,1.0,0.4847508895870477,0.3568946356212781,0.16232189062624,0.9483030727159506,0.0,0.375092623309277,0.0044790862233077,0.0501208538930757,0.8535876569559108,0.0531104903450258,0.0135147502653696,0.2452570764521492,0.0628104440521866,0.0354681610608245,0.0347571878902941,0.4882211856517479,0.0676797454084418,COc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(C)CC3,1,3.049800878,COc1ccc2c(c1)C13CCCCC1C(C2)N(C)CC3
13126,0.4434212633394245,0.7577982223739326,0.0379936261604544,0.3288276472496019,0.4136616759347761,0.0826072781840428,0.0086427452059953,0.0241997010826053,0.3468282926253964,0.5300491033206177,0.0205244918101572,1.0,0.6137949483448861,0.3592992849095767,0.2728604310999737,0.959716315158378,0.0351331138751039,0.4547841473387847,0.0344713636608537,0.0605793367357737,0.8578147748550802,0.035536121523511,0.0427729542532668,,0.0962106536458378,0.0090689721554932,0.0348963731588804,0.4878195959649948,0.0,CC(=O)OC1=C(OC(C)=O)C(=O)OC1=O,3,1.5530000000000002,CC(=O)OC1=C(OC(C)=O)C(=O)OC1=O
3673,0.4413993590454963,0.7060793893070243,0.0067578534808685,0.3759719808083982,0.1611874666934929,0.0118621935246749,0.0056233676361053,0.0059087712177403,0.3456152977630563,0.2858768099248252,0.0205244918101572,1.0,0.5048191033865701,0.3621034439707219,0.1143505040082547,0.973222382621582,0.0,0.5178610303102285,0.0061313553995079,0.0,0.8556360889375108,0.0,0.0053893374173512,,,0.0,0.0348050458268737,0.4880212250354454,0.0,CC(C)=O,3,0.911241739,CC(C)=O
5677,0.5817134144683729,0.7459102369307281,0.0290702507967299,0.3150687884561725,0.4257286263102728,0.0239002950862021,0.0055014670624063,0.0528533496997025,0.3473809083873164,0.471024375531303,0.0097486974477096,1.0,0.6834974807523583,0.3620224003953737,0.1776590999285653,0.974193401281498,0.0048868076169572,0.4232225791230716,0.026375244697473,0.0858951583658691,0.9952011894632058,0.0277177700807037,0.0460596342229965,0.0323441772912851,,0.0186923354757301,0.034959509571853,0.4852871982457627,0.3301024184262076,O=[N+]([O-])c1cncn1CCN1CCOCC1,2,2.167040993,O=[N+]([O-])c1cncn1CCN1CCOCC1
1946,0.5742381993142109,0.7479432513266261,0.0116946099487321,0.3347900441273711,0.4128135224901947,0.0235816948864559,0.010925054456588,0.0319148709739031,0.3417650679194667,0.3846481386521328,9.134120781371808e-05,1.0,0.5661285829396122,0.3572527293221169,0.186830244463846,0.9500188192412674,0.0,0.3855279873451851,0.0106104416228156,0.0616637058756298,0.8556707933500947,0.0094099417609976,0.019080025599923,0.0928106571013377,0.0345428495674741,0.0060459814369954,0.0348068786832764,0.488010050363193,0.0828749809493944,C=CCOc1ccccc1C(=O)N(C)C,2,2.443066257,C=CCOc1ccccc1C(=O)N(C)C
3226,0.4408953675882185,0.7051151795129793,0.0109622122369801,0.2911350890331166,0.3801750143657662,0.035158504085343,0.0065263058460256,0.0341530415696528,0.3524254089495691,0.3492917716259771,0.0574873158318387,1.0,0.4836880229447246,0.3613932173152219,0.0980147177213608,0.9703155827231504,0.0,0.4986695206642541,0.0099459420628221,0.0911107780138282,0.8540376709978599,0.0,0.0190127254974229,0.0209959365459228,,0.0,0.0347931509873806,0.4881329403678037,0.0,CCCCCCOCC(OC)OC,3,1.404338726,CCCCCCOCC(OC)OC
12678,0.3468790290240473,0.934969698303022,0.0,0.2403222906319594,0.2419520091259402,0.0,0.0665449984669589,0.0038963932591804,0.3522354774096073,0.2995817870707862,0.0253786122278261,1.0,0.5999106173045115,0.3625009883327846,0.2696953762564129,0.9750255344298772,0.0037644165305748,0.7305415025941886,0.0,0.0,0.5706539972069173,0.0,0.0164558838990805,,,0.0,0.2040281718769551,0.794011574946792,0.0,CCC(Cl)(Cl)Cl,3,1.29585293,CCC(Cl)(Cl)Cl
6537,0.5766956250377293,0.9398741320078424,0.0696094538688414,0.0328896808527594,0.4613877273372819,0.0208265225705754,0.135923331384267,0.0313492687405452,0.3457064647520481,0.4598564665703302,0.0180546558295065,1.0,0.7851013008377786,0.3612593397757591,0.2165519995918043,0.8451085696673802,0.0101336330488207,0.5661556318621922,0.0853971731829528,0.101960676755594,0.8550245808109882,0.0145902112202397,0.0739343314263628,0.0647063661268101,0.021021307868827,0.0198625809868909,0.1745557251642382,0.4879901625630554,0.3991968087781442,NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1,2,1.920869378,NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1
803,0.4423329424588149,0.709890012530891,0.0171697777073972,0.3109205594166124,0.3505428552765658,0.0354438884111308,0.0061363438111544,0.0186218507747396,0.3472780356004442,0.4086118775166407,0.0489479309358998,1.0,0.5305693726656868,0.3617305991763145,0.1372206048099055,0.971367837824671,0.0059250464290919,0.410828412078857,0.0155780248199565,0.0,0.8565767196511687,0.0,0.0179074483027666,0.0381548734403403,0.0072535438822354,0.0,0.0348438742803946,0.4879132125891313,0.0,CCCCOC(=O)CC(C)=O,3,1.1991548159999998,CCCCOC(=O)CC(C)=O
5778,0.9960893907758444,0.9376973037420572,0.0353688711177972,0.2552618873239776,0.3695623153104245,0.0462209889141975,0.0068652185957812,0.0299695679739405,0.3472825861259326,0.4502363721533608,0.0366947672060251,1.0,0.7389322166964564,0.361010628698849,0.1416846244410931,0.96841481665318,0.017800707717781,0.5857773920581454,0.0320899409134174,0.0,0.995618768791648,0.0,0.0338627844903664,0.0268512759476997,0.0072535438822354,0.0,0.0608525303956236,0.4132240712403909,0.1790681003738312,NCCCC(N)(C(=O)O)C(F)F,3,1.385415595,NCCCC(N)(C(=O)O)C(F)F
4238,0.5956304671477872,0.7395907133738479,0.0138601318315881,0.3385526940154302,0.4022846985419838,0.011719501361781,0.0109707920947774,0.0103709377474063,0.3548293664026617,0.3732147762814862,0.0103079165089854,1.0,0.59696262034516,0.3572169273594635,0.2412142332724818,0.949861663877747,0.0,0.4334236470191176,0.0125752051866884,0.0536485676304989,0.8539665746648515,0.0188507852378826,0.0202099910465326,0.0991387653535821,0.0239506741958061,0.0102347602491933,0.034752750411477,0.4882401370933625,0.179987732947685,Cc1ccccc1Oc1cccnn1,2,1.78005385,Cc1ccccc1Oc1cccnn1
700,0.4408166481679552,0.7297197742315605,0.00730814149132,0.2931031247423416,0.4442782714155241,0.023439002723562,0.0112602929093449,0.0207954452883005,0.3524254429736868,0.335130014418717,0.0574873158318387,1.0,0.467973991859375,0.3570209526597281,0.1492220471012438,0.948940365368568,0.0,0.5086770857568551,0.0066306280418814,0.0622072743309023,0.8539683566345033,0.0063445084526332,0.012490267205285,0.1360056698485137,0.0239506741958061,0.0069812980203296,0.0347880977457906,0.4881817081258974,0.0,CCCCCC(=Cc1ccccc1)C(OC)OC,3,1.52003088,CCCCCC(=Cc1ccccc1)C(OC)OC
6807,0.5753226466361359,0.7445179535005404,0.0163502840515449,0.2859179442440379,0.4497157631591146,0.0109284999221816,0.066027344272284,0.0310564002835185,0.3545089499716003,0.4038775721227928,0.0286976568648714,1.0,0.6431270165149335,0.3573878599282248,0.2077441253507514,0.9506047886777076,0.0,0.41068978473297,0.0148345036906664,0.1342995450124552,0.855744600846658,0.0453481834639409,0.0338370021084438,0.1484606022808247,0.0454158939625406,0.013193130552095,0.2040017853886259,0.4880123749356516,0.2199029766421432,CC1CCN(c2nc3cc(Cl)ccc3o2)CCN1,2,2.363765627,CC1CCN(c2nc3cc(Cl)ccc3o2)CCN1
10824,0.995655683643938,0.7108304744153059,0.0162829826401947,0.3362264016394008,0.3708690543713454,0.0227245460207992,0.0106771864652092,0.0127812991995425,0.3490399593828155,0.4106295819774189,9.134120781371808e-05,1.0,0.6997466075468884,0.3574519127389101,0.2118807709606583,0.9510939434175288,0.012488484332974,0.5647182414119285,0.0147734415689373,0.0,0.9949609832774972,0.0063445084526332,0.0246417360061036,0.0586512983960379,0.0048356959214902,0.0069812980203296,0.0608287472943992,0.4132596701396982,0.2077924954403204,O=C(CF)NNc1ccccc1,0,4.266709714,O=C(CF)NNc1ccccc1
5364,0.4397438289813538,0.7051010685137383,0.024026603852016,0.0553521342567758,0.2688426195880703,0.0379022711918217,0.1357361063405481,0.0348001167168828,0.3524658694710766,0.2849120549585619,9.134120781371808e-05,1.0,0.6322821427865296,0.3673270289446087,0.1280734582109692,0.8676051823160801,0.0078628542142098,0.69558391042915,0.0266805553061187,0.0,0.7113197632336967,0.0,0.0237322699891807,,,0.0,0.1650528949880501,0.4882608856720064,0.0,OCP(CO)CO,1,2.843267782,OCP(CO)CO
6892,0.5769792283574666,0.7288225468705167,0.0141808032621389,0.2862480167781021,0.4553452427597746,0.0,0.0111961728766518,0.006170181927118,0.3253647940541133,0.3377248286020693,0.0376129175121765,1.0,0.4866216358615258,0.357241130098993,0.2100818276010749,0.9500359594960832,0.0,0.5097894999980269,0.0128661482372802,0.0264315859727644,0.7230455657821541,0.0115247779118753,0.0124743950604845,0.1848996020454288,0.0349164124699611,0.0139625960406593,0.0177833598046462,0.5348751102921849,0.1235828020382641,CC(Cc1ccccc1)NC(C#N)c1ccccc1,0,3.823351077,CC(Cc1ccccc1)NC(C#N)c1ccccc1
5718,0.5742481528041139,0.7438953078588147,0.0166313664165957,0.2868921636015051,0.5496582164976894,0.0353011962482369,0.0125503075145518,0.0629493155534611,0.3491140862262851,0.4015172954787391,0.0286976568648714,1.0,0.5410692897387774,0.3558940981866709,0.1928246227379158,0.9434197480772154,0.0,0.3751075500086235,0.0150895278461234,0.1717903167317382,0.8565401552222246,0.041306921852723,0.0336243127064686,0.2805365179042626,0.0730834559761208,0.028336011637416,0.0348415049288987,0.4879384207232655,0.0871238635090277,COc1ccc2cc(C(C)C(=O)OCCN3CCN(Cc4ccccc4)CC3)ccc2c1,2,2.594657687,COc1ccc2cc(C(C)C(=O)OCCN3CCN(Cc4ccccc4)CC3)ccc2c1
5611,0.5742295406353908,0.9365859382613948,0.0092915536728755,0.2648199678662214,0.4552611736849306,0.0126340903972739,0.0115998100437263,0.0244267053658224,0.3524223834603191,0.3360482321450687,0.0870287263015384,1.0,0.4685113437037543,0.3567368492409506,0.1284844159258673,0.9475170663136924,0.0,0.5351131054388236,0.0084301646881341,0.0286317194552897,0.7122937348212134,0.0132215227408378,0.0125576255293483,0.085247487372134,0.0512502846513989,0.0045344860777466,0.0347354131673547,0.4883121132910566,0.0658950715144965,CN(C)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,1,2.766480447,CN(C)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
937,0.4395932249827894,0.7564060923549859,0.016017735901344,0.2757510833405354,0.5337607467180168,0.0252681807945478,0.0119484191044713,0.0103867997195363,0.3544952497341426,0.345797006823793,0.1422085368365268,1.0,0.4493620078577787,0.3566667065652791,0.1664039758955229,0.9471689458063908,0.0,0.5908781671886618,0.0145327849715342,0.0280895348853616,0.7124208776827291,0.0424431474691672,0.0119442374405527,0.4507618012889771,0.2045180528542284,0.0534976807004272,0.0347447187847215,0.4882607461041857,0.0,Cc1cc(Cc2cc(C)cc(C3CCCCC3)c2O)c(O)c(C2CCCCC2)c1,2,2.154440899,Cc1cc(Cc2cc(C)cc(C3CCCCC3)c2O)c(O)c(C2CCCCC2)c1
12114,0.574760084641248,0.7565521570366819,0.0345335418357449,0.2799936650846513,0.5154343338864389,0.0591682754604807,0.0111578137829988,0.0782467058658259,0.3488802655581647,0.3989255978367782,0.0279555612722805,1.0,0.6494676478699815,0.3570662153158424,0.2218900309548375,0.9491195514329188,0.0177238071515996,0.4962253597664827,0.0313320522260735,0.1134425086813027,0.856240063132639,0.0766165325996493,0.05267262251727,0.2338716356816943,0.1190874738382331,0.0385098123685673,0.0348388846468469,0.4879701352087723,0.1607305810375434,O=C1CC(N2C(=O)c3ccccc3C2=O)CC(=O)N1CN1CCOCC1,3,1.650023244,O=C1CC(N2C(=O)c3ccccc3C2=O)CC(=O)N1CN1CCOCC1
5733,0.9956559633474502,0.711622385820905,0.0103010748431283,0.3566402300868335,0.2987411711330998,0.0108623524961243,0.0106874283541609,6.257541731269304e-05,0.3544878623437216,0.3404632632081646,9.134120781371808e-05,1.0,0.6202473878658852,0.3574378053716648,0.22253463993741,0.9510280810555228,0.0,0.6302700187962755,0.0093460965140712,0.024880933399369,0.9951917528890362,0.0146520146520146,0.011613141528932,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.0608287580075224,0.4132597270714505,0.1366223908525117,Nc1ccc(F)cc1,1,2.422539034,Nc1ccc(F)cc1
4107,0.595851125252407,0.9378659788035404,0.021120766444308,0.0244085259694245,0.482369497256643,0.0336788742236962,0.1391439477168614,0.0224437929214639,0.3516177948543033,0.4995759779498942,0.029998971518738,0.8535583944643479,0.7575492344356972,0.3574478915183436,0.2274513304627352,0.8419626201330871,0.0067472271147498,0.4601420335884412,0.0317738546362313,0.0471401377479595,0.8547028955080688,0.0279077001960329,0.0533313831194901,0.1092881301539785,0.011514283189158,0.0126354842021883,0.2040017910436416,0.4881258126636716,0.1218281246277698,CCCSP(=O)(OCC)Oc1cnn(-c2ccc(Cl)cc2)c1,1,3.182521794,CCCSP(=O)(OCC)Oc1cnn(-c2ccc(Cl)cc2)c1
4089,0.4423409190813914,0.7534835824319321,0.0171697777073972,0.2641460561700088,0.5646687502950704,0.0354438884111308,0.0122320102119767,0.0119430526340635,0.3489167115798608,0.4240013181972036,0.0365050688569554,1.0,0.4796377895509067,0.3566059369217962,0.2601233540702465,0.946913414594665,0.0117990747112911,0.4455373570939526,0.0155780248199565,0.0258894014028364,0.8566753948144332,0.0609235382283531,0.0187643909713749,0.6051211928974487,0.2716857727689467,0.03739458034158,0.0348440840598115,0.4879131843768448,0.0,O=C1Oc2ccccc2C(=O)C1C1CC(c2ccc(-c3ccccc3)cc2)Cc2ccccc21,0,5.34687108,O=C1Oc2ccccc2C(=O)C1C1CC(c2ccc(-c3ccccc3)cc2)Cc2ccccc21
303,0.4427793872251095,0.9409826227696144,0.0135157069617371,0.0297595746767255,0.3570856179477237,0.0208265225705754,0.1360859350492311,0.0085720004606992,0.3457896678602566,0.4276733283133736,0.0175316273635084,1.0,0.7307781027006954,0.3572277518861295,0.2763644270709316,0.8460505497750338,0.0089837143566139,0.5500162802280311,0.0152727142113108,0.046732858097674,0.8550181826757982,0.0109890109890109,0.0238713740028739,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.2040283808880947,0.4879911016477952,0.0,Cc1ccc(S(=O)(=O)Cl)cc1,2,1.609993234,Cc1ccc(S(=O)(=O)Cl)cc1
3617,0.5736091357905122,0.7403782379903671,0.0219323422870603,0.2980417766780097,0.4235021077697186,0.0354438884111308,0.0660272945087951,0.0190674388099969,0.3472623607713566,0.3714212917577194,0.0197823962175663,1.0,0.6788516993456919,0.3574358094539395,0.2289472662229426,0.9508288319390544,0.0,0.3780180614883859,0.0198990679046712,0.0219728006738215,0.8558429007655959,0.0144410045370474,0.0303013440198671,0.1081249539072343,0.0510179336975878,0.0052359735152472,0.2040017847104774,0.4879712936007919,0.0787159759214723,COc1ccc(Cl)cc1NC(=O)CC(C)=O,2,1.94373934,COc1ccc(Cl)cc1NC(=O)CC(C)=O
8536,0.5764013627056024,0.7439129591422438,0.030182703537283,0.3312387473016708,0.4843945839694107,0.0353011962482369,0.0110616865828265,0.0234857872810496,0.349039180135996,0.4670133764223444,0.0098403691026644,1.0,0.6386230114508566,0.3572747987737804,0.2387912007173454,0.950178729422806,0.006048062309157,0.3852215121986897,0.0273845656507605,0.0265388823119662,0.8565399615317177,0.0428592405105779,0.039220696153839,0.1668153636984154,0.0635420364633502,0.0222838928945261,0.0348427696864021,0.4879351471362181,0.1751180337600221,COC(=O)Nc1nc2ccc(OCc3ccccc3)cc2[nH]1,2,1.820002846,COC(=O)Nc1nc2ccc(OCc3ccccc3)cc2[nH]1
9421,0.5740558984672359,0.7416430090849151,0.0264613313802727,0.2981314905346078,0.4980662839266643,0.0480779788084048,0.0660274804759467,0.0310336329198736,0.3472484119490667,0.3951674893729907,0.0190403006249754,1.0,0.6342553221494431,0.3572628702789164,0.2340117790905551,0.9499815875287512,0.0059250464290919,0.3751054812848238,0.0240081895080907,0.127913737243283,0.8558593162831739,0.0209656213887604,0.0368091831548434,0.2492708142429172,0.0500240284591129,0.012091962873991,0.2040017878305896,0.4879089324059813,0.0584721380734763,COc1ccc(N(CCCC(=O)O)C(=O)c2ccc(Cl)cc2)cc1,2,1.997259036,COc1ccc(N(CCCC(=O)O)C(=O)c2ccc(Cl)cc2)cc1
808,0.6027472232849058,0.7666322408535068,0.0927888517191551,0.2968093679599873,0.6586982617072278,0.0733541552927398,0.0661105971330304,0.032283561932142,0.3468507080702521,0.4686874764488647,9.134120781371808e-05,1.0,0.7206532304129671,0.3558915226017768,0.3223489209364273,0.9434210256752564,0.0442045788046048,0.5246175202035486,0.0841867064169105,0.1690311444564314,0.9953626613933086,0.090089498224124,0.1187558909555611,0.0,0.4449417923777732,0.0356538436926036,0.2040194160750349,0.4852275369459962,0.1737295556291366,O=C(Nc1ccc(NC(=O)c2cc3ccccc3c(N=Nc3ccc(Cl)cc3[N+](=O)[O-])c2O)c(Cl)c1)c1cc2ccccc2c(N=Nc2ccc(Cl)cc2[N+](=O)[O-])c1O,3,1.929434764,O=C(Nc1ccc(NC(=O)c2cc3ccccc3c(N=Nc3ccc(Cl)cc3[N+](=O)[O-])c2O)c(Cl)c1)c1cc2ccccc2c(N=Nc2ccc(Cl)cc2[N+](=O)[O-])c1O
4864,0.5755139045971529,0.7539443489354518,0.0096557730754765,0.3158712649270623,0.4292357402208575,0.0,0.0125073861249001,0.0191937088451067,0.6251819742688345,0.3273934425542602,0.0095658209163945,1.0,0.5014019070201389,0.3558653340818258,0.2211931502500195,0.9432924991644726,0.0,0.5257573076543649,0.0087606185233742,0.0567212543406513,0.7164422075505792,0.0272792281255062,0.0133546698015813,0.1969213064561398,0.0456588129002588,0.0198855373666443,0.0176401358327918,0.5353044144444487,0.1571105383321439,c1ccc2c(CC3=NCCN3)cccc2c1,2,2.222427423,c1ccc2c(CC3=NCCN3)cccc2c1
8442,0.6024050113445678,0.7302750480280423,0.0268493042221738,0.2920109652604431,0.4355808891076723,0.0227906934468565,0.0097943692097905,0.0110722843636215,0.3491592461628681,0.3964810653481123,0.0192231771562905,1.0,0.6510172188898388,0.3582593239620566,0.2442444482555302,0.95512974164662,0.0,0.3688802306736272,0.0243601946804116,0.0785581194665064,0.8557186263858603,0.0176865462444915,0.0324021810390928,0.1057958658255975,0.0349164124699611,0.0103442133651888,0.0348161176324075,0.4879677142714349,0.2201374011011119,CC(N=NC(=O)c1ccncc1)c1ccco1,1,3.31889582,CC(N=NC(=O)c1ccncc1)c1ccco1
3677,0.3445558732702507,0.7120847565690451,0.0,0.1191593580239737,0.3204701572930655,0.0,0.1356643919110022,0.006386438900231,0.3526843357688706,0.3099146069061581,0.0073150520623366,1.0,0.6015004005722455,0.3574705806480593,0.2745874548575283,0.8489802077972083,0.0,0.6141856463932029,0.0090874804691007,0.0433893516920389,0.5761594236879766,0.0125062767852494,0.0120794555789596,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.2040017840419865,0.7861104080412198,0.0,CSc1ccc(Cl)cc1,1,2.598388297,CSc1ccc(Cl)cc1
4818,0.1406806397174902,0.9391033636158916,0.0,0.0237631997832866,0.4775626260212766,0.0,0.1358286934793292,0.0062915580834954,0.3527311804601215,0.3830412208889949,0.0103079165089854,1.0,0.4446423272658645,0.35746750123292,0.2263468451812861,0.8653269695451552,0.0072086322140487,0.638114833560445,0.0,0.0,0.5762745870459927,0.013458734850457,0.008040102159734,0.2232007060301893,0.0217606316467063,0.020943894060989,0.1650574954313002,0.7861158473684173,0.0,CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1,1,3.163390989,CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
1149,0.4429923688355968,0.9590646198085364,0.076034759199509,0.2335226008491022,0.6511186752570775,0.1687886564052927,0.0103424529130659,0.1383853953324149,0.3490453389142208,0.4192841784656431,0.2905790280081791,1.0,0.5329059574782743,0.3584146187677617,0.1521954513694166,0.9557096973689312,0.0841929154706273,0.4193329567400374,0.0689858299958692,0.1656426217518229,0.8567225072802109,0.161271125735526,0.0893408781590513,0.4673613999440872,0.3720671752764433,0.1093090759167348,0.034900061172892,0.4878915382397535,0.0,COC1C(O)CC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CC(O)C5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)OC1C,0,4.981275925,COC1C(O)CC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CC(O)C5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)OC1C
3236,0.442604090276754,0.7082413663022689,0.0208238484530572,0.1180008028528113,0.5579093867654003,0.0471633897729119,0.1356452787556312,0.0371196818310198,0.3488704733455978,0.3958658806569387,0.2289630453989365,1.0,0.4742068114168663,0.3609925979810955,0.1153424704298943,0.8493937989320203,0.0,0.409553407390742,0.027980819309998,0.0503346741482759,0.8568339748005099,0.0,0.0315351333093178,0.0924433361923249,0.0024178479607451,0.0,0.17450170378416,0.4878635274703032,0.0,CCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC,3,2.012716617,CCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC
1831,0.4437678706420278,0.9363638445793564,0.0364377758863002,0.2546178251965285,0.5276566049734572,0.0698113910568745,0.0117669542367471,0.0239635650321191,0.3471664035659208,0.4600326530036813,0.0774529190278612,1.0,0.5626641632435884,0.3565548028934195,0.2169523612985156,0.9464991934931112,0.0351109093247975,0.3876147707799779,0.0330597510820567,0.106973085232572,0.8582277082086248,0.0430720855772835,0.0444296076185208,0.1735429711146035,0.2013919438869825,0.0119392708352356,0.0349041838582181,0.4877249856801989,0.0,CC(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1OC(=O)C=C(C)C,2,2.666913791,CC(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1OC(=O)C=C(C)C
770,0.5736907091387995,0.7290253559391828,0.0207803004810071,0.28603728860821,0.3723314129735425,0.0252681807945478,0.0109480907797414,0.0241271822383391,0.3526419915206196,0.3391481412678968,0.0090982735100735,1.0,0.5839218488785554,0.3572341068812709,0.1673346376696563,0.9499378506104056,0.0060587090966886,0.6202435533264781,0.0188538280562489,0.0286317194552897,0.7122159910315881,0.0115556796277628,0.0178346780805991,0.1025493948772267,0.0239506741958061,0.0060459814369954,0.0347446046335264,0.4882607839079729,0.096553212106371,CNCC(O)c1cccc(O)c1,1,2.6791890080000003,CNCC(O)c1cccc(O)c1
3754,0.4413921003949697,0.7042791185178282,0.0067578534808685,0.2844777495924002,0.3797070212097563,0.0118621935246749,0.0073255156709264,0.0064171610508044,0.3418092894778365,0.3164589185471926,0.0963203294788042,1.0,0.4180255570060848,0.3607880430534111,0.1000616093512354,0.9672932610590652,0.0,0.5332985259640061,0.0061313553995079,0.0258894014028364,0.8546101704683777,0.0,0.0056449545440284,0.0357603777822479,,0.0,0.0348049578451229,0.4880212371775649,0.0,CCCCCCCCCC(C)C=O,3,1.469630031,CCCCCCCCCC(C)C=O
9329,0.5741223948789751,0.7420148751008354,0.0379817494408044,0.2803334837498444,0.5541423563069487,0.0599401723330797,0.0114419944441541,0.0598355894780797,0.3472003575026714,0.4237648575498062,0.0851681925863959,1.0,0.5733302116587662,0.3570805523407575,0.1900510724294359,0.9492349294432546,0.0238441811827125,0.4114383427346384,0.0344605879923133,0.0264315859727644,0.8566583621101731,0.0425743847293718,0.0435759928179168,0.345761597343396,0.1294821028042998,0.0381900193934005,0.0348633865806517,0.4878636102589498,0.0804531789552683,CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N(CC(=O)O)C1Cc2ccccc2C1,3,1.7386874819999998,CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N(CC(=O)O)C1Cc2ccccc2C1
10909,0.574185642698567,0.9368587742508586,0.0446287535382727,0.115954865048247,0.4929782607100392,0.0482206709712987,0.1356454388969231,0.0562006649822686,0.3472123199622008,0.4274127452269302,0.1088348362821524,1.0,0.666558051745681,0.3604045297520918,0.1776299404369565,0.8493478702257128,0.0281288182566415,0.5215811291144816,0.0495788509545446,0.0207670701090875,0.8560067389689436,0.1417281524189275,0.0499836726419725,0.0699177428795546,0.0911474096230867,0.1550098005415464,0.1745017003781219,0.4879009149534791,0.1640181214260662,CC1(C)SC2C(NC(=O)C3(N)CCCCC3)C(=O)N2C1C(=O)O,3,1.833467768,CC1(C)SC2C(NC(=O)C3(N)CCCCC3)C(=O)N2C1C(=O)O
2616,0.5741026788429282,0.7385426599419299,0.0060452503018666,0.2615275243973455,0.4428123181620443,0.0,0.0098863581301112,0.0370790229110625,0.6553916682230231,0.2735158579716077,0.0747687407539091,1.0,0.4658816026069078,0.3582855595321177,0.1410456017608831,0.9551690519032636,0.0,0.5404314965030166,0.0054848152870817,0.0814948914008186,0.7120991021938805,0.0451805244279709,0.0143890291603879,0.2358744476728363,0.0737783374074686,0.0430734714992513,0.0175052873728565,0.5355664723821583,0.1593216209445744,C1=C2CCCNC2C2CC1C1CCCCN1C2,1,2.685,C1=C2CCCNC2C2CC1C1CCCCN1C2
8589,0.5769663168608836,0.7312639380029945,0.0130723094281359,0.3109212896625262,0.4567648997232381,0.011719501361781,0.0117794481167239,0.0067413735579888,0.3253624486161687,0.3456924951660262,0.0292568759261472,1.0,0.5103064537868583,0.356625668879668,0.2186972676402888,0.9470216178762092,0.0,0.3797770779265658,0.0118604191735062,0.0,0.8535993740511417,0.0188198835219952,0.0124757765659406,0.2069760129253301,0.0274887336643547,0.012091962873991,0.0347526385307336,0.488240295794294,0.0570953037512639,CCCCOc1ccc(-c2ccc(C#N)cc2)cc1,3,1.400242603,CCCCOc1ccc(-c2ccc(C#N)cc2)cc1
5979,0.4414140767341694,0.7124735864313984,0.0104119242265286,0.3546749378197762,0.3397515581940608,0.0235816948864559,0.0109109406001471,0.0136043490245445,0.3418387464144405,0.35891108814025,9.134120781371808e-05,1.0,0.5424957256426494,0.3572580971269464,0.2218255417096594,0.9500455691570512,0.0,0.3751037477333016,0.0094466694204486,0.024338748829441,0.8546373368448931,0.0103605389184842,0.0120161729435073,0.0851659693582735,0.0048356959214902,0.0060459814369954,0.034806829791393,0.4880096085201697,0.0,COc1ccc(C=O)cc1,2,1.761105643,COc1ccc(C=O)cc1
10419,0.4421958031519859,0.7665992193733339,0.0267265781191234,0.2794662799483798,0.5002914403628681,0.0354247838441305,0.066027511578358,0.0110708833688522,0.3472498617362619,0.4457564107395171,0.0285147803335563,1.0,0.5876885615697265,0.3565671410043209,0.2689977786189784,0.9464577992919864,0.0117762476968292,0.4077965738339749,0.0242488461054937,0.0759517369620196,0.8560658199165175,0.0368830730177017,0.0302509449895384,0.2966284567414502,0.1853835809591267,0.0148687571580493,0.2040017878068624,0.4879288592439358,0.0,CC(=O)CC(c1ccc(Cl)cc1)c1c(O)oc2ccccc2c1=O,1,3.263171334,CC(=O)CC(c1ccc(Cl)cc1)c1c(O)oc2ccccc2c1=O
8905,0.5749787286994661,0.7148673976223818,0.010206061085928,0.364385211695834,0.2987700250050758,0.0,0.0069225060168531,0.0101390340728975,0.3545202965712822,0.3208862528272774,0.0205244918101572,1.0,0.5477532620785761,0.3607007562147463,0.1837366804905151,0.967966740578782,0.0,0.514597718612706,0.0092598911657477,0.0542193706370654,0.7167979592993036,0.0146520146520146,0.0130755824958111,0.0298114743736508,0.0072535438822354,0.0036275888621972,0.0175933838173748,0.5353626767453015,0.3076544512811529,Cc1cncc(C)n1,2,2.089519757,Cc1cncc(C)n1
11329,0.6024030639069686,0.9414096741839544,0.0608444347671172,0.0320191762785025,0.5318697629173248,0.0768151076857966,0.1359580971426796,0.0314481511338973,0.3449566317440773,0.459339361163259,0.034971913519203,1.0,0.7310729804828384,0.3559521863915758,0.2702657441948653,0.8461010197266435,0.0249454002656345,0.5352864178664611,0.061223756757242,0.0471268450854866,0.8553421936354041,0.0385638743233987,0.0676008732417139,0.2180284315595105,0.1536712207030923,0.0145074476511775,0.174561080302078,0.4878236837961986,0.08867645146322,Cc1cc(C)c(S(=O)(=O)O)cc1N=Nc1cc(S(=O)(=O)O)c2ccccc2c1O,2,2.095883369,Cc1cc(C)c(S(=O)(=O)O)cc1N=Nc1cc(S(=O)(=O)O)c2ccccc2c1O
9902,0.5749352212782284,0.7315230973847217,0.0085472792414735,0.1184757353182525,0.3754419151059954,0.011719501361781,0.1356451338400467,0.0179688346908675,0.6192031465848746,0.3316303104596241,9.134120781371808e-05,1.0,0.6528116424533453,0.3572630614891089,0.2482083139629373,0.849390009746496,0.0,0.5234989709880276,0.0168423699287009,0.024338748829441,0.8532406403673751,0.0103605389184842,0.0201334447162319,0.0821475354546268,0.0145070877644708,0.019148600955771,0.1745016947804177,0.4882404019077663,0.1057248801948906,c1ccc(C2=NCOCS2)cc1,2,2.44053127,c1ccc(C2=NCOCS2)cc1
9349,0.5748005641049001,0.7612499518326368,0.049842633464637,0.1172272453664406,0.5268079962824161,0.0718023658577546,0.1356845851649377,0.0690774039964961,0.3468393266987035,0.4446061316833748,0.0343765038626496,1.0,0.7438176438611815,0.3586886213411925,0.2554059537353051,0.8492474878805961,0.02904454724793,0.4150483245024453,0.0633968499128966,0.155473905624758,0.8567469579641908,0.0925491508519721,0.0699537987089446,0.1588727490180737,0.1447516150610489,0.082451353572431,0.1745105912050849,0.4878635955000299,0.1404923984018767,CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)CSc3ccncc3)C2SC1,3,1.6267812730000002,CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)CSc3ccncc3)C2SC1
9343,0.4422961833347272,0.937938146395703,0.0140659949721886,0.2565386220024158,0.5127698128194799,0.0353011962482369,0.0111767106465211,0.0060968568336358,0.3491061246147702,0.3994882282397042,0.0507066703073514,1.0,0.4902105295587917,0.3572628226446893,0.1971906500515913,0.9500801899699812,0.0,0.4113423235068925,0.0127619834413893,0.0,0.8565428399699263,0.1474647447025123,0.0194291543819316,0.2132876221291535,0.0771232744034252,0.166605185737271,0.0348413495976142,0.4879394463422837,0.0,CC(C)=CC1C(C(=O)OCc2cccc(Oc3ccccc3)c2)C1(C)C,3,1.834857376,CC(C)=CC1C(C(=O)OCc2cccc(Oc3ccccc3)c2)C1(C)C
1133,0.4422538299999388,0.7264521373901,0.0147667214315406,0.2229501620020235,0.4280725420253483,0.0244962839219488,0.2091794632766845,0.0161386870391317,0.347304344999462,0.4113577245626734,0.1216501077004228,1.0,0.5006542683412151,0.360947485334165,0.1262214217939374,0.9680548070062706,0.0059250464290919,0.5832476525596126,0.013397747885275,0.0,0.8556555418435033,0.0,0.0169555146360915,0.0516700548956143,0.0145070877644708,0.0,0.5908965427723261,0.4879529498985819,0.0,CCCCCCCCCCCCC(Br)C(=O)O,2,2.584433,CCCCCCCCCCCCC(Br)C(=O)O
13237,0.4414712449846292,0.9378599607509652,0.0104119242265286,0.0188627697485457,0.4438360586541774,0.02248664393561,0.1406011486193776,0.0125568472078431,0.3516300426896642,0.4028810954821361,0.0479622861404309,0.8819375366437956,0.6173603979754623,0.3572763847678574,0.1856629647041582,0.836199278118292,0.0057297577666076,0.5359082051943366,0.0311452739713726,0.0503346741482759,0.8541552240729273,0.0063445084526332,0.0332183604220749,0.0502165690205463,,0.0069812980203296,0.174664104340121,0.488148882996706,0.0,CCCCOP(=O)(SCC)SCc1ccccc1,2,2.544,CCCCOP(=O)(SCC)SCc1ccccc1
1707,0.574044820989507,0.9356436222914488,0.0226568221857123,0.0270452676227609,0.4461896913452827,0.0564329125193677,0.6409655492497224,0.066132729136635,0.3470683300799886,0.562393175748638,0.0103079165089854,1.0,0.6569393940070768,0.3588628959825871,0.1829945480443535,0.4909027114340435,0.014664201920542,0.4200985012462254,0.0205563836856378,0.1102761368933195,0.8565807587272437,0.0,0.048301694746614,0.0344401296758356,0.0145070877644708,0.0,0.1399243112696163,0.4879232702402215,0.077497953815951,C=C(C)C(=O)OC[Si]12OCCN(CCO1)CCO2,3,1.536369426,C=C(C)C(=O)OC[Si]12OCCN(CCO1)CCO2
6169,0.5732470961081184,0.7517595010480447,0.0103010748431283,0.3170097358638842,0.3577017321584149,0.0,0.0111971576197044,6.257541731269304e-05,0.3524455969925592,0.3021189807063353,0.0394734512273189,1.0,0.4554610625132194,0.3570174781072523,0.1494813004084573,0.9489779166196248,0.0,0.5949487468789738,0.0093460965140712,0.024880933399369,0.601033664859504,0.0144410045370474,0.0058689258980426,0.1017473094646768,0.0345428495674741,0.0052359735152472,0.0174252582872338,0.5357765450427285,0.1004287566246894,CCc1cccc(CC)c1N,2,1.844682095,CCc1cccc(CC)c1N
12263,0.574417938325243,0.7522221265039019,0.0155109958629426,0.1188456930180548,0.545607216195952,0.0243535917590549,0.1356458819466172,0.0814795472816006,0.352634797785736,0.3391037896654861,0.0247553382180313,1.0,0.6171501067356424,0.3574195231594761,0.1918280740345986,0.8492499073821492,0.0,0.4945290582792011,0.0231605035829097,0.2652279388972842,0.8532408565102708,0.0475342335601201,0.0474720740943419,0.2721777992608944,0.0803187759551967,0.0296156424732595,0.2040017926576718,0.488212871561044,0.1358603256908771,CC(CN1CCN(CCOCCO)CC1)CN1c2ccccc2Sc2ccc(Cl)cc21,1,3.0626374430000003,CC(CN1CCN(CCOCCO)CC1)CN1c2ccccc2Sc2ccc(Cl)cc21
11638,0.4399834173124362,0.9349713802326508,0.011662938696332,0.2704643532089235,0.3146214529045055,0.0243535917590549,0.0067827838064521,0.0237359124912607,0.3524188803305557,0.2866116567997983,0.0582294114244296,1.0,0.4745543817229789,0.3610911596183349,0.0914804032066037,0.9687201624766,0.0,0.4954116988109625,0.0105817065067078,0.0,0.8535953354543092,0.0,0.0119483736945826,0.0129087470659252,,0.0,0.0347571835607903,0.4882128802311815,0.0,CC(O)COC(C)(C)C,2,1.544784778,CC(O)COC(C)(C)C
6585,0.5815900848574078,0.7303585191524125,0.0337021714602426,0.1127136309159063,0.3728390143913702,0.024042987249096,0.1358731988793267,0.0160491858514079,0.3468393656508564,0.4768855609920512,0.0103079165089854,1.0,0.8425814430368251,0.3621735032872517,0.2795885877964171,0.8451054835741753,0.0048868076169572,0.5287685347949658,0.0407212514143064,0.0302896683678868,0.9952009876274428,0.0204226644705839,0.0435959453476395,0.0193631205988878,0.017271424783737,0.0172071648288032,0.1745125490641936,0.4852872783790127,0.3122804704252092,CC(=O)Nc1ncc([N+](=O)[O-])s1,1,2.670199452,CC(=O)Nc1ncc([N+](=O)[O-])s1
9475,0.6153168627277752,0.9391392010951648,0.0322492527563886,0.2414699532225226,0.4988014682442243,0.0243535917590549,0.0114494237679162,0.0423039368599811,0.3413679303933729,0.3864286219234457,0.0728170021624063,1.0,0.6108408526117627,0.3568862982854874,0.2031441956449108,0.9482374215762652,0.0,0.389077731162683,0.0292595319767963,0.0959471480500043,0.8557114938595848,0.1013141063060194,0.0388413068577974,0.2595173812370613,0.1700616527906663,0.0478827026528535,0.0347575455701338,0.4882120903944568,0.2114355660808516,CN1CCC23c4c5ccc(O)c4OC2C(N=[N+]=[N-])CCC3C1C5,1,3.702281799,CN1CCC23c4c5ccc(O)c4OC2C(N=[N+]=[N-])CCC3C1C5
536,0.9956561920236904,0.7485211595308106,0.0067578534808685,0.2187762966721823,0.4371594484067639,0.0227245460207992,0.42004081348912,0.0059087712177403,0.3491503682319599,0.3657961529660328,9.134120781371808e-05,1.0,0.6865219069754734,0.3570203562284617,0.3626155680344999,0.8653143503356259,0.0,0.535571780967536,0.0061313553995079,0.0642961778433801,0.9951922969715968,0.0269725124676638,0.0235105205418195,0.2038670044707571,0.0822515098093409,0.0112819549522427,0.9999563736320364,0.4132596582318251,0.0,O=C(c1ccc(F)cc1)c1cc(I)ccc1Cl,2,2.117478523,O=C(c1ccc(F)cc1)c1cc(I)ccc1Cl
12210,0.4401365499028447,0.7059646141125931,0.0099210198143272,0.1179866045464594,0.3251445289472731,0.023439002723562,0.1356450135298272,0.0373919356135976,0.6620498133805688,0.3087456447774044,0.0181052058123334,1.0,0.6149104575102321,0.3627455114836741,0.1748574030520384,0.8493957232998463,0.0,0.5083688585876946,0.018088755589878,0.0503346741482759,0.8535404513610232,0.0103605389184842,0.0190301387217106,0.0524748569747312,0.0036267719411177,0.0444287085449339,0.1745016919120196,0.4881935626296992,0.0,C1OC1CSCC1CO1,0,3.659830069,C1OC1CSCC1CO1
10047,0.4415120264561449,0.9390067054353852,0.0104119242265286,0.0234076751143456,0.3731523648714655,0.02248664393561,0.1391808730874268,0.0135736268739711,0.3513725780253001,0.3966950875974754,9.134120781371808e-05,0.8803056398672972,0.6775087786183766,0.3574732176416657,0.2203626926912764,0.8414063822970993,0.0065219749053461,0.5250073585157692,0.0220577935022718,0.0543097106583158,0.8541519970008742,0.0044862449501523,0.025513451667858,0.0392661070671372,,0.0069812980203296,0.174577999235485,0.488144751571301,0.0,COP(=O)(SC)c1ccccc1,1,3.563088236,COP(=O)(SC)c1ccccc1
13181,0.4429476426051042,0.93785929252681,0.0286822779548288,0.0307406317206599,0.4313133507299235,0.0800296085971256,0.1357304653674191,0.0616969281825899,0.3515915254659409,0.5250247782027141,9.134120781371808e-05,0.8376935836803839,0.605051859455371,0.3640395637626638,0.1294038373972869,0.8698219230783159,0.007764696462892,0.4909945860360204,0.0295468831378746,0.0933109114963534,0.855198453745677,0.0,0.0518441752412756,,,0.0,0.1650821899130065,0.4880198405842878,0.0,COCCOP(=O)(OCCOC)OCCOC,3,1.207,COCCOP(=O)(OCCOC)OCCOC
13026,0.5956305698413911,0.7537273231390108,0.0182149290366,0.325454011685398,0.3607578458841398,0.0126340903972739,0.011749197927193,0.0155330498985182,0.3548302623535325,0.3917046993975059,9.134120781371808e-05,1.0,0.6413052936581901,0.3564742020323037,0.273641675576493,0.946318765301448,0.0,0.5637325563625275,0.0165262836515148,0.0471268450854866,0.7340767302798421,0.023850946298045,0.0192491573122875,0.0927653101892381,0.0345428495674741,0.0091875655461438,0.0347354547485918,0.488311968385515,0.2283937042898939,Oc1nncc2ccccc12,2,1.921757799,Oc1nncc2ccccc12
1453,0.5749615305108311,0.7280724467736664,0.011651061976682,0.2890319062407879,0.3724783011076846,0.0118621935246749,0.0110165094182155,0.0062086952830543,0.3413675658375974,0.3662343091731863,0.0292568759261472,1.0,0.5551944706760158,0.3571802676983406,0.2063352422725061,0.949759845467485,0.0,0.5635883313140366,0.0105709308381674,0.0,0.8556951838609044,0.0094099417609976,0.0122243280732056,0.0964725522217488,0.0190096627068851,0.0060459814369954,0.0348054493960083,0.4880190229930899,0.1021624387840105,CC(C)c1ccc(N=C=O)cc1,3,1.33231455,CC(C)c1ccc(N=C=O)cc1
6129,0.4399631051463608,0.7046688093170099,0.0049605099071636,0.2893606092404263,0.176837903189174,0.011719501361781,0.0053318369476619,0.0129117818656008,0.3548488485506537,0.2939555186523626,0.0193148488112453,1.0,0.5048191033865701,0.3625082510752446,0.1143505040082547,0.9757676709317504,0.0,0.5071427508090451,0.0045006375603886,0.0,0.8533805078023433,0.0,0.0060348842288359,0.0129087470659252,,0.0,0.0347536120725448,0.4882435043703602,0.0,CC1CO1,2,2.048023264,CC1CO1
438,0.5818427243131692,0.958303148762289,0.0341574457134939,0.2453638204464047,0.3707080261427967,0.0243615874488421,0.0076409723523789,0.0212148117463681,0.3468514940597287,0.4437444527573647,0.0573039725219291,1.0,0.6739850956327992,0.3602699006114994,0.1472287979204699,0.9650094821083564,0.0207693300464506,0.5120955395947355,0.030990822722293,0.1642352532548772,0.995356734828008,0.0,0.0353123112212651,,,0.0,0.0349774797451759,0.4852274520341382,0.2043717134362239,CC(C)([N+](=O)[O-])C(C)(C)[N+](=O)[O-],1,3.54696688,CC(C)([N+](=O)[O-])C(C)(C)[N+](=O)[O-]
4990,0.4422717697192049,0.7342887802102518,0.0104119242265286,0.2589781496991277,0.4007134943411644,0.0235816948864559,0.0082233932417513,0.0122672651412479,0.3472888706005947,0.3917091010467579,0.0783880138405032,1.0,0.4653488765389402,0.3599032645148597,0.1188102230335739,0.9630114951878976,0.0,0.4119364137808959,0.0094466694204486,0.0302896683678868,0.8565464451531339,0.01366484520812,0.0122145684146265,0.0938997315900081,0.0624063800223332,0.0148095695149779,0.0348393079054712,0.4879543311133487,0.0,CC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C,3,1.59836585,CC(=O)OC1CC(C)CCC1C(C)C
11895,0.9958090974000589,0.94120778462335,0.0353332409588471,0.0315899845240816,0.4844482572223834,0.0425512275628241,0.1359124903971384,0.0283671884627992,0.3468597809281953,0.4776094741950535,0.0179166861781439,1.0,0.8349464044270518,0.357433673933146,0.2899208398516007,0.846466326069461,0.0322605758309958,0.5084104470345534,0.0350676173200912,0.0520192371545402,0.9953494863669756,0.0599786887860306,0.0654289359485359,0.1003754599662421,0.0628263816968352,0.0198107706923383,0.1745499597906533,0.4132079116402031,0.2960197048284343,Cc1ccn2nc(S(=O)(=O)Nc3c(F)cccc3F)nc2n1,3,1.716334564,Cc1ccn2nc(S(=O)(=O)Nc3c(F)cccc3F)nc2n1
4856,0.5761577078341416,0.7456445567460113,0.0107088422177794,0.284237071216995,0.4570256787014096,0.011719501361781,0.0660692612835539,0.0163964155971008,0.3417733397783945,0.3402292642565111,0.0187556297499695,1.0,0.659615574503945,0.3572429374560621,0.2497198430851895,0.9497493578939504,0.0,0.4729013689818959,0.0097160611339595,0.1225037208141495,0.8533596282479067,0.020597102299143,0.0323252964423363,0.1524706076611842,0.0456588129002588,0.0111598013212384,0.2040105774471408,0.4882402906410293,0.1376496649811329,C=CCOC(Cn1ccnc1)c1ccc(Cl)cc1Cl,1,3.117001028,C=CCOC(Cn1ccnc1)c1ccc(Cl)cc1Cl
3099,0.4425696676701502,0.7094131482774721,0.0295334428630812,0.3278439114505788,0.2680811909648863,0.0489925678438977,0.0051665337887373,0.0224553625521826,0.3468741627618047,0.4445216697336004,0.0095658209163945,1.0,0.6128242769194289,0.3625239451085248,0.209050357531983,0.9751005768433352,0.0182233078963793,0.5817921235952881,0.02679549577055,0.0,0.8558335912074608,0.0,0.0222863689323524,0.0258174941318504,0.0072535438822354,0.0,0.0348563420912439,0.4878638369480769,0.0,O=C(O)CC(=O)O,2,1.540891168,O=C(O)CC(=O)O
26,0.5749380287584265,0.7630573652363913,0.0257170569488707,0.2665762341135351,0.5062381180646477,0.0471633897729119,0.0660859649619816,0.0317709812883418,0.3488642336519058,0.4252246410815322,0.0394734512273189,1.0,0.6593229665599134,0.3571248036950518,0.2350802417580037,0.9492087730973494,0.0235981494225823,0.409233389388142,0.0233329142795567,0.0757997989324356,0.8568374965968705,0.0302994053636057,0.0426770203059836,0.1418181921989456,0.2724869961466239,0.0092917411603943,0.2040106102584116,0.4878610829986739,0.0501250902516662,CCOC(=O)C1C(C)=NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl,2,2.563434749,CCOC(=O)C1C(C)=NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl
1227,0.5741465784769695,0.9411973188722174,0.0215562461648092,0.0299798550844933,0.4380091841625538,0.0326887160952503,0.1359638017692913,0.0324365853505344,0.3468207838955658,0.3998246629080806,0.0174954367682307,1.0,0.7397691666762075,0.3572707694996993,0.2469481294355597,0.8451431254750793,0.0150983444708023,0.505730727345769,0.0225678418131858,0.0808941884969981,0.8557279689847248,0.0309163712767872,0.0376991037506012,0.1288520717172366,0.0316580526978606,0.0232531462657987,0.2040017874546511,0.487932904830802,0.0780643325591451,CN1C(=O)CCS(=O)(=O)C1c1ccc(Cl)cc1,2,2.655584475,CN1C(=O)CCS(=O)(=O)C1c1ccc(Cl)cc1
2563,0.5737016309474943,0.7403832448770744,0.0188285595518517,0.338137445938092,0.4243213051474506,0.0353011962482369,0.011182285947309,0.0205337148013981,0.3490120529354441,0.4641755673688588,0.0103079165089854,1.0,0.5933521528380961,0.3570524438239624,0.1901770173772107,0.949041457250177,0.006048062309157,0.3803419700941771,0.017083026526104,0.0308318529378149,0.8566382328649862,0.0126890169052664,0.0248915952746472,0.106798569801414,0.0366313342828796,0.0052359735152472,0.0348416750988561,0.4879378277201784,0.0722757880919021,C/C=C/c1ccc(OC(=O)NC)c(OC)c1,1,2.6460000000000004,CC=Cc1ccc(OC(=O)NC)c(OC)c1
11438,0.4422693710375105,0.7281534799520931,0.0104119242265286,0.3109220656317416,0.3332721828183382,0.0235816948864559,0.0091155328180518,0.0127756549743119,0.3470577503332956,0.4117947182200337,0.0394734512273189,1.0,0.499055807033069,0.3588629360142664,0.1308306214778949,0.9578428829248284,0.0,0.4141511091772148,0.0094466694204486,0.0243809785274503,0.8565231618853137,0.0,0.0122195679458803,0.0230484430189493,0.0145070877644708,0.0,0.0348392605768065,0.4879543933219752,0.0,C=C(C)C(=O)OCCCC,3,1.152850061,C=C(C)C(=O)OCCCC
1046,0.9956201727667604,0.9396292159261264,0.0135157069617371,0.0324468002489123,0.2082782778593159,0.0304403019901124,0.1359296611958225,0.0148958639436175,0.3447212664488382,0.4536528391297635,9.134120781371808e-05,1.0,0.8400153068650337,0.3674396694641006,0.2122921213985237,0.8462352935664016,0.0101474087342189,0.5672513670603416,0.0152727142113108,0.0,0.994894014644806,0.0,0.0228430957525257,,,0.0,0.1745540990179219,0.4132904651361525,0.0,CS(=O)(=O)F,0,4.690630158,CS(=O)(=O)F
2900,0.4423345723415672,0.7132532112379947,0.0171697777073972,0.313045912687611,0.4116665765404247,0.0354438884111308,0.0109611511260852,0.0119430526340635,0.3468282094310457,0.396534288684445,0.0394734512273189,1.0,0.5348602682304017,0.3572356207083347,0.1967234947491724,0.9499594521411876,0.0,0.4432159024963514,0.0155780248199565,0.0583792032532485,0.8566643519026802,0.0103605389184842,0.0178439829222152,0.1246355478585857,0.0215683802248714,0.0060459814369954,0.0348439125682178,0.4879130713927809,0.0,CC(=O)CCc1ccc(OC(C)=O)cc1,2,1.831787236,CC(=O)CCc1ccc(OC(C)=O)cc1
10894,0.5751421723321382,0.7145985935068628,0.023302123953364,0.3222559309287076,0.4564334360252867,0.0237243870493498,0.0113750194918782,0.012354815148796,0.3411460558621556,0.3712582292468417,0.0095658209163945,1.0,0.6054703285921815,0.3570240241364951,0.2880754493377961,0.9489919202194108,0.0,0.5633835515553853,0.0211418616763348,0.0,0.8558758961436759,0.0207210778369684,0.024487400691387,0.1982620245150264,0.0222338363809502,0.012091962873991,0.0348152309461847,0.4879687195398072,0.1293308698677191,O=C=Nc1ccc(Cc2ccc(N=C=O)cc2)cc1,3,1.434598407,O=C=Nc1ccc(Cc2ccc(N=C=O)cc2)cc1
9341,0.4426948605895684,0.7329921731564216,0.0307448682673845,0.283889991186266,0.4676052672693395,0.0706023924964739,0.0111249105205493,0.0511871474278876,0.348888828753956,0.42868661384217,0.0181052058123334,1.0,0.5828968636826736,0.3570854748925219,0.2268810316411666,0.9492069570761033,0.0118500928581839,0.4174287030737861,0.0278946139616745,0.0,0.8569015551732593,0.0315707038590366,0.0374793967658612,0.1818008247707949,0.0612151041700302,0.0165179284674899,0.0348649695648372,0.4878635257832794,0.0,O=C(OCC1CO1)c1cccc(C(=O)OCC2CO2)c1,2,2.444450781,O=C(OCC1CO1)c1cccc(C(=O)OCC2CO2)c1
10021,0.5911424859608887,0.7051655302818934,0.0129337476988855,0.1180226095009158,0.2754659032859279,0.0,0.1356449237205935,0.0234982376164056,0.3418459691885369,0.2669429769585797,9.134120781371808e-05,1.0,0.7746009468308658,0.3640306090216957,0.1969075384493275,0.8494114477011975,0.0,0.5728748233259628,0.0208221835096352,0.0537990565294276,0.8585997921375854,0.0089724899003046,0.0254882007650125,,,0.0188495046548901,0.1745016910648655,0.4858770330827301,0.3559648502643306,O=NN1CCSC1,2,1.782439546,O=NN1CCSC1
13078,0.9959614288215196,0.959926027223624,0.0319364991389378,0.1184863442280473,0.5635987994697647,0.0925272298214528,0.135645327849795,0.0521498726098585,0.3488416095286797,0.3972168307059034,0.1135989203084876,1.0,0.631962802733441,0.3575751495789437,0.1951486045901079,0.8493845940326678,0.0744474943827115,0.4244582283098638,0.0380632531743323,0.127246873531657,0.995393670034446,0.1063076003101292,0.0541514511612935,0.2491237289739226,0.1390330967151002,0.0728268789582133,0.1745017063133173,0.4132079063588972,0.0,CCC(=O)O[C@]1(C(=O)SCF)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,2,2.398442631,CCC(=O)OC1(C(=O)SCF)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C
9499,0.5762346830689642,0.7456536423050779,0.0214137255290088,0.2970254037643717,0.5058814476290399,0.011719501361781,0.0660694655075191,0.0446914187682054,0.3526288661738377,0.3568902403424281,9.134120781371808e-05,1.0,0.6549802628150255,0.3574381529610368,0.2295025972078911,0.95076747334474,0.0,0.3778321162995294,0.0194285303784055,0.1584724791688019,0.8535902013783567,0.034062278533337,0.0455578717704456,0.2047178938619374,0.050296281701591,0.0221647215388346,0.2040105821408827,0.4882210132776231,0.2073452859583764,COc1ccccc1N1CCN(/C(N)=N/c2cc(Cl)cc(Cl)c2)CC1,2,2.8800025330000003,COc1ccccc1N1CCN(C(N)=Nc2cc(Cl)cc(Cl)c2)CC1
3802,0.5754505329651176,0.7556709394130492,0.0272293592509748,0.2793111994915773,0.545646116611904,0.0237243870493498,0.0109676602988288,0.0661378430973522,0.3488890642404543,0.3857239662455799,0.0578631915832049,1.0,0.5778073743599142,0.3572408559546723,0.1852335662840628,0.9500453252187908,0.0,0.5298079008732355,0.0247050160737055,0.0821729907465869,0.8558282800290643,0.0305321672648782,0.0477295086174015,0.3143245836316348,0.1105337246057209,0.0247787697705657,0.0348149606363056,0.4879708776054342,0.2172753135562966,CCN(CC)CC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21,2,2.4393017880000003,CCN(CC)CC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21
13146,0.5742313337244791,0.7280978746744173,0.0012826857222035,0.3525696870791929,0.435993027848801,0.0,0.0115921729231124,0.0143113477691795,0.3530621008867057,0.3129301520747379,9.134120781371808e-05,1.0,0.4525691322328851,0.3568514272597568,0.2062913198059602,0.948127078375811,0.0,0.4636144642449792,0.001163772202367,0.0865446392749989,0.7127347098016864,0.0157544502136308,0.006698148274603,0.1535993987424602,0.011514283189158,0.0130272794573251,0.0175205834362121,0.5355399607427269,0.0741648257531289,CN(C)c1ccc(/C=C/c2ccccc2)cc1,0,3.65,CN(C)c1ccc(C=Cc2ccccc2)cc1
11053,0.442252869359528,0.9365782321301594,0.0147667214315406,0.2583478952058083,0.340581398112223,0.0244962839219488,0.0092640429003032,0.0112589689847476,0.3473508597552345,0.3990276876275315,0.038731355634728,1.0,0.5152304521268286,0.3588274865379303,0.1556474179047399,0.957753202419879,0.0112998879552949,0.5805166966759767,0.013397747885275,0.0,0.855658405617559,0.0122566491390155,0.0112604672274099,0.0238880993846071,,0.0128254634190825,0.0348385430627512,0.4879530411143365,0.0,CC1(C(=O)O)CC=CCC1,2,1.816278478,CC1(C(=O)O)CC=CCC1
10288,0.5762105769096559,0.941239350281214,0.0713434549377461,0.0315710415977876,0.5651760001472441,0.0571850000171991,0.1359128690372107,0.0687807457005444,0.3465216928821084,0.4264189360797761,0.0929511225021947,1.0,0.6550698626713349,0.3572121773130753,0.1712741845149795,0.8463980302933246,0.0337314906416927,0.5103293481000509,0.0677394443346922,0.0858951583658691,0.855954256055986,0.0380037056575918,0.0750999244238048,0.3068221985537407,0.1356907061124546,0.0245613770073203,0.1745499656188682,0.4878741316308826,0.2077414725635283,CC1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1,3,1.530323521,CC1CNc2c(cccc2S(=O)(=O)NC(CCCN=C(N)N)C(=O)N2CCC(C)CC2C(=O)O)C1
12931,0.4413139187117569,0.936119271099376,0.0349888160889962,0.237705916607961,0.4392019408049233,0.0730607752771648,0.0665454225431523,0.0634601489306554,0.3524256982062403,0.4028592739769633,0.0602782474041725,1.0,0.7276980812268817,0.3613975527578636,0.2392960113047519,0.9701215690768088,0.0470439285923704,0.5306234584542074,0.0317451195201235,0.0,0.8544653453065666,0.0680286386696066,0.0547674289586091,0.0268512759476997,0.108417631455319,0.0285482813839441,0.2040281857862642,0.4881308417886867,0.0,OC[C@@H](O)[C@H]1OC2O[C@H](C(Cl)(Cl)Cl)O[C@@H]2[C@H]1O,1,2.888641353,OCC(O)C1OC2OC(C(Cl)(Cl)Cl)OC2C1O
3561,0.4427266133670371,0.7114776546639798,0.0275817019339258,0.320501053831786,0.3671318528240329,0.0590255832975868,0.0063122421277612,0.032351709997867,0.3488293344077054,0.4191018721031278,0.0190403006249754,1.0,0.5956316366898002,0.3615097677912007,0.1823488877183616,0.9702792639921703,0.0175904584727864,0.405336307580397,0.0250246942404051,0.0,0.8569143332338022,0.0,0.0294544577854525,0.0537025518953995,0.017271424783737,0.0,0.034865224581813,0.4878586847068045,0.0,COC(=O)CC(=O)CC(=O)OC,2,1.569107906,COC(=O)CC(=O)CC(=O)OC
5220,0.5769659760157071,0.7078259956367153,0.0198301629090045,0.3031987391461186,0.365664597677613,0.0235816948864559,0.0066792954928673,0.0127756549743119,0.3252512345167148,0.3896131671217496,0.0576803150518898,1.0,0.5664728110288098,0.3612260209387117,0.14440954308543,0.9696226816552186,0.0,0.4098497891615631,0.0179917745730141,0.0561790697707233,0.8565178502031479,0.0,0.0178192231776371,0.031973301987738,,0.0,0.0348392750518291,0.4879542922307996,0.0889449649884653,CCOC(=O)CCCCCC#N,3,1.286,CCOC(=O)CCCCCC#N
13254,0.5959041520974961,0.9378690839592468,0.0295374017696312,0.0208925893504812,0.4544234742243479,0.0341039619379535,0.1429084265221728,0.0304315035882191,0.349014219726721,0.4874964950486811,0.0294397524574623,0.8747557056280548,0.7553205124830774,0.3591683098432114,0.183503715438591,0.8270247170046628,0.0121111973217783,0.3864132002946283,0.0418491047215387,0.0883670760760305,0.8557651419070168,0.0166750357136659,0.0584598265157505,0.0220629595605014,0.0349164124699611,0.0031415841091483,0.1748346416139246,0.4879948993446467,0.1989782879658003,COc1c(OP(=S)(NC(C)C)OC)cnn(C)c1=O,0,4.789,COc1c(OP(=S)(NC(C)C)OC)cnn(C)c1=O
4777,0.6024343438267452,0.7587623590432315,0.055638472653853,0.2885958582320315,0.4693442401863507,0.047943282335298,0.0107153219008673,0.0290248302980608,0.3468509031740068,0.5069144823547364,0.0091894783864338,1.0,0.7612533702796,0.3573905598113784,0.3125424478133184,0.9508392035456144,0.0331705080072299,0.3965539294743399,0.0504804152224277,0.0265388823119662,0.9953584486295288,0.0492815911904592,0.0701496606079317,0.1032625332806842,0.0914715244990781,0.0176682851151296,0.0349814837355924,0.4852275401811208,0.324801249729834,O=C1N=NC2COc3c(cc([N+](=O)[O-])cc3[N+](=O)[O-])N12,2,1.878839269,O=C1N=NC2COc3c(cc([N+](=O)[O-])cc3[N+](=O)[O-])N12
7367,0.574842250686108,0.7459427252599166,0.0192284091134028,0.3132644941702734,0.5384165950241085,0.011719501361781,0.0119160477755696,0.0498128300456591,0.3490458158471341,0.407800734112169,0.0197823962175663,1.0,0.550464490449998,0.3564595321936148,0.1978319539753627,0.946304609761506,0.0,0.3821107180028428,0.0174458073669653,0.1938317051377245,0.8556764068757737,0.0459499049643091,0.0341134685216207,0.2646778084329578,0.0411758564870736,0.0266992076165813,0.0348071848279992,0.488009026612087,0.1359357437866273,CCOc1ccccc1N1CCN(CCC=Cc2ccc3[nH]c(=O)ccc3c2)CC1,2,2.906901518,CCOc1ccccc1N1CCN(CCC=Cc2ccc3[nH]c(=O)ccc3c2)CC1
8736,0.441392213560579,0.728090013566989,0.0067578534808685,0.2855297452754806,0.3996211989773482,0.0118621935246749,0.0112438219803269,0.0064171610508044,0.3418036025571927,0.3198867215812806,0.0489479309358998,1.0,0.4485690670044325,0.3570171700799477,0.1601194043178029,0.948924495975029,0.0,0.5333932758728093,0.0061313553995079,0.0258894014028364,0.8546103999492424,0.0094099417609976,0.0056584862669571,0.1394507763833458,0.0290743092878209,0.0060459814369954,0.0348049609710077,0.4880212300920638,0.0,CC(C=O)Cc1ccc(C(C)C)cc1,2,1.698481861,CC(C=O)Cc1ccc(C(C)C)cc1
12211,0.6089605677615688,0.7636751944875517,0.0438132187889704,0.3106172357617809,0.5465929341298954,0.0,0.0119634637009908,0.0356681624263163,0.3526658934530983,0.3739142059014115,0.038731355634728,1.0,0.5693070783114946,0.3565303506559121,0.2379636299376862,0.9465565781175764,0.0,0.4904158087579637,0.0397514412456672,0.1033059148562099,0.7360482741813609,0.0604406450624207,0.0537539227673426,0.3661253419637329,0.135836931736086,0.0241183180860422,0.0195483483664756,0.5229658383791046,0.3263928331816893,CCCc1nc2ccnn2c(N)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,1,3.136176037,CCCc1nc2ccnn2c(N)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
6060,0.440043950246338,0.7124983887677679,0.00365407074566,0.3541913599764969,0.3568115699228228,0.011719501361781,0.0111717892481814,0.0072497633910528,0.3523636428663026,0.3332026817932937,0.0103079165089854,1.0,0.4710602384416982,0.3570618677212147,0.1856911349071873,0.949116728060436,0.0,0.3750957831626211,0.0033153140209407,0.0,0.8535869943168573,0.0103605389184842,0.0062740443330727,0.0904101117817165,0.0048356959214902,0.0060459814369954,0.0347571616663695,0.4882213012292159,0.0,CC=Cc1ccc(OC)cc1,2,1.85071657,CC=Cc1ccc(OC)cc1
10793,0.4394217071867325,0.7107032480899145,0.008008867950672,0.309243679323923,0.3385720945021622,0.0126340903972739,0.0109431482121622,0.0119034857091006,0.352709798421431,0.2832573012805324,0.0190403006249754,1.0,0.4704288945375373,0.357247214362367,0.168285433908896,0.9500499575790716,0.0,0.6010676903395211,0.0072663924857671,0.0289035036829259,0.711014228939122,0.0063445084526332,0.0056879706028292,0.0605072640948545,,0.0069812980203296,0.0347353039867022,0.4883122814987515,0.0,OCCCc1ccccc1,2,1.772430139,OCCCc1ccccc1
9186,0.5747862555745409,0.9390944402515444,0.0234446445891644,0.2586602718251947,0.5052457637604941,0.0118621935246749,0.0111919248053375,0.0348567391716326,0.347282955354848,0.3680640839797327,0.0762529319390908,1.0,0.5259917442590815,0.3571278953662209,0.1686488676349973,0.9494748403505704,0.0053748415262029,0.5319228282603563,0.02127116969882,0.1086045767193514,0.8556455650190883,0.0089724899003046,0.0253003294668958,0.189371586396212,0.0418587483055796,0.0123889882138591,0.0348051935358654,0.4880205491135427,0.1474198250680057,CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C,1,3.008373798,CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C
12610,0.5742588929191854,0.7477079557001391,0.0152378313109919,0.3304687588885414,0.3878891002761641,0.011719501361781,0.0109830819112771,0.0214985357429196,0.352440007074042,0.3610160879283047,0.0103079165089854,1.0,0.5598285233821829,0.3571685654144056,0.1506069036677786,0.949722065767398,0.0,0.3780102021905819,0.0138251827373789,0.1130835215869652,0.8535891661025667,0.0160413042753415,0.0188109107506632,0.0730229006955013,0.0479013483916122,0.0045344860777466,0.0347571731381154,0.4882211918846291,0.1814175700019095,COc1cc(N)c(C)cc1N(C)C,0,3.783121233,COc1cc(N)c(C)cc1N(C)C
10914,0.4423386603503958,0.7399412299322361,0.0177200657178487,0.2962843312217808,0.4613361482695081,0.047020697610018,0.0660692391417132,0.0328120493963403,0.3491123733455161,0.456297306208866,0.0292568759261472,1.0,0.6261547830535112,0.3574575641085953,0.2073304794449014,0.9507420126987752,0.0059250464290919,0.3954128057552361,0.01607729746233,0.0508763043567474,0.8565598276598632,0.0161929921688284,0.0374768968887791,0.111592043226066,0.0316580526978606,0.0052359735152472,0.2040105785083664,0.4879281284054019,0.0,CCCCOCCOC(=O)COc1ccc(Cl)cc1Cl,2,2.559586971,CCCCOCCOC(=O)COc1ccc(Cl)cc1Cl
7566,0.4422523220171954,0.7277594399110318,0.0147667214315406,0.3581803828648771,0.2406707098182033,0.0244962839219488,0.0091106825176179,0.0112589689847476,0.3463792544348396,0.4152385135472025,0.0103079165089854,1.0,0.5686047385017109,0.3588616562291287,0.166891816810858,0.9578322905412814,0.0059250464290919,0.5854843282020907,0.013397747885275,0.0243809785274503,0.8556582127982838,0.0,0.0110489343368118,,0.0145070877644708,0.0,0.0348385245036115,0.4879530976227413,0.0,C=C(C)C(=O)O,2,1.909646843,C=C(C)C(=O)O
11639,0.577400652536961,0.9412037747300608,0.0388843801342069,0.0315782803031646,0.4370771379240923,0.0320171391854806,0.1359126969392702,0.0137847942049751,0.3468823658935664,0.4280472006628047,0.0175316273635084,1.0,0.7490694865245948,0.3574441216732277,0.2408272836279522,0.8463993706495619,0.0099489743934044,0.4467713359071443,0.0382895422136814,0.0514198157113353,0.8572768329528215,0.0219780219780219,0.0447536605512035,0.0970336253435575,0.0215683802248714,0.0146495638513971,0.174549956720793,0.4868985412937193,0.2121545050776531,Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1,3,1.60530076,Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1
8959,0.5734067609620908,0.9403034742191904,0.0206021496862566,0.2599985685838428,0.5377796040224588,0.0,0.0660684221551355,6.257541731269304e-05,0.3543467889785833,0.3513710153653507,0.0080816297312128,1.0,0.5464729912669672,0.3566194137509022,0.2901348975687028,0.9469348416941632,0.0053748415262029,0.5869712877722468,0.0186921930281424,0.0,0.6077951410494337,0.0956683173793725,0.0234321497702678,0.5074734480642138,0.2016461190634919,0.0450735595668472,0.2040105847427766,0.5357253993197083,0.0759373166082743,Nc1ccc(C2(c3ccc(N)c(Cl)c3)c3ccccc3-c3ccccc32)cc1Cl,3,1.824539472,Nc1ccc(C2(c3ccc(N)c(Cl)c3)c3ccccc3-c3ccccc32)cc1Cl
9373,0.5736067251494166,0.7109964127262091,0.0195292860112037,0.3218072786316258,0.3981419379414462,0.0244962839219488,0.0111568340637647,0.0244909616704864,0.3491375359864402,0.3573867486367733,9.134120781371808e-05,1.0,0.5805189942685842,0.3570775129144068,0.1970592242770588,0.949216637523486,0.0,0.5562426634138351,0.0177187909699897,0.0552128314652652,0.8556434576831248,0.0063445084526332,0.0179901190249914,0.0911322042974847,0.0048356959214902,0.0069812980203296,0.0348063890297464,0.4880122869650285,0.0873039663230857,O=C(C=Cc1ccccc1)NCCO,2,1.80443477,O=C(C=Cc1ccccc1)NCCO
7960,0.4411625872834535,0.7055665235758617,0.0182703537283002,0.2909572904868294,0.4990507393280657,0.0585975068089051,0.0067593919106077,0.0528523521083845,0.3524254231372969,0.3567667517014873,0.1353164410582072,1.0,0.4763577127225307,0.3613932037644822,0.1023098255843571,0.9703155033170404,0.0,0.5043232944468903,0.0165765701047035,0.1156140147317037,0.8543986615709014,0.0,0.0332159205859822,0.0837029807218528,0.0036267719411177,0.0,0.034810027356348,0.4881014161876331,0.0,CCCCCCOC(COCC(OCC)OCCCCCC)OCC,2,2.178,CCCCCCOC(COCC(OCC)OCCCCCC)OCC
3317,0.5735992296580974,0.9349709864905597,0.0127714325303351,0.269607431124332,0.2930570363628806,0.0126340903972739,0.0067804843171798,0.0241186987287112,0.3524221837061257,0.252863781657087,0.0389142321660431,1.0,0.5070753432179701,0.36105385612182,0.0827229473008556,0.9688114103383182,0.0,0.6432931782917994,0.0115874355704818,0.0528631719455289,0.711014039283001,0.0,0.0119686973994923,,,0.0,0.0347353015410935,0.4883122482989276,0.1489548473808845,CC(C)(C)NCCO,2,1.859382951,CC(C)(C)NCCO
7238,0.4394281468018985,0.7399255165477376,0.008008867950672,0.3013145997921453,0.4109958038183787,0.0126340903972739,0.0112026963629209,0.0052246875684245,0.3526355144968037,0.3301876510640094,0.0773713700616424,1.0,0.4353841900332044,0.3570282966811606,0.1384816469775592,0.948937441011153,0.0,0.602952932543217,0.0072663924857671,0.0,0.7122065995995737,0.0161929921688284,0.0058758352601069,0.1147965251736925,0.0239506741958061,0.0052359735152472,0.0347353999803381,0.4883121918452108,0.0,CCCCCCCc1ccc(C)cc1O,2,1.79342219,CCCCCCCc1ccc(C)cc1O
10720,0.5736703588329994,0.7521075271343142,0.02182149290366,0.2877081977174145,0.415510402293509,0.0118621935246749,0.0660690633661793,0.0121416615456344,0.3491355734591798,0.3752713767490384,0.0279555612722805,1.0,0.7116829072475819,0.357235755426687,0.261396206048099,0.9497556626406276,0.0,0.5568348165161827,0.0197984949982938,0.0507703348022055,0.8556466048728284,0.0319128007235657,0.0298277809471599,0.1150650457147121,0.0880956398061558,0.0188011780601587,0.2040105744046446,0.4880207858698953,0.1543545744672248,Nc1c(Cl)cc(C(=O)NC2CC2)cc1Cl,1,3.158910337,Nc1c(Cl)cc(C(=O)NC2CC2)cc1Cl
373,0.574222852406612,0.9364427647707598,0.0166313664165957,0.2670538932561264,0.5907659180924267,0.0353011962482369,0.0118573704812542,0.0613613442564622,0.3252430999380949,0.398650762062079,0.1629162356251402,1.0,0.4975445394952605,0.356586186349988,0.1526807122373413,0.9468296014984622,0.0055595223406923,0.3873546508417194,0.0150895278461234,0.085352973795941,0.8566358637606916,0.0457920326248241,0.0342325845308285,0.4009156982203323,0.1857803191439183,0.0331220276050098,0.0348414813542585,0.4879392311064344,0.0691158399683833,C#CCN1CCC2=C(C1)c1c(OC(=O)CCCN3CCCCC3)cc(C(C)C(C)CCCCC)cc1OC2(C)C,1,3.625480247,C#CCN1CCC2=C(C1)c1c(OC(=O)CCCN3CCCCC3)cc(C(C)C(C)CCCCC)cc1OC2(C)C
7088,0.5747615953125547,0.7647486826643727,0.0111878699103307,0.2706341287531748,0.5011466609138687,0.011719501361781,0.0118759745296574,0.0370892271929844,0.3526522649325311,0.359676501046879,0.0678968903530616,1.0,0.5002266331475188,0.3564890028883141,0.1598560070905096,0.9463493038543754,0.0,0.3751607758667268,0.0101506797650904,0.1585023582939297,0.8535880110311128,0.0693604043158891,0.020582595302269,0.2666013589701392,0.1221972919005794,0.0416115529822544,0.0347572013903773,0.4882211106453353,0.1119715098688871,COc1cc(C)c2[nH]c(C)c(CCN3CC4CCC(CC4)C3)c2c1,2,2.61788717,COc1cc(C)c2[nH]c(C)c(CCN3CC4CCC(CC4)C3)c2c1
2473,0.581575898012143,0.9385748716216016,0.0478631801896316,0.0169419097726229,0.4005932326922155,0.0543330440141998,0.209370415827556,0.0328089671106725,0.3471799588713102,,9.134120781371808e-05,1.0,0.7775970118539306,0.357435350291037,0.2742514088419716,0.755650497986282,0.0346253526844302,,0.0434259442179558,0.0,0.995201145413392,0.0124260028731327,0.0477975118937757,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.5475430060448978,0.4852843818017055,0.0898848663014647,O=[N+]([O-])c1cc([As](=O)(O)O)ccc1O,1,3.512,O=[N+]([O-])c1cc([As](=O)(O)O)ccc1O
9486,0.602408731042477,0.7594710897458988,0.0248817276668184,0.1184598487284002,0.4464851424211761,0.0118621935246749,0.1356451629071172,0.0473225848650626,0.3491084685912806,0.3836818911139669,0.0372313986579358,1.0,0.6721987951855328,0.3603772697236344,0.1869433118274692,0.849396432028035,0.0,0.4766334737821017,0.0316625060613135,0.0537990565294276,0.855652925779416,0.0515156223670776,0.0466200775749855,0.0685876187850858,0.0311069871115477,0.0480314220588154,0.1745016975454877,0.4880205435218885,0.3561429088098498,Cc1nc2n(c1CN=NC(=O)CN(C)C)CCS2,2,2.427093184,Cc1nc2n(c1CN=NC(=O)CN(C)C)CCS2
4681,0.4410176285591238,0.9378653543196748,0.0109622122369801,0.0212421660398442,0.4448483406634463,0.0335766908642588,0.4200408191690374,0.0134201716986649,0.3516094547316056,0.4690521430630213,0.0205244918101572,0.8712258871219836,0.8340898892897197,0.3574571022026786,0.2934132735402278,0.82698880287499,0.006668792743928,0.4502682998679326,0.0249959591242973,0.0938096898198714,0.8541193150815428,0.0181055276248427,0.0505173833482255,0.0748534228538246,0.0479013483916122,0.0045344860777466,0.9999563737589168,0.4882696932468415,0.0,CCOP(=S)(OCC)Oc1cc(Cl)c(I)cc1Cl,1,3.498363729,CCOP(=S)(OCC)Oc1cc(Cl)c(I)cc1Cl
5412,0.5740441375832412,0.7127467025434988,0.0012826857222035,0.2907878493403405,0.4463221746458945,0.0,0.0660245986374948,0.0175758247248988,0.3527087516056829,0.2963065047519855,0.0194060536876056,1.0,0.5093873067214013,0.3572708246293468,0.2091372441375417,0.9501770501053268,0.0,0.5502522248513095,0.001163772202367,0.1116187450956113,0.7118652437964361,0.0126890169052664,0.0130927225222437,0.125433001820018,0.0036267719411177,0.0139625960406593,0.2040017842589564,0.535584955320188,0.0770289431399349,ClCCN(Cc1ccccc1)Cc1ccccc1,2,2.034394471,ClCCN(Cc1ccccc1)Cc1ccccc1
6336,0.442366311263783,0.7098798871475562,0.0171697777073972,0.32713930665489,0.2930087862351803,0.0354438884111308,0.0060451928010359,0.0191302406078036,0.3472862255560932,0.4085248415774231,0.0197823962175663,1.0,0.5756459485876599,0.3617311016804006,0.1610993928089532,0.9713718352510202,0.0059250464290919,0.4060451787032358,0.0155780248199565,0.0,0.8565733622400873,0.0,0.0173646043079087,0.0258174941318504,0.0072535438822354,0.0,0.0348450852412664,0.4879100571127688,0.0,COC(=O)CC(C)=O,2,1.585028954,COC(=O)CC(C)=O
7713,0.4427023146576456,0.7283046187947931,0.0362912963439497,0.3264054659689315,0.3152030065407961,0.0608547613685726,0.0059286465412167,0.0283015583526103,0.3467806630119416,0.4748918615647681,0.0095658209163945,1.0,0.6143820555231136,0.3618220863785655,0.2429808226538125,0.971595751019625,0.0239636735109818,0.5489359083190513,0.0329268511700579,0.0,0.8561131262571217,0.0,0.0280653872479735,0.0307370380080616,0.0239506741958061,0.0,0.0348634899076712,0.4878634050745485,0.0,O=C(O)CC(=O)C(=O)O,3,1.120807466,O=C(O)CC(=O)C(=O)O
8747,0.4403207296749072,0.7517595010480447,0.0153170094419921,0.3306669365994138,0.3577017321584149,0.0360730931208359,0.01069857598648,0.0195990635159048,0.3524455969925592,0.4176287787753143,9.134120781371808e-05,1.0,0.5615977080979124,0.3574346239326346,0.1904348417674872,0.9508396872762248,0.0,0.3803195428760498,0.0138970205276485,0.0,0.8537583964824568,0.0144410045370474,0.0183914689594005,0.0591963696329168,0.0345428495674741,0.0052359735152472,0.0347726004393794,0.4881716524209477,0.0,COc1cccc(OC)c1O,2,2.447623098,COc1cccc(OC)c1O
10564,0.6024078094413226,0.940070654075406,0.0416635325323145,0.030339723331762,0.5191328945944076,0.0330073162949964,0.1359638499790377,0.0384118419339329,0.3465241630123888,0.4403493107792041,9.134120781371808e-05,1.0,0.8017642569668895,0.3574215914245541,0.2845371099913078,0.8451483271033574,0.0146511233549454,0.4760285456426404,0.0408110486521434,0.135222136933881,0.9952018291683408,0.0418032666046092,0.0697355446703469,0.1784249092234468,0.0663310963986106,0.0403841512524415,0.2040105888730815,0.4852859406702495,0.1933668706149139,O=[N+]([O-])c1cc(Cl)c(/N=N/c2ccc(N3CCS(=O)(=O)CC3)cc2)c(Cl)c1,2,2.128,O=[N+]([O-])c1cc(Cl)c(N=Nc2ccc(N3CCS(=O)(=O)CC3)cc2)c(Cl)c1
4200,0.5771750673872387,0.9382350576410052,0.193115461509531,0.1138663008785203,0.7557626074857788,0.181649695070225,0.1360584721619305,0.1931938913272747,0.3470153994928448,0.4572063978693092,0.291522378395179,1.0,0.7137746457584853,0.3573538413331627,0.2211519872499912,0.8449795141139095,0.1656968297672335,0.4207098325314519,0.2364002083295916,0.1436519567914047,0.8574798876333819,0.1479210782462699,0.2424025149842642,0.0,0.0,0.1171145319171218,0.1745559073455904,0.4878788008019641,0.2088192742793416,CCC1=NC(=O)C(C(C)O)NC(=O)c2csc(n2)C23CCC(c4nc(C(N)=O)cs4)NC2c2csc(n2)C(NC(=S)c2csc(n2)C(C(C)(O)C(C)O)NC(=O)C2CSC1=N2)C(C)OC(=O)c1cc(C(C)O)c2c(n1)C(O)C(C=C2)NC(C(C)C)C(=O)NC(C)C(=O)N=C(C)C(=O)NC(C)C(=O)N3,2,2.582873498,CCC1=NC(=O)C(C(C)O)NC(=O)c2csc(n2)C23CCC(c4nc(C(N)=O)cs4)NC2c2csc(n2)C(NC(=S)c2csc(n2)C(C(C)(O)C(C)O)NC(=O)C2CSC1=N2)C(C)OC(=O)c1cc(C(C)O)c2c(n1)C(O)C(C=C2)NC(C(C)C)C(=O)NC(C)C(=O)N=C(C)C(=O)NC(C)C(=O)N3
6614,0.5743108205873189,0.737315758401303,0.088386547635543,0.2674904553501948,0.6151145345311447,0.1090754323398713,0.0079563199781513,0.0943194405438041,0.3470430824504955,0.4049004563216641,0.2224362359046525,1.0,0.5774986502865564,0.3607323110134879,0.1320340149261098,0.9671008859750586,0.0842276414888523,0.5494277287488216,0.0801925252779223,0.0280895348853616,0.8565322776665462,0.0,0.0854304873330668,0.1871940010780403,0.3450232154481576,0.0,0.0348803853135423,0.4878853229671384,0.1302554917036237,CC(C)CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(C)C(=O)NC(CC(C)C)C(O)CC(=O)O)C(C)C)C(C)C,2,2.292195291,CC(C)CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(C)C(=O)NC(CC(C)C)C(O)CC(=O)O)C(C)C)C(C)C
10140,0.5761586336090281,0.9369397370982008,0.0195649161701538,0.2601991445517728,0.49531134837208,0.0343675026457437,0.0115333293879248,0.0230752137377769,0.3544799991101297,0.3947451838227599,0.038721232945992,1.0,0.5897556710369857,0.3567641449087324,0.2076529421862569,0.9476568726899792,0.0057442031551818,0.3764069268852827,0.017751117975611,0.10147206110012,0.8558018925955904,0.0605364179175033,0.0344580475650182,0.1339696922956547,0.0274166778706938,0.0271154459329929,0.0348146229578378,0.4879882146073332,0.1139322299910229,CC1(C)COC(Cn2ccnc2)(c2cc3ccccc3o2)OC1,2,2.494667927,CC1(C)COC(Cn2ccnc2)(c2cc3ccccc3o2)OC1
1551,0.5741484194450222,0.7480050474586267,0.0184524634296007,0.2981339673284098,0.4914514861752999,0.0354438884111308,0.0660274807758013,0.0256834351528663,0.3488846875122869,0.4121895734994403,9.134120781371808e-05,1.0,0.6280555268350967,0.3570180335344073,0.2731494884836418,0.948834770305297,0.0,0.3940418756185829,0.0167417970223235,0.0771434024410775,0.85585648015537,0.0403180107463269,0.0314970804213207,0.2533051251986664,0.074023142222144,0.0147943527647871,0.2040017873802702,0.4879711635414142,0.0579920360250633,CN1C(=O)COc2cc(C(=O)C=Cc3ccc(Cl)cc3)ccc21,2,1.971497182,CN1C(=O)COc2cc(C(=O)C=Cc3ccc(Cl)cc3)ccc21
2891,0.1787513930314763,0.739937699434469,0.0,0.2286448834118089,0.3402484215766753,0.0,0.2092160957747769,6.257541731269304e-05,0.3418354922529458,0.314654589546366,9.134120781371808e-05,1.0,0.5477532620785761,0.3570810995876725,0.3372644902373203,0.948602431642355,0.0,0.6036731929517631,0.0,0.0391341227807412,0.5936215545155534,0.0161929921688284,0.0116710754691667,0.0966308864047853,0.0239506741958061,0.0052359735152472,0.5909052742036022,0.7855229072663636,0.0,C=Cc1cc(Br)ccc1Br,3,1.617010621,C=Cc1cc(Br)ccc1Br
3902,0.5758257883470119,0.7518264173358942,0.0176963122785486,0.3096269791798878,0.4462204264129741,0.0118621935246749,0.0112108492261224,0.0307521075603069,0.3491181566764409,0.4166883713505333,0.0394734512273189,1.0,0.5685291446011804,0.3569953392960681,0.1769801174696403,0.9488619767870644,0.0,0.4790620950316578,0.0160557461252491,0.1124340406778354,0.8556564311346723,0.0277486717965912,0.0262616631535691,0.1098577222805025,0.0596824975372054,0.0301384163955,0.0348052308696192,0.4880204147207514,0.2131084299348896,Cc1cccc(C)c1NC(=O)N=C1CCCN1C,2,2.470665485,Cc1cccc(C)c1NC(=O)N=C1CCCN1C
8860,0.4413980566680002,0.7534691729541196,0.0067578534808685,0.3034472694728072,0.3725179704056648,0.0118621935246749,0.0102524181780736,0.0059087712177403,0.34914349917784,0.3168568516738775,0.0773713700616424,1.0,0.4428655862089076,0.3581689027661923,0.1328862608143502,0.9545017549263533,0.0,0.5256606057423195,0.0061313553995079,0.0280895348853616,0.855641771608377,0.0246523367723394,0.0058525931043503,0.0980759449192406,0.0345428495674741,0.0287761443656685,0.0348050395121371,0.4880211918060542,0.0,CCCCCC1=C(C)CCC1=O,2,1.822858216,CCCCCC1=C(C)CCC1=O
4770,0.5736078808671425,0.7310101321596335,0.0250361250222688,0.1139657794808967,0.4553496452722843,0.0355865805740247,0.135890589390903,0.0336061328632815,0.3488814153308335,0.3688447467772305,0.0364443961853925,1.0,0.722921841835785,0.359151554690245,0.2635222723529646,0.8450016195462867,0.0112080570150133,0.5432542291579441,0.0510335662075034,0.0251673370741379,0.8559898848693693,0.0240619564130122,0.0439979864475879,0.0955723196844564,0.076442660709053,0.047771579093448,0.1745242548369898,0.487971093942149,0.0659605543222735,CC(SC(=O)c1cccs1)C(=O)NC1CCSC1=O,3,1.623856877,CC(SC(=O)c1cccs1)C(=O)NC1CCSC1=O
8697,0.4394282809069656,0.936584407572218,0.008008867950672,0.2648219311271615,0.4247650884146374,0.0126340903972739,0.0116288577155106,0.0052246875684245,0.3524264102428379,0.3339380292402487,0.0875879453628142,1.0,0.4309371199256104,0.3567076554581239,0.1352032304151124,0.9473715747453484,0.0,0.5901408219660359,0.0072663924857671,0.0,0.712231427891566,0.0146520146520146,0.0058859547233763,0.0659836393778577,0.0512502846513989,0.0045344860777466,0.034735403059852,0.4883121826993137,0.0,Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,2,1.805935654,Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
11026,0.5742228879752866,0.7109676835615282,0.0616322571705694,0.309778256898412,0.4678984421144818,0.0979851356877953,0.005077405579019,0.094450618635331,0.3468280985218973,0.423050357732278,0.0095658209163945,1.0,0.6696376784585254,0.3626648954052885,0.1714351261089094,0.9767248521645314,0.0496851093894101,0.5648038198494979,0.0559185359458342,0.0572634389105794,0.8561872431081186,0.0,0.059595452701446,0.0987196832798934,0.0137083389353469,0.0,0.0348926060503125,0.4878636933253067,0.1296943818796519,O=C(O)CN(CCCN(CC(=O)O)CC(=O)O)CC(=O)O,2,2.281985894,O=C(O)CN(CCCN(CC(=O)O)CC(=O)O)CC(=O)O
489,0.5751697213841729,0.7438235970408738,0.0309071834359349,0.3368722916395866,0.3614837019612165,0.0109284999221816,0.0107312628080276,0.0051008047451051,0.3544958691563608,0.4052010325031158,9.134120781371808e-05,1.0,0.6711374319941064,0.3573625290240544,0.2374332288276847,0.9506741374479564,0.0,0.4121319503404296,0.0280418814317271,0.024880933399369,0.855737849212465,0.0383171819804594,0.0251653414585484,0.0832281087273516,0.0406773778846502,0.0138395559296488,0.0348073586953072,0.4880123820324455,0.3157648575299479,Nc1ccc2oc(N)nc2c1,2,2.1736319930000003,Nc1ccc2oc(N)nc2c1
4846,0.4423783130709182,0.7410771042466193,0.0548110611849007,0.2603752640258745,0.3831097152510814,0.0876667359083184,0.0065290085873025,0.0684299611114313,0.3472620518222039,0.4429702175245832,0.0361190704168532,1.0,0.59100210159718,0.3613543707512875,0.1495964441622352,0.9697677733081744,0.0367177786685314,0.5875786213773432,0.0497297103141107,0.0,0.8556562640018976,0.0,0.0397611331129615,0.0247752386431558,0.0823457121221682,0.0,0.0348496912383025,0.4879147761934906,0.0,O=C(O)C(O)C(O)C(O)C(O)CO,3,1.276402029,O=C(O)C(O)C(O)C(O)C(O)CO
11084,0.5736084481547634,0.9352186203245054,0.0115204180605316,0.2714328243626974,0.4233248852888763,0.0118621935246749,0.0660691409756991,0.0116332717125703,0.3253790650058806,0.3712281917832213,0.0286976568648714,1.0,0.6539260743133126,0.3564404559435331,0.2665675479829379,0.9461228145026932,0.005497857406268,0.5463271045692603,0.0104523984842226,0.0682843501770841,0.8556467291443854,0.0154168328399009,0.0240577988170221,0.0967316521842524,0.0426752498792811,0.0052359735152472,0.2040105750936635,0.4880208236894412,0.0765503008121521,C#CC(C)(C)NC(=O)c1cc(Cl)cc(Cl)c1,3,1.592222541,C#CC(C)(C)NC(=O)c1cc(Cl)cc(Cl)c1
9035,0.5736152972823356,0.7404060112362727,0.0182782715414002,0.2651955707780581,0.3620439320990506,0.0237243870493498,0.0092006170997683,0.0120055346543455,0.3489248899867134,0.3691851675536612,0.0190403006249754,1.0,0.6217239213011533,0.3588809551380914,0.2091682970870703,0.9580147690242306,0.0,0.5504314773342023,0.0165837538837305,0.0,0.8558251998769217,0.0452629290036708,0.0183927747758717,0.0887033161588275,0.0615483608011545,0.0323222110505625,0.0348149478334696,0.4879716182367954,0.1132846516610398,O=C1NC(=O)C2CC=CCC12,3,1.383501749,O=C1NC(=O)C2CC=CCC12
2721,0.4429315956594926,0.7094131482774716,0.0171697777073972,0.3808458184901367,0.2680811909648863,0.0354438884111308,0.0041391841639125,0.012131138249959,0.3468741627618046,0.4079634295590744,0.0205244918101572,1.0,0.5947473808084303,0.363520400478677,0.1764063081929579,0.9798306206804592,0.0118500928581839,0.4754658142016276,0.0155780248199565,0.0605793367357737,0.8573295315243263,0.0,0.0173885792514852,,0.0072535438822354,0.0,0.0348666643419873,0.4879426025243637,0.0,CC(=O)OC(C)=O,2,2.2096384,CC(=O)OC(C)=O
9179,0.9965253083978542,0.938036439546308,0.0423484233654664,0.2628267623054697,0.5719985570043007,0.1150516435095219,0.0660276239074146,0.0624625669391853,0.3488489813841958,0.5837309937203784,0.0272188704512507,1.0,0.7854250979915235,0.3570658221985594,0.2727231458920821,0.9490705311027078,0.0422220085400003,0.408842758957778,0.0384224421256801,0.0744010843886242,0.9966278899237528,0.0801844503334169,0.0880376296650152,0.2573810808624462,0.1205983632310326,0.0385690363234168,0.2040017931840173,0.4131876569289241,0.1143699335629053,COC(=O)N(C(=O)N1COC2(C(=O)OC)Cc3cc(Cl)ccc3C2=N1)c1ccc(OC(F)(F)F)cc1,2,2.810279419,COC(=O)N(C(=O)N1COC2(C(=O)OC)Cc3cc(Cl)ccc3C2=N1)c1ccc(OC(F)(F)F)cc1
7708,0.5751317835587002,0.7647802790502306,0.0122211445198836,0.2980394869918555,0.4948754224626227,0.0,0.0660274795839866,0.0435574378557857,0.3545089498104509,0.3814387164105393,9.134120781371808e-05,1.0,0.581815413990993,0.3563334246182073,0.2267143036673356,0.945809158517719,0.0,0.4890701931779526,0.0110881629281083,0.1593300044490353,0.7174970886367765,0.0382264074603115,0.0343587400164398,0.2565068799190509,0.0922620458151099,0.0221647215388346,0.2040017872518156,0.5353459788336349,0.2329186920007971,CN1CCN(C2=c3ccccc3=Nc3ccc(Cl)cc3N2)CC1,1,3.114649521,CN1CCN(C2=c3ccccc3=Nc3ccc(Cl)cc3N2)CC1
3608,0.4399257785825363,0.760174340667213,0.00365407074566,0.2832326485584192,0.3826760094892776,0.011719501361781,0.0663543589357888,0.0062329837249247,0.3523852238691298,0.3980764392744529,0.0295314241124171,1.0,0.6921925016583689,0.3588915377376764,0.3280883701087387,0.9569699140291208,0.0,0.3948523734574175,0.0033153140209407,0.0,0.8537200066882094,0.0,0.0348230252913471,,0.0701041921780055,0.0,0.2040388584627537,0.4882403796614005,0.0,CC(C)OC(Cl)=C(Cl)C(Cl)=C(Cl)Cl,2,2.371139641,CC(C)OC(Cl)=C(Cl)C(Cl)=C(Cl)Cl
8043,0.574984295075698,0.7479221375128837,0.0169639145667966,0.1083264089014121,0.4187517099076802,0.0,0.1361237167858449,0.0101390340728975,0.3490567707728331,0.443651828451552,0.0103079165089854,1.0,0.7331529768533754,0.3571285053501607,0.3471945808246308,0.8420979522498654,0.0,0.523952203554485,0.0356782385373825,0.0,0.855643323484223,0.0513550745428442,0.0332466601718551,0.0911322042974847,0.0837562387264724,0.0611193396725697,0.174531230324806,0.4880209965511354,0.1735416522600263,Cc1ccc2nc3sc(=O)sc3nc2c1,2,2.2084135540000003,Cc1ccc2nc3sc(=O)sc3nc2c1
7818,0.5815847469660433,0.7295935332486461,0.0299807993032324,0.3483156977540173,0.3724783011076846,0.0250640900135946,0.0109119396080941,0.016585657845715,0.3473531735106606,0.4215950655473354,9.134120781371808e-05,1.0,0.7175033863065343,0.3572429260667452,0.2591362409715055,0.9500891265190452,0.0048868076169572,0.5243974341448336,0.0272013792855731,0.0530777646239325,0.9952009001391204,0.0094099417609976,0.0299633407287004,0.0851659693582735,0.0048356959214902,0.0060459814369954,0.0349595229331513,0.4852873835383451,0.2024397184835391,O=[N+]([O-])c1ccc(/C=N/O)cc1,1,2.965,O=[N+]([O-])c1ccc(C=NO)cc1
11296,0.5820913515250579,0.7657395335441439,0.0579940220511094,0.319297125058776,0.4941261471721248,0.0484045746979381,0.0121548257452251,0.0208394756810996,0.3468505119443282,0.4807578405510969,9.134120781371808e-05,1.0,0.702600865076503,0.3566745871844932,0.3469031059721291,0.9472970235804464,0.0316912238217274,0.523812519948381,0.0526175894829474,0.1526328934242219,0.9955152204726369,0.0638320205652377,0.0604259753215505,0.2091397794337721,0.1820641288588693,0.0277290588446685,0.0349995217325598,0.4852275358591551,0.1654566870115034,O=C1c2cc([N+](=O)[O-])ccc2-c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-],3,1.502508421,O=C1c2cc([N+](=O)[O-])ccc2-c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-]
12054,0.5749893645554749,0.746616485955167,0.0369009679526514,0.3304649768504211,0.5256019346819812,0.0354438884111308,0.0112027196936008,0.0292691812836705,0.3488888777971166,0.3957212578318021,0.0194060536876056,1.0,0.6222428182157566,0.3570713283437736,0.235421809270577,0.949123535132728,0.0,0.3763734229666901,0.0334800021551336,0.1900409290141513,0.8558514262594402,0.0238257151526781,0.0448825787675988,0.2597939026931389,0.0893532491936562,0.0160513539023063,0.0348180685215636,0.4879708781114966,0.1795466884802973,COc1ccc(C(=O)NCc2cccnc2)cc1C(=O)NCc1cccnc1,2,2.098546821,COc1ccc(C(=O)NCc2cccnc2)cc1C(=O)NCc1cccnc1
6369,0.4394257154193286,0.9351995349959168,0.008008867950672,0.2668633298486176,0.2707471917108931,0.0126340903972739,0.0087654235129785,0.0108867060429725,0.3418214475473191,0.2657019206120415,0.038263808228407,1.0,0.4549299252087643,0.3592260509876352,0.1050752565993125,0.9596728180017736,0.0055595223406923,0.6622238571346574,0.0072663924857671,0.0,0.7121619918168156,0.0,0.0055713120881839,,,0.0,0.0347353586152988,0.4883123046378553,0.0,C=CC(C)(O)CC,2,2.155600612,C=CC(C)(O)CC
8,0.5744904448003256,0.9356491133015156,0.016017735901344,0.2527661008235156,0.5083136690438519,0.0363596746279318,0.0109276939736159,0.0481242138585549,0.35242546681471,0.3766614967053177,0.1147100698346902,1.0,0.4666348440318188,0.3572734827986183,0.1179636426560467,0.9501844496145678,0.0,0.5342435695352126,0.0145327849715342,0.024338748829441,0.7111697596428231,0.0063445084526332,0.0193333238798092,0.0671235778720966,,0.0069812980203296,0.0347445966926793,0.4882608549198954,0.0570566114713811,CCCCCCCCCCCC[N+](CCO)(CCO)Cc1ccccc1,2,2.686748254,CCCCCCCCCCCC[N+](CCO)(CCO)Cc1ccccc1
12972,0.5738847966899956,0.7433803336170131,0.1061659969516419,0.2558320088719755,0.5493341673027308,0.1100484574334937,0.0073574560207499,0.1256786110035504,0.3524456211000298,0.374041185354408,0.1453197626093343,1.0,0.6412302538557196,0.3607122429426224,0.1341147589353195,0.966969533031336,0.0915025250976074,0.5181586852676365,0.0963237010829546,0.0814948914008186,0.8544326186182443,0.0518808015858264,0.0859200574739318,0.1561774267623193,0.3263256714425274,0.022554550327685,0.0348335849599535,0.4881013756435552,0.1724221931154287,NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O,3,1.794738931,NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(N)CC1O
11924,0.4412747590542605,0.7403253616665043,0.0219244244739602,0.2986297129829218,0.4725970460319593,0.0703170081706861,0.0107058589574218,0.0466819438007724,0.352666234555594,0.4557318961102052,0.0298059722986869,1.0,0.5537913073647818,0.3574376369038037,0.1661706632309319,0.9508649856650184,0.0,0.408652788314583,0.0198918841256442,0.0554423859948921,0.8546711338417672,0.0272792281255062,0.0399150010764713,0.1138728344787534,0.0349164124699611,0.0126407582727362,0.0348171166401896,0.4881025011797435,0.0,CCOCCOCCOC(C)Oc1ccc2c(c1)OCO2,2,1.930636162,CCOCCOCCOC(C)Oc1ccc2c(c1)OCO2
2880,0.443164891323758,0.9391672298470086,0.0317860606900374,0.0295686405291351,0.4317285086597227,0.0785499787354788,0.1358073318883361,0.0277945476461452,0.349024629198425,0.5709560900369905,0.0205244918101572,0.657182407232675,0.654831438820869,0.36040013817065,0.15789039946481,0.8681690193817854,0.0207636128762337,0.4791853178083036,0.0358865681291643,0.0622072743309023,0.8554457546233869,0.0,0.0580156685752347,0.0064543735329626,,0.0,0.1650909254925585,0.4879536360975597,0.0,C=C(OP(=O)(OCC)OCC)P(=O)(OC)OC,1,3.221607185,C=C(OP(=O)(OCC)OCC)P(=O)(OC)OC
3766,0.4431462211642039,0.9404225578749984,0.0306854846691343,0.0301955709370357,0.4074465653031009,0.0533725465029318,0.136005912461687,0.0526075063736652,0.3462957584316694,0.4100002268073672,9.134120781371808e-05,1.0,0.7828725550279084,0.3641041718486621,0.2212990889929534,0.8450935631409883,0.0313183923224458,0.5152264641193016,0.0338607424435624,0.0514471734594843,0.8553773882480102,0.0,0.0550953141657514,,,0.0,0.2040105824634255,0.4878888311370165,0.0,O=S(=O)(CCCl)COCS(=O)(=O)CCCl,1,3.250647953,O=S(=O)(CCCl)COCS(=O)(=O)CCCl
1716,0.5731418566937727,0.9409522592341232,0.0238167818048654,0.0312960091600991,0.3398833024598953,0.0208265225705754,0.1359207408432199,0.0138790842774894,0.3458206768007642,0.3930904883320565,0.0552104790712392,1.0,0.6510485838928564,0.3608124043669475,0.1403690682835421,0.8463714838187774,0.0099489743934044,0.5372615079134699,0.024618810725382,0.0,0.8550177662587239,0.0044862449501523,0.023862098277945,0.0392661070671372,,0.0222143542724669,0.1745509637552165,0.4879909183161801,0.1054675332796525,NS(=O)(=O)C1CCCCC1,1,3.30974192,NS(=O)(=O)C1CCCCC1
11426,0.5911846858888168,0.7268746242840138,0.0233456719254141,0.3424796643437664,0.3154004750684419,0.0235816948864559,0.0039043555071878,0.0250887597067604,0.3418056972529354,0.4805183484485589,0.0103079165089854,1.0,0.7044542391122254,0.3637456741479613,0.1573114346143252,0.98169328972357,0.006048062309157,0.4303219010118655,0.021181372460983,0.0308318529378149,0.8586391210330097,0.0,0.0305132834703502,0.0064543735329626,,0.0,0.0349032429299185,0.4858757325933823,0.2682712467324208,CCOC(=O)N(C)N=O,1,2.865692773,CCOC(=O)N(C)N=O
7836,0.5739686483705044,0.938978325996492,0.0153486806943922,0.0300093552650402,0.3974953861602071,0.0336788742236962,0.1357341391482959,0.0246946201018974,0.3515861128708497,0.5133197294030665,0.0307410671113289,0.8543671913602032,0.6956255237782285,0.3607341871934774,0.1530604963527568,0.8699374072211191,0.0076890528130231,0.4555967317601931,0.0174493992564788,0.0814786027649354,0.8546334191349911,0.0,0.0389937217532764,,,0.0,0.2040017852280919,0.488126094005244,0.0940969732739828,CCOP(=O)(O/C=C/Cl)N(CC)CC,1,3.502,CCOP(=O)(OC=CCl)N(CC)CC
6467,0.5736806350199586,0.9351974562148048,0.0365882143352006,0.2586126624112397,0.4434768010440575,0.0363584774466237,0.0082645884169587,0.0294456616228747,0.3472371790450247,0.3947750845928721,0.0952018913562526,1.0,0.5713270934464614,0.3598170269105228,0.1313661231617021,0.9626342789227432,0.0119220905913562,0.5534173413380252,0.0331962428835688,0.0545211208581261,0.8558248142719899,0.0171752618554188,0.0295706293807327,0.1023900706752865,0.0316580526978606,0.0157079205457417,0.034843121452318,0.4879123476722464,0.1307047460205789,CC1(C)CCC(NC(=O)C(N)CCC(=O)O)CC1,2,2.253490508,CC1(C)CCC(NC(=O)C(N)CCC(=O)O)CC1
1251,0.5736087815167765,0.7396499990849054,0.0115204180605316,0.2825913165235242,0.423003485482874,0.0118621935246749,0.066027360284651,0.006034055035829,0.349094603503454,0.3417627914526631,0.0496900265284907,1.0,0.5708779763167574,0.3572068015076127,0.1798138624447319,0.9497382732337348,0.0,0.5516519176548226,0.0104523984842226,0.0727431354760271,0.8556434521458501,0.0161929921688284,0.0183509711581501,0.1183403388876287,0.0534730385728846,0.0052359735152472,0.2040017845529536,0.4880208220749128,0.0785622113473966,CCCC(C)C(=O)Nc1ccc(C)c(Cl)c1,3,1.672181194,CCCC(C)C(=O)Nc1ccc(C)c(Cl)c1
12743,0.4399804732082562,0.524776932518313,0.011662938696332,0.3001522467143387,0.4743779975749508,0.0243535917590549,0.0089539951814351,0.0252610819904528,0.3524254231372971,0.2856066084923546,0.1429506324291177,1.0,0.4264165177321695,0.359137199801145,0.1010859028750362,0.9592940039405954,0.0,0.4963426452481697,0.0105817065067078,0.0289035036829259,0.8532396751746889,0.0,0.0121957006040424,,,0.0,0.0347571691071102,0.4882129056781341,0.0,CCCCCCCCC=CCCCCCCCCOCCO,3,1.494859401,CCCCCCCCC=CCCCCCCCCOCCO
13306,0.5765500604534595,0.9364605993261492,0.0246283576476177,0.0948151993645637,0.4706048480837081,0.0356930943030305,0.1390480897129574,0.0505690063429008,0.3488911322163725,0.4921217103615586,0.0651835051695329,1.0,0.7139957427097068,0.3611224164738052,0.1895428633791798,0.8356139302540565,0.0107598884059099,0.5270465012114425,0.0496075860706524,0.1304653287627848,0.8569025825388099,0.0557994787750089,0.0584410990706779,,0.0140064392381388,0.0574534833560099,0.1753681855705717,0.487665361419211,0.1848301473070422,CN(SSC(C)(C)C)C(=O)O/N=C1/SC(C)(C)C(=O)N1C,1,3.07,CN(SSC(C)(C)C)C(=O)ON=C1SC(C)(C)C(=O)N1C
200,0.5747124304653719,0.7107266751989473,0.005103030542964,0.3592840830837493,0.2985561108916494,0.0,0.0102892620726686,0.0051008047451051,0.3418446365071382,0.3107570674912869,9.134120781371808e-05,1.0,0.5014019070201389,0.3578086473636253,0.2211931502500199,0.9529090371965664,0.0,0.5365922190214045,0.0046299455828738,0.0542193706370654,0.7136258014793881,0.0063445084526332,0.0065977224099183,0.0489150044517883,,0.0054076901935295,0.0175673216552577,0.5354242666110967,0.1552373416923531,C=Cc1ccncc1,1,2.92485796,C=Cc1ccncc1
10033,0.5749827842223436,0.7555480161766228,0.0196916011797541,0.316309319718006,0.5235050534698538,0.0237243870493498,0.0117487704232819,0.0293486333667125,0.3489242325067528,0.398158322654777,0.0095658209163945,1.0,0.5554107975934304,0.3569096503812271,0.2802371081499638,0.9484005300371636,0.0,0.5252546669351907,0.0178660584400423,0.0524282837148027,0.855850950182954,0.0770170592750533,0.0263856403378165,0.4060516490090868,0.1691058153182458,0.034431811766226,0.0348150445618173,0.4879716171930638,0.1006688470479202,O=C1c2ccccc2C(=O)N1CC1=Nc2ccccc2Cc2ccccc21,2,2.107536683,O=C1c2ccccc2C(=O)N1CC1=Nc2ccccc2Cc2ccccc21
5874,0.441398302250086,0.7090874261224359,0.0067578534808685,0.2789215966272718,0.4288690085736122,0.0118621935246749,0.0077540505258876,0.0059087712177403,0.3491481691678331,0.2890224403902743,0.1334761527205368,1.0,0.4133866968209212,0.3605246084361224,0.1090174667695678,0.9659637066189982,0.0,0.5203079561294275,0.0061313553995079,0.0561790697707233,0.855637165836187,0.0,0.0058391340172092,0.0953693658595209,0.0072535438822354,0.0,0.0348050506986071,0.4880211528329842,0.0,CC1CCCCCCCCCCCCC(=O)C1,3,1.502272312,CC1CCCCCCCCCCCCC(=O)C1
3691,0.5747149716425051,0.7501903321835286,0.0346364734060452,0.3268748419685545,0.4011145319196284,0.0489925678438977,0.0101605353690507,0.0274935918799751,0.3468489607838195,0.4562014619298319,0.0197823962175663,1.0,0.6604829943919595,0.3579253226580724,0.2318757786159702,0.953498936331028,0.0175018037534997,0.5501974729192427,0.0314254413534239,0.0271096853185327,0.8558378766190022,0.0111366982474116,0.0294541153925927,0.0856104969601908,0.0737783374074686,0.0040557676451471,0.0348563558531396,0.4878636897697588,0.0903792494983133,CCc1cnc(C(=O)O)c(C(=O)O)c1,2,1.764988409,CCc1cnc(C(=O)O)c(C(=O)O)c1
6685,0.4422716251819183,0.9379362087129304,0.0104119242265286,0.2565385893744677,0.4639368307387533,0.0235816948864559,0.0116840054944707,0.0122672651412479,0.3253547341230194,0.4007844384584157,0.0798722050256849,1.0,0.4643473538548384,0.3564705925563772,0.1547880611642745,0.946236108483844,0.0060587090966886,0.4312411983384744,0.0094466694204486,0.0,0.8565501775344854,0.1298762784643589,0.0125079089193707,0.0932253980980195,0.0806890550555168,0.1526170872377261,0.0348393222355285,0.4879542623310809,0.0,C#CC(OC(=O)C1C(C=C(C)C)C1(C)C)C(C)=CCC,2,2.213081156,C#CC(OC(=O)C1C(C=C(C)C)C1(C)C)C(C)=CCC
3280,0.5749439444727622,0.7300875365384367,0.0233140006730141,0.1140380832540256,0.4465255182498423,0.0362157852837298,0.135873564800573,0.0172209115246097,0.3491300550908697,0.4344610239715724,0.0103079165089854,1.0,0.6714246438759431,0.3574374613448966,0.2684032052352263,0.8450331622226833,0.0,0.4488887905329365,0.0312961333309387,0.0302896683678868,0.8566168062320461,0.0228668157037336,0.0314983874001448,0.1420698453540297,0.0410697500502531,0.018871444856078,0.1745125504347221,0.4879418053771324,0.0686722550019639,C/C(O)=N/c1ccc(OC(=O)c2cccs2)cc1,2,1.76393022,CC(O)=Nc1ccc(OC(=O)c2cccs2)cc1
10109,0.4415113702698536,0.9378558676257808,0.0104119242265286,0.0231901411109367,0.3168551800567042,0.02248664393561,0.139180605829686,0.0198026095401539,0.3513620089621612,0.3700201376486403,0.0197823962175663,0.8964230253405802,0.6446085393798415,0.3625086047967734,0.1399174537661719,0.8414239630084378,0.0065219749053461,0.5192881731005732,0.0220577935022718,0.0580604967142364,0.8541503609936502,0.0,0.0251833818400314,,,0.0,0.1745779975485854,0.488144797964362,0.0,CCCP(=O)(OC)SC,0,3.827880819,CCCP(=O)(OC)SC
12172,0.5759564509154982,0.7303129077071729,0.0328272531126902,0.2922468233053681,0.3614837019612165,0.0237243870493498,0.0052032385877403,0.0305450962994141,0.348870239046928,0.4246978248796536,0.0090066018551187,1.0,0.7532234171548576,0.3623113871213976,0.2790845305182951,0.975648426906582,0.0119727947494655,0.5687493906188117,0.0297839478457642,0.027187367914746,0.8558333943588412,0.0383171819804594,0.0385393991256537,0.0277427029091172,0.0406773778846502,0.0144917939076392,0.0348149579843243,0.4879702454607409,0.4585526158543053,O=C1N=CC2NC(=O)N=C2N1,2,1.922094944,O=C1N=CC2NC(=O)N=C2N1
8419,0.4422965016586051,0.9354282249803082,0.0140659949721886,0.260216586261561,0.4004719736776626,0.0353011962482369,0.0073707939601262,0.024608081756472,0.3473187617782009,0.3919079434133906,0.0859107549575813,1.0,0.5011610908147224,0.3606510153599883,0.1259835281044714,0.9665478588285324,0.0,0.4125052829587289,0.0127619834413893,0.0864687381386102,0.856623976067905,0.0153169983529379,0.0188288934896742,0.0500753036137326,0.0036267719411177,0.0090689721554932,0.0348413141052372,0.487939596759858,0.0,CCCC1CC(C)(OC(C)=O)CCO1,2,1.648420732,CCCC1CC(C)(OC(C)=O)CCO1
5438,0.4422536312229379,0.7311875790550882,0.0147667214315406,0.3246727957915918,0.4263022995879751,0.0244962839219488,0.01177796951214,0.0112589689847476,0.347363716725086,0.4013616619997314,0.0095658209163945,1.0,0.5049650571239144,0.3566316740600582,0.2441408048257795,0.947038293135244,0.0059250464290919,0.5805729820077967,0.013397747885275,0.0,0.8556543337146532,0.0145902112202397,0.0112973585822577,0.1863207128408931,0.0290743092878209,0.0130272794573251,0.0348385704620323,0.4879529614957073,0.0,O=C(O)Cc1ccc(-c2ccccc2)cc1,1,3.111999759,O=C(O)Cc1ccc(-c2ccccc2)cc1
2980,0.4423139373471072,0.7393512866784573,0.0387933252835566,0.2586278064205283,0.5023875015157735,0.0623985551137706,0.0095680206817301,0.0452565303609194,0.3472774628745972,0.3936730403824634,0.122599030792993,1.0,0.5023208548752465,0.3588471714986304,0.1354574818286629,0.9578525944918946,0.0241011737191578,0.580309584061232,0.0351969253425764,0.0820684711735597,0.8556549563778983,0.0368035844001598,0.0288834033402204,0.2384055502377614,0.0644155226671887,0.0372602668429125,0.0348440571395833,0.4879253008204322,0.0,CCCCCC(O)C=CC1C(O)CC(O)C1CC=CCCCC(=O)O,2,2.481414451,CCCCCC(O)C=CC1C(O)CC(O)C1CC=CCCCC(=O)O
9468,0.442597991961964,0.7084220250908606,0.0208238484530572,0.3143321152240103,0.3943848581578325,0.0471633897729119,0.005895841962752,0.0254887345313112,0.3488668594608775,0.4036764394834036,0.0584224106444807,1.0,0.5324292206495541,0.3619527147456247,0.1340534963092308,0.9726378060002616,0.0,0.4094504900651758,0.0188933388408972,0.0,0.8568306502137686,0.0,0.0245872637334167,0.0580784370537536,0.0048356959214902,0.0,0.03485770859323,0.4878635251638148,0.0,CCCOC(=O)CCC(=O)OCCC,3,1.493643833,CCCOC(=O)CCC(=O)OCCC
8688,0.5749614253468633,0.7121384464872398,0.011651061976682,0.2289977318202413,0.3393856085403106,0.0118621935246749,0.2091794930869869,0.0062086952830543,0.3413746954655735,0.3666776560453698,9.134120781371808e-05,1.0,0.7139957427097068,0.3574494432591742,0.3489322848752169,0.9506989352194056,0.0,0.564187366425875,0.0105709308381674,0.0195670613903706,0.8556950752327979,0.0125062767852494,0.0180380157225449,0.0777091382754388,0.0048356959214902,0.0060459814369954,0.5908965419164289,0.4880190436437298,0.1222951643366986,O=C=Nc1ccc(Br)cc1,2,1.791556885,O=C=Nc1ccc(Br)cc1
8568,0.4394267978427628,0.9352035775060272,0.008008867950672,0.26638663361823,0.4667111694130982,0.0126340903972739,0.0101571554931341,0.0108867060429725,0.3418055353787153,0.2713046901197672,0.1162859326748267,1.0,0.4149234383321597,0.3582794228436394,0.1241758292505176,0.955098190642215,0.0055595223406923,0.6036799594531249,0.0072663924857671,0.0,0.7121634600468125,0.0,0.0056555768819374,0.1081430231460422,0.0086357123918685,0.0,0.0347353932951335,0.4883121871130763,0.0,C=CC(C)(O)CCC=C(C)CCC=C(C)CCC=C(C)C,3,1.5880714180000002,C=CC(C)(O)CCC=C(C)CCC=C(C)CCC=C(C)C
12800,0.4422533079987643,0.745598949954827,0.0147667214315406,0.2967555588865916,0.3401581854073326,0.0244962839219488,0.0660272127336445,0.0112589689847476,0.3473626057639627,0.4260081950045117,9.134120781371808e-05,1.0,0.658362055985982,0.3572642058061183,0.3005263777548482,0.9499507086651964,0.0059250464290919,0.58727113203268,0.013397747885275,0.0,0.855658652889374,0.0115556796277628,0.0171648408358713,0.0716843065406138,0.0345428495674741,0.0060459814369954,0.2040017823238575,0.4879530456887333,0.0,O=C(O)c1ccccc1Cl,2,2.1377981530000003,O=C(O)c1ccccc1Cl
6371,0.5740534667404373,0.7272433801061179,0.0080405392030721,0.3005969610004688,0.5179626421799578,0.0118621935246749,0.008978543680802,0.0242192931670989,0.3491171686326585,0.3297949585480914,0.2012817018657847,1.0,0.4266461257564388,0.359137198427817,0.1032583533352559,0.95929399519004,0.0,0.4963648411199811,0.0072951276018749,0.085352973795941,0.855651338162471,0.0,0.0131495173245359,0.0527655311352074,,0.0,0.0348051664432027,0.4880207161503838,0.0488182845645236,CCCCCCCCC=CCCCCCCCC(=O)N(CCCC)CCCC,2,2.155674824,CCCCCCCCC=CCCCCCCCC(=O)N(CCCC)CCCC
422,0.4413988911852835,0.7070298415844958,0.0067578534808685,0.3751612078060577,0.3318543912398896,0.0118621935246749,0.010160537719093,0.0059087712177403,0.3473339172676955,0.3154176832075581,0.0205244918101572,1.0,0.4704288945375373,0.3579962250602433,0.168285433908896,0.9536923110764258,0.0,0.5257737707329168,0.0061313553995079,0.0,0.8556382652296248,0.0,0.0056151332371387,0.0258710025613917,,0.0,0.0348050480719818,0.4880211925402985,0.0,CC=CC=CC=CC(C)=O,2,1.50068952,CC=CC=CC=CC(C)=O
418,0.5741191521540088,0.7584949500278406,0.0170074625388467,0.3151639244706037,0.4569733174337256,0.035158504085343,0.0109343953534268,0.0530413701555417,0.3524435038106602,0.417862662009933,0.0097486974477096,1.0,0.5844697256804413,0.3572378723404854,0.1553732197096557,0.9499003441559692,0.0,0.3766793343612987,0.0154307573499039,0.1674973461058896,0.8539951287210146,0.0201585603439455,0.0329884847705963,0.109696901756926,0.0575264994862477,0.016701789013188,0.0347776754091279,0.4881685464221338,0.1388401930003737,COc1ccc(CN2CCNCC2)c(OC)c1OC,2,2.194989105,COc1ccc(CN2CCNCC2)c(OC)c1OC
5299,0.5761061116776249,0.9349787627056336,0.0246283576476177,0.1175878881421432,0.4618851298388281,0.0356930943030305,0.1356661692674721,0.0559279936839606,0.3488820268482794,0.4915130617913451,0.0238337483710814,1.0,0.8790567969971274,0.3622738747258562,0.2735917409119772,0.8493689872784264,0.0091494634102817,0.5006645069495994,0.0405201056015516,0.1139329665218768,0.8569014088452821,0.0181055276248427,0.0686226828291995,0.0220629595605014,0.0316580526978606,0.0121673029354414,0.204028209916367,0.4876654354089034,0.1933557366844302,CC1/C(=N\OC(=O)N(C)SC(Cl)(Cl)Cl)SCC(=O)N1C,0,5.032,CC1C(=NOC(=O)N(C)SC(Cl)(Cl)Cl)SCC(=O)N1C
3678,0.3445559588853499,0.7391188472026822,0.0,0.2968542199182044,0.2991212361387174,0.0,0.0660272027228454,6.257541731269304e-05,0.3543465752026088,0.3018916587655175,0.0103079165089854,1.0,0.5014019070201389,0.3572271787196303,0.2428284652221077,0.9498007509908194,0.0,0.6054116392611308,0.0,0.0219728006738215,0.5930297658755379,0.0146520146520146,0.0057965637942771,0.0554854058182344,0.0145070877644708,0.0060459814369954,0.2040017814080108,0.7857372207522852,0.0,Cc1ccccc1Cl,2,1.619797907,Cc1ccccc1Cl
973,0.5736697518002709,0.5067453982125402,0.0230725073734634,0.3204972184652588,0.2654883583347613,0.0126340903972739,0.003701008820384,0.0317514747377087,0.3524258177424204,0.2525281643942675,9.134120781371808e-05,1.0,0.5679333012844068,0.3638892315423455,0.080237759053559,0.9828475086512382,0.0,0.6655325232478009,0.020933532084553,0.0858951583658691,0.7110139028235406,0.0,0.0177031369988587,,,0.0,0.0347353015133703,0.488312209524084,0.3240956298169689,NCCNCCO,2,1.60689455,NCCNCCO
12921,0.4407995806216518,0.9372610468092276,0.019671806647004,0.0604960796209417,0.5695954600271685,0.0354058689352446,0.1355862894229029,0.016634726728083,0.3524217850130688,0.3636225982464516,0.1838169336338047,1.0,0.476969436330534,0.3563547600040972,0.144466455557046,0.8718777724754773,0.0085386108424209,0.558859657152203,0.0227294768412923,0.0258894014028364,0.8531490058863496,0.0251755826050268,0.0244776992112432,0.2054773710930762,0.1975418245484067,0.0090689721554932,0.1650590142102268,0.4882742949717676,0.0,Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1C(COP(O)O)c1c(C)cc(C(C)(C)C)cc1C(C)(C)C,2,2.410550329,Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1C(COP(O)O)c1c(C)cc(C(C)(C)C)cc1C(C)(C)C
12467,0.5749659603263175,0.9389189326597996,0.0330133217205407,0.2569007707345731,0.603601697384634,0.0363584774466237,0.012255987000886,0.0388133472494426,0.348924939028938,0.3821188948885964,0.0280472329272353,1.0,0.5479581421878752,0.3567999771632833,0.2456594429651407,0.9478892311359808,0.0231816071872899,0.5228137836615738,0.0299527666528977,0.1590108714254783,0.8558491725225862,0.14931825859445,0.0389168321889478,0.7095606551916593,0.4126901670679685,0.1072135647278313,0.0348173531258684,0.4879716182367954,0.0935547480301082,CCCN1C(=O)C2C3C=C(C(O)(c4ccccc4)c4ccccn4)C(C3=C(c3ccccc3)c3ccccn3)C2C1=O,0,4.205425622,CCCN1C(=O)C2C3C=C(C(O)(c4ccccc4)c4ccccn4)C(C3=C(c3ccccc3)c3ccccn3)C2C1=O
7500,0.4426007923229478,0.7305802565636957,0.0208238484530572,0.311912331791405,0.4714973057710032,0.0471633897729119,0.0111456455864471,0.0254887345313112,0.3488886148917125,0.422572402731283,0.0095658209163945,1.0,0.5398991638055478,0.3572669361794677,0.2311982718491168,0.9501164831710996,0.0,0.4144123960636582,0.0188933388408972,0.0280895348853616,0.8568402228936343,0.0103605389184842,0.0250546483033818,0.1618742841365296,0.0238685078226839,0.0139625960406593,0.0348577875422315,0.4878635336075457,0.0,O=C(OCCCOC(=O)c1ccccc1)c1ccccc1,3,1.073582421,O=C(OCCCOC(=O)c1ccccc1)c1ccccc1
3930,0.5737777999194626,0.7055093705233805,0.0255428650606702,0.2821057583954262,0.3940126721313334,0.0252681807945478,0.0060855757775911,0.0491916017062379,0.3524253806153067,0.265242910769966,0.0573039725219291,1.0,0.5349201913594982,0.3618523769273993,0.0926565078264354,0.9726413751242206,0.0,0.6550661675492037,0.0231748711409636,0.1101266108561084,0.7111688228647705,0.0,0.0246099996379243,0.0632396870603325,0.0029014175528941,0.0,0.0347445421191405,0.4882608548532183,0.1775508638032056,CCC(CO)NCCNC(CC)CO,3,1.477789214,CCC(CO)NCCNC(CC)CO
6737,0.5956499500565211,0.761674923744168,0.0149686256655911,0.2817396157997784,0.4854537902389868,0.0,0.0120955462315497,0.0164785442572116,0.3524658694710765,0.3666080613595701,0.048388711874624,1.0,0.5040972751683205,0.3563037498483283,0.2050339220351558,0.945520440898852,0.0,0.546930090000279,0.0135809342504624,0.0978971798876922,0.7346242798011481,0.0268199345157409,0.0206099155757663,0.2464062383782088,0.0962106536458378,0.0157479711039731,0.018772888950752,0.5276554709812131,0.1763379050419034,CCC(CC)Nc1nnc(-c2ccccc2)c2ccccc12,3,1.56139658,CCC(CC)Nc1nnc(-c2ccccc2)c2ccccc12
3784,0.5740359833159066,0.9363584669013988,0.0846097507868326,0.2517927651185615,0.5438228325986515,0.0847802766389458,0.0087936991317382,0.1034591581213598,0.3524454639383311,0.3785443427039381,0.1277734454111355,1.0,0.6259333290354654,0.3592212354948519,0.1359025663801518,0.9596161777845934,0.0662693151988604,0.4067326448015516,0.0767658626820638,0.0528631719455289,0.8544837187503913,0.0507145643119306,0.074608826666078,0.1590416662839147,0.227246882966695,0.0219650092173096,0.0348201246401202,0.4881013716935563,0.1806031432782051,CNC1C(O)C(OC2C(N)CC(N)C(OC3OC(CN)=CCC3N)C2O)OCC1(C)O,3,1.775763801,CNC1C(O)C(OC2C(N)CC(N)C(OC3OC(CN)=CCC3N)C2O)OCC1(C)O
12672,0.441760149902215,0.7428358993506268,0.0202735604426057,0.2761324561397436,0.4919538834040685,0.0355865805740247,0.011282599127783,0.0176011628185957,0.3489076597535881,0.3753578866108497,0.0372471644495463,1.0,0.5076095847951614,0.3572038972047457,0.2362267620930039,0.9498354793145384,0.0058740282821991,0.5208079090701756,0.0183940661985237,0.0842686046560849,0.85599822318015,0.0269323507488924,0.01776549288835,0.2996964863658854,0.1206842954051716,0.0230315681961525,0.0348246028512401,0.4879716201579213,0.0,O=C(Cc1ccccc1)C1C(=O)CC(c2ccccc2)CC1=O,2,1.884173487,O=C(Cc1ccccc1)C1C(=O)CC(c2ccccc2)CC1=O
12241,0.995656155917193,0.9378675431745952,0.00365407074566,0.0145678868493918,0.4233988265072351,0.0220545827842106,0.1437325770404868,0.0119152613855125,0.3514586433991696,0.3443132357058351,0.03675513496694,0.9039272353255552,0.773405343800808,0.3574642634787172,0.2504447944691831,0.8231187374286696,0.0054260711863822,0.5238329529435791,0.0274528115515166,0.0214165510182173,0.995192105840688,0.0125062767852494,0.0379727737323438,0.0783895672468206,0.009937452469845,0.0060459814369954,0.2040017921287485,0.4132596667355879,0.0,CC(C)OP(=S)(CCl)Sc1ccc(F)cc1,0,3.884275287,CC(C)OP(=S)(CCl)Sc1ccc(F)cc1
7967,0.5756264492050114,0.7419540797570182,0.009829964963677,0.2891703658314156,0.4826717941888738,0.011719501361781,0.0109571086955956,0.0374417487741832,0.3524255220490707,0.3353702994837414,0.0769038226553214,1.0,0.498385657542619,0.3572462255704167,0.1441344474836219,0.9500429511109064,0.0,0.4770693673996198,0.0089186616619672,0.114798662048795,0.8533602664333951,0.0115247779118753,0.0207904266420218,0.1716026098716352,0.0345428495674741,0.0069812980203296,0.0347526080740272,0.4882402522289526,0.1213871714527009,CCC/N=C(/C(OCC)c1ccccc1)N1CCCCCC1,1,3.138,CCCN=C(C(OCC)c1ccccc1)N1CCCCCC1
4592,0.5748146545858723,0.7646194295598319,0.0280726063461271,0.3010049670362374,0.441069491662495,0.0118621935246749,0.0117169229999622,0.0111975681817102,0.3473635329265327,0.3975138080034182,0.0379892600421372,1.0,0.5910517285854273,0.3566105502247828,0.2046332608242718,0.946983336171658,0.0059863973747327,0.5658890066254172,0.0254700885400764,0.0484729743787508,0.855644831457074,0.0561427848468234,0.0249118160538357,0.1861668478105875,0.1019930505182757,0.0357863740075444,0.034805254689668,0.4880203174616945,0.2131545537829028,NC(=O)Nc1cccc2c3c([nH]c12)CCCC3,2,1.917892086,NC(=O)Nc1cccc2c3c([nH]c12)CCCC3
7650,0.9965234816554884,0.9361517673674636,0.018575189532651,0.2754038915119091,0.4659686377949978,0.032587057488373,0.0660273286205569,0.0170739073068669,0.3490228457356,0.4659995435364478,0.009205005846731,1.0,0.8038590120324101,0.3572503834384928,0.2814452775398154,0.950104973335072,0.0171707549523163,0.5029502398617657,0.0168531455972414,0.0308318529378149,0.9966175058294312,0.0239339802401006,0.049117929103734,0.112226179338429,0.056942298091203,0.0091875655461438,0.2040017866415302,0.413188427769653,0.1928502046817714,CNc1cnn(-c2cccc(C(F)(F)F)c2)c(=O)c1Cl,3,1.5793133330000002,CNc1cnn(-c2cccc(C(F)(F)F)c2)c(=O)c1Cl
2154,0.5742349590283335,0.7104050601513173,0.0548744036897008,0.3160805110988862,0.4504398485116893,0.0861229421631204,0.0040552438359452,0.095095135359684,0.3468282441582855,0.4197816964823692,9.134120781371808e-05,1.0,0.6616218596217242,0.3636758835927522,0.1574803555837763,0.9812395557914796,0.030767601123797,0.5575708655514278,0.0497871805463263,0.0858951583658691,0.8560095783929402,0.0,0.054011989970911,0.0757339271693017,0.0074923168609822,0.0,0.0348779196816466,0.4878636935034872,0.1432733528011407,O=C(O)CN(CCO)CCN(CC(=O)O)CC(=O)O,3,1.444452342,O=C(O)CN(CCO)CCN(CC(=O)O)CC(=O)O
8011,0.4413920622242933,0.7152047165664903,0.0067578534808685,0.3508571574321274,0.3558880310832987,0.0118621935246749,0.0112459260191489,0.0064171610508044,0.341812602784688,0.3432871229322385,0.0103079165089854,1.0,0.4787549933381174,0.357014380365854,0.2169144943476239,0.9489039834147672,0.0,0.5389144919529656,0.0061313553995079,0.0,0.8546118366224351,0.0063445084526332,0.0056559910831972,0.0874485241411808,0.0072535438822354,0.0069812980203296,0.0348049541936821,0.4880212536931054,0.0,CC(C=O)=Cc1ccccc1,2,1.853160834,CC(C=O)=Cc1ccccc1
9339,0.5773806322422124,0.9412338586868302,0.048761851976484,0.0315731950931178,0.4890335851841196,0.0444082174570313,0.1359127589253367,0.0369706398544218,0.3468079884264304,0.4417699127664352,0.0175316273635084,1.0,0.8225218694665309,0.3574705766216592,0.2671809667433922,0.8463987346163614,0.0159353717681372,0.4090797532017662,0.0472513065498104,0.0,0.8557544615172484,0.0254300155260584,0.0703640132323172,0.0671891976680516,0.0593759078265881,0.0084794420240837,0.2040017899767062,0.4879306034499577,0.2735253286965202,COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)n1,3,1.781366506,COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)n1
11484,0.4426029054959597,0.7501497986134436,0.0208238484530572,0.2797618804124702,0.4990352699425634,0.0471633897729119,0.0111667941513957,0.0244719548651831,0.3488874850846338,0.4367982994763,0.1128500028981422,1.0,0.5108180562501596,0.3570628297651414,0.1767728867370426,0.9490914238837757,0.0118500928581839,0.4153902956256986,0.0188933388408972,0.0,0.8568742507488709,0.0211483615087774,0.025363085563052,0.2650806592307327,0.0855385818169762,0.0504746899819294,0.0348578368368241,0.4878635175776358,0.0,O=C(OC1CCCCC1)c1ccccc1C(=O)OC1CCCCC1,3,1.519028157,O=C(OC1CCCCC1)c1ccccc1C(=O)OC1CCCCC1
5065,0.441578798624044,0.7616133719860505,0.0250282072091688,0.2680403758931708,0.5370806165796097,0.07045970033358,0.0115216399607379,0.0393027619211209,0.3491170232196392,0.4117510519145888,0.0567452202392478,1.0,0.5440043214882402,0.3569777321700979,0.2152823150085288,0.9486233547894268,0.0058740282821991,0.3762279941760628,0.0227079255042114,0.1033059148562099,0.8557512577776445,0.0837707657380228,0.0395400001644096,0.2951151727251832,0.3265993150842813,0.0330137711577261,0.0348219390977948,0.4879930721589385,0.0,COc1cc2c(cc1OC)[C@H]1C(=O)c3ccc4c(c3O[C@H]1CO2)C[C@@H](C(C)C)O4,2,2.200236363,COc1cc2c(cc1OC)C1C(=O)c3ccc4c(c3OC1CO2)CC(C(C)C)O4
7355,0.6090207458463393,0.7395639287878277,0.0301629090045329,0.1184528117786408,0.4542560726992678,0.0126340903972739,0.1356451709109666,0.0435369219861694,0.3544990307838217,0.3299200114537438,0.0829367294843434,1.0,0.6430667825043846,0.3607852045113318,0.1635753978490357,0.8493947517870221,0.0,0.5410085162041597,0.0364540866722939,0.0840887248973145,0.7467439138193716,0.0188507852378826,0.0461321523890164,0.0925993944100039,0.0105601190229257,0.0318989059324958,0.1745016979864709,0.4883116063513022,0.3324207839275681,Cn1nnnc1SCCC/C(O)=N/C1CCCCC1,2,2.753431374,Cn1nnnc1SCCCC(O)=NC1CCCCC1
1924,0.99652305353522,0.9361498604212664,0.0104119242265286,0.2754223670491427,0.4440323356018851,0.056168752374829,0.0111569718992542,0.0197747573321566,0.3490979534463231,0.4640604480909874,0.0376284449724736,1.0,0.6258663940087307,0.3570702291164522,0.1973640584750592,0.9491562530745123,0.0116527067245972,0.4880290809463147,0.0094466694204486,0.1124354245631798,0.996617108682968,0.0078926759647591,0.0288930348914172,0.1251839033571106,0.0190096627068851,0.0060459814369954,0.0608763188009498,0.4131885033156681,0.0,COCCCCC(=O)c1ccc(C(F)(F)F)cc1,2,1.975908492,COCCCCC(=O)c1ccc(C(F)(F)F)cc1
9221,0.3461753146063928,0.9679503322048564,0.0,0.2259994860918263,0.4439013952966079,0.0,0.0663961228155041,0.0197331716570121,0.3540179304799161,0.3732372660157005,0.0288044700387688,1.0,0.5956316366898003,0.3587822168773539,0.4352602389078494,0.9569183708045904,0.0139772912511046,0.6606054834197217,0.0,0.0517788028056728,0.6058747408081391,0.208175641660032,0.0409833972732122,0.0578285056983015,0.0737783374074686,0.1491316640182125,0.2040558849507758,0.7880808960549526,0.0,ClC1=C(Cl)C2(Cl)C3C(Cl)C=CC3C1(Cl)C2(Cl)Cl,1,3.57208242,ClC1=C(Cl)C2(Cl)C3C(Cl)C=CC3C1(Cl)C2(Cl)Cl
6872,0.5773054514661526,0.7753563002515504,0.0257566460143708,0.3099469970089792,0.4988370446517929,0.0,0.0106940734280852,0.0326916253978667,0.3488936838484247,0.4713089855372151,0.0192231771562905,1.0,0.6217449788036862,0.3574511016415821,0.1983490356377489,0.9510923081004418,0.0,0.4681556979410349,0.0233688331746915,0.1746399311233933,0.8559167736675549,0.0517505314404087,0.0471369259160443,0.117579449726273,0.0480065095257009,0.0200963628806549,0.0348156085705252,0.487970758184119,0.2776544947368593,CN(CCCn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccccc1,2,2.300483803,CN(CCCn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccccc1
844,0.4423398132084555,0.7108879467175881,0.0156139274332429,0.2859512052143014,0.3979742411153102,0.0345101948086376,0.0090064971352222,0.0127756549743119,0.3491153962151158,0.392471056341394,0.0394734512273189,1.0,0.5247478317668406,0.3591025307923064,0.1617352170807203,0.9591143627934046,0.0,0.3651021317739827,0.0141664122411594,0.0280895348853616,0.8565589315327805,0.0063445084526332,0.0189849412919392,0.0818505699645088,0.011514283189158,0.0060459814369954,0.0348442717971263,0.4879116780319649,0.0,CC(C)COC(=O)CCc1ccco1,2,2.002766202,CC(C)COC(=O)CCc1ccco1
12121,0.5761228415456043,0.7292346187934727,0.025103426433619,0.117730429257381,0.3863997235975384,0.0363222990127356,0.1356452483164422,0.0352632976894534,0.3524162216741205,0.4611402354215526,0.0375527116192081,1.0,0.7274672388375905,0.3623171924220625,0.1824999920628621,0.8493713519846767,0.0060386978745332,0.5161298018565397,0.0318636518740683,0.0308318529378149,0.8547167117202438,0.0246523367723394,0.0382958443072801,,0.0349164124699611,0.0443874239122673,0.1745016960921964,0.4877247268854824,0.185110185304238,CN=C(O)ON=C1SC(C)OC1C,0,4.656951678,CN=C(O)ON=C1SC(C)OC1C
5534,0.574331493986348,0.7543714545986409,0.0220946574556107,0.2845717169410562,0.5328275001828261,0.0244962839219488,0.0115083065152781,0.0492293943468188,0.349118239660499,0.3438635633221828,0.0579548632381597,1.0,0.5458114656573093,0.3569680712794815,0.1803193408207002,0.9487237417429558,0.0060587090966886,0.4750515894497562,0.0200463353747238,0.2210099989605484,0.8556432319747547,0.0511806367142851,0.0334354625935081,0.3024564714197635,0.0799572493044284,0.0281564427337063,0.0348064467274118,0.4880121466687486,0.1403188521134948,Cc1cccc(N2CCN(CCC(O)c3ccc4c(c3)CCC(=O)N4)CC2)c1C,1,2.896008945,Cc1cccc(N2CCN(CCC(O)c3ccc4c(c3)CCC(=O)N4)CC2)c1C
5011,0.442092078199418,0.7665655642373642,0.0199687246382549,0.2797375831569232,0.4768635476118128,0.0235625903194555,0.0118721353310048,0.0052246875684245,0.3491133518786598,0.4451079043130324,0.0285147803335563,1.0,0.5153947635970233,0.3565671759186345,0.2387127678515881,0.9464609941347848,0.0,0.4077953335647074,0.0181174907059858,0.0258894014028364,0.8559136472980947,0.030507662849181,0.0187093088137544,0.2562169466300042,0.1510889036489713,0.0158040737413835,0.0348347936474242,0.4879375711567159,0.0,CCC(c1ccccc1)c1c(O)oc2ccccc2c1=O,1,3.146628737,CCC(c1ccccc1)c1c(O)oc2ccccc2c1=O
1879,0.5756420513745109,0.7448967594562556,0.0129337476988855,0.2981321537615084,0.4681643015814186,0.0118621935246749,0.0660274234219067,0.0301184339091541,0.3491761366656405,0.3706727065015406,9.134120781371808e-05,1.0,0.6182882037550533,0.3572581132270795,0.2685743036364116,0.9499819249892736,0.0,0.512499452337468,0.0117347030405344,0.0992820177879933,0.8556564266807964,0.0380839795697085,0.0260100763393042,0.2154422948131402,0.0507696226110355,0.023910046043917,0.2040017861194277,0.4880207418632373,0.1337152560946924,O=C(c1ccc(Cl)cc1)N1CCN=C1c1ccccc1,1,2.852397641,O=C(c1ccc(Cl)cc1)N1CCN=C1c1ccccc1
1438,0.5741049463431909,0.7157551525830892,0.02182149290366,0.3508771318036201,0.3563337529308296,0.0118621935246749,0.0109569724332562,0.0061593388539178,0.3473427007796435,0.3961142577060649,0.0103079165089854,1.0,0.6127182829892746,0.357208795558172,0.1944424727586091,0.9498998615347676,0.0059863973747327,0.5841972124548841,0.0197984949982938,0.024880933399369,0.8556443111753832,0.0125062767852494,0.0178203718622256,0.0745476722007912,0.017271424783737,0.0060459814369954,0.0348052358048393,0.488020409263009,0.2084168801850406,Cc1cccc(NC(N)=O)c1,2,2.052763351,Cc1cccc(NC(N)=O)c1
4540,0.4423088138564872,0.935206862337836,0.0140659949721886,0.2566509254649821,0.4725594519241336,0.0353011962482369,0.066027441993581,0.018946063281924,0.3491026487839194,0.4562552756286474,0.0681714385393314,1.0,0.5484900430845653,0.357460327844406,0.1801333394064463,0.95090145315379,0.0,0.3953728001673664,0.0127619834413893,0.0,0.8565717900798618,0.0317100888259794,0.0251859467012126,0.147338999257568,0.0408055454428698,0.018871444856078,0.2040017865702917,0.487938010909155,0.0,CC1CC(OC(=O)COc2ccccc2Cl)CC(C)(C)C1,3,1.61744909,CC1CC(OC(=O)COc2ccccc2Cl)CC(C)(C)C1
5393,0.5760727473139575,0.7123516710405673,0.0200676973020051,0.3610633198141794,0.3983294870902614,0.0238309007783555,0.0106807592172767,0.0119959975756911,0.3491141625117104,0.486526306326936,0.0205244918101572,1.0,0.6290768411273027,0.3574515849914201,0.2010306526158975,0.9510932374857476,0.006048062309157,0.53966619228244,0.0182072879438228,0.024880933399369,0.8568396174687338,0.0063445084526332,0.0254829027817925,0.0559631128062794,0.0140064392381388,0.0069812980203296,0.0348466728185008,0.4876758978432147,0.176327923320274,CC(C)=NOC(=O)Nc1ccccc1,2,2.096273333,CC(C)=NOC(=O)Nc1ccccc1
4678,0.5760845919916806,0.7328314249860064,0.0357924741186484,0.34246238908576,0.4823353847105448,0.0471633897729119,0.0109191914561961,0.0360107812221534,0.3485111144024356,0.5001611070380585,0.0103079165089854,1.0,0.6612828362692563,0.3572608890623579,0.2312767047148742,0.9501471275462764,0.0117884279237596,0.3930845183542309,0.0324742730913596,0.0508776311414073,0.8567038806453611,0.0170931270355811,0.0447995559967856,0.1390002838982359,0.0776295671536904,0.010122882129478,0.0348484526292744,0.4879030211750381,0.1753057868903689,CCOC(=O)C(=O)Nc1cc(OC)nc(-c2ccccc2)n1,2,2.274882032,CCOC(=O)C(=O)Nc1cc(OC)nc(-c2ccccc2)n1
10423,0.5761991980680043,0.7614167167019957,0.071644331835547,0.114072999515783,0.5753493393052092,0.1062954867995044,0.1358802277156484,0.090965038913992,0.3488763701938175,0.5447698739058146,0.0658743564012599,1.0,0.7382076873012104,0.3587564469265131,0.2169258441890231,0.8451079314036612,0.0473947085649539,0.444093997343739,0.0842334009805857,0.1100971103294324,0.8578856502757481,0.0983983867807227,0.1025537364785316,0.1063454230020012,0.2450599768884404,0.0955818070392029,0.1745175897024692,0.4876848452284322,0.1698495849999976,COCC1=C(C(=O)OC(C)OC(=O)OC(C)C)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1,2,2.144268226,COCC1=C(C(=O)OC(C)OC(=O)OC(C)C)N2C(=O)C(NC(=O)C(=NOC)c3csc(N)n3)C2SC1
9861,0.5761227455408713,0.7288503836066376,0.025103426433619,0.1184701183860112,0.3716554131909163,0.0363222990127356,0.135645110614376,0.0357716875225175,0.3524290245833508,0.4611280567925981,0.0193148488112453,1.0,0.7549846368958874,0.3623175920804777,0.1944632510516709,0.849392740409663,0.0060386978745332,0.5157122849365137,0.0318636518740683,0.0308318529378149,0.8547139246682255,0.0125062767852494,0.0383097261597551,0.014266869239655,0.0190096627068851,0.0321489155183668,0.1745016950435178,0.4877247364398835,0.2004082401127883,CN=C(O)ON=C1SCOC1C,0,4.200084064,CN=C(O)ON=C1SCOC1C
810,0.574046568432274,0.7341325677773808,0.0129456244185355,0.27280232862444,0.3581443552887018,0.0243535917590549,0.0065742410177754,0.0430632141067474,0.3524274357292789,0.283014372404479,0.0297143006437321,1.0,0.5444294879521011,0.3612819096287225,0.1087904581429365,0.9697906912694584,0.0,0.5115717440618899,0.0117454787090749,0.0572634389105794,0.8533603527712831,0.0213732616280705,0.0196047353793034,0.0386606991502153,0.0145070877644708,0.0147345761208941,0.0347567441903445,0.4882142089873529,0.1237664491238388,CC(C)C1OCCN1CCO,2,2.141324327,CC(C)C1OCCN1CCO
3376,0.4394236325062004,0.725087997983983,0.008008867950672,0.2650090651967551,0.339655642293069,0.0126340903972739,0.0080252918692987,0.0113950958760366,0.352957466779875,0.2452638750025264,0.0674293429467406,1.0,0.4316844393716414,0.3600529566644593,0.1017626682389759,0.9637562154002492,0.0,0.6859562477652107,0.0072663924857671,0.0,0.7113016003646967,0.0115556796277628,0.0058290923896417,0.0912074114891395,0.0190096627068851,0.0181379443109865,0.0347353323561722,0.4883122816867133,0.0,CC(C)C1CCC(O)CC1,2,1.713695156,CC(C)C1CCC(O)CC1
7274,0.4416849114419103,0.7485439049560386,0.0135157069617371,0.2289926094739848,0.3907694800377713,0.0237243870493498,0.209179512543253,0.011754967018168,0.3485204871298363,0.4030933076771802,9.134120781371808e-05,1.0,0.6111465337168585,0.3568022252710882,0.3559259663465353,0.9475997679078596,0.011480731229205,0.5333630446616435,0.0122627107990158,0.0439058102198116,0.8559692570859694,0.0303398809217859,0.0176213151404149,0.1565352500283235,0.0701041921780055,0.0097704595929938,0.5908965423084338,0.4879648170620509,0.0,O=C1C=Cc2cc(Br)ccc2C1=O,2,1.783779017,O=C1C=Cc2cc(Br)ccc2C1=O
5996,0.4541870274535646,0.7084220250908606,0.0281319899443773,0.3201096929259364,0.3943848581578325,0.0713481276473884,0.0053716047960156,0.0258649057631022,0.3488668594608775,0.5818457932672992,0.0394734512273189,1.0,0.5816459194609575,0.3624913378424418,0.1536519905207896,0.9756374260439548,0.0122194544871628,0.448243047932476,0.0255239668827786,0.0,0.8677793896417176,0.0,0.0377037527017327,0.0281939517408935,0.0048356959214902,0.0,0.0356082454729295,0.4829806977430295,0.0,CCCOC(=O)OOC(=O)OCCC,2,1.798534607,CCCOC(=O)OOC(=O)OCCC
10718,0.4415797244206636,0.7615993163621788,0.0135157069617371,0.2834020848400965,0.4690639078674919,0.0237243870493498,0.0119558527996859,0.011754967018168,0.3489242325067532,0.3815684822282446,0.0394734512273189,1.0,0.4877382663668489,0.3566208303540108,0.2372720057147391,0.9469796380386314,0.0058740282821991,0.5315101833608006,0.0122627107990158,0.048677497658882,0.8558251243456286,0.0708575408070937,0.0119408677409163,0.2134685256130541,0.2286041419352243,0.029989151516212,0.0348148279682435,0.4879716171930643,0.0,Cc1cc(C)c(C2C(=O)c3ccccc3C2=O)c(C)c1,2,2.4221365980000003,Cc1cc(C)c(C2C(=O)c3ccccc3C2=O)c(C)c1
11928,0.346399889667645,0.9679567536732488,0.0,0.2257960790660792,0.4630490018011963,0.0,0.0664515727768402,0.0306044070292554,0.3539808691555061,0.3738065908807339,0.0446731899286559,1.0,0.5955789595611414,0.3588744333026288,0.4537543902293833,0.9572290031141942,0.0417370076664724,0.6648210057424018,0.0,0.0517788028056728,0.6058749693082647,0.2249052628515093,0.0527080978072917,,0.150625280507886,0.1807958555443037,0.2040731584835046,0.7881857908519916,0.0,ClC1=C(Cl)C2(Cl)C3C(Cl)C(Cl)C(Cl)C3C1(Cl)C2(Cl)Cl,1,2.948634947,ClC1=C(Cl)C2(Cl)C3C(Cl)C(Cl)C(Cl)C3C1(Cl)C2(Cl)Cl
8348,0.1422894603243372,0.93667524964625,0.0,0.2614172682941497,0.4161568836575664,0.0,0.0116878483257156,6.257541731269304e-05,0.3529794560491998,0.2930704085116806,0.0861037541776324,1.0,0.3795606647371269,0.3567773269011651,0.1459961429800304,0.9477518519720812,0.0,0.5746172584865203,0.0,0.0,0.5972981951181887,0.0485752546910432,0.0,0.1082460198586276,0.0239506741958061,0.0481508105274688,0.0028907208340237,0.785062488844839,0.0,CC(C)(C)c1ccc2c(c1)C(C)(C)CC2,3,1.306040465,CC(C)(C)c1ccc2c(c1)C(C)(C)CC2
4886,0.5749528079089121,0.750616797928788,0.0188483540846018,0.2789502642716446,0.4410930455124671,0.011719501361781,0.0110714130958711,0.0125152304819553,0.352666769789746,0.3663294181431781,0.0569382194592989,1.0,0.5473738166544462,0.3571608820451342,0.1816502330116902,0.9496552322412788,0.0,0.3822851358997446,0.0171009859736714,0.0508766358350572,0.8536009767045318,0.0572884209767941,0.0194219389122931,0.1977222684702748,0.1050731897211619,0.0382885031596825,0.0347526402577499,0.4882402583370322,0.1425584105874465,CCOc1cc2c(cc1N)N=C1CCCCC12,2,2.453829662,CCOc1cc2c(cc1N)N=C1CCCCC12
3365,0.5749876151127251,0.9410217345029456,0.0359429125675488,0.0322087134481173,0.6088478229776424,0.0320905086442613,0.1359169367265498,0.0189481641240156,0.3458017475887488,0.4550332091385838,0.0073150520623366,1.0,0.5803400416214683,0.3563713725587936,0.2676306365910754,0.8461914003806309,0.0100431069485116,0.5267216594289426,0.0356207683051669,0.0746428001981072,0.8550295887543382,0.0497621153105051,0.0446135380464718,0.6452167669063512,0.156533026357887,0.0381465217886413,0.1745517038837829,0.4879625216314142,0.0882941354113367,O=S(=O)(O)c1ccccc1Nc1ccc(C(=C2C=CC(=Nc3ccccc3)C=C2)c2ccc(Nc3ccccc3)cc2)cc1,3,1.899983834,O=S(=O)(O)c1ccccc1Nc1ccc(C(=C2C=CC(=Nc3ccccc3)C=C2)c2ccc(Nc3ccccc3)cc2)cc1
10786,0.5737014196093526,0.7457092308242279,0.0151744888061917,0.2883647425071811,0.4128130055586051,0.0235816948864559,0.0112415618165098,0.0133465268276579,0.3490023379658385,0.4636161181971978,0.0394734512273189,1.0,0.5540019670585651,0.3569946451313761,0.1662687204837686,0.948779870213714,0.006048062309157,0.4619297587041991,0.0137677125051633,0.0308318529378149,0.8566162887307058,0.01366484520812,0.0185515955176826,0.0938997315900081,0.0624063800223332,0.0052359735152472,0.0348394273143123,0.4879539832431641,0.0770649488015434,CNC(=O)Oc1cc(C)ccc1C(C)C,1,2.617572729,CNC(=O)Oc1cc(C)ccc1C(C)C
7348,0.577456370266719,0.9361517541731188,0.0300401829014826,0.2659759940842498,0.4669256876470266,0.0466345050260361,0.0088485776129658,0.0423957341045515,0.3472139544557289,0.4099303312999552,0.0581377397694748,1.0,0.6450693939493106,0.3591874077452827,0.1756766257395273,0.9594846437684544,0.0121067714058457,0.4366577058091259,0.0272552576282753,0.1113496715379793,0.857379577542624,0.0613683727198798,0.0461085410883854,0.0562520804227516,0.0492522549660833,0.0260167437764918,0.0348679714624955,0.4868973408775207,0.1998969374082926,CC(=O)OC1CN(C)C(=O)N1c1cc(C(C)(C)C)on1,2,2.750218254,CC(=O)OC1CN(C)C(=O)N1c1cc(C(C)(C)C)on1
2775,0.573246277940392,0.9354325118482916,0.0103010748431283,0.2524673388202936,0.3650174588305584,0.0,0.0088584324681637,0.0056617920940539,0.3555681161654785,0.2467214786342162,0.0651113845140131,1.0,0.4439570207137334,0.3593100982473043,0.1286501975780391,0.96018020962023,0.0,0.6716196423171188,0.0093460965140712,0.0242314524902392,0.5721534924954754,0.0611968582500257,0.0059417907988952,0.1341516346814289,0.0217606316467063,0.0532859597722255,0.0174250396763959,0.5357766268226741,0.1016756170419666,NC12CC3CC(CC(C3)C1)C2,2,2.185827082,NC12CC3CC(CC(C3)C1)C2
7833,0.4426902317705676,0.7393749269020964,0.0368415843544013,0.2727160793098745,0.4199647380698778,0.0724315705674597,0.0059871045032425,0.0471369957826309,0.3488803060558404,0.4625793365793182,0.0769853716215402,1.0,0.5637337209768397,0.3618840636612467,0.1432609497485794,0.9720954380100392,0.0360849292449384,0.4131281404620328,0.0334261238124315,0.0,0.8568678499426631,0.0,0.0358947167379696,,0.0855385818169762,0.0,0.0348641212120704,0.4878634775524131,0.0,CC(C)OC(=O)[C@H](O)[C@@H](O)C(=O)OC(C)C,3,1.545,CC(C)OC(=O)C(O)C(O)C(=O)OC(C)C
7646,0.588454534067006,0.941807965632158,0.0809873512935726,0.0320134136056893,0.5664967637623695,0.1081337194574589,0.1359996619855533,0.051017823489916,0.3449565534973593,0.4663966931977285,0.0217624737713825,1.0,0.7587288345853843,0.3559554026195094,0.3103308733605356,0.8460833610298112,0.0567795972409758,0.5379518615920199,0.082509294014116,0.0714655939149277,0.8560598718717812,0.0470299977194989,0.0918234805646397,0.323217967770411,0.1894766723131378,0.0196494396702353,0.1745704721614851,0.487823683776146,0.0742256505148211,O=C1C=Cc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2/C1=N/Nc1ccc(S(=O)(=O)O)c2ccccc12,3,1.82812556,O=C1C=Cc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2C1=NNc1ccc(S(=O)(=O)O)c2ccccc12
5530,0.5742758106154737,0.752182475260288,0.002565371444407,0.1188464397334423,0.5017607485468327,0.0,0.2091795959096503,0.0314798062343212,0.3545115028636266,0.3347813541897977,0.0613519423984881,1.0,0.5686481594509397,0.3574204592922201,0.2206210852600593,0.8492503686412188,0.0,0.4942137198705352,0.0114150248738348,0.1174634688548595,0.713828238383378,0.0496799714268854,0.027573416657672,0.2785703102002891,0.0741239404119011,0.0327824671368452,0.590896543774611,0.5355252303881737,0.1153274056219559,CN1CCCCC1CCN1c2ccccc2Sc2ccc(Br)cc21,2,2.651481542,CN1CCCCC1CCN1c2ccccc2Sc2ccc(Br)cc21
10638,0.574238410009728,0.7403457914663267,0.0153486806943922,0.3381488449290292,0.4257305240118014,0.0353011962482369,0.0111732708721731,0.0321029565897986,0.3490530579648191,0.4552325525537382,9.134120781371808e-05,1.0,0.6046974941728638,0.3570593475201548,0.213096407487184,0.9490726784415944,0.0,0.4198455089315182,0.0139257556437563,0.0882448178856054,0.8556909574880138,0.0272792281255062,0.0258733765718403,0.1355510272095801,0.0305022958324329,0.0126407582727362,0.0348119301820754,0.4879967348254835,0.077363315991921,CN(C)C(=O)/C=C/c1ccc2c(c1)OCO2,1,3.472,CN(C)C(=O)C=Cc1ccc2c(c1)OCO2
10919,0.5735990811557572,0.7283206521222679,0.0164255032759951,0.2833952339980212,0.4325933150590307,0.0243535917590549,0.010953249566415,0.0307974968693874,0.3528778571237779,0.3069326258523614,0.0576701923631538,1.0,0.5215146323928691,0.3572420774190086,0.1401226833478848,0.9500181110551514,0.0060587090966886,0.5023517723731807,0.0149027495914225,0.0550633054280542,0.8533592245192081,0.0051802694592421,0.0188600267428306,0.1076054448329402,0.0256924896526316,0.0069812980203296,0.0347571923723235,0.4882128796835182,0.0711529825656325,CC(C)NCC(O)COC(C)c1ccccc1,2,2.642982668,CC(C)NCC(O)COC(C)c1ccccc1
1545,0.4394283869287714,0.7580252324626667,0.008008867950672,0.2927860778637389,0.357968644095967,0.0126340903972739,0.0660689760251467,0.0052246875684245,0.352640846279445,0.3599613123823577,0.0197823962175663,1.0,0.6298631160117153,0.3572252132523833,0.2640347187120114,0.9496054582107613,0.0,0.621028187351325,0.0072663924857671,0.0219728006738215,0.7122071736913386,0.0181055276248427,0.0174870725725867,0.0832281087273516,0.0575264994862477,0.0045344860777466,0.2040105712240641,0.4883122299247473,0.0,CCc1c(Cl)ccc(O)c1Cl,2,1.9264784,CCc1c(Cl)ccc(O)c1Cl
2916,0.5818322221852485,0.7462096517336585,0.0341574457134939,0.2967162569941947,0.3873855475169429,0.0243615874488421,0.0660271931765291,0.0100163783928855,0.3468508862472582,0.4817290212082044,9.134120781371808e-05,1.0,0.8216298931178642,0.3574251060922603,0.3418792786133819,0.9508552345495628,0.015418832912041,0.5245478310582636,0.030990822722293,0.0265388823119662,0.9953569401797214,0.0128886858791925,0.041926854406664,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.204001783691812,0.4852275402294584,0.1936803520239909,O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1,2,2.353262343,O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1
3029,0.5748527909440775,0.937880886464844,0.0122013499871335,0.0210925369160957,0.3725627507482286,0.0223844605761725,0.1429091641299046,0.0304912778386154,0.3513659699078895,0.4199574830002311,9.134120781371808e-05,0.8924790004941059,0.8240671394806119,0.3641045273195485,0.2426932422486632,0.8270236378783372,0.0065931490940592,0.534731677541966,0.0442951814802176,0.1125419484791783,0.8535457317355613,0.0044862449501523,0.0453125241710384,0.0129087470659252,,0.0365019088063243,0.1748352975840638,0.4882538181121587,0.1039859593699763,COP(=S)(N=C1SCCS1)OC,0,4.386168883,COP(=S)(N=C1SCCS1)OC
3025,0.996523951236204,0.960265351265675,0.0319681703913379,0.0304107086388358,0.5182514103434548,0.0888574684700793,0.135912526201927,0.0328248485367395,0.3467040901093162,0.5810220895236794,0.0184359363524338,1.0,0.7651588276514695,0.3570156321311349,0.2654879887873408,0.846475266590022,0.0371234048601277,0.4298849265051537,0.0320145112336344,0.048677497658882,0.9966183136152966,0.0136396140627531,0.060965305932558,0.1992539907705608,0.056942298091203,0.0130272794573251,0.1745499639763065,0.4131880116178483,0.0511294830707934,CCOC(=O)N(c1cccc(C(=O)c2ccccc2)c1)S(=O)(=O)C(F)(F)F,2,1.931438394,CCOC(=O)N(c1cccc(C(=O)c2ccccc2)c1)S(=O)(=O)C(F)(F)F
460,0.5752871304532221,0.9349751956736014,0.0251350976860191,0.2695866718683126,0.4816981750211024,0.0243535917590549,0.0119503885790847,0.0349059197476429,0.3490245834933952,0.4237397526976253,0.047921164468303,1.0,0.5743838178327775,0.3563113153314091,0.1693879000058664,0.9454769254099036,0.0060587090966886,0.3857538114325397,0.0228049065210753,0.1343681327446199,0.8557025269044105,0.0248942357850706,0.0320263064790381,0.161279012522411,0.0628104440521866,0.0095583792495399,0.0348088690116543,0.4880040031483207,0.1154867330253392,Cn1cc(OCC(O)CNC(C)(C)C)c2ccccc2c1=O,1,3.322062378,Cn1cc(OCC(O)CNC(C)(C)C)c2ccccc2c1=O
1437,0.4427592709141881,0.9409821591826678,0.0135157069617371,0.0309096075257853,0.3398833024598953,0.0208265225705754,0.1359829706612881,0.0148958639436175,0.3458203073303492,0.3841347614736187,0.0073150520623366,1.0,0.6366369141716723,0.3574733631725887,0.2319564162940621,0.8447500004361767,0.0097643157379881,0.5183777772569569,0.0152727142113108,0.0273674705566632,0.8550181184376194,0.0044862449501523,0.0182590205949914,0.0392661070671372,,0.0069812980203296,0.1745503840424181,0.4879911101230139,0.0,CS(=O)(=O)c1ccccc1,2,2.026380377,CS(=O)(=O)c1ccccc1
8377,0.4394217977459869,0.511701686997529,0.008008867950672,0.1180042821118451,0.364918723312859,0.0126340903972739,0.1356450498834915,0.0235344330088092,0.3524254231335832,0.2467348904803413,0.0671547947604707,1.0,0.4773264980975497,0.3611752749708928,0.1058919708847107,0.849396003266519,0.0,0.6844704024211763,0.0163538729548678,0.0251673370741379,0.7110139698388762,0.0,0.0121912314909434,,,0.0,0.1745016931288657,0.4883122669695209,0.0,CCCCCCCCSCCO,3,1.3486084130000002,CCCCCCCCSCCO
13219,0.5815924349780646,0.938867528697996,0.0371464201587521,0.2519540011986788,0.4388757600997915,0.0360116945027766,0.0086927728208662,0.0296965019161522,0.3472665853584306,0.4819790317474527,0.0469045206894423,1.0,0.6749118822305489,0.3602407595911207,0.1785673528156997,0.9649496293185066,0.0115459197154251,0.5128946692108867,0.0337026993049693,0.1344386140030395,0.9952013188604236,0.0853379692225005,0.0432185559371471,0.0738960054528336,0.0349164124699611,0.0778317600428697,0.0349618268310624,0.4852860938069372,0.2163664403533666,CNC(=O)O/N=C1/C2CCC(C2)C1(C)[N+](=O)[O-],0,4.002,CNC(=O)ON=C1C2CCC(C2)C1(C)[N+](=O)[O-]
2759,0.4427177204142676,0.7536793767738049,0.0281319899443773,0.2594616890140778,0.5151314020962794,0.0706023924964739,0.0113613680726785,0.0323556182878828,0.3488880099587167,0.455718760662181,0.0678968903530615,1.0,0.5415323110825957,0.3569353470805613,0.1811500912770853,0.9484650466340608,0.0117480565643983,0.4099110927848562,0.0255239668827786,0.0,0.8569127041755484,0.0410519548375433,0.0385178866550564,0.2557596449210518,0.2148250357403746,0.0193440555927246,0.0348665686690584,0.4878635251235979,0.0,CCCOC(=O)C1c2cc3c(cc2CC(C)C1C(=O)OCCC)OCO3,2,2.383123294,CCCOC(=O)C1c2cc3c(cc2CC(C)C1C(=O)OCCC)OCO3
244,0.574673827078698,0.7434916778853803,0.0093232249252756,0.3372042688725311,0.465410756771083,0.0118621935246749,0.010900522169697,0.0193913315396565,0.3491568587601743,0.3953922016038893,0.0205244918101572,1.0,0.5353431444996499,0.3574507724962062,0.1944824886895785,0.9510916349509578,0.0,0.518705830394524,0.008458899804242,0.1070253057093176,0.8556653346333613,0.0103605389184842,0.0204289287820848,0.148088506977988,0.017271424783737,0.0139625960406593,0.0348052344677071,0.488020436334608,0.136578052814606,CCN(C(=O)N(CC)c1ccccc1)c1ccccc1,2,2.32388938,CCN(C(=O)N(CC)c1ccccc1)c1ccccc1
1499,0.9965233705641364,0.93618134578671,0.0228745620459629,0.2750126203483314,0.4563927627168501,0.044449251013048,0.0109285619647092,0.0163424173659227,0.3491020513796236,0.4682571989181343,0.0194215811479027,1.0,0.7408385011458621,0.3572484910926916,0.2538816846438276,0.9500979366490352,0.0175160882192648,0.5609255335014471,0.0207539376088791,0.0249095518360074,0.9966173290956912,0.0250362652910741,0.0427775621082467,0.1040435610741299,0.0562755487149115,0.0165831748746287,0.0608763228002681,0.4131884428774643,0.1981460961358866,Cc1cc(C(=O)Nc2ccccc2C(F)(F)F)n[nH]1,2,1.886048954,Cc1cc(C(=O)Nc2ccccc2C(F)(F)F)n[nH]1
5245,0.5815922305092587,0.9377407191065928,0.0371464201587521,0.2604131658950053,0.412626529147182,0.0360116945027766,0.0077094027994182,0.0296965019161522,0.3472666279059253,0.4819324930305155,0.0469045206894423,1.0,0.6923177632127434,0.3609220295659461,0.1736153733856427,0.9683828425997084,0.0115459197154251,0.5127960734892592,0.0337026993049693,0.1107493460827283,0.995201231396392,0.0300345654435155,0.0430390085381618,0.0285337384793101,0.0048356959214902,0.0374608751073373,0.0349618132209848,0.4852861116509644,0.2439590162582333,CNC(=O)O/N=C1\CCCC1(C)[N+](=O)[O-],0,4.731,CNC(=O)ON=C1CCCC1(C)[N+](=O)[O-]
1754,0.5740562331641821,0.7490864847584091,0.0301154021259328,0.2981312298464493,0.5122796461414563,0.0597974801701858,0.0660275090219909,0.0382208208936138,0.3472318427056529,0.3969541022128836,0.0190403006249754,1.0,0.638105674972378,0.3572628319356764,0.2261605044568752,0.9499814960961912,0.0059250464290919,0.3753780148151494,0.0273235035290314,0.1295716861558802,0.8558890209934571,0.0234685372041018,0.0431754039426025,0.261162261745633,0.0766851537299166,0.0112819549522427,0.2040017886669377,0.4879058666718333,0.0541016207819886,COc1ccc(N(CCCC(=O)O)C(=O)c2ccc(Cl)cc2)c(OC)c1,2,2.577289542,COc1ccc(N(CCCC(=O)O)C(=O)c2ccc(Cl)cc2)c(OC)c1
12334,0.4397677361371006,0.9374236186352828,0.00365407074566,0.0193007767504833,0.3999726895875654,0.0111922302880862,0.1429783433561796,0.0198611838987245,0.3494040147827703,0.3390426467546068,0.0175316273635084,0.9266100383472368,0.6323449993771432,0.3572161993162503,0.2102534683924009,0.8259859312052852,0.0062182883251206,0.399652555179406,0.0274528115515166,0.0214165510182173,0.8535056391453243,0.0144410045370474,0.0254453783474348,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.17483496253755,0.4882764087036647,0.0,CSc1ccc(OP(C)(C)=S)cc1C,1,3.148491599,CSc1ccc(OP(C)(C)=S)cc1C
6262,0.5815799264654451,0.7308085715695194,0.0341376511807438,0.3460958964124913,0.3725370403976996,0.024042987249096,0.0109139516865088,0.0110109565236155,0.346850499911416,0.4242193484862651,9.134120781371808e-05,1.0,0.7175033863065343,0.3572443990865663,0.2591362409715055,0.950055644204053,0.0107501891116248,0.5243858679784894,0.0309728632747256,0.0774165134533735,0.9952009643178482,0.0084593446035109,0.0293722688064268,0.0912074114891395,0.0190096627068851,0.0060459814369954,0.0349597785591632,0.4852873133308308,0.1938644504285591,NC(=O)c1ccc([N+](=O)[O-])cc1,1,2.542856797,NC(=O)c1ccc([N+](=O)[O-])cc1
6255,0.6024000788935544,0.7116403573967887,0.0097864169916269,0.3617123360754217,0.4014008761876495,0.0,0.0108878511388458,6.257541731269304e-05,0.6188750267774208,0.3249799162511507,9.134120781371808e-05,1.0,0.5163339811206057,0.3574496292705333,0.2527990812762918,0.951089501725654,0.0,0.5319789670139267,0.008879150877319,0.0,0.7400877993357458,0.0126890169052664,0.0135600684474734,0.092464460109048,0.0048356959214902,0.0139625960406593,0.0191535889467434,0.5251143174426415,0.1823165067463412,c1ccc(N=Nc2ccccc2)cc1,2,2.260610342,c1ccc(N=Nc2ccccc2)cc1
3934,0.574097952077784,0.9412024909103928,0.0388804212276569,0.0315782779478897,0.400193661007325,0.0208265225705754,0.1359372514641144,0.0137400864267304,0.3465647285800564,0.4273487024896632,0.0073150520623366,1.0,0.7981079723613504,0.3574441217084949,0.2513919410443204,0.8452986129684864,0.0099489743934044,0.5539353861604445,0.0498123237729207,0.024880933399369,0.8550205422550654,0.0109890109890109,0.0422633375365276,0.0746248846551782,0.011514283189158,0.0060459814369954,0.1745520615203996,0.4879907321020532,0.2398956769772607,NC(=S)NS(=O)(=O)c1ccc(N)cc1,2,1.887058133,NC(=S)NS(=O)(=O)c1ccc(N)cc1
2735,0.1356530571567549,0.5299189666822679,0.0,0.3058470571565626,0.3490461679268912,0.0,0.0100917748953379,6.257541731269304e-05,0.341774624792167,0.2621132440383149,0.0482058353433089,1.0,0.3731420521904912,0.3580553751649216,0.1274485386087019,0.954002793811252,0.0,0.6310523787172546,0.0,0.0,0.4645347363577068,0.0,0.0,,,0.0,0.0024959687300221,0.7871085084588421,0.0,C=CC=CC=CCCCCC,3,1.298163735,C=CC=CC=CCCCCC
4741,0.5752498090177387,0.7402364901246621,0.0241057819830162,0.2926922271515624,0.5055383327697192,0.0472699035019176,0.0660693652398741,0.0356558182085154,0.3491235403836248,0.4105746971898957,0.0287893285198262,1.0,0.7049718257364244,0.3574502106085651,0.2569277275199929,0.9509634441289077,0.0060587090966886,0.3927991575658901,0.0218710152475709,0.0271096853185327,0.855787052399804,0.0381092107150754,0.0517241221226309,0.1916538483695535,0.0731219213435424,0.0171265447072314,0.204010582471861,0.4877183640762647,0.1047579727078456,CC(Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1)C(=O)N1CCCO1,2,2.884490628,CC(Oc1ccc(Oc2ncc(Cl)cc2Cl)cc1)C(=O)N1CCCO1
11995,0.5749594456107252,0.9377565630325684,0.0219521368198103,0.2526657978921718,0.4517736105513664,0.0118621935246749,0.0107024066888152,0.0174071286365369,0.3491120281623418,0.3752558376287042,0.0476466162820331,1.0,0.5461543164739002,0.3576287038554166,0.1923992975632986,0.951961008379538,0.0,0.5357046194805045,0.0199170273522386,0.1033471492478692,0.8556532546092294,0.0457486943639503,0.0186525712284685,0.1933215058974736,0.0831011431271958,0.017508660502475,0.0348051453760578,0.4880207513954931,0.1334339246636193,CC=C1C2C=C(C)CC1(N)C1C=CC(=O)N=C1C2,0,4.208301586,CC=C1C2C=C(C)CC1(N)C1C=CC(=O)N=C1C2
13100,0.5741963815841407,0.751883207059073,0.0128031037827352,0.2824116494020499,0.4465759018617993,0.0118621935246749,0.0112147228999051,0.0308352895099682,0.3491353842391788,0.357024082986566,0.0578631915832049,1.0,0.5276914869950755,0.3569952804207985,0.158943953885229,0.9488618276020148,0.0,0.543234958805433,0.0116161706865896,0.024880933399369,0.855643817312565,0.0277486717965912,0.0196680965784518,0.1326369084534663,0.0688376228619024,0.0192855647654249,0.0348051439410886,0.4880207557150006,0.1438817570090214,Cc1cccc(C)c1NC(=O)C1CCCCN1C,2,1.692589614,Cc1cccc(C)c1NC(=O)C1CCCCN1C
3272,0.5736094727938019,0.713405088970106,0.0268374275025237,0.0561179202284173,0.4791856759535262,0.0479352866455109,0.1357744718060126,0.0558661705322723,0.3490888955612537,0.3538890924720146,0.0287893285198262,1.0,0.594376062601879,0.3574388043388102,0.153176665300615,0.8470029688261501,0.0060587090966886,0.3832251737248413,0.0243494190118711,0.0818739719676567,0.8556695902132431,0.0103605389184842,0.0381177917038407,0.1430637478078589,0.0215683802248714,0.0060459814369954,0.1745078616081039,0.4880000223372536,0.0574292822242132,CCOCC(O)COc1ccc(NC(=O)CC[SH](C)C)cc1,3,1.51780533,CCOCC(O)COc1ccc(NC(=O)CC[SH](C)C)cc1
12600,0.9969800882881634,0.9365030961685424,0.0178744630732991,0.26962186307237,0.5266088882305747,0.07780820537402,0.0113789060077083,0.0229865197488916,0.3524263306286497,0.4838090578218167,0.0646643025609559,1.0,0.6845268613757659,0.3569614617239618,0.2292422103893681,0.9486971302152246,0.0354906758054016,0.5444060053920852,0.0162173811533557,0.0507703348022055,0.9970779008951044,0.0229708013364256,0.0532981751155022,0.2588317125527891,0.1017515693744008,0.0258096696278844,0.0609033638862324,0.4130334295500408,0.0913991899404912,OC(c1cc(-c2ccc(C(F)(F)F)cc2)nc(C(F)(F)F)c1)C1CCCCN1,2,2.892431984,OC(c1cc(-c2ccc(C(F)(F)F)cc2)nc(C(F)(F)F)c1)C1CCCCN1
7204,0.5740448473944559,0.9391298839290424,0.0116946099487321,0.2583448656566005,0.4937883409120713,0.0235816948864559,0.0115760542087495,0.030898091307775,0.3491409136446929,0.4174447966832539,0.0379892600421372,1.0,0.521864488778641,0.3568985984708718,0.1960131885898464,0.948328333228194,0.0053748415262029,0.4456224481841421,0.0106104416228156,0.024338748829441,0.856618115456498,0.0596270399611142,0.0198280670906399,0.2119430315672333,0.0456588129002588,0.0284110286262335,0.0348393634679021,0.4879541488435875,0.0575963394122015,CCN(CC)CCC1(c2ccccc2)C(=O)Oc2ccccc21,2,2.712381692,CCN(CC)CCC1(c2ccccc2)C(=O)Oc2ccccc21
11893,0.4423125433752211,0.7353959329860149,0.0387933252835566,0.2641444255854215,0.3731382734578425,0.0623985551137706,0.0095418815624963,0.0452565303609194,0.3473216030166102,0.4181764261964168,0.0365866178231742,1.0,0.5956316366898002,0.3585194091407122,0.1823488877183616,0.956152378990454,0.0241011737191578,0.5861496153806367,0.0351969253425764,0.0524705134128119,0.8556590424881388,0.0174717961865183,0.0287801605153356,0.0785322141342744,0.0737783374074686,0.008550308946055,0.0348440106318022,0.4879255116352595,0.0,O=C(O)C1=CC(O)C(O)C(O)C1,2,1.801437876,O=C(O)C1=CC(O)C(O)C(O)C1
6728,0.5751319981986145,0.7173502542456268,0.0154041053860923,0.0792897495086368,0.2761059578687784,0.0,0.1409533967327428,0.0051008047451051,0.3490604515200389,0.3834152086045149,9.134120781371808e-05,1.0,0.7695990299023102,0.3665686409462796,0.4190180437600868,0.8245677515277797,0.0,0.5909004623851648,0.0457894075178247,0.0,0.716659699626205,0.0103605389184842,0.0309840380956728,,0.0072535438822354,0.0657799124818156,0.1758087094926881,0.5353845872174949,0.329154756868861,Nc1nc(=S)ss1,2,1.692523313,Nc1nc(=S)ss1
7985,0.4429232946850368,0.958890269910038,0.0355905698845978,0.237453647171979,0.5281860918431063,0.0716596736948607,0.0104279721234692,0.03465156876649,0.3468363843617503,0.4195469588988331,0.1048597143747431,1.0,0.5357348881478681,0.3579938872053806,0.1834415996734436,0.9536452758707448,0.0283439790657716,0.4149611968269882,0.0322910867261722,0.0805600482981736,0.8570301964214978,0.0706259862800821,0.0362645963855081,0.1840137908905422,0.0442842161190034,0.0475413723825206,0.0348759247107015,0.4878635345516238,0.0,CC(=O)OC12CCC(C)=CCC13CCC2C(C)(/C=C/C=C(\C)C(=O)O)OC3=O,1,3.249,CC(=O)OC12CCC(C)=CCC13CCC2C(C)(C=CC=C(C)C(=O)O)OC3=O
10884,0.4403889765731019,0.9378960862042548,0.00730814149132,0.0157206987564146,0.4080734838567964,0.0223844605761725,0.1437070751675842,0.023359100457319,0.3515593589078971,0.3750359974448402,0.0581788614416027,0.9050331756899836,0.6342564995174518,0.3611231143999734,0.15881560264924,0.82349371307369,0.0056513233957859,0.5303384876462581,0.0398556060415581,0.0430122093720018,0.8535564800208967,0.0,0.0391774140579235,,,0.0,0.1749167069386609,0.4882730759149994,0.0,CCOP(=S)(OCC)SCSC(C)(C)C,0,5.159025491,CCOP(=S)(OCC)SCSC(C)(C)C
12898,0.5742293516931751,0.7033593607432211,0.0012826857222035,0.2981082254992282,0.4479551229829397,0.0,0.007338125993807,0.0258805895575799,0.3524240717313606,0.2021661920144534,0.1429506324291177,1.0,0.3935362931913017,0.3609205489397284,0.086616326282053,0.968017532389744,0.0,0.5306663212546239,0.001163772202367,0.0,0.7117724067003626,0.0,0.006597401406238,,,0.0,0.0175201054688247,0.5355400123502323,0.0653599110819254,CCCCCCCCCCCCCCCCN(C)C,2,2.129556168,CCCCCCCCCCCCCCCCN(C)C
3049,0.5740450841678577,0.9401964505828748,0.0356222411369979,0.0318500258734911,0.4489588489143398,0.0623518392175369,0.1359689691873428,0.0678879832254138,0.3449387317237716,0.4283572844631574,0.0292568759261472,1.0,0.665303006766096,0.362651152602968,0.1427311077220792,0.8459384873293875,0.0200862138970232,0.5378015596807174,0.0383398286668701,0.0572634389105794,0.8558908200087895,0.0,0.056359093521844,,,0.0,0.1745608401296517,0.4878245510881251,0.0710689716271198,CCN(CCCOS(C)(=O)=O)CCCOS(C)(=O)=O,1,2.9276153330000003,CCN(CCCOS(C)(=O)=O)CCCOS(C)(=O)=O
2172,0.6008754772309317,0.7295831662077967,0.0319523347651378,0.3174736505695833,0.4371099110398825,0.0583447743703362,0.0054717381767784,0.0448192733410219,0.349145318203918,0.553755045702222,0.0103079165089854,1.0,0.6925065862973249,0.3621109328736432,0.1711937207318041,0.9740116321744078,0.006048062309157,0.4289748143539797,0.0289901402632854,0.0,0.8573520337449688,0.0220989586662641,0.0539274587260919,0.0386961584659416,0.0072535438822354,0.0153675147345168,0.0348665560573238,0.4868694769052494,0.3132710072812373,CCOC(=O)Nc1c[n+](N2CCOCC2)no1,2,2.364851052,CCOC(=O)Nc1c[n+](N2CCOCC2)no1
11056,0.5742199151614169,0.7104835023912096,0.0162829826401947,0.2700841104868393,0.2761059578687784,0.0118621935246749,0.1358644100721409,0.0178181373447296,0.3489039719427137,0.3712428466085378,9.134120781371808e-05,1.0,0.82537849130958,0.3637825176083126,0.258555116206914,0.8453307136192508,0.0,0.5587542184127698,0.02629981501769,0.0,0.8556414144640553,0.0103605389184842,0.0244971118469406,0.0182557251738753,0.0072535438822354,0.0157079205457417,0.1745121532103981,0.4880208479272001,0.3484467134035433,O=C1CNC(=S)N1,1,2.441751228,O=C1CNC(=S)N1
6689,0.5958992566359773,0.7635214829521996,0.0242245491795166,0.2960794150394389,0.5197952849315148,0.0354438884111308,0.066069605709941,0.0283207108724649,0.3488975609361043,0.4063730903349877,0.0103079165089854,1.0,0.6718486812569063,0.3571960122295459,0.2778908440500076,0.9495034330818684,0.0,0.4067317042059907,0.0219787719329753,0.1014821512705185,0.8558553888156956,0.057811094369099,0.0440612452250206,0.2262227184212622,0.1606070682503456,0.0280421651960635,0.2040105838544624,0.4879714827697868,0.0956308900670958,Cc1nn(C)c(OCC(=O)c2ccccc2)c1C(=O)c1ccc(Cl)cc1Cl,2,2.389688717,Cc1nn(C)c(OCC(=O)c2ccccc2)c1C(=O)c1ccc(Cl)cc1Cl
6859,0.6089579459063719,0.7636751944875517,0.0335121439458421,0.2957036247767656,0.5465929341298954,0.0,0.0660263095725721,0.0356681624263163,0.3526658934530983,0.3738066768252677,0.038731355634728,1.0,0.6048618686858487,0.3565304420875696,0.2592335370532053,0.9465563385742592,0.0,0.4884305302771359,0.030405344731596,0.1282154666922174,0.7360441830234363,0.0604406450624207,0.0537539227673426,0.3661253419637329,0.135836931736086,0.0241183180860422,0.2040017904840712,0.5229658383791057,0.2900494033820994,CCCc1nc2ccnn2c(Cl)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,1,3.156261343,CCCc1nc2ccnn2c(Cl)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
9168,0.5815848593054784,0.7611123235905091,0.0464498505512777,0.2668340124038656,0.5706605392531607,0.071063684859114,0.0115178432659203,0.0501054790574805,0.3472052036283688,0.4324282829215909,0.0292568759261472,1.0,0.6049861783478941,0.3570792227406385,0.2198705192376379,0.9492274810966482,0.0284849570395395,0.4154066238019187,0.0421436396616439,0.1599812007218193,0.9952025802201828,0.0296864255798489,0.0560400943263975,0.3368878497338825,0.2195846647258761,0.0170830471024723,0.0349669177671356,0.4852830791565172,0.0699845789749326,COCCOC(=O)C1=C(C)N=C(C)C(C(=O)OCC=Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1,2,2.047795421,COCCOC(=O)C1=C(C)N=C(C)C(C(=O)OCC=Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1
8774,0.3469590662810602,0.9361792138013684,0.0,0.2412041444066588,0.3732488819438992,0.0,0.0665650269255322,6.257541731269304e-05,0.3531034950988962,0.3498904034494427,0.0056875572180734,1.0,0.5867932511380751,0.35727042747059,0.4559869169510808,0.9498252269613496,0.0037644165305748,0.6245573352574116,0.0,0.0682843501770841,0.5970050535840665,0.0149541498338411,0.0284834550380873,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.2040426285018508,0.7857502774189493,0.0,Clc1ccc(C(Cl)(Cl)Cl)c(Cl)c1,2,2.244957764,Clc1ccc(C(Cl)(Cl)Cl)c(Cl)c1
11439,0.5753730492737053,0.9375184996019282,0.0160810784061442,0.266465584974274,0.3599949460183251,0.0237243870493498,0.0658955189742698,0.0266641741212732,0.3489207248199524,0.4278017687230692,0.0286976568648714,1.0,0.8336334216138473,0.3611650336500069,0.2677070075589565,0.96920772109833,0.0173476362756684,0.5598022073644249,0.0145902552037499,0.1030401255171576,0.855853685571954,0.0732600732600732,0.0368038140879692,,0.0072535438822354,0.0276655348544362,0.2040109963907547,0.487971292483575,0.234796002850335,CC1(C)C(=O)N(Cl)C(=O)N1Cl,2,2.560513233,CC1(C)C(=O)N(Cl)C(=O)N1Cl
2609,0.5760489723601971,0.7563104382358165,0.0313228686236861,0.2981285125248951,0.4725334965316439,0.0490990815729034,0.0660274112232734,0.0227033278928901,0.3473388417993687,0.4370102613244881,0.0098403691026644,1.0,0.6712237372935337,0.3570450542858128,0.2719869662575432,0.9490119490145588,0.0059250464290919,0.4683839526508475,0.0284190298306423,0.0463115495032625,0.8556833570816401,0.0261711219933694,0.036551151167115,0.1838818259606928,0.0598890502613808,0.0112819549522427,0.2040017866934322,0.4877173733717848,0.0603302280674521,O=C(O)c1c(O)cccc1/C=N/OCc1ccc(Cl)cc1,2,2.475,O=C(O)c1c(O)cccc1C=NOCc1ccc(Cl)cc1
12515,0.5735996136090973,0.7547398121722415,0.0296363744333814,0.2834122102543046,0.4741634347538422,0.0479161820785105,0.0115347497906178,0.0359596090204992,0.3524260863097473,0.4054324605447016,0.0576701923631538,1.0,0.5683439865699961,0.356755546929103,0.1664386558457019,0.9475899916710347,0.0121174181933772,0.3757729754405196,0.0268888848979005,0.0786267279707975,0.8557559622824384,0.0433205324008477,0.0316155285902194,0.1668335141112751,0.0882903002826941,0.0158471241275068,0.0348135505929684,0.4879926074160525,0.0576644163776993,CC(C)NCC(O)COc1cccc2cc(C(C)O)oc12,2,2.139025735,CC(C)NCC(O)COc1cccc2cc(C(C)O)oc12
676,0.4401421229091826,0.9361493678846704,0.0086145806528236,0.2657570333324885,0.4149191124618527,0.023439002723562,0.0111056320538193,0.019590580006277,0.3534119067487045,0.3506002983462191,0.0477382879369879,1.0,0.4877013888392812,0.3571299276870109,0.1640727619075107,0.9494470461951025,0.0,0.3832001007243844,0.0078159515813293,0.0,0.8536959788865968,0.0192038120407299,0.0129725639185078,0.1044116429214279,0.011514283189158,0.0112819549522427,0.0347633324773387,0.4881905253568486,0.0,CC(C)(C)c1ccc(OCC2CO2)cc1,2,1.874977059,CC(C)(C)c1ccc(OCC2CO2)cc1
3622,0.4394237999771953,0.7024466308562987,0.008008867950672,0.2959344401667145,0.1611874666934929,0.0126340903972739,0.0055280744737179,0.0113950958760366,0.3513009997544082,0.2318247421725416,0.0295314241124171,1.0,0.4632243813706226,0.3622342617751101,0.0715997301373125,0.9742888510690731,0.0,0.6891902216233023,0.0072663924857671,0.0267033702004007,0.7113007088135836,0.0,0.0053893374173512,,,0.0,0.0347353263334884,0.4883123266998702,0.0,CC(C)O,3,1.033770775,CC(C)O
9986,0.5818371987416262,0.7852608844124503,0.047673152675231,0.2965699499229778,0.6051335183963313,0.048085974498192,0.014541561752652,0.0217087699937408,0.3468507097412559,0.4531486292410585,9.134120781371808e-05,1.0,0.5666083922665232,0.354424697177083,0.3527072655993105,0.93624681123665,0.0097736152339144,0.5222546032770692,0.0432535335213088,0.2462371026860654,0.9953606390388244,0.1033149137707801,0.04860297297686,0.7737618317676669,0.7796445516793453,0.039217488977285,0.0349822298819457,0.4852275369510256,0.0609519504191057,O=c1c2ccccc2c2c([N+](=O)[O-])cc3c4cc([N+](=O)[O-])c5c6ccccc6c(=O)c6ccc(c7ccc1c2c73)c4c65,3,1.7375853980000002,O=C1c2ccccc2-c2c([N+](=O)[O-])cc3c4cc([N+](=O)[O-])c5c6c(ccc(c7ccc1c2c73)c64)C(=O)c1ccccc1-5
1747,0.9956564991900764,0.753255597942607,0.0268255507828737,0.290121195251301,0.50765483766653,0.0463062409072552,0.0660274918885326,0.0306285980266002,0.3489074317703437,0.4627489552314845,0.0192231771562905,1.0,0.709564084939443,0.3569945133749811,0.2734164494129567,0.9488282315444306,0.0235595616841963,0.412770306733676,0.0243386433433307,0.0706502983327036,0.9951935057944165,0.0280403063703865,0.0437750823758258,0.257840184772558,0.1954581332901007,0.0112819549522427,0.2040017883347267,0.4132595138102203,0.103497350359352,CCOC(=O)C1N=C(c2ccccc2F)c2cc(Cl)ccc2NC1=O,3,1.557232824,CCOC(=O)C1N=C(c2ccccc2F)c2cc(Cl)ccc2NC1=O
13189,0.4413146991783485,0.7258864356947954,0.0245373027969674,0.2768625589435008,0.4294691664977645,0.0703170081706861,0.005228384366832,0.0651931687236087,0.6554495132074218,0.4045533776860924,0.036668166789393,1.0,0.5756459485876599,0.3627266560110198,0.1610993928089532,0.9767602708351454,0.0124867798223561,0.5097640430777228,0.0222625312045401,0.0,0.8545436218580437,0.0291804224404794,0.039545122598667,0.0976758990440799,0.0274887336643547,0.0181379443109865,0.0348179648271274,0.4880976490357501,0.0,C1COC(OCC2CO2)C(OCC2CO2)O1,2,2.337,C1COC(OCC2CO2)C(OCC2CO2)O1
11467,0.5769664878340552,0.7312669392464074,0.0130723094281359,0.3019961790272579,0.4818712261156168,0.011719501361781,0.0117894681172616,0.0067413735579888,0.3253620622292326,0.3459383198697107,0.0576803150518898,1.0,0.490592388517777,0.356625668244197,0.1939116993412175,0.94702161512753,0.0,0.37977507806716,0.0118604191735062,0.0,0.8535995064600508,0.0188198835219952,0.0125290552261089,0.2070922111212666,0.0274887336643547,0.012091962873991,0.034752646221054,0.4882402712821357,0.049310077401138,CCCCCCCOc1ccc(-c2ccc(C#N)cc2)cc1,3,1.467474911,CCCCCCCOc1ccc(-c2ccc(C#N)cc2)cc1
3907,0.443165782941211,0.7557710575739964,0.044751479641323,0.2602248085118802,0.5406106956943731,0.0944694717087177,0.0112869405262425,0.0365366094078136,0.3488774433042758,0.4464998461889326,0.0103079165089854,1.0,0.5758524152143912,0.3572091449110884,0.2730378187364764,0.9497815900758284,0.0468779553630784,0.4102162911528775,0.0406027190603616,0.0,0.8574539778630991,0.0506547867798778,0.0497924793852889,0.3012918512133613,0.3445980486591348,0.0185046945835322,0.0348910348236585,0.4878635049965363,0.0,CCOC(=O)C(C1C(=O)Oc2ccccc2C1=O)C1C(=O)Oc2ccccc2C1=O,2,2.6867660360000003,CCOC(=O)C(C1C(=O)Oc2ccccc2C1=O)C1C(=O)Oc2ccccc2C1=O
455,0.574715596354441,0.7148673976223818,0.005103030542964,0.3622030318315505,0.2987700250050758,0.0,0.0096203990898715,0.0051008047451051,0.3545202965712822,0.2962408092667091,0.0205244918101572,1.0,0.4883884173433666,0.3583807551538255,0.1784464103126765,0.9558583687928716,0.0,0.5183395162537665,0.0046299455828738,0.0498191036720149,0.7166664758413801,0.0146520146520146,0.0065204943676218,0.042623743686067,0.0072535438822354,0.0046831970833925,0.0175680500561294,0.5354241674973885,0.1534202485736453,Cc1cccc(C)n1,1,2.427956502,Cc1cccc(C)n1
8093,0.9965231928414038,0.9361520320708288,0.0150082147310912,0.2758467824680504,0.4385957152041518,0.0443065588501541,0.0660690447509931,0.0173262220466377,0.3524409639381137,0.5012205978974701,0.009205005846731,1.0,0.8717139287054304,0.3573470255733603,0.3340549845225809,0.9504051579066648,0.0119117249191058,0.3795841263171007,0.0136168531455972,0.0,0.9966170291049454,0.0491675528597614,0.0486077359226009,0.042623743686067,0.1100425340609896,0.0135230294167005,0.2040105768971962,0.4131885266160859,0.1510720703308807,COc1c(Cl)cc2[nH]c(C(F)(F)F)nc2c1Cl,0,4.550046326,COc1c(Cl)cc2[nH]c(C(F)(F)F)nc2c1Cl
269,0.5732470479340666,0.7518559107995889,0.0103010748431283,0.3264597878826055,0.3404179848404487,0.0,0.0114199648199921,6.257541731269304e-05,0.354292941139341,0.3022263813902621,0.0307410671113289,1.0,0.4643473538548384,0.356809279933157,0.1566176318341345,0.9479537953368246,0.0,0.5813749981590393,0.0093460965140712,0.024880933399369,0.601241383226805,0.0195360195360195,0.0057910956276587,0.0659836393778577,0.0512502846513989,0.0045344860777466,0.0174252536944637,0.535776554572571,0.1090066219666954,Cc1cc(C)c(N)c(C)c1,2,2.311464877,Cc1cc(C)c(N)c(C)c1
9824,0.5740523935247268,0.9352116753264904,0.0153486806943922,0.1190940819491869,0.529089612023833,0.0353011962482369,0.135593725848878,0.0291760973927409,0.3490893446016015,0.4734559005732032,0.1432251806153876,1.0,0.5330790880650355,0.3572206535769981,0.1479141055779405,0.8507725117713895,0.0,0.3877948967511399,0.0230132361128571,0.1084274737267556,0.8566552593266885,0.0514704013165773,0.0329430825442214,0.1178811018376512,0.0456588129002588,0.029405360275171,0.1745021817052725,0.487938600129605,0.0453386430737504,CCCCCCCCCCCCSN(C)C(=O)Oc1cccc2c1OC(C)(C)C2,1,3.528039002,CCCCCCCCCCCCSN(C)C(=O)Oc1cccc2c1OC(C)(C)C2
2127,0.5959616361675473,0.936825069834233,0.0283220174587778,0.2666031968483561,0.4957397745107865,0.0460870040075247,0.0115244802040459,0.0417029430214304,0.3527079255309196,0.3985326079525499,0.0272950146459084,1.0,0.6491662968153997,0.3567641486101857,0.2210386588221287,0.9476568894996474,0.0057442031551818,0.3764213795696209,0.0256963775794256,0.0546670597081945,0.8558267518969136,0.0697774588230671,0.047530718156638,0.1585906661538335,0.0336417009830163,0.035420048746175,0.0348185638515114,0.4879857141961444,0.1686317239463148,COCC1COC(Cn2cncn2)(c2cc3ccccc3o2)O1,2,2.498763914,COCC1COC(Cn2cncn2)(c2cc3ccccc3o2)O1
12503,0.574723445572513,0.7654243694645301,0.0238207407114155,0.3168356613778268,0.4504524394501674,0.0227906934468565,0.0120208959238957,0.0109470005455328,0.347298633858885,0.4444419714042985,0.0103079165089854,1.0,0.6032112689264494,0.3563323109893303,0.2920609439902635,0.9453275197566184,0.0,0.3911895880984782,0.0216123992026005,0.0514484341479737,0.8560715962087627,0.0358135394354482,0.0254287171992156,0.1875018384258251,0.1284971402685741,0.0126959648826981,0.0348258120633985,0.4879665238224967,0.0711874349805298,CC(=O)c1ccc2oc3ncccc3c(=O)c2c1,2,2.153764944,CC(=O)c1ccc2oc3ncccc3c(=O)c2c1
5349,0.5755064354681363,0.9415491898299037,0.0469882618420792,0.0315068384082833,0.4380589338110415,0.0416530451411508,0.1359584966668302,0.0234889560792051,0.3454504288299739,0.44239975589303,0.0145387629168595,1.0,0.9170382934633784,0.3574423310925388,0.3237751098258313,0.8462989599642395,0.0247571351554202,0.5461431894365704,0.0486521434600671,0.0,0.8553306952308496,0.0309080689853293,0.062244283212355,0.0825005609803619,0.0479013483916122,0.0131380684921482,0.2040017899925778,0.4878883162165637,0.2104678530995186,NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O,3,1.470893915,NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O
9718,0.5741386444556518,0.7477550357098784,0.0049367564678635,0.2722301322134938,0.5016451424919962,0.011719501361781,0.0115555116969371,0.0305258283659999,0.3545202850699597,0.3212726330209492,0.0840502212424389,1.0,0.4798769654801361,0.3568910674395426,0.1822479024945957,0.9482977963910464,0.0,0.5052997292538401,0.0044790862233077,0.0528631719455289,0.8534790023228888,0.059310183305734,0.0141234939878277,0.3269690311380783,0.1087365193056161,0.0615596306431032,0.0347526313413023,0.4882402937536471,0.0561025212084904,Cc1ccccc1C(OC1CC2CCC(C1)N2C)c1ccccc1,1,2.905072353,Cc1ccccc1C(OC1CC2CCC(C1)N2C)c1ccccc1
1023,0.3449106862685847,0.7194988029674474,0.0,0.2961394123958143,0.3207102610655415,0.0,0.0661104566735614,6.257541731269304e-05,0.3545202965712821,0.333580117618909,9.134120781371808e-05,1.0,0.5845240895729156,0.3574676968639609,0.4130672573220097,0.9506843487056312,0.0,0.6300561228045363,0.0,0.0659184020214646,0.5810238801370875,0.0179449798006093,0.0174167632840595,0.0805538278430993,0.0217606316467063,0.0052359735152472,0.2040193565471612,0.7860342428846807,0.0,Clc1cc(Cl)cc(Cl)c1,2,2.355664592,Clc1cc(Cl)cc(Cl)c1
1203,0.4423429890420838,0.9379379158620176,0.0156139274332429,0.2565386218808937,0.506110718842683,0.0345101948086376,0.0111166929434468,0.0060968568336358,0.3491062448396613,0.3999149190185734,0.0601811500159323,1.0,0.4906936592841689,0.3572313857634855,0.1899077891335913,0.9499700822648012,0.0,0.3663830759868177,0.0141664122411594,0.0524282837148027,0.8565632812284839,0.1516944170042678,0.0193421045727588,0.1974496636386022,0.0771232744034252,0.17103115133077,0.0348443622319089,0.4879116719316062,0.0,CC(C)=CC1C(C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C,2,2.434670289,CC(C)=CC1C(C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C
10523,0.4430167682296899,0.9587640853349434,0.0467032205704784,0.2338673049923634,0.5968595280336261,0.0844364562550285,0.0109781023200405,0.0405062480765455,0.3468420113150867,0.4095645455203355,0.1848335774126655,1.0,0.5026962056172601,0.3576573933931871,0.1566957956719051,0.9520038468542584,0.0231499808134788,0.412524985075392,0.0423735205905066,0.0495786693231476,0.8567735883658482,0.0846553590727347,0.0410653945033282,0.2993880545777285,0.1046837804879966,0.0416335677978375,0.0348823569769158,0.4878635776206296,0.0,CC1(C)C2CC[C@]3(C)C(C(=O)C=C4C5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1OC(=O)CCC(=O)O,2,2.367,CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC(=O)CCC(=O)O)C(C)(C)C5CCC43C)C2C1
2322,0.5770383699691279,0.7194988029674474,0.0393356954809081,0.3766985001064744,0.3207102610655415,0.0379022711918217,0.0007830528968633,0.0306635998540255,0.3545202965712821,0.4520835988326698,9.134120781371808e-05,1.0,0.7793654527638874,0.3659431616967117,0.2624257381538217,0.9949987492244362,0.0178977024211786,0.6101761417918903,0.035689014205923,0.0,0.7243810055364456,0.0179449798006093,0.0369898002945446,,0.0217606316467063,0.0024334605870882,0.0347542071607232,0.488260424479042,0.4093623082597296,Oc1nc(O)nc(O)n1,3,1.411872129,Oc1nc(O)nc(O)n1
11428,0.4413918726217578,0.5113698325026541,0.0067578534808685,0.300067544323631,0.3490461679268912,0.0118621935246749,0.0069977025045244,0.0064171610508044,0.3417791314747486,0.3118069043085547,0.0861037541776324,1.0,0.4264165177321695,0.361055806579516,0.1010859028750363,0.9686600397474115,0.0,0.5330623093392117,0.0061313553995079,0.0280895348853616,0.8546093257479264,0.0,0.0056707437827075,,,0.0,0.0348049520213618,0.4880212546292712,0.0,CCCCCCCCCC=O,2,1.622164001,CCCCCCCCCC=O
3576,0.4394279008714088,0.7537273231390108,0.008008867950672,0.3237757607258678,0.3607578458841398,0.0126340903972739,0.0123741283292551,0.0052246875684245,0.3548302623535325,0.3556388871949225,9.134120781371808e-05,1.0,0.4817984274499101,0.355961339560226,0.2547111926176263,0.9437358347791348,0.0,0.5790216453287497,0.0072663924857671,0.0235634225427433,0.7122079112825939,0.023850946298045,0.0059021263312494,0.1307316038130467,0.0345428495674741,0.0112819549522427,0.0347353909342372,0.4883122261989066,0.0,Oc1cccc2ccccc12,2,1.789668078,Oc1cccc2ccccc12
9538,0.5752726002966442,0.936589193756674,0.0197034778994041,0.2648210109988334,0.4976455805785548,0.0364649911756295,0.0118172714658252,0.0301176825572867,0.3490554456420994,0.3759082232828905,0.0868458497702233,1.0,0.5257399785118169,0.356598738889124,0.1595143782001266,0.9468418067073032,0.0,0.5268384758709228,0.0178768341085828,0.1319798640095089,0.8557279869203698,0.0294145149096662,0.0253862096529097,0.1505717923100381,0.0835286088292904,0.0095017667006965,0.0348113547039016,0.4877201212665315,0.0547420984851533,CN1OCCC(=Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O,2,2.520425885,CN1OCCC(=Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C1=O
8403,0.576965451237023,0.7070429277457129,0.0094182386824758,0.2991153505844725,0.204328640270571,0.0,0.0660276361688326,6.257541731269304e-05,0.3252815627086129,0.3488264661950189,9.134120781371808e-05,1.0,0.7179401516282651,0.3595429107939057,0.3444845395893098,0.9611315043632044,0.0,0.5187864623930722,0.0085451051525655,0.0,0.7230952645121979,0.0,0.0110347399689586,0.0129087470659252,,0.0,0.2040017804113529,0.5348788592152337,0.2082107903580994,C=C(Cl)C#N,0,3.544112712,C=C(Cl)C#N
6446,0.5742125920366534,0.9415536277293568,0.0468576179259288,0.0315052769403796,0.4579272288030428,0.0416530451411508,0.1359585416423979,0.0233143158319798,0.3454412329246381,0.4339704959669054,0.0433279551052323,1.0,0.8456910001889405,0.3574434415118288,0.2493914775622229,0.8462989361412218,0.0308771951977497,0.5458971914788988,0.0485336111061223,0.0,0.8553305637700876,0.0306533572446535,0.0623928975105179,0.0921160064967461,0.0628104440521866,0.0141535836420585,0.2040017907473027,0.4878883162199382,0.1892512728546773,CCC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1,3,1.512949747,CCC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1
11872,0.5737018273515988,0.941042326368684,0.0286901957679288,0.030900268707453,0.4350261347600939,0.0444082174570313,0.135983035953674,0.0281798153539628,0.3456810247038384,0.4637767101188719,0.0277482026646801,1.0,0.6739427978674244,0.3570073132538369,0.1990132339372173,0.8447476284330687,0.0158123780471452,0.4619864617572013,0.0290404267164741,0.0581993234944781,0.8566765565679129,0.0156635251828402,0.0368040385060845,0.0724151759593916,0.0635546184823383,0.0045344860777466,0.1745503876443442,0.4878742987410267,0.0679709848215295,CNC(=O)Oc1cc(C)c(S(C)(=O)=O)c(C)c1,2,2.410458353,CNC(=O)Oc1cc(C)c(S(C)(=O)=O)c(C)c1
6810,0.4423323277202216,0.7264586420947673,0.0171697777073972,0.2690530342436182,0.350460179108956,0.0354438884111308,0.0660252760112627,0.0240574684608612,0.3468364987120858,0.3916293366377422,0.0379333314636816,1.0,0.6314166640446975,0.3614840426137429,0.1793432288998405,0.9701181238781704,0.0053372199503231,0.4100397893649652,0.0155780248199565,0.0583792032532485,0.8565746863221345,0.0,0.0233708658741096,0.0379734386122595,0.0160333704833553,0.0,0.2040017822199194,0.4879130846703391,0.0,CC(=O)OCCC(Cl)C(C)=O,2,1.94037597,CC(=O)OCCC(Cl)C(C)=O
3005,0.5740459723528943,0.7412235190154602,0.0158989687048437,0.2787752310511428,0.5286267115792815,0.0468780054471241,0.0112462292993442,0.038089187571531,0.6523544853995658,0.4577871994761915,0.065853480106604,1.0,0.5494589974165988,0.3572210099610191,0.1951818217896083,0.94985588467002,0.0,0.4185804078430137,0.0144250282861299,0.0264315859727644,0.8544995547655297,0.0649189951694966,0.0344152800643878,0.3294702487703188,0.0647797158847031,0.0393311077956501,0.0348037502904095,0.4881036446130923,0.0493630471305843,c1cc2c(cc1CCC(CCc1ccc3c(c1)OCO3)N1CCCC1)OCO2,2,2.829414218,c1cc2c(cc1CCC(CCc1ccc3c(c1)OCO3)N1CCCC1)OCO2
268,0.443584265717817,0.9378671496385004,0.022922068924563,0.0212419317091413,0.4998643363706979,0.0445051907864404,0.1429067536104803,0.0134201716986649,0.3490416900323184,0.4703123563400129,0.0584224106444807,0.8700758543576484,0.6390642110873281,0.3564733777108849,0.2141353370196928,0.826988789707164,0.006668792743928,0.4060701117806798,0.035847057344516,0.1260931810075578,0.8580689575817102,0.035639101606889,0.0458912993449412,0.2137599738063808,0.1035216651109652,0.0216162260325455,0.1748346668130843,0.4877542506320594,0.0,CCOP(=S)(OCC)Oc1ccc2c3c(c(=O)oc2c1)CCCC3,1,3.740234209,CCOP(=S)(OCC)Oc1ccc2c3c(c(=O)oc2c1)CCCC3
12406,0.5736067398917124,0.7079732450468235,0.0188285595518517,0.2909678982895906,0.3511075939432905,0.0353011962482369,0.0082345493841833,0.0333829212496863,0.3417122644911803,0.3571991319636893,0.0093728216963434,1.0,0.6093178434137029,0.3596580120398046,0.1390297096991824,0.9617584532621872,0.0,0.5071096873534029,0.017083026526104,0.0622072743309023,0.855675217956819,0.0,0.0246207825920614,0.0307023477131375,0.0048356959214902,0.0,0.0348127156331419,0.487994393025109,0.1113569997832943,C=CC(=O)NCC(OC)OC,2,2.123082959,C=CC(=O)NCC(OC)OC
3187,0.5738910249846867,0.74537295657322,0.1375007422949781,0.2558110747600244,0.5978614530257162,0.1713897313488775,0.0074354074867251,0.1788838727515178,0.3524456210965752,0.3905008599680148,0.1811544925983227,1.0,0.6469994595147542,0.3607122263940066,0.1426743570234092,0.9669698562961772,0.128538647248225,0.517865403640857,0.1247535065821374,0.0814948914008186,0.8547756914508181,0.0883447703317518,0.1172489196899874,0.1697533177148041,0.5048577807666975,0.0407314254281156,0.034878979934139,0.488100378058861,0.1313722999422065,NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CO)C(O)C(O)C3N)C2O)C(N)C(O)C1O,3,1.78927917,NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CO)C(O)C(O)C3N)C2O)C(N)C(O)C1O
10370,0.5772979872763149,0.7768793103498493,0.032379896672539,0.3233201141587576,0.4171106875660485,0.0,0.0077668888827164,0.0189512428790639,0.3487910745044058,0.4785490061225519,9.134120781371808e-05,1.0,0.7189215514246986,0.3598604530396623,0.213190919914279,0.9633701625098102,0.0168131628776659,0.4738101153849429,0.0293780643307411,0.0924955588134447,0.8560841800925014,0.0549469009876922,0.0452996941783303,,0.071686106072974,0.0170505008063519,0.0348252995303843,0.4879679321198525,0.348155616905846,Cn1c(=O)c2c([nH]c(=O)n2C)n(C)c1=O,2,2.021588253,Cn1c(=O)c2c([nH]c(=O)n2C)n(C)c1=O
12182,0.4422989097547596,0.7265045426175925,0.0184207921772006,0.2933635201804705,0.3332721828183384,0.0362157852837298,0.0059398372824435,0.0241081754330358,0.3490430070839259,0.4268703532813384,0.0484803835295788,1.0,0.5249311953998944,0.3619091600199599,0.1192457734740852,0.9728139776485522,0.0119837555257806,0.4129362745409075,0.0167130619062157,0.0,0.8565196115348654,0.0,0.0178157163269171,0.0230484430189493,0.0145070877644708,0.0,0.0348411951625272,0.4879406294676476,0.0,CCCCOC(=O)C(C)O,3,1.28984452,CCCCOC(=O)C(C)O
7490,0.4423420901458701,0.7427499860638203,0.0140659949721886,0.3302464552364442,0.4261068554032295,0.0353011962482369,0.012375088180534,0.0199628429480521,0.3490394997472738,0.4558983432306905,9.134120781371808e-05,1.0,0.5389560385386571,0.3559656023907319,0.2342109351082282,0.9437693111451576,0.0,0.3931572860403369,0.0127619834413893,0.0,0.8565392926863501,0.0230495558237507,0.0186137364334471,0.1609798427396158,0.0305022958324329,0.0112819549522427,0.0348429721495678,0.4879341943988361,0.0,COC(=O)COc1ccc2ccccc2c1,2,1.887769968,COC(=O)COc1ccc2ccccc2c1
4324,0.4426288918596637,0.7525674270359688,0.0288327164037292,0.2183504317839026,0.4900965917292987,0.0597974801701858,0.4201126362378156,0.0172932504010708,0.3468393761055812,0.4263933102206986,0.0103079165089854,1.0,0.6880675158046972,0.3572542153765539,0.3782754087626002,0.8651501928717281,0.0059250464290919,0.4145841989509943,0.0261597313266643,0.0302896683678868,0.8566968246019107,0.0304823088123889,0.0481394790887302,0.1861823190545704,0.1409481247369594,0.0097704595929938,0.9999738167619324,0.487863585661323,0.0,CC(=O)Oc1ccc(Oc2c(I)cc(C(=O)O)cc2I)cc1I,2,2.150118107,CC(=O)Oc1ccc(Oc2c(I)cc(C(=O)O)cc2I)cc1I
1171,0.5751805496108202,0.93637776725207,0.0116946099487321,0.2623587452856228,0.4264830105294347,0.0238309007783555,0.0660273388062968,0.0178311842302415,0.3491164427286236,0.3665582834556414,0.0301818480500531,1.0,0.6349775974714411,0.3572707553101376,0.2134750509299678,0.9500193895747334,0.0053748415262029,0.530073272937009,0.0106104416228156,0.0219728006738215,0.8557277556313498,0.0530159371077659,0.0257206920033384,0.0932083291302851,0.0190096627068851,0.0279307141149236,0.2040017846342455,0.4877223320372366,0.0859363942892761,CC1(C)CON(Cc2ccccc2Cl)C1=O,2,2.166153901,CC1(C)CON(Cc2ccccc2Cl)C1=O
759,0.4394262149612289,0.9349715287678008,0.008008867950672,0.2658887327649273,0.3331273529208276,0.0126340903972739,0.0095499186415878,0.0108867060429725,0.3523817365804574,0.246454897469441,0.0681714385393314,1.0,0.4316844393716414,0.3585154244612081,0.1017626682389759,0.9562516270224212,0.0055595223406923,0.6067213023721982,0.0072663924857671,0.0,0.7121581324409523,0.0,0.005562476138556,0.0213118718430335,,0.0,0.0347353699034741,0.4883122771212456,0.0,CC(C)=CCCC(C)(C)O,3,1.277966587,CC(C)=CCCC(C)(C)O
8642,0.4422691443068689,0.7079197952283864,0.0104119242265286,0.2859514759157565,0.3139284669216426,0.0235816948864559,0.0082391360981882,0.0127756549743119,0.3417116002376595,0.4121419616847724,0.0205244918101572,1.0,0.511553798562162,0.3596653739093667,0.1359822208111756,0.9617404865703496,0.0,0.4142651390131494,0.0094466694204486,0.0265811120099755,0.8565192539006609,0.0,0.0121363048838056,0.0307023477131375,0.0048356959214902,0.0,0.0348392549416231,0.4879544092730615,0.0,C=CC(=O)OCC(C)C,3,1.330943364,C=CC(=O)OCC(C)C
10583,0.4426041252605464,0.7501115429952605,0.0208238484530572,0.2839400524471096,0.545433013918665,0.0471633897729119,0.011186070514815,0.0254887345313112,0.3488873103858662,0.4368091008701992,0.1546513989154712,1.0,0.4674773136134651,0.3570628341723587,0.1351858206084734,0.949091483167936,0.0118500928581839,0.4137637082107668,0.0188933388408972,0.0,0.8568424105109249,0.0084593446035109,0.0251342830652788,0.2384690259333017,0.0430793626475041,0.0060459814369954,0.0348578924826552,0.4878635238563674,0.0,CC(C)CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC(C)C,3,0.8440000000000001,CC(C)CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC(C)C
3735,0.5771801673692438,0.7692938788046911,0.0287733328054791,0.3258368471848611,0.3917479325186435,0.0,0.0077643047028526,0.0193726594955367,0.3488935209251792,0.4763979708224099,9.134120781371808e-05,1.0,0.7160360981276103,0.3598626725492307,0.2264230721259056,0.963374240183716,0.0111656055526925,0.4745615758276129,0.0261058529839621,0.0616637058756298,0.8558750172309135,0.0457145389613169,0.0391499429759882,0.0196170533554805,0.0512502846513989,0.0152764963113409,0.0348155393601337,0.4879707581992428,0.397086481854545,Cn1cnc2c1c(=O)[nH]c(=O)n2C,2,2.211331512,Cn1cnc2c1c(=O)[nH]c(=O)n2C
648,0.4422732713349036,0.9380648692645628,0.0104119242265286,0.2412263743215928,0.4610640717913395,0.0235816948864559,0.0094809894388875,0.0117588753081838,0.3472972569629117,0.3919983513578094,0.1155438370822358,1.0,0.455786762203426,0.359006855341885,0.1333473612394092,0.958637523779432,0.0,0.4129307918503997,0.0094466694204486,0.0561790697707233,0.8566090374609548,0.0984556941960383,0.0122994645794769,0.0959199059632141,0.0190096627068851,0.1464495539323526,0.0348393450301413,0.4879542709213429,0.0,CC(=O)OC12CCCC(C)(CCC3C1CC3(C)C)C2,3,1.54721497,CC(=O)OC12CCCC(C)(CCC3C1CC3(C)C)C2
12973,0.5758005557036363,0.7318329160466055,0.0182149290366,0.1158299975988756,0.4153897582779406,0.0126340903972739,0.135877716305643,0.01978966698215,0.3473641150657522,0.3532013467116952,0.0095658209163945,1.0,0.7255323774157062,0.3572616128863369,0.3046425182122803,0.8452607849662302,0.0,0.5747144318252556,0.038196153086331,0.024338748829441,0.7189180048106483,0.0220989586662641,0.0316471540640018,0.0994237485677927,0.0349164124699611,0.0230703566295148,0.1745218625855915,0.4883121139739349,0.1706628001827563,OC(=S)Cc1nc(-c2ccccc2)ns1,2,2.674532311,OC(=S)Cc1nc(-c2ccccc2)ns1
13114,0.4413979061778956,0.7298471477601691,0.0067578534808685,0.3293047659835881,0.3394917832241124,0.0118621935246749,0.0109539145288333,0.0059087712177403,0.349055512001137,0.3258670316635196,0.0197823962175663,1.0,0.4810624671674383,0.3572364775335223,0.1993293912215254,0.94996581961244,0.0,0.5274132675087955,0.0061313553995079,0.0524282837148027,0.8556416464871105,0.0051802694592421,0.0057757613643392,0.0785568739208263,0.0145070877644708,0.0069812980203296,0.0348050346744536,0.4880212085215392,0.0,CCC(=O)c1ccccc1,2,1.472,CCC(=O)c1ccccc1
12174,0.5751927022995977,0.7474289383811842,0.0190106692531522,0.3494197890713202,0.4031136147122005,0.0,0.0107226475184364,0.0046793881286322,0.3490929495913232,0.4040688680608947,9.134120781371808e-05,1.0,0.59696262034516,0.3574193465966059,0.2412142332724818,0.9509959464945684,0.0,0.4845918335179972,0.017248253443724,0.078529501029868,0.8556806605719144,0.0231113592555256,0.0191333052516532,0.1242134620225187,0.017271424783737,0.011453671630525,0.0348053983137578,0.488019912134027,0.1780116588884801,Nc1cccc(-n2ccccc2=O)c1,2,1.908284493,Nc1cccc(-n2ccccc2=O)c1
1220,0.5732574808164832,0.7107491491897168,0.0207129990696569,0.3091405770578906,0.3844529076357977,0.0235816948864559,0.010944217090271,0.0129009387924007,0.3473638237920222,0.4628308671915379,0.0190403006249754,1.0,0.5828220061871573,0.357247220461372,0.1827685576388846,0.9500500083609392,0.006048062309157,0.4287435780663888,0.0187927659345198,0.0,0.8565211000354067,0.0063445084526332,0.0176992891971833,0.0713359262843766,0.0029014175528941,0.0069812980203296,0.0348394207035444,0.4879538727773016,0.0813936518073352,NC(=O)OCCCc1ccccc1,2,2.208061071,NC(=O)OCCCc1ccccc1
5917,0.5769654142230614,0.5058446587882522,0.0174271066331479,0.3218295982830667,0.2013510263114029,0.0126340903972739,0.0051934781190973,0.0119034857091006,0.3252552612158697,0.3098862954840899,0.0095658209163945,1.0,0.6568006090729647,0.3622825567844095,0.161831950948488,0.9755250160056508,0.0,0.5016806465968391,0.0158114976383326,0.0,0.72302713618154,0.0,0.0111721407005745,,,0.0,0.0347352943650694,0.4883122784718806,0.210294803644715,N#CCCO,3,0.950391984,N#CCCO
11522,0.4422727393401935,0.9354299821533936,0.0104119242265286,0.2659761641665745,0.4078327408124447,0.0235816948864559,0.0096291073747912,0.0117588753081838,0.3418180383210712,0.3922223307154397,0.0776459182479123,1.0,0.4690575440755698,0.3585072576320238,0.1309671509750878,0.95621018145563,0.0055595223406923,0.4166625706695364,0.0094466694204486,0.0302896683678868,0.8566085430480209,0.0,0.0120465624611646,0.044991959838136,0.0024178479607451,0.0,0.0348393268819349,0.4879543295866845,0.0,C=CC(C)(CCC=C(C)CC)OC(C)=O,3,1.447813115,C=CC(C)(CCC=C(C)CC)OC(C)=O
6031,0.5760200105978905,0.9351948028987188,0.0127833092499851,0.2618783066721413,0.2993397642057884,0.0232150364938231,0.0037261386582918,0.0384734649976005,0.3544866048859644,0.3700264062084443,9.134120781371808e-05,1.0,0.5957476591818884,0.3638752034459235,0.1154319996156755,0.9825278244992496,0.0,0.2211575031234274,0.0115982112390222,0.0,0.9951906075440764,0.0155408083777263,0.0195243386186017,,,0.0111071771362334,0.0347680074041274,0.4876978282613025,0.1708196327485125,C[N+]1([O-])CCOCC1,3,1.094499601,C[N+]1([O-])CCOCC1
1931,0.5771388187119857,0.5116239640979914,0.0188364773649517,0.1190883954664627,0.2904098105702824,0.0,0.1356865130398483,0.0116935227170212,0.3250768564545201,0.3228043960858335,9.134120781371808e-05,1.0,0.7475267506214778,0.3641043794746008,0.3227595774796942,0.8490872040952623,0.0,0.5287289866690343,0.0352651712433325,0.0503346741482759,0.7232327402201848,0.0,0.0240657879523545,,,0.0,0.1745105943307349,0.534832082345534,0.2664103270870908,N#CSCCSC#N,1,3.460067532,N#CSCCSC#N
11334,0.4426042435303516,0.7355935471432878,0.0208238484530572,0.2714907808085737,0.3681836285694496,0.0471633897729119,0.0660252647088331,0.0309243522174328,0.3489071412869304,0.4734035455022113,0.0284588517551007,1.0,0.6495281279762353,0.3625233386844693,0.1841796191554196,0.9746728841459495,0.017187312808507,0.411782847464653,0.0188933388408972,0.0,0.8568385005012822,0.0,0.0299815140756869,0.0268512759476997,0.0345428495674741,0.0,0.2040017826806709,0.4878636630406749,0.0,CCOC(=O)C(Cl)C(=O)OCC,1,2.687114088,CCOC(=O)C(Cl)C(=O)OCC
10915,0.3449653970712545,0.7264404763356758,0.0,0.2673264082281334,0.269368765127937,0.0,0.066121779320304,0.01144220062262,0.3473126652411359,0.297898498074705,0.0080257011527572,1.0,0.6057949871804893,0.3595445277368552,0.2946054746408446,0.9607114576867444,0.0,0.6737939139946495,0.0,0.047738617101573,0.5733506399324828,0.0,0.0168001317440163,0.0182557251738753,0.0145070877644708,0.0,0.2040193776287988,0.7893202027537685,0.0,C=C(Cl)C(Cl)CCl,1,2.669851078,C=C(Cl)C(Cl)CCl
8379,0.5732471599736428,0.7295845688355314,0.0170589283239969,0.3475133420249134,0.339655642293069,0.0118621935246749,0.0109626160762273,0.0059087712177403,0.3473602658162276,0.332544825522575,0.0103079165089854,1.0,0.5779876282767465,0.3572099755272163,0.2048834598401712,0.9498788886369376,0.0,0.5264864603084529,0.0154774519135791,0.0492196822288101,0.8556414780521602,0.0115556796277628,0.0114926373404192,0.0912074114891395,0.0190096627068851,0.0060459814369954,0.0348050514397074,0.4880211463325977,0.1097218404565544,CC(=O)c1ccc(N)cc1,1,2.549942486,CC(=O)c1ccc(N)cc1
13060,0.4428665098173843,0.9591642145642268,0.0423484233654664,0.2360457714158272,0.5734464359495713,0.0835218672195356,0.0660258373672607,0.052932484610884,0.3488290476866186,0.4095787470131647,0.1237527452134492,1.0,0.5597018123509394,0.3575793810570076,0.1829152319112085,0.951594017042374,0.0465162688152582,0.4196175943211497,0.0384224421256801,0.1788598616642356,0.8570930799084896,0.1049502958620455,0.0484707872864712,0.3127202714201423,0.2075537705064263,0.0749644561947271,0.2040017920269482,0.4878635274578463,0.0,CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@H](C)C[C@H]2[C@H]3[C@H]([C@@H](O)C[C@@]21C)[C@@]1(C)C=CC(=O)C=C1C[C@H]3Cl,2,2.161422183,CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3C(Cl)CC4=CC(=O)C=CC4(C)C3C(O)CC21C
5985,0.575052020036827,0.7409054749816683,0.0087095944100239,0.1154007639204599,0.2764992474443263,0.0,0.1357576158774948,0.0040623049410237,0.3490470701003664,0.4115893565022034,9.134120781371808e-05,1.0,0.7602031143040302,0.3602019484069336,0.2448256971452762,0.848050349386236,0.0,0.4902494942982969,0.0180456529157163,0.0809072029717376,0.8556795483335485,0.0103605389184842,0.0190998994520935,0.0182557251738753,,0.0279806577820939,0.1745136252919136,0.4880200228974811,0.1841174381987498,Cn1sccc1=O,1,2.69022248,Cn1sccc1=O
11030,0.5736106686815623,0.7159133880767313,0.0151744888061917,0.2954249015407194,0.3988804520540302,0.0235816948864559,0.0660272636706903,0.0123925489593366,0.3491107271917817,0.4636260838263124,0.0295314241124171,1.0,0.6590524354643752,0.3574488267004108,0.2135125650997941,0.9509301558090428,0.006048062309157,0.4299016974890727,0.0137677125051633,0.0468537340731906,0.8565526483382266,0.0125062767852494,0.0247625625861203,0.0772602848334599,0.0287632497431238,0.0060459814369954,0.20400178387153,0.487954001173656,0.0896482374773158,CC(C)OC(=O)Nc1cccc(Cl)c1,2,1.963308397,CC(C)OC(=O)Nc1cccc(Cl)c1
954,0.4415757807835159,0.7620657191988471,0.0135157069617371,0.2896456347263841,0.404153370285239,0.0237243870493498,0.0660917773980631,0.011754967018168,0.3488949841541134,0.4033830144761092,9.134120781371808e-05,1.0,0.6459937053042618,0.3568949533816174,0.3896160850508417,0.9481901520006898,0.011480731229205,0.535001557459277,0.0122627107990158,0.048677497658882,0.8558238686634916,0.0260880415912947,0.0234253539942458,0.1116953048231285,0.1323839235092896,0.0094468459953054,0.2040106109875434,0.4879715004987504,0.0,O=C1C(Cl)=C(Cl)C(=O)c2ccccc21,2,2.586736529,O=C1C(Cl)=C(Cl)C(=O)c2ccccc21
6904,0.4411027722083243,0.938526106171528,0.0109622122369801,0.0212420887549476,0.4347753144468563,0.0335766908642588,0.1429066422649338,0.020098969839341,0.3472888235298894,0.4285035766929377,0.0666872473541497,0.8834739002539675,0.5948580984133808,0.3585535127492271,0.1481884673386778,0.8269885996187211,0.006668792743928,0.5320712614108487,0.0249959591242973,0.0622072743309023,0.8541085350824036,0.0144937570657892,0.0320189999844475,0.0554854058182344,0.0145070877644708,0.0157079205457417,0.1748346622895329,0.4882527209616132,0.0,C=C(C)C1CCC(C)(OP(=S)(OC)OC)CC1,2,2.745627462,C=C(C)C1CCC(C)(OP(=S)(OC)OC)CC1
7866,0.6057674597564369,0.7311822560210377,0.0110691027138304,0.3422136714355682,0.4367830045388777,0.0,0.0116810308902457,0.0193747825076058,0.3530544720082563,0.3268699177329743,9.134120781371808e-05,1.0,0.527761742575071,0.3566944172457558,0.2133218968271291,0.9473593764965512,0.0,0.518297457918472,0.010042923079686,0.0616637058756298,0.7428553934476129,0.0145902112202397,0.0198046646989581,0.1511418179779746,0.0190096627068851,0.0130272794573251,0.0193487177784868,0.5239096102441937,0.219285905041333,CN(C)/N=N/c1ccc(-c2ccccc2)cc1,1,2.812,CN(C)N=Nc1ccc(-c2ccccc2)cc1
12142,0.5769658684471819,0.7268994240691413,0.0198301629090045,0.2234503351206128,0.3154004750684419,0.0235816948864559,0.209179409754956,0.017655373028696,0.3253475353630507,0.4417828336758085,0.0174308309060331,1.0,0.7659588980118214,0.3622125523804659,0.2502727200571474,0.9736047189467106,0.010716429866214,0.412253768423561,0.0179917745730141,0.0,0.8565196004496248,0.0,0.0233828033496952,0.0277427029091172,0.0145070877644708,0.0,0.5908965417449715,0.4879543428505916,0.1176854275479476,CCOC(=O)C(Br)C#N,1,2.660079081,CCOC(=O)C(Br)C#N
5343,0.5815788310704326,0.7613507573634468,0.0222807260634612,0.3169293054114127,0.4304203722318417,0.0231092936466027,0.0127560208652861,0.0050394769050991,0.347380934285933,0.5134120546364509,9.134120781371808e-05,1.0,0.6203749516363987,0.3556545179436317,0.305770463149249,0.9422450317021496,0.0048868076169572,0.437275198881389,0.0202151541818573,0.0235634225427433,0.9952012345425114,0.0532217777095667,0.024975815944857,0.1859949737139942,0.0768312661215753,0.0206955916030278,0.0349606156574594,0.4852857115347926,0.0791360293744571,O=[N+]([O-])c1cc2c(ccc3ccccc32)o1,1,2.686306384,O=[N+]([O-])c1cc2c(ccc3ccccc32)o1
2595,0.5739352617414151,0.9372837264768528,0.0142876937389892,0.2600113429518306,0.4737627575576498,0.0,0.0078538673440454,0.0346746551438884,0.3538103271285817,0.257365596281617,0.1702450439649781,1.0,0.4514916853813205,0.3604395131100874,0.1029892390200645,0.9659317606459462,0.0,0.6266990812403472,0.0129631292541441,0.149788981906486,0.5899618185892013,0.0422344680538519,0.0198580241941501,0.0596229487473017,0.0072535438822354,0.0157079205457417,0.0174816078820326,0.5356425888719492,0.177995443803056,CC1(C)CC(NC2CC(C)(C)NC(C)(C)C2)CC(C)(C)N1,2,2.135,CC1(C)CC(NC2CC(C)(C)NC(C)(C)C2)CC(C)(C)N1
6335,0.4414170559041683,0.7294938776174964,0.0067578534808685,0.2989192948472534,0.3203385613453064,0.0118621935246749,0.0660252270902242,0.0053620662121454,0.3473831282947258,0.3667343754897295,9.134120781371808e-05,1.0,0.613523275471339,0.3572687968570482,0.3012368186817547,0.9501096188696792,0.0052035572827264,0.5550756046179139,0.0061313553995079,0.024338748829441,0.8556411927086105,0.0051802694592421,0.0113221428482595,0.0612533319278681,0.0145070877644708,0.0069812980203296,0.2040017821940759,0.4880212188014722,0.0,O=C(Cl)c1ccccc1,2,1.741349375,O=C(Cl)c1ccccc1
12687,0.4411006470201035,0.9378607960323252,0.0109622122369801,0.0212426835293294,0.3683718712999875,0.0335766908642588,0.1429065452773261,0.0206073596724051,0.3513570502071282,0.4281747329367531,0.0484803835295788,0.888684972118303,0.6313963184618377,0.3614829778888187,0.1357717498104665,0.8269886285255389,0.006668792743928,0.5322888811903934,0.0249959591242973,0.0622072743309023,0.8540015597960631,0.0,0.0318078586889051,0.0182557251738753,,0.0,0.1748346592768853,0.4882528157100643,0.0,CCCC(C)OP(=S)(OC)OC,1,2.834089356,CCCC(C)OP(=S)(OC)OC
8391,0.5956511312301129,0.941231079551004,0.0321384033729883,0.0315769349262581,0.4741089191027995,0.0325460239323564,0.1359400150782659,0.026067550764533,0.3468164031444198,0.4293128744822681,0.045955066489251,1.0,0.7211067147827331,0.3574604492052847,0.2196595020072602,0.8451215726022366,0.0099489743934044,0.3751108128141973,0.0423124584687774,0.0236892679203112,0.8550568298524894,0.0317100888259794,0.0521728492824885,0.0748534228538246,0.0215683802248714,0.0193745940004756,0.1745520980668247,0.4879704525900592,0.1802598465191122,COc1ccc(S(=O)(=O)Nc2nnc(C(C)(C)C)s2)cc1,2,2.454421954,COc1ccc(S(=O)(=O)Nc2nnc(C(C)(C)C)s2)cc1
12458,0.5746451093009368,0.9354215504637236,0.0012826857222035,0.255593157010839,0.4841192497144715,0.011091493833384,0.0074542490706749,0.0553512342589235,0.3555647057409227,0.3563432601956119,0.1410900987139753,1.0,0.4293264224059144,0.3607615006227421,0.1064531207915278,0.9673395468395491,0.0,0.5229706709700236,0.001163772202367,0.0814948914008186,0.7123338055755868,0.0236254486018528,0.0151803573471322,0.1385285067830079,0.0072535438822354,0.0636669036735577,0.0175580508262164,0.5354396335820668,0.12988274515439,C[N+]1(CCN(C2CCCCC2)C2CCCCC2)CCCCC1,2,2.674996726,C[N+]1(CCN(C2CCCCC2)C2CCCCC2)CCCCC1
3865,0.574105283420997,0.7396048929840754,0.02182149290366,0.2928123888084133,0.3723156142537167,0.0118621935246749,0.0660853738866871,0.0061593388539178,0.3473228541213561,0.3964985239295804,9.134120781371808e-05,1.0,0.7771440570131234,0.3574460749207625,0.2998706687479606,0.9507666743856364,0.0059863973747327,0.5850081197898425,0.0197984949982938,0.024880933399369,0.8556443846425035,0.0161929921688284,0.0294833322423852,0.0832281087273516,0.0349164124699611,0.0052359735152472,0.2040105999855898,0.4880204050034531,0.1911064513488312,NC(=O)Nc1ccc(Cl)c(Cl)c1,2,2.612877061,NC(=O)Nc1ccc(Cl)c(Cl)c1
13037,0.5744844008360321,0.9422871153181755,0.0173637641283477,0.0312204217224918,0.5403611408535971,0.0208265225705754,0.1359188724372908,0.0772837100345891,0.3467968430835673,0.4117769804445097,0.0312369534799633,1.0,0.6168722376246184,0.3566308122553668,0.2040135045692354,0.846393108307031,0.0099489743934044,0.5336270373129128,0.0278515112875127,0.2476554051885131,0.8550262106309704,0.0466891414601171,0.0466597258265869,0.2930867252156751,0.1055262482315027,0.0304951043910097,0.174551630149175,0.487990471713106,0.1311901558859886,CN1CCN(CC/C=C2/c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,1,3.034244882,CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1
8961,0.4423043637268369,0.7078127092388223,0.0104119242265286,0.2272918004011677,0.2677615743295912,0.0235816948864559,0.2091793569644602,0.0186721526948241,0.3490301966068271,0.392058248058495,0.0095658209163945,1.0,0.6583267817980005,0.3626378016624904,0.1936185553275203,0.9753570153648986,0.0,0.4055329221281002,0.0094466694204486,0.0233178474462912,0.8565139623779996,0.0,0.0173865233084092,0.0182557251738753,,0.0,0.5908965414377826,0.4879505871079873,0.0,COC(=O)CCBr,2,2.01860169,COC(=O)CCBr
13294,0.441399217102012,0.7346656341399042,0.0067578534808685,0.261364449832918,0.4001111784610328,0.0118621935246749,0.0101430829150915,0.0059087712177403,0.3472998286325224,0.3120575848998356,0.0504321221210816,1.0,0.4404498856054729,0.3581083178326562,0.1423386076392617,0.9542522645661086,0.0,0.5255655636693581,0.0061313553995079,0.0,0.8556384831473745,0.0181055276248427,0.0056286346162881,0.1233764691197039,0.0599266313583953,0.008550308946055,0.0348050583328116,0.4880211599105402,0.0,CC(=O)/C=C/C1C(C)C=C(C)CC1C,3,1.568,CC(=O)C=CC1C(C)C=C(C)CC1C
3950,0.595980720587854,0.9361523287899892,0.0306102654446841,0.1184584113653922,0.4727093182545624,0.0354438884111308,0.1356451859935836,0.0588150848995825,0.3488786979439343,0.4183157990313809,0.0565567006050583,1.0,0.6738908901788486,0.3602430048304736,0.1678599630461627,0.8493943757668144,0.0,0.4107806489327328,0.036859970187317,0.085352973795941,0.8565815022212561,0.0335088210071293,0.0523461880393348,0.0308713641796917,0.0280128784762777,0.0108276579217164,0.1745016990661854,0.4879124659528855,0.2473289415318819,CCOC(=O)CSc1nc(C(C)(C)C)nn1C(=O)N(C)C,1,3.400587719,CCOC(=O)CSc1nc(C(C)(C)C)nn1C(=O)N(C)C
2165,0.5766559481477749,0.7555436804052987,0.0423405055523664,0.3146401188994104,0.5280307626775136,0.0462296961704186,0.0113047797509415,0.0619021204559028,0.3491382707607861,0.4168868034450183,9.134120781371808e-05,1.0,0.6565903687947164,0.3568686692957789,0.2172265332039634,0.9483044233236604,0.0,0.3763017963528634,0.0384152583466532,0.1646291826758684,0.8558470991631993,0.0478061570484264,0.0598901276776757,0.2064036983774684,0.1076950569736993,0.022413098784014,0.0348246514450475,0.4879629296417833,0.2329649035130704,COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC,2,2.293626559,COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC
891,0.4400362586546891,0.9356386897322146,0.019671806647004,0.2540757991350094,0.3683784843380514,0.0369876821563288,0.0082308358015619,0.0371019922822408,0.3417686050353639,0.2968899224630686,0.0197823962175663,1.0,0.5048191033865701,0.3596989774549588,0.1143505040082547,0.9620181786967926,0.0053748415262029,0.4986117507560142,0.0178480989924749,0.0236892679203112,0.8532399708569605,0.0,0.0179230819556746,,,0.0,0.0347624609889896,0.4882076170391639,0.0,C=CCOCC(CC)(CO)CO,2,1.548300943,C=CCOCC(CC)(CO)CO
715,0.5754066398877928,0.94178881135711,0.0670480413309843,0.0320208809090627,0.6327143614036005,0.1075918622110418,0.1360001480187027,0.0630289510178886,0.3449565404411351,0.4647257900453794,0.0615103368535179,1.0,0.6538088850907616,0.3563740251448805,0.2421882824394431,0.8461016300653083,0.0301293208455348,0.4770462701073537,0.069862251037158,0.1839840939887816,0.8556622533334823,0.0424979114162727,0.0865692720002782,0.6195448306287952,0.1481929478839364,0.0302299071849775,0.1745704944694256,0.4878236837962163,0.0542474227052985,CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)O)c3)C=C2)c2ccccc2S(=O)(=O)O)cc1,2,2.579221626,CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)O)c3)C=C2)c2ccccc2S(=O)(=O)O)cc1
978,0.4394259714372732,0.9351943853117588,0.008008867950672,0.26199791511176,0.3509810808940965,0.0126340903972739,0.0075819607323797,0.0108867060429725,0.3524243456878653,0.2424226820519015,0.0871203979564932,1.0,0.4149321522729426,0.3605032605456835,0.0863440821421613,0.9659089355145752,0.0055595223406923,0.6738001743785279,0.0072663924857671,0.0,0.7121587564020411,0.0,0.0056484935937131,0.0220629595605014,,0.0,0.0347353678711593,0.4883122711042198,0.0,CCC(C)(O)CCCC(C)C,3,1.3838620119999998,CCC(C)(O)CCCC(C)C
12937,0.3438713670316857,0.7099699431053086,0.0,0.0921950486484323,0.238286411496581,0.0,0.640947741509502,0.0089880576765335,0.3524582518222575,0.271872731580191,0.0205244918101572,1.0,0.5734579813760039,0.3590221393310336,0.2055768314945631,0.4913855048721475,0.0,0.606423562232957,0.0,0.0,0.5749324691854482,0.0,0.0116601088621997,0.0129087470659252,,0.0,0.2040115839042415,0.7886573769619332,0.0,CC(C)=C[SiH2]Cl,1,2.780515328,CC(C)=C[SiH2]Cl
5446,0.5771445375591988,0.7117942853537995,0.0224905481106118,0.3633039492590084,0.333360858629716,0.011719501361781,0.0098290536461117,0.0072497633910528,0.3253208432707577,0.3794669491940792,9.134120781371808e-05,1.0,0.653662099173727,0.3581660485669296,0.2552057454956741,0.9547854120106888,0.0,0.3696014373487292,0.0204055243260717,0.0,0.8533481679368711,0.0,0.017545117482092,0.0451049125951579,,0.0,0.0347571463040243,0.4882212076983105,0.2144174126984827,COC=CC=C(C#N)C#N,1,2.8265218310000004,COC=CC=C(C#N)C#N
11529,0.4422704201588885,0.7069586131441573,0.0104119242265286,0.3036448528206671,0.3318543912398896,0.0235816948864559,0.0065248263078677,0.0127756549743119,0.3473368216284626,0.3913881496296068,0.0584224106444807,1.0,0.4827784193909291,0.3613932031062305,0.1098317937321032,0.9703153075005398,0.0,0.4099123816230113,0.0094466694204486,0.0302896683678868,0.856516965465052,0.0,0.012045256857791,0.0173136086378748,,0.0,0.0348392757042571,0.4879543774571225,0.0,CCCCCCOC(C)=O,3,1.158963996,CCCCCCOC(C)=O
9498,0.5747254309117558,0.7518790610088679,0.02549139927552,0.117665092767813,0.4855948846497382,0.0244962839219488,0.1356455846885979,0.0224651935435932,0.3472663928598798,0.3707655745078866,0.0245362710914386,1.0,0.7060960735626745,0.3574235646982079,0.2829858435476738,0.8493047273880293,0.0110650299127928,0.5250256970238178,0.0322156570463892,0.0714788865774005,0.8556535351960373,0.0357150812631811,0.0376387407451181,0.2435065612347295,0.1058771363726667,0.0206955452883926,0.2040017892138811,0.4880121305089514,0.1131854259582973,N=C(O)CC1Sc2ccccc2N(c2cccc(Cl)c2)C1=O,3,1.647137714,N=C(O)CC1Sc2ccccc2N(c2cccc(Cl)c2)C1=O
4009,0.4414377058316794,0.9367291368957432,0.0184207921772006,0.2515014298340834,0.5211295977037189,0.0362157852837298,0.0114424957831104,0.0167329018434002,0.3490758066655719,0.3666062467305353,0.1519575647313776,1.0,0.467973991859375,0.3569163851314976,0.149222047101244,0.94835456932273,0.0,0.3825864479926359,0.0167130619062157,0.1322966214058372,0.8556561190048154,0.0422522246226474,0.0186462378949498,0.220019163531166,0.1298698159278837,0.0210623418755736,0.034808505053388,0.4880052274493794,0.0,CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)C1CCC(=O)CC21,2,2.571183402,CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)C1CCC(=O)CC21
12877,0.44225194921762,0.7069455370200157,0.0147667214315406,0.3323545522924074,0.204328640270571,0.0244962839219488,0.0053289555922415,0.0112589689847476,0.3472448454013676,0.3928920296580646,0.0197823962175663,1.0,0.5593394369276623,0.3624045279040748,0.1303713858964276,0.9748963137246416,0.0059250464290919,0.580236525599334,0.013397747885275,0.0280895348853616,0.8556534378481857,0.0,0.0110080547151215,0.0129087470659252,,0.0,0.0348385173973614,0.4879531147710584,0.0,CCC(=O)O,2,1.4547217630000002,CCC(=O)O
3279,0.5763593579188202,0.7204750624706884,0.0149686256655911,0.3583560067679479,0.4368544845990502,0.0,0.0119816646889812,0.0101390340728975,0.3523226474071715,0.3539089131375018,0.0205244918101572,1.0,0.5331268230072321,0.3561769863094048,0.2370202992300973,0.9448612941687712,0.0,0.5085398956379334,0.0135809342504624,0.0497904852353766,0.7198014779649283,0.0207855129896807,0.0204316135344067,0.1246781428354114,0.0345428495674741,0.010122882129478,0.0177154084164059,0.5351865929278339,0.2262277566144718,CC#Cc1cc(C)nc(Nc2ccccc2)n1,3,1.473786615,CC#Cc1cc(C)nc(Nc2ccccc2)n1
1084,0.4422891298888864,0.7121898505676487,0.0184207921772006,0.2981370364038128,0.371413791999727,0.0362157852837298,0.0660272156302916,0.0179377671254238,0.3473416117028763,0.458176452997251,9.134120781371808e-05,1.0,0.6625478171066529,0.3574603566619834,0.2675149552387199,0.95090417594659,0.0059250464290919,0.3934531207510635,0.0167130619062157,0.0219728006738215,0.8556745096034148,0.0125062767852494,0.0237411127506494,0.0925898439424116,0.011514283189158,0.0060459814369954,0.2040017831565095,0.4879370585705515,0.0,O=C(O)COc1ccc(Cl)cc1,2,2.341478749,O=C(O)COc1ccc(Cl)cc1
1663,0.5736087122149252,0.7283740304568236,0.0195292860112037,0.3554444183548954,0.3859479127126928,0.0244962839219488,0.0107062610719399,0.0111961671869409,0.3470594423943069,0.3604187353246434,0.0103079165089854,1.0,0.59696262034516,0.3574361101484198,0.2098454490435748,0.9509706518760328,0.0,0.556796555708705,0.0177187909699897,0.0492619119268194,0.8556465906241206,0.0125062767852494,0.018252935524315,0.0875427469283028,0.0305022958324329,0.0060459814369954,0.0348063913613269,0.4880122819455871,0.0960845365395144,C=C(C)C(=O)Nc1ccc(O)cc1,2,2.203148091,C=C(C)C(=O)Nc1ccc(O)cc1
7121,0.9965234413937728,0.9361514594499464,0.0012826857222035,0.2754217960164242,0.4904638874039991,0.032587057488373,0.0119099004131452,0.0258805895575799,0.3524231230960263,0.4640746255334036,0.0186794855553118,1.0,0.5566600735976598,0.3565875760766925,0.2084986626845614,0.9468233838100134,0.0116527067245972,0.531173804939193,0.001163772202367,0.0286317194552897,0.9966171587406216,0.0130729454240012,0.0234690413482033,0.22600832512725,0.0391923478606474,0.0130272794573251,0.0608763299654487,0.41318852786833,0.0541530598750298,CN(C)CCC=C(c1ccccc1)c1ccc(C(F)(F)F)cc1,2,2.504294118,CN(C)CCC=C(c1ccccc1)c1ccc(C(F)(F)F)cc1
6703,0.5772648779196745,0.7753382510407384,0.0392406817237079,0.3224585398894047,0.4389021580039741,0.0244962839219488,0.0077692662811353,0.0301476364464989,0.3472100750956892,0.4723263093705604,0.0097486974477096,1.0,0.7307757201635691,0.3598604928317371,0.2292211022038784,0.9633702602590178,0.0170906519817845,0.4728971718338783,0.0356028088575995,0.0616637058756298,0.856071545470511,0.0457941026522391,0.0512440204215023,0.0500753036137326,0.0599266313583953,0.0131150648603252,0.0348489968149604,0.487899930169862,0.312328971923419,Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O,2,2.422704717,Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O
7534,0.5758870158408678,0.7218866796334531,0.0192600803658029,0.2691111744078861,0.3207102610655415,0.0,0.1358647733615653,0.0101390340728975,0.3488613821119137,0.4188976042924067,0.0103079165089854,1.0,0.7659588980118214,0.3596247918119536,0.2464687409053629,0.8452855690859232,0.0,0.5361169202367931,0.0290009159318259,0.0514484341479737,0.8556605123103701,0.0179449798006093,0.0246598668630297,0.0268512759476997,0.0217606316467063,0.0039269801364354,0.174512156461793,0.4880199712526614,0.2729082055064863,Cc1cc(=O)[nH]c(=S)[nH]1,2,1.976756414,Cc1cc(=O)[nH]c(=S)[nH]1
4908,0.5742174391999371,0.9359773178856782,0.0643361903442269,0.0229815216852913,0.4589871775452383,0.0876667359083184,0.1358702649926191,0.0883429544216011,0.3490652608622304,0.4601046103390489,9.134120781371808e-05,1.0,0.690757638523033,0.366691952484915,0.1342540082546233,0.8656700936515417,0.0204036618028303,0.5851067802621336,0.0583717964835401,0.0,0.8556471836393017,0.0,0.0682818079588647,0.0307023477131375,,0.0,0.1650665737242619,0.4879936022179572,0.1242598142916487,O=C(NC[P+](CO)(CO)CO)NC[P+](CO)(CO)CO,1,3.134900134,O=C(NC[P+](CO)(CO)CO)NC[P+](CO)(CO)CO
13091,0.5741228506219038,0.7482649184037483,0.0379817494408044,0.2646749653178415,0.537764232151797,0.0599401723330797,0.0109797408520458,0.0593271996450157,0.3472194788946449,0.4231854235851628,0.1130324126508627,1.0,0.5751503707718338,0.3572466405422353,0.1717333876984606,0.9500473364765984,0.0239161789158849,0.4114405889174851,0.0344605879923133,0.0264315859727644,0.8566577202593749,0.0599185478891429,0.043766449350174,0.2816813745226461,0.1490864098397838,0.0685695555452883,0.0348633496808462,0.4878636102391832,0.0890218595121542,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21,3,1.619633774,CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(C(=O)O)CC2CCCC21
9657,0.5736090957097748,0.9352094907030636,0.0224826302975118,0.2731986917705196,0.4478121420322911,0.047020697610018,0.0107109619475471,0.0186882410850374,0.3417643072751571,0.4654058014346274,0.0290638767060961,1.0,0.6111633990751194,0.3574375166128136,0.2046874030406454,0.950863433107774,0.0117922654643389,0.4187018362909747,0.0203983405470447,0.0892110561910634,0.856686808044966,0.0514704013165773,0.0325631793479098,0.0855568423287235,0.0456588129002588,0.0191901754672374,0.0348454748853448,0.4879216441354428,0.0680979396566338,C=CCNC(=O)Oc1cccc2c1OC(C)(C)O2,1,2.822631777,C=CCNC(=O)Oc1cccc2c1OC(C)(C)O2
10897,0.4414212265023576,0.729591368339099,0.0104119242265286,0.3475095843303045,0.3569589889387621,0.0235816948864559,0.0109603427385835,0.0130959591914805,0.3473550055824275,0.3461568671672376,0.0103079165089854,1.0,0.5286706772879272,0.3572235063895131,0.2036746680575554,0.9498694364997898,0.0,0.3751034021903844,0.0094466694204486,0.024338748829441,0.8556553255378353,0.0094099417609976,0.0119396116324662,0.0912074114891395,0.0190096627068851,0.0060459814369954,0.0348069321918608,0.4880095228358532,0.0,COc1ccc(C(C)=O)cc1,2,1.941074978,COc1ccc(C(C)=O)cc1
3294,0.439593675856313,0.7399247013551876,0.016017735901344,0.3025970937622291,0.3991267845129463,0.0252681807945478,0.010976477435438,0.0103867997195363,0.3526356385048596,0.3634794242988004,0.0576803150518898,1.0,0.4861511203933007,0.3572181983546696,0.1514307683149456,0.9498221256109626,0.0,0.6215194813896348,0.0145327849715342,0.0265388823119662,0.7123962847584786,0.0161929921688284,0.0117140063284943,0.1137317763886171,0.0239506741958061,0.0052359735152472,0.0347446782524309,0.4882608159780651,0.0,CCCCCCc1ccc(O)cc1O,2,2.548051993,CCCCCCc1ccc(O)cc1O
8110,0.574136964096225,0.9350006697475916,0.0012826857222035,0.2695535345587654,0.4807834563947746,0.0,0.0126448997524026,0.0187562033816465,0.3532095803692724,0.3271312337333757,0.0403984233512249,1.0,0.4371958740091484,0.3558740670628032,0.1855266924257749,0.9433363296387344,0.0,0.4994941182936564,0.001163772202367,0.0809527068308906,0.7118208237692372,0.0220989586662641,0.0070561954375277,0.1655510695548829,0.0345428495674741,0.0112819549522427,0.0175112830190523,0.5355624502334616,0.0603726258094391,CN(CC=CC#CC(C)(C)C)Cc1cccc2ccccc12,2,1.862486187,CN(CC=CC#CC(C)(C)C)Cc1cccc2ccccc12
12636,0.6057667840250771,0.7122210607099093,0.0110691027138304,0.3540915091689632,0.371413791999727,0.0,0.0109567631102814,0.0193747825076058,0.3529466513999671,0.3183861715254164,0.0103079165089854,1.0,0.5409805659698111,0.3572097598015902,0.1707010477021986,0.9499028108830868,0.0,0.5182701456363791,0.010042923079686,0.0616637058756298,0.7428538803153909,0.0125062767852494,0.0197500915549917,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.0193486478141629,0.5239096125764272,0.3097990003912542,Cc1ccc(N=NN(C)C)cc1,1,2.616186921,Cc1ccc(N=NN(C)C)cc1
8063,0.4422951113062561,0.7125739491328013,0.0140659949721886,0.3309418352968797,0.3990781307716569,0.0353011962482369,0.0109107338032965,0.013284044807376,0.3490252271685937,0.3905678275924988,0.0295314241124171,1.0,0.5357348881478681,0.3572639207948598,0.1834415996734432,0.9500924122138796,0.0,0.3750867067658813,0.0127619834413893,0.0280895348853616,0.8565354487437262,0.0103605389184842,0.0186060916724474,0.1057140762189387,0.011514283189158,0.0060459814369954,0.0348413821555036,0.4879386883587314,0.0,CCC(=O)OCc1ccc(OC)cc1,2,1.7658720769999998,CCC(=O)OCc1ccc(OC)cc1
8880,0.3445585733296932,0.7069823357375806,0.0,0.2989450858576895,0.204328640270571,0.0,0.0660276753701047,6.257541731269304e-05,0.3416182798700747,0.2796455926974644,9.134120781371808e-05,1.0,0.5303441805156587,0.3585967661441241,0.2220885586157631,0.956368199022486,0.0,0.6528480751900427,0.0,0.0220150303718308,0.5733685825698654,0.0,0.0055040273575607,0.0129087470659252,,0.0,0.2040017803702936,0.7878905153573363,0.0,C=CC(=C)Cl,1,2.399350097,C=CC(=C)Cl
6967,0.5745131101569807,0.9424426065156418,0.0048932084958134,0.0251895911132988,0.5585263624179683,0.0,0.1359508606593683,6.257541731269304e-05,0.6191863667537287,0.3402078293325578,9.134120781371808e-05,0.895415742918894,0.5002704856657809,0.35746751050497,0.2644697957692318,0.8655821970528089,0.0150145788045477,0.5143423217698244,0.0128445969001993,0.1160303674643233,0.7120548691662849,0.0238192737689412,0.0229828263216362,0.4140195814369418,0.0478555426687399,0.0349064901016483,0.1650850841224595,0.5356037793917123,0.0403216785623939,c1ccc(P(N=P(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccccc2)cc1,3,1.852582584,c1ccc(P(N=P(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccccc2)cc1
5435,0.4411843413574945,0.7265336033035885,0.0292325659652803,0.2681023371478963,0.5445276624847665,0.0937560108942482,0.0074378016512317,0.1048897863358744,0.6457363636390409,0.3148778471082782,0.1119149080855002,1.0,0.5157573930311546,0.3607882817178625,0.1278507483885523,0.9672817362774594,0.0,0.4942738254408005,0.0265225121675257,0.0,0.8544365007818161,0.0207210778369684,0.0538269976603873,0.1990175219329673,0.0170951734572577,0.036275888621973,0.0348212845285411,0.4881875600010832,0.0,C1CCC2OCCOCCOCCOC3CCCCC3OCCOCCOCCOC2C1,1,3.788270213,C1CCC2OCCOCCOCCOC3CCCCC3OCCOCCOCCOC2C1
4617,0.574047295360695,0.7287775385194251,0.0116946099487321,0.2906388441913133,0.5387075044532786,0.0235816948864559,0.0660649820918725,0.037895662698422,0.3491014590994395,0.3982514598860238,0.1334761527205368,1.0,0.5263809619622977,0.3572285454694461,0.147291937047771,0.9499923295355532,0.0,0.4106168782919915,0.0106104416228156,0.1335915457694328,0.8565196229595847,0.0094099417609976,0.0312299243047165,0.1505458889060848,0.0140064392381388,0.0060459814369954,0.2040105847379515,0.4879540245476654,0.0442782239668866,CCCCCCCCCCCCCCOC(=O)Cc1ccc(N(CCCl)CCCl)cc1,0,4.011681664,CCCCCCCCCCCCCCOC(=O)Cc1ccc(N(CCCl)CCCl)cc1
9792,0.5763909219238947,0.936151751477752,0.0232150280092638,0.1150991740401993,0.4386297279990443,0.0,0.1357578590307274,0.0145601802130814,0.3490164743493167,0.4389893532569224,0.0678968903530615,1.0,0.6385344683465705,0.3589622580843314,0.1895974061900336,0.8480029330964581,0.0,0.5321636036358837,0.0312063360931017,0.0450256021597424,0.8556877749783987,0.0448851499111696,0.0330658059337986,,0.108417631455319,0.0281210929975598,0.1745136296762025,0.488019860029818,0.2254541520868212,CC(C)c1s[nH]c2nc(C(C)(C)C)nc(=O)c1-2,3,1.400244101,CC(C)c1s[nH]c2nc(C(C)(C)C)nc(=O)c1-2
7926,0.5956304217538724,0.93785993541879,0.0175142025772481,0.0157230477820986,0.4340360806709199,0.0223844605761725,0.1437071668500255,0.0300523975116769,0.3516082495799861,0.37604772138801,0.0354168654140127,0.8992849165853959,0.796373168336577,0.3637467136495178,0.2318113416739425,0.8234996749235354,0.0056513233957859,0.5302532808709306,0.0592589931933693,0.0,0.8535574315865313,0.0176865462444915,0.059292688391414,0.0197163166511057,0.0072535438822354,0.0257489022073329,0.1749170626923541,0.4882728974052553,0.1483495681745591,CCOP(=S)(OCC)SCc1nnc(SC)s1,1,3.115,CCOP(=S)(OCC)SCc1nnc(SC)s1
6176,0.5756345710256954,0.7749432940073341,0.0129337476988855,0.2854760013994202,0.5116149917332368,0.0118621935246749,0.0661779027370644,0.0119331957778843,0.3491413972668143,0.4062532951990894,9.134120781371808e-05,1.0,0.6663783364325703,0.3559421443627385,0.4182849765342355,0.9437172159006672,0.0,0.5233090780178081,0.0117347030405344,0.0235634225427433,0.8556573237390309,0.0954384921915809,0.044232585645946,0.2271851776970606,0.3525412768762647,0.0309233123951564,0.2040282094598267,0.4880207083295793,0.110679950051221,O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2-c2nc3cccc4cccc(c43)n21,3,1.814786233,O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C2=Nc3cccc4cccc(c34)N12
3787,0.5770222859522265,0.7491664428060073,0.0409984362319127,0.330711224613856,0.5377373977876541,0.058740198971799,0.0113997324879262,0.030547691436701,0.3253588876905997,0.4408959055938263,9.134120781371808e-05,1.0,0.6393017418425133,0.3570130180325826,0.2668899127421458,0.9488468336960184,0.0059250464290919,0.3710136884678169,0.0371976078015839,0.024338748829441,0.8565913408066274,0.030131019597966,0.0514181857550859,0.2860290564617157,0.1121908309492069,0.0157195517361883,0.0348480406365641,0.4879176564352427,0.1217651065961177,COC=C(C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1,3,1.730668171,COC=C(C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1
160,0.9961824691784942,0.957051889749954,0.0,0.2381203222506257,0.2971241360767507,0.032587057488373,0.0663046243078973,0.0101399210346313,0.3522903059842364,0.481652873397753,0.0148012218569907,1.0,0.6084031161797225,0.3640115000365856,0.4726192058893562,0.9816003424995484,0.0098949214571105,0.6849208668259184,0.0,0.0,0.9959790365359076,0.0,0.0330186565877417,,,0.0,0.2040224748108071,0.4131649617752903,0.0,FC(F)(Cl)C(F)(Cl)Cl,3,1.272668219,FC(F)(Cl)C(F)(Cl)Cl
6098,0.4422710348938858,0.7069604274367038,0.0104119242265286,0.3001642010202848,0.3928925176885941,0.0235816948864559,0.0084826710538447,0.0127756549743119,0.3417622443256319,0.391452357861663,0.0766292744690516,1.0,0.4653488765389402,0.3595032481873814,0.1188102230335739,0.9610843475143876,0.0,0.4099083442893432,0.0094466694204486,0.0302896683678868,0.8565173416195963,0.0,0.0120628724285023,0.0216902242222355,,0.0,0.0348392952630365,0.4879543196700213,0.0,C=CCCCCCCCCOC(C)=O,3,1.422274591,C=CCCCCCCCCOC(C)=O
823,0.577552651075006,0.7721177785681086,0.0501553870820879,0.3183757994840167,0.4463772271513775,0.0379022711918217,0.0037713828806005,0.0494357444266353,0.3489023969686107,0.4837534290542893,0.0290634099275015,1.0,0.6975044420971118,0.3639318566028926,0.1735363376602761,0.982936675664674,0.0366163595329749,0.4811944095768364,0.0455056482462599,0.0,0.8561454203853723,0.0166750357136659,0.0566765817916568,0.0776130076841752,0.0217606316467063,0.0024334605870882,0.0348356670525039,0.4879700490942458,0.2278552045654603,O=c1n(CCO)c(=O)n(CCO)c(=O)n1CCO,3,1.612549511,O=c1n(CCO)c(=O)n(CCO)c(=O)n1CCO
2259,0.5751760645007054,0.7572010465834144,0.0153486806943922,0.2904686263868344,0.4350537862701314,0.0355504021401366,0.0112091665978352,0.0265788392909215,0.3489958361797007,0.4238121572594681,0.039656327758634,1.0,0.5687860323881437,0.3569951899564083,0.1637635427414873,0.9488616271180976,0.0059970441622643,0.4077224069226228,0.0139257556437563,0.0,0.8565434016433731,0.0154168328399009,0.0253258520057285,0.0690766102400288,0.0688376228619024,0.0052359735152472,0.0348435645640163,0.4877028256343119,0.0796978991776886,COC(=O)[C@H](C)N(OC)c1c(C)cccc1C,2,2.622479477,COC(=O)C(C)N(OC)c1c(C)cccc1C
11505,0.4423053901065754,0.7078164132416399,0.0104119242265286,0.2999536659903485,0.3930560110561135,0.0235816948864559,0.0084854175001392,0.013284044807376,0.3417709546240344,0.3896171369755206,0.0758871788764607,1.0,0.4653488765389402,0.3595032381043281,0.1188102230335739,0.9610842937855348,0.0,0.4054717652428293,0.0094466694204486,0.0280895348853616,0.8565145893895555,0.0,0.0118535798054925,0.0280140018283259,,0.0,0.0348406128092353,0.4879504768096245,0.0,C=CCCCCCCCCC(=O)OC,2,2.103376877,C=CCCCCCCCCC(=O)OC
12504,0.4429321225953839,0.7102745540627119,0.0171697777073972,0.292199745310029,0.3147856853805497,0.0354438884111308,0.0660639253297917,0.0240191532883303,0.3488660073149303,0.4300919546445264,9.134120781371808e-05,1.0,0.7599061612266769,0.363844951094887,0.2993823380365962,0.9809723845775205,0.0118500928581839,0.4791991388861276,0.0155780248199565,0.0,0.8573302657842288,0.0,0.0290811802094535,0.0298114743736508,0.0072535438822354,0.0,0.204010568155268,0.4879425796477474,0.0,O=C(CCl)OC(=O)CCl,1,2.989904724,O=C(CCl)OC(=O)CCl
1408,0.6027215634130323,0.9414194597553668,0.0866485876600882,0.032019128544538,0.5985492933867017,0.1020832884803444,0.1359583498539769,0.0417723754361209,0.3449566406779973,0.4611558572813076,0.0242877908117103,1.0,0.7278916440708323,0.3559553289222388,0.2896350324782562,0.8461006912876418,0.0437030926529366,0.5346779926423327,0.0846356926060953,0.1185924390004144,0.8553482042421143,0.0589586631095549,0.0931994942868183,0.4321434751215499,0.2498128075790907,0.0250879151659197,0.1745610933806725,0.4878236837961879,0.1230922678468344,O=S(=O)(O)c1ccc(N=Nc2cc(CO)c(O)c(N=Nc3ccc(S(=O)(=O)O)c4ccccc34)c2O)c2ccccc12,2,2.143261771,O=S(=O)(O)c1ccc(N=Nc2cc(CO)c(O)c(N=Nc3ccc(S(=O)(=O)O)c4ccccc34)c2O)c2ccccc12
11049,0.5765395889606426,0.4779311584761416,0.0129020764464854,0.6912724102995583,0.0971598494714073,0.0128832962891735,0.0003111936827572,0.0121171461909926,0.3382445661492917,0.2815987265182487,9.134120781371808e-05,1.0,0.6984989806290254,0.3667291751299748,0.1275657790300818,0.9978065576497248,0.0,0.6510702228782268,0.0117059679244266,0.0293875013972712,0.727116716539579,0.0,0.0110001057902603,,,0.0,0.0347619196766338,0.4876997438575801,0.3558884023125395,C=NO,0,3.176486769,C=NO
9464,0.5748560725706777,0.9412582614486702,0.0220629862032106,0.0317908788804226,0.4170379752888028,0.0325460239323564,0.1359127506013943,0.0212127411412374,0.3417578197973194,0.4527401525134568,0.0073150520623366,1.0,0.7068780773490667,0.357259200244754,0.2650896483186497,0.8463990646330167,0.0099489743934044,0.4035850962619484,0.023027603670911,0.0,0.855063013929284,0.0571973495094379,0.0324609271927777,0.0928106571013377,0.0345428495674741,0.0415041006689608,0.1745499565688069,0.4879720351838025,0.0844609949656179,C=CCOC1=NS(=O)(=O)c2ccccc21,2,2.041301266,C=CCOC1=NS(=O)(=O)c2ccccc21
3543,0.4432844035649896,0.9368176195449596,0.0416476969061145,0.2605407907256051,0.4787890781684614,0.0943267795458238,0.007006996804901,0.0498981139791817,0.3471488644690191,0.4566233479355947,0.0681714385393314,1.0,0.573936469245922,0.3609156730060723,0.1626791448094726,0.967579843372297,0.0420061381334511,0.4093874155789371,0.0377866776817944,0.0302896683678868,0.8575270318480082,0.0,0.0488904982278841,0.0814440920257932,0.0251270130779243,0.0,0.0348955836513242,0.4878617543976339,0.0,CCOC(=O)CC(CC(=O)OCC)(OC(C)=O)C(=O)OCC,3,1.629836843,CCOC(=O)CC(CC(=O)OCC)(OC(C)=O)C(=O)OCC
6815,0.5741460936280796,0.7542447158505821,0.0080405392030721,0.2835097190078962,0.4078690335364374,0.0118621935246749,0.0114241756949197,0.0181116866572935,0.3491509239445577,0.3582494210488625,0.0177389859711087,1.0,0.5459159918049229,0.3568673836916448,0.2353177474402729,0.9482049260602968,0.0,0.5004902656655827,0.0072951276018749,0.0308318529378149,0.8556525782907278,0.0521348808947396,0.0130453132013046,0.1640641138242015,0.088255949006193,0.0215554207126676,0.0348051320679877,0.4880208305159594,0.0957707283617524,CN1C(=O)C2C=CC1c1ccccc12,2,2.361366906,CN1C(=O)C2C=CC1c1ccccc12
4989,0.5888002944054305,0.942190657756836,0.1395277024485836,0.03201780462168,0.648509524115588,0.1520864216263953,0.136041696221368,0.0757496079970466,0.3449565404409894,0.4762362990180762,0.0145387629168595,1.0,0.7740190235885803,0.356687325295134,0.2981500565521073,0.8460924731609635,0.0937381752786929,0.5395911572028138,0.1386325676622186,0.0497618667987381,0.8565865908841264,0.0738656171575317,0.1472778241425425,0.5028233234772703,0.3236077444856279,0.0290148953023551,0.1745798989538255,0.4878236837825029,0.1320754400075428,Nc1cc(S(=O)(=O)O)cc2c1C(=O)/C(=N/Nc1ccc(-c3ccc(N/N=C4/C(=O)c5c(N)cc(S(=O)(=O)O)cc5C=C4S(=O)(=O)O)cc3)cc1)C(S(=O)(=O)O)=C2,3,1.984270362,Nc1cc(S(=O)(=O)O)cc2c1C(=O)C(=NNc1ccc(-c3ccc(NN=C4C(=O)c5c(N)cc(S(=O)(=O)O)cc5C=C4S(=O)(=O)O)cc3)cc1)C(S(=O)(=O)O)=C2
602,0.5735982158599124,0.7055941134504604,0.004762564579663,0.2745546421022166,0.3204701572930655,0.0,0.0072402935001718,0.0127861782699873,0.3526854176191277,0.2223663850292421,0.0578631915832049,1.0,0.430517944538309,0.3607346397371322,0.0948066314786887,0.9671869751948668,0.0,0.6498217659408483,0.0043210430847147,0.0264315859727644,0.5704796576746965,0.0125062767852494,0.0065850984346715,0.0669622951843079,0.0048356959214902,0.0128254634190825,0.017459187660362,0.535692037051082,0.1377247227341691,CCC1CCC(C)NC1,2,2.372199181,CCC1CCC(C)NC1
12422,0.9965233159121276,0.936151957929842,0.0284328668421781,0.2758487005388128,0.438659879948006,0.0447678512127941,0.0660272470450076,0.015115935560684,0.3472811695356807,0.5031707814611233,0.009205005846731,1.0,0.8996585501235268,0.3573381803582805,0.3515475930629414,0.9505915120716316,0.0224437502141896,0.525226216825164,0.025796950485803,0.0485116829857878,0.9966659299582644,0.0459129821311897,0.054561276579206,0.0703616016236294,0.071686106072974,0.0141305353580117,0.2040017855722564,0.4131884088538174,0.2259402338832948,O=[N+]([O-])c1cc(Cl)cc2[nH]c(C(F)(F)F)nc12,0,4.9801473,O=[N+]([O-])c1cc(Cl)cc2[nH]c(C(F)(F)F)nc12
4889,0.5747597587017996,0.7622533864326265,0.0268532631287238,0.3185757980468255,0.4192049466034799,0.0,0.0123572719515145,0.0051008047451051,0.3544954729058977,0.3668726726531958,9.134120781371808e-05,1.0,0.5453047317020261,0.3560758616257229,0.2406801592922514,0.9443472739343364,0.0,0.5608595612938891,0.024363786569925,0.1451571629828444,0.6135054223375102,0.0605973572678719,0.0187187023955751,0.1973034046818132,0.0962106536458378,0.0261798675762362,0.0175705323160833,0.5354122999448415,0.2348965431222975,Nc1ccc2[nH]c3ccc(N)cc3c2c1,2,2.280056846,Nc1ccc2[nH]c3ccc(N)cc3c2c1
8087,0.5742586286919396,0.7487178697274297,0.0160810784061442,0.2764992659126168,0.4943812031392967,0.0237243870493498,0.01122191136863,0.0417600145740157,0.3488962039457797,0.3668000824336418,0.065853480106604,1.0,0.5498336482438231,0.3570257675853616,0.1837977938134231,0.9489794511856664,0.0,0.5002771422498902,0.0145902552037499,0.0831528403134158,0.8558298948399667,0.0417476125990678,0.0268946734059484,0.2827105024779311,0.078793035532882,0.041568299552848,0.0348149045466773,0.4879708641023359,0.1225322576092281,O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1,2,2.041410757,O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1
3587,0.442565787363685,0.7308085715695197,0.0295334428630812,0.3461321347822443,0.3725370403976996,0.0489925678438977,0.0111089142103228,0.0224553625521826,0.3468504999114164,0.4284346074065161,9.134120781371808e-05,1.0,0.5964067070658906,0.3570897597816921,0.2699071354869434,0.949227913887116,0.0118500928581839,0.5844172982530083,0.02679549577055,0.0,0.8558364246177149,0.0084593446035109,0.0226842086366776,0.1109708116364688,0.0349164124699611,0.0060459814369954,0.0348563221179556,0.4878636936709607,0.0,O=C(O)c1ccc(C(=O)O)cc1,3,1.32780226,O=C(O)c1ccc(C(=O)O)cc1
315,0.5893307522943869,0.7082068916882985,0.04364298580732,0.3046866926800433,0.3656878562313235,0.0237243870493498,0.0064789908822927,0.0120055346543455,0.3488289475206674,0.3453606494450867,0.0379892600421372,1.0,0.6504507444933588,0.3614114741250289,0.1282055047103861,0.9703104593791748,0.0,0.5552218874892844,0.0395969899965876,0.0561790697707233,0.8558159005911613,0.0,0.0349840390013279,0.0466574788514509,0.0029014175528941,0.0,0.0348148526910852,0.4879708683999693,0.3689999108573999,NNC(=O)CCCCC(=O)NN,2,1.801567532,NNC(=O)CCCCC(=O)NN
1381,0.9956570429989304,0.9412097521963014,0.0493992359310358,0.0315894011005309,0.5266371646938037,0.0669900713149367,0.1359125556685007,0.0482674559935386,0.3467840178363096,0.4783732979363831,0.0179166861781439,1.0,0.8528470307784707,0.3572406590353754,0.278772187688144,0.8464660138011538,0.0268958240810431,0.4097871026173982,0.0478296007614805,0.0265388823119662,0.9951950033063212,0.0596064478809713,0.0842634638801481,0.1238968363027587,0.1105955061134245,0.0195816732090593,0.2040017921093331,0.4132593855957921,0.2339212625742558,CCOc1nc(F)cc2nc(S(=O)(=O)Nc3c(Cl)cccc3C(=O)OC)nn12,3,1.758222325,CCOc1nc(F)cc2nc(S(=O)(=O)Nc3c(Cl)cccc3C(=O)OC)nn12
12547,0.5911439572592656,0.7051498541332886,0.0165878184445456,0.3363158763073806,0.2933363230902311,0.011719501361781,0.0039097478566463,0.0257332764311133,0.3418360415341149,0.3156903478360712,0.0103079165089854,1.0,0.6459937053042618,0.3637046714988182,0.1166336614016986,0.9817905783094988,0.0,0.5122008716286869,0.0150500170614751,0.0597353566207408,0.8586061690655266,0.0,0.0248707548425497,,,0.0,0.0349007592307333,0.4858764159989605,0.3072142396521741,CCN(COC)N=O,2,2.339988502,CCN(COC)N=O
11994,0.5736035096917458,0.7462619898579936,0.1271482016666996,0.2578732008181013,0.6056254551946386,0.2228406819734661,0.0095840795793152,0.2048828389004973,0.3524454338913754,0.3982862866027557,0.1820799315008232,1.0,0.6093905278130971,0.3585263569817639,0.157079194845787,0.9562676351310824,0.1352198729697585,0.5175462258821375,0.115360715504391,0.0,0.8545546052285461,0.0692435399898003,0.1170428556345116,0.1665229874654148,0.513586199343887,0.0240819159124397,0.0349102918813207,0.4881005697907656,0.029304420458807,CC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1NC1C=C(CO)C(O)C(O)C1O,3,1.809925476,CC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1NC1C=C(CO)C(O)C(O)C1O
6004,0.4416516349190669,0.7641014522733675,0.0199687246382549,0.3168438308679444,0.4688054793392875,0.0354247838441305,0.0118804766843542,0.0110708833688522,0.3491561374367142,0.3911387453466644,0.0197823962175663,1.0,0.5206735650071861,0.3565898967727681,0.251413650943352,0.9467900877459948,0.0,0.3690780042205958,0.0181174907059858,0.075991706257546,0.8558830384818863,0.0578666510113263,0.0186852512300946,0.2600588446431081,0.1264547026104733,0.025208469004026,0.0348184030792331,0.4879680557328939,0.0,CCc1oc2ccccc2c1C(=O)c1ccc(O)cc1,3,1.425321216,CCc1oc2ccccc2c1C(=O)c1ccc(O)cc1
3756,0.1421101619094287,0.7201569129323875,0.0,0.3217339050218322,0.4144417408629752,0.0,0.0116447265579595,6.257541731269304e-05,0.354520296571282,0.2965028339855586,0.029998971518738,1.0,0.3893901712940543,0.3567830626516346,0.201767165340823,0.9477799055625494,0.0,0.5763130242417839,0.0,0.0,0.5812114336660756,0.0225375006214616,0.0,0.1716228471263223,0.0345428495674741,0.0122172715355769,0.0028800556552001,0.7850716711725307,0.0,Cc1cc(C)cc(Cc2ccccc2)c1,2,1.924990074,Cc1cc(C)cc(Cc2ccccc2)c1
10030,0.5760197892498804,0.9380249619347868,0.0338130208436429,0.2620698443519168,0.4282600817198327,0.0379022711918217,0.0110175231885955,0.027598080768461,0.352637270242944,0.4149785248088282,0.0279555612722805,1.0,0.6510172188898388,0.3571884130996403,0.217356918916467,0.9497291013385756,0.011474890346377,0.5936690083930496,0.0306783283346204,0.024338748829441,0.7218906486996977,0.0507388336717945,0.0308801524988356,0.0929528505661761,0.0380193254137702,0.0174812332835448,0.0347540796709652,0.4882602937861982,0.1561356198222835,CCC1(c2ccccc2O)N=C(O)N=C1O,3,1.467811271,CCC1(c2ccccc2O)N=C(O)N=C1O
2104,0.5760861651550389,0.7270350103672522,0.037126625626002,0.1176967503385305,0.4073753439927313,0.0356930943030305,0.135645329319469,0.0297237083120048,0.3472589627649795,0.4818468603175317,0.0377457108392592,1.0,0.7156339330639077,0.3618429399232034,0.1679104756991292,0.849356934745365,0.0119114438038247,0.5443840939653892,0.0427722203265027,0.0308318529378149,0.856888413868473,0.0,0.0427409804952667,0.0210798956867775,0.0305022958324329,0.0,0.1745016969080128,0.4876654535328503,0.2296060729162932,CCC(SC(C)=NOC(=O)NC)C(N)=O,0,4.218682595,CCC(SC(C)=NOC(=O)NC)C(N)=O
5000,0.9956563514476652,0.9592285142641396,0.0368415843544013,0.2365324806473768,0.5490989046212025,0.0832939230635841,0.0108285082985107,0.0588497829719329,0.348860177842811,0.3787576072019684,0.1133060105695337,1.0,0.5658646388099134,0.3575774848767729,0.180766941948798,0.951594358755284,0.0525950042912549,0.517304262712627,0.0334261238124315,0.0732679372434588,0.995048524628528,0.1529899186680233,0.0428375618238025,0.2562380889760431,0.165454344998467,0.0867852792153781,0.0608287875472238,0.4132594350012024,0.0,CC1(C)O[C@@H]2CC3[C@@H]4C[C@H](F)C5=CC(=O)C=CC5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,0,5.939023775,CC1(C)OC2CC3C4CC(F)C5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1
7853,0.4413987154050858,0.7071893822600521,0.0067578534808685,0.292769947752141,0.2919750110318114,0.0118621935246749,0.0090955911162123,0.0059087712177403,0.3473040482042069,0.3105724411735117,0.0307410671113289,1.0,0.463089744505385,0.3589336885170964,0.1282523216128264,0.9582046863290804,0.0,0.5255459701647465,0.0061313553995079,0.0,0.8556381087911996,0.0,0.0055951547654291,0.0365114503477506,0.0048356959214902,0.0,0.0348050427087572,0.4880212083821764,0.0,CC(=O)/C=C/C(C)C,2,1.895,CC(=O)C=CC(C)C
7164,0.575639782606084,0.9389100419397814,0.014184762168689,0.1140055877321009,0.4541807840649725,0.0126340903972739,0.1358735740648362,0.0293090664417496,0.3555696295048269,0.3578783528239239,0.0085390544487978,1.0,0.6349775974714411,0.3570274292397886,0.2653885096700792,0.8450329301150118,0.0056825382207575,0.5068580808941578,0.0230132361128571,0.0773092171141717,0.7184069160283638,0.0964163140904433,0.0270300495987944,0.1628550559919981,0.0479013483916122,0.0495640073021159,0.1745125502609703,0.4883121316864398,0.1497029289217,OC1(c2cccs2)c2ccccc2C2=NCCN21,1,2.8067394460000004,OC1(c2cccs2)c2ccccc2C2=NCCN21
1805,0.442253566579259,0.9368039241525324,0.0147667214315406,0.2537075036326541,0.413021261274013,0.0244962839219488,0.0084515367900878,0.0112589689847476,0.3473357125520118,0.3984335052079616,0.0963203294788042,1.0,0.4594845966091582,0.3597300422435412,0.1169609309652168,0.9621059965297596,0.0059250464290919,0.580560132671212,0.013397747885275,0.0,0.85565861560521,0.0099807504446578,0.0113707096253132,0.0808074242065665,0.0048356959214902,0.0192381951286237,0.0348385660150979,0.487952969501501,0.0,CCC(CC)CC1(C(=O)O)CCCCC1,2,2.266319655,CCC(CC)CC1(C(=O)O)CCCCC1
7801,0.4415962072308075,0.7078193647098365,0.0135157069617371,0.2991638738530429,0.2919750110318114,0.0237243870493498,0.0660649664513091,0.0106615570069781,0.3468175166469633,0.3811346148159001,9.134120781371808e-05,1.0,0.7489421799257624,0.3593629259019373,0.3885698468132391,0.9600800480205696,0.0104071145654529,0.5529015407031035,0.0122627107990158,0.053162224019951,0.8558115966379048,0.0,0.0223806190617168,0.0365114503477506,0.0048356959214902,0.0,0.2040105694307047,0.4879715126006491,0.0,O=C(Cl)/C=C/C(=O)Cl,2,2.125,O=C(Cl)C=CC(=O)Cl
3273,0.5751520122976215,0.7107720322837505,0.0202775193491557,0.3172507216483673,0.3978239422556271,0.0235816948864559,0.0092788508735148,0.0244298806449737,0.3491453268829573,0.3945469793492703,0.0197823962175663,1.0,0.613523275471339,0.3586796933319182,0.1765174531992334,0.957296391322044,0.0,0.4099624280236268,0.0183976580880371,0.0557414047738224,0.8565182127769925,0.0063445084526332,0.0255843733915937,0.0637241371856051,0.0036267719411177,0.0054076901935295,0.0348392902539846,0.4879541858438596,0.180438002657354,CCOC(=O)CCNc1ccccn1,3,1.492375755,CCOC(=O)CCNc1ccccn1
12254,0.9965968266830144,0.9361524147486352,0.0113541439854312,0.2758441269179039,0.4386921848738424,0.0434494099844974,0.0661214023608238,0.0101390340728975,0.352995943798975,0.5014350308285878,0.009205005846731,1.0,0.7859416198997943,0.3573478848040942,0.4411038684728063,0.950297312482394,0.0326419949158345,0.5761126535503003,0.0103015391246565,0.0,0.9966646801852416,0.0534290731485759,0.0539079585017937,,0.1578272880352551,0.012526341759891,0.2040193862819895,0.4131277114623123,0.1507269510614239,Fc1c(Cl)c(Cl)c2nc(C(F)(F)F)[nH]c2c1Cl,0,5.1101195960000005,Fc1c(Cl)c(Cl)c2nc(C(F)(F)F)[nH]c2c1Cl
4623,0.5740900927652868,0.7499218165219961,0.0318573210079376,0.2866360458701674,0.4921597976609874,0.0355865805740247,0.0113581731431654,0.0178517304547731,0.3470358831386805,0.4181052559769809,0.0286976568648714,1.0,0.6026807967392195,0.3570733693503093,0.2435305915609905,0.9491770703387564,0.0174777753914693,0.52034394461009,0.0289039349149619,0.0751090836316465,0.8561077790108367,0.0532647344780415,0.0304403844817361,0.2518305128310426,0.1146871420312425,0.029840713139636,0.0348262114692539,0.4879644057201217,0.107236010167539,CC(C(=O)C(N)=O)c1ccc(N2Cc3ccccc3C2=O)cc1,2,1.886965651,CC(C(=O)C(N)=O)c1ccc(N2Cc3ccccc3C2=O)cc1
2484,0.4413974901480035,0.7078127092388229,0.0067578534808685,0.3143330306202485,0.2677615743295912,0.0118621935246749,0.0066528553215223,0.0059087712177403,0.3490301966068271,0.286316675539864,0.0489479309358998,1.0,0.4549299252087643,0.361240053534666,0.1050752565993125,0.9692676431797153,0.0,0.5201334932461426,0.0061313553995079,0.0561790697707233,0.8556366722981618,0.0,0.005676062267875,0.0307370380080616,,0.0,0.0348050250638719,0.4880212341072781,0.0,CCCC(=O)CC,2,1.5630000000000002,CCCC(=O)CC
11685,0.439421468043822,0.4710115853319995,0.008008867950672,0.3430794535710158,0.0971598494714073,0.0126340903972739,0.0039072639129769,0.0119034857091006,0.3489240652223701,0.2219807245914706,0.0103079165089854,1.0,0.4771253656527126,0.363738147972423,0.0638764981347726,0.98163834044302,0.0,0.6975514556527542,0.0072663924857671,0.0289035036829259,0.7110133693557539,0.0,0.0053280179848159,,,0.0,0.0347352908135197,0.4883123369496099,0.0,CCO,3,0.705993071,CCO
5861,0.9974538591521156,0.9576999937907444,0.0,0.2463813497717859,0.4097715115872075,0.1086235249612436,0.0062611778430453,0.0310143357660314,0.3524197110117408,0.541378773958177,0.0452715620617183,1.0,0.5193770890361756,0.3616135133559004,0.2823103374217374,0.971349332884126,0.0303914591441164,0.654231672677436,0.0,0.0,0.9974669272374792,0.0,0.0560296280699225,,0.0145070877644708,0.0,0.0609321240483569,0.4130333683720482,0.0,FC(C(F)C(F)(F)C(F)(F)F)C(F)(F)F,3,1.605538926,FC(C(F)C(F)(F)C(F)(F)F)C(F)(F)F
12304,0.5750397334057811,0.9572717839325564,0.0238642886834656,0.2487627514229829,0.4579905530949103,0.047792594482617,0.0107144624774546,0.0243492059905589,0.3523189985776194,0.4455126316535228,0.0494970273084396,1.0,0.5887045017405897,0.3574375144135738,0.1777548500089813,0.9508634501241294,0.0117829010297151,0.4197618629366305,0.0216519099872487,0.084810789226013,0.8549585552175648,0.0540914377620859,0.0322096139471399,0.0664144256040311,0.0456588129002588,0.0169229324283641,0.034801134530947,0.4881101895925432,0.0609084980454883,C/N=C(\O)Oc1cccc2c1OC(C)(C(C)(C)C)O2,1,2.849720715,CN=C(O)Oc1cccc2c1OC(C)(C(C)(C)C)O2
13314,0.4432702269710591,0.958891902376386,0.0460024941111265,0.2374536394106671,0.5461533946361509,0.0952413685813167,0.0104161548731812,0.0478730381565534,0.3468363765285915,0.4234619018092666,0.0946431390735713,1.0,0.557629885925877,0.3579938846817878,0.1936018059006567,0.9536452588539718,0.0401940719239556,0.409241227491644,0.0417377561466209,0.104941026825624,0.857342633769784,0.0706259862800821,0.0482638358618758,0.210564111814244,0.0615309647458707,0.0475413723825206,0.0348952170650153,0.4878598963256382,0.0,COC(=O)C1=CCC23CCC(C(C)(/C=C/C=C(/C)C(=O)O)OC2=O)C3(OC(C)=O)CC1,1,3.522,COC(=O)C1=CCC23CCC(C(C)(C=CC=C(C)C(=O)O)OC2=O)C3(OC(C)=O)CC1
10058,0.4422111710819711,0.9384461281377232,0.0140659949721886,0.0243700184307316,0.3534811742052509,0.0336788742236962,0.1391439053568808,0.0192356453485192,0.3513499363215138,0.4583746697172791,0.0377457108392592,0.8679942824874708,0.6496222561234386,0.3611232647964929,0.1405027871564899,0.8419291352363351,0.0067472271147498,0.5383048601216891,0.0253731075232125,0.0829743444399898,0.8545907025765879,0.0,0.0316037997832091,,,0.0,0.1745771071882403,0.4881205213486099,0.0,COP(=O)(OC)SC(C)(C)C,1,3.495066978,COP(=O)(OC)SC(C)(C)C
9228,0.5756688468421782,0.9363778534719932,0.0289831548526297,0.1159550866463769,0.4849368390972142,0.0363584774466237,0.1356454339446468,0.0692227373934001,0.3472683679407231,0.4276416193178172,0.0911871915188573,1.0,0.649283560279844,0.3609281438999746,0.1751199345627077,0.8493478750396414,0.0226309608503734,0.4812251074138918,0.0353837035972773,0.0780305090196669,0.8558331147793644,0.1347015359194357,0.0457009118993954,0.0749853028867627,0.0737783374074686,0.1340117722595611,0.174501699817844,0.4879123065859273,0.1851175153385874,CC1(C)SC2C(N=CN3CCCCCC3)C(=O)N2C1C(=O)O,3,1.512462924,CC1(C)SC2C(N=CN3CCCCCC3)C(=O)N2C1C(=O)O
5781,0.4421718414918756,0.9376377434324744,0.0140659949721886,0.0285491239069817,0.3160124339756102,0.0336788742236962,0.135907919511498,0.0134201716986649,0.3505079005601644,0.4902580056497547,0.0205244918101572,0.8527034658008046,0.7124313799040475,0.363746713800881,0.1648856738838923,0.8695550941508893,0.006896935284726,0.5487470183063325,0.0162856270541118,0.0491758707299287,0.854597109008605,0.0,0.0310766263556889,,,0.0,0.2040208264383643,0.488126248537029,0.0,CCOP(=O)(Cl)OCC,0,4.195517245,CCOP(=O)(Cl)OCC
6260,0.5732474057561261,0.7299415285032468,0.0207129990696569,0.3424421633545503,0.3723120682229067,0.0235816948864559,0.0109178555849795,0.0127756549743119,0.3491466891768889,0.4186125696043706,0.0103079165089854,1.0,0.6007696603693202,0.3572422979568764,0.1942467052250523,0.9500406019647332,0.0,0.4141918273355933,0.0187927659345198,0.024880933399369,0.8565236714703524,0.0115556796277628,0.0180701591508338,0.0998145112980487,0.0190096627068851,0.0060459814369954,0.0348392771201778,0.4879542859975885,0.0915847854611476,CCOC(=O)c1ccc(N)cc1,2,1.734829802,CCOC(=O)c1ccc(N)cc1
5118,0.9965236185804608,0.9361528802780436,0.0151744888061917,0.2754024589855013,0.5002565589355035,0.056168752374829,0.0115787506165353,0.0130331573936737,0.3491139905213302,0.4648372543441091,0.0182119381489909,1.0,0.6594327905685917,0.3568658688697014,0.258708189037559,0.9481754052670124,0.0177114158212858,0.4138726913023379,0.0137677125051633,0.0551706017672559,0.9966181841684768,0.050037532958967,0.0360553261376233,0.2299959783420598,0.1368447954425626,0.0252643637792607,0.0608763450671692,0.4131883385782581,0.0497631969185236,CNC1=C(c2cccc(C(F)(F)F)c2)C(=O)C(c2ccccc2)O1,2,2.8238770360000003,CNC1=C(c2cccc(C(F)(F)F)c2)C(=O)C(c2ccccc2)O1
12585,0.9956562384929664,0.7482369109655592,0.0067578534808685,0.3083964664287186,0.4566543149959129,0.0227245460207992,0.0115186156314248,0.0059087712177403,0.3491572141384308,0.3717541103829311,0.038731355634728,1.0,0.5103064537868583,0.3569241851706816,0.2156803174414194,0.9484215400587692,0.0057740895981724,0.5360034957159348,0.0061313553995079,0.024338748829441,0.9951928743076556,0.0209656213887604,0.0118236775767475,0.2226762349397559,0.0628104440521866,0.012091962873991,0.0608287742116444,0.4132596383333642,0.0,CCCCc1ccc(C(=O)c2ccccc2F)cc1,2,2.505692507,CCCCc1ccc(C(=O)c2ccccc2F)cc1
7627,0.5751628288942194,0.7411652018826639,0.0201666699657554,0.1126878095269554,0.4037764178815367,0.0,0.1358733799610754,0.0178244075977798,0.3526664944534544,0.3303092735723236,0.057121095990614,1.0,0.579735377473771,0.359969273427829,0.1618870481272191,0.8450711764774684,0.0,0.569014136912174,0.0284405811677232,0.0477679202121956,0.7166979574674367,0.0365651943486784,0.0260250759174038,0.097962376104984,0.0406773778846502,0.0407851464259016,0.1745125496425375,0.5353727462251472,0.2592684686503487,CCCN[C@H]1CCc2nc(N)sc2C1,2,2.421879386,CCCNC1CCc2nc(N)sc2C1
10765,0.4422717576787491,0.7459459763385956,0.0227755893822126,0.2980333604354669,0.3575046308747952,0.0371303743192227,0.0660271956711698,0.0164210811358595,0.347341258914426,0.4347420256584261,9.134120781371808e-05,1.0,0.6815547856828108,0.3572489029833808,0.2999047419438049,0.949849277069953,0.0059250464290919,0.5886687164143198,0.0206641403710421,0.0219728006738215,0.8556589002175845,0.0154168328399009,0.02300314571448,0.086088332830788,0.0479013483916122,0.0052359735152472,0.204001782777939,0.4879409719942288,0.0,O=C(O)c1cc(Cl)ccc1O,1,2.83901774,O=C(O)c1cc(Cl)ccc1O
6367,0.4422696363216631,0.7092970899981252,0.0104119242265286,0.2739638643489075,0.3854266784871062,0.0235816948864559,0.0082510537753928,0.0127756549743119,0.3417753818140523,0.3909400759250637,0.0569382194592989,1.0,0.4835546276133731,0.3596989433824896,0.1379731622325373,0.962017949097032,0.0,0.4148677439496838,0.0094466694204486,0.0280895348853616,0.8565176860599907,0.0063445084526332,0.0123414547206374,0.0869006724688789,0.0072535438822354,0.0222143542724669,0.0348392732571179,0.4879543532233017,0.0,C=CCOC(=O)CC1CCCCC1,2,2.306456005,C=CCOC(=O)CC1CCCCC1
5406,0.5743307736630017,0.7404954466766582,0.0140857895049387,0.3115796777372796,0.5203885653453075,0.0118621935246749,0.0115222644229238,0.044067282195707,0.3491445341179773,0.3429711572240971,0.0292568759261472,1.0,0.5310159610983187,0.3568956026856026,0.1949737082308121,0.9483653984151154,0.0,0.4757558257982943,0.0127799428889567,0.2210099989605484,0.8556429841315634,0.0480956428310744,0.0275249451242444,0.2560798778416961,0.0403096046467456,0.0289664506554546,0.0348051694593039,0.4880206477341057,0.1508531635631214,Cc1cccc(N2CCN(CC=Cc3ccc4c(c3)CCC(=O)N4)CC2)c1,2,2.859125082,Cc1cccc(N2CCN(CC=Cc3ccc4c(c3)CCC(=O)N4)CC2)c1
7912,0.4397535495138163,0.937763993504408,0.024026603852016,0.2435481556831332,0.5385495641752421,0.0379022711918217,0.0111033243517675,0.0335517469604203,0.3490725971113355,0.3062935461951363,0.1619811408124982,1.0,0.4536523464550955,0.3573486275140146,0.1347243989763238,0.9505368213536656,0.0176769405340696,0.596512461759587,0.0217991774573013,0.0280895348853616,0.7122353178384692,0.0725310766802162,0.0172581852624586,0.3146107443176008,0.1120780122089366,0.0706804762077835,0.0347539507790822,0.4882607846318335,0.0,C=C1/C(=C\C=C2/CCC[C@@]3(C)C2CCC3[C@H](C)CCCC(C)(C)O)C[C@@H](O)C[C@@H]1O,0,5.827000000000001,C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CCCC(C)(C)O)CC(O)CC1O
2723,0.5888289749238129,0.7640077641927494,0.0045171123735624,0.318854912275603,0.4936285917388634,0.0,0.0121429485217754,0.0443479740805975,0.3528752790136831,0.3531508225324004,0.0103079165089854,1.0,0.4935035074748961,0.35634399103705,0.1836762218231607,0.9456482275157596,0.0,0.4542400017505164,0.004098345934879,0.1631071485391114,0.7274975591609547,0.0538243488310298,0.0212259870862487,0.2350890241578778,0.0737783374074686,0.0269827887475639,0.0183857388840532,0.5302121491622259,0.1737129536181075,Cc1ccc2c(c1)c(-c1ccccc1)cn2N(C)CCN(C)C,2,1.94369374,Cc1ccc2c(c1)c(-c1ccccc1)cn2N(C)CCN(C)C
579,0.4426025305223311,0.7311997459253314,0.0208238484530572,0.3009038932900881,0.5219422084650096,0.0471633897729119,0.0111432024875138,0.0254887345313112,0.3488885495905008,0.4259510786847814,0.1342182483131277,1.0,0.4810200257651224,0.3570903688871125,0.1425342559654808,0.9492328358123326,0.0,0.4138164780849933,0.0188933388408972,0.0,0.8568408666513935,0.0084593446035109,0.0250949790822811,0.1812160246895269,0.0349164124699611,0.0060459814369954,0.0348578502988713,0.4878635273284384,0.0,CCCCCCCCOC(=O)c1ccc(C(=O)OCCCCCCCC)cc1,3,1.716630947,CCCCCCCCOC(=O)c1ccc(C(=O)OCCCCCCCC)cc1
10993,0.5748738710400902,0.935571045474967,0.008008867950672,0.2573736230511971,0.3956925430392221,0.0348170780640419,0.0052847273291272,0.0759286734424282,0.3524254210961698,0.4167998469637204,0.0197823962175663,1.0,0.480772419529165,0.3624723063304326,0.0769135022053904,0.9756870383618302,0.0,0.5235380948824104,0.0072663924857671,0.0,0.7110143388963098,0.0,0.0201034739430017,,,0.0,0.0347353193694037,0.4883121585116076,0.1944004033306573,CCC[N+](C)(C)CC[N+](C)(C)CCO,2,2.018468068,CCC[N+](C)(C)CC[N+](C)(C)CCO
12840,0.5884619021753308,0.7299048448530655,0.0280646885330271,0.2959456668333263,0.4458781637681239,0.0118621935246749,0.010944615715653,0.0179155184696009,0.3418359255947965,0.378494492153226,0.0090066018551187,1.0,0.6445499730909815,0.357265818058063,0.255429693380153,0.9501225298535508,0.0059970441622643,0.561389489450266,0.0254629047610495,0.024338748829441,0.8585736645149121,0.0155408083777263,0.0313840722454741,0.14222146705484,0.0256924896526316,0.0139625960406593,0.0349008601310356,0.485897669650431,0.2062436457682986,O=NC1C=CC(=NNC(=O)c2ccccc2)C=C1,1,3.382467322,O=NC1C=CC(=NNC(=O)c2ccccc2)C=C1
8301,0.4427257566973568,0.7358442927686409,0.0275817019339258,0.2815255109568488,0.3831838987732007,0.0590255832975868,0.0070755121456325,0.032351709997867,0.3472328915198716,0.4212234829991549,0.0197823962175663,1.0,0.5840130481308412,0.3608239209016656,0.17183935232955,0.967080920901411,0.0234644867549856,0.40507668882167,0.0250246942404051,0.0,0.8569151553824008,0.0,0.0293959746390602,0.0365114503477506,0.0479013483916122,0.0,0.0348652170047552,0.4878586822796313,0.0,COC(=O)CC(C(C)=O)C(=O)OC,2,1.835080566,COC(=O)CC(C(C)=O)C(=O)OC
11717,0.1377878775860643,0.7484502680950463,0.0,0.3036691380948227,0.4110725081496896,0.0,0.0106052051496192,6.257541731269304e-05,0.352821088119914,0.2561147209758445,0.0883300409554051,1.0,0.374577300826533,0.3577072975320678,0.1312192054314442,0.9523003439897624,0.0,0.5802722659079753,0.0,0.0,0.5980436100971248,0.0115556796277628,0.0,0.1431190132645427,0.024689632032216,0.0111071771362334,0.0026229539108283,0.7865512731147533,0.0,CC(C)=CCCC(C)=C1CC=C(C)CC1,3,1.435328255,CC(C)=CCCC(C)=C1CC=C(C)CC1
9991,0.5744162852830372,0.9363672318967106,0.0773491161741126,0.2525722501908127,0.6563384012774843,0.1680167595326938,0.0099370946841506,0.183518319288525,0.3417148137789819,0.4034933293151503,0.2807282057696375,1.0,0.5573361352564062,0.3583312002261706,0.1403349561696923,0.9553402083934696,0.109046116952864,0.4120307200605976,0.0701783373143441,0.1418038277943006,0.8568073092539092,0.0494918160108515,0.1022113430191684,0.4554705286115201,0.4245667499972661,0.0202964963470871,0.0349050256363461,0.4878883172191448,0.0428337171138512,COC1C(O)CC(=O)OC(C)CC=CC=CC(OC2CCC(N(C)C)C(C)O2)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(O)C(C)O2)C(N(C)C)C1O,2,2.258408107,COC1C(O)CC(=O)OC(C)CC=CC=CC(OC2CCC(N(C)C)C(C)O2)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(O)C(C)O2)C(N(C)C)C1O
7342,0.5882355608818088,0.7534249987670271,0.0160810784061442,0.2772783491456496,0.5029377652290568,0.0237243870493498,0.0109280667115182,0.0120055346543455,0.3489249381299216,0.4010095880112145,0.0379892600421372,1.0,0.5609471104821684,0.3574504482457599,0.2221756687038652,0.9510910306578734,0.0058740282821991,0.5283577810102835,0.0145902552037499,0.0,0.8558381085016346,0.0639726939752158,0.0270816841671855,0.2815091939524354,0.0799077368820423,0.0479567647920689,0.0348149749276755,0.4879708987326774,0.1185469303787409,O=C1C(CCC2CC2)C(=O)N(c2ccccc2)N1c1ccccc1,1,2.903621672,O=C1C(CCC2CC2)C(=O)N(c2ccccc2)N1c1ccccc1
2634,0.5959016174036338,0.937869149479384,0.0247748371899681,0.0212421728634458,0.4445243429535643,0.0335766908642588,0.1429066252888537,0.0227987275792217,0.3489799190758892,0.4700270669489562,0.0397479994135888,0.8679416306651128,0.7439461470048393,0.3591961265051313,0.1885466080074381,0.8269888424873567,0.006668792743928,0.4507749186112067,0.037528061636824,0.1090228625731883,0.8557368873868165,0.0161929921688284,0.0524999749793104,0.0433046069529222,0.011975337097903,0.0036275888621972,0.1748346631701571,0.4879924858817832,0.1421738934141932,CCOP(=S)(Oc1cnn(C)c(=O)c1)OC(C)C,0,4.466,CCOP(=S)(Oc1cnn(C)c(=O)c1)OC(C)C
1243,0.4404617091364466,0.93901534546136,0.00730814149132,0.0202021367967958,0.4655794014634173,0.0223844605761725,0.2091795915756081,0.0072497633910528,0.3514809255249544,0.4046022618611512,9.134120781371808e-05,0.8782639736207887,0.8038079196734175,0.3574567093987268,0.3406023692356533,0.8265850773567999,0.0064435405345243,0.4323001142292919,0.0216806451033566,0.1004156543606527,0.8537768016008295,0.022591772574995,0.0440148959157576,0.1263840933286803,0.0562755487149115,0.0115157840980762,0.5908965434534695,0.4882566783697223,0.0,COP(=S)(Oc1cc(Cl)c(Br)cc1Cl)c1ccccc1,0,4.109823127,COP(=S)(Oc1cc(Cl)c(Br)cc1Cl)c1ccccc1
7793,0.3455089063916008,0.7469009773970491,0.0,0.24070653076787,0.3738548572876559,0.0,0.0662494288462149,0.0326762815340425,0.3543130021056768,0.3248865673076771,0.0476975008774749,1.0,0.6176325084941635,0.3607983249487608,0.3612174908061485,0.9664856091163252,0.0320233197019388,0.7104496516164622,0.0,0.0,0.455882638795398,0.0195360195360195,0.0347310036455688,,0.1323839235092896,0.0080613085826606,0.2040457539024411,0.7912202568751208,0.0,Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@H]1Cl,2,2.464,ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl
12841,0.4423781696229567,0.7577575440294732,0.0424473960292167,0.2704706659652087,0.3742181159472136,0.0741180564755516,0.0088071409211581,0.0457649201939834,0.3490988784344034,0.4930106123169244,0.0181052058123334,1.0,0.6121723106584304,0.3591739924722343,0.2008973728073657,0.9591623929128676,0.0360332886338901,0.4332903794325368,0.0385122393635171,0.0,0.8565546692921918,0.0394919525275693,0.0355036181403548,0.0259059694501715,0.088255949006193,0.0120561007459691,0.0348479906627917,0.4879195333813425,0.0,O=C1OC(C(O)CO)C(O)=C1O,3,1.170271579,O=C1OC(C(O)CO)C(O)=C1O
7250,0.5742475806560978,0.742408993736398,0.0129772956709356,0.2869368830746238,0.5056789597400978,0.0235816948864559,0.0110977737665337,0.0555740419638254,0.3473784439521083,0.3374178372314905,0.0192231771562905,1.0,0.5413044081167562,0.3572407920763913,0.186106296951672,0.9500218172234012,0.0,0.3813977347991167,0.0117742138251827,0.1431585972764485,0.8556537150043606,0.0209347196728729,0.0273445511903133,0.1827128643563284,0.0263611279188432,0.0248453626272512,0.0348068305401133,0.4880102835800921,0.1119366866545636,CC(=O)C(c1ccccc1)N1CCN(CCOc2ccccc2)CC1,2,2.626405815,CC(=O)C(c1ccccc1)N1CCN(CCOc2ccccc2)CC1
4862,0.5743317074452199,0.7539862398701048,0.0453136443714246,0.310552976694655,0.5927539370582783,0.117480397943598,0.0112080929483723,0.1192311109881586,0.348888616372156,0.4474555927601878,0.0190403006249754,1.0,0.5891358435709201,0.3572328917136926,0.1671492707985316,0.9498464239919592,0.0118500928581839,0.3764387593012421,0.0411127673712756,0.1145268778211588,0.857091347014746,0.0263606409059757,0.0769785040236279,0.2240887704618132,0.0992825601035617,0.0090689721554932,0.0348858144392427,0.4878635273328758,0.062630967180545,COc1cc(C(=O)OCCCN(C)CCN(C)CCCOC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC,2,2.366284488,COc1cc(C(=O)OCCCN(C)CCN(C)CCCOC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
10253,0.576051157092585,0.7590349475798168,0.0233140006730141,0.2764831905418313,0.4982294553265285,0.0364649911756295,0.0117529429362946,0.0235235384334948,0.3490957934764755,0.3705246036616764,0.088330040955405,1.0,0.5327060709210447,0.3566137061208585,0.1713445161380688,0.946950063630199,0.0,0.4623079665928696,0.0211526373448752,0.0561790697707233,0.8556670081468318,0.0328793690235354,0.024903571216685,0.2155632128773522,0.1866006162823624,0.0123884463506175,0.0348099481495548,0.4877251663795658,0.0517799031781271,CCON=C(CC)C1=C(O)CC(c2c(C)cc(C)cc2C)CC1=O,2,2.547429453,CCON=C(CC)C1=C(O)CC(c2c(C)cc(C)cc2C)CC1=O
12299,0.4422744694905614,0.936133570187399,0.0104119242265286,0.2373236614595598,0.4349733412106183,0.0235816948864559,0.0665654294251385,0.0099306746755035,0.3472490828283088,0.3972962911943374,0.0249110648215051,1.0,0.7072529454147587,0.3572436024923796,0.356591553231738,0.9497598825799356,0.0157481720563554,0.4225991455471979,0.0094466694204486,0.0302896683678868,0.8565475350701284,0.0154168328399009,0.0407013523609424,0.094639953669068,0.0562755487149115,0.0052359735152472,0.2040426471885159,0.487954305726297,0.0,CC(=O)OC(c1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl,3,1.526893425,CC(=O)OC(c1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl
5576,0.4415740957086984,0.7582177989607825,0.0135157069617371,0.3229669203849357,0.3579782619818704,0.0237243870493498,0.0107318479646884,0.011754967018168,0.3488785211563888,0.3635280585628081,0.0307410671113289,1.0,0.5286706772879272,0.3574574980329704,0.2036746680575555,0.9509000066501048,0.0,0.526237836305845,0.0122627107990158,0.0731429355823509,0.8558213180805575,0.0199388664451215,0.0115892242166504,0.0392661070671372,0.088255949006193,0.0039269801364354,0.0348147265907607,0.487971499525626,0.0,CC1=CC(=O)C(C)=C(C)C1=O,1,2.875573429,CC1=CC(=O)C(C)=C(C)C1=O
2071,0.9965230387848598,0.9413281517072608,0.0251667689384192,0.0317918404259242,0.4248629909293054,0.0652757735836234,0.1359127344532102,0.0147181203264409,0.3413535667444334,0.4754645745741648,0.0164287167012539,1.0,0.8753986084830683,0.3572704396460873,0.3303919755536152,0.8463963097393782,0.026460867486613,0.5576012119982952,0.0258436450494782,0.0,0.9966175024937932,0.0073260073260073,0.0476961833979242,0.0612533319278681,0.0145070877644708,0.0060459814369954,0.1745499577928577,0.4131884208429273,0.0748382651179657,O=C=NS(=O)(=O)c1ccccc1C(F)(F)F,2,2.339295861,O=C=NS(=O)(=O)c1ccccc1C(F)(F)F
9284,0.5877875571412445,0.7408921067188807,0.0235911241315148,0.2954293442470033,0.4821183735888145,0.0353011962482369,0.0116931336481266,0.0195797369330768,0.3491047782670206,0.4772137274466557,0.0295314241124171,1.0,0.5919189136235852,0.3566892765812512,0.1990585704080822,0.9473240896991874,0.006048062309157,0.3781303572714204,0.0214040696108187,0.0,0.8565713631687942,0.0170931270355811,0.0319850979748891,0.1681905872517662,0.0643190882067819,0.0122172715355769,0.0348415700262018,0.4879381414824638,0.1147798244904454,COc1ccc(-c2ccccc2)cc1NNC(=O)OC(C)C,3,1.60257794,COc1ccc(-c2ccccc2)cc1NNC(=O)OC(C)C
11317,0.4414149216663563,0.7398387189396163,0.0104119242265286,0.3390050202647237,0.340340789041227,0.0235816948864559,0.0109124242409677,0.0136043490245445,0.3418393394498761,0.3736383418105511,9.134120781371808e-05,1.0,0.5424957256426494,0.3572561713199425,0.2218255417096594,0.9500299743170324,0.0,0.3761593527544266,0.0094466694204486,0.0,0.8546385886455264,0.0103605389184842,0.0120300515252883,0.0732731466857112,0.0145070877644708,0.0060459814369954,0.0348068454776916,0.4880096443945003,0.0,COc1ccccc1C=O,2,1.736077637,COc1ccccc1C=O
5807,0.5962116913522888,0.9422944439646168,0.0446960549496229,0.0312188381404178,0.5622368712824777,0.0325460239323564,0.1359128972092823,0.0774312922040339,0.3467838607281776,0.4606248857921719,0.0671303126841853,1.0,0.6576091550724732,0.357246042506594,0.1884621735250756,0.8463978986456119,0.0154670226211235,0.380501257891108,0.043562436019468,0.1426164127065205,0.8557934518092782,0.0687903462808426,0.0743780710222173,0.2196755215824659,0.1388592208934328,0.0335698373608038,0.1745499656667917,0.4879300375758105,0.2360860486710605,CCCc1nc(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)[nH]n12,2,2.291025898,CCCc1nc(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)[nH]n12
13159,0.4428625138124054,0.9378634199211092,0.0177200657178487,0.0307407183807452,0.444692073742588,0.0448711045117825,0.1357305384392381,0.014436951364793,0.3513537628938371,0.5700659905318843,9.134120781371808e-05,0.830364918184398,0.7711889129363595,0.3571031886846512,0.29105312354722,0.8698212827098363,0.007764696462892,0.4712311649939658,0.0196009410750525,0.1327339876885209,0.8551058223318355,0.0154168328399009,0.0495908530033056,0.1089933726467293,0.0479013483916122,0.0052359735152472,0.2040193720375049,0.4881025433746049,0.0,COP(=O)(OC)O/C(=C/Cl)c1cc(Cl)ccc1Cl,2,1.942,COP(=O)(OC)OC(=CCl)c1cc(Cl)ccc1Cl
5813,0.6090199581088249,0.7395552098196505,0.0223638631010114,0.1183128425246881,0.4346564174463964,0.0,0.135684463972815,0.037158963763037,0.3548286722083055,0.3301470881441297,0.024398301440076,1.0,0.6789842230191238,0.3586886460382657,0.23344693361907,0.8492684175317816,0.0,0.5379026151491116,0.0384655447998419,0.1316351116672357,0.7467398014602373,0.0188507852378826,0.046953051972157,0.0584916214525831,0.0024178479607451,0.0150922418535583,0.1745105809538006,0.5229488821848147,0.3709143963078244,Cn1nnnc1SCCCSc1ccncc1,2,2.728163787,Cn1nnnc1SCCCSc1ccncc1
11874,0.5739600210996765,0.9422874215625564,0.0147983926839406,0.0312201519332615,0.4548061915203667,0.0208265225705754,0.1359127818244065,0.0261560715871186,0.3468638857834832,0.4108670528692269,0.0656461214990036,1.0,0.629662348253185,0.3574705826280839,0.1745176543240946,0.8463987020407681,0.0099489743934044,0.5361699919259346,0.0164364864136779,0.0792362395844009,0.8550242308553186,0.0109890109890109,0.0321680078280304,0.0834178582327289,0.0048356959214902,0.0060459814369954,0.2040017881292398,0.4879908259301726,0.0718639112880255,CCCCN(CCCC)S(=O)(=O)c1ccc(Cl)cc1,1,2.783696383,CCCCN(CCCC)S(=O)(=O)c1ccc(Cl)cc1
2724,0.4403982759542064,0.9376435760158842,0.00730814149132,0.0192240364601859,0.3878065433432872,0.0223844605761725,0.1429883143590895,0.0129117818656008,0.3504912877443871,0.4023478194917987,0.0579548632381597,0.8894261311498552,0.6837110935697067,0.3607555283396468,0.1729228031234003,0.8269048442368957,0.0058010315657621,0.5366263371757238,0.0216806451033566,0.0258894014028364,0.8536220637432245,0.0176865462444915,0.032098288608406,0.0636530068348269,0.0145070877644708,0.0114714432192021,0.2040209086036124,0.4882730916666873,0.0,CCCC1OP(=S)(Cl)OCC1CC,1,2.907962837,CCCC1OP(=S)(Cl)OCC1CC
7315,0.4414705928502418,0.93785871835445,0.0104119242265286,0.0188625549345059,0.3966193576880568,0.02248664393561,0.1406010202095524,0.0183723208576973,0.3515889628125074,0.4020489012438472,0.0591645062370716,0.888596385967389,0.6096521088353487,0.3624934837244509,0.1418968398852515,0.8362006685745328,0.0057297577666076,0.535792003109254,0.0311452739713726,0.0503346741482759,0.8541546330574417,0.0,0.0330300961043362,,,0.0,0.1746641000828796,0.4881489410883098,0.0,CCCOP(=O)(SCCC)SCCC,1,3.298282575,CCCOP(=O)(SCCC)SCCC
7997,0.5780643268730377,0.7435071428607325,0.0162631881074447,0.2964818350023858,0.4370582330136179,0.0,0.0660273707867777,0.0046793881286322,0.3252506056805531,0.3815597246326577,0.0097486974477096,1.0,0.6105329258383572,0.3572703954216674,0.2824312923130287,0.9500187703305256,0.0,0.459234258136474,0.0147554821213699,0.0490824859923542,0.7254389767037657,0.0228668157037336,0.0256109433870653,0.1368347454512793,0.0190096627068851,0.011453671630525,0.2040017849438294,0.5347430330003864,0.2183727848438219,N#C/N=c1\ccccn1Cc1ccccc1Cl,1,2.688,N#CN=c1ccccn1Cc1ccccc1Cl
1778,0.996523557450337,0.9361515551032372,0.0228983154852629,0.2754040718204865,0.4728422010398044,0.045221147885647,0.0660260427523503,0.0102629168962169,0.3531020748299597,0.4649384317143217,0.0183948146803059,1.0,0.7931589420158403,0.3572515988803253,0.2910176535174746,0.950107547833139,0.0178344317013509,0.5366463937393066,0.02077548894596,0.0514484341479737,0.996617419370474,0.0203989527500085,0.0486862540525905,0.1309432375826719,0.0491289163391381,0.010729178520388,0.2040017870783516,0.413188406358842,0.1798178130356106,OC(N=Nc1cccc(C(F)(F)F)c1)c1cccnc1Cl,2,2.499249819,OC(N=Nc1cccc(C(F)(F)F)c1)c1cccnc1Cl
5075,0.4422715754283806,0.9379339920273988,0.0104119242265286,0.2565415437545654,0.3637603689638851,0.0235816948864559,0.0098787999083429,0.0060968568336358,0.349134789151572,0.4025097110633892,0.0307410671113289,1.0,0.5166354281350026,0.3590375617728578,0.1736025978597336,0.9587012260490344,0.0,0.4374200906329331,0.0094466694204486,0.0258894014028364,0.8566113653158587,0.1446044509025259,0.0124151484238186,0.0329918196889288,0.0512502846513989,0.1501226870590036,0.0348392990319606,0.4879543957420744,0.0,CC1=CC2[C@@H](C(=O)O1)C2(C)C,2,1.881364682,CC1=CC2C(C(=O)O1)C2(C)C
4063,0.5765213600970627,0.9409854892562924,0.020364615293256,0.0309088436349712,0.4591043628478339,0.0208265225705754,0.1359830648497244,0.0243826896156238,0.3458155707608349,0.3870902239946441,0.0073150520623366,1.0,0.6694694772222763,0.3571889451864972,0.2662011449961463,0.8447495446467693,0.0097643157379881,0.4632575212520744,0.0214866830696287,0.1059255900231696,0.8550199602388394,0.0447562836798221,0.0326976118892867,0.1670152975836538,0.0316580526978606,0.0218504334640679,0.1745503884245405,0.4879907902328243,0.1424805051429545,CS(=O)(=O)c1ccc(-c2cn3ccccc3n2)cc1,2,1.865719982,CS(=O)(=O)c1ccc(-c2cn3ccccc3n2)cc1
10649,0.5760935983993176,0.7272737763892972,0.0281082365050772,0.1184601113978823,0.4324731129545293,0.0356930943030305,0.1356452397832397,0.0484173362763386,0.3488536652434207,0.4818628912173211,0.0292568759261472,1.0,0.6963608813174318,0.3620777585232892,0.1732423266552433,0.8493749190604502,0.006048062309157,0.4983862390769185,0.0345898960147985,0.0880952918483943,0.8568898503127297,0.0125062767852494,0.0445445542505916,0.046985229246171,0.011514283189158,0.0121673029354414,0.1745016972709792,0.4876654523397241,0.2198161257390958,CNC(=O)O/N=C(/C)SCC(=O)N1CCCC1,0,4.023,CNC(=O)ON=C(C)SCC(=O)N1CCCC1
2603,0.5956426884160495,0.9378582474408312,0.0227162057839624,0.0157234655452411,0.4338669753514913,0.0333129604983542,0.1437061822843844,0.0247453136948867,0.351351849789874,0.380107069253898,0.0384878064318501,0.8974212229420131,0.7587656294252142,0.3609667678157573,0.1909090240588655,0.8235002662692911,0.0056513233957859,0.4137528335815487,0.0447477595589159,0.090296809216264,0.8557729722280043,0.0145902112202397,0.0522901531329165,0.0410676566814252,0.017271424783737,0.0062831682182966,0.1749161533205576,0.4879935073952651,0.1491770907959088,COP(=S)(OC)SCc1nnc(CC(C)C)o1,2,2.397,COP(=S)(OC)SCc1nnc(CC(C)C)o1
3887,0.5749421630416822,0.747563080682439,0.0276014964666759,0.2944498610020915,0.4750626738817707,0.0355865805740247,0.0660692158813396,0.0359044302072451,0.3488872071988548,0.4232469706812902,0.0294397524574623,1.0,0.7478759816294553,0.3574456431682385,0.2567092101147148,0.9507688219348176,0.0178361762441332,0.5467763534002381,0.0250426536879725,0.0703771873204076,0.856034667774201,0.053024411816075,0.0505596209614862,0.1271486882991464,0.0878874611577349,0.0192144197849934,0.2040105793427976,0.4879705133420852,0.1894405615044171,CC(C)NC(=O)N1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O,2,1.974670881,CC(C)NC(=O)N1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O
1025,0.9965223524736296,0.935338110909235,0.0,0.0218017775167776,0.3343196884589607,0.032587057488373,0.6409971746385139,0.0130723799572264,0.3524182482821885,0.4400955885585267,0.0372587571848905,1.0,0.804133144613544,0.3627064150029803,0.2763118338056708,0.4903472353512225,0.0191475108679993,0.6890171275517654,0.0,0.0280895348853616,0.9966138871594832,0.0,0.0347265398309009,,,0.0,0.2040345837082124,0.4131888588548861,0.0,C[Si](Cl)(Cl)CCC(F)(F)F,2,2.303683942,C[Si](Cl)(Cl)CCC(F)(F)F
4245,0.57474166819859,0.7439521940673703,0.01821097013005,0.2289929759226061,0.3614837019612164,0.0109284999221816,0.2091794965384406,0.0051008047451051,0.3490574484295037,0.5025551403172824,9.134120781371808e-05,1.0,0.752136358741792,0.3573895913308285,0.3450421462020795,0.9503842018142824,0.0057133850297982,0.4264230683336379,0.0165226917620013,0.0195670613903706,0.8580252490522682,0.0383171819804594,0.0251653414585484,0.0832281087273516,0.0406773778846502,0.0139159482636618,0.5908965420543079,0.4877818104136535,0.1148332675020716,O=c1[nH]c2cc(Br)ccc2o1,2,2.309261002,O=c1[nH]c2cc(Br)ccc2o1
122,0.615333058339737,0.7205059116114878,0.0393752845464082,0.1191905200575257,0.4127675415113474,0.0,0.1356641598273433,0.0276087333934136,0.3413619871111061,0.3711454756615288,0.0370485221266208,1.0,0.672273384828589,0.3622026938113322,0.2113928837453522,0.8490506070488343,0.0,0.5504584914534628,0.0448124135701585,0.0479191313002521,0.8556959743202768,0.0126890169052664,0.0517295587681247,,0.0345428495674741,0.0024334605870882,0.1745026072144821,0.5204068683864553,0.5700622993956828,CSc1nc(N=[N+]=[N-])nc(NC(C)C)n1,2,1.7964220640000002,CSc1nc(N=[N+]=[N-])nc(NC(C)C)n1
7350,0.6030371097064491,0.9409956266542134,0.0791662542805676,0.0322127436445094,0.6262731233886737,0.08031117961556,0.1359169451460489,0.04827830538795,0.3454975524122882,0.4543386599918127,0.0251455733569468,1.0,0.6786454275024577,0.3559430951684535,0.2913818611392293,0.8461916088062343,0.0337026073167347,0.5207761355193965,0.0748370180133258,0.0471268450854866,0.8561657440411853,0.0687029133191013,0.088215614251309,0.565491990312767,0.1998087060339197,0.03488970192431,0.1745517069012189,0.4878450088291574,0.1580376639663148,O=C1C=CC(N=Nc2ccc(N=Nc3ccc(-c4ccc(N=NC5C=CC(=O)C(C(=O)O)=C5)cc4)cc3)c3ccc(S(=O)(=O)O)cc23)C=C1,3,1.952746606,O=C1C=CC(N=Nc2ccc(N=Nc3ccc(-c4ccc(N=NC5C=CC(=O)C(C(=O)O)=C5)cc4)cc3)c3ccc(S(=O)(=O)O)cc23)C=C1
6879,0.6089654307321204,0.7643827914349389,0.0568221857123062,0.3098339555026765,0.5520777164630233,0.0,0.0119543604688552,0.0407063917541088,0.3490717859465653,0.4357114570526795,0.038731355634728,1.0,0.6227887098364396,0.3565302554321793,0.2416764246039295,0.9465553059903296,0.0,0.5030146252996752,0.0515543901869578,0.0767670325442437,0.8556897904089544,0.0665921128230744,0.0663785621518965,0.3379826228215282,0.1566775071948538,0.0255418514506118,0.0348054669913557,0.4880195213281195,0.3553900032576399,CCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)nc2nc(N)[nH]n12,1,3.153786418,CCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)nc2nc(N)[nH]n12
10134,0.9967378907132216,0.9361864144431364,0.0259268789960212,0.2751354988665229,0.5044979532334769,0.1014751522535337,0.0106722850130316,0.0315437435252317,0.3488474130278058,0.4906904265156859,0.0485939376839908,1.0,0.7360881710027887,0.3575036139788661,0.216341802194909,0.9514115451809108,0.0522284288519567,0.4093036443322755,0.0235232844237711,0.0,0.9967433174816112,0.0117206941246719,0.0591459021140399,0.0523940054077374,0.2199683545828052,0.0030418257338603,0.0608895280133381,0.4130783962934928,0.0514558144127613,COC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C(=O)OC)c1CC(C)C,2,2.415074499,COC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C(=O)OC)c1CC(C)C
9532,0.5769657122924785,0.9352104457095506,0.0094182386824758,0.2468099795099529,0.2707471917108931,0.0,0.0663059092138941,0.010387105783961,0.325383754082392,0.3663202614858416,0.0064855813891199,1.0,0.7369138499073417,0.3622825910572197,0.4139746540730747,0.9744766522799176,0.0043012248624508,0.5162435231062452,0.0085451051525655,0.0,0.7230944557828799,0.0,0.0223000066148391,,,0.0,0.204022470835802,0.5348788468261565,0.1500121476889789,N#CC(Cl)(Cl)CCl,1,2.898766306,N#CC(Cl)(Cl)CCl
10031,0.588790356371321,0.7641706350391589,0.011274965854431,0.3187849104952552,0.500812057243838,0.0118621935246749,0.0120416014389637,0.0431950675231805,0.3473218125184718,0.358463569822403,0.0103079165089854,1.0,0.5458070515207567,0.3564305722022398,0.1998158963983968,0.9460698113614812,0.0,0.4799418783829649,0.0102297013343869,0.1339332445138936,0.855652099840685,0.0483433076865337,0.0272544180937061,0.2438434157134539,0.0654095241471157,0.0277927966693122,0.0348051793928906,0.488020617188144,0.1690542987623832,CC(=O)N(CCN(C)C)n1cc(-c2ccccc2)c2ccccc21,2,2.465685616,CC(=O)N(CCN(C)C)n1cc(-c2ccccc2)c2ccccc21
3980,0.9956565091814789,0.9599758357889844,0.0288327164037292,0.233776467625286,0.54923062394381,0.0706598326663102,0.0660248373129657,0.0524444903662666,0.3488606312419291,0.3702467610393436,0.1409873541026854,1.0,0.587121323019034,0.3579661120965715,0.1814604144697806,0.9535097062407704,0.0456715843501704,0.5170948208007603,0.0261597313266643,0.1013574721288205,0.9951927985731084,0.1549356489587407,0.042821832104442,0.2258407484488249,0.0848822163607526,0.0887069172998176,0.2040017897052656,0.4132594674069624,0.0,CC1(C)OC2CC3C4CCC5=CC(=O)CCC5(C)C4(F)C(O)CC3(C)C2(C(=O)CCl)O1,3,1.782917679,CC1(C)OC2CC3C4CCC5=CC(=O)CCC5(C)C4(F)C(O)CC3(C)C2(C(=O)CCl)O1
11038,0.5815817168382187,0.7553806737093712,0.0318771155406876,0.3298369225469557,0.4166940436928249,0.0359051807737709,0.0111519245967574,0.0290600677635964,0.3472383791840896,0.4359581709689771,9.134120781371808e-05,1.0,0.7088433795875766,0.3570477203300764,0.290107888381164,0.9490620507586492,0.0166135706062925,0.5243622237877679,0.0289218943625293,0.0839096175617474,0.9952012974391716,0.0591477729105447,0.036839297240607,0.0998145112980487,0.0768312661215753,0.0233117012310067,0.034961110542706,0.485286230916776,0.1718730748082032,CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O,2,1.867040054,CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O
5614,0.4423450323214335,0.7526608701963504,0.0251786456580692,0.218348738648908,0.4822701843351668,0.0480779788084048,0.4201126301539626,0.0171051647851753,0.3468506254707028,0.4257122222092822,0.0103079165089854,1.0,0.6749369454557129,0.3572197489196577,0.381104286310485,0.865149681971282,0.0059250464290919,0.4145868967159023,0.0228444173057236,0.0399574290139391,0.8558605739049698,0.0297061494834615,0.0415840917026064,0.1912836511203577,0.148767087686331,0.0097704595929938,0.9999738165255624,0.4879093841566945,0.0,CC(=O)c1ccc(Oc2c(I)cc(C(=O)O)cc2I)cc1I,2,2.139293749,CC(=O)c1ccc(Oc2c(I)cc(C(=O)O)cc2I)cc1I
411,0.5742202053194452,0.705542305802347,0.0135275836813871,0.3155009207045024,0.4344442188019056,0.035158504085343,0.0040459553846303,0.0897378332096477,0.6508160951237231,0.2770421305342707,9.134120781371808e-05,1.0,0.5688046178266993,0.3638041112299433,0.1207014784371194,0.982309230426986,0.0,0.495700632900268,0.0122734864675562,0.1717903167317382,0.8535545974822271,0.0126890169052664,0.0345867114098942,,,0.0198691224917996,0.0347718393076448,0.4881905799093731,0.1618684579662873,C1CN(CCOCCN2CCOCC2)CCO1,2,1.985208613,C1CN(CCOCCN2CCOCC2)CCO1
1872,0.5748642974275049,0.937880816256893,0.0233140006730141,0.0242833158671047,0.3824259232625274,0.0351207343328839,0.1391548452347791,0.0306416890841307,0.351357339668029,0.4519359134373406,0.0190403006249754,0.8597646441932458,0.806958794134449,0.361964738321618,0.1895088895944123,0.8417353469176218,0.0066715834648809,0.545130404376846,0.0337637614266984,0.0849167587805549,0.8541546642237849,0.0,0.043309899744703,0.0213118718430335,,0.0,0.2040017865970476,0.4881193799640142,0.0943472674535126,COP(=O)(/N=C(\O)CCCCl)SC,0,4.913227336,COP(=O)(N=C(O)CCCCl)SC
11631,0.441423302974786,0.7399316817609443,0.0227755893822126,0.3374104985220344,0.340247671519961,0.0371303743192227,0.0109241964282527,0.016741385353028,0.3418357135505601,0.3873837230469049,9.134120781371808e-05,1.0,0.5865663446288144,0.3572402455712842,0.2499457298198269,0.949905147115215,0.0,0.5418823388567425,0.0206641403710421,0.0265388823119662,0.8546121371162947,0.0161929921688284,0.0173979821613378,0.0943418529746222,0.0239506741958061,0.0052359735152472,0.0348077842544527,0.4880069632887825,0.0,O=Cc1ccc(O)cc1O,1,2.538202867,O=Cc1ccc(O)cc1O
3159,0.5742477490636355,0.7664343459478842,0.0305429640333339,0.3093650120379176,0.5141417479438581,0.0361966807167295,0.0120391265997124,0.0600520704656214,0.3417605441077276,0.457838173968451,0.0294397524574623,1.0,0.5828220061871573,0.3563220313669142,0.1827685576388845,0.9453783762068024,0.0055838759325439,0.4062404869513669,0.0277114275964871,0.2705701192453299,0.8580195057188823,0.0411513030682464,0.0390910868777326,0.2330063603925474,0.1433879019087247,0.0180161125777979,0.0348861789224957,0.4877660087154402,0.1066069605942696,C=CCc1c(O)c(CN2CCN(CCO)CC2)cc2c(C)cc(=O)oc12,2,2.054726963,C=CCc1c(O)c(CN2CCN(CCO)CC2)cc2c(C)cc(=O)oc12
11519,0.5732477129904499,0.9410126282315548,0.0318256497555375,0.0322115816106487,0.3877042649776969,0.0320905086442613,0.1359166067584014,0.013174307200049,0.3457378753118031,0.4550002207794655,0.0073150520623366,1.0,0.8916015911538417,0.3574385754498301,0.3317045554761841,0.84619354789287,0.0149022933171229,0.5672766266442264,0.0318852032111491,0.0,0.8550249227596396,0.017094017094017,0.0413494705434906,0.0730229006955013,0.0479013483916122,0.0045344860777466,0.204010605718073,0.4879634315302731,0.0846596359445475,Nc1cc(Cl)c(Cl)cc1S(=O)(=O)O,3,1.508903029,Nc1cc(Cl)c(Cl)cc1S(=O)(=O)O
5987,0.5741102169503696,0.7346107213002379,0.0285793463845285,0.2224907745372029,0.3522285692059947,0.0237243870493498,0.2091794196739432,0.0170105365268183,0.3472466619967406,0.4025520359552906,0.0276474062072049,1.0,0.7181493572420754,0.3609668822142972,0.1792998632647612,0.9675709956943228,0.0118497788694004,0.5573479628039634,0.0259298503978017,0.0,0.8558254854366943,0.0,0.0290481522289021,,0.0456588129002588,0.0,0.5908965420065293,0.4879712276172967,0.2049056116885042,CC(C)C(Br)C(=O)NC(N)=O,2,2.348441167,CC(C)C(Br)C(=O)NC(N)=O
707,0.5735981218647812,0.9356392328620864,0.0157247768166432,0.0270385603999893,0.4071020959572411,0.0328512176329117,0.6409655454096121,0.043756403812437,0.3524254088865673,0.5142732042900018,0.0476499436532219,1.0,0.5728974241740129,0.3618993080081839,0.1192024118977697,0.4909026496291612,0.00873915549145,0.4816557511480268,0.0142669851475368,0.1197523623178442,0.8539363274735142,0.0,0.0327102274693455,,,0.0,0.1399243092943652,0.4882608856720062,0.082610210459534,CCCCNCCC[Si](OC)(OC)OC,3,1.371763031,CCCCNCCC[Si](OC)(OC)OC
5231,0.4429322908922637,0.740517456585072,0.0171697777073972,0.2649162484932821,0.3774440420168226,0.0354438884111308,0.0660275104471604,0.012131138249959,0.3489248902035446,0.4220919075933597,0.0190403006249754,1.0,0.6625478171066529,0.358875734210118,0.2675149552387199,0.9577036561566162,0.0118500928581839,0.4771932119799833,0.0155780248199565,0.0220150303718308,0.8573339230744575,0.049058538841028,0.0242663768161475,0.0998145112980487,0.0768312661215753,0.0269898754979845,0.2040017831957871,0.4879425019415532,0.0,O=C1OC(=O)C2CC(Cl)=CCC12,2,1.741,O=C1OC(=O)C2CC(Cl)=CCC12
2840,0.5768683586155896,0.7610913020087758,0.0199766424513549,0.2980116071688374,0.477327496738674,0.0117243775769159,0.0660274316603538,0.030266371853004,0.352652529044679,0.4639743869527284,9.134120781371808e-05,1.0,0.6398261829259284,0.3569984586853092,0.2586702345991178,0.9488504356364,0.0,0.2447724906561015,0.0181246744850128,0.0771434024410775,0.9951933368658328,0.0216648962018657,0.0321972959580188,0.2297816313586598,0.0936448175713002,0.0122172715355769,0.2040017865337627,0.487698935241503,0.1823435802199553,CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1,2,2.746800843,CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1
8762,0.5736084768652792,0.7078491098629948,0.0195292860112037,0.346405319997335,0.2677615743295912,0.0244962839219488,0.0082322264270928,0.0180002491457057,0.3417161200567825,0.3576831902576551,9.134120781371808e-05,1.0,0.6583267817980005,0.3596581179828357,0.156657713764131,0.9617587328972907,0.0,0.5578488894265483,0.0177187909699897,0.0,0.8556429465567341,0.0,0.0175892683945493,0.0182557251738753,,0.0,0.0348063835663892,0.488012424814243,0.168954742876058,C=CC(=O)NCO,1,2.412595876,C=CC(=O)NCO
8587,0.5741460267468315,0.7270246458346925,0.0228072606346127,0.299054037044041,0.4486161455732147,0.0363584774466237,0.0071437548147587,0.0359240765675979,0.3472521644465024,0.4217121478390392,0.1050527135947942,1.0,0.5182658869809077,0.3609886121318656,0.1168995679220573,0.9683405260594364,0.0059250464290919,0.5033932995853473,0.02069287548715,0.0589213878231765,0.8558296808897607,0.0,0.0239102094568372,0.0539049310804619,0.0048356959214902,0.0,0.0348431245365652,0.4879123456043773,0.0681808455875095,CCCCCCCCCCCC(=O)N(C)CC(=O)O,3,1.637661945,CCCCCCCCCCCC(=O)N(C)CC(=O)O
10188,0.577224049191259,0.733420032187965,0.0195965874225538,0.2860459444904351,0.4673898689295545,0.0238247070121791,0.0110840833942792,0.0352387157868396,0.3548466805543924,0.3689615015044971,0.0375217126358162,1.0,0.5693124531538529,0.3571599095610854,0.1875315798872927,0.949600608909372,0.0060587090966886,0.4478574036295791,0.0177798530917188,0.079509350596697,0.8572506684559722,0.0336489677235063,0.0268127898924491,0.1659829691417012,0.0426752498792811,0.0303678440692333,0.0348566643853815,0.4869006013973984,0.1326113759551903,OC(CN1CCCCC1)c1cc(-c2ccccc2)on1,2,2.138897903,OC(CN1CCCCC1)c1cc(-c2ccccc2)on1
2757,0.4408510657573605,0.9387818549602184,0.0146162829826401,0.028388965191271,0.5512255916687088,0.043801623510549,0.6409608718561655,0.0318570927912043,0.3524254231214862,0.6659031604043041,0.2694433481635213,1.0,0.4656180450343263,0.3607518774333013,0.1073733279736318,0.4911271542653134,0.0089808708801662,0.5051783385908307,0.0132612560837628,0.0,0.8547353164303072,0.0,0.0346929020274754,,,0.0,0.1399261059701717,0.488279730412557,0.0,CCCCC(C)(C)O[Si](OC(C)(C)CCCC)(OC(C)(C)CCCC)OC(C)(C)CCCC,3,1.68914996,CCCCC(C)(C)O[Si](OC(C)(C)CCCC)(OC(C)(C)CCCC)OC(C)(C)CCCC
2120,0.5761577739050929,0.7531891878917337,0.0138126249529879,0.3194589023968783,0.478611945550065,0.0118621935246749,0.0122216853056875,0.0155638132568524,0.3491770508933394,0.3556409104064524,0.0192231771562905,1.0,0.5473738166544462,0.3566265015781071,0.2628811697073462,0.9470039842955412,0.0,0.4779001566664896,0.0125321025125267,0.0785581194665064,0.8556429091806678,0.0596283077576076,0.0197650482466388,0.2868419362037434,0.0955372345353763,0.0394201370307009,0.0348050705376685,0.4880210312440699,0.1239662419038225,O=C(Cn1ccnc1)c1ccc2c(c1)Cc1ccccc1-2,2,1.780250825,O=C(Cn1ccnc1)c1ccc2c(c1)Cc1ccccc1-2
3420,0.4429620165583769,0.709893456607176,0.0312357726795858,0.2831931377556097,0.6642280207183237,0.0707450846593678,0.0097422017306347,0.0376934242552464,0.3488704733455986,0.4090212081756858,0.4376761471739855,1.0,0.439264323890643,0.3591371986818723,0.1159915837821934,0.9592939945592266,0.0060587090966886,0.41400262336647,0.0283400082613458,0.0842686046560849,0.8571761456563757,0.0,0.0376550029595222,0.2649653581646388,0.0233258526649072,0.0,0.0348772880447148,0.4878630223327086,0.0,CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,2,2.507674923,CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC
7463,0.5732483179911105,0.9414110402779649,0.0533502246679467,0.0320164249176457,0.4578199320995962,0.0641810172885227,0.1359578986665569,0.0262860389827854,0.3449566332479183,0.4592739296641291,0.0145387629168595,1.0,0.7702852447301954,0.355957582032735,0.2851737311918177,0.8460923370591954,0.0298045866342459,0.5609391698977302,0.0544243099082271,0.0720077784848557,0.8553377855610567,0.0242733170746908,0.0538992836681939,0.1491753280114143,0.0790736641433735,0.0097704595929938,0.1745610704526582,0.487823683794661,0.0584737476935079,Nc1cc(S(=O)(=O)O)c2cccc(S(=O)(=O)O)c2c1,3,1.4249919009999998,Nc1cc(S(=O)(=O)O)c2cccc(S(=O)(=O)O)c2c1
10319,0.5747717826830192,0.7373790159471948,0.0063857162651675,0.2289953800381579,0.4570702599305724,0.0,0.2091795512239437,0.0309188188853724,0.3529456798012132,0.3147357879956536,0.0182982050323845,1.0,0.540537346963825,0.3571836491476802,0.2082202378217149,0.9494479798455192,0.0,0.529301850629324,0.0057937177852409,0.0974756999477473,0.7151879625340457,0.0167359490870049,0.0192487078201325,0.1947193256920031,0.0391923478606474,0.011453671630525,0.5908965430743622,0.5354074917040945,0.1326841854417293,CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1,1,3.223092097,CN(C)CCC(c1ccc(Br)cc1)c1ccccn1
2337,0.5911432800965544,0.725464302387917,0.0129337476988855,0.284076652951015,0.3209322736647308,0.0,0.0065474315634695,0.0178496130084136,0.3418414813856972,0.2460672993499596,0.0476466162820331,1.0,0.5884086857234758,0.3613279759057449,0.1267500255122289,0.9701369353892488,0.0,0.5621965848514574,0.0117347030405344,0.0550633054280542,0.8586000303387243,0.0125062767852494,0.0190851211300963,0.0277427029091172,,0.0140495912501776,0.0349000358505678,0.4858770213386308,0.2792265906696416,C[C@H]1CCCCN1N=O,2,2.329652076,CC1CCCCN1N=O
8588,0.5758931603125854,0.7140730121090778,0.0143352006175894,0.328033718917104,0.2987700250050759,0.0,0.0094300158304051,0.0122439629163985,0.3491496524313253,0.3171219990466626,0.0197823962175663,1.0,0.5477532620785761,0.3585648657043156,0.1837366804905151,0.9566187761398632,0.0,0.5454791805010873,0.0130062319283058,0.0552769028001076,0.714704415895117,0.0146520146520146,0.0123484280158671,0.0511884289605477,0.0072535438822354,0.005735721609601,0.0176749971626038,0.5352265291269244,0.2905452852003697,CC1=CC(=N)N=CC1,2,1.85791117,CC1=CC(=N)N=CC1
7195,0.5735991010172012,0.7373468494611103,0.004762564579663,0.2717553370965456,0.5053340499961748,0.0,0.0114943103547303,0.0127861782699873,0.3548421210043085,0.2999951049254217,0.0942769192323467,1.0,0.425014800709593,0.3569777005800613,0.1601443293255349,0.9487320908080512,0.0,0.5951111293429497,0.0043210430847147,0.0523209873756009,0.5774917131630131,0.0167050473711174,0.0066685888162399,0.2923769808005254,0.0451377083680814,0.0361769503131263,0.0174592857084276,0.5356918892030538,0.0502095207457027,CC(CC1CCCCC1)NCCC(c1ccccc1)c1ccccc1,2,2.33540613,CC(CC1CCCCC1)NCCC(c1ccccc1)c1ccccc1
7042,0.9956563660546768,0.9351987961941176,0.0169639145667966,0.2601525532857,0.474674134406949,0.0343013552196864,0.0109719769099068,0.033059694959523,0.3524351875782884,0.3864525871023488,0.0397479994135888,1.0,0.6037696889683546,0.3572274392772404,0.1658829750196623,0.9499127108025626,0.0057740895981724,0.3793720459985122,0.0153912465652556,0.1098562105138165,0.995193131955687,0.0300168657763901,0.0322411007232222,0.1421687087978418,0.0654095241471157,0.0113196249829679,0.0608287798085793,0.4132595652621278,0.1208019707810538,CCOC(C1=NCC(C)(C)CN1)c1ccc(OC)c(F)c1,1,2.96374357,CCOC(C1=NCC(C)(C)CN1)c1ccc(OC)c(F)c1
11003,0.4394222033424271,0.5136774282985921,0.008008867950672,0.2981258979169527,0.4280113563803355,0.0126340903972739,0.0073321202090322,0.0119034857091006,0.3524254231372976,0.2290315987153134,0.1429506324291177,1.0,0.3997682948068288,0.360920797488217,0.0893177329666687,0.968016436638487,0.0,0.697587025574406,0.0072663924857671,0.0289035036829259,0.7110142665712623,0.0,0.0056720668050891,,,0.0,0.0347353205419635,0.4883122212687432,0.0,CCCCCCCCCCCCCCCCO,2,1.756227885,CCCCCCCCCCCCCCCCO
2649,0.5760861651550389,0.7270350103672522,0.037126625626002,0.1176967503385305,0.4073753439927313,0.0356930943030305,0.135645329319469,0.0297237083120048,0.3472589627649795,0.4818468603175317,0.0377457108392592,1.0,0.7156339330639077,0.3618429399232034,0.1679104756991292,0.849356934745365,0.0119114438038247,0.5443840939653892,0.0427722203265027,0.0308318529378149,0.856888413868473,0.0,0.0427409804952667,0.0210798956867775,0.0305022958324329,0.0,0.1745016969080128,0.4876654535328503,0.2296060729162932,CCC(S/C(C)=N\OC(=O)NC)C(N)=O,0,4.218999999999999,CCC(SC(C)=NOC(=O)NC)C(N)=O
2618,0.5959018197145098,0.9378702037765626,0.0247748371899681,0.0212418286683567,0.4635843371761255,0.0335766908642588,0.1429070367391012,0.02912259106214,0.3490118712971494,0.4707345796731557,0.0469717102681117,0.8654965117267348,0.7530500381173024,0.3591903958060766,0.1957541502072812,0.8269887757216797,0.006668792743928,0.4522782235425489,0.0466155421059247,0.0824839802612221,0.8557445444886308,0.0166750357136659,0.0588999188790983,0.0312017366365502,0.0349164124699611,0.0031415841091483,0.1748349829111156,0.4879924830128229,0.1283662754431414,CCOP(=S)(Oc1cnn(C)c(=O)c1SC)OC(C)C,0,3.927,CCOP(=S)(Oc1cnn(C)c(=O)c1SC)OC(C)C
6001,0.4400438056482272,0.7120847565690451,0.00365407074566,0.2289977065607652,0.3204701572930655,0.011719501361781,0.2091794893782816,0.0072497633910528,0.3526843357688706,0.3366574989038787,9.134120781371808e-05,1.0,0.6015004005722455,0.3574621530742601,0.2578705775259941,0.9506754549857418,0.0,0.3751080085841415,0.0033153140209407,0.0195670613903706,0.8535868665067151,0.0125062767852494,0.0120794555789596,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.5908965417827232,0.4882213214268069,0.0,COc1ccc(Br)cc1,2,1.986142932,COc1ccc(Br)cc1
2079,0.5732580513054535,0.7464063439287872,0.0311249232961855,0.295424324508477,0.435100318710178,0.0471633897729119,0.0660273019196342,0.0184268303756598,0.3472282395371988,0.4685349306257674,0.0295314241124171,1.0,0.6961635016564469,0.3572519322782408,0.2310725399662258,0.949872499627318,0.011973108738249,0.4156324893207526,0.0282394353549684,0.0219728006738215,0.8569112581088099,0.01366484520812,0.036074882651771,0.0970875502511048,0.0803187759551967,0.0052359735152472,0.2040017851672796,0.487863080376495,0.0625751944339534,CC(C)OC(=O)c1cc(Cl)ccc1OC(N)=O,2,2.013128905,CC(C)OC(=O)c1cc(Cl)ccc1OC(N)=O
831,0.5753276375207272,0.7277594399110318,0.0345097883964449,0.0623840403412416,0.2406707098182033,0.0216772473589736,0.1357569440184073,0.0141434965454847,0.3463792544348396,0.3893974036964993,9.134120781371808e-05,1.0,0.8268787252021509,0.3665165845786919,0.1997453369315026,0.8483991644058512,0.0161276245493829,0.5985116889634503,0.0382105206443849,0.0,0.8537072438207192,0.0,0.0285320361917434,,,0.0,0.1745277993068015,0.4881531790467773,0.3466261210386924,N=C(N)S(=O)O,2,1.872546068,N=C(N)S(=O)O
100,0.4401973904661385,0.7107049266815194,0.0153170094419921,0.3216352002444113,0.3845000761826608,0.0360730931208359,0.0106780767646302,0.031939880131129,0.3527091301858401,0.3348402352240804,9.134120781371808e-05,1.0,0.5355225720483052,0.3574631244853129,0.1691758605180305,0.9510662564272012,0.0,0.3827088718054825,0.0138970205276485,0.0,0.853666543234832,0.0063445084526332,0.0189288261634212,0.049503025134046,,0.0069812980203296,0.0347684393052685,0.488189013714545,0.0,OCCOCCOc1ccccc1,2,1.764217605,OCCOCCOc1ccccc1
285,0.4407307142887271,0.9378569754812828,0.0067578534808685,0.0177187421095464,0.3359598030778676,0.0112944136475237,0.1406281869355856,0.0179225053832039,0.3514707009987518,0.3278180654359178,0.0307410671113289,0.9146078915790216,0.6232315990926365,0.3637782621440048,0.1529153742360505,0.8358569038121616,0.0055045055572039,0.5216163771272799,0.0278299599504319,0.0269568595487852,0.8536796707919025,0.0,0.0257989962295032,,,0.0,0.1746640745278634,0.4881799958681301,0.0,CCSP(=O)(CC)SCC,0,3.820186129,CCSP(=O)(CC)SCC
1874,0.5742245417077638,0.9384277214862948,0.1016765969239295,0.0296996582077821,0.5064939611847258,0.1546662995760021,0.1359217372620429,0.0995240580703003,0.3486661280769095,0.4565754133994053,0.0090982735100735,0.1297498642288849,0.7486251980305774,0.362625322291826,0.1729099449030347,0.8680207493985374,0.0741659039421467,0.5678116639934054,0.1063450728255598,0.0572634389105794,0.8541619299416917,0.0,0.1154459338707294,0.0372352698180753,,0.0,0.1651113410623744,0.4879983098927508,0.1045869979641291,O=P(O)(O)CN(CC(O)CN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O,2,2.0350572330000003,O=P(O)(O)CN(CC(O)CN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O
8022,0.6024253002296212,0.7078193647098373,0.0439042736396207,0.3880452174300752,0.2919750110318114,0.0237243870493498,0.0004635576288797,0.0122561022905229,0.3468175166469634,0.4383294941936132,9.134120781371808e-05,1.0,0.7475267506214778,0.3666862564070147,0.2067015239304707,0.9957383931060516,0.0119727947494655,0.5760079676618312,0.0398340547044772,0.0,0.8558345282875549,0.0,0.0350713433491386,,0.0048356959214902,0.0,0.0348149911070244,0.4879698788364164,0.5618951475196882,NC(=O)N=NC(N)=O,3,1.254323244,NC(=O)N=NC(N)=O
588,0.1395196963605156,0.7286343345714575,0.0,0.2761157534893806,0.3754419151059954,0.0,0.011021712384389,6.257541731269304e-05,0.6192056285812871,0.2843486554283266,0.056196123866708,1.0,0.3839263861580276,0.3572056453461131,0.1624618733913121,0.9498467600940512,0.0,0.6001503695409289,0.0,0.0,0.5759510756612619,0.0103605389184842,0.0,0.1225066638557362,0.0145070877644708,0.0291956522927966,0.0027259674089086,0.7857481812120639,0.0,c1ccc(C2CCCCC2)cc1,2,1.7653345480000002,c1ccc(C2CCCCC2)cc1
110,0.4399135417847444,0.7300037521658606,0.00365407074566,0.2270825623292955,0.4565942116557463,0.011719501361781,0.2091794378642592,0.0121294814454369,0.3524353957172513,0.3065894799039549,0.0848941111787206,1.0,0.4838417473894746,0.3570304210850701,0.1648481887090605,0.9489795550611252,0.0,0.5004701983016013,0.0033153140209407,0.0522213511292172,0.8533590424142519,0.0188198835219952,0.0124519649481743,0.2071423152706452,0.0349164124699611,0.0217539019827372,0.5908965429795362,0.4882403783464129,0.0,CCCCOC(CBr)c1ccc(C2CCCC2)cc1,1,3.114330704,CCCCOC(CBr)c1ccc(C2CCCC2)cc1
5262,0.441406501603558,0.9349726987888796,0.0147667214315406,0.2658200611910669,0.4108803392743215,0.0244962839219488,0.0097200359529535,0.0172412916764642,0.3418263442684303,0.3192494265806256,0.0856362067713114,1.0,0.4690575440755698,0.3584221877975841,0.1309671509750878,0.955790901077927,0.0055595223406923,0.5334823308514819,0.013397747885275,0.0258894014028364,0.8546105160991021,0.0103605389184842,0.0113336090399585,0.1055685471015565,0.0048356959214902,0.0128254634190825,0.0348062229097304,0.4880127061489624,0.0,CC(C)(O)CCCC1=CCC(C=O)CC1,2,1.813,CC(C)(O)CCCC1=CCC(C=O)CC1
11302,0.5749588843311069,0.9361217311014424,0.0114887468081315,0.1112255450359677,0.5080624529118409,0.0,0.1360384641038198,0.019489162185469,0.3534060551602913,0.3668203198052832,0.0517213095475301,1.0,0.6418345975733948,0.3574128343723426,0.2814368534539778,0.8440752447697207,0.0,0.5602763617228996,0.0488856162784432,0.1287699737827333,0.7169905004335301,0.0699248268001795,0.0486716935095311,0.1383159828760144,0.0587392642786076,0.0830082013379218,0.1745431039392515,0.5353768201067309,0.1591783204088485,CC(C)(C)N(Sc1nc2ccccc2s1)Sc1nc2ccccc2s1,3,1.810026407,CC(C)(C)N(Sc1nc2ccccc2s1)Sc1nc2ccccc2s1
4346,0.4428551669225247,0.940118982744165,0.0244779191987173,0.0212408334083304,0.3950944351615846,0.0544032134348342,0.1429069791640627,0.0412561218485642,0.3467480141016748,0.4284085698575341,0.0103079165089854,0.8760993210723973,0.7143109375480222,0.3637784970257215,0.1719036267246166,0.8269885745199664,0.0164331084819162,0.5121657755262724,0.0402686733356081,0.0873746114050403,0.8551370414667326,0.0,0.0503518799367867,,,0.0,0.1748350501683643,0.4879419562579324,0.0,CCS(=O)(=O)CCOP(=S)(OC)OC,1,2.719810073,CCS(=O)(=O)CCOP(=S)(OC)OC
12986,0.4395921383916512,0.7586753427744607,0.016017735901344,0.2789017195581888,0.4829632872203591,0.0252681807945478,0.0119173348799799,0.0103867997195363,0.3525709259448059,0.3449260134093927,0.0788555612468242,1.0,0.4662245766021149,0.3566298789302354,0.1720309151519962,0.9469887274518096,0.0,0.5896870465008971,0.0145327849715342,0.0745668990617185,0.7124197098895964,0.0349435923730366,0.0117760482904261,0.2357212009724797,0.1944707404104063,0.0090689721554932,0.0347446839957257,0.4882607460999746,0.0,CCCC(c1cc(C)cc(C)c1O)c1cc(C)cc(C)c1O,3,1.734473968,CCCC(c1cc(C)cc(C)c1O)c1cc(C)cc(C)c1O
11783,0.5732481178945588,0.9365979388384594,0.0699182485797422,0.2593564769702444,0.5736158864090221,0.1095619448866825,0.0121292784839958,0.0687185469461281,0.3471790666251191,0.4150876320201332,0.1024303056881833,1.0,0.6027458699619275,0.3564264686810907,0.220535728459175,0.9459055198020446,0.0709841608113056,0.5147409263862937,0.0634363606975449,0.2080551859466136,0.8560906755225763,0.0704416925742328,0.0608786163739777,0.3139506977054661,0.469973181206831,0.027682968846816,0.034854638775294,0.4879714647838675,0.0305781964272744,CC(=O)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1ccccc1C3=O,0,4.961993255,CC(=O)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1ccccc1C3=O
3230,0.4421527680190191,0.7078349556372036,0.0140659949721886,0.0546683054390807,0.5302497993034782,0.0336788742236962,0.1356944164867958,0.0134201716986649,0.3491173280051113,0.5171250367504374,0.2289630453989365,1.0,0.4577952562197661,0.3609690098281587,0.1010384204161865,0.8703341149544516,0.0081936662536493,0.5404526811297737,0.0211921481295235,0.0,0.8545661496851557,0.0,0.0260574292701766,,,0.0,0.1650763838677087,0.4881257948968538,0.0,CCCCCCCCCCCCCO[PH](=O)OCCCCCCCCCCCCC,3,1.649969608,CCCCCCCCCCCCCO[PH](=O)OCCCCCCCCCCCCC
10161,0.5742363065853409,0.7520467340756889,0.002565371444407,0.1188470952357406,0.4851973649677983,0.0,0.1356457935883611,0.0309714164012571,0.3524658694710774,0.3293670689782589,0.0541037494676799,1.0,0.5195836936923236,0.3574209327895606,0.1914849608492045,0.8492505340077704,0.0,0.4954465508205807,0.0114150248738348,0.0978964074644889,0.7138340100066665,0.0329187911945135,0.0215574878725504,0.2248852457950419,0.0616756505584493,0.0195428838084158,0.1745017001320974,0.5355355090140091,0.1248990927825596,CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21,2,2.264376084,CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21
6013,0.442271642570508,0.7272367066506228,0.0104119242265286,0.2778288506831111,0.504476209533841,0.0235816948864559,0.0076605985488141,0.0127756549743119,0.3491200998166811,0.3926807663492764,0.2012817018657847,1.0,0.4180255570060848,0.36074212092635,0.1000616093512355,0.9670186656283496,0.0,0.4104903786069791,0.0094466694204486,0.0,0.8565205158352328,0.0,0.0124741816748057,0.0795066030456448,0.0145070877644708,0.0,0.0348393364946165,0.4879541622408335,0.0,CCCCCCCCCCCCCCCCOC(=O)C(CC)CCCC,2,2.127118936,CCCCCCCCCCCCCCCCOC(=O)C(CC)CCCC
12896,0.9958091586157544,0.7503439802198233,0.0410459431105128,0.3333907500578701,0.4959071856822877,0.0580831824388725,0.0107558265983129,0.0281678186731118,0.3472539134930246,0.430857721891039,0.0103079165089854,1.0,0.7548966639469619,0.3574335823798657,0.2631633573211276,0.9509934991284584,0.0234596230001695,0.5397254401182323,0.0372407104757457,0.078529501029868,0.9953486710054464,0.0246523367723394,0.0556433241210856,0.1470554650704306,0.1030960564029878,0.0099191705986397,0.0608378162848368,0.4132079116402035,0.2094507814784087,C/C(=N\NC(=O)Nc1cc(F)cc(F)c1)c1ncccc1C(=O)O,2,2.005599052,CC(=NNC(=O)Nc1cc(F)cc(F)c1)c1ncccc1C(=O)O
2847,0.9956564660781242,0.9365945551357522,0.0160494071537441,0.2289936424029804,0.5122016456273659,0.0353586364180732,0.2091795896383994,0.0358721178429913,0.3491334201042124,0.3489419586679637,0.0462540967518062,1.0,0.6110876595323417,0.3572039552799184,0.2175384789204197,0.9495171837221732,0.0055595223406923,0.5276860667579713,0.014561520087642,0.1292587840157527,0.9951927063556648,0.037038447682563,0.0309165788166207,0.2127297232221222,0.0241341548584259,0.0242592658094324,0.5908965440056085,0.4132595507406413,0.0534235488182016,O=C(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(F)cc1,1,3.068487673,O=C(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(F)cc1
7411,0.9965238255015948,0.9361536954565868,0.0455115896989251,0.2758474178180649,0.4762261978280256,0.0569486449372152,0.0660273233487918,0.0200928370484704,0.346850775429076,0.5138121665709823,0.0194215811479027,1.0,0.916723816495316,0.3570877292115338,0.3348494007460909,0.9493715374347697,0.0489127642819528,0.5246743688841595,0.0412923618469495,0.0,0.9967232328488586,0.0465483286502385,0.0727146635275299,,0.1578272880352551,0.012526341759891,0.2040017872885189,0.4131881295042068,0.2435371385357503,Cc1c(Cl)c([N+](=O)[O-])c2nc(C(F)(F)F)[nH]c2c1[N+](=O)[O-],1,3.490161892,Cc1c(Cl)c([N+](=O)[O-])c2nc(C(F)(F)F)[nH]c2c1[N+](=O)[O-]
5467,0.4413923787538962,0.7156383133468992,0.0067578534808685,0.3048444778802284,0.4111070059521428,0.0118621935246749,0.0112590454599016,0.0064171610508044,0.3418376233372463,0.3436292518784671,0.0482058353433089,1.0,0.4499464161251141,0.3570197372004131,0.1724981059102815,0.948930460567184,0.0,0.539105912367355,0.0061313553995079,0.0,0.8546120130345756,0.0063445084526332,0.0057635129021436,0.1185098795445041,0.0072535438822354,0.0069812980203296,0.0348049643413587,0.4880212212073032,0.0,CCCCCC(C=O)=Cc1ccccc1,2,1.7754055830000002,CCCCCC(C=O)=Cc1ccccc1
11931,0.5761014172464811,0.7372268967151566,0.0281082365050772,0.1191744567595466,0.3956110816447488,0.0356930943030305,0.1356642278475598,0.0499425057755308,0.3488555087804159,0.4820271061039531,9.134120781371808e-05,1.0,0.7377269407819909,0.3635354520284021,0.1760372589829293,0.84903449458535,0.006048062309157,0.4981839163716537,0.0345898960147985,0.0924955588134447,0.8568933305331617,0.0,0.0435649485240346,,0.0190096627068851,0.0,0.1745026068927062,0.4876656960513942,0.2593797874044348,CNC(=O)ON=C(SC)C(=O)N(C)C,0,4.863850039,CNC(=O)ON=C(SC)C(=O)N(C)C
8787,0.5732471967245492,0.7461283035217106,0.0103010748431283,0.3324389900469061,0.3899922094279663,0.0,0.0116820880216476,6.257541731269304e-05,0.3548298366951569,0.3185721282965728,9.134120781371808e-05,1.0,0.470311365606498,0.3566863210236853,0.2330151450511945,0.947333976075783,0.0,0.5942728463248773,0.0093460965140712,0.0492196822288101,0.5978027763483125,0.0167359490870049,0.0058928029216778,0.1471574503439097,0.0345428495674741,0.0130272794573251,0.0174252672219661,0.5357765281678692,0.0853239022468638,Nc1ccccc1-c1ccccc1,2,1.859253798,Nc1ccccc1-c1ccccc1
3977,0.5818415108954993,0.7549781606166046,0.0444585205566222,0.3242816025179265,0.4008865891197294,0.0243615874488421,0.0109824179788696,0.0100163783928855,0.3468508863715378,0.4763575216830069,0.0103079165089854,1.0,0.7456079705468394,0.3571568057010706,0.2450256539634666,0.9497358617077422,0.0097736152339144,0.5244710943233255,0.0403369192363642,0.0514198157113353,0.9953570587361604,0.0154075728370171,0.0418993668127148,0.0659836393778577,0.0512502846513989,0.0045344860777466,0.0349775047368582,0.4852275402293259,0.2583697121011736,Cc1c(N)cc([N+](=O)[O-])cc1[N+](=O)[O-],2,2.150534008,Cc1c(N)cc([N+](=O)[O-])cc1[N+](=O)[O-]
7501,0.5956420968099494,0.7620151642580333,0.0284170312159781,0.3211065283177418,0.4299746043853424,0.0111906166149052,0.011275988774161,0.0155837314916822,0.349108760966337,0.4752913960204802,9.134120781371808e-05,1.0,0.670623729402721,0.3570060409733984,0.2973410674415151,0.948929872546908,0.0,0.448068143568353,0.0257825829277491,0.024338748829441,0.8567788130904906,0.0411391123061103,0.032976777484215,0.1240645377688235,0.0823457121221682,0.015758845363791,0.0348578630775753,0.4869003940558652,0.2390367618777354,O=c1[nH]nc(-c2ccccc2)c2conc12,2,2.328779052,O=c1[nH]nc(-c2ccccc2)c2conc12
10541,0.5826428744898291,0.7304322008504236,0.0378115164591539,0.2918472161573565,0.412043664703833,0.0367343360011809,0.0109540650932794,0.0101814640010908,0.3468393742398568,0.4215219920837634,0.0193148488112453,1.0,0.7189186224508963,0.3572219055256294,0.2404313489338354,0.9499552466978632,0.0159944214927846,0.5243669839240732,0.0343061367432337,0.0530777646239325,0.9953587167986166,0.0084593446035109,0.0423215616275844,0.0912074114891395,0.0190096627068851,0.0060459814369954,0.0350205045859687,0.4847843929168557,0.1667858550452721,CC(O[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1,2,1.996,CC(O[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1
10108,0.4415115222001946,0.9378560778559468,0.0104119242265286,0.0231724343760008,0.3353426763023782,0.02248664393561,0.1391715274024155,0.0192942197070898,0.3513583479366224,0.3700258988188868,0.029998971518738,0.895667043128397,0.6232315990926365,0.362508812971032,0.134499690451623,0.8416692902608033,0.0065219749053461,0.5193287465439995,0.0220577935022718,0.0832278337883744,0.854150438435372,0.0,0.0255976302049908,,,0.0,0.1745770942708234,0.4881447824427316,0.0,CCCSP(=O)(CC)OC,0,4.86266795,CCCSP(=O)(CC)OC
5513,0.4422527728143366,0.7294938776174964,0.0147667214315406,0.3503079126205512,0.3203385613453064,0.0244962839219488,0.0109027332946162,0.0112589689847476,0.3473831282947258,0.4213919860924326,9.134120781371808e-05,1.0,0.5570410521950523,0.3572670193167004,0.2472367648226049,0.9501155593669456,0.0059250464290919,0.5863664419439678,0.013397747885275,0.0,0.8556585148906567,0.0051802694592421,0.0113221428482595,0.0612533319278681,0.0145070877644708,0.0069812980203296,0.0348385389617546,0.4879530564732653,0.0,O=C(O)c1ccccc1,2,2.170343516,O=C(O)c1ccccc1
1811,0.5815900276031434,0.7470659727497856,0.027284783942675,0.1126688197898448,0.4158357710565921,0.012180793724421,0.1358733689173485,0.015115935560684,0.3473610096319956,0.4656089049820948,0.0103079165089854,1.0,0.7646956453196282,0.3583458539233914,0.2932992607638413,0.8450715448439065,0.0048868076169572,0.5287430406500861,0.0348987985129577,0.0785581194665064,0.9952010352570274,0.0344430964754214,0.0382350122514578,0.0670095789083674,0.0479013483916122,0.0352113739312289,0.1745125502346395,0.4852883493934443,0.2522410176933612,Cc1nc(-c2cccnc2)sc1[N+](=O)[O-],2,2.433708004,Cc1nc(-c2cccnc2)sc1[N+](=O)[O-]
4949,0.5740649293624298,0.7618616038305357,0.0252103169104693,0.2964549626528174,0.5137266901332952,0.0473060819358058,0.0660683448274618,0.0247186142113447,0.3488840836446503,0.4357493258593069,0.0482058353433089,1.0,0.662749665205455,0.3570564151094058,0.2603826854106175,0.9489724158277568,0.0059250464290919,0.4151570858393838,0.0228731524218314,0.0707347577287222,0.8566637406124548,0.0678955650797946,0.0433262374144082,0.2800664481497406,0.1579700908562102,0.035452120519699,0.2040105830101253,0.4879010600215611,0.0541121922867378,CCOC(=O)/C(Cl)=C/c1cc(N2C(=O)C3=C(CCCC3)C2=O)ccc1Cl,2,2.253353427,CCOC(=O)C(Cl)=Cc1cc(N2C(=O)C3=C(CCCC3)C2=O)ccc1Cl
752,0.5736098234112628,0.749424865274966,0.0268374275025238,0.2968049686042965,0.5062918432615127,0.0479352866455109,0.0660275223047852,0.0255705431344212,0.3491142458677518,0.4019395716068583,9.134120781371808e-05,1.0,0.6363139640189709,0.3559045591404361,0.2605224282221391,0.9434621205296528,0.0058633814946676,0.3773546614893139,0.0243494190118711,0.0265388823119662,0.8556781847756894,0.040215895085138,0.0371514681011145,0.2501124348329384,0.1573309331468803,0.0151149535924887,0.2040017882199566,0.4879990663454824,0.0510387530133873,COc1cc(OC)c(NC(=O)c2cc3ccccc3cc2O)cc1Cl,3,1.757682341,COc1cc(OC)c(NC(=O)c2cc3ccccc3cc2O)cc1Cl
4275,0.6089626337274006,0.7643846901133465,0.0465211108691779,0.3065024718282939,0.5574974896293335,0.0,0.0119614153049106,0.0407063917541088,0.3490715922371971,0.4339749627131504,0.0584224106444807,1.0,0.6043263353375484,0.3565302561885139,0.2313501907001809,0.9465553093508056,0.0,0.4987608158431059,0.0422082936728865,0.0767670325442437,0.8556898109955063,0.0665921128230744,0.0605213577828987,0.3556827459041492,0.1566775071948538,0.0278416506347594,0.0348054669650033,0.4880195587348958,0.3111897634393215,CCCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)nc2nc(C)[nH]n12,1,3.166835503,CCCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)nc2nc(C)[nH]n12
8090,0.5815748751505654,0.9365780890228352,0.024386864348067,0.2180129485679136,0.340581398112223,0.0356197964479831,0.2091794316653514,0.0297605689824317,0.34735080592256,0.4417297245365458,0.0066550365435856,1.0,0.7913049660672907,0.3626336684383471,0.2354146658464956,0.9750108052121176,0.0093020201781481,0.5164544787529838,0.0221260394030279,0.0912279248202536,0.995200906033654,0.0122566491390155,0.0368730130777621,,,0.0064127317095412,0.5908965419351022,0.485286462848235,0.1245595215838339,O=[N+]([O-])C1(Br)COCOC1,1,2.668322416,O=[N+]([O-])C1(Br)COCOC1
6749,0.4427967692939514,0.7258083604496699,0.0208238484530572,0.2615153762735184,0.3830563736128107,0.0471633897729119,0.0660763793852872,0.0298692573787739,0.3468285359298811,0.4294222430773837,0.0377403322436305,1.0,0.6975517267735653,0.362699050274324,0.218933714546013,0.9758509711378476,0.0234307027196851,0.4433936623325622,0.0188933388408972,0.0863029234655159,0.8569924887067545,0.0,0.0356751165455071,0.0217098382663068,0.0380193254137702,0.0,0.2040105903472452,0.487882553868635,0.0,CC(=O)OC(OC(C)=O)C(Cl)CCl,1,2.854797382,CC(=O)OC(OC(C)=O)C(Cl)CCl
6257,0.574200990065503,0.7078236168640933,0.0095251291593261,0.270075162442619,0.2924617834393019,0.0,0.1358644264919344,0.0184626540690826,0.3491315204871862,0.3045585218167755,0.0205244918101572,1.0,0.5808098562297673,0.3637010330650657,0.1276763036748948,0.8453305405580448,0.0,0.621631204218731,0.0201684596181821,0.0572634389105794,0.5897837286698553,0.0,0.0183807721388373,0.0129087470659252,,0.0,0.1745121535372266,0.5356361810137862,0.2975789499222968,CCNC(=S)NCC,1,2.621649484,CCNC(=S)NCC
2816,0.4418332525877111,0.7549604902481407,0.0202735604426057,0.2812479309854855,0.448121523696843,0.0355865805740247,0.066290393554227,0.0176011628185957,0.3485308141154572,0.4066112685264272,0.0095658209163945,1.0,0.6497334296469918,0.356975052009499,0.3246501095935574,0.9486453210279387,0.0173547595114042,0.5272598963497479,0.0183940661985237,0.048677497658882,0.8561067131044044,0.0251343803171769,0.0290244806473214,0.1848960415763578,0.1399420668643643,0.0099729615734309,0.2040149872281941,0.4879648165518797,0.0,O=C1C(=O)C(CC=C(Cl)Cl)C(=O)c2ccccc21,1,3.00324889,O=C1C(=O)C(CC=C(Cl)Cl)C(=O)c2ccccc21
11278,0.4416877323489665,0.7107498332825989,0.0119598566875828,0.3688588091104487,0.2754659032859279,0.0227906934468565,0.008917885691252,0.0064171610508044,0.3418448067657187,0.3983010993592462,9.134120781371808e-05,1.0,0.5825440524995611,0.3591508174087616,0.2596024215486077,0.9593195361310284,0.0,0.3759939471157403,0.0108510982202187,0.0,0.8552756897319879,0.0089724899003046,0.012266746022391,0.0365114503477506,,0.0049365231716593,0.0348176052388707,0.4879633261786789,0.0,O=Cc1ccco1,1,2.957349729,O=Cc1ccco1
2469,0.1778713549802308,0.5095735160954057,0.0,0.227285419298352,0.312211514660581,0.0,0.2091793760104521,0.0054506833047608,0.3524254269887923,0.1946099225088367,0.0671547947604707,1.0,0.430517944538309,0.3611755125287142,0.1147086230897446,0.9691959937362484,0.0,0.733831979952388,0.0,0.0233178474462912,0.3110494966939494,0.0,0.005666711714497,,,0.0,0.5908965416792182,0.7921013412993971,0.0,CCCCCCCCBr,3,1.585,CCCCCCCCBr
11833,0.5769785511818919,0.937950555936387,0.0253172073873196,0.2530086075534721,0.5519276739256324,0.0468780054471241,0.0113608077152491,0.0541209516194765,0.3253936641548371,0.3893537216302368,0.0569382194592989,1.0,0.5424209973134402,0.3571207103929422,0.1658933975309913,0.9493873002718232,0.0053748415262029,0.376119988019566,0.0229701334386954,0.0286317194552897,0.8541419290128416,0.0241391914755457,0.038028911163616,0.2363863241622562,0.0554253278719087,0.0104719470304945,0.0347872232775299,0.4881693287305209,0.0730620219823041,COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC,1,3.612316961,COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
9775,0.5742382467043179,0.9352022510542962,0.0163463251449949,0.2622203424874486,0.4917486285669078,0.0,0.007546005211613,0.0442034090869959,0.3524254231292245,0.2545016321974971,0.1351432204370336,1.0,0.4312460448985157,0.3607649325373758,0.0881363963605431,0.9672787047773492,0.0,0.5381818402000811,0.0148309118011529,0.1101266108561084,0.711819499314445,0.0,0.0193327734776817,0.0848516864718965,0.0018133859705588,0.0,0.0175162381165916,0.5355416428135316,0.1516264844013492,CCCCC(CC)CNCC(C)(N)CN(C)CC(CC)CCCC,2,2.533553458,CCCCC(CC)CNCC(C)(N)CN(C)CC(CC)CCCC
12374,0.5745823433758155,0.935421700131388,0.0,0.2554914500171101,0.4841192497144715,0.011091493833384,0.0111847288646161,0.0315667794509124,0.3555648335239542,0.3530921736431321,0.0846195629924507,1.0,0.4223385663381172,0.3571420633171489,0.1430495475831414,0.9495359733199544,0.0,0.52186262068959,0.0,0.0539789362881981,0.5774276419511332,0.0236254486018528,0.0076366428934854,0.2126908613438647,0.0345428495674741,0.0419274136946952,0.0175543756266303,0.5354555957549084,0.0653389192420449,C[N+]1(CCC(C2=CCCCC2)c2ccccc2)CCCCC1,2,2.244486684,C[N+]1(CCC(C2=CCCCC2)c2ccccc2)CCCCC1
7973,0.5769656048699001,0.7079089581049322,0.0174271066331479,0.3174577337939035,0.2677615743295913,0.0126340903972739,0.0091314143196304,0.0119034857091006,0.3253070271613117,0.3222747005981025,0.0095658209163945,1.0,0.613523275471339,0.3587932735977063,0.1765174531992336,0.9578438373758268,0.0,0.5105824416546265,0.0158114976383326,0.0813740170957379,0.7230983746152736,0.0,0.0112468027600284,0.0307370380080616,,0.0,0.0347352993494365,0.4883122616942988,0.1510350200720772,C=C(C#N)CCO,1,2.399,C=C(C#N)CCO
8407,0.573601971280522,0.7561956874455593,0.0127714325303351,0.2691099700553915,0.3874516349073115,0.0126340903972739,0.1358647182222649,0.0170715716751318,0.3491372457779578,0.3452289433465309,9.134120781371808e-05,1.0,0.7947009769636885,0.3572663621556273,0.3121223212159694,0.8452666828237126,0.0,0.6165912161966112,0.0231138090192345,0.024338748829441,0.7110170137778155,0.0154168328399009,0.029623159880486,0.084942586562536,0.0615483608011545,0.0052359735152472,0.2040105773302746,0.4883122231951501,0.0925498323166048,OCNC(=S)c1c(Cl)cccc1Cl,2,1.829070248,OCNC(=S)c1c(Cl)cccc1Cl
2826,0.5737684280622088,0.7143255085121542,0.0095251291593261,0.2788231971169585,0.4647666200173012,0.0,0.0109287364359209,0.006170181927118,0.352954203504627,0.3215253441022039,0.0491308074672149,1.0,0.4704288945375373,0.357412434407621,0.1701981668819314,0.9509710053797136,0.0,0.5926683048923749,0.0086420861694294,0.1010743861708717,0.5917556127971622,0.0167050473711174,0.0135540888092476,0.1729539232457941,0.0362339145096715,0.0130272794573251,0.0174707839761527,0.5356425392701395,0.1275652769292985,CC(C)CC(C)Nc1ccc(Nc2ccccc2)cc1,2,1.970000102,CC(C)CC(C)Nc1ccc(Nc2ccccc2)cc1
10039,0.5747175481150244,0.9378668222032012,0.0191690255151527,0.0293721371344443,0.4992507612713117,0.0336788742236962,0.1358898096268836,0.0184584010264573,0.351640004434176,0.428043257649379,0.0296169249830229,0.8598161981146628,0.6550468483055539,0.3570979213366093,0.2295081996045861,0.8449830483590551,0.0075394442534882,0.5287639680109698,0.0310590686230491,0.024338748829441,0.8546006379574288,0.0462735494760606,0.0401288902723069,0.2016014205372309,0.0552588208840253,0.0367500486372191,0.1745125631867226,0.4881258380220518,0.0543079650825693,CCOP(=O)(Cc1ccc(-c2nc3ccccc3s2)cc1)OCC,2,2.36626136,CCOP(=O)(Cc1ccc(-c2nc3ccccc3s2)cc1)OCC
9953,0.573606370303074,0.941226667854164,0.0182782715414002,0.0315737245851356,0.400984219968079,0.0208265225705754,0.1359127218442727,0.0156963866366326,0.3467749055510323,0.418675463475964,0.0073150520623366,1.0,0.8674808018850644,0.357465011735915,0.3381877133105802,0.8463991651775079,0.0099489743934044,0.54507274625864,0.0195937572960255,0.0,0.8550204709389871,0.017094017094017,0.0422186343385202,0.0730229006955013,0.0479013483916122,0.0045344860777466,0.2040193883725257,0.4879909229809135,0.0821487641793949,CNS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl,3,1.731060763,CNS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl
3517,0.4394278969036871,0.7395709601826661,0.008008867950672,0.2980392697607543,0.3209050782801613,0.0126340903972739,0.0660271836214969,0.0052246875684245,0.3543451502614699,0.339486618552568,0.0103079165089854,1.0,0.6015004005722455,0.3572119173603328,0.2458129489443606,0.9497017434833216,0.0,0.6170506953260607,0.0072663924857671,0.0219728006738215,0.7122058521213351,0.0179449798006093,0.0116089517515532,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.2040017818618109,0.4883122445641753,0.0,Cc1cc(Cl)ccc1O,2,1.81323329,Cc1cc(Cl)ccc1O
1612,0.9956557667648652,0.7353860839592996,0.0171697777073972,0.2909973708117331,0.3350561835203034,0.0463062409072552,0.0060694457786356,0.024860705105389,0.3472552907275942,0.4716452130821817,0.0296313346313199,1.0,0.6545979702992474,0.3617129728351934,0.1699001487168991,0.9712733340651096,0.0177913281260045,0.4135113049705355,0.0155780248199565,0.0,0.9950478061576792,0.0,0.0233765495772551,0.0134256379738498,0.0345428495674741,0.0,0.0608287544208919,0.4132596563811241,0.0,CCOC(=O)C(F)C(C)=O,1,2.92761377,CCOC(=O)C(F)C(C)=O
2238,0.4395920836356992,0.741657591737367,0.016017735901344,0.2979178105346291,0.4368571946526274,0.0252681807945478,0.0660677609386386,0.0103867997195363,0.3544934008592129,0.3522386557864786,0.0095658209163945,1.0,0.62142798583668,0.357024667797153,0.2913338654155383,0.948800325526732,0.0,0.6153704929650223,0.0145327849715342,0.0720351362330047,0.7123913106234224,0.0323859843376568,0.0234890303134009,0.2102592363360762,0.0766917088571814,0.0104719470304945,0.2040105757603874,0.4882607461240773,0.0,Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O,2,2.2521322980000003,Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O
11662,0.5732474406626558,0.740092238613756,0.0250677962746689,0.2969267802775757,0.3572010455893621,0.0244962839219488,0.066027202306676,0.0112589689847476,0.3473402041269312,0.42320059126843,9.134120781371808e-05,1.0,0.7409841991595086,0.3572387164632307,0.2763765798406036,0.9498945216701774,0.0059250464290919,0.5869714822835127,0.0227438443993462,0.0,0.8556586963173878,0.0154168328399009,0.0229712873977552,0.0912074114891395,0.0426752498792811,0.0052359735152472,0.2040017827381806,0.4879529520579186,0.0996550101945206,Nc1cc(C(=O)O)ccc1Cl,3,1.33138427,Nc1cc(C(=O)O)ccc1Cl
7946,0.5958608376481431,0.7433865716282444,0.02185316415606,0.2843674518201747,0.531541950423855,0.0118621935246749,0.0113262781398464,0.0330894592145916,0.3488470208260659,0.4178668981695634,0.0677034243544159,1.0,0.5569396014229806,0.3571413811859107,0.2033531608234214,0.9495634430815432,0.0,0.4910580709678041,0.0198272301144016,0.1037408030869362,0.8558483278324619,0.0251896231199953,0.0332830355555779,0.2655618982003054,0.0764200076126773,0.0175901849028566,0.0348151018601249,0.4879702879776715,0.1393269451744161,CC(C)N(C(=O)Cn1nc(-c2ccccc2)ccc1=O)C(C)Cc1ccccc1,2,2.33,CC(C)N(C(=O)Cn1nc(-c2ccccc2)ccc1=O)C(C)Cc1ccccc1
6441,0.5957502252207914,0.9361825956419384,0.0292167303390803,0.1184615567255382,0.4133290137609157,0.0,0.135645151293984,0.0209134134014754,0.3490269342990107,0.4453358497050648,0.0565567006050583,1.0,0.6668698397017981,0.359616508914825,0.1682347293307965,0.8493914939662396,0.0,0.525566063698,0.0355956250785725,0.0236892679203112,0.8556883746311996,0.0156635251828402,0.0386860491907012,0.0113236216196605,0.0239506741958061,0.0024334605870882,0.1745016962076504,0.4880197463702542,0.3302817849416596,CCSc1nnc(C(C)(C)C)c(=O)n1N,2,2.581119036,CCSc1nnc(C(C)(C)C)c(=O)n1N
6138,0.4414132356591758,0.7121898505676482,0.0147667214315406,0.3130461775189996,0.371413791999727,0.0244962839219488,0.0109594357428122,0.0110708833688522,0.3473416117028758,0.3317731836090276,0.0292568759261472,1.0,0.5163339811206057,0.3572334144476213,0.1900615128184775,0.949942383901564,0.0,0.519176726168852,0.013397747885275,0.0280895348853616,0.8556370185630451,0.0125062767852494,0.0114707978668344,0.1119373269827673,0.011514283189158,0.0060459814369954,0.0348063122323714,0.4880126446665116,0.0,CC(=O)CCc1ccc(O)cc1,2,2.094809801,CC(=O)CCc1ccc(O)cc1
3615,0.5749323676984035,0.7108943976635096,0.0048932084958134,0.2795539550506687,0.4014008761876494,0.0,0.0109152791026563,0.0124524286841486,0.6190305171817935,0.2999713266284995,0.0563790003980231,1.0,0.452377661273224,0.3572633752131838,0.1712275871868987,0.9501536857205148,0.0,0.5153698606345637,0.0044395754386595,0.0536189538875105,0.7139719762951338,0.0126890169052664,0.0067800342237367,0.1081992557420813,0.0048356959214902,0.0291956522927966,0.0175881818371703,0.5353709028750523,0.0911582533731706,C(=NC1CCCCC1)c1ccccc1,2,1.7839545980000002,C(=NC1CCCCC1)c1ccccc1
5210,0.5734027018728252,0.7497425509279027,0.0206021496862566,0.2524416188855782,0.3824889324002227,0.0,0.0090841029970769,0.0122777884369233,0.3545304956306477,0.2621801326092574,0.0558197813367473,1.0,0.4796836786201938,0.3601662362453806,0.1264237241050876,0.9643438607667106,0.0,0.7067707473251975,0.0186921930281424,0.0528631719455289,0.4595456234936919,0.1061512702860114,0.0118629647147832,0.145811312687392,0.1360111978789613,0.1303854963132144,0.0174346829615803,0.5357255260490268,0.1860819024602288,NC1CCC2C3CCC(C3N)C12,2,2.171,NC1CCC2C3CCC(C3N)C12
2068,0.57719017945559,0.7636576736605145,0.0420079574021655,0.2832683641343603,0.5166512569698345,0.0237243870493498,0.0116915282314582,0.017779391578312,0.3251927065333299,0.4086482908559863,9.134120781371808e-05,1.0,0.6111465337168585,0.3568403498345161,0.3295164298753867,0.948111667179828,0.0117374097768668,0.5130058832087188,0.038113539627521,0.0,0.8558297150710612,0.091699057965302,0.0371812584103058,0.3171139778608144,0.2359914279800744,0.0404843233805017,0.0348149327890622,0.487970874921966,0.1827310217341528,N#Cc1cccc(C2=NC(=O)C3=C(c4cccc(C#N)c4)NC(=O)C23)c1,3,1.733385875,N#Cc1cccc(C2=NC(=O)C3=C(c4cccc(C#N)c4)NC(=O)C23)c1
13274,0.5958615701277166,0.742949666567456,0.0291613056473801,0.2853874647498723,0.5428477205402398,0.0353011962482369,0.0113304321285255,0.0484806148282,0.3488453219516995,0.4187648569633757,0.0383550131047673,1.0,0.5951862634141453,0.3571413806142398,0.206360989925309,0.9495634388465036,0.0,0.3761203914385178,0.026457858156283,0.1081410700519867,0.8559053676887416,0.0315341315726286,0.0455929528393026,0.2598684306363459,0.0858161276493996,0.0158448603977742,0.0348221105321276,0.4879702862726315,0.1288348975044931,COc1ccc(CC(C)N(C)C(=O)Cn2nc(-c3ccccc3)ccc2=O)cc1OC,2,2.542,COc1ccc(CC(C)N(C)C(=O)Cn2nc(-c3ccccc3)ccc2=O)cc1OC
562,0.5736911716510618,0.7381903977222324,0.0448069043330232,0.2599733681629507,0.3829453804928283,0.0631704519863696,0.0065138922260652,0.0709739500627991,0.3524253791638687,0.3497042906837588,0.0361190704168532,1.0,0.6034720827075356,0.3613714263653495,0.1116418961822366,0.9699547477852338,0.0307927322394394,0.6600219746156979,0.0406530055135503,0.0286317194552897,0.711960570679146,0.0,0.0347638193619373,0.0466574788514509,0.0575264994862477,0.0,0.0347732640048216,0.4882576583919398,0.0887470605409737,CNCC(O)C(O)C(O)C(O)CO,3,1.415451922,CNCC(O)C(O)C(O)C(O)CO
2688,0.144145909347354,0.7340845315420191,0.0,0.3379763892180539,0.4493497853557854,0.0,0.0121343294821,6.257541731269304e-05,0.6191992894954034,0.3169772827785575,9.134120781371808e-05,1.0,0.3852790809940761,0.3564355332811959,0.2576543773315342,0.9460801372958612,0.0,0.5813525331162945,0.0,0.0,0.590224530513608,0.0188198835219952,0.0,0.2507249459058004,0.0426752498792811,0.0200085774776548,0.0030011476931673,0.7845153135383742,0.0,c1ccc(-c2cccc(-c3ccccc3)c2)cc1,2,1.982101554,c1ccc(-c2cccc(-c3ccccc3)c2)cc1
5238,0.4413988911852835,0.7070298415844958,0.0067578534808685,0.3751612078060577,0.3318543912398896,0.0118621935246749,0.010160537719093,0.0059087712177403,0.3473339172676955,0.3154176832075581,0.0205244918101572,1.0,0.4704288945375373,0.3579962250602433,0.168285433908896,0.9536923110764258,0.0,0.5257737707329168,0.0061313553995079,0.0,0.8556382652296248,0.0,0.0056151332371387,0.0258710025613917,,0.0,0.0348050480719818,0.4880211925402985,0.0,C/C=C/C=C/C=C/C(C)=O,2,1.501,CC=CC=CC=CC(C)=O
5819,0.1778695858938808,0.504191199226091,0.0,0.2272862061436541,0.2363822512865371,0.0,0.2091793569143347,0.0054506833047608,0.3524214291955359,0.1914412361675406,0.038731355634728,1.0,0.4544039847809648,0.3615956758414343,0.1252646685311159,0.9711050076975104,0.0,0.7435103632350581,0.0,0.0233178474462912,0.3077033452851886,0.0,0.0056290790778658,,,0.0,0.5908965412922106,0.7927692213033635,0.0,CCCCCBr,2,1.739621514,CCCCCBr
10088,0.5749746595961647,0.7624322171102714,0.0441695203784714,0.2665158155278896,0.5802489079454656,0.0826072781840428,0.0660277840813566,0.0686407785951273,0.3488557613311892,0.4283259799072739,0.0292568759261472,1.0,0.6403657622496205,0.3570662153158418,0.2375334458778781,0.9491195514329168,0.0235981494225823,0.4092313774400596,0.0400747113018803,0.0727853651740363,0.8570730035149322,0.0802144970106331,0.0631239358894917,0.3732430721095629,0.281981222874796,0.0324415979743777,0.2040017934313139,0.4878610493087777,0.0703598712267244,CCOC(=O)C1C(COCCN2C(=O)c3ccccc3C2=O)=NC(C)=C(C(=O)OC)C1c1ccccc1Cl,2,2.292085283,CCOC(=O)C1C(COCCN2C(=O)c3ccccc3C2=O)=NC(C)=C(C(=O)OC)C1c1ccccc1Cl
461,0.5740562798098796,0.7585763328961691,0.0184524634296007,0.2831209929444146,0.457712366878285,0.0354438884111308,0.0660245680283181,0.0307987486218193,0.3488638762595937,0.4222020852745736,0.0389142321660431,1.0,0.6398261829259284,0.3569948864402901,0.2156501876566166,0.9488611114542296,0.0059970441622643,0.4126997075283259,0.0167417970223235,0.0280895348853616,0.8565806768756045,0.0283055187190935,0.0313917671793977,0.1562450675563114,0.096888819526504,0.0162076686400955,0.2040017848743264,0.4879127718339934,0.0734600365456165,Cc1cccc(C)c1N(C(=O)CCl)C1CCOC1=O,2,2.034873621,Cc1cccc(C)c1N(C(=O)CCl)C1CCOC1=O
2044,0.4436530984525797,0.9586765605006,0.0987113759179714,0.2448947795755394,0.6835804765052705,0.2153228414684996,0.0120629424797522,0.1478957089100814,0.3488808885469436,0.4213552081754708,0.2797019060806353,1.0,0.5635769455025816,0.3565894890391411,0.1987817191840623,0.946703058813054,0.1310134862964198,0.5034218156295542,0.0895601731290744,0.2135061506131407,0.8571023825072518,0.1405446078299061,0.1146490291942642,0.0,0.5333709232357488,0.0532265280861815,0.0349415471576084,0.4879714522576572,0.0,CC1OC(OC2CCC(OC3C(O)CC(c4ccc5c(c4O)C(=O)C4=C(C5=O)C5(O)C(=O)CC(C)(OC6CCC(OC7C=CC(=O)C(C)O7)C(C)O6)CC5(O)C=C4)OC3C)OC2C)C=CC1=O,2,2.970804644,CC1OC(OC2CCC(OC3C(O)CC(c4ccc5c(c4O)C(=O)C4=C(C5=O)C5(O)C(=O)CC(C)(OC6CCC(OC7C=CC(=O)C(C)O7)C(C)O6)CC5(O)C=C4)OC3C)OC2C)C=CC1=O
8226,0.4394219337701914,0.7051264424386058,0.008008867950672,0.2747419836560179,0.3811716553248035,0.0126340903972739,0.0074454173886737,0.0119034857091006,0.352425423170967,0.2403467136878324,0.0963203294788042,1.0,0.4086643104243463,0.3606610165002212,0.0876402889118182,0.9667273766526752,0.0,0.6951388722767046,0.0072663924857671,0.0289035036829259,0.7110145797784444,0.0,0.0057421721886591,0.0559300506036479,,0.0,0.0347353111235173,0.4883122545393999,0.0,CCCCCCC(CO)CCCC,3,1.270260333,CCCCCCC(CO)CCCC
6358,0.4539157873590358,0.9355690079087968,0.00730814149132,0.2658606944684579,0.3678058742790121,0.0241847378744765,0.0071762115972755,0.0113866123664087,0.352425217973797,0.2624583778075943,0.0968694258513439,1.0,0.4544039847809648,0.3608814751180983,0.0923510269255729,0.9677127452816846,0.0,0.556802028987436,0.0066306280418814,0.0,0.867430702372082,0.0,0.0128942802811457,,,0.0,0.0356010603870456,0.4829892007135593,0.0,CCC(C)(C)OOC(C)(C)CC,2,1.689441697,CCC(C)(C)OOC(C)(C)CC
6449,0.440179077294289,0.7708347243011019,0.00730814149132,0.285776030739017,0.47727656785754,0.023439002723562,0.0662964701048205,6.257541731269304e-05,0.3542513519083939,0.4344026041921472,9.134120781371808e-05,1.0,0.5922550609233018,0.3574146851205004,0.5392152425517178,0.9501883470579509,0.0,0.4179064445749433,0.0066306280418814,0.0265388823119662,0.8542445793694978,0.0471444375002031,0.0549425832253395,0.0505245902237615,0.2876085217342435,0.0095950877336187,0.2040545690246554,0.4881858677469292,0.0,Clc1cc2c(c(Cl)c1Cl)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1O2,2,2.230070248,Clc1cc2c(c(Cl)c1Cl)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1O2
778,0.5732470368596843,0.7514014919336923,0.0103010748431283,0.2965034695992732,0.3211559023684959,0.0,0.0660272099680181,6.257541731269304e-05,0.3542930050792214,0.3181133281886125,0.0103079165089854,1.0,0.5922119302685604,0.3571977579205097,0.2254666570175971,0.9497100836766054,0.0,0.6109761313827469,0.0093460965140712,0.0468537340731906,0.6007808170155037,0.0179449798006093,0.0115993154098898,0.0591963696329168,0.0345428495674741,0.0052359735152472,0.2040017818218519,0.5357765686548948,0.1212975413034149,Cc1c(N)cccc1Cl,2,2.317919208,Cc1c(N)cccc1Cl
2513,0.6042899220188842,0.7070288249267344,0.0211682733229082,0.3764733763272196,0.238286411496581,0.0237128306735713,0.005445319342573,0.0170330221160374,0.3413734986367956,0.537329449568876,0.0103079165089854,1.0,0.7195255179302908,0.3621865286247884,0.2093133978887214,0.9739206469544596,0.0,0.3960048663148247,0.0192058332285698,0.0302896683678868,0.8558274803363417,0.0,0.0172214811898652,0.0129087470659252,,0.0,0.0348050453808151,0.4880211440142573,0.3657998303354387,CC(=O)C=[N+]=[N-],1,2.779,CC(=O)C=[N+]=[N-]
9098,0.5749891532934137,0.781165372459189,0.0395336408084087,0.2949735891263825,0.5760413680948044,0.0,0.066068672805173,0.0101390340728975,0.3488527701531622,0.4581276432320874,9.134120781371808e-05,1.0,0.6369097246959858,0.3553052114692548,0.3616132398073921,0.940427594578059,0.0,0.5079006253303875,0.0358686086815969,0.14138053525646,0.8562117278299595,0.0872596296166383,0.0500766624470796,0.4461643998450267,0.608022887106269,0.0301485168217918,0.2040105907610459,0.4879712083579703,0.073554062829831,O=c1c2ccccc2c(=O)c2c1cc(Cl)c1[nH]c3c([nH]c12)c(Cl)cc1c(=O)c2ccccc2c(=O)c13,3,1.7086493530000002,O=c1c2ccccc2c(=O)c2c1cc(Cl)c1[nH]c3c([nH]c12)c(Cl)cc1c(=O)c2ccccc2c(=O)c13
20,0.574095299381882,0.7094131482774716,0.02182149290366,0.2702414728870048,0.2680811909648863,0.0118621935246749,0.1358644376711469,0.0112021410018602,0.3468741627618046,0.3429749443277746,0.0103079165089854,1.0,0.7746009468308658,0.3635191704031251,0.1969075384493275,0.8453271872739753,0.0,0.5522941305382656,0.0313248684470465,0.0302896683678868,0.8556411174836964,0.0,0.0229601714845733,,0.0072535438822354,0.0,0.1745121534129339,0.4880208353477988,0.3177611974167358,CC(=O)NC(N)=S,1,3.3735041530000003,CC(=O)NC(N)=S
6961,0.9968339461346394,0.9572167992805836,0.00365407074566,0.24315731120405,0.3695205539435137,0.0768936163385272,0.0660761844429409,0.0173063250474681,0.3524182455993568,0.546217465661454,0.0252620070394942,1.0,0.6739850956327992,0.3639789802880291,0.3879258935894382,0.9817992740573944,0.0169315963445011,0.6436637733870091,0.0033153140209407,0.0,0.9968538355438344,0.0,0.0508783061007714,,,0.0,0.2040105929534865,0.4130757626681526,0.0,FC(F)(F)OC(F)(Cl)C(F)(F)Cl,3,1.5786632230000002,FC(F)(F)OC(F)(Cl)C(F)(F)Cl
4657,0.5741046390257571,0.7374169638462077,0.02182149290366,0.2879194327424415,0.437477309401331,0.0118621935246749,0.0113656294570122,0.0061593388539178,0.3473632594534147,0.3929792951954769,0.0090066018551187,1.0,0.5653435010682383,0.3570352205185775,0.2234314423315723,0.9490258915418758,0.0059863973747327,0.583566836958052,0.0197984949982938,0.0,0.8556446911786896,0.0103605389184842,0.0179540251737483,0.1734561524712662,0.0479013483916122,0.0139625960406593,0.0348052517615357,0.4880203607286896,0.1361007911911674,NC(=O)NC(c1ccccc1)c1ccccc1,2,1.752584259,NC(=O)NC(c1ccccc1)c1ccccc1
12179,0.6024020278631521,0.7358051981933234,0.0280646885330271,0.2900094811796027,0.4333662347644148,0.0237243870493498,0.0109630425766031,0.0251122435219955,0.3472814670731685,0.4139592134493835,0.0294397524574623,1.0,0.6286337819742953,0.3572097527495878,0.1959446248214144,0.9499027903373708,0.0118604256569319,0.5242472287264379,0.0254629047610495,0.0308318529378149,0.8558214549401983,0.0125062767852494,0.0310301645859473,0.084368598987593,0.0466451245037715,0.0060459814369954,0.0348148876310868,0.4879712936920608,0.2170565206093376,CNC(=O)C(N=Nc1ccc(C)cc1)C(C)=O,2,1.823792707,CNC(=O)C(N=Nc1ccc(C)cc1)C(C)=O
4144,0.5736701871079062,0.7033551402354542,0.0230725073734634,0.2883706310509921,0.3126549543831511,0.0126340903972739,0.0053537676381063,0.0312430849046447,0.3524240461507869,0.2400277144454525,0.0286976568648714,1.0,0.5391124869384826,0.3623805012548854,0.0837253591554885,0.9754035286272396,0.0,0.6610198656739475,0.020933532084553,0.0839668091109801,0.7110140059582754,0.0,0.0177592743669963,0.0185526636043133,,0.0,0.0347353060818537,0.4883121957469242,0.2529835146832698,CC(N)CNCCCO,3,1.368438019,CC(N)CNCCCO
5274,0.5769658675074909,0.9361390693815488,0.0161760921633444,0.2662413089901049,0.2955057826082213,0.0118621935246749,0.0079226541403299,0.0059087712177403,0.3253056528273206,0.3882058495990582,0.0307410671113289,1.0,0.5833268073661662,0.3600069575908255,0.1620913307778863,0.9634838961566176,0.0053748415262029,0.5214612386510572,0.0146764605520734,0.0236892679203112,0.855646986099892,0.0,0.0112424044757997,0.0129087470659252,,0.0,0.0348050362621355,0.4880211593711318,0.1317604517814948,CC(C)(C)C(=O)C#N,0,3.451,CC(C)(C)C(=O)C#N
1948,0.4422696305437081,0.9376389875518144,0.0104119242265286,0.0099183473970648,0.3952213702100888,0.0235816948864559,0.1444688622948648,0.0311439747732673,0.3490394700485927,0.4057721858875781,0.029998971518738,0.9350140524904816,0.6704847027213289,0.3625087918275204,0.1844310224313755,0.8198964019755889,0.00440860183824,0.4107845414063603,0.0426716474201253,0.0,0.8565174646702705,0.0,0.0380961871682825,0.0185526636043133,,0.0,0.1749967217344448,0.4879543621007237,0.0,CCCSP(C)(=S)SCC(=O)OCC,1,3.10276386,CCCSP(C)(=S)SCC(=O)OCC
934,0.574045448970905,0.7337150939891591,0.0012826857222035,0.2888149100607154,0.3357135868345908,0.0,0.0660243846915521,0.0297910377445094,0.3524232207926337,0.2313306823406008,0.0587881637071108,1.0,0.494720143647652,0.3621228755929151,0.1064288690712416,0.974202522331618,0.0,0.5390142085348864,0.001163772202367,0.1072184781305609,0.7123318937538459,0.0,0.0126351574018487,0.0210798956867775,0.0072535438822354,0.0,0.2040017812071435,0.5355850050565059,0.1311256351765097,CC(C)N(CCCl)C(C)C,1,3.228376481,CC(C)N(CCCl)C(C)C
7942,0.5760716052898995,0.7288457007825496,0.0237217680476652,0.1184699421102963,0.3856859399567859,0.0355504021401366,0.1356451213102961,0.030110722616996,0.3491315448745156,0.4820149177838268,0.0295314241124171,1.0,0.7274672388375905,0.3623175920245824,0.1824999920628622,0.8493926549655758,0.006048062309157,0.5157158642474668,0.0306100824338643,0.0286317194552897,0.8568555171784145,0.0125062767852494,0.0386768205670183,0.0237595640273459,0.0190096627068851,0.0321489155183668,0.1745016954918036,0.487669556091886,0.1888085214209643,CCNC(=O)O/N=C1\SCOC1C,0,3.863,CCNC(=O)ON=C1SCOC1C
8268,0.4394216348928823,0.7107023486984454,0.008008867950672,0.3164260610438174,0.3198848875664945,0.0126340903972739,0.0109333414489697,0.0119034857091006,0.3527105894430303,0.2863460270966038,0.0095658209163945,1.0,0.4817984274499101,0.3572503740450581,0.1798932246084694,0.950064734901096,0.0,0.6024693662290233,0.0072663924857671,0.0289035036829259,0.7110142046075991,0.0063445084526332,0.005703853400214,0.0573864152797742,,0.0069812980203296,0.034735301569234,0.4883122899802369,0.0,OCCc1ccccc1,2,1.867107523,OCCc1ccccc1
10938,0.4399179863656501,0.7702298931434397,0.00365407074566,0.2843832628310833,0.413432693816988,0.011719501361781,0.066219676417517,0.0067413735579888,0.3525889378286377,0.400617192661438,0.0197823962175663,1.0,0.6787041283129772,0.3574492340623975,0.3499545689051797,0.9502631965010868,0.0,0.3843512836038134,0.0033153140209407,0.0,0.8536024824805676,0.0185823582619016,0.0357483179260311,0.0403110479354,0.1323839235092896,0.0034008645583099,0.2040369844318497,0.4882403790956702,0.0,CCCOc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,1,2.855672669,CCCOc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
7320,0.5760209572375634,0.9391369284513076,0.041821888794315,0.2643280384671829,0.4861047956994827,0.0505363615890956,0.0660274276008504,0.0327601929195728,0.3543467893120616,0.4199890884333355,0.0082645062625279,1.0,0.7062456127064249,0.3569599137484486,0.2863752835121594,0.948576658733312,0.0173289074064208,0.5957035132004411,0.0379447208203875,0.0,0.7219144978294186,0.0645931796649568,0.042752764370457,0.2104168535152949,0.087122096456591,0.0215902594197152,0.2040017871132106,0.4882601224702898,0.1147073114257399,OC1=NC(c2ccc(O)cc2)(c2ccc(O)c(Cl)c2)C(O)=N1,3,1.628342603,OC1=NC(c2ccc(O)cc2)(c2ccc(O)c(Cl)c2)C(O)=N1
6730,0.5767591128715892,0.7582433337397645,0.0235554939725647,0.2952887492038025,0.5105163051865947,0.023439002723562,0.0660275022505294,0.0367914248377953,0.3524351147045802,0.3769536898980269,0.0599066018296624,1.0,0.5987008763262731,0.3567930545810567,0.1783027165589274,0.9477981878221592,0.0,0.3822760240798597,0.0213717426051974,0.0289035036829259,0.8536642724975002,0.0311160402507133,0.039302929928166,0.1852282296067838,0.0836451619160598,0.008046883890291,0.2040017885081309,0.488190532539959,0.1462079603014781,CCOCCc1ccc(OCC/N=c2/[nH]cnc(CC)c2Cl)c(C)c1C,1,3.516697439,CCOCCc1ccc(OCCN=c2[nH]cnc(CC)c2Cl)c(C)c1C
145,0.5746248196596333,0.7264969677268298,0.0060452503018666,0.2698523492741463,0.269368765127937,0.0,0.1358644169801935,0.0315570653566751,0.3489608761177916,0.3039797388619905,9.134120781371808e-05,1.0,0.6021191208795375,0.3668414658788353,0.1334833997095941,0.8453303365145223,0.0,0.4889180581653767,0.0170111887358344,0.0924955588134447,0.7127293406183858,0.0,0.018193833353276,,,0.0,0.1745121530969192,0.5355184790503373,0.337597811563299,CNC(=S)N(C)C,1,2.572948765,CNC(=S)N(C)C
6531,0.4433981250111527,0.9412039809175624,0.0171697777073972,0.0319516057085743,0.4468365396433764,0.0311759196087684,0.1359091156406099,0.0085720004606992,0.3468819763333444,0.4751542153860361,0.0073150520623366,1.0,0.7259638589242094,0.357460468192198,0.3316637919981437,0.8462938157315144,0.0100431069485116,0.4841217343113651,0.0185880282322515,0.0439456013476431,0.8555162493622888,0.0234952877742604,0.0373977659184215,0.1444189948129345,0.0191754998287492,0.012091962873991,0.2040105814138751,0.4879656011603077,0.0,O=S(=O)(Oc1ccc(Cl)cc1)c1ccc(Cl)cc1,2,1.937612449,O=S(=O)(Oc1ccc(Cl)cc1)c1ccc(Cl)cc1
8280,0.5747147961704699,0.7581311500998148,0.0291296343949801,0.3144588226213552,0.3737337232376827,0.0379022711918217,0.0102044877568655,0.0205871411984406,0.3524439399782589,0.3635924370033967,0.0298059722986869,1.0,0.630833471108872,0.3578668379753744,0.1821581681775986,0.9531873458800174,0.0,0.537343004471154,0.0264291230401752,0.0757871829774148,0.7153350316079473,0.0166750357136659,0.023958727457362,0.0785568739208263,0.0575264994862477,0.0035123978125444,0.0347538035773996,0.4882607989076676,0.1036366240681913,Cc1ncc(CO)c(CO)c1O,2,1.626289029,Cc1ncc(CO)c(CO)c1O
7932,0.5763661986529753,0.9399067560358674,0.0264177834082226,0.0306668807164755,0.3689454551446544,0.0337098188597489,0.1359826603426875,0.0317491287010237,0.3456713755809149,0.3755647422334919,0.0307410671113289,1.0,0.6548435162337026,0.3600246073225671,0.1408658168049786,0.8448150818980621,0.0151391572641911,0.5120166793141645,0.0269786821357374,0.0510567384769744,0.8550170232167943,0.0,0.0299957196400066,0.0129087470659252,,0.0,0.1745503838827445,0.4876864923729131,0.0970439742367446,CC(C)(C)/C(CS(C)(=O)=O)=N\O,2,2.42,CC(C)(C)C(CS(C)(=O)=O)=NO
8387,0.5961249658811971,0.7724486080348133,0.0155980918070428,0.2716082179180817,0.5279327565162598,0.011719501361781,0.0111247124576282,0.0338837509533425,0.3491084418827671,0.4226380966242126,0.0481040409996181,1.0,0.5582807943767655,0.3572436139842836,0.1967120081680366,0.9500267812083996,0.0,0.4380670254158975,0.0141520446831055,0.1394364296571663,0.85570243739841,0.0718847708962504,0.0346945840203958,0.2611119652878511,0.0982566894986393,0.0402581695574705,0.0348071828584902,0.4880089483587539,0.1474055058870128,Cc1c(CN2CCOC(c3ccccc3)C2C)c(=O)n(-c2ccccc2)n1C,1,3.178963142,Cc1c(CN2CCOC(c3ccccc3)C2C)c(=O)n(-c2ccccc2)n1C
1136,0.4413990382514181,0.7073341369557867,0.0067578534808685,0.2795921645920335,0.3670889997460329,0.0118621935246749,0.0091476387244765,0.0059087712177403,0.3473097374346674,0.3108734700365436,0.0686389859456524,1.0,0.4323979238298481,0.3589282099547694,0.1156962358123661,0.9581809930697136,0.0,0.5255563739791245,0.0061313553995079,0.0,0.8556382910003445,0.0,0.0056214378767272,0.0710576702212785,0.0048356959214902,0.0,0.0348050529218315,0.4880211756958077,0.0,CCCCC(C=CC(C)=O)CC,3,1.316476474,CCCCC(C=CC(C)=O)CC
9163,0.5774109685865947,0.9423308337535524,0.0433816979750192,0.0312153350118572,0.4925728781172156,0.0557415262348305,0.1359127918145319,0.0431865407503386,0.3467603053934459,0.4273679133597717,0.0264468880108134,1.0,0.7397919468962381,0.35723386910384,0.2587356194495152,0.8463974283515322,0.0275497656649389,0.4465919519085907,0.0423699287009931,0.0817094840792222,0.8573425960112449,0.0363432566475625,0.0578996319031936,0.1231471630828762,0.1081512919044169,0.0232531462657987,0.174549960500372,0.486896120069883,0.1671840443790876,Cc1cc(NC(=O)C2C(=O)c3ccccc3S(=O)(=O)N2C)no1,3,1.6504253919999998,Cc1cc(NC(=O)C2C(=O)c3ccccc3S(=O)(=O)N2C)no1
2758,0.4422532888927244,0.729584568835532,0.0147667214315406,0.2981342458779982,0.339655642293069,0.0244962839219488,0.0660271881989239,0.0112589689847476,0.3473602658162273,0.4218544603036062,9.134120781371808e-05,1.0,0.658362055985982,0.3572646276363519,0.3005263777548482,0.9499757639678652,0.0059250464290919,0.5866833778747778,0.013397747885275,0.0219728006738215,0.8556585892329838,0.0115556796277628,0.0171561822911967,0.0912074114891395,0.0190096627068851,0.0060459814369954,0.2040017823216249,0.4879530456563985,0.0,O=C(O)c1ccc(Cl)cc1,2,2.126517142,O=C(O)c1ccc(Cl)cc1
13222,0.5769664138444444,0.9378625958499768,0.020380450919456,0.0212428518026824,0.4236838171932664,0.0335766908642588,0.1429066157237773,0.014436951364793,0.3253592475893095,0.4685550906985823,0.0103079165089854,0.8766830018165238,0.7461341359564945,0.3569932345433765,0.2388093371922939,0.8269886049123704,0.006668792743928,0.4476862376636451,0.0335410642768628,0.1138594016543095,0.8541112933588879,0.0144410045370474,0.0378900891988131,0.0943418529746222,0.0239506741958061,0.0052359735152472,0.174834661780795,0.4882526309504238,0.0676575075698901,COP(=S)(OC)Oc1ccc(C#N)c(C)c1,2,2.41,COP(=S)(OC)Oc1ccc(C#N)c(C)c1
6294,0.5769742758769694,0.7107039670380663,0.0141808032621389,0.3209617239566276,0.3553067001095742,0.0,0.0106798493568224,0.006678571760182,0.3252551900965154,0.3081305558207632,0.0095658209163945,1.0,0.5286706772879272,0.3574515492291206,0.2076822990486773,0.9510931877939592,0.0,0.5013774591993321,0.0128661482372802,0.0535126528546587,0.7230253565057992,0.0063445084526332,0.0123543165670914,0.0508803414741729,,0.0069812980203296,0.017782773851606,0.5348759964839568,0.2114064265480992,N#CCCNc1ccccc1,2,1.49282872,N#CCCNc1ccccc1
8272,0.5771405609718376,0.957276593930242,0.0188364773649517,0.2480915345550776,0.3376065798606588,0.0,0.008706502931872,6.257541731269304e-05,0.3252244846423355,0.3253169981626367,0.0409576424125007,1.0,0.5152304521268286,0.3592576957179506,0.1594728838508107,0.9602331854076116,0.0107496830524058,0.4998411439768374,0.017090210305131,0.0,0.7233335214969935,0.0,0.0111967016005239,,,0.0,0.0177939299424284,0.5348319004312492,0.2107571169802364,CC(C)(C#N)C(C)(C)C#N,0,3.545339005,CC(C)(C#N)C(C)(C)C#N
800,0.57404600604654,0.7286283876638769,0.0092915536728755,0.3200778332707025,0.3724517099647423,0.0126340903972739,0.0106808238783313,0.0251354783948393,0.3524335291172109,0.3018136143930046,0.0103079165089854,1.0,0.5276495012900688,0.3574511306161355,0.1547071857554833,0.9510923637542444,0.0,0.4754826122443827,0.0084301646881341,0.0821443723099485,0.7128405410562682,0.0051802694592421,0.0128654012336314,0.0554854058182344,,0.0069812980203296,0.0347353119235557,0.4883122170899339,0.1124274189890514,CCN(CCO)c1ccccc1,2,2.003260825,CCN(CCO)c1ccccc1
5475,0.5736913756385367,0.7354907140865282,0.0127714325303351,0.2726121399281996,0.3722492970470132,0.0126340903972739,0.0109491836734504,0.0184566802541632,0.3525961866782907,0.306831017529911,0.0282301094585504,1.0,0.5276495012900688,0.3572431928162357,0.1547071857554833,0.9500233823556806,0.0060587090966886,0.6102975755494686,0.0115874355704818,0.0264315859727644,0.7113074812728668,0.0051802694592421,0.0119527719335657,0.0759714242132235,0.0345428495674741,0.0069812980203296,0.0347353416014915,0.4883122150218361,0.0959720035674917,CNC(C)C(O)c1ccccc1,2,2.398560738,CNC(C)C(O)c1ccccc1
6106,0.5742491315912257,0.7834825142838576,0.0295967853678813,0.2979881272836303,0.620686907194146,0.0474487740986997,0.0144147369259477,0.0239484938913783,0.3488884777911888,0.4199888084905208,0.0409576424125007,1.0,0.5366041749211947,0.354474984936461,0.2899485574251924,0.9364878756284564,0.0,0.5215418985593403,0.0268529660027657,0.1444818404032508,0.856214743999068,0.1186720452489713,0.039122063556154,0.776301558430987,0.7101858321902446,0.0380944073675117,0.0348347411415968,0.4879701332289299,0.0614927658115122,Cc1cc(C)cc(-n2c(=O)c3ccc4c5ccc6c(=O)n(-c7cc(C)cc(C)c7)c(=O)c7ccc(c8ccc(c2=O)c3c48)c5c67)c1,3,1.7771353630000002,Cc1cc(C)cc(N2C(=O)c3ccc4c5ccc6c7c(ccc(c8ccc(c3c48)C2=O)c75)C(=O)N(c2cc(C)cc(C)c2)C6=O)c1
11140,0.5752847979982947,0.7435006338960778,0.0213860131831588,0.1126528052914525,0.4034900346436488,0.0118621935246749,0.1358735739909737,0.0183219543576436,0.3490402442086761,0.3964024807409225,9.134120781371808e-05,1.0,0.7154640502864403,0.3574128151924963,0.2555519675474589,0.8450157521417822,0.0,0.5673095329509139,0.0295468831378746,0.0308318529378149,0.8556465876908106,0.0349624134000897,0.0322983099957238,0.0725385058321321,0.0387730376799495,0.0307040672002236,0.1745125502829519,0.4880204569264943,0.264484265657907,CNC(=O)Nc1nc2ccccc2s1,2,2.209301333,CNC(=O)Nc1nc2ccccc2s1
3583,0.576965874932726,0.7051265640743225,0.0130723094281359,0.2753895557843258,0.3811716553248035,0.011719501361781,0.0072383593232894,0.0134201716986649,0.3252514260469115,0.3100093551331425,0.0678968903530615,1.0,0.4891815964918076,0.3607714918895289,0.1144936981459779,0.9672668095915344,0.0,0.4946903587846841,0.0118604191735062,0.0289035036829259,0.8532395041681933,0.0,0.0122690911546029,0.0494807490801365,,0.0,0.0347525511229835,0.4882403765915611,0.0821428649126467,CCCCC(CC)COCCC#N,2,1.571185515,CCCCC(CC)COCCC#N
760,0.5751388386320244,0.7059514767826154,0.023302123953364,0.2705314063141735,0.3997073940950351,0.0237243870493498,0.0078020480038921,0.0255868078345347,0.3411435850851774,0.3586869572561863,0.0379892600421372,1.0,0.613523275471339,0.3602397013619967,0.1765174531992334,0.964711541767906,0.0,0.5534930852142008,0.0211418616763348,0.0,0.8558741185464578,0.0103605389184842,0.0243088467955427,0.1017606829483459,0.0048356959214902,0.0181379443109865,0.0348152029204207,0.4879687195454927,0.173746856576294,O=C=NCC1CCC(CN=C=O)CC1,2,2.084205271,O=C=NCC1CCC(CN=C=O)CC1
1040,0.442270198435581,0.7265385054197006,0.0104119242265286,0.2899754229288752,0.4179518585879671,0.0235816948864559,0.0098217978225394,0.0127756549743119,0.3490225895720112,0.3927588939877311,0.0701231771308342,1.0,0.463089744505385,0.3583754837913388,0.1282523216128265,0.9555644571736358,0.0,0.415076778322889,0.0094466694204486,0.0,0.856519986479614,0.0,0.012280495741732,0.0812637474876534,0.0205586412557332,0.0,0.034839289015459,0.487954307833557,0.0,CC(C)=CCCC(C)=CCOC(=O)C(C)C,3,1.475853196,CC(C)=CCCC(C)=CCOC(=O)C(C)C
13266,0.4426850971487261,0.7399502801223818,0.0244779191987173,0.2962845114748574,0.4700206576503498,0.0588828911346929,0.0660692523722474,0.0321675326719873,0.3488668641382342,0.4641130671622749,0.0292568759261472,1.0,0.6512668947417557,0.3574575641085951,0.2284715324897082,0.9507420126840056,0.0184079887108688,0.3954853095272493,0.0222086528618379,0.0219728006738215,0.8568896549891176,0.0161929921688284,0.0432489176651578,0.1305787934802253,0.0391354703986418,0.0052359735152472,0.2040105794295368,0.4878617585435835,0.0,CCCCOC(=O)COC(=O)COc1ccc(Cl)cc1Cl,2,2.777,CCCCOC(=O)COC(=O)COc1ccc(Cl)cc1Cl
5742,0.5959610640417699,0.9368534575196588,0.0194659435064035,0.2659830074280253,0.477888950973678,0.023439002723562,0.0660692784921055,0.0278369569070141,0.3526524233714758,0.3670937933017117,0.046986069655661,1.0,0.7085307096345341,0.3572408226693886,0.2422733671543596,0.9497328239791268,0.0057442031551818,0.5042939665619932,0.017661320737774,0.0463115495032625,0.8545284913701254,0.0479139928055619,0.0460052367673019,0.1340321299888142,0.0316580526978606,0.0239988902121671,0.2040105791897704,0.4882022521974281,0.1845627795544673,CCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1,2,2.388061241,CCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1
2082,0.4422710588916876,0.7080470481214404,0.0104119242265286,0.2795622872108382,0.3939756798750753,0.0235816948864559,0.0093026604698041,0.0127756549743119,0.3472550367537646,0.3915194540120539,0.0686389859456524,1.0,0.4653488765389402,0.3587538212653413,0.1188102230335739,0.9574188319022509,0.0,0.4102103430310332,0.0094466694204486,0.0302896683678868,0.8565174657839705,0.0,0.0120376706261936,0.0743257159294675,0.009937452469845,0.0,0.0348392955659375,0.4879543194302004,0.0,C=C(CC)CCCC(C)COC(C)=O,3,1.422274591,C=C(CC)CCCC(C)COC(C)=O
8846,0.5739249113613563,0.9380497829985628,0.0142876937389892,0.0236186300391757,0.373754519576536,0.0,0.6410825173583463,0.0255279304433474,0.3538288404154225,0.3135951779816165,0.0580554428743223,1.0,0.581061700118108,0.3673770600348542,0.1732907193211583,0.4903078450534545,0.0250043709354383,0.5960719376501453,0.0129631292541441,0.0,0.5702538694474909,0.0233112125665894,0.041184262649024,,,0.0918233430743692,0.1399532492193711,0.5358304778568973,0.3044514066658053,C[Si]1(C)N[Si](C)(C)N[Si](C)(C)N1,1,2.642490241,C[Si]1(C)N[Si](C)(C)N[Si](C)(C)N1
7498,0.5761584396552062,0.7456748559208337,0.0107088422177794,0.284235876891368,0.4993471705743321,0.011719501361781,0.0661095266296708,0.0097176174564247,0.3544888071756502,0.3431580244186564,0.0285046576448203,1.0,0.6566033045303438,0.3572428569152713,0.2828271016625248,0.949748742218776,0.0,0.4729061326338141,0.0097160611339595,0.1444765214879711,0.85336028945002,0.0331033790843925,0.0383640095794347,0.2508939199840599,0.0607866337311042,0.0172057827582339,0.2040193738637402,0.4882402522221781,0.109090586786358,Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1,2,2.756934319,Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
6264,0.439215956904847,0.7280619901981665,0.0091292385043251,0.0579534557303633,0.339655642293069,0.0112639860736859,0.1357081530138471,0.0109887456395808,0.35295521192394,0.3721821184782544,0.0073150520623366,1.0,0.6918908357698789,0.357470580282962,0.2755282048528594,0.8483972017165905,0.0110929921398446,0.2668152389720645,0.0082828972180815,0.0219728006738215,0.994883719532105,0.0115556796277628,0.0181676946438106,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.2040017845240812,0.4883559161588945,0.0,C[S+]([O-])c1ccc(Cl)cc1,1,2.576592572,C[S+]([O-])c1ccc(Cl)cc1
3137,0.5771404725765661,0.7125527878809099,0.0188364773649517,0.3553505403200367,0.3397515581940608,0.0,0.0111228729951752,6.257541731269304e-05,0.3251923369824165,0.3505041571409378,9.134120781371808e-05,1.0,0.5372881108321136,0.3570486000473723,0.3318311827469301,0.9491878240697874,0.0,0.5118608489685323,0.017090210305131,0.0,0.7233260715219603,0.0103605389184842,0.0114977735599453,0.0975840129367671,0.0048356959214902,0.0060459814369954,0.0177938917624249,0.5348319081533598,0.2164242375694167,N#Cc1ccc(C#N)cc1,3,1.30148441,N#Cc1ccc(C#N)cc1
4056,0.573615644496144,0.7457577652858117,0.0262871394920722,0.3353257919795492,0.3866289908327974,0.0363584774466237,0.0109182966766318,0.0171676468054573,0.3472825306295872,0.3908861979917409,0.0103079165089854,1.0,0.6428694789338636,0.3572501146007205,0.2292073956085981,0.9499983731973376,0.0117267629893352,0.5510591234431301,0.0238501463694976,0.0302896683678868,0.855826607172592,0.0115556796277628,0.0237620702231095,0.0776942151755383,0.0456588129002588,0.0060459814369954,0.0348171667769848,0.4879716081529317,0.0932025055230374,CC(=O)NC(=O)c1ccccc1O,2,1.998004908,CC(=O)NC(=O)c1ccccc1O
10666,0.4422710777706391,0.7110674390876572,0.0104119242265286,0.3142835645474523,0.3938450827175018,0.0235816948864559,0.0098126992785275,0.0127756549743119,0.3472865343091418,0.3920499286915568,0.0599066018296624,1.0,0.4758212299714663,0.3583755139420618,0.1341610678718666,0.9555646433746128,0.0,0.4145256768037376,0.0094466694204486,0.0302896683678868,0.8565175924225356,0.0,0.0120498148273666,0.0721086000346143,0.0086357123918685,0.0,0.0348392958529562,0.4879543199309281,0.0,CC(=O)OCC=C(C)CCC=C(C)C,3,1.491494465,CC(=O)OCC=C(C)CCC=C(C)C
1849,0.574168302151109,0.9379888470990058,0.0183416140462004,0.2565988006781337,0.505816747463906,0.0118621935246749,0.0126005999594207,0.0313436793430323,0.3472908916792967,0.3568080217885992,0.0576803150518898,1.0,0.500640070247919,0.355836022668887,0.1672880170864931,0.9431468512475828,0.0053748415262029,0.5349849883758975,0.0166412241159461,0.0,0.8556453932912176,0.0208601163312768,0.018245912652857,0.2426573575463687,0.0531290427330158,0.0112819549522427,0.0348051906972608,0.4880205921278111,0.094389173349176,CCN(C)CCC(CC=C(C)C)(C(N)=O)c1cccc2ccccc12,1,3.678293909,CCN(C)CCC(CC=C(C)C)(C(N)=O)c1cccc2ccccc12
4677,0.5747733242166617,0.7627636276904173,0.0325620063738395,0.2519044633307293,0.5752035534374769,0.07045970033358,0.0117488135253296,0.0762599968933264,0.3490268183543795,0.4043282497081492,0.0931488251996535,1.0,0.5685291446011804,0.3566232524794359,0.1747055160963012,0.9470056378777032,0.0,0.3752657647510884,0.0295432912483611,0.2164166619989834,0.8566039886973003,0.0912345581350678,0.0530859545654892,0.4286541627649811,0.3051907821526723,0.0609161622609846,0.034853298382343,0.4879076445070929,0.0767866888209565,COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC2CCCCO2)C1OC,1,3.4597235910000004,COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC2CCCCO2)C1OC
12058,0.5958617263310153,0.7570059516268591,0.0150953106751915,0.2921885397181234,0.4570746183005799,0.0118621935246749,0.0660245701627094,0.0218650082686356,0.3490351458311572,0.3658133084796786,0.0303647245813682,1.0,0.6398261829259284,0.3569950159886108,0.2180547662512896,0.9488614128742368,0.0,0.4872327449817836,0.0136958747148937,0.0542193706370654,0.8556517004541176,0.020597102299143,0.0328143357461207,0.1279604819289355,0.0479013483916122,0.0111598013212384,0.2040017847943022,0.4880207201707345,0.2112301382439329,Cc1cccc(C)c1N(Cn1cccn1)C(=O)CCl,2,2.200623837,Cc1cccc(C)c1N(Cn1cccn1)C(=O)CCl
13194,0.4422884426562277,0.7107720322837504,0.0184207921772006,0.3162105939902043,0.3978239422556271,0.0362157852837298,0.0109380131472632,0.0246165652660999,0.3491453268829587,0.3966177059119546,0.0190403006249754,1.0,0.5357348881478681,0.3572504152408078,0.1834415996734432,0.9500650585273293,0.0,0.410861529949737,0.0167130619062157,0.0280895348853616,0.8565181394909821,0.0063445084526332,0.0180455534401209,0.0863747719086467,0.0036267719411177,0.0069812980203296,0.0348408822285891,0.4879420224539761,0.0,O=C(CCO)OCCc1ccccc1,3,1.357,O=C(CCO)OCCc1ccccc1
4448,0.9969783129814124,0.9364984176226292,0.0113541439854312,0.2753656234738928,0.4380044028632809,0.0651741149767461,0.0109538392320401,0.0101390340728975,0.3524263318213008,0.501235195550393,0.0183186704856483,1.0,0.7088433795875766,0.357175360940274,0.312312088260973,0.949871405428004,0.023564431643703,0.5699098928673059,0.0103015391246565,0.0,0.9970751126008642,0.0420337089854212,0.0474062621911033,0.0832281087273516,0.0406773778846502,0.0153025948741964,0.0609032654556408,0.4130334295279402,0.1513419339842225,FC(F)(F)c1ccc2nc(C(F)(F)F)[nH]c2c1,0,4.45004716,FC(F)(F)c1ccc2nc(C(F)(F)F)[nH]c2c1
12661,0.5760859538289538,0.7289293737874003,0.0394465448643084,0.3220753567656541,0.5101510389484137,0.0588828911346929,0.0109148082285002,0.0421811895297655,0.3485111143847251,0.5002097627837698,0.0302735197050079,1.0,0.6417646030599342,0.3572750576700704,0.2063987896709125,0.9501811193666168,0.0117884279237596,0.400814468253846,0.0357895871123003,0.0265388823119662,0.8567276311317871,0.0207855129896807,0.0516474332264652,0.13681591528375,0.0554289291351207,0.010122882129478,0.0348514711966025,0.4879006858732482,0.1461296093042204,CCOC(=O)C(=O)Nc1cc(OCCOCc2ccccc2)nc(C)n1,2,2.351436339,CCOC(=O)C(=O)Nc1cc(OCCOCc2ccccc2)nc(C)n1
7552,0.5747213063886101,0.7439477848174798,0.0228230962608127,0.112659742885558,0.5060843884344524,0.047020697610018,0.1358736954317444,0.0239842926097164,0.3491078224141446,0.4464642165902893,0.0295314241124171,1.0,0.690032894327627,0.3574101415560708,0.264970129259194,0.8450128209921773,0.0119837555257806,0.3946314567231784,0.0308507390312673,0.0219728006738215,0.8565738748727975,0.0486272586082098,0.0454493532430702,0.2061090771228038,0.0915471090474885,0.0345727712487667,0.2040017904961464,0.4879282166569771,0.0519914492419189,CCOC(=O)C(C)Oc1ccc(Oc2nc3ccc(Cl)cc3s2)cc1,2,2.61971099,CCOC(=O)C(C)Oc1ccc(Oc2nc3ccc(Cl)cc3s2)cc1
6517,0.5736996604090268,0.937856734857377,0.0255864130327203,0.0244095744333487,0.3678058843556072,0.0455410677483712,0.1391437252745516,0.0333482908090971,0.3489995639048673,0.4591190140477397,9.134120781371808e-05,0.8585547398884732,0.7697842835339588,0.3638428767148183,0.1722566192422679,0.8419625238475791,0.0067472271147498,0.5382513848685442,0.0358255060074351,0.0930391272687172,0.8557109868242183,0.0,0.0436814606737687,0.0129087470659252,,0.0,0.1745771065759137,0.4879730835951344,0.0959195861316027,CNC(=O)CSP(=O)(OC)OC,0,3.889444321,CNC(=O)CSP(=O)(OC)OC
1229,0.5882355629431626,0.7534272129335333,0.0160810784061442,0.2817951070307937,0.5011570355260193,0.0237243870493498,0.0109552586153018,0.0120055346543455,0.3489249381299213,0.4026267544482511,0.029998971518738,1.0,0.5609471104821684,0.35745044824576,0.2221756687038652,0.9510910306578728,0.0058740282821991,0.5283964818247873,0.0145902552037499,0.0,0.8558381833870286,0.0555133493717048,0.0270749402659059,0.2440278767936879,0.0799077368820423,0.0298188204810824,0.0348149750072997,0.4879708987326773,0.1185243957116671,CC(C)=CCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,2,2.377605651,CC(C)=CCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
11542,0.1402148416531721,0.7148673976223818,0.0,0.3496615485359618,0.2987700250050758,0.0,0.0111888967618051,6.257541731269304e-05,0.3545202965712822,0.2824976327555644,0.0205244918101572,1.0,0.3862052210496328,0.3570200993398406,0.1737439479323756,0.9489392534477092,0.0,0.5857756414346245,0.0,0.0,0.5782311834131788,0.0146520146520146,0.0,0.0659836393778577,0.0072535438822354,0.0060459814369954,0.0027673166247313,0.7854511417504872,0.0,Cc1cccc(C)c1,2,1.3734572180000002,Cc1cccc(C)c1
8153,0.4429583608313814,0.9401358487486002,0.0275817019339258,0.024333383818567,0.4086797668904439,0.0545053967942716,0.1391480004532439,0.0328853051668337,0.3467421901130527,0.4604736669992519,0.0307410671113289,0.8494480129879296,0.6971911902791801,0.3637467136977104,0.1646722954202715,0.8414665172948034,0.016511542852738,0.5149599516302725,0.0406458217345234,0.0251673370741379,0.8552333371865538,0.0,0.0511682872502408,,,0.0,0.1745830353021426,0.4879211338236787,0.0,CCOP(=O)(OCC)SCS(=O)(=O)CC,0,5.742436028999999,CCOP(=O)(OCC)SCS(=O)(=O)CC
4296,0.5818415284668561,0.7570504833659724,0.0444585205566222,0.3227530852639823,0.401011853076114,0.0243615874488421,0.0109820247477966,0.0100163783928855,0.3468508420700092,0.4720438379900328,0.0103079165089854,1.0,0.7456079705468394,0.3571576562515714,0.2450256539634666,0.949738543754562,0.0097736152339144,0.5245492229331439,0.0403369192363642,0.0779586980233016,0.9953570646959208,0.0154075728370171,0.0418876459387501,0.0659836393778577,0.0512502846513989,0.0045344860777466,0.0349775048132679,0.4852275402298786,0.2584128630846912,Cc1c([N+](=O)[O-])cc(N)cc1[N+](=O)[O-],2,2.312978174,Cc1c([N+](=O)[O-])cc(N)cc1[N+](=O)[O-]
12135,0.5740449831896861,0.7408742931093601,0.0080405392030721,0.2825754299759581,0.4474375844315416,0.0118621935246749,0.0112024051829853,0.0302016158588154,0.3491558898870378,0.3402677205104598,0.0673376712917858,1.0,0.4905982651534787,0.3570337115909565,0.1573551278750346,0.9489812655305268,0.0,0.5292485795694101,0.0072951276018749,0.024338748829441,0.8556438545746814,0.0209656213887604,0.0132304773562273,0.1778716106767006,0.0391923478606474,0.0200955726871731,0.0348050594223728,0.4880210943089965,0.0762266003352366,CCCC(C(=O)c1ccc(C)cc1)N1CCCC1,2,2.597422694,CCCC(C(=O)c1ccc(C)cc1)N1CCCC1
7847,0.5750583629268522,0.7078842126252661,0.0195292860112037,0.3793832805079216,0.3133655797735309,0.0247454898138484,0.0096857632908261,0.0112979892194143,0.3490236033223677,0.3740374866571977,0.0103079165089854,1.0,0.6282454092083,0.3583731329838115,0.169229601555679,0.955534114147312,0.0058633814946676,0.5657584507000584,0.0177187909699897,0.0265811120099755,0.8556432818619956,0.0,0.0174681055357796,0.0233287394257254,,0.0,0.0348082778434871,0.4876901644226553,0.1278049613351207,C/C=C/C=C/C(=O)NO,2,1.713,CC=CC=CC(=O)NO
1248,0.5740566164396725,0.7585711851998279,0.0184524634296007,0.2903412916594424,0.4977570488728181,0.0354438884111308,0.0113676512639274,0.0253631309356977,0.3488583634003717,0.4193543628368146,0.0491308074672149,1.0,0.5458070515207567,0.356994790571509,0.1980252527640658,0.9488608204798302,0.0119220905913562,0.4075713770709316,0.0167417970223235,0.0,0.856578499018647,0.0217613412925342,0.0251694712497419,0.2045518416549008,0.1151527767503859,0.0122172715355769,0.0348451876317868,0.4879095904704708,0.0578648998765101,COC(=O)C(C)N(C(=O)Cc1ccccc1)c1c(C)cccc1C,2,2.009046162,COC(=O)C(C)N(C(=O)Cc1ccccc1)c1c(C)cccc1C
9392,0.5769668618693575,0.95872904693699,0.0291454700211801,0.2353476028347388,0.5052999160595739,0.0362157852837298,0.0097100956552702,0.0290737184586243,0.3253599526479064,0.3792426734572613,0.113124551084412,1.0,0.5327060709210447,0.3588588719185444,0.1713445161380688,0.9579195231293004,0.0058740282821991,0.5045807680333263,0.0264434905982291,0.0236892679203112,0.855667174844266,0.2543685252186732,0.0243394886747752,0.2364133645216674,0.0994396262511807,0.1993094963216201,0.0348089831367495,0.4880042212467842,0.0452298032807408,CC12CCC3C(CCC45OC4C(=O)C(C#N)CC35C)C1CCC2O,3,1.517732902,CC12CCC3C(CCC45OC4C(=O)C(C#N)CC35C)C1CCC2O
11972,0.5747162899157379,0.7577970039637713,0.013111898493636,0.2914258339304532,0.340579720832075,0.0126340903972739,0.066120239941448,0.0102629168962169,0.3542456765605432,0.3991430446007983,9.134120781371808e-05,1.0,0.8006363503714611,0.3586539948955727,0.4294654337645845,0.9565210466767412,0.0,0.5620087671277846,0.011896338068641,0.0,0.715244500426778,0.0195360195360195,0.0297230631620449,0.0277427029091172,0.0575264994862477,0.0035123978125444,0.2040193765467511,0.4883121953243093,0.1231201178429467,Oc1c(Cl)cnc(Cl)c1Cl,1,3.394530477,Oc1c(Cl)cnc(Cl)c1Cl
8622,0.5815797743653108,0.7400922386137561,0.0353886656505473,0.3374669528499099,0.3572010455893621,0.0248148841216949,0.0107022160153126,0.0102015890562109,0.347340204126931,0.4407610727718318,9.134120781371808e-05,1.0,0.7269286170951027,0.3574075142168934,0.2409315165069123,0.9508799714551702,0.0048868076169572,0.5245335012418142,0.0321079003609848,0.0265388823119662,0.9952008265494848,0.0154168328399009,0.0296474890238665,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.0349593683324982,0.4852874007878545,0.2138201018002814,Nc1ccc([N+](=O)[O-])cc1O,2,1.621082177,Nc1ccc([N+](=O)[O-])cc1O
4475,0.5732481120908568,0.9398544072282125,0.0502464419327381,0.0333545383609519,0.4128145661176432,0.0669361896044032,0.1358612474453793,0.024370700767484,0.3455393652355888,0.550392986394135,9.134120781371808e-05,1.0,0.7668734945123757,0.3572284185833227,0.2641977628094581,0.8475006774122439,0.0274760289987394,0.5074581409855005,0.0485982651173649,0.024880933399369,0.8558877239577518,0.01366484520812,0.0476129970091664,0.086088332830788,0.0479013483916122,0.0052359735152472,0.1745527664407563,0.487820255036396,0.0735404049265871,Nc1ccc(OS(=O)(=O)O)c(C(=O)O)c1,3,1.589579158,Nc1ccc(OS(=O)(=O)O)c(C(=O)O)c1
7016,0.5815760433582746,0.9378651604742494,0.0280409350937271,0.0212424314077735,0.4449137588015539,0.0457574845886798,0.1429066255223693,0.0183970731864513,0.3472974253526478,0.4758844931286448,0.0205244918101572,0.8637410884449777,0.7534041766086805,0.3574389488786613,0.2182347991408048,0.8269888352838323,0.0115556003608853,0.4581065983154315,0.0404913704854438,0.0781910096353734,0.9952013711138248,0.0094099417609976,0.0511201501508206,0.0621388860868567,0.0145070877644708,0.0060459814369954,0.1748346632505591,0.4852853801996947,0.0702278922924062,CCOP(=S)(OCC)Oc1ccccc1[N+](=O)[O-],0,4.066348292,CCOP(=S)(OCC)Oc1ccccc1[N+](=O)[O-]
9297,0.5736095449515093,0.9402542549059258,0.0275381539618757,0.2604743769225627,0.5035093453962016,0.0371303743192227,0.011972776051314,0.0163582793380527,0.3491519844705582,0.380394304832348,0.0080816297312128,1.0,0.562880493468298,0.356670336096859,0.2678056408628276,0.947206205709348,0.0053748415262029,0.55587410041179,0.0249851834557568,0.0492196822288101,0.8556478146692392,0.0766900617302712,0.0245393569140466,0.3347650522021087,0.0945706379687755,0.0355704279845357,0.0348080063041319,0.4880064209130587,0.0535708593392192,O=C1Nc2ccccc2C1(c1ccc(O)cc1)c1ccc(O)cc1,1,3.547287782,O=C1Nc2ccccc2C1(c1ccc(O)cc1)c1ccc(O)cc1
4916,0.1376180135583946,0.937934407150498,0.0,0.2564836802362494,0.4024212164121573,0.0,0.0105643523782475,6.257541731269304e-05,0.349098710693708,0.2693304409304727,0.0701231771308342,1.0,0.3699850499252068,0.3584097673471466,0.1197087488146509,0.9557361281321622,0.0,0.606878232585305,0.0,0.0,0.5753895679378331,0.1325473671911479,0.0,0.0664144256040311,0.0456588129002588,0.1913988615724844,0.0026128499161451,0.7876758527262269,0.0,C=C(CCC)C1C(C=C(C)C)C1(C)C,2,1.869109811,C=C(CCC)C1C(C=C(C)C)C1(C)C
446,0.5956309074666277,0.731766911363096,0.0113541439854312,0.3448879264035379,0.376118506970136,0.0,0.0110713116826746,0.0103709377474063,0.3548207168989365,0.3268290729295937,0.0103079165089854,1.0,0.5255214080838099,0.3571518528601858,0.2240884016769008,0.9496148165022512,0.0,0.5646486180571288,0.0103015391246565,0.0492483006654485,0.7167260030765497,0.0196212739962895,0.0133101061754905,0.0958913986812902,0.0239506741958061,0.0175184914579629,0.0187709067661761,0.527657087731906,0.2087816948487122,Cc1cc(-c2ccccc2)n[nH]1,2,1.943944955,Cc1cc(-c2ccccc2)n[nH]1
10621,0.4414123519683399,0.705621136837015,0.0117183633880322,0.2897510696663348,0.2751511715054752,0.0235816948864559,0.0086974070701548,0.0192663674990926,0.3417810741140149,0.346422050141136,0.0090982735100735,1.0,0.5691256524531575,0.3592756655108719,0.1977937198922991,0.9598849856438366,0.0,0.5125329747021834,0.0106319929598965,0.0,0.8546307595015693,0.0089724899003046,0.0118929085526541,0.0329918196889288,,0.0069812980203296,0.0348066897134967,0.4880106423364039,0.0,O=C/C=C/C1CO1,1,3.199,O=CC=CC1CO1
1459,0.4417878771898245,0.95792021307679,0.0282824283932777,0.1175269351244097,0.5420068594078239,0.0482206709712987,0.1356848184526995,0.0376889833279833,0.3468283177882977,0.3321424286156282,0.1317794113158689,1.0,0.5540019670585651,0.3579691951054182,0.1793409695213907,0.8492436104827757,0.0055595223406923,0.5265335136825586,0.0438354196224923,0.1582925467246722,0.8559867288778223,0.0990158100342522,0.036273907170403,0.2480885822535232,0.1698964911438501,0.0829062495058238,0.1745105945520629,0.4879715142910967,0.0,CC(=O)SC1CC2=CC(=O)CC(SC(C)=O)C2(C)C2CCC3(C)C(CCC3(C)O)C12,3,1.653854794,CC(=O)SC1CC2=CC(=O)CC(SC(C)=O)C2(C)C2CCC3(C)C(CCC3(C)O)C12
1823,0.4426372989032323,0.7573924064464683,0.0208238484530572,0.2998632034406326,0.4008810428042164,0.0471633897729119,0.0100018664121515,0.0265055141974393,0.3488453806642891,0.4306066156005189,0.0379892600421372,1.0,0.5578543145596327,0.3581001077947637,0.1735117299558921,0.9540924959790628,0.0118500928581839,0.4085700339300442,0.0188933388408972,0.0487619570549006,0.8568353217992359,0.0084593446035109,0.0239202273067076,0.0887033161588275,0.0575264994862477,0.0136034582332398,0.034859197975576,0.487858679885499,0.0,COC(=O)C1=C(C(=O)OC)CCCC1,2,2.45204505,COC(=O)C1=C(C(=O)OC)CCCC1
7904,0.440687369525516,0.7072391812341721,0.00730814149132,0.2761642725034248,0.3394070854642911,0.023439002723562,0.0070533776099551,0.0197786656221725,0.3526683499410118,0.3065210877502278,0.0487549317158487,1.0,0.4827784193909291,0.3608783192848073,0.1098317937321032,0.9677459276971188,0.0,0.5089414699549968,0.0066306280418814,0.0858965422512135,0.8539785820566999,0.0125062767852494,0.0131662881855563,0.0583700646296709,0.0072535438822354,0.0104719470304945,0.0347834826862518,0.4882011371581943,0.0,CCOC1CC(C)CCO1,2,1.485,CCOC1CC(C)CCO1
6094,0.17808875312681,0.5084062396768333,0.0,0.2271252842448602,0.2904098105702824,0.0,0.209215902733627,0.0108387911922089,0.3524253841525919,0.1998607490521913,0.0379892600421372,1.0,0.5048191033865701,0.3614692074650869,0.1703036947376776,0.970392680240916,0.0,0.740097211874346,0.0,0.0466356948925825,0.3102859150147566,0.0,0.0113226712470995,,,0.0,0.5909052735072127,0.7925634208188197,0.0,BrCCCCCCBr,2,1.843268382,BrCCCCCCBr
10401,0.5736094848526057,0.7627209330315234,0.0342960074427443,0.3190876057770759,0.4752620621885876,0.0489925678438977,0.011795341149942,0.0223925607543759,0.3472723254795479,0.4300551709032031,0.0197823962175663,1.0,0.6009117757497006,0.3566038973775363,0.2350148325263907,0.94689256016193,0.0059250464290919,0.5516656829717226,0.0311165388552647,0.0524282837148027,0.855828238629102,0.0191573503850823,0.0298179641461186,0.2191548544206071,0.1383066452503839,0.0115157840980762,0.0348452545153985,0.4879096824983551,0.0601273311948837,CCC(=O)Nc1c(C(=O)O)ccc(O)c1-c1ccccc1,2,2.154270254,CCC(=O)Nc1c(C(=O)O)ccc(O)c1-c1ccccc1
11855,0.5737778776469711,0.938219247826236,0.0230408361210633,0.240801845343499,0.5231977895950447,0.0237243870493498,0.009955896047701,0.0237123578408921,0.3488789545407781,0.3572272708766953,0.125109521667177,1.0,0.509738470199916,0.3585169917192998,0.146144648668262,0.9562687295353476,0.0,0.5494552219494678,0.0209047969684452,0.1002417077861514,0.8558196614787875,0.0858063227990809,0.0249831252716009,0.2445595799559034,0.094244677014991,0.076684194492293,0.0348149188460047,0.4879708781024915,0.0921939820665072,CC(C)(C)NC(=O)C1CCC2C3CCC4NC(=O)C=CC4(C)C3CCC12C,1,2.9500117830000003,CC(C)(C)NC(=O)C1CCC2C3CCC4NC(=O)C=CC4(C)C3CCC12C
11133,0.573598351761486,0.7398481108962377,0.0157247768166432,0.2830537667775739,0.4363617281953554,0.035158504085343,0.0106937477704077,0.0395013708326918,0.3527088928940532,0.3807412113809677,0.0193148488112453,1.0,0.5687860323881437,0.3574501615710604,0.1637635427414873,0.9509627938962728,0.0,0.3818398444469871,0.0142669851475368,0.0572634389105794,0.8539205608901728,0.0167050473711174,0.026751916227497,0.1205362043649854,0.0190096627068851,0.0151149535924887,0.034772817247361,0.4881879011926794,0.0737497036408024,CCOc1ccccc1OCC1CNCCO1,2,1.831227864,CCOc1ccccc1OCC1CNCCO1
3527,0.4422964250808772,0.4948897997276044,0.0104119242265286,0.4773735315368987,0.1572283478293697,0.0235816948864559,0.0003602060029755,0.01379243464044,0.3417001880200047,0.47596533116433,9.134120781371808e-05,1.0,0.5845240895729156,0.3669984859581148,0.1437221208032383,0.996168905269199,0.0,0.4064633498698199,0.0094466694204486,0.0,0.855270005052686,0.0,0.0114154348039426,,,0.0,0.0348404567426599,0.4879506730348406,0.0,COC=O,2,1.694308789,COC=O
1469,0.4414170094825762,0.7069577347932752,0.0067578534808685,0.2899491570118338,0.2911396765264202,0.0118621935246749,0.0660644288307216,0.0113060737313311,0.3473376525079235,0.3358489567842203,0.0285147803335563,1.0,0.6427417031325725,0.361667288580698,0.2069256240574649,0.9713783239249548,0.0,0.5483199613289358,0.0061313553995079,0.0538131216151038,0.8556363095974007,0.0,0.0168631780166767,0.0233287394257254,,0.0,0.2040105681637483,0.4880212300022061,0.0,O=C(Cl)CCCCCl,2,2.093488926,O=C(Cl)CCCCCl
12859,0.575914630624996,0.7218866796334531,0.0260179338466715,0.3556981634607878,0.3207102610655415,0.0,0.0081870119798985,0.0101390340728975,0.3488613821119137,0.4556671324788616,0.0103079165089854,1.0,0.7140012011608955,0.3596241505300322,0.2157759345979841,0.9618077629439976,0.0056475573249734,0.5385337370739736,0.0236058978825811,0.0514484341479737,0.8558573267167041,0.0179449798006093,0.0246598668630297,0.0268512759476997,0.0217606316467063,0.0039269801364354,0.0348155000021585,0.4879707606532127,0.2729082055064863,Cc1cc(=O)[nH]c(=O)[nH]1,3,0.29120703,Cc1cc(=O)[nH]c(=O)[nH]1
5277,0.5741415431654706,0.752353746769571,0.0197034778994041,0.1188471090665281,0.4855585344765367,0.0362157852837298,0.1356457807109743,0.0255705431344212,0.3472876731154608,0.4042622263265146,0.0334877223340213,1.0,0.6235129697423051,0.3571819110560275,0.2360316498460395,0.8492506742083797,0.0117990747112911,0.375221223265755,0.0269643145776835,0.0736649549742496,0.8556705209419619,0.0383164552507896,0.0317830218768378,0.2100863309314172,0.126369300078722,0.0179228679649193,0.1745017004236101,0.487937573408806,0.0621143024592578,COc1ccc2c(c1)Sc1ccc(C(C)C(=O)O)cc1N2C,2,2.631,COc1ccc2c(c1)Sc1ccc(C(C)C(=O)O)cc1N2C
9189,0.995809388409126,0.7586206629721716,0.0135275836813871,0.2862882370015535,0.5613367881362353,0.0568832090775918,0.0115677717535126,0.0579946156010728,0.3524435035673193,0.4190812037893002,0.0186639580950147,1.0,0.6067873461092103,0.3570285459129073,0.2042685059330105,0.9489893698623744,0.0,0.3766754738926063,0.0122734864675562,0.1674973461058896,0.9953483714919352,0.0463353529078355,0.045717405956407,0.3821798894478745,0.1042430600369748,0.0275092155383295,0.0608378342733545,0.4132078749576602,0.0831449574074023,COc1ccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(OC)c1OC,1,3.183612005,COc1ccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(OC)c1OC
1843,0.5742759123731898,0.752182475260288,0.002565371444407,0.1188465974465001,0.5017607485468327,0.0,0.1356458260993907,0.0314798062343212,0.3545115028636266,0.3375909000827816,0.0613519423984881,1.0,0.5686481594509397,0.3574195430030991,0.2165163606365245,0.8492504043027663,0.0,0.4943488433147996,0.0114150248738348,0.1198692081383104,0.7138282490023674,0.0496799714268854,0.027573416657672,0.2785703102002891,0.0741239404119011,0.0327824671368452,0.204001789811908,0.5355252303231822,0.1153274056219559,CN1CCCCC1CCN1c2ccccc2Sc2ccc(Cl)cc21,2,2.475838193,CN1CCCCC1CCN1c2ccccc2Sc2ccc(Cl)cc21
3500,0.4394234983870271,0.7043384484649611,0.008008867950672,0.2886119298677907,0.2677615743295912,0.0126340903972739,0.0115544136959173,0.0113950958760366,0.325348090505247,0.3122389080284143,0.038263808228407,1.0,0.4758212299714663,0.3565298922325379,0.1341610678718667,0.9465257535501476,0.0060587090966886,0.5542478938079445,0.0072663924857671,0.0,0.7113059761146348,0.0,0.005676062267875,0.0307370380080616,,0.0,0.0347353259749434,0.4883123061936094,0.0,C#CC(O)CCC,1,2.891497634,C#CC(O)CCC
3485,0.5751300461473268,0.711622385820905,0.0154041053860923,0.3580567202318645,0.2987411711330998,0.0,0.0097363076182689,0.0051008047451051,0.3544878623437216,0.320256927085237,0.0103079165089854,1.0,0.5477532620785761,0.3582731797065558,0.1837366804905151,0.9552795717879228,0.0,0.5507073614626992,0.013976042096945,0.0271096853185327,0.7151894598576833,0.0146520146520146,0.0123443620123715,0.054767175521626,0.0048356959214902,0.0046831970833925,0.0176034926816119,0.5353845645025199,0.2904496164930882,Cc1ccc(N)nc1,1,2.732972433,Cc1ccc(N)nc1
3770,0.4422958339194089,0.7281542412495979,0.0140659949721886,0.3221301252229832,0.3502531781879477,0.0353011962482369,0.0091172023600154,0.019454453114988,0.3417573389687372,0.4127723424980575,0.0103079165089854,1.0,0.5466992388745544,0.3588629335142148,0.1615140608122797,0.9578428762501676,0.0059250464290919,0.3777201838366166,0.0127619834413893,0.0243809785274503,0.8565394817318409,0.0,0.0186460700014263,0.0215423486219559,0.0145070877644708,0.0,0.0348413341781731,0.4879393259077749,0.0,C=COCCOC(=O)C(=C)C,3,1.419841754,C=COCCOC(=O)C(=C)C
12939,0.4413917233143443,0.5237778890552275,0.0067578534808685,0.3101322272860289,0.2904098105702824,0.0118621935246749,0.0087455063671205,0.0064171610508044,0.3417751227346504,0.3385353896048214,0.038731355634728,1.0,0.463089744505385,0.3592435395960943,0.1282523216128264,0.9597394341401434,0.0,0.539578534673032,0.0061313553995079,0.0,0.8546100062573943,0.0,0.0056613356235497,,,0.0,0.0348049452871874,0.4880212783007334,0.0,CCCC/C=C/C=O,2,1.935941111,CCCCC=CC=O
1502,0.587811930583791,0.9400699777501922,0.041493299550664,0.0303413953956228,0.5320559407586831,0.0562704109817062,0.135963879918107,0.0322711908155293,0.3466917374754585,0.4126101314672766,0.0294397524574623,1.0,0.7285243405913421,0.3572604520110622,0.2412178809137752,0.845144307046172,0.0216140946073886,0.4147880216215968,0.0406565974030638,0.0995684214627622,0.8559944999870683,0.0268451656611079,0.0638872836479052,0.2516037415375814,0.0933185011668488,0.0112819549522427,0.2040017922465379,0.4879207669363108,0.1349834264479523,CCS(=O)(=O)CCC(=O)NNC(=O)N1Cc2ccccc2Oc2ccc(Cl)cc21,2,2.164258649,CCS(=O)(=O)CCC(=O)NNC(=O)N1Cc2ccccc2Oc2ccc(Cl)cc21
2521,0.4420849153667854,0.9361521948457552,0.0177200657178487,0.0633672008352148,0.5098818516046955,0.0428315567234548,0.1356943740719477,0.0171664943872941,0.3490738665305029,0.4244596939417616,0.0776459182479123,1.0,0.5478601510434812,0.3571299256470577,0.1828504613828845,0.8497742396421618,0.0112770790637369,0.3831391063433379,0.0229773172177223,0.0,0.8548282778304609,0.0213495499074952,0.0330889742471971,0.160531163603038,0.0301494776104381,0.012091962873991,0.1745277477535457,0.488083363984061,0.0,CCC(COc1ccc(C(C)(C)C)cc1)OS(=O)Oc1ccccc1C,3,1.372,CCC(COc1ccc(C(C)(C)C)cc1)OS(=O)Oc1ccccc1C
3182,0.5771243759714004,0.9423431901262292,0.0312714028385359,0.031603613937474,0.4757183040403541,0.0208265225705754,0.1358611734025188,0.0362267262875083,0.3253537018895854,0.4488817338796155,0.0103079165089854,1.0,0.7651799004503209,0.3569981361919033,0.2607051621744021,0.8478138554127058,0.0101336330488207,0.525111339665203,0.0313823386792622,0.0860024547050709,0.8550294208816968,0.0505611219378188,0.0511729374645419,0.1294000009984133,0.0586042165137669,0.024321619718707,0.2040017890835671,0.4879904687515021,0.237253264167433,Cc1ccc(-c2c(Cl)nc(C#N)n2S(=O)(=O)N(C)C)cc1,3,1.636545397,Cc1ccc(-c2c(Cl)nc(C#N)n2S(=O)(=O)N(C)C)cc1
4795,0.5778439416141945,0.9360389318479682,0.0565094320948553,0.0227799405150863,0.5210972498474135,0.0,0.1358731597183137,0.0498944367467745,0.3250770433031313,0.3890444998207701,0.0569382194592989,1.0,0.6030173247586706,0.3622883736001452,0.1944628896284287,0.8653674961472505,0.0144172644280975,0.5022051745257488,0.0512706309153929,0.0635431645845105,0.7241350495869685,0.0,0.0500208511148357,,,0.0,0.1650666022506287,0.5348319087284399,0.2298515603932348,N#CCC[P+](CCC#N)(CCC#N)CC[P+](CCC#N)(CCC#N)CCC#N,3,1.617455378,N#CCC[P+](CCC#N)(CCC#N)CC[P+](CCC#N)(CCC#N)CCC#N
7731,0.5742296897736205,0.9377176368920532,0.0129456244185355,0.2517524872432189,0.4576401835974998,0.0243535917590549,0.0110572209483499,0.0382298896824319,0.3524377960261999,0.338224985082961,0.0462540967518062,1.0,0.5147229370751136,0.3571846634947825,0.1467689129368131,0.949700160587828,0.0055595223406923,0.3751165369356242,0.0117454787090749,0.0545211208581261,0.8535876791975637,0.023337030188035,0.0189065831335825,0.1399153026723688,0.017271424783737,0.0217539019827372,0.0347607289265302,0.4881987331906204,0.06590512317011,COc1cccc([C@@]2(O)CCCC[C@H]2CN(C)C)c1,1,3.062649595,COc1cccc(C2(O)CCCCC2CN(C)C)c1
3910,0.3458442414892828,0.7606558137696615,0.0,0.2869591559518181,0.4476474713270068,0.0,0.0663165734942141,6.257541731269304e-05,0.3528555886315466,0.3424808035867402,9.134120781371808e-05,1.0,0.5531765686800466,0.3566977373668902,0.3635445731346198,0.9471709971040306,0.0,0.5998286433632238,0.0,0.0926653287045344,0.6062812096293014,0.0231113592555256,0.0231567154341596,0.2174708816674092,0.0947899944149648,0.012091962873991,0.2040304984445511,0.7848775633137459,0.0,ClC(Cl)=C(c1ccc(Cl)cc1)c1ccccc1Cl,2,2.557985417,ClC(Cl)=C(c1ccc(Cl)cc1)c1ccccc1Cl
6659,0.4421533063721345,0.937858676113238,0.0140659949721886,0.0244087953330892,0.3957895078976673,0.0336788742236962,0.1391446479935381,0.0308665926482277,0.3516074174411102,0.4581337683041272,0.0307410671113289,0.8693575973482496,0.6494652553544398,0.3637467136979429,0.150686706737187,0.8419580269023209,0.0067472271147498,0.5414447124914346,0.0344605879923133,0.0503346741482759,0.8545974633801379,0.0,0.0391600468790172,,,0.0,0.1745783209585566,0.4881261559039535,0.0,CCOP(=O)(OCC)SCCSCC,0,5.236108802,CCOP(=O)(OCC)SCCSCC
10677,0.4437609917728164,0.937866592331767,0.0296799224054316,0.0307402211948215,0.4825347960882159,0.0557996044339642,0.1357305422647596,0.0134201716986649,0.3489884553319901,0.5704755295637693,0.0307410671113289,0.8308370717407688,0.6830574342846499,0.3565310735379202,0.2325739250399988,0.8698211939519455,0.0133485723954359,0.4081703922985266,0.0304520392952712,0.0501023048547095,0.8581001717995256,0.0295157405124193,0.051528877470833,0.1102621239742189,0.1035216651109652,0.0080127677993056,0.2040017888789495,0.4877339424876127,0.0,CCOP(=O)(OCC)Oc1ccc2c(C)c(Cl)c(=O)oc2c1,0,4.539957599999998,CCOP(=O)(OCC)Oc1ccc2c(C)c(Cl)c(=O)oc2c1
6710,0.5877850108861333,0.7122618679612265,0.0199370533858548,0.2944857040971186,0.4219227996156925,0.0235816948864559,0.0660272935131325,0.0188204596863105,0.3491036619349647,0.4149732996138616,0.0294397524574623,1.0,0.6652635709459677,0.3574603565755569,0.1943916503869991,0.9509041769646316,0.0,0.3913129330706612,0.018088755589878,0.048404386646586,0.8556624250769579,0.0125062767852494,0.0313385370005646,0.0926154169020512,0.0191754998287492,0.0060459814369954,0.2040017846639824,0.4880086207365596,0.1523016407293642,CC(C)NNC(=O)COc1ccc(Cl)cc1,2,2.644717823,CC(C)NNC(=O)COc1ccc(Cl)cc1
6760,0.6024093563644362,0.761252581862587,0.0248817276668184,0.1184592142096953,0.5001340769362962,0.0118621935246749,0.1356452298528156,0.0473225848650626,0.3491076421779353,0.3843758432594721,0.0372313986579358,1.0,0.6390642110873281,0.3569881312887834,0.2085799710735418,0.8493959493035849,0.0,0.4775572418235803,0.0316625060613135,0.0781378053588687,0.8556534078342912,0.0625181950153441,0.047008799117743,0.1883203905014039,0.066241818685384,0.051356711849163,0.1745017002522605,0.4880204958451948,0.2697510429082264,Cc1ccc(-c2nc3n(c2CN=NC(=O)CN(C)C)CCS3)cc1,2,2.632781121,Cc1ccc(-c2nc3n(c2CN=NC(=O)CN(C)C)CCS3)cc1
11821,0.5742744273728626,0.7361659620778118,0.002565371444407,0.1140290194654058,0.4683126903773478,0.0,0.1358735990746886,0.0314798062343212,0.3548431589593924,0.3098992243094977,0.0376129175121765,1.0,0.527769285588196,0.3574510315743858,0.1894138896133102,0.8450337598285561,0.0,0.4795202023378679,0.0124710403907975,0.0726488536115647,0.7130852946141332,0.021916218546247,0.0212585587062962,0.1751466523428621,0.016606469981961,0.0391688335814938,0.1745125510364805,0.5355253361348904,0.1371908632862897,CN1CCC(N(Cc2cccs2)c2ccccc2)CC1,2,2.431733864,CN1CCC(N(Cc2cccs2)c2ccccc2)CC1
3024,0.9956556527287884,0.713035626757206,0.0115204180605316,0.3361885034685576,0.3717943699004465,0.0227245460207992,0.0109582172351444,0.0127812991995425,0.3490298072545779,0.4029109625248044,0.0103079165089854,1.0,0.6440196021053453,0.3572095998639608,0.2065135580745947,0.949902404119591,0.012488484332974,0.55910362689274,0.0104523984842226,0.024880933399369,0.9949609714192472,0.0125062767852494,0.0180339518781895,0.0953070480613632,0.0140064392381388,0.0060459814369954,0.0608287467468634,0.4132596839008279,0.1038648701567002,Cc1ccc(NC(=O)CF)cc1,0,4.378094074,Cc1ccc(NC(=O)CF)cc1
6993,0.5736077172964464,0.7120937953748799,0.0115204180605316,0.2981370629745402,0.3393856085403106,0.0118621935246749,0.0660271865246817,0.0065424448688931,0.3417808706211366,0.3920018157529099,9.134120781371808e-05,1.0,0.70237243997147,0.3574488413222913,0.2754888532820064,0.9509305950436248,0.0,0.5650348634473767,0.0104523984842226,0.0468537340731906,0.854611742486378,0.0125062767852494,0.0180380157225449,0.0777091382754388,0.0048356959214902,0.0060459814369954,0.2040017822791465,0.4880209255505243,0.1222951643366986,O=CNc1ccc(Cl)cc1,2,2.316903669,O=CNc1ccc(Cl)cc1
11712,0.4426035011991271,0.7500967487358323,0.0208238484530572,0.3001421956189858,0.5343375205709516,0.0471633897729119,0.0111774420025255,0.0254887345313112,0.3488873103858647,0.4367387235673183,0.1531672077302894,1.0,0.4738208323528173,0.3570628341723623,0.138553853480435,0.9490914831679736,0.0118500928581839,0.4137637082089387,0.0188933388408972,0.0,0.8568420203957772,0.0084593446035109,0.0251334351614837,0.1958937491950616,0.0575264994862477,0.0060459814369954,0.0348578726382163,0.4878635238563664,0.0,CCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCC,3,1.621774471,CCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCC
10787,0.4410080000604908,0.7088636382120099,0.0109622122369801,0.0599310776676977,0.3826088113813076,0.0335766908642588,0.13557090380796,0.0185738003401489,0.3524212595796746,0.3530673101453621,0.0884115899216238,1.0,0.5438464645897451,0.3622396627100098,0.1104419118230672,0.8720952754098167,0.0085386108424209,0.5397380700583236,0.0148273199116395,0.0,0.8540882092976916,0.0,0.0266565657786153,,0.0108803158233531,0.0,0.1650565639913425,0.4882698251776151,0.0,CC(C)OP(OC(C)C)OC(C)C,2,2.49443415,CC(C)OP(OC(C)C)OC(C)C
1865,0.5750395998752744,0.9400708460668408,0.0300718541538826,0.0303434835885132,0.4346051804359409,0.0451801143296303,0.1359637500047932,0.0328240005933563,0.346775677471732,0.442861205509142,0.0187967514220974,1.0,0.6739427978674244,0.3572633731146725,0.1990132339372173,0.8451437044122857,0.0158030136125214,0.4602251117714206,0.0302939961566782,0.0803379388413939,0.8550683556358226,0.0103605389184842,0.0371477555167431,0.0913391165215383,0.0239506741958061,0.0060459814369954,0.1745494757516442,0.4879527158046248,0.0680277433785759,CCS(=O)(=O)Cc1ccccc1O/C(O)=N/C,2,2.706307836,CCS(=O)(=O)Cc1ccccc1OC(O)=NC
6384,0.4428200706591363,0.9378798510856866,0.0177200657178487,0.0307394169384326,0.5323699600589001,0.0448711045117825,0.1357306261538191,6.257541731269304e-05,0.3516233202315079,0.6689762239521105,0.0613907930148442,0.8149029434601537,0.5482753365513883,0.3570051664211346,0.2093201557946777,0.8698198585709366,0.007764696462892,0.4705952028733339,0.0196009410750525,0.0,0.8552659367208322,0.0485789765064852,0.034122406175347,0.2289214831969155,0.1413355745498392,0.0157079205457417,0.1650821955579047,0.4881067389301149,0.0,Cc1cccc(C)c1OP(=O)(Oc1c(C)cccc1C)Oc1c(C)cccc1C,3,1.613216833,Cc1cccc(C)c1OP(=O)(Oc1c(C)cccc1C)Oc1c(C)cccc1C
2297,0.9961203699673262,0.937937959962515,0.0140659949721886,0.2565519981761472,0.5049155832671899,0.0787506062327344,0.0111902827058711,0.013284044807376,0.3490778071673063,0.4359310614922048,0.0502391229010304,1.0,0.6311239945323899,0.3570699956279899,0.2035545854609271,0.9491540553143444,0.0590556284054735,0.4163761485207979,0.0127619834413893,0.0311036371654511,0.9956878298458866,0.1346764085636293,0.0422675561874361,0.1186410186963425,0.1800933143868723,0.1521768792599991,0.0608561655775888,0.4132060471435063,0.0,C/C=C/C1C(C(=O)OCc2c(F)c(F)c(COC)c(F)c2F)C1(C)C,2,2.255690915,CC=CC1C(C(=O)OCc2c(F)c(F)c(COC)c(F)c2F)C1(C)C
10910,0.4394235427571968,0.7044110741579149,0.008008867950672,0.2985984230942669,0.2677615743295912,0.0126340903972739,0.0116093188015323,0.0113950958760366,0.3253480234021689,0.3266826473892321,0.0193148488112453,1.0,0.4960293228111505,0.3564937132542681,0.1710030954837686,0.9463472316148268,0.0060587090966886,0.5571937797424681,0.0072663924857671,0.0,0.7113071174726212,0.0,0.005676062267875,0.0307370380080616,,0.0,0.0347353264745335,0.4883123059186115,0.0,C#CC(O)C=CC,0,3.451375507,C#CC(O)C=CC
4814,0.5759152111906707,0.7531151522714752,0.0340268017973435,0.320545892064739,0.3578719450287364,0.0126340903972739,0.0088426511458717,0.0153011462240094,0.3488804976183938,0.4576633555062738,0.0200569444038362,1.0,0.7064734580342162,0.3590458490323289,0.2006067106411954,0.9589273388651794,0.0111656055526925,0.5380544027405678,0.0308722903683482,0.0249095518360074,0.8558617394217356,0.0181055276248427,0.0304980547413523,0.0258174941318504,0.0512502846513989,0.0034008645583099,0.0348177023279207,0.4879707594247428,0.2243122532795274,Cc1[nH]c(=O)[nH]c(=O)c1CO,3,1.494460102,Cc1[nH]c(=O)[nH]c(=O)c1CO
2254,0.4403439120631827,0.7407772889442464,0.0109622122369801,0.269475948922547,0.4351849699323042,0.035158504085343,0.1358647180035848,0.0257129636181543,0.3491234333575985,0.3902544898471599,0.029998971518738,1.0,0.5745666017862405,0.3572508110592671,0.1844558184889956,0.8452614676634579,0.0,0.37789748927382,0.0214723155115748,0.024338748829441,0.8539634044015122,0.011912857576339,0.0252456495737696,0.1189972929402782,0.0426752498792811,0.0052359735152472,0.1745121578729019,0.4881758030816326,0.0,CCCOc1ccc(C(=S)OCC)cc1OC,2,2.420006975,CCCOc1ccc(C(=S)OCC)cc1OC
10508,0.4431165842120019,0.9378636426638728,0.0281319899443773,0.0307406055394622,0.4699169815556264,0.0684527993982385,0.1357305371082983,0.0204712327811161,0.3490836163702113,0.56971537750886,0.0200569444038362,0.8322827624177007,0.685992028477738,0.3572726516174377,0.223491691747307,0.8698209012000623,0.0136897428919839,0.4196220251832173,0.0290476104955011,0.0841800750047239,0.856646319177599,0.0125062767852494,0.050209512842466,0.118637201268886,0.0215683802248714,0.0060459814369954,0.2040017884825661,0.4878795799775288,0.0,COP(=O)(OC)O/C(C)=C/C(=O)OCc1ccc(Cl)cc1,1,3.382,COP(=O)(OC)OC(C)=CC(=O)OCc1ccc(Cl)cc1
5837,0.5761666560463647,0.7519335418863743,0.0138126249529879,0.2981327261407377,0.4681643015814186,0.0118621935246749,0.0660274256500201,0.0156890970749411,0.3491758264070732,0.3792992682429901,9.134120781371808e-05,1.0,0.6225663983301626,0.3572574311009946,0.2950729128527862,0.9499808986327,0.0,0.5105045263076154,0.0125321025125267,0.124869668969769,0.8556568657260011,0.0380839795697085,0.0260100763393042,0.2154422948131402,0.0507696226110355,0.0202824571817197,0.2040017861246587,0.4880207351843801,0.1337152560946924,O=C(c1ccc(Cl)cc1)n1ccnc1-c1ccccc1,1,2.849311902,O=C(c1ccc(Cl)cc1)n1ccnc1-c1ccccc1
12520,0.5746762708052453,0.938909025353972,0.0184207921772006,0.2516701773900143,0.5065262535538559,0.0473072791171139,0.0110524223440617,0.0494419711590235,0.349121822608537,0.434318828796304,0.0835927965248539,1.0,0.5160300177232111,0.3571997927113406,0.1508143190144583,0.9498012671849496,0.0114845687697843,0.4210982476528713,0.0167130619062157,0.0820684711735597,0.8565254847289296,0.0351202416560282,0.0258728745974999,0.2026454532655852,0.0299713482818298,0.0893322813834724,0.0348412940094951,0.4879404160096983,0.0552204724933592,C[N+]1(C)CCCC1COC(=O)C(O)(c1ccccc1)C1CCCCC1,2,2.647597356,C[N+]1(C)CCCC1COC(=O)C(O)(c1ccccc1)C1CCCCC1
12509,0.5736930124388115,0.7416921262303805,0.0195292860112037,0.1140376956205011,0.4266832495390965,0.0244962839219488,0.1358735505348326,0.0181952695447856,0.3491559598489105,0.3750304315722774,9.134120781371808e-05,1.0,0.6539260743133126,0.3571901195173033,0.2564628218582895,0.8450327117983386,0.0,0.5377048530704842,0.0278622869560532,0.0551706017672559,0.8556469484035172,0.0252205248358828,0.0247222125049972,0.1474714875175982,0.0654095241471157,0.0180614369343297,0.174512549410786,0.4880126108717078,0.0737754058247569,CNc1ccc(C(=O)c2cccs2)cc1O,2,1.823831802,CNc1ccc(C(=O)c2cccs2)cc1O
7313,0.6045532324701559,0.9414212462253893,0.0655080266830301,0.0320406289247026,0.5634271639685232,0.0641810172885227,0.1359583357176976,0.0414431176987075,0.3449567963389547,0.4633321450865139,0.0145387629168595,1.0,0.7370890767522662,0.3559197846019037,0.2962233034367807,0.8461489933737859,0.0298045866342459,0.5180389698360247,0.0654550026041198,0.0720077784848557,0.8553439608335219,0.0714894443105015,0.0754943635469533,0.3583008923556227,0.1515414798093128,0.0288377744536963,0.1745610852990554,0.4878236838563617,0.151910455910404,Nc1ccc(-c2ccc(-n3nc4ccc5c(S(=O)(=O)O)cc(S(=O)(=O)O)cc5c4n3)cc2)cc1,3,1.83800673,Nc1ccc(-c2ccc(-n3nc4ccc5c(S(=O)(=O)O)cc(S(=O)(=O)O)cc5c4n3)cc2)cc1
1773,0.5748154937625001,0.938000529906844,0.0309665670341851,0.1188945040416565,0.4588231387195701,0.0363584774466237,0.1356455205074772,0.035561059338043,0.3468285359298811,0.4661226909222678,0.0175316273635084,1.0,0.7641062075713236,0.3574453653647962,0.2600894400221212,0.8493148506783238,0.0058540170600438,0.5344946950540468,0.03718324024353,0.1302567408670456,0.8558141323921802,0.058382668502467,0.0435142044000522,0.1576101947086775,0.0732284342918218,0.0548377785791036,0.2040017881471069,0.4879711890972449,0.1345723478619403,CC(=O)C[N+]1(CC(=N)O)C(=O)Sc2ccc(Cl)cc21,2,1.932704187,CC(=O)C[N+]1(CC(=N)O)C(=O)Sc2ccc(Cl)cc21
12292,0.4399139772615414,0.7300342984964201,0.00365407074566,0.2270814109731125,0.4969048901532892,0.011719501361781,0.2091794698689163,0.0121294814454369,0.3524322365971623,0.3072426049152507,0.1235341256056349,1.0,0.4586601270141059,0.3570264739839247,0.1470315541588586,0.9489603246519106,0.0,0.500769348041967,0.0033153140209407,0.0233178474462912,0.853359404300846,0.0136396140627531,0.0125339534764732,0.2635610306897105,0.0437343007299866,0.0282603357094624,0.590896543624856,0.4882403369926569,0.0,CCCCC(CC)COC(CBr)c1ccc(C2CCCCC2)cc1,1,3.199124115,CCCCC(CC)COC(CBr)c1ccc(C2CCCCC2)cc1
3113,0.5732449028916904,0.5133468683515549,0.0103010748431283,0.2982551707292407,0.4170727051215954,0.0,0.007285584324664,0.006678571760182,0.3524254231372969,0.1992228719448287,0.1334761527205368,1.0,0.3980522961020286,0.3609335999864302,0.0851188181439732,0.9680817547225784,0.0,0.7267853500518111,0.0093460965140712,0.0,0.4279861006878233,0.0,0.0056720458047338,,,0.0,0.0174246992093454,0.5357765899785316,0.0667285813177346,CCCCCCCCCCCCCCCN,2,2.537315273,CCCCCCCCCCCCCCCN
13188,0.4413926671949197,0.9351995349959168,0.0067578534808685,0.2461319503351174,0.2707471917108931,0.0118621935246749,0.0663058880793512,0.0167416914174527,0.3418214475473191,0.3768646055572467,0.0064855813891199,1.0,0.7386287392157364,0.3626411820531511,0.3541537622033494,0.9749540691494044,0.0043012248624508,0.5411053599023978,0.0061313553995079,0.0,0.8546114352006482,0.0,0.0223000066148391,,,0.0,0.2040224709498161,0.4880212914574644,0.0,O=CC(Cl)(Cl)CCl,1,2.665,O=CC(Cl)(Cl)CCl
7964,0.5761092908317857,0.7284698662722743,0.0282824283932777,0.1191419136810324,0.4403688666055975,0.0474125956648115,0.1356751744427354,0.0534359147919992,0.3488819622716496,0.4929663924224461,0.0205244918101572,1.0,0.7432232124399076,0.3634516192199035,0.1818050015307336,0.8490261033332757,0.0120961246183141,0.4291452160602531,0.0438354196224923,0.0616637058756298,0.8570646518498067,0.0,0.0574430958187522,0.0081320010780639,0.009937452469845,0.0,0.1745115318512333,0.4876526607610559,0.2126821332444688,CCOC(=O)N(C)SN(C)C(=O)O/N=C(\C)SC,1,3.116,CCOC(=O)N(C)SN(C)C(=O)ON=C(C)SC
7704,0.5747338081339535,0.9363758316339458,0.0323442665135889,0.2524702834266119,0.4891922603687855,0.0592747891894864,0.0098956332266119,0.0316552345489074,0.3417427440847738,0.4191287924566148,0.0591645062370716,1.0,0.5754744106116029,0.3582867059641417,0.1645456112588301,0.9550058439068008,0.0229142818520966,0.4063420664863455,0.0293457373251198,0.0280895348853616,0.8566828093576877,0.0178018251803365,0.0370457950063098,0.1070298751812797,0.115246899182363,0.0055535885681167,0.0348551091887418,0.4877168874934285,0.0548404807334152,C=CCON/C(CCC)=C1/C(=O)CC(C)(C)C(C(=O)OC)C1=O,2,2.155616804,C=CCONC(CCC)=C1C(=O)CC(C)(C)C(C(=O)OC)C1=O
5925,0.4423718340869644,0.7385684046328785,0.0380925988242047,0.2599748291031725,0.5319990867269763,0.0732034674400587,0.0075451890760673,0.0596224227987719,0.3491006029974907,0.3921425641427535,0.197927321055319,1.0,0.4881789631766791,0.3608992589820126,0.1164630024939324,0.9679072493910912,0.0242348363867545,0.4137528429881782,0.0345611608986907,0.0280895348853616,0.8565357253212506,0.0265648722283537,0.0366417076933176,0.1287154041947265,0.0628104440521866,0.0177966784073887,0.0348482317751852,0.4879194970104837,0.0,CCCCCCCCCCCCCCCCCC(=O)OCC(O)C1OCC(O)C1O,3,1.63405682,CCCCCCCCCCCCCCCCCC(=O)OCC(O)C1OCC(O)C1O
42,0.4401181926865387,0.9382965201404752,0.00730814149132,0.2497510491500295,0.4683111685677504,0.023439002723562,0.011201172319835,0.0175570206740208,0.352903518410576,0.3111689374369605,0.104666715154692,1.0,0.4643473538548384,0.3570334397973009,0.1547880611642745,0.948999700328726,0.0,0.4973292151376952,0.0066306280418814,0.0280895348853616,0.8540081903541427,0.1222419856865226,0.0136054785307082,0.1296739989537859,0.0256924896526316,0.0797725608699834,0.0347628482378111,0.4881890353471994,0.0,Cc1ccccc1COC1CC2(C(C)C)CCC1(C)O2,2,1.780092788,Cc1ccccc1COC1CC2(C(C)C)CCC1(C)O2
1130,0.6027283439525946,0.7428168442938801,0.0634375185573744,0.2899527027411539,0.6274031250780802,0.0708877768222617,0.0660690679855491,0.0492707355561637,0.3468507106496905,0.4262155327947599,0.0587881637071108,1.0,0.6719432710394201,0.356685284060046,0.246318793252677,0.9472227787842838,0.0352015825430689,0.3788028247804356,0.0575564375639804,0.0497618667987381,0.8562769687005098,0.0480507682532084,0.0886728760387833,0.4470864353492602,0.2511258880733946,0.0225639099044855,0.20401060193698,0.4879708574881737,0.1527810443507403,CCOc1ccc(NC(=O)C(N=Nc2ccc(-c3ccc(N=NC(C(C)=O)C(=O)Nc4ccc(OCC)cc4)c(Cl)c3)cc2Cl)C(C)=O)cc1,2,2.314933673,CCOc1ccc(NC(=O)C(N=Nc2ccc(-c3ccc(N=NC(C(C)=O)C(=O)Nc4ccc(OCC)cc4)c(Cl)c3)cc2Cl)C(C)=O)cc1
3001,0.439914370177934,0.7078138881202054,0.00365407074566,0.2793901833599549,0.3218008835033396,0.011719501361781,0.0068880339313937,0.0124033920325368,0.3524457110429203,0.2556979545071572,0.0764362752490004,1.0,0.4379473440926377,0.3611418936530656,0.1026018572902611,0.969098974528419,0.0,0.4951108951800115,0.0033153140209407,0.0,0.8534764667924302,0.0198322841112567,0.0066469142200986,0.0659836393778577,0.0072535438822354,0.020943894060989,0.0347525882546627,0.4882404596665693,0.0,CCC1CCC(CC)O1,2,1.57645992,CCC1CCC(CC)O1
6620,0.4401105151921429,0.7622686108624191,0.011662938696332,0.2885450375768266,0.3737667320377753,0.0243535917590549,0.0661328584190076,0.0124118755421647,0.3526233615637412,0.4106754474812669,9.134120781371808e-05,1.0,0.7213911127701823,0.357439250864893,0.3424868103444251,0.9504601942314936,0.0,0.3824680810958315,0.0105817065067078,0.0265388823119662,0.8535909192667656,0.0187708746906008,0.0295221196541303,0.0392661070671372,0.088255949006193,0.0039269801364354,0.2040193975772203,0.4881968757889742,0.0,COc1c(O)cc(Cl)c(Cl)c1Cl,2,1.8827155,COc1c(O)cc(Cl)c(Cl)c1Cl
4055,0.5731425249279012,0.9415489517802932,0.0373324887666026,0.0305600322218809,0.4380589338110415,0.0416530451411508,0.1359897109627983,0.02289689915394,0.3454504181948949,0.419204269193414,0.043704297635193,1.0,0.7258713743970289,0.3570311698861313,0.2278362502314996,0.8450796412135114,0.0197132901313926,0.5195929613972674,0.0398915249366929,0.0,0.8553287304817278,0.0309080689853293,0.0429468433919854,0.1187898683872765,0.0479013483916122,0.0280963668963592,0.1745596063730343,0.4878885455010903,0.0622001001827352,Cc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)CCC2,3,1.439843231,Cc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)CCC2
12119,0.5815839905928273,0.7611042815936256,0.0427957798056176,0.2666686016961636,0.5261366779589455,0.0593441834973329,0.0660247287838295,0.0421835004622499,0.3471919462534905,0.4314879332402843,0.0394734512273189,1.0,0.6732899871912006,0.3571119575830583,0.2221320326686115,0.9494258203818884,0.0284849570395395,0.4104640154220358,0.0388283256407032,0.1288775635563681,0.9952020741378476,0.0221739253726951,0.0552334753765201,0.2308876144741918,0.221481910413388,0.0101017490821426,0.2040017885639293,0.4852840176627923,0.0904725077267966,CCOC(=O)C1=C(C)N=C(CCl)C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1,2,2.611551255,CCOC(=O)C1=C(C)N=C(CCl)C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1
3074,0.4397646552285021,0.9378675431745952,0.00365407074566,0.0145678668191027,0.4233988265072351,0.0111922302880862,0.1437325937287029,0.0119152613855125,0.3514586433991695,0.3356349046316697,0.0469717102681117,0.9095280639255066,0.6812902526936061,0.3572277469660623,0.22440634549369,0.8231187095647133,0.0054260711863822,0.523824758447361,0.0274528115515166,0.0214165510182173,0.8532647900167665,0.0125062767852494,0.0321293647117139,0.0783895672468206,0.009937452469845,0.0060459814369954,0.204001791967601,0.488276423625622,0.0,Cc1ccc(SP(=S)(CCl)OC(C)C)cc1,1,3.15991057,Cc1ccc(SP(=S)(CCl)OC(C)C)cc1
3275,0.5736087269273196,0.7487335916525629,0.0182782715414002,0.3339360871544385,0.3618984208293013,0.0237243870493498,0.0109595818955229,0.0118802508362567,0.3485213834869506,0.431757892829004,9.134120781371808e-05,1.0,0.6427417031325725,0.357221956622044,0.2969989061631875,0.9499251503220096,0.0116037471092701,0.5471555371868064,0.0165837538837305,0.0,0.8559710028601172,0.0462135261611574,0.0184410664656359,0.084942586562536,0.0615483608011545,0.0194535302779831,0.0348171276264926,0.4879644923053726,0.114770633046401,O=C1Nc2ccccc2C1=O,2,1.7282195,O=C1Nc2ccccc2C1=O
846,0.4403272935852724,0.705964614112594,0.0135750905599873,0.28375916673196,0.3251445289472731,0.035158504085343,0.0052160259973615,0.0391185845952413,0.6620498133805671,0.3293288861365332,0.0181052058123334,1.0,0.5584087694724108,0.3627129342302502,0.1506262401777918,0.9766364324465732,0.0,0.4995005472613671,0.0123165891417179,0.0,0.8536735480563123,0.0103605389184842,0.0190301387217106,0.0524748569747312,0.0036267719411177,0.0148095695149779,0.0347732201981032,0.4881895993915152,0.0,C(OCC1CO1)C1CO1,1,2.439559673,C(OCC1CO1)C1CO1
10800,0.5736612254412983,0.5248141686614471,0.0150636394227914,0.3001214623715129,0.4823504194033466,0.0,0.0089580272473023,0.0199105644459207,0.3524254231372974,0.2265917504950033,0.1524251121376986,1.0,0.4186141600865434,0.359137199580986,0.0947983019263553,0.9592940044510552,0.0,0.6482457038948866,0.0136671395987859,0.0,0.5697739699906459,0.0,0.012256524458015,,,0.0,0.0174619584309914,0.5356687391707194,0.1003070931892593,CCCCCCCCC=CCCCCCCCCNCCCN,2,2.673756063,CCCCCCCCC=CCCCCCCCCNCCCN
12395,0.5755040699734526,0.9351982056420124,0.0133098438211365,0.2601525408278957,0.4570047150548103,0.011719501361781,0.0660273886993596,0.0258725069857828,0.3525914955769789,0.3404484263560003,0.0397479994135888,1.0,0.5848660262577565,0.3572437956414161,0.1789275587348203,0.9499001907824456,0.0,0.5068211778198781,0.0120759325443149,0.1318290111876381,0.8533600713933783,0.0279077001960329,0.0259268375112418,0.1373747734432123,0.0456588129002588,0.0121296329047162,0.2040017857248022,0.4882402772141613,0.1334856436643871,CCOC(C1=NCC(C)(C)CN1)c1cccc(Cl)c1,1,3.470671952,CCOC(C1=NCC(C)(C)CN1)c1cccc(Cl)c1
8281,0.4422687145004467,0.7078127092388229,0.0104119242265286,0.2173715216778453,0.2677615743295912,0.0235816948864559,0.4200407624377011,0.0172514014627495,0.3490301966068271,0.4054526587386286,0.0103079165089854,1.0,0.6583267817980005,0.3637356516213853,0.2138974748562811,0.8654425620482037,0.0,0.4107227036755486,0.0094466694204486,0.0,0.8565169853398704,0.0,0.0175759257676308,0.0182557251738753,,0.0,0.999956372817832,0.4879544516755328,0.0,CCOC(=O)CI,0,3.631447828,CCOC(=O)CI
13124,0.4407158060660909,0.9354173765372932,0.00730814149132,0.2683542196360162,0.3013390671006927,0.023439002723562,0.0061059175759445,0.0192702757891084,0.3526651573890162,0.3001985649980172,0.0385383564146769,1.0,0.5048191033865701,0.3617193772591277,0.1143505040082547,0.971737103551692,0.0,0.5113937812170042,0.0066306280418814,0.0,0.8544576910046173,0.0155408083777263,0.0130593836797654,,,0.0154817038650345,0.0347840545782062,0.4882026752832206,0.0,CCC1(C)OCCO1,2,1.645,CCC1(C)OCCO1
4531,0.4430766115504965,0.9378641201113956,0.0281319899443773,0.0307407693398611,0.4308814070378839,0.0684527993982385,0.1357304747820371,0.0261332512556642,0.3490783375973295,0.5700425642133142,0.0409576424125007,0.834114673292201,0.6135080558305129,0.3592305475795652,0.1522136236561982,0.8698215162512261,0.0136897428919839,0.4138368518374955,0.0290476104955011,0.0,0.8566456340028985,0.0,0.0448622062856369,0.0359778344854748,0.0072535438822354,0.0,0.1650821897986502,0.4878812449219096,0.0,CCOC(=O)C=C(C)OP(=O)(OCC)OCC,0,4.082834311,CCOC(=O)C=C(C)OP(=O)(OCC)OCC
6349,0.1460345203397621,0.7437330620384528,0.0,0.2889454891479396,0.4270334983416777,0.0,0.0125885456816283,6.257541731269304e-05,0.3524311338395144,0.3239372193408408,0.0584224106444807,1.0,0.3862052210496328,0.3558300493453474,0.1737439479323755,0.9431187116792652,0.0,0.5560478423175792,0.0,0.0,0.5957574037399536,0.0238257151526781,0.0,0.1993120415532572,0.0803187759551967,0.0104719470304945,0.0031134876375721,0.7835459980251478,0.0,CC(C)c1ccc2ccc(C(C)C)cc2c1,2,1.696392388,CC(C)c1ccc2ccc(C(C)C)cc2c1
11799,0.5740649293624298,0.7618616038305357,0.0252103169104693,0.2964549626528174,0.5137266901332952,0.0473060819358058,0.0660683448274618,0.0247186142113447,0.3488840836446503,0.4357493258593069,0.0482058353433089,1.0,0.662749665205455,0.3570564151094058,0.2603826854106175,0.9489724158277568,0.0059250464290919,0.4151570858393838,0.0228731524218314,0.0707347577287222,0.8566637406124548,0.0678955650797946,0.0433262374144082,0.2800664481497406,0.1579700908562102,0.035452120519699,0.2040105830101253,0.4879010600215611,0.0541121922867378,CCOC(=O)C(Cl)=Cc1cc(N2C(=O)C3=C(CCCC3)C2=O)ccc1Cl,2,2.253353427,CCOC(=O)C(Cl)=Cc1cc(N2C(=O)C3=C(CCCC3)C2=O)ccc1Cl
8859,0.5770232779371478,0.7471449338560808,0.0269720303252241,0.3036444981992565,0.5518898416469304,0.0243535917590549,0.0114203136550037,0.0270181736924779,0.3526645659823327,0.386144560768758,0.0482058353433089,1.0,0.5518774435986239,0.3572296899764973,0.2219258758766166,0.949931585552704,0.0,0.3801641169305135,0.0244715432553294,0.0752163799708483,0.8536007414779891,0.0343859230450884,0.0336740143659208,0.3753838234893011,0.138298330571093,0.0216320301429948,0.0347569132772516,0.4882141925077525,0.1233412165333953,CCCCCCOc1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(O)c1,2,2.189441634,CCCCCCOc1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(O)c1
1554,0.5752092428591673,0.9423351961401518,0.0350759120330964,0.0312139847233314,0.527473196940921,0.0444082174570313,0.1359441668335139,0.0377369721642982,0.3467667812446907,0.4464197702747194,0.0277482026646801,1.0,0.7557444312751901,0.3585249216091353,0.260777390890236,0.8448894406478006,0.015812355888072,0.3897292533527571,0.0449776404877785,0.0579415382563476,0.8557550525495662,0.0511438357982903,0.0649886498234117,0.1589893160551412,0.1300826953799121,0.0678536523611958,0.2040017982321983,0.4879304884529849,0.1381903860898642,CC(C)=CCOC1=C(C(=O)Nc2ccccn2)N(C)S(=O)(=O)c2cc(Cl)sc21,0,4.1662781189999984,CC(C)=CCOC1=C(C(=O)Nc2ccccn2)N(C)S(=O)(=O)c2cc(Cl)sc21
2592,0.5956425860835177,0.9378579015897738,0.0227162057839624,0.015723501223709,0.4232169467419685,0.0333129604983542,0.1437061566215612,0.0247453136948867,0.3513586120419387,0.3799823240582832,0.0377457108392592,0.8979766020311326,0.7821540623994571,0.3618490343196603,0.2002128561150523,0.8235002920921922,0.0056513233957859,0.4137256351160234,0.0447477595589159,0.090296809216264,0.8557728883372052,0.0155408083777263,0.0522680696582805,0.0379734386122595,0.0072535438822354,0.0062831682182966,0.1749161523090922,0.4879935101868873,0.1583518798149266,CCCc1nnc(CSP(=S)(OC)OC)o1,1,2.971,CCCc1nnc(CSP(=S)(OC)OC)o1
11180,0.580691771292704,0.9579156091778844,0.0234169322433143,0.2378086719203672,0.5044167830053793,0.0240868237049027,0.0098211132944312,0.0213122935315243,0.3541898300311498,0.3413144348882013,0.1148017414896449,1.0,0.5276495012900688,0.3587726855039794,0.1547071857554832,0.9575599005212756,0.0055595223406923,0.5193428192699323,0.0212460264722257,0.0280895348853616,0.858740600348463,0.1127509102829782,0.0260927507408522,0.2228050720238964,0.0825194830327841,0.0936978085604557,0.0349047565528946,0.4858465681977189,0.1065006770523294,CC12Cc3nonc3CC1CCC1C2CCC2(C)C1CCC2(C)O,2,1.917074677,CC12Cc3nonc3CC1CCC1C2CCC2(C)C1CCC2(C)O
10468,0.9956556271064516,0.7121066158463544,0.0115204180605316,0.3361895738740872,0.3558880310832987,0.0227245460207992,0.0106778789601601,0.0127812991995425,0.3490405585395102,0.4028829979890739,9.134120781371808e-05,1.0,0.6708823503677094,0.3574515407443854,0.2241573683792783,0.9510931492026172,0.012488484332974,0.5592028800124447,0.0104523984842226,0.024880933399369,0.9949609299161704,0.0063445084526332,0.0180268495908056,0.0664144256040311,0.0072535438822354,0.0069812980203296,0.060828745414973,0.4132596907983986,0.1132173422505252,O=C(CF)Nc1ccccc1,0,4.185,O=C(CF)Nc1ccccc1
116,0.5742569866276581,0.728055166779208,0.0160810784061442,0.2271337210134975,0.4237827558064981,0.0237243870493498,0.2092159805267293,0.0591522266917813,0.3488884274534127,0.3390427094430971,0.0190403006249754,1.0,0.6914520439303155,0.3626037130201281,0.1987001448527662,0.9753852045612976,0.0,0.4952304866918164,0.0145902552037499,0.2173416424844647,0.8558273052534259,0.0084593446035109,0.0376612443894022,0.0758457675358432,0.0029014175528941,0.0108827665865919,0.5909052756219132,0.4879708767317541,0.1720370329917898,O=C(CCBr)N1CCN(C(=O)CCBr)CC1,1,3.209098067,O=C(CCBr)N1CCN(C(=O)CCBr)CC1
6587,0.5761600657005108,0.9361569847515266,0.017466695698648,0.2654452071975204,0.465732319340211,0.0235816948864559,0.0660273937726865,0.0155638132568524,0.349059793997114,0.4125615223821449,0.0399308759449039,1.0,0.6388642640591052,0.3574603512051597,0.2166567327308257,0.95090411430845,0.0115565665029567,0.4113476260267928,0.0158474165334674,0.0998814392311982,0.8556690111859534,0.021916218546247,0.0324662482968049,0.1231157089483334,0.0305022958324329,0.0108827665865919,0.2040017861908994,0.4880089411994814,0.1311594410846071,CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1,1,2.864460648,CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1
6142,0.4422698610715798,0.7093107631282628,0.0104119242265286,0.2804960430617277,0.3394070854642911,0.0235816948864559,0.0068419255173227,0.0122672651412479,0.3491408331275812,0.3900823972135249,0.0666872473541497,1.0,0.499055807033069,0.3611360702102986,0.1308306214778949,0.9689329751890584,0.0,0.4118906886859012,0.0094466694204486,0.0280895348853616,0.8565462762319225,0.0125062767852494,0.0124873976460877,0.0656496956522161,0.0072535438822354,0.0090689721554932,0.0348392706169936,0.4879544083713093,0.0,CCCC1CCCC(=O)O1,3,1.277832225,CCCC1CCCC(=O)O1
6066,0.4422545981585444,0.936430008550747,0.0147667214315406,0.2606747844509152,0.4781589551507372,0.0244962839219488,0.0113187262742322,0.0112589689847476,0.3472651182504862,0.4169248280580019,0.079597656839415,1.0,0.460981492267459,0.3571645937445174,0.1594635129772204,0.9496443484540652,0.0059250464290919,0.5782536977693705,0.013397747885275,0.0265811120099755,0.8556562344453655,0.0192038120407299,0.0112190262665191,0.1616242583151189,0.0327563072772874,0.0096190975643118,0.0348385992739823,0.4879528736930765,0.0,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)O,2,1.875700653,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)O
3786,0.5764430945793613,0.9378633174239552,0.0224509590451117,0.0212426099117694,0.4543025339115489,0.0335766908642588,0.142906647176086,0.0377454027061166,0.3513514078359508,0.4700606474022186,0.0307410671113289,0.8735127516807527,0.7206992361708813,0.3596776428729766,0.1739324498688335,0.8269885850227222,0.006668792743928,0.4670969298314171,0.0354196224924121,0.2225712747128626,0.854116891065283,0.01366484520812,0.0528235815935948,0.047603113083679,0.0217606316467063,0.0031415841091483,0.1748346637045675,0.488252410627584,0.2046421469528093,CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1,2,2.331578801,CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1
12693,0.6090236940567364,0.7410024390386627,0.0326095132524396,0.118451480093198,0.5430973783521291,0.0353011962482369,0.1356452886163175,0.0643279646495927,0.3491225877682524,0.3817438968775785,0.0924112091929243,1.0,0.6275290519303827,0.3572279978771991,0.1735076909625765,0.8493938380139977,0.0,0.3761202625286888,0.0386738743916236,0.1391520303253688,0.8556841444277802,0.030375563149758,0.0595695139301127,0.2405746622873426,0.0458239523325373,0.037134879447743,0.1745017036113099,0.4880024078522447,0.208385969510492,COc1ccc(CCN(C(=O)CCCSc2nnnn2C)C2CCCCC2)cc1OC,1,2.951924925,COc1ccc(CCN(C(=O)CCCSc2nnnn2C)C2CCCCC2)cc1OC
5420,0.5957670252282965,0.7098932753915289,0.0267582493715235,0.3838161424895011,0.2469459154093756,0.0,0.0005656913906915,0.0154091670751988,0.3548215227624614,0.3615263171178684,9.134120781371808e-05,1.0,0.5930690893729846,0.3662890338046595,0.1899257877609335,0.996501753620273,0.0,0.607846206720588,0.0242775812216016,0.0,0.719286725837614,0.0,0.0251574508902487,0.0064543735329626,,0.0036275888621972,0.0187889831024153,0.5276554244634639,0.7892371654572198,Nc1nc[nH]n1,3,1.153777419,Nc1nc[nH]n1
606,0.5737016991483681,0.9365868195229898,0.0151744888061917,0.264815393932834,0.464600326688193,0.0235816948864559,0.011630308203076,0.0133465268276579,0.3489638325200089,0.4637073917204877,0.0875879453628142,1.0,0.5073904993936076,0.356709887009991,0.1434497967586078,0.947388878745448,0.006048062309157,0.4619549672282547,0.0137677125051633,0.079509350596697,0.8566175854887534,0.0132215227408378,0.0185928478310906,0.0683662632514844,0.0673185671052542,0.0045344860777466,0.0348394520988622,0.4879539099762036,0.0578448536555867,CNC(=O)Oc1c(C(C)(C)C)cc(C)cc1C(C)(C)C,3,1.443075554,CNC(=O)Oc1c(C(C)(C)C)cc(C)cc1C(C)(C)C
3388,0.574046278583008,0.7351998128039638,0.0603495714483659,0.2828156049902447,0.4419055516503275,0.0979851356877953,0.0062593675319773,0.0691409943281278,0.3468281038472953,0.4238424719510343,0.0279555612722805,1.0,0.6655409419607988,0.3615812883278424,0.1911886184003335,0.971055798976076,0.0490629067533487,0.5742174222360616,0.0547547637434672,0.0280895348853616,0.8561867523836454,0.0,0.0524489251442395,0.1040821547024796,0.0418783551298739,0.0,0.0348925274121314,0.4878636936440108,0.0759447173067554,O=C(O)CCC(C(=O)O)N(CC(=O)O)CC(=O)O,2,1.980798595,O=C(O)CCC(C(=O)O)N(CC(=O)O)CC(=O)O
5291,0.5959023459210198,0.937866546196592,0.0284289079356281,0.02124208040366,0.4804211657772447,0.0452961922260398,0.142906688758163,0.0304943053860259,0.3490121849077693,0.4893009215445715,0.0402155468199098,0.8617938929648233,0.7046858543708363,0.3591683098434493,0.1720585848965084,0.8269888054256674,0.0121868409716472,0.3864457101116451,0.0408433756577647,0.0824839802612221,0.855794579652298,0.0166750357136659,0.0593007950538039,0.0525265319504013,0.0318070413705537,0.0031415841091483,0.1748346657213468,0.4879891561118255,0.1167294756225828,CCCOP(=S)(OCC(C)C)Oc1cnn(C)c(=O)c1OC,1,3.553,CCCOP(=S)(OCC(C)C)Oc1cnn(C)c(=O)c1OC
4036,0.3458438657573952,0.7580639240106889,0.0,0.2871126273088776,0.4476012006121792,0.0,0.0663165065586683,6.257541731269304e-05,0.3528551102256315,0.3394032887568014,9.134120781371808e-05,1.0,0.5531765686800466,0.3566982544898575,0.3635445731346198,0.94720102435047,0.0,0.5984658493497965,0.0,0.0683265798750934,0.6046858555911416,0.0231113592555256,0.0231182110811615,0.2301300914294242,0.0770862049367514,0.012091962873991,0.204030498441479,0.7848866537957964,0.0,ClC(Cl)=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1,2,2.557985417,ClC(Cl)=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
7034,0.442758762937337,0.94147683898114,0.0135157069617371,0.0249610362742005,0.3533726629027648,0.0208265225705754,0.1392358933301822,0.0159442532332409,0.3467452937892143,0.4375659323589218,0.0108526034010328,1.0,0.8251502353676873,0.3673665812838123,0.5303445213905866,0.8328105817842274,0.0160423031044855,0.5431199645484357,0.0243601946804116,0.0472206816451912,0.8550164797852848,0.0,0.052529211343978,,,0.0,0.2040441243201747,0.4879911319182969,0.0,O=S(=O)(SC(Cl)(Cl)Cl)C(Cl)Cl,2,1.916129543,O=S(=O)(SC(Cl)(Cl)Cl)C(Cl)Cl
8487,0.4399106543145752,0.5127524528485696,0.00365407074566,0.1180054064211616,0.2433605308500427,0.011719501361781,0.13564498504959,0.0250511189983735,0.6429846483398787,0.2583353825766247,9.134120781371808e-05,1.0,0.59295707174382,0.3640238973821674,0.155627544136156,0.849396813745312,0.0,0.4954131976949572,0.0124027944900414,0.0503346741482759,0.8532388345042924,0.0,0.013082863930992,,,0.0272069164664797,0.1745016904487916,0.4882404810065601,0.0,C1CSCCO1,2,1.565972905,C1CSCCO1
13245,0.5755041715686595,0.9354207820335904,0.0133098438211365,0.2568142297927834,0.466039681935217,0.011719501361781,0.06602741302666,0.0258725069857828,0.3524359854685819,0.3405477822671144,0.0492224791221697,1.0,0.5735355755646836,0.357243796565462,0.1730560611122698,0.9499001929066332,0.0,0.5068228719921698,0.0120759325443149,0.1318290111876381,0.8533601143958373,0.026049436693552,0.0260015092336257,0.1429617487102559,0.0456588129002588,0.0121296329047162,0.2040017861034013,0.4882402690619174,0.1274792139423861,CCOC(C1=NCC(C)(CC)CN1)c1cccc(Cl)c1,1,3.525,CCOC(C1=NCC(C)(CC)CN1)c1cccc(Cl)c1
6915,0.4395825345785618,0.7250394533602192,0.016017735901344,0.2190707979761713,0.2941487800783422,0.0252681807945478,0.2092171257052402,0.0335038321096568,0.3524213741348447,0.2930653276013303,0.0143371700019091,1.0,0.6819447711684015,0.3620468940004998,0.2136636092150171,0.9715134086756166,0.0,0.6976805390914067,0.0145327849715342,0.0,0.7111676245763586,0.0,0.0225895591312906,0.0365114503477506,0.0145070877644708,0.0,0.5909052758454415,0.4882608543868664,0.0,OCC(Br)C(Br)CO,2,2.003365945,OCC(Br)C(Br)CO
10187,0.6153156942702955,0.7258890487780185,0.0315683208297868,0.2678401772547614,0.3573789360756587,0.0,0.0071689439434939,0.0122777884369233,0.341287549936449,0.5258832579057068,0.0558197813367473,1.0,0.6472979524453579,0.3607638213673409,0.157692060697458,0.9673439235465128,0.0,0.5847200395647434,0.028641726980478,0.0,0.8585609703224751,0.0103605389184842,0.0305036852973528,0.0554854058182344,0.0145070877644708,0.0181379443109865,0.0348997688925497,0.4858984069363338,0.423330692274044,N=[N+]=NC1CCCCC1N=O,2,2.141620524,N=[N+]=NC1CCCCC1N=O
9077,0.4414612911434861,0.7091634258805612,0.0109622122369801,0.2966769584398177,0.3207102610655415,0.035158504085343,0.0041357424638062,0.0191380571878353,0.3545334586625916,0.3320435356974496,0.0585855085769182,1.0,0.5372881108321136,0.3636238038850622,0.1227423945211071,0.980695174723798,0.0,0.5245096552933564,0.0099459420628221,0.0,0.8547204412068572,0.0179449798006093,0.0195730370104851,,0.0217606316467063,0.0028501029820183,0.0348143846062546,0.4881618905838187,0.0,CC1OC(C)OC(C)O1,2,1.702795453,CC1OC(C)OC(C)O1
922,0.4422986551796908,0.7265029731343465,0.0184207921772006,0.2933644044924904,0.2934762985034055,0.0362157852837298,0.0053695674759685,0.0241081754330358,0.3490471277750185,0.4268267019677547,0.0295314241124171,1.0,0.5515058630102694,0.3623613284134851,0.1274045559171363,0.9745528981965184,0.0119837555257806,0.4125323038486915,0.0167130619062157,0.0,0.8565194292228933,0.0,0.0175759007792863,0.0105399478433887,0.0145070877644708,0.0,0.034841185274655,0.4879406507392276,0.0,CCOC(=O)C(C)O,3,1.158553704,CCOC(=O)C(C)O
2665,0.5761146399070609,0.7141168435448144,0.0250044537698687,0.2981347956095427,0.4732724104803325,0.0357996080320362,0.0660273808127654,0.0380418991219704,0.3491256242438451,0.4801306648816207,0.0095658209163945,1.0,0.6944465367469342,0.3574488383631305,0.2219750602257148,0.9509305844779742,0.006048062309157,0.4589775081361832,0.0226863741671306,0.0754854535284803,0.856856608780425,0.0228668157037336,0.0452485234116578,0.1359422053958595,0.020159000138668,0.0159805426828953,0.2040017866809285,0.487638552733237,0.1843601305055576,CO/N=C/C1=CCCN(OC(=O)Nc2ccc(Cl)cc2)C1,2,2.792,CON=CC1=CCCN(OC(=O)Nc2ccc(Cl)cc2)C1
4932,0.441297352633609,0.7033535022454666,0.019671806647004,0.3031024841670992,0.238286411496581,0.0369876821563288,0.0039033756768743,0.0236121773996155,0.352450652307626,0.4155156586125761,0.0198639451837851,1.0,0.5509332688931463,0.363745773581052,0.1028826550860046,0.9816949950190818,0.0064280707256675,0.5476974722614723,0.0178480989924749,0.0289035036829259,0.8533624865442618,0.0,0.0173247800540758,0.0064543735329626,,0.0,0.0348086729650523,0.4881804581901366,0.0,CCOC(O)O,3,1.115426635,CCOC(O)O
4189,0.5741483683597493,0.7493902093035621,0.0184524634296007,0.2926879088440245,0.4845263791083328,0.0354438884111308,0.0660274535630518,0.0251750453198022,0.3488995211416361,0.4013554371196024,0.0193148488112453,1.0,0.6340200235995872,0.3570099060208356,0.2649420699173654,0.94878578702688,0.0060587090966886,0.3954353151433932,0.0167417970223235,0.1014821512705185,0.8558635438199689,0.0402952608112547,0.0314814342532208,0.2238716858275585,0.1193104175567416,0.0141498157570432,0.2040017869986297,0.487971163489832,0.0605764832740642,CC1Oc2cc(C(=O)c3ccc(Cl)cc3)ccc2N(C)C1=O,2,1.955283567,CC1Oc2cc(C(=O)c3ccc(Cl)cc3)ccc2N(C)C1=O
9472,0.3445559430371756,0.7153064554741658,0.0,0.2980734211267775,0.3204995855191523,0.0,0.0660272045901867,6.257541731269304e-05,0.3418389184584915,0.3086356398866222,9.134120781371808e-05,1.0,0.4955915634770945,0.357080649327606,0.2631902209500753,0.9491236437664216,0.0,0.6062284704419543,0.0,0.0219728006738215,0.5786275631444125,0.0125062767852494,0.0058282407308565,0.0808242560400198,0.0072535438822354,0.0060459814369954,0.2040017817870897,0.7855145275436788,0.0,C=Cc1cccc(Cl)c1,3,1.425750486,C=Cc1cccc(Cl)c1
1624,0.5815845965781621,0.7404631715482938,0.0264969615392228,0.2968933188904363,0.3730193248144351,0.012180793724421,0.0660272263682666,0.0050394769050991,0.3253605329145957,0.4318296391476197,9.134120781371808e-05,1.0,0.7844829475957367,0.357218316215803,0.3638349736751594,0.9498618590481714,0.0048868076169572,0.5149234952548158,0.024040516513712,0.0530777646239325,0.995200880003406,0.01366484520812,0.0296392438408005,0.0966308864047853,0.0239506741958061,0.0052359735152472,0.204001783159649,0.4852884186632695,0.1950858083756693,N#Cc1cc([N+](=O)[O-])ccc1Cl,2,1.756269922,N#Cc1cc([N+](=O)[O-])ccc1Cl
4778,0.4423349655205606,0.9585335566860828,0.0171697777073972,0.2366393391442474,0.5119067688061156,0.0354438884111308,0.0105288218546447,0.0176050711086115,0.3488704125036483,0.3925900033238639,0.1235341256056349,1.0,0.4811213052893991,0.357882412409965,0.1657578307080648,0.9531114648735832,0.0,0.4134648783049373,0.0155780248199565,0.0820684711735597,0.8566654932124315,0.109977793968445,0.0185151208955857,0.2615347177917317,0.0600841671885314,0.0885087042625436,0.0348439577731427,0.4879130733221566,0.0,CC12CCC(=O)C=C1CCC1C3CCC4(CCC(=O)O4)C3CCC12C,2,1.990565902,CC12CCC(=O)C=C1CCC1C3CCC4(CCC(=O)O4)C3CCC12C
11899,0.5769758406292651,0.72807131452697,0.0107009244046794,0.1200570608397631,0.3724783011076846,0.0,0.1356455771945516,0.0143113477691795,0.3252528688134421,0.3308879841832105,0.0073150520623366,1.0,0.6085938997069869,0.3574484284225622,0.2323772990641393,0.8492999152407995,0.0,0.4636894661297815,0.0187963578240333,0.1079611902932163,0.7230182791205622,0.0094099417609976,0.0189159394435602,0.0777091382754388,0.0048356959214902,0.0060459814369954,0.1745016964839703,0.5348756306001031,0.1945520911086545,CN(C)c1ccc(SC#N)cc1,1,2.552083898,CN(C)c1ccc(SC#N)cc1
4182,0.5749494185528079,0.7139987731791633,0.019659929927354,0.2172096747093197,0.3147856853805497,0.0244962839219488,0.4200766206389192,0.026109602703678,0.3490194857387508,0.3780171471937382,9.134120781371808e-05,1.0,0.8264983699756896,0.3636124383579904,0.338967874434479,0.8653190997980843,0.0,0.5531552874212414,0.0178373233239345,0.0,0.8556511030585977,0.0,0.0290811802094535,0.0298114743736508,0.0072535438822354,0.0,0.99996509328928,0.4880124954728703,0.1340122220717581,O=C(CI)/N=C(\O)CI,2,2.73473461,O=C(CI)N=C(O)CI
9750,0.5763358988164529,0.7665564125219185,0.0206575743779568,0.2836894360805293,0.458045273080225,0.0348811838232726,0.0084754554627073,0.0173924676856315,0.3489016523074307,0.514835780968098,0.0777371231242726,1.0,0.5901803490195661,0.3593868980526702,0.1628114036828321,0.9604704332153174,0.0059250464290919,0.4149192304459328,0.0187424794813311,0.0280895348853616,0.856593962826051,0.0271207062009949,0.0329880474371966,0.130040702296868,0.0668855020008918,0.0134469590584442,0.0348440350769703,0.4879125630328002,0.1462576721059652,CCOC(=O)c1c[n+](CC)c2n(c1=O)C(C)CCC2,2,2.292493471,CCOC(=O)c1c[n+](CC)c2n(c1=O)C(C)CCC2
8099,0.5742434982090161,0.7495837837415678,0.0185831073457511,0.2786347881220133,0.4751313528209465,0.0252681807945478,0.0660644907259127,0.0610796167446093,0.352425341121351,0.3250954392710333,0.0275796855209143,1.0,0.6399725876197813,0.3574262265665284,0.1851794992958096,0.9510154095484592,0.0121174181933772,0.4724281516620208,0.0168603293762683,0.1145268778211588,0.7133263195366301,0.011912857576339,0.037832753086762,0.186291174091116,0.0274887336643547,0.0060459814369954,0.2040105772358573,0.4882608240842195,0.1339963219424351,OC(CCl)CN1CCCN(CC(O)CCl)c2ccccc21,2,2.647720623,OC(CCl)CN1CCCN(CC(O)CCl)c2ccccc21
5850,0.588236390091111,0.9409877660173632,0.0295967853678813,0.0309080699893691,0.5214851951951104,0.0445509096199252,0.1359831442962158,0.0268388231806503,0.3456600256050273,0.4038450858951232,0.045955066489251,1.0,0.640787315480284,0.3574484757588592,0.2208888541526619,0.8447491578621656,0.0156383440201873,0.5183586912448588,0.0298629694150607,0.0273674705566632,0.8559563661178724,0.0582257558772219,0.0454148138017276,0.2578282748473722,0.0766282215307627,0.0288835038977482,0.1745503924356971,0.4879222278415852,0.1055019054313286,CCCCC1C(=O)N(c2ccccc2)N(c2ccc(S(C)(=O)=O)cc2)C1=O,2,2.587119158,CCCCC1C(=O)N(c2ccccc2)N(c2ccc(S(C)(=O)=O)cc2)C1=O
5535,0.440043780343325,0.7120847565690451,0.00365407074566,0.3542061596858706,0.3204701572930655,0.011719501361781,0.0109547232275087,0.0072497633910528,0.3526843357688706,0.3299157905238338,0.0103079165089854,1.0,0.4817984274499101,0.3572192246292763,0.1798932246084694,0.9498800345664992,0.0,0.37508835941335,0.0033153140209407,0.0,0.8535868713125692,0.0125062767852494,0.0062537698244587,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.0347571564167487,0.4882213173193909,0.0,COc1ccc(C)cc1,2,1.803652681,COc1ccc(C)cc1
10279,0.4403236996545059,0.9363789940998888,0.0109622122369801,0.227298983001012,0.541769304844692,0.035158504085343,0.2091795031662924,0.0249786878937251,0.3524351893528997,0.3697383924784674,0.0462540967518062,1.0,0.5272779747732952,0.3568895840950172,0.2222407271253776,0.9482547197853712,0.0055595223406923,0.3753529199484756,0.0099459420628221,0.1259742813933714,0.8541216766011972,0.0422818729152641,0.0254752292294562,0.3801072977050463,0.145213076251479,0.0219656453513169,0.5908965444185124,0.4881773935916511,0.0,COc1ccc2c(c1)OC(C)(C)[C@@H](c1ccccc1)[C@@H]2c1ccc(OCCBr)cc1,2,2.9707214910000004,COc1ccc2c(c1)OC(C)(C)C(c1ccccc1)C2c1ccc(OCCBr)cc1
2386,0.3468753868565175,0.9347464148574588,0.0,0.2333385473136058,0.2082782778593159,0.0,0.1355735496210421,0.003221154384254,0.3523515223384208,0.32673129942413,0.0047019124226046,1.0,0.6984989806290254,0.3673879745439189,0.5248341468899649,0.8507795756278841,0.0031014011011246,0.7461611924067875,0.0139365313122968,0.0,0.5704444594796053,0.0,0.0215971087114788,,,0.0,0.2040281860210401,0.8009730297398936,0.0,SC(Cl)(Cl)Cl,1,3.263274892,SC(Cl)(Cl)Cl
11796,0.4408260022506673,0.7525482832052733,0.0109622122369801,0.3245276570039747,0.4043886104669134,0.035158504085343,0.0110193841924232,0.0141166471476244,0.3417800955175379,0.4573325291379099,0.0095658209163945,1.0,0.5453047317020261,0.3571902561525428,0.2084874257419696,0.9496735024393512,0.0,0.3804678133015768,0.0099459420628221,0.0,0.8542746393911993,0.0307327410983342,0.0198825462683551,0.1153495158184103,0.0512502846513989,0.0114432443112617,0.0347904377258015,0.4881398060859523,0.0,C=CCc1cc(OC)c2c(c1)OCO2,2,1.6543754169999998,C=CCc1cc(OC)c2c(c1)OCO2
304,0.5880088084877448,0.936587519432694,0.0208119717334072,0.2588962007583927,0.4160351913298561,0.0244962839219488,0.01068671094875,0.0244909616704864,0.34913738339785,0.3687616435575195,0.0103079165089854,1.0,0.6117310944836437,0.3574514837394129,0.190038111946487,0.9510930865048984,0.0053748415262029,0.5362934916660741,0.0188825631723568,0.0,0.8556468822457539,0.0454789196667914,0.0256573380875916,0.0677599972064304,0.0048356959214902,0.0294827209221972,0.0348064059551457,0.4880122438574571,0.1769292354713313,CC1(CO)CN(c2ccccc2)NC1=O,2,2.200440076,CC1(CO)CN(c2ccccc2)NC1=O
11250,0.1780156201840257,0.7024466308562987,0.0,0.2233816297962381,0.1611874666934929,0.0,0.2091793984887048,0.0049422934716967,0.3513009997544082,0.1992710021958249,0.0276474062072049,1.0,0.4834678753255075,0.362279241006856,0.141898437105398,0.9732913966041624,0.0,0.7353039036318226,0.0,0.021117713963766,0.4285950209618552,0.0,0.0053893374173512,,,0.0,0.5908965410879616,0.7938231015954913,0.0,CC(C)Br,2,1.54581235,CC(C)Br
7294,0.4422706338513626,0.7532369489787254,0.0238959599358657,0.056815403743129,0.4768179041731971,0.0357602699956348,0.1356890361264955,0.0216767493739518,0.3473224710695579,0.4851075084005454,0.0275291355380874,1.0,0.574076576929144,0.3566277144620906,0.2436413014331894,0.8487867093092344,0.0170180385689366,0.2625181741337828,0.0216806451033566,0.024338748829441,0.994884322367378,0.0544480382983655,0.023954440630676,0.2667148380247788,0.1032161097310001,0.0334963092247097,0.1745082546368103,0.4879419455059472,0.0,CC(c1ccc2c(c1)Cc1ccccc1-2)[S+]([O-])CC(=O)O,2,2.3015783080000003,CC(c1ccc2c(c1)Cc1ccccc1-2)[S+]([O-])CC(=O)O
10633,0.576735136336872,0.7200243693264321,0.0311724301747857,0.1184575811631602,0.4358859879611073,0.0117035302354748,0.1356452819081846,0.0101390340728975,0.354487272760732,0.4363326673369995,0.0262129916839381,1.0,0.6961635016564469,0.3583611178927914,0.2386595268918439,0.8493584747263233,0.0,0.2508408169145042,0.0373700184982309,0.1025838505275115,0.9951922368385894,0.0286992689540778,0.0387789925734448,0.0920236173766621,0.0299713482818298,0.0091875655461438,0.1745016969516512,0.4876996034413453,0.2894126550053597,Cc1nc(N)cc(SCc2ccc[n+]([O-])c2)n1,2,2.053,Cc1nc(N)cc(SCc2ccc[n+]([O-])c2)n1
3781,0.5747325233718434,0.7301781917051485,0.0154041053860923,0.2694824283634962,0.3570065948761812,0.0,0.1358647036604265,0.0101436068930475,0.3473549946929085,0.326340223336157,0.0197823962175663,1.0,0.6127182829892746,0.3581435964914334,0.2163659058353081,0.8452631455598812,0.0,0.5286320016857879,0.0255024155456977,0.0763579859839812,0.7151713936601578,0.0094099417609976,0.0180099076723074,0.0832281087273516,0.0239506741958061,0.0046831970833925,0.1745121549629416,0.5354174760209676,0.2111467156390084,CCc1cc(C(N)=S)ccn1,2,2.10018511,CCc1cc(C(N)=S)ccn1
1402,0.4423457885082988,0.7615625741910645,0.0251786456580692,0.3127353514162408,0.4575256994131138,0.0480779788084048,0.012523827437099,0.0242923527589155,0.3472611748574999,0.3974324593685913,0.0190403006249754,1.0,0.5497912914287132,0.3558546521740327,0.2333760976700893,0.9432074330154896,0.0059250464290919,0.3757691800814642,0.0228444173057236,0.075991706257546,0.8558504175064414,0.0216396650564988,0.0234851542053798,0.2232946686889488,0.0885017711728458,0.0105804675147421,0.0348458419403542,0.4879091895383209,0.0,COc1ccc(C(=O)CCC(=O)O)c2ccccc12,2,2.156806502,COc1ccc(C(=O)CCC(=O)O)c2ccccc12
12666,0.5748650730460019,0.9355320585758136,0.0208238484530572,0.117999470902589,0.5779189370704653,0.0693463774396799,0.1356453066254771,0.1011448695643474,0.3488706379834712,0.4842244704301895,0.1721161671474512,1.0,0.5049759927409523,0.3610596558495601,0.1084968610509528,0.8493943201654856,0.0,0.4151938315892993,0.027980819309998,0.0503346741482759,0.8568349578986949,0.0,0.0460949919227007,0.0826164991557013,0.001450708776447,0.0,0.1745017056841243,0.4878635272528016,0.0706430239263419,CCCCCCCCCCOC(=O)C[N+](C)(C)CCSCC[N+](C)(C)CC(=O)OCCCCCCCCCC,2,2.333938152,CCCCCCCCCCOC(=O)C[N+](C)(C)CCSCC[N+](C)(C)CC(=O)OCCCCCCCCCC
7614,0.5732460828890245,0.7264635353360658,0.0398345177062095,0.2848640980056459,0.3336652877546098,0.0489925678438977,0.0062472862351843,0.028562969061988,0.3468368019490683,0.4145260474722481,0.0279555612722805,1.0,0.6680322214198202,0.3615765214102272,0.160982983194155,0.9710377584868752,0.0178471370204482,0.5802936941775235,0.0361415922846213,0.0280895348853616,0.8558311372865415,0.0,0.0281292615747151,0.0456037057445697,0.0190096627068851,0.0,0.0348563087341618,0.4878636936984047,0.1078619657162339,N[C@@H](CCC(=O)O)C(=O)O,3,0.969044148,NC(CCC(=O)O)C(=O)O
3924,0.4426657435142767,0.7718916590592252,0.0368415843544013,0.3062665285960423,0.4904100071886808,0.0724315705674597,0.0116580395586615,0.0296425505259228,0.3472216785094173,0.4390337388377747,0.0586969588307506,1.0,0.5609091282992695,0.3566723856101797,0.1992297653745128,0.94715338189446,0.0118500928581839,0.3759078068540799,0.0334261238124315,0.0767670325442437,0.8566092479300828,0.0432942509535289,0.0360908475309492,0.1690426624938544,0.1795681494883697,0.0144611906859514,0.0348636107526298,0.4878636118303849,0.0,COc1c(C)c2c(c(O)c1CC=C(C)CCC(=O)O)C(=O)OC2,1,2.9590698630000003,COc1c(C)c2c(c(O)c1CC=C(C)CCC(=O)O)C(=O)OC2
5784,0.5737019539903347,0.9356561432086594,0.0224826302975118,0.2632002341861722,0.460253824078436,0.047020697610018,0.010711892752491,0.0191966309181015,0.3490394989619479,0.4649007582432565,0.0560031246466569,1.0,0.5988932378892244,0.3574375166127319,0.1955275716326691,0.9508634331091662,0.0117922654643389,0.4196911542709548,0.0203983405470447,0.0870109227085382,0.8566869483305521,0.0606101997061406,0.0325309204963679,0.1159360369851687,0.0456588129002588,0.0357721301499092,0.0348454804563471,0.4879216425313992,0.0609283002603224,CNC(=O)Oc1cccc2c1OC1(CCCCC1)O2,1,3.146281464,CNC(=O)Oc1cccc2c1OC1(CCCCC1)O2
10895,0.5742297167178114,0.7398943754539984,0.0049367564678635,0.3063805268926496,0.4813988482878667,0.011719501361781,0.0116046780054362,0.032559387698256,0.3530530738005219,0.3393445594324993,0.0190403006249754,1.0,0.4852852427849269,0.3568527554180149,0.1796110253599996,0.9481030057220072,0.0,0.3804822793015271,0.0044790862233077,0.024338748829441,0.8536011744192694,0.0167050473711174,0.0133820750164024,0.1819032783035112,0.0190096627068851,0.0130272794573251,0.0347526465215091,0.488240271064227,0.0564796344519946,CN(C)CCCCOc1ccccc1C=Cc1ccccc1,2,1.92638067,CN(C)CCCCOc1ccccc1C=Cc1ccccc1
8042,0.5816003478292695,0.756672595043688,0.0321740335319384,0.2967260592764164,0.533298908807189,0.024042987249096,0.0660275950085557,0.0387259528759086,0.34724934519664,0.4317282265331595,0.0301818480500531,1.0,0.6621534887158571,0.3570008098150169,0.236305655210731,0.9487612470809887,0.0048868076169572,0.485324293637637,0.0291912860760402,0.131635884090439,0.9952018251174491,0.0380587484243416,0.0513195757658897,0.2918294036472748,0.1190170486452321,0.020039729182073,0.2040017897689542,0.4852870747976581,0.1822637884263946,CCN(CC)Cc1nccn1-c1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1Cl,2,2.417163603,CCN(CC)Cc1nccn1-c1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1Cl
2992,0.1183778121849514,0.5125197009407851,0.0,0.1180131423687047,0.211111965644261,0.0,0.1356449858033476,0.0116935227170212,0.6564850535929166,0.2026099750496346,0.0190403006249754,1.0,0.4827784193909291,0.362077758523289,0.1452465702406175,0.8494006256805525,0.0,0.6858648175449176,0.0090874804691007,0.0,0.3079042999603121,0.0,0.0064375997120754,,,0.0,0.1745016898892621,0.7935479172665105,0.0,C1CCSC1,2,1.67817374,C1CCSC1
3336,0.5769658182944071,0.7078262719327412,0.0198301629090045,0.3347552894425971,0.3138858754230305,0.0235816948864559,0.0082088424575021,0.0127756549743119,0.3252538376311908,0.4212445311233064,0.0095658209163945,1.0,0.653662099173727,0.3596989833039669,0.2081525691523136,0.962018281617549,0.0059250464290919,0.4160687700672539,0.0179917745730141,0.0,0.8565177906226754,0.0,0.0178589862824077,0.0277427029091172,,0.0,0.0348392597649797,0.4879543356072009,0.1182004932719166,C=CCOC(=O)CC#N,1,2.89323105,C=CCOC(=O)CC#N
2718,0.5891110495680782,0.7303794980424347,0.0426413824501672,0.3128701742009819,0.4803312974410011,0.0357433840438766,0.0089380207720227,0.072556637134446,0.3473358271934424,0.5108889256217309,0.0095658209163945,1.0,0.6770371698664689,0.3591258934789902,0.1833343674197914,0.9592988875486378,0.0048868076169572,0.4417715737087354,0.0386882419496776,0.1712481321618102,0.9952015995333112,0.0338795384133199,0.0582570615784154,0.0820590753352175,0.011975337097903,0.0188603134383639,0.0349615690411814,0.4852845173609573,0.2934947374426757,CN1CCN(CCC(O)=NN=Cc2ccc([N+](=O)[O-])o2)CC1,1,3.013295171,CN1CCN(CCC(O)=NN=Cc2ccc([N+](=O)[O-])o2)CC1
7304,0.5752329214435983,0.7733082207014147,0.0631603950988736,0.2839829971670524,0.6425771880881173,0.1180511665951736,0.0660281126934674,0.0922130982699946,0.348866949718894,0.4601938390093834,0.0870287263015384,1.0,0.6202580308423696,0.3566199795530796,0.2112392229777785,0.9469823913537412,0.0361934607968927,0.3751014628665059,0.0573050052980369,0.2044762465073955,0.8575842863351476,0.0710186641172733,0.0888604653562099,0.5287409125506651,0.2209095728166746,0.0387153170064431,0.204001800170284,0.4878617532836006,0.0734215895814306,CCCN(CCC)C(=O)C(CCC(=O)OCCOC(=O)COC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12)NC(=O)c1ccccc1,2,3.111868825,CCCN(CCC)C(=O)C(CCC(=O)OCCOC(=O)COC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12)NC(=O)c1ccccc1
4381,0.44017232651408,0.9679580432333648,0.0086145806528236,0.2259279794894773,0.4674063859934841,0.023439002723562,0.0663735190629014,0.0389791872013388,0.3540616643217754,0.3813675393929424,0.0568978393028647,1.0,0.7017890823577004,0.3588124134665293,0.3970463211365979,0.9569926062042108,0.0139772912511046,0.5025479089367648,0.0078159515813293,0.0517788028056728,0.8536888725789296,0.3316713764665341,0.0488105393179709,,0.1878466093345481,0.2290219098180721,0.2040473383458367,0.4881890552110904,0.0,ClC1=C(Cl)C2(Cl)C3C4OC(C5OC54)C3C1(Cl)C2(Cl)Cl,1,3.430780008,ClC1=C(Cl)C2(Cl)C3C4OC(C5OC54)C3C1(Cl)C2(Cl)Cl
1943,0.4397680409957858,0.9376447111442276,0.00365407074566,0.0148192272415193,0.4235259141889126,0.0111922302880862,0.1437416001695461,0.0126154215664137,0.3504839161324908,0.364066344177004,0.0197823962175663,0.9153561596869988,0.7465306730158462,0.3574576756946855,0.2653806541843767,0.8230084397504885,0.0054260711863822,0.413384014474085,0.0274528115515166,0.07629713077927,0.8535074103988487,0.0161929921688284,0.0378811663504789,0.0746683663109968,0.0239506741958061,0.0052359735152472,0.2040105879205125,0.4882763921706076,0.0,CCCSP(C)(=S)Oc1ccc(Cl)cc1Cl,1,3.248203407,CCCSP(C)(=S)Oc1ccc(Cl)cc1Cl
3214,0.9965236808692326,0.936153396883999,0.0012826857222035,0.2754012651363186,0.5159702601381377,0.032587057488373,0.0116796051258299,0.006678571760182,0.3534050967037823,0.4647300250258057,0.0275947462026169,1.0,0.5517018050562621,0.3569004359437545,0.2489909191927208,0.9483725500220084,0.0116527067245972,0.4827476471473194,0.001163772202367,0.0535126528546587,0.9966176812994167,0.0350294761996623,0.0245207285316921,0.3512014786518288,0.0864221695984312,0.0260980565194095,0.0608763423678086,0.413188467579002,0.0554370989167325,FC(F)(F)c1cccc(N2CCc3ccccc3C2c2ccccc2)c1,2,2.548250569,FC(F)(F)c1cccc(N2CCc3ccccc3C2c2ccccc2)c1
4783,0.5959613697168573,0.9368199618394132,0.0246679467131178,0.2666063053748763,0.4874545189372911,0.0343675026457437,0.066027410886526,0.0283453467400782,0.3548183553672757,0.3989187950372523,0.0277625620522294,1.0,0.7003594146357919,0.3567624107794637,0.2518333906571066,0.9475553863042409,0.0057442031551818,0.3764524349818356,0.0223810635584849,0.0455362232165648,0.8558020025521049,0.0557750073420378,0.047067356859742,0.1523362895339877,0.0406773778846502,0.026848433124729,0.2040017870714801,0.4879882092241142,0.1762544053868143,Clc1ccc2oc(C3(Cn4cncn4)OCCCO3)cc2c1,2,2.504807837,Clc1ccc2oc(C3(Cn4cncn4)OCCCO3)cc2c1
11475,0.4425650044862703,0.7073236702539605,0.0295334428630812,0.3026937139494821,0.3493314881578838,0.0489925678438977,0.0066570129119243,0.0224553625521826,0.3468281064868619,0.3961735688188595,0.0474637397507181,1.0,0.5653938957419178,0.3612833512201467,0.149425523764826,0.9696643011910728,0.0118500928581839,0.5795774070075246,0.02679549577055,0.0561790697707233,0.855830211600971,0.0,0.0224630879249106,0.0495504772863117,0.0024178479607451,0.0,0.0348563065401078,0.4878636938192803,0.0,O=C(O)CCCCCC(=O)O,3,1.359480424,O=C(O)CCCCCC(=O)O
1262,0.574048720164112,0.9585436609572124,0.0412280528118133,0.2374899034785707,0.6066535685612211,0.0725742627303536,0.0660655117206658,0.0717447053836612,0.3488695137819228,0.4012345575520851,0.1135920984907331,1.0,0.5787103973196661,0.3572259395083382,0.189833313416171,0.9499833267403234,0.0405912223861662,0.4195682031964004,0.0374059373933657,0.2349490178982534,0.8566643991358667,0.1075765578488567,0.0548277546966543,0.4085698601766299,0.1176076580663804,0.0796640617892193,0.2040105952760108,0.4878975834884669,0.0311987384830028,CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)CCCc1ccc(N(CCCl)CCCl)cc1,2,3.086394756,CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)CCCc1ccc(N(CCCl)CCCl)cc1
174,0.4413920330661576,0.5123529105129208,0.0067578534808685,0.2991356877572267,0.3794758796189357,0.0118621935246749,0.0071301891003611,0.0064171610508044,0.3417787887742681,0.3118509960744065,0.1050527135947942,1.0,0.4180255570060848,0.360990209848249,0.1000616093512354,0.9683459348519609,0.0,0.5330607705858084,0.0061313553995079,0.0280895348853616,0.8546094112313748,0.0,0.0056717517997601,,,0.0,0.0348049571189495,0.4880212383179942,0.0,CCCCCCCCCCCC=O,3,1.265536103,CCCCCCCCCCCC=O
7640,0.5747749866821714,0.7629736894830995,0.0466280013460282,0.2519060171011977,0.6162402833005645,0.105760896581817,0.0119083506015846,0.0908185501666864,0.3488567885549701,0.4287458085915268,0.0554439055853811,1.0,0.5840742720590999,0.3566232517535068,0.1955869107577081,0.9470056342044508,0.0239164929046684,0.3751291091735311,0.0423052746897505,0.2140942703260329,0.8570479692681606,0.0987041015737468,0.0710754214571465,0.5005358169353347,0.3746795353852923,0.0526251849196487,0.0348807894436933,0.4878610582574542,0.0600863025045061,COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC,2,2.802586288,COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC(=O)C=Cc2cc(OC)c(OC)c(OC)c2)C1OC
6287,0.4401101234157574,0.5104469559172412,0.00730814149132,0.2908808637302363,0.3315946112636264,0.023439002723562,0.0660639854334842,0.0386657830183885,0.352425422756789,0.2876449385715002,9.134120781371808e-05,1.0,0.6301908417243794,0.3639972095775564,0.1636995540771634,0.9824424749662548,0.0,0.4950755707766656,0.0066306280418814,0.0514471734594843,0.8534044852934839,0.0,0.0243556220914855,,,0.0,0.204010568733008,0.4881890766154255,0.0,ClCCOCCOCCCl,1,2.8740548510000004,ClCCOCCOCCCl
8188,0.4422702013133206,0.7078286899274722,0.0104119242265286,0.2999535366795268,0.4285014158292407,0.0235816948864559,0.0084947069294637,0.0127756549743119,0.3417698932915261,0.3896580353707154,0.1050527135947942,1.0,0.4496427102819731,0.359503233143152,0.1140020636558457,0.9610842692746154,0.0,0.4102487070374406,0.0094466694204486,0.0280895348853616,0.8565178873529309,0.0,0.0123796981840698,0.0409010208595658,,0.0,0.0348392920926463,0.4879542948815746,0.0,C=CCCCCCCCCC(=O)OCCCC,3,1.505849714,C=CCCCCCCCCC(=O)OCCCC
201,0.4399170229359657,0.7082010981726474,0.00365407074566,0.26198541351237,0.2680811909648863,0.011719501361781,0.1360037045282954,0.0106633487957476,0.3473139594224906,0.3457552345080495,0.0295314241124171,1.0,0.6391669325069643,0.3622418464529334,0.1953171944863349,0.843498488685268,0.0,0.3976825304889674,0.0287782187819902,0.0,0.8537143588108097,0.0,0.0173885792514852,,0.0072535438822354,0.0,0.1745251832806522,0.4882404401050946,0.0,CC(C)OC(=S)S,2,2.03739781,CC(C)OC(=S)S
3392,0.5749599471190028,0.9356388971379406,0.0226132742136621,0.0270389606925195,0.3822337089908674,0.0447134111575866,0.6409655408981072,0.0432865273353093,0.34135989399997,0.5143615654235103,0.0184844089348884,1.0,0.6729137964526946,0.3627040490314739,0.1705131572233622,0.4909027519468746,0.00873915549145,0.4816549131691556,0.0205168729009895,0.1197523623178442,0.8557402522109204,0.0,0.0381827660568306,,,0.0,0.1399243083386359,0.487997154403147,0.0926774199144227,CO[Si](CCCN=C=O)(OC)OC,2,2.308468166,CO[Si](CCCN=C=O)(OC)OC
3148,0.5740450671007353,0.9379559828218212,0.0153486806943922,0.2570919984576074,0.4939423895680419,0.0353011962482369,0.0110990309095626,0.0509344857298033,0.3491129208400427,0.4021958866228039,0.0678968903530615,1.0,0.5114843895151981,0.357157073055495,0.1383446576795986,0.9496017553013067,0.0053748415262029,0.4140951590969258,0.0139257556437563,0.0286317194552897,0.8565403607716481,0.0044862449501523,0.0261414773155011,0.0950014761829944,0.0072535438822354,0.0069812980203296,0.0348414130510772,0.4879391625107295,0.0548580074148873,CCN(CC)CCOCCOC(=O)C(CC)(CC)c1ccccc1,1,3.263225901,CCN(CC)CCOCCOC(=O)C(CC)(CC)c1ccccc1
2704,0.5755144909016032,0.7518385875473323,0.0133098438211365,0.2925166629290408,0.426078817628216,0.011719501361781,0.0660690975046418,0.0253641171527187,0.3545157881745895,0.3720817663934964,0.0193148488112453,1.0,0.6893576500583604,0.357457514637826,0.2435433367727594,0.9507390614108908,0.0,0.3944681470641529,0.0120759325443149,0.0286317194552897,0.8537218442133103,0.0286992689540778,0.0317399746507181,0.0994405688069467,0.0688376228619024,0.012260769140336,0.2040105751617902,0.4882402691777664,0.1561818076531868,CC(Oc1c(Cl)cccc1Cl)C1=NCCN1,1,3.5684297110000003,CC(Oc1c(Cl)cccc1Cl)C1=NCCN1
10312,0.5768074488736381,0.7470980172333805,0.0853817375640847,0.2728587373871502,0.536069462271193,0.0480779788084048,0.0087719673343837,0.0699891644940767,0.3468476990923345,0.4551896204635949,0.0550675630554204,1.0,0.6812762856758137,0.3592321847535951,0.1800831698660892,0.9597603180429618,0.041670507646704,0.500326166527538,0.0774662811371921,0.1410943785697635,0.8560724912884886,0.0265535310873126,0.0805438734548022,0.1894743172961539,0.1132586629375,0.0093277948262339,0.0348527879418624,0.4878980062925282,0.3167513260285806,CN(CC[C@H](N)CC(=O)N[C@@H]1C=C[C@@H](n2ccc(N)nc2=O)O[C@H]1C(=O)O)C(=N)N,0,4.42165122,CN(CCC(N)CC(=O)NC1C=CC(n2ccc(N)nc2=O)OC1C(=O)O)C(=N)N
364,0.5734092842888334,0.7264635353360651,0.0421267245986658,0.28486312711041,0.3336652877546098,0.0363584774466237,0.0062485237443667,0.0233380551130694,0.3468368019490678,0.4134212124241417,0.0279555612722805,1.0,0.6791147582802316,0.3615686125094637,0.1479301333439162,0.9710574720050807,0.0177854720860239,0.5529443361004085,0.0382212963129253,0.0280895348853616,0.855822812256392,0.0,0.0281292615747151,0.0456037057445697,0.0190096627068851,0.0,0.0348430742640218,0.4879123074016513,0.2133923286724703,NC(=O)CCC(N)C(=O)O,3,1.28972567,NC(=O)CCC(N)C(=O)O
2614,0.5747338081339535,0.9363758316339458,0.0323442665135889,0.2524702834266119,0.4891922603687855,0.0592747891894864,0.0098956332266119,0.0316552345489074,0.3417427440847738,0.4191287924566148,0.0591645062370716,1.0,0.5754744106116029,0.3582867059641417,0.1645456112588301,0.9550058439068008,0.0229142818520966,0.4063420664863455,0.0293457373251198,0.0280895348853616,0.8566828093576877,0.0178018251803365,0.0370457950063098,0.1070298751812797,0.115246899182363,0.0055535885681167,0.0348551091887418,0.4877168874934285,0.0548404807334152,C=CCON/C(CCC)=C1\C(=O)CC(C)(C)C(C(=O)OC)C1=O,2,2.156,C=CCONC(CCC)=C1C(=O)CC(C)(C)C(C(=O)OC)C1=O
13196,0.5736097524376669,0.7313451609014453,0.0299412102377323,0.2786608268067804,0.4712610515214475,0.0480779788084048,0.0111812340183978,0.0244176365770042,0.3472453202937177,0.4414752896614074,0.0394734512273189,1.0,0.5774603096631387,0.3570632328949948,0.1811335508487068,0.9491275686600232,0.0059250464290919,0.3750861965328177,0.0271654603904383,0.0258894014028364,0.8558544639074921,0.0103605389184842,0.0301651697137401,0.1731822298274851,0.0673610030641441,0.0060459814369954,0.034845890920921,0.4879089214914902,0.0597935985678644,CCC(CC)C(=O)N/C(=C\c1ccc(OC)cc1)C(=O)O,2,1.862,CCC(CC)C(=O)NC(=Cc1ccc(OC)cc1)C(=O)O
13165,0.4424504988009152,0.9587579641919068,0.0541103347255487,0.23360161393605,0.6092515803652314,0.0984716482346065,0.0109759128572738,0.0757967511914391,0.3472086837946851,0.402557822350287,0.2206683074016538,1.0,0.4993562061904847,0.3576782714442544,0.1426460550090345,0.952152579946779,0.0483360101059124,0.5176858414313062,0.0490939458702249,0.0,0.8556981447134758,0.101213654171203,0.0484163240596276,0.3171714023362279,0.1626690584731159,0.0492120193936688,0.0348565850701783,0.4879070527076125,0.0,CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1,2,2.615,CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1
9076,0.4426004884528844,0.7500998993565348,0.0208238484530572,0.2859319170570894,0.463392176641371,0.0471633897729119,0.0111533227042706,0.0254887345313112,0.3488873100862608,0.436504887126538,0.0409576424125007,1.0,0.5230083675082043,0.3570628335095002,0.1698284444343655,0.9490914742769616,0.0118500928581839,0.4140509826098804,0.0188933388408972,0.0,0.8568405201803702,0.0084593446035109,0.0248879672990698,0.1465960932079269,0.0726556814345314,0.0060459814369954,0.0348577750373191,0.4878635238538316,0.0,CC(C)COC(=O)c1ccccc1C(=O)OCC(C)C,3,1.4445446780000002,CC(C)COC(=O)c1ccccc1C(=O)OCC(C)C
1755,0.5958533188264743,0.746635802001043,0.0205942318731566,0.3347856774919671,0.4156784989220102,0.023302778397484,0.0106936283825508,0.0124039445560997,0.3526829393038456,0.4987568892204921,9.134120781371808e-05,1.0,0.6141656271755865,0.3574504198577812,0.2162034685292481,0.9510910984338752,0.0,0.4330731856801753,0.0186850092491154,0.0753832589881202,0.8535894727753591,0.0188451146673621,0.0264046433211573,0.0992131395549492,0.017271424783737,0.0110370656654768,0.034757232156758,0.4882210121913026,0.2521123757708785,COc1cc(N)cn[n+]1-c1ccccc1,2,2.1820089730000003,COc1cc(N)cn[n+]1-c1ccccc1
10797,0.4395909885601001,0.9580120315712756,0.016017735901344,0.2391825022840706,0.4879743607649014,0.0252681807945478,0.011860210304777,0.0160488181940844,0.3253919442195314,0.3353291604416722,0.0841520155861297,1.0,0.4710602384416982,0.3564395119406602,0.185691134907187,0.9460792203484102,0.0055595223406923,0.5536421332580934,0.0145327849715342,0.0236892679203112,0.7123706246745158,0.0939448258110565,0.0117556165396275,0.2762330621522354,0.0962106536458378,0.0755397184366632,0.0347446700893734,0.4882607696773882,0.0,C#CC1(O)CCC2C3CCc4cc(O)ccc4C3CCC21C,2,2.414988,C#CC1(O)CCC2C3CCc4cc(O)ccc4C3CCC21C
12808,0.6027285792175519,0.942192984093004,0.139998812328035,0.0320192532378294,0.6281967652773512,0.1662643057688672,0.1360414018288877,0.0679958390015937,0.3449565422070785,0.4801269130485545,0.0289861846259054,1.0,0.7926549478229149,0.3559364838716256,0.3059274746903078,0.8461005575064516,0.1043580512525098,0.5355689127144849,0.1390600025143225,0.0749832382540786,0.8559866569639853,0.0654062725540206,0.1472624551223173,0.3696352264201805,0.3025336541189292,0.0229689138653596,0.1745798877461925,0.4878236837960897,0.1255220480373496,Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccc(N=Nc4c(S(=O)(=O)O)cc5cc(S(=O)(=O)O)cc(O)c5c4O)cc3)c(O)c12,3,1.80715491,Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccc(N=Nc4c(S(=O)(=O)O)cc5cc(S(=O)(=O)O)cc(O)c5c4O)cc3)c(O)c12
3323,0.4422700935983723,0.7110944583106015,0.0104119242265286,0.314283202232442,0.4179990307870833,0.0235816948864559,0.0098198183186352,0.0127756549743119,0.3490930876631811,0.3902147745296413,0.0788555612468242,1.0,0.463089744505385,0.3583754970343054,0.1282523216128265,0.9555645532750052,0.0,0.4148703717509302,0.0094466694204486,0.0280895348853616,0.8565180567162687,0.0,0.0123434967893648,0.0889099048118662,0.0086357123918685,0.0,0.0348392878475329,0.4879543096883683,0.0,CCCC(=O)OCC=C(C)CCC=C(C)C,3,1.350871032,CCCC(=O)OCC=C(C)CCC=C(C)C
7114,0.4425687380431029,0.9380392195197608,0.0295334428630812,0.2559533331480748,0.4944693164888161,0.0489925678438977,0.0123094263867471,0.0224553625521826,0.3468281064868613,0.3978404810788533,0.0459795485655363,1.0,0.5312075032331056,0.3567017356070496,0.2294453876517494,0.9473821344923428,0.0172249343843868,0.5796016335174268,0.02679549577055,0.0798683376910345,0.8558322406311791,0.0670674032115696,0.0225829525636057,0.2997680741980968,0.0756218706328965,0.0374189809840446,0.0348564245311381,0.4878636938192795,0.0,O=C(O)CCC1(CCC(=O)O)c2ccccc2-c2ccccc21,2,2.161436577,O=C(O)CCC1(CCC(=O)O)c2ccccc2-c2ccccc21
7067,0.4399654412255369,0.7277941732822019,0.0049605099071636,0.2679619219666238,0.2786395060815158,0.011719501361781,0.0660639510788392,0.0242914070709082,0.3524447762717526,0.3233280178149274,0.0181052058123334,1.0,0.6773267710175536,0.3620731046044071,0.2328078235757417,0.9733833649441764,0.0,0.5133178602953139,0.0045006375603886,0.0,0.8535072766252254,0.0103605389184842,0.0176815019712733,0.0365114503477506,0.0145070877644708,0.033584946823333,0.2040105663174428,0.4882434891431679,0.0,ClCC1OC1CCl,2,2.297951524,ClCC1OC1CCl
1977,0.9965229467806224,0.9361513293850025,0.0113541439854312,0.2288396495272384,0.41645424172224,0.032587057488373,0.2092161689349203,0.0101390340728975,0.3530980829281162,0.5009223783773072,0.009205005846731,1.0,0.8128971106114149,0.3573626956906433,0.3977869606053391,0.9500674068795468,0.0119117249191058,0.5716416517926658,0.0103015391246565,0.0391341227807412,0.9966163849743206,0.0500414288301921,0.0422558513740636,0.0703616016236294,0.071686106072974,0.0141305353580117,0.590905275607373,0.4131886622086239,0.1709511200158377,FC(F)(F)c1nc2c(Br)cc(Br)cc2[nH]1,0,4.759984278,FC(F)(F)c1nc2c(Br)cc(Br)cc2[nH]1
12417,0.5735186347184327,0.9376494457146052,0.0164255032759951,0.0211399332829756,0.4343563748877691,0.0232990496116654,0.1429122446081507,0.0111168585121651,0.3504250196847139,0.4251261860510668,0.0294397524574623,0.8565910718067137,0.8526811611113269,0.3574549057263075,0.2836138922590226,0.8269893484543321,0.0065931490940592,0.4416626402428735,0.0299527666528977,0.0529704682847307,0.8535089744035398,0.0181055276248427,0.0492974072265509,0.069624159844815,0.0517037519942984,0.0045344860777466,0.2040193970089547,0.4882755924827879,0.0707011845205588,CC(C)NP(O)(=S)Oc1cc(Cl)c(Cl)cc1Cl,0,4.033153859,CC(C)NP(O)(=S)Oc1cc(Cl)c(Cl)cc1Cl
11866,0.5747749866821714,0.7629736894830995,0.0466280013460282,0.2519060171011977,0.6162402833005645,0.105760896581817,0.0119083506015846,0.0908185501666864,0.3488567885549701,0.4287458085915268,0.0554439055853811,1.0,0.5840742720590999,0.3566232517535068,0.1955869107577081,0.9470056342044508,0.0239164929046684,0.3751291091735311,0.0423052746897505,0.2140942703260329,0.8570479692681606,0.0987041015737468,0.0710754214571465,0.5005358169353347,0.3746795353852923,0.0526251849196487,0.0348807894436933,0.4878610582574542,0.0600863025045061,COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC(=O)C=Cc2cc(OC)c(OC)c(OC)c2)C1OC,2,2.802586288,COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC(=O)C=Cc2cc(OC)c(OC)c(OC)c2)C1OC
5002,0.5736086459261045,0.7399916385605445,0.0447079316692729,0.285013696771056,0.4703241814414376,0.0725742627303536,0.0660691859056049,0.0412132468211805,0.3468372535866181,0.4328757276406087,0.0184810815636996,1.0,0.7479098634464544,0.3574575640005705,0.270319525607191,0.9507420138150932,0.0366416294059962,0.393397834361181,0.0405632082757134,0.0219728006738215,0.8560456058205088,0.0161929921688284,0.0535197988265002,0.1362337742967089,0.0773702405475076,0.0052359735152472,0.2040105796629094,0.4878636912692753,0.0595131894157641,O=C(O)C[C@H](NC(=O)COc1ccc(Cl)cc1Cl)C(=O)O,2,2.526503399,O=C(O)CC(NC(=O)COc1ccc(Cl)cc1Cl)C(=O)O
6423,0.5911432800965544,0.725464302387917,0.0129337476988855,0.284076652951015,0.3209322736647308,0.0,0.0065474315634695,0.0178496130084136,0.3418414813856972,0.2460672993499596,0.0476466162820331,1.0,0.5884086857234758,0.3613279759057449,0.1267500255122289,0.9701369353892488,0.0,0.5621965848514574,0.0117347030405344,0.0550633054280542,0.8586000303387243,0.0125062767852494,0.0190851211300963,0.0277427029091172,,0.0140495912501776,0.0349000358505678,0.4858770213386308,0.2792265906696416,CC1CCCCN1N=O,2,2.329652076,CC1CCCCN1N=O
11472,0.4426029319146289,0.7501116675746109,0.0208238484530572,0.2753900841528517,0.5222982153596312,0.0471633897729119,0.0111747387717163,0.0254887345313112,0.3488873120480962,0.4367533260327468,0.1167534800811477,1.0,0.4810200257651224,0.3570628336019029,0.1425342559654808,0.949091475521368,0.0118500928581839,0.4140939053883503,0.0188933388408972,0.0,0.8568418581947361,0.0084593446035109,0.0251670844002994,0.2540211031849646,0.0726556814345314,0.0060459814369954,0.0348578535270713,0.4878635238545847,0.0,CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC,3,1.591648783,CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC
12831,0.5736087727005332,0.7270209314768844,0.0410538609236128,0.2841338080911298,0.5241260843961381,0.0608547613685726,0.0075088745973005,0.0345344486805044,0.3468396147376741,0.422458247609471,0.1897638119107463,1.0,0.515537529209111,0.360898979922449,0.12154325244067,0.967907922896934,0.0178471370204482,0.550344676242584,0.0372478942547726,0.0561790697707233,0.8560048504708826,0.0,0.0350891814170487,0.1154418838476912,0.0326348087563877,0.0,0.0348625951246467,0.4878636937255463,0.0431548102333729,CCCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)O)C(=O)O,2,2.139458225,CCCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)O)C(=O)O
11249,0.5765182899208912,0.7676317378473975,0.025127179872919,0.3319268452066931,0.4275265421635523,0.0118621935246749,0.0095194751965164,0.0226452668837688,0.3488804403502024,0.4463513722083624,0.0103079165089854,1.0,0.6569701415691205,0.3584701925024116,0.2322306664550094,0.9563960035608468,0.0058633814946676,0.4698202278919548,0.0227977227420484,0.0828510900923551,0.8558587747471295,0.0276419261339603,0.0321185718072842,0.094856539227926,0.0668855020008918,0.0078247811925409,0.0348151150467793,0.4879704978947614,0.2397488842497329,CNC(=O)c1cnc2cccc(C)n2c1=O,1,2.938975795,CNC(=O)c1cnc2cccc(C)n2c1=O
1968,0.4428208584523923,0.9378793873841494,0.0177200657178487,0.030739058440069,0.5495826318228866,0.0448711045117825,0.1357306584665329,6.257541731269304e-05,0.3515364738655258,0.6689584791379506,0.0875879453628142,0.8131538081456906,0.5312091338786825,0.3571880023950385,0.1934592855354822,0.8698194299235812,0.007764696462892,0.4709242158164832,0.0196009410750525,0.0,0.8552642150851663,0.0282298252829928,0.034330658767894,0.2971044706057759,0.1304623672955328,0.0181379443109865,0.165082197048943,0.488106660262891,0.0,CC(C)c1ccccc1OP(=O)(Oc1ccccc1C(C)C)Oc1ccccc1C(C)C,3,1.6556049080000002,CC(C)c1ccccc1OP(=O)(Oc1ccccc1C(C)C)Oc1ccccc1C(C)C
8311,0.5741565693944566,0.7400113768937914,0.0184524634296007,0.2889980814335012,0.4532926972784347,0.0354438884111308,0.0110242189346685,0.0242712518917054,0.3489053905537875,0.4709826061640802,0.0496900265284907,1.0,0.5580277244397915,0.3571897762514795,0.1687103093499485,0.9497358737276008,0.006048062309157,0.4620185884131189,0.0167417970223235,0.0567212543406513,0.8566911591977646,0.0094099417609976,0.0251646174537926,0.0996914692751199,0.0654057872166478,0.0060459814369954,0.0348441342077575,0.4879131567886963,0.0682993233765135,CC(C)C(=O)N(C)C(=O)Oc1cccc(C(C)C)c1,2,2.6204825240000003,CC(C)C(=O)N(C)C(=O)Oc1cccc(C(C)C)c1
1694,0.5740471386175383,0.7412234160497355,0.0197034778994041,0.2719126847082204,0.4919878819236339,0.0362157852837298,0.0110089507326495,0.0473842404079829,0.349118134808727,0.4078312309369016,0.1029075090046458,1.0,0.5326599426024329,0.35721553369074,0.1633990753234384,0.9498888786409252,0.0058740282821991,0.4129256301430585,0.0178768341085828,0.1354738276890168,0.8565502545520824,0.050401996175063,0.0258593542439695,0.2421836226827555,0.0966224316262274,0.0486569727923042,0.0348409541650906,0.4879418816362754,0.0603779871281271,CC(C)N1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2,2,2.626585338,CC(C)N1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2
12457,0.9965229467845786,0.936151450598843,0.0113541439854312,0.2285398807000816,0.4166415114583146,0.032587057488373,0.2092161273679914,0.0101390340728975,0.3531037453325344,0.5009997585902047,0.009205005846731,1.0,0.8128971106114149,0.3573626545274258,0.3977869606053391,0.9500618551816954,0.0119117249191058,0.571874194931163,0.0103015391246565,0.0391341227807412,0.9966163864165136,0.0537428747511068,0.0422830724418337,0.0595162889840309,0.0790736641433735,0.0136599632793277,0.5909052756002099,0.4131886622090841,0.1708488047936238,FC(F)(F)c1nc2c(Br)ccc(Br)c2[nH]1,0,4.280014389,FC(F)(F)c1nc2c(Br)ccc(Br)c2[nH]1
10247,0.4422521898035687,0.7260765663362297,0.0147667214315406,0.2900083110944742,0.2406707098182033,0.0244962839219488,0.006595212090212,0.0112589689847476,0.3472496820034602,0.3955881367381069,0.0205244918101572,1.0,0.5372881108321136,0.3612486429715207,0.1227423945211071,0.9693822268640852,0.0059250464290919,0.5803528262381179,0.013397747885275,0.0,0.8556550366162002,0.0,0.0110489343368118,,0.0145070877644708,0.0,0.0348385231255878,0.4879530987785898,0.0,CC(C)C(=O)O,1,2.5201238480000003,CC(C)C(=O)O
6300,0.1382755635842945,0.7106917337773564,0.0,0.1191596032463446,0.2985561108916494,0.0,0.1356643708174535,0.006386438900231,0.3527269728762421,0.2918573669302406,0.0073150520623366,1.0,0.4955915634770945,0.3574733658903847,0.2246284427335502,0.8489802503671927,0.0,0.6103620366677525,0.0090874804691007,0.0214165510182173,0.5750400169079614,0.0063445084526332,0.0062485226820605,0.0392661070671372,,0.0069812980203296,0.174502603516894,0.7861596595106044,0.0,CSc1ccccc1,2,2.085442965,CSc1ccccc1
12733,0.573258165292186,0.7460961481490136,0.0311249232961855,0.3352547077115491,0.4652398495965766,0.0471633897729119,0.011175557385425,0.0122564220680477,0.34726619931981,0.4686315566408103,0.0103079165089854,1.0,0.6111633990751194,0.3572180922528138,0.2477644149247054,0.9498664136317582,0.011973108738249,0.4481873028518012,0.0282394353549684,0.0,0.8569467424826467,0.021916218546247,0.0305716990187367,0.1814034571891847,0.0729140408028952,0.012091962873991,0.0348579521663461,0.4878630737210687,0.0531978418576837,Cc1cccc(OC(=O)c2ccccc2OC(N)=O)c1,2,2.035464961,Cc1cccc(OC(=O)c2ccccc2OC(N)=O)c1
10444,0.4408422807272627,0.9356457500626164,0.0146162829826401,0.0283912655577829,0.5272766125956156,0.043801623510549,0.640960863671092,0.0359242114557167,0.3524253808248065,0.664263114031005,0.1576197812858347,1.0,0.4765958531944977,0.3608894108514253,0.1092405726889947,0.4911273703570912,0.0089808708801662,0.5067291654501038,0.0132612560837628,0.1156140147317037,0.8543561370036993,0.0,0.0351602734828144,0.1566151632824192,0.0145070877644708,0.0,0.139926103569364,0.488279791984319,0.0,CCC(CC)CO[Si](OCC(CC)CC)(OCC(CC)CC)OCC(CC)CC,3,1.391,CCC(CC)CO[Si](OCC(CC)CC)(OCC(CC)CC)OCC(CC)CC
10676,0.5815943444137093,0.7296377387019611,0.0384647360399057,0.3305970473792892,0.4641283090399202,0.024042987249096,0.0107276837934,0.0161744696694967,0.3472972173882372,0.4244681735942895,0.0097486974477096,1.0,0.6834042079116269,0.3574277270555233,0.2465171094928168,0.9510182016711016,0.0048868076169572,0.5244026376507658,0.0348987985129577,0.1608097881156567,0.9952013857011864,0.0157544502136308,0.0439828913431955,0.137226675475564,0.0222338363809502,0.011453671630525,0.0349598390617886,0.4852871382371593,0.2517242829402658,O=C(NCc1cccnc1)Nc1ccc([N+](=O)[O-])cc1,0,4.65683897,O=C(NCc1cccnc1)Nc1ccc([N+](=O)[O-])cc1
8418,0.442277497947297,0.739976513095088,0.0184207921772006,0.2968444810186542,0.4559698701849666,0.0362157852837298,0.0660274055272754,0.0112589689847476,0.3473402180938431,0.4024365499042254,0.0193148488112453,1.0,0.5910517285854273,0.3572356768682006,0.2565679753849512,0.9498235111582966,0.0059250464290919,0.3871501894953854,0.0167130619062157,0.0,0.8556687453543143,0.0207855129896807,0.0240090436638532,0.1849220346312996,0.0444136909186394,0.0122172715355769,0.2040017858216106,0.4879385179514809,0.0,O=C(O)Cc1ccc(OCc2ccccc2)c(Cl)c1,2,1.991789871,O=C(O)Cc1ccc(OCc2ccccc2)c(Cl)c1
12962,0.4404413322493268,0.9365889635894632,0.0109622122369801,0.2647774452042267,0.5029582280896383,0.0345461270604214,0.3191788353529103,0.0198042960824832,0.3524212595796744,0.68447602995506,0.1464681111720209,1.0,0.4991511617985084,0.3271645481031821,0.1379222109281588,0.5152998365605174,0.0072669299105885,0.3655849064372263,0.0099459420628221,0.0534067404008014,0.8548134448684479,0.0132215227408378,0.0272351604219777,0.067202195367089,0.0638349728012655,0.0045344860777466,0.0347994418502515,0.4882797200941834,0.0,Cc1c(C(C)(C)C)cc(OB(OC(C)C)OC(C)C)cc1C(C)(C)C,3,1.825995017,Cc1c(C(C)(C)C)cc(OB(OC(C)C)OC(C)C)cc1C(C)(C)C
2114,0.9956563981712498,0.7516133974440428,0.0092915536728755,0.2854721070977704,0.5027543278584882,0.0234964428933982,0.0116455265629984,0.0118406839112938,0.3544953520918748,0.3483116927629411,0.0184810815636996,1.0,0.5490816648734976,0.3568913932901478,0.243558663008024,0.948303151798374,0.0,0.4825448659535234,0.0084301646881341,0.0535126528546587,0.9951925563938668,0.0429473833097884,0.0194015838754291,0.3704602741123936,0.1014178258656448,0.0252880485976612,0.0608287814419873,0.4132595899926768,0.0599203461848174,Oc1ccc2c(c1)CCN(c1ccccc1)C2c1ccc(F)cc1,2,2.504306357,Oc1ccc2c(c1)CCN(c1ccccc1)C2c1ccc(F)cc1
10610,0.9969804264811216,0.936500725692488,0.0288604287495793,0.275274130367897,0.5166263871912175,0.0651741149767461,0.0111508603025941,0.0059617161593679,0.3253522167665341,0.4684155250529691,0.0183186704856483,1.0,0.7194902641136399,0.3572519525127853,0.3007244457232054,0.950107787917296,0.0290977655748138,0.5297232566396175,0.0261848745532587,0.0,0.9970785686414516,0.0176865462444915,0.0665349310216628,0.1562295914673647,0.0274485707073894,0.012091962873991,0.0609033561795861,0.4130334295721245,0.2289900760759737,N#CC(/N=N/c1ccc(C(F)(F)F)cc1)=N\Nc1ccc(C(F)(F)F)cc1,2,2.798,N#CC(N=Nc1ccc(C(F)(F)F)cc1)=NNc1ccc(C(F)(F)F)cc1
8265,0.4413917749055212,0.7051506998297328,0.0067578534808685,0.2797461495135986,0.3145321247483803,0.0118621935246749,0.0072405100350256,0.0064171610508044,0.341836050475441,0.3165754696111884,0.0584224106444807,1.0,0.4379473440926377,0.3607491527602205,0.1026018572902611,0.9670804159145748,0.0,0.5333999752469534,0.0061313553995079,0.0258894014028364,0.854610001958603,0.0,0.0056884112791859,0.0451049125951579,,0.0,0.0348049476005751,0.4880212699379346,0.0,CCCCC(C=O)CC,2,1.587717401,CCCCC(C=O)CC
7517,0.9965228891935748,0.9361498864683212,0.004762564579663,0.2753987580382908,0.4233743765842199,0.032587057488373,0.0111531302312037,0.0127861782699873,0.3524256287234846,0.4638930504257536,0.0480278968049604,1.0,0.5872708960027341,0.357072311260411,0.173554473569331,0.9491934771913024,0.0116527067245972,0.609452922215254,0.0043210430847147,0.0264315859727644,0.9966160988419894,0.0088432731222457,0.0232293055054101,0.1082663266908517,0.017271424783737,0.0060459814369954,0.0608763014505739,0.4131886686784495,0.0750951349758297,CCNC(C)Cc1cccc(C(F)(F)F)c1,1,3.074067788,CCNC(C)Cc1cccc(C(F)(F)F)c1
6479,0.9956567208399998,0.7483193448334918,0.0340663908628436,0.2683103744557289,0.5485520177238002,0.0578830501061423,0.0660276267042168,0.0641664784155421,0.34910265822878,0.3960852736431733,0.0369624935745404,1.0,0.6649949539715319,0.3572253898533519,0.1966762747238593,0.9497982263992052,0.0,0.37648264787738,0.030908209263483,0.1435376778432865,0.9951933155950056,0.0412365979658574,0.0570878360119236,0.2520658212898585,0.1074982692537042,0.0220519107339443,0.2040017910973508,0.4132594232772661,0.117975542278578,COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC,2,2.048622847,COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC
5392,0.4426051584788739,0.7073245047381825,0.0208238484530572,0.3221244572269749,0.3321336218235425,0.0471633897729119,0.0041464018464359,0.0254887345313112,0.3468280602225572,0.3967954331417009,0.0205244918101572,1.0,0.5788640637965758,0.3635558454777838,0.1576239384078101,0.9801078534227398,0.0,0.4119414183506849,0.0188933388408972,0.0605793367357737,0.8568315168965455,0.0,0.0240663286543947,0.0210798956867775,0.0029014175528941,0.0,0.0348578514287539,0.4878631249900116,0.0,CC(=O)OCCOC(C)=O,3,1.328640897,CC(=O)OCCOC(C)=O
10079,0.9956563506285968,0.7478475994507878,0.0250717551812189,0.1154223139035545,0.4774641470448612,0.0462871363402548,0.1358733827375956,0.0162971983125401,0.3473396312928413,0.4125322681099023,0.0095658209163945,1.0,0.7165455582087985,0.35725744528189,0.2995848492839929,0.8450712647802793,0.0059250464290919,0.3992564666562834,0.0328909322749231,0.0722139653808384,0.9951927244694968,0.0479599937330605,0.0376801541385651,0.2210195240366665,0.1017515693744008,0.0273511232915723,0.17451255115246,0.4132595570973,0.0619926538626363,O=C(O)Cc1nc(-c2ccc(F)cc2)oc1-c1ccsc1,2,1.937824412,O=C(O)Cc1nc(-c2ccc(F)cc2)oc1-c1ccsc1
1477,0.4416117848134766,0.95853058752373,0.0215245749124091,0.2389709538043027,0.5030510427252819,0.0363584774466237,0.0109791233915046,0.0225790976438279,0.3472505402186409,0.3370844368336584,0.1053272617810641,1.0,0.485779791734247,0.3574942834640354,0.1698533155867069,0.9512351608306658,0.0055595223406923,0.5259496004022889,0.0195291032847829,0.0754680707259841,0.8558161253224235,0.0995668927772613,0.0174091546965556,0.2396862313951534,0.0673610030641441,0.073875531038659,0.0348172811291286,0.4879714739205946,0.0,CC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3=CCC21C,2,2.07698132,CC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3=CCC21C
387,0.5740517482938279,0.7051629195252032,0.0080405392030721,0.3091108730094359,0.351335674097782,0.0118621935246749,0.0060586946424207,0.0247276830001629,0.3418342391120743,0.3866535957903298,0.0584224106444807,1.0,0.4931664828141565,0.3618796194413755,0.1013286967219621,0.9727830800030348,0.0,0.5022474315489578,0.0072951276018749,0.0572634389105794,0.854616102911242,0.0,0.0128254555464629,,,0.0,0.0348050392088762,0.4880209081725147,0.1213927694914129,CCCCN(C=O)CCCC,2,2.282266829,CCCCN(C=O)CCCC
7337,0.5740573681867531,0.7571438304735669,0.0153486806943922,0.2921864627386297,0.4643149187743736,0.0353011962482369,0.0660245868729093,0.0316313509620678,0.3490077502086544,0.3710987989210932,0.0499645747147606,1.0,0.6031879410659878,0.3571937900135613,0.1729392449892092,0.9497989311806052,0.0,0.3835020704615063,0.0139257556437563,0.0289035036829259,0.8556807115308354,0.01366484520812,0.0318970601579515,0.1274638638055868,0.0628104440521866,0.0052359735152472,0.2040017852466468,0.488003545053626,0.0691704790850218,CCOCN(C(=O)CCl)c1c(C)cccc1OC(C)C,2,2.045464967,CCOCN(C(=O)CCl)c1c(C)cccc1OC(C)C
6364,0.573245130943209,0.7046688093170099,0.0103010748431283,0.2885597151235985,0.176837903189174,0.0,0.0070664505386837,0.006170181927118,0.3548488485506537,0.2276915533554352,0.0279555612722805,1.0,0.4834678753255075,0.3639939859817255,0.0948573660247206,0.9832839570195504,0.0,0.7539649946905426,0.0093460965140712,0.0264315859727644,0.4433759740076226,0.0,0.0054565212288582,0.0258174941318504,,0.0,0.0174248291814512,0.5357767037598226,0.2567722004134253,NC1CC1,1,2.1082456730000003,NC1CC1
1343,0.4422781767491763,0.7416237715103012,0.0184207921772006,0.2962863621026806,0.456572452777533,0.0362157852837298,0.0660692599545621,0.0112589689847476,0.3473195290060223,0.404283858002433,0.0095658209163945,1.0,0.6396750997382598,0.3572356920961499,0.3008693492368028,0.9499408938334152,0.0059250464290919,0.4139015691784278,0.0167130619062157,0.0463115495032625,0.8556727098847542,0.0265535310873126,0.0299109905869631,0.2021821450822392,0.0712755096284107,0.0112819549522427,0.2040105776197006,0.4879385026482243,0.0,O=C(O)Cc1ccccc1Oc1ccc(Cl)cc1Cl,2,2.115021887,O=C(O)Cc1ccccc1Oc1ccc(Cl)cc1Cl
8964,0.5769664308060343,0.731265936672658,0.0130723094281359,0.3036445502045782,0.4739370770302649,0.011719501361781,0.0117860757832772,0.0067413735579888,0.3253621908333326,0.3458573483695094,0.0482058353433089,1.0,0.4966417567150474,0.3566256684671566,0.2009932902838092,0.9470216161408372,0.0,0.3797758976406782,0.0118604191735062,0.0,0.8535994623059581,0.0188198835219952,0.012521443988942,0.2076309985915137,0.0274887336643547,0.012091962873991,0.0347526436560693,0.4882402794498581,0.051658101960709,CCCCCCOc1ccc(-c2ccc(C#N)cc2)cc1,3,1.446199976,CCCCCCOc1ccc(-c2ccc(C#N)cc2)cc1
6157,0.4399629065256347,0.7055371923564892,0.0049605099071636,0.2835052586256834,0.2164845022024385,0.011719501361781,0.0059545232367638,0.0129117818656008,0.3527281159210734,0.2941584620118144,0.0287893285198262,1.0,0.4827784193909291,0.3619150247924319,0.1098317937321033,0.9728664036133012,0.0,0.5075704870610864,0.0045006375603886,0.0,0.853380597660206,0.0,0.0061565312805199,0.0258174941318504,,0.0,0.0347536107860575,0.4882434980011965,0.0,CCC1CO1,2,1.843456888,CCC1CO1
5639,0.4427545472460708,0.740255119556285,0.0443001642946218,0.2906950281961291,0.3356353979242673,0.0734888517658465,0.0059539764283416,0.0396340788113342,0.3467921456857333,0.495596615749505,0.0090982735100735,1.0,0.6066022298048526,0.3617898030882555,0.2463807785198371,0.971348353399152,0.023649167569475,0.5550637676445662,0.0401932436558251,0.0,0.8561161030817194,0.0,0.0337473796817894,,0.0575264994862477,0.0,0.0348670448015232,0.4878633854128257,0.0,O=C(O)C(=O)C(O)C(=O)O,3,1.392315826,O=C(O)C(=O)C(O)C(=O)O
6664,0.5741126243204733,0.7462601301414807,0.0164571745283952,0.2980330647316352,0.4714647030711503,0.0235816948864559,0.066027415639794,0.0441300839935137,0.3417602108802295,0.3888015470063265,0.0205244918101572,1.0,0.6037696889683546,0.3572503927005424,0.1757270643774036,0.9498802665628646,0.0,0.385683281554978,0.0149314847075303,0.0792362395844009,0.8556621047216021,0.01366484520812,0.0320931388671135,0.1402479581213036,0.0456588129002588,0.0052359735152472,0.2040017865607573,0.4880100039100085,0.1222642282251975,C=CCOc1cc(Cl)ccc1C(=O)NCCN(CC)CC,2,2.015394688,C=CCOc1cc(Cl)ccc1C(=O)NCCN(CC)CC
2553,0.5751398322239887,0.7078275866692219,0.0373681189255527,0.3219148794894428,0.3938636684727272,0.0590255832975868,0.0036767986791945,0.0451667711481056,0.3411435619508512,0.5411150311079984,9.134120781371808e-05,1.0,0.7235056859022686,0.363980405110916,0.22551383948221,0.9830348937815322,0.0061097272435814,0.4378719870683347,0.0339038451177241,0.0,0.8574784415890122,0.0,0.0431114816564797,0.0249265165214197,,0.0,0.0348800908559619,0.4878389527883119,0.172006398518198,O=C=NCCOC(=O)OCCN=C=O,2,2.018,O=C=NCCOC(=O)OCCN=C=O
10517,0.5886731580076872,0.7488873471273161,0.014216433421089,0.3370092413036509,0.4856426265822694,0.0118621935246749,0.0111664832211342,0.0310099297571935,0.3491455915838199,0.3991036423514852,9.134120781371808e-05,1.0,0.567840480170806,0.3571895639040468,0.2335138167253808,0.9498088446038624,0.0,0.4635137790934774,0.0128984752429015,0.1131257512849745,0.8556571981523144,0.0452609031039487,0.0270898590278065,0.2068982669287975,0.0737783374074686,0.0247669988703503,0.034805161339926,0.4880206469863073,0.1806353843338839,CN(C)/C=C1\C(=O)N(c2ccccc2)N=C1c1ccccc1,2,2.515,CN(C)C=C1C(=O)N(c2ccccc2)N=C1c1ccccc1
7393,0.596081595179984,0.9368235631912162,0.0210732595657079,0.2504898393677732,0.5700682152560047,0.0235816948864559,0.0110338490154354,0.0155623859307838,0.3488770896802441,0.4434846596170791,0.0955782338862133,1.0,0.5339943570877406,0.3574492929173971,0.1994538731507334,0.951088847475614,0.0,0.4584225016109,0.0191196278802463,0.0,0.8566859109241225,0.1077171270434549,0.034203260211968,0.4740222672416346,0.1406062398654591,0.080980448986399,0.0348441712648085,0.4879123502060244,0.0823429266347232,CCCCc1c(OC(=O)C23CC4CC(CC(C4)C2)C3)n(-c2ccccc2)n(-c2ccccc2)c1=O,2,2.442726234,CCCCc1c(OC(=O)C23CC4CC(CC(C4)C2)C3)n(-c2ccccc2)n(-c2ccccc2)c1=O
631,0.5736088286986492,0.9365879246755768,0.0182782715414002,0.2634114493554893,0.4629189498778252,0.0237243870493498,0.0661079699736499,0.0234234750321837,0.348864717973109,0.3726392515622782,0.048388711874624,1.0,0.6717636998820351,0.3570516898806468,0.2380987909093313,0.9488079197820516,0.0113612389009357,0.5298740682769041,0.0165837538837305,0.0682843501770841,0.8558203716052507,0.0174717961865183,0.0355274470128584,0.1054595066385602,0.0812578129010178,0.0045344860777466,0.2040193686106918,0.4879711801792553,0.0621106442556995,CCC(C)(NC(=O)c1cc(Cl)c(C)c(Cl)c1)C(=O)CCl,3,1.652112195,CCC(C)(NC(=O)c1cc(Cl)c(C)c(Cl)c1)C(=O)CCl
5703,0.5741181854818038,0.939150660414789,0.0164571745283952,0.2656819415783704,0.5032098306599536,0.0235816948864559,0.0660680500997141,0.0303897014747109,0.3491184345163364,0.367022303928277,0.0276708903972746,1.0,0.6606921939393475,0.3570163993310165,0.2630373243908248,0.9488133590755328,0.0056825382207575,0.5207631912864565,0.0149314847075303,0.1439356183786588,0.8556571740268495,0.0625529468556751,0.038901447915644,0.2517099355557963,0.1012208707904157,0.0332407471424324,0.2040105812276467,0.4880099240700353,0.112116510869075,CC1COC2(c3ccccc3Cl)c3cc(Cl)ccc3NC(=O)CN12,2,1.906985936,CC1COC2(c3ccccc3Cl)c3cc(Cl)ccc3NC(=O)CN12
2976,0.5761081523080749,0.936381676578552,0.0249609057978186,0.1159667977931975,0.4243836523763807,0.0238309007783555,0.1357760781950527,0.0342832143774076,0.3490048029561359,0.4818718128711127,0.0377457108392592,1.0,0.7252185875695121,0.3612105589642669,0.1956878362081984,0.8479609064657782,0.006048062309157,0.5309016595247147,0.0408218243206838,0.0594635723931046,0.8568399559483011,0.0390360961519867,0.0450656896675559,0.0101222253959105,0.0140064392381388,0.1181226582057636,0.1745148567501442,0.4876758243518019,0.2272783958259259,CCN=C1SC(=NOC(=O)NC)C(C)(C)S1,0,4.617918512,CCN=C1SC(=NOC(=O)NC)C(C)(C)S1
3151,0.4407556266558581,0.7051270753037185,0.00730814149132,0.2889851851404749,0.2985561108916494,0.023439002723562,0.0081787822788895,0.0136082573145604,0.3527274291212685,0.3503463212527991,0.0283217811135052,1.0,0.5267123638910837,0.3597517951534553,0.1428510199222161,0.9621833127699412,0.0,0.4028817163703818,0.0066306280418814,0.0591931720508128,0.8540370027954888,0.0063445084526332,0.0128706347469213,0.0277427029091172,,0.008550308946055,0.0347858714212176,0.4881903742098437,0.0,COC1CCC=CO1,2,1.6466758540000002,COC1CCC=CO1
7954,0.5762112199645852,0.7515352682485208,0.0191096419169025,0.3339762990172155,0.5019670628532529,0.0118621935246749,0.0113423571721532,0.0375427441504016,0.3491302323708313,0.4082404249526621,9.134120781371808e-05,1.0,0.5861461540538778,0.357054908570673,0.2537617469640448,0.9491465584086002,0.0,0.4636133581493944,0.017338050681561,0.11088338810444,0.8556575823245302,0.0662444810975733,0.0340203579994157,0.2539492700337499,0.0955446324441163,0.0264588422753307,0.0348051691429529,0.4880206154145987,0.2200163556469875,CN(C)c1ccc(/C=C2\C(=O)N=C3c4ccccc4N=CN32)cc1,1,2.95,CN(C)c1ccc(C=C2C(=O)N=C3c4ccccc4N=CN23)cc1
4263,0.4395613952223118,0.936940173466028,0.00365407074566,0.022715667095149,0.4522174445011631,0.0109504058776372,0.6410142088462907,0.0224218423415734,0.3252458547900081,0.3042726371254364,0.1328278414465614,1.0,0.4750162401208785,0.3565410729956125,0.1399617220294511,0.4901646096868227,0.0162697340393193,0.4560443218805449,0.0033153140209407,0.0531448210218914,0.8532592193897581,0.0,0.0218126745323649,0.0483658260921262,,0.0,0.1399290986592246,0.488309171653947,0.0,C#CCC(O[Si](CC)(CC)CC)[Si](CC)(CC)CC,2,2.035626846,C#CCC(O[Si](CC)(CC)CC)[Si](CC)(CC)CC
1653,0.4400302279566752,0.937859350084233,0.00730814149132,0.0145627634051751,0.443276077740563,0.0229117316498673,0.143732498330129,0.0189739154899213,0.3514691432070444,0.3626606864685749,0.0205244918101572,0.9173932860243224,0.753479882570903,0.3574575768626878,0.2506341652896934,0.8231205202006698,0.0054260711863822,0.3942766423665652,0.0307681255724573,0.0778331639055327,0.8536518447867615,0.0161929921688284,0.0446813780076458,0.0822742755281607,0.0239506741958061,0.0052359735152472,0.2040105895903001,0.4882050574456285,0.0,CCOP(=S)(CC)SCOc1ccc(Cl)cc1Cl,1,3.488919438,CCOP(=S)(CC)SCOc1ccc(Cl)cc1Cl
12722,0.5744247926742345,0.771656517873511,0.0337298838060927,0.307167781737039,0.5142025039232639,0.0579491975321996,0.0115106905467418,0.0591381335921468,0.3490119308692369,0.4576497016917278,0.0190403006249754,1.0,0.6248227061345983,0.3567461334033042,0.1790613050522216,0.9475067085493646,0.0,0.3742133628414021,0.0306028986548373,0.0594635723931046,0.8558014469201529,0.0389784438659407,0.0523213891309341,0.1468805146250167,0.1510889036489713,0.0280128141446022,0.0348278678490967,0.487967258528406,0.1456894104325025,CNC(=O)Nc1c(OCCN2CCCC2)c(OC)c2occc2c1OC,2,2.540454972,CNC(=O)Nc1c(OCCN2CCCC2)c(OC)c2occc2c1OC
7621,0.5741332774623438,0.9363793984943202,0.0379817494408044,0.1159547049427671,0.5131451017264645,0.0599401723330797,0.1356454827651639,0.0572802464462035,0.3471997420696883,0.4287432821322224,0.0635058479857055,1.0,0.721573407114583,0.3572159726353748,0.2331541524459612,0.8493476742278886,0.028494342345041,0.3912177690562365,0.043548068461414,0.0427398707829091,0.8560465781400781,0.1464903903387319,0.0566762475910566,0.1135735933075966,0.1267412922527455,0.1410075789281698,0.2040017909621728,0.4878991648666708,0.1025717652650599,Cc1cc(OCC(=O)N[C@@H]2C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@H]23)ccc1Cl,2,1.998769204,Cc1cc(OCC(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)ccc1Cl
4740,0.442291544820385,0.7543739239873244,0.0307844573328846,0.3279556341826622,0.3575809971143406,0.0497644647164967,0.0109268479210397,0.0215831932869713,0.3473425426119896,0.4410998659223964,9.134120781371808e-05,1.0,0.603449119259999,0.357237542656428,0.2523359930526698,0.949882336372312,0.0173388116541938,0.5888756864906084,0.0279305328568093,0.0,0.8556590647673202,0.0154168328399009,0.0229789838819104,0.0716843065406138,0.0575264994862477,0.0052359735152472,0.0348419387101573,0.4879323087564211,0.0,O=C(O)c1cccc(O)c1O,2,1.932589313,O=C(O)c1cccc(O)c1O
3211,0.5745645935316637,0.9367677424204898,0.0402224905481106,0.2508306104691711,0.5565455374409324,0.0706023924964739,0.0087417132707785,0.1168141258634024,0.3488705585147644,0.4620162687693484,0.0680797668843766,1.0,0.5688046178266993,0.3594338314131354,0.1207014784371195,0.960770990735217,0.0120961246183141,0.4310628531025514,0.0364935974569421,0.1123267443386336,0.8569007449985678,0.0198032433030902,0.0646767598750506,0.0925225483534878,0.0105601190229257,0.0111071771362334,0.0348652658890809,0.4878627633876817,0.1469452226637243,CN(C)CCOCCOC(=O)NCC1(C)CC(NC(=O)OCCOCCN(C)C)CC(C)(C)C1,2,2.840210977,CN(C)CCOCCOC(=O)NCC1(C)CC(NC(=O)OCCOCCN(C)C)CC(C)(C)C1
4007,0.5736609047295056,0.937417959225246,0.037839228805004,0.024893054519425,0.3654144467874625,0.035508052294682,0.1391514249311579,0.0356193912658693,0.3494437168714409,0.4654856088336697,0.0095658209163945,0.8230171893114319,0.7420435989925044,0.3626658793158869,0.1388806136877413,0.8419143873385327,0.0067472271147498,0.5907971154400182,0.0469424040516513,0.0537990565294276,0.8536861325583237,0.0,0.0423715891087601,,,0.0,0.1745771272832375,0.4881290855087727,0.1918436535594327,NCCCNCCSP(=O)(O)O,2,2.4138941590000003,NCCCNCCSP(=O)(O)O
8055,0.5735973921933082,0.4998472771394976,0.004762564579663,0.3390530705992228,0.2013510263114029,0.0,0.0040122947918533,0.0132945681030514,0.3524658694710767,0.1841447432092884,0.0205244918101572,1.0,0.4370840302300963,0.3636284428450722,0.0652144391419954,0.9815565099914187,0.0,0.6566824590350724,0.0043210430847147,0.0,0.5697706779699806,0.0,0.0061586760121804,,,0.0,0.0174590284602683,0.5356920740015203,0.2318512803237978,CCNCC,3,1.146478515,CCNCC
9674,0.5815879483942952,0.746299667769119,0.0337021714602426,0.3188450809062362,0.4658856979876783,0.024042987249096,0.0110396956678319,0.0160491858514079,0.3468394211869375,0.4281971968234745,0.0197823962175663,1.0,0.6559251322886176,0.3571854090499975,0.2418893815526484,0.9498316424946864,0.0048868076169572,0.5244430096909536,0.030577755428243,0.1861570049485651,0.9952013804870756,0.0182573660289723,0.0371131370804034,0.1630908235589254,0.0491289163391381,0.0106436637087767,0.0349598301362508,0.4852871937136293,0.188785517837475,CC(=O)Nc1ccc(Cc2ccccn2)c([N+](=O)[O-])c1,1,3.132381377,CC(=O)Nc1ccc(Cc2ccccn2)c([N+](=O)[O-])c1
12283,0.5911430512985303,0.7051635590298959,0.0129337476988855,0.3003106446917392,0.3535215264887393,0.0,0.0067753096644566,0.0183580028414777,0.3418452575420298,0.2378453947629864,0.0569382194592989,1.0,0.5539551042093449,0.3612138197193133,0.1196432256528296,0.9694507653563484,0.0,0.562976823586438,0.0117347030405344,0.0572634389105794,0.8586000206925883,0.0,0.0192186030005109,,,0.0,0.0349000413497997,0.485877010268514,0.2303536848567962,O=NN1CCCCCCCC1,2,2.440945222,O=NN1CCCCCCCC1
3046,0.573246920542956,0.711622385820905,0.0103010748431283,0.2289978993330294,0.2987411711330998,0.0,0.2091794833716851,6.257541731269304e-05,0.3544878623437216,0.3123170281520454,9.134120781371808e-05,1.0,0.6202473878658852,0.3574458080516873,0.2672533534407492,0.950686457997536,0.0,0.6217023326458408,0.0093460965140712,0.0444479947897397,0.5768455361021856,0.0146520146520146,0.011613141528932,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.5908965416495479,0.5357765826573191,0.1366223908525117,Nc1ccc(Br)cc1,1,2.576626724,Nc1ccc(Br)cc1
6460,0.9956563147608402,0.7629226138645079,0.008757101288624,0.2950870724325033,0.4681239439980449,0.0225818538579053,0.0660693547648417,0.0051008047451051,0.3544889257177794,0.3904066826702357,9.134120781371808e-05,1.0,0.6958979023373104,0.3566462433702264,0.3412030716723546,0.9470194445419232,0.0,0.4127242003572567,0.0079452596038145,0.0490824859923542,0.9951924887399488,0.04046043863693,0.0313781872767267,0.228371961712427,0.1024006321344988,0.0146362351598892,0.2040105784747251,0.4132596207784001,0.0641963054022582,Fc1ccc(Oc2ccnc3cc(Cl)cc(Cl)c23)cc1,3,1.613685405,Fc1ccc(Oc2ccnc3cc(Cl)cc(Cl)c23)cc1
392,0.3445353203401355,0.2583546176404503,0.0,0.3042172716133073,0.0,0.0,0.0660233517423252,0.0065149727695624,0.317743662977508,0.1579017808941766,9.134120781371808e-05,1.0,0.5342357653820416,0.3674425849595168,0.15986883879673,0.998847349407888,0.0,0.7529133237445835,0.0,0.0279237202122673,0.1485160971396835,0.0,0.0049839481641874,,,0.0,0.2040017777198618,0.8018192929503101,0.0,CCl,2,1.4479156619999998,CCl
10775,0.575208283862459,0.9423306164911376,0.0381796947683049,0.0312153193801605,0.492416301009338,0.0445509096199252,0.1359127993347276,0.0430119763338551,0.346773269396006,0.4267674160606466,0.0162303127096417,1.0,0.7214903942679681,0.357233868947501,0.2664588514520551,0.8463973842374118,0.0275497656649389,0.5317558026574225,0.0376501858802822,0.0822802870857886,0.8559449728053604,0.031132085472433,0.0513785052046429,0.1551914119755363,0.0962106536458378,0.0200572540449266,0.1745499603825562,0.4879221110932387,0.1677371154549015,CN1C(C(=O)Nc2ccccn2)C(=O)c2ccccc2S1(=O)=O,1,3.1858371560000003,CN1C(C(=O)Nc2ccccn2)C(=O)c2ccccc2S1(=O)=O
67,0.575524576857487,0.7404091425177964,0.0249727825174686,0.2816268693775667,0.4763601857062944,0.0360730931208359,0.0109777208354072,0.0373931130604022,0.352682622872869,0.3825948654627684,0.065385932700283,1.0,0.5842250428800472,0.3572245531883224,0.1745938400426758,0.9498719649643352,0.0,0.3782316607546934,0.0226576390510227,0.0,0.8538838887012943,0.0294249659922714,0.0323023764176341,0.2088226327127573,0.0640429454387237,0.029529103413912,0.0347707445592943,0.4881774120471683,0.1190619519379494,COc1ccc(CC2CN=C(O)N2)cc1OC1CCCC1,2,2.684790024,COc1ccc(CC2CN=C(O)N2)cc1OC1CCCC1
8080,0.4422811737367758,0.7260765663362297,0.0227755893822126,0.2934001609257931,0.2406707098182033,0.0371303743192227,0.00536469162033,0.0225914894434716,0.3472496820034602,0.4298596905080059,0.0193148488112453,1.0,0.5845240895729156,0.3623576988404778,0.1437221208032383,0.9745248890571516,0.0119837555257806,0.5868191569834693,0.0206641403710421,0.0,0.8556552963919538,0.0,0.0165734015052177,,0.0145070877644708,0.0,0.0348404147589244,0.4879395822730165,0.0,CC(O)C(=O)O,3,0.954575308,CC(O)C(=O)O
10457,0.4425648627477794,0.7078193647098365,0.0295334428630812,0.377629431999363,0.2919750110318114,0.0489925678438977,0.0085786305674551,0.0224553625521826,0.3468175166469633,0.4360094360949921,9.134120781371808e-05,1.0,0.6176325084941635,0.3593508610481233,0.2390142074767838,0.9601214999242677,0.0118500928581839,0.5851362521948218,0.02679549577055,0.053162224019951,0.8558322623222401,0.0,0.0223806190617168,0.0365114503477506,0.0048356959214902,0.0,0.0348562846042766,0.4878636888450749,0.0,O=C(O)/C=C/C(=O)O,3,1.096,O=C(O)C=CC(=O)O
9458,0.4402138601029723,0.7312619099810109,0.00730814149132,0.330630782235462,0.4475029813758137,0.023439002723562,0.0118380930250451,0.014436951364793,0.3524256176779251,0.3175623810175753,0.0195893969975152,1.0,0.4877382663668489,0.3565873036178895,0.1977847448210174,0.9468197153857332,0.0,0.4928928389015227,0.0066306280418814,0.0622072743309023,0.8533852169709538,0.0188198835219952,0.0124458878659518,0.2074936612188394,0.0274887336643547,0.012091962873991,0.0347667802154129,0.4881716844679,0.0,COCc1ccc(-c2ccc(COC)cc2)cc1,2,2.248934976,COCc1ccc(-c2ccc(COC)cc2)cc1
4725,0.5749417894026745,0.7458521423423177,0.0165561471921455,0.1165621382233407,0.41608849925404,0.0243535917590549,0.1356452549933299,0.0236809018988169,0.3526570609514984,0.3566528840108117,0.0259842716813427,1.0,0.6464067318996539,0.3572600511854795,0.2168418341024795,0.8493705232104388,0.0,0.3756051123126959,0.0241087624144681,0.024338748829441,0.8535892921948849,0.0339105906398501,0.0255448302898973,0.0857658137379736,0.071686106072974,0.0447354068836817,0.1745016958730865,0.4881985450670195,0.0840450373829339,COc1ccccc1C1N=C(O)C(C)S1,3,1.445792901,COc1ccccc1C1N=C(O)C(C)S1
3610,0.5886683820371299,0.7373196822295778,0.0129337476988855,0.3261579058903199,0.4036976485205124,0.0118621935246749,0.0109628227318866,0.0118079119597956,0.3491497708024127,0.3664021349093325,0.029998971518738,1.0,0.5865944268065878,0.3572095648426156,0.2117243584655679,0.949902356832566,0.0,0.5354365568034285,0.0117347030405344,0.0249872344322208,0.855651695794407,0.0366900599449397,0.0199027055240644,0.1124406476432928,0.0271744562574519,0.0207304826233181,0.0348051357102295,0.4880207553297638,0.1886378794976062,CC1=NN(c2ccc(C)cc2)C(=O)C1,3,1.372087712,CC1=NN(c2ccc(C)cc2)C(=O)C1
2139,0.440193783429591,0.5111352619379916,0.0153170094419921,0.3109093475532249,0.3490461679268912,0.0360730931208359,0.0059204582707516,0.0386186782718051,0.3524254231748892,0.292124572270736,0.0292568759261472,1.0,0.4980939568476694,0.3619094690212907,0.0986861573578636,0.9728201118887556,0.0,0.4944969957987951,0.0138970205276485,0.0289035036829259,0.853404855952791,0.0,0.0187559928208239,,,0.0,0.0347683768611934,0.488189057496963,0.0,CCCCOCCOCCO,3,1.504264779,CCCCOCCOCCO
6127,0.5756180013742915,0.7586818212005277,0.0037570023159603,0.3217330757195887,0.5275061487934682,0.0113203362782577,0.0122177179122539,0.0532080800395412,0.3524100922357767,0.4458887164720097,9.134120781371808e-05,1.0,0.4817613119982187,0.3563714719641378,0.1887719092374601,0.945787584873549,0.0,0.46342642306452,0.0034087031482911,0.2262515025699489,0.7129324323503669,0.025378033810533,0.0201183965365886,0.3552346779303802,0.0907628088990694,0.0181379443109865,0.0176514123087026,0.5352081495607088,0.13524694923542,CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1,1,2.947918957,CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1
9094,0.4414180417701425,0.9361355368172438,0.0067578534808685,0.2412937065557947,0.2713724998723041,0.0118621935246749,0.0665595191205808,0.0091958840540131,0.3472372716914613,0.4149590075255964,0.0056875572180734,1.0,0.5372881108321136,0.3639049842470657,0.5795105053689069,0.980102738401184,0.0089679738133012,0.5600441022628271,0.0061313553995079,0.0,0.8556408677152915,0.0,0.0275574343173061,,,0.0,0.2040351430029389,0.4880212405497058,0.0,O=C(Cl)C(Cl)(Cl)Cl,2,2.210067091,O=C(Cl)C(Cl)(Cl)Cl
3080,0.3462556946663975,0.7379564269941465,0.0,0.2454980842214216,0.3356353979242673,0.0,0.0664141019363077,0.0207116361506093,0.3524190346844496,0.3296928055147736,0.0302327326454949,1.0,0.6066022298048526,0.362056294717728,0.4034992856575919,0.9723498855889716,0.0202752631375405,0.7257349581124369,0.0,0.0,0.4503996764882415,0.0,0.0337473796817894,,0.0575264994862477,0.0,0.2040487600536119,0.7931483864603381,0.0,ClC(Cl)C(Cl)C(Cl)C(Cl)Cl,1,2.820848149,ClC(Cl)C(Cl)C(Cl)C(Cl)Cl
12201,0.5741388295899983,0.9377397261641542,0.0197034778994041,0.2607044097271467,0.4841074406220608,0.0362157852837298,0.0110847411184674,0.048401020074111,0.3491248502982336,0.4084792826539943,0.0830335774635781,1.0,0.5402141270126116,0.3571606880293853,0.1677796912284492,0.9496180314311832,0.0053748415262029,0.4131450883790541,0.0178768341085828,0.0528631719455289,0.8565540719852669,0.0470604791688814,0.0255034854228592,0.1831835812578667,0.047295192027897,0.0555136492061077,0.0348409497238737,0.4879418910657398,0.0611113130022795,CN1C2CCC1CC(OC(=O)C(C)(CO)c1ccccc1)C2,2,2.440625754,CN1C2CCC1CC(OC(=O)C(C)(CO)c1ccccc1)C2
2572,0.5748005641049001,0.7612499518326368,0.049842633464637,0.1172272453664406,0.5268079962824161,0.0718023658577546,0.1356845851649377,0.0690774039964961,0.3468393266987035,0.4446061316833748,0.0343765038626496,1.0,0.7438176438611815,0.3586886213411925,0.2554059537353051,0.8492474878805961,0.02904454724793,0.4150483245024453,0.0633968499128966,0.155473905624758,0.8567469579641908,0.0925491508519721,0.0699537987089446,0.1588727490180737,0.1447516150610489,0.082451353572431,0.1745105912050849,0.4878635955000299,0.1404923984018767,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSc3ccncc3)C2SC1,3,1.413,CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)CSc3ccncc3)C2SC1
9388,0.9965233258944546,0.9361506896172012,0.02182545181021,0.2754234565527684,0.4559403500663797,0.0556398676279532,0.010929380323508,0.011246848780105,0.3491037580271399,0.4643812230909976,0.0194215811479027,1.0,0.7557364184629985,0.3572520385762107,0.2665229595886292,0.9501090669168424,0.0175160882192648,0.4425370328973442,0.0198020868878073,0.024880933399369,0.9966177040611078,0.0250362652910741,0.0426753902817299,0.1175178886042096,0.0517037519942984,0.0146495638513971,0.0608763267843928,0.4131884066077794,0.1322260645822888,Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1,1,3.060633555,Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1
1397,0.5747580030141191,0.7408082403632994,0.0211524376967081,0.2815948142474596,0.4735353235898067,0.0244962839219488,0.0110290430878995,0.0344824364438099,0.3491564986542735,0.3574208925803985,0.0286976568648714,1.0,0.5677411387767024,0.3572152461604354,0.1968263354234463,0.9498895220965128,0.0058740282821991,0.501079879187573,0.0191914656705159,0.1114828095476448,0.8556531914847134,0.0115247779118753,0.0255478048656182,0.1941827975139,0.0391923478606474,0.0123889882138591,0.034806424954027,0.4880122364357071,0.1242389599225656,CCN(Cc1ccncc1)C(=O)C(CO)c1ccccc1,2,2.516850871,CCN(Cc1ccncc1)C(=O)C(CO)c1ccccc1
9156,0.5763513174035,0.7285176473096948,0.0331756368890912,0.1189944670445677,0.4678564258657376,0.0476618015567111,0.1357198931378472,0.0581795981832816,0.3488821587624223,0.4954284958641149,0.0205244918101572,1.0,0.7703514723928695,0.3634516174999348,0.2018787205333754,0.8489324365521437,0.0120961246183141,0.5425515349164958,0.0573624755302526,0.0616637058756298,0.8572072587466716,0.0,0.0703276956632384,,0.0170601060039653,0.0,0.1745204219157471,0.4875996967013831,0.2408233097278099,CSC(C)=NOC(=O)N(C)SN(C)C(=O)ON=C(C)SC,1,3.701401395,CSC(C)=NOC(=O)N(C)SN(C)C(=O)ON=C(C)SC
5593,0.4401089236093449,0.7394737132771761,0.011662938696332,0.3409209166979458,0.3209322736647308,0.0243535917590549,0.0106868376054972,0.0124118755421647,0.3526891690997299,0.3805005843178564,9.134120781371808e-05,1.0,0.5463669036353905,0.3574475199553797,0.2014260702296633,0.9509422529272444,0.0,0.3803447622948698,0.0105817065067078,0.0,0.853588896857567,0.0125062767852494,0.0120838769760803,0.0554854058182344,0.0145070877644708,0.0060459814369954,0.0347612759437483,0.4881968804007009,0.0,COc1ccccc1O,2,2.26783344,COc1ccccc1O
3128,0.5735175803442882,0.937864237727181,0.0120707060709831,0.020893071576082,0.4346556719781904,0.0223844605761725,0.1429084828874008,0.0138657597339222,0.351464815494155,0.4212621916863942,0.0103079165089854,0.881675775696034,0.8526811611113269,0.3574549057247309,0.2836138922590226,0.827024719622289,0.0065931490940592,0.4408642083285332,0.0260016881880713,0.0862742389327071,0.853776315743826,0.0181055276248427,0.0500796599032506,0.0701507090407144,0.0479013483916122,0.0045344860777466,0.2040193970046099,0.4882567078516563,0.0708945551049892,CCNP(=S)(OC)Oc1cc(Cl)c(Cl)cc1Cl,1,2.871303039,CCNP(=S)(OC)Oc1cc(Cl)c(Cl)cc1Cl
5638,0.5745832795495371,0.9354209793699952,0.0140659949721886,0.256296152911777,0.5066586751578508,0.046392690081621,0.0114766008337238,0.0442798590079117,0.3491261101378787,0.4173267232723082,0.0292568759261472,1.0,0.5355364351764677,0.3569570282192158,0.1852811964535,0.9485456609893076,0.0058740282821991,0.4118251574935105,0.0127619834413893,0.048677497658882,0.8565427079788688,0.0324013516418952,0.0269051159995984,0.2613356826659478,0.1230345725155868,0.0152983287287616,0.0348413507083099,0.4879394053386688,0.055238647891476,CC[N+](C)(CC)CCOC(=O)C1c2ccccc2Oc2ccccc21,2,2.398505501,CC[N+](C)(CC)CCOC(=O)C1c2ccccc2Oc2ccccc21
7808,0.5761167350316809,0.753186443528766,0.0402106138284605,0.0950516459585787,0.5105910737595735,0.0362157852837298,0.1390726416820785,0.0520777393599395,0.3418243227580329,0.3927343709643105,0.0676122194780556,1.0,0.6742236341100349,0.3591154140741543,0.1860538534804349,0.8350047173079113,0.0,0.4956592989346267,0.0546577827266032,0.2088942572869303,0.8546384841995185,0.0225375006214616,0.0579136268897452,0.1575567579389942,0.0548168026154831,0.0159670475282308,0.1753677675454255,0.4880048617624656,0.1906279832057786,C/C(=C(/CCO)SSCC1CCCO1)N(C=O)Cc1cnc(C)nc1N,2,2.258,CC(=C(CCO)SSCC1CCCO1)N(C=O)Cc1cnc(C)nc1N
556,0.5955440738875126,0.7613331258820145,0.0684851244086383,0.1133609399774394,0.5515098572386319,0.0601893782249793,0.1359502643747928,0.0790166484796887,0.3472176340122328,0.4432834978754064,0.0231472269903807,1.0,0.82248917071361,0.3587595405210123,0.2925737309445365,0.8450941855591786,0.0289828823135057,0.461567155609009,0.1005980496039941,0.0738711418702323,0.8560713401096613,0.1056965565074739,0.1030918792557593,0.1249962006988559,0.204675667006758,0.114431311694093,0.174538515397069,0.4876963758483092,0.2739823890605305,CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3cnns3)CSC12)c1csc(N)n1,3,1.71063178,CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3cnns3)CSC12)c1csc(N)n1
11964,0.5736745886501591,0.9354204468768748,0.0358874878758486,0.2566138011858694,0.4505107279964873,0.0471633897729119,0.0077004230019271,0.032355298510358,0.3472308487275634,0.4640980991358647,0.0686389859456524,1.0,0.5786029932743602,0.3603124461879533,0.1227477577585521,0.9649944841845224,0.0174709661445171,0.4292764981015818,0.0325604784396831,0.0523209873756009,0.8568375256057009,0.0,0.0366783554365245,0.043596954081959,0.0024178479607451,0.0,0.0348579452517164,0.4878626767219584,0.12054780991976,CCCCNC(=O)OCC(C)(CCC)COC(N)=O,2,2.4212890380000003,CCCCNC(=O)OCC(C)(CCC)COC(N)=O
633,0.4423097149584722,0.9364616125906996,0.0140659949721886,0.2566503309029285,0.4891116122244112,0.0353011962482369,0.0660274916531694,0.0179292836157959,0.3490706851441115,0.4386126541705769,0.0968694258513439,1.0,0.5326599426024329,0.3574602795213089,0.1698896698150646,0.950900804994904,0.0055595223406923,0.397576542758173,0.0127619834413893,0.0,0.856590777726518,0.0317100888259794,0.0250486094953461,0.1225624693336483,0.0408055454428698,0.018871444856078,0.2040017873283747,0.487937969599478,0.0,CC1CC(OC(=O)C(C)(C)Oc2ccccc2Cl)CC(C)(C)C1,3,1.654978267,CC1CC(OC(=O)C(C)(C)Oc2ccccc2Cl)CC(C)(C)C1
524,0.5750039738745174,0.9395559925134812,0.0467982343276786,0.2289213416063129,0.6055564706969071,0.0599401723330797,0.2091796460663009,0.0934789806806165,0.3488954381668446,0.4144953161559582,0.1227713178569775,1.0,0.6245809763891689,0.3562642611017601,0.1985045667231192,0.9452276960994876,0.0411552836395991,0.507833328225556,0.04245972593883,0.1572820743782335,0.8560721134371061,0.1691635784044419,0.0725192942179777,0.3737441615949957,0.3161447744300445,0.0817415805206287,0.5908965462303014,0.4879708299373959,0.1565393514621115,CC(C)CC1C(=O)N2CCCC2C2(O)OC(NC(=O)C3C=C4c5cccc6[nH]c(Br)c(c56)CC4N(C)C3)(C(C)C)C(=O)N12,2,2.271911937,CC(C)CC1C(=O)N2CCCC2C2(O)OC(NC(=O)C3C=C4c5cccc6[nH]c(Br)c(c56)CC4N(C)C3)(C(C)C)C(=O)N12
9177,0.5751868383304399,0.9378617425837806,0.0212197391080583,0.0157232222410247,0.4744242743712112,0.0333129604983542,0.143706291250993,0.0180369844099845,0.3490327246822268,0.5004630893493112,0.0291962032545843,0.8881541588777342,0.806366039654809,0.3573870092354643,0.2526715193445686,0.8235013595693607,0.0113647084255841,0.4256604983666178,0.043390025322821,0.0485116829857878,0.8580813526200852,0.0484042062587787,0.0589906975054125,0.1005706184954806,0.0406773778846502,0.0165119767599663,0.2040017931548743,0.4877622258694822,0.0667301824389277,CCOP(=S)(OCC)SCn1c(=O)oc2cc(Cl)ccc21,1,3.4864493710000004,CCOP(=S)(OCC)SCn1c(=O)oc2cc(Cl)ccc21
8924,0.5735972382232875,0.5127524528485696,0.004762564579663,0.3033871985268321,0.2433605308500427,0.0,0.0061876864539357,0.0132945681030514,0.6429846483398787,0.2052978462970998,0.0285147803335563,1.0,0.4544039847809648,0.3616492285459848,0.0948263284200893,0.971677754043586,0.0,0.6565677818759561,0.0043210430847147,0.0,0.5697719995924091,0.0,0.006541431965496,,,0.0192381951286237,0.0174589865517226,0.5356920729391742,0.2052171837680277,C1CCNCC1,1,2.280849794,C1CCNCC1
3371,0.5766150421037068,0.526357457178184,0.0258041528929709,0.4466162058284624,0.2363822512865371,0.0257665925783471,0.0037986191920336,0.0231549372985444,0.3522804867919079,0.3423553937223494,9.134120781371808e-05,1.0,0.7489421799257624,0.3634943455606616,0.1815097626795778,0.9817550857989038,0.0,0.6455664155496398,0.0234119358488532,0.0,0.7278650428364539,0.0,0.0234538631284086,,,0.0,0.0347716261277885,0.4876592417148605,0.3826025007612726,ON=CC=NO,1,2.86926131,ON=CC=NO
782,0.4410128158101389,0.7128024703565091,0.0109622122369801,0.0599304185673563,0.5103010018131057,0.0335766908642588,0.1355710428898312,0.0067413735579888,0.3530509268303523,0.4623239705808335,0.0773713700616424,1.0,0.5197975294329149,0.3574632357548729,0.1706227868265792,0.8720937154603524,0.0085386108424209,0.4478350941255788,0.0148273199116395,0.0,0.8542384706970156,0.0126890169052664,0.028011403950257,0.1290794678509605,0.0055431041576341,0.0139625960406593,0.16505657031555,0.4882694901398772,0.0,CC(C)CCCCCCCOP(Oc1ccccc1)Oc1ccccc1,2,1.968640708,CC(C)CCCCCCCOP(Oc1ccccc1)Oc1ccccc1
13304,0.4416320313509514,0.7658373149932093,0.0295334428630812,0.2822624051032556,0.4779888349836194,0.0489925678438977,0.0119282686437983,0.0220791913203917,0.3488718591416435,0.3913002844512672,0.0285147803335563,1.0,0.5426061233686406,0.3565540761836672,0.2525326953386321,0.9465724916899536,0.0116143938968017,0.5228797228714921,0.02679549577055,0.0280895348853616,0.855819618279753,0.0392776220471665,0.0236696429537213,0.2621906862373686,0.24998604273801,0.0143989271669299,0.0348195830657228,0.4879715073638659,0.0,CCC(=O)C1c2cccc(O)c2C(=O)c2c(O)cccc21,1,3.3110000000000004,CCC(=O)C1c2cccc(O)c2C(=O)c2c(O)cccc21
4344,0.995656154064523,0.940984322157557,0.0282824283932777,0.030909337024698,0.4005932326922156,0.0561851589886486,0.1359829959786617,0.0260922575110525,0.3455512516550777,0.4357452139326747,0.0073150520623366,1.0,0.7531487387354145,0.3572554492373631,0.2710093677124791,0.8447499333385912,0.026985653563314,0.5186432586261222,0.0286704620965858,0.0273674705566632,0.9951929524914244,0.0124260028731327,0.0355001906354325,0.086088332830788,0.0479013483916122,0.0052359735152472,0.1745503864210764,0.4132595882305043,0.0,CS(=O)(=O)c1ccc(F)c(C(=O)O)c1,2,1.844014676,CS(=O)(=O)c1ccc(F)c(C(=O)O)c1
11823,0.5817053876853036,0.754869973887787,0.0321423622795383,0.3197847152630475,0.3741852558771652,0.0248148841216949,0.0055193837828186,0.0265354292359991,0.347334689248541,0.466210120513513,0.0199652727488814,1.0,0.7179401516282651,0.362022415876798,0.1905730330071548,0.9741932225474432,0.0048868076169572,0.4232279728183541,0.0291625509599324,0.0302896683678868,0.9952009319529724,0.0283168598601346,0.0376041193890985,0.0379734386122595,0.0072535438822354,0.0138676231819384,0.034959381010545,0.4852872765082351,0.3223294791716669,Cc1ncc([N+](=O)[O-])n1CCO,2,1.592414071,Cc1ncc([N+](=O)[O-])n1CCO
10843,0.5817388869280806,0.7547789141277489,0.0446406302579227,0.3482541005106316,0.4465002662143988,0.012180793724421,0.0092766664454333,0.024770977599796,0.3473395973153692,0.468154982599281,9.134120781371808e-05,1.0,0.705014001311985,0.3587177567407413,0.244348091685281,0.9574585549451596,0.0048868076169572,0.4232201912032484,0.0405021461539842,0.0536907973285082,0.9952012948632168,0.0408231366453841,0.0510147943378052,0.0958219565293116,0.024323623532864,0.0166799300518396,0.0349586591083016,0.4852880869422481,0.4149209441557701,Cn1c([N+](=O)[O-])cnc1C=Cc1ccnc(N)n1,3,1.5105273730000002,Cn1c([N+](=O)[O-])cnc1C=Cc1ccnc(N)n1
3525,0.4426353968909866,0.7084044664525362,0.0208238484530572,0.3143448225565877,0.3333441813002484,0.0471633897729119,0.0058336833582245,0.0265055141974393,0.3488253805327072,0.4035375792035636,0.0190403006249754,1.0,0.5788640637965758,0.3619533215355498,0.1576239384078101,0.9726450195463666,0.0118500928581839,0.4047323208585844,0.0188933388408972,0.0,0.856826002337409,0.0,0.0236608730161651,0.0365114503477506,0.0048356959214902,0.0,0.034859151743183,0.48785868237005,0.0,COC(=O)CCC(=O)OC,3,1.390550142,COC(=O)CCC(=O)OC
5257,0.575627499091554,0.739711188586989,0.0061758942180169,0.2928133320853409,0.437157549971741,0.0,0.0660856557247654,0.0241469542906377,0.3417748655988923,0.3428538080443394,0.0190403006249754,1.0,0.605534278473642,0.3574446944701224,0.2381147761343063,0.9507641431014204,0.0,0.4811296607018341,0.0056033476410265,0.085352973795941,0.7186163213803338,0.0307832033890681,0.0258431928773947,0.1335250392966728,0.0349164124699611,0.0250985545021382,0.2040106036268867,0.5352824593070791,0.1567887576631667,C=CCN1CCC/C1=N\c1ccc(Cl)c(Cl)c1,2,2.1630000000000003,C=CCN1CCCC1=Nc1ccc(Cl)c(Cl)c1
9706,0.439890156654726,0.937929681917572,0.00365407074566,0.0145735649267796,0.434124146091612,0.0111922302880862,0.1437325268735635,0.0134787460572355,0.3513470496138583,0.3156543074251322,0.0561716417904227,0.9218374531643672,0.585312307967766,0.3571374989637264,0.1829019847022109,0.8231144909896261,0.0054260711863822,0.5174225295929388,0.0274528115515166,0.0794770477324538,0.8531344174350719,0.0088432731222457,0.0259834156883592,0.0732731466857112,0.0048356959214902,0.0060459814369954,0.1749161042787818,0.4882573049450628,0.0,CCP(=S)(OC)Sc1ccc(C(C)(C)C)cc1,1,3.2047498560000003,CCP(=S)(OC)Sc1ccc(C(C)(C)C)cc1
8246,0.4414236855806401,0.7069455370200161,0.0147667214315406,0.3354141372735265,0.204328640270571,0.0244962839219488,0.0053971653856025,0.0177496815095283,0.3472448454013672,0.3341767597932673,0.0103079165089854,1.0,0.5593394369276623,0.3623121101308107,0.1303713858964276,0.9741749632477285,0.0,0.5262479077145553,0.013397747885275,0.0,0.8556365778208301,0.0,0.0110347399689586,0.0129087470659252,,0.0,0.0348066227205905,0.4880115126864126,0.0,CC(=O)CO,2,1.52727243,CC(=O)CO
10881,0.5742817972118746,0.7265430383355764,0.0128031037827352,0.2289964877480486,0.4103533518963139,0.0118621935246749,0.2091795218003108,0.0318520691760963,0.3490459324772393,0.3369491448136698,0.0095658209163945,1.0,0.6306314943192556,0.3574505949376554,0.197616100484165,0.9507010425023076,0.0,0.4888872816351255,0.0116161706865896,0.162832955006021,0.8556509076142766,0.0125062767852494,0.0248873234605131,0.0984282247782216,0.009937452469845,0.0060459814369954,0.5908965425651646,0.488020781597005,0.1666989773636511,CN(C)C(=O)CCNc1ccc(Br)cc1,2,2.175543847,CN(C)C(=O)CCNc1ccc(Br)cc1
4703,0.5956529121142833,0.9412044134933868,0.0387854074704566,0.0315771374422106,0.4565716960595865,0.0208265225705754,0.1359399717076117,0.0188803627907929,0.3468473592081504,0.4284180224490119,0.0364805867806701,1.0,0.7452184909849395,0.3574441216383235,0.2326778941089599,0.8451226072063182,0.0099489743934044,0.5539529225846643,0.0483432409619079,0.0507703348022055,0.8550216913885904,0.030845006820843,0.0517037428631574,0.0766410342049268,0.0377642063739026,0.0204055657701851,0.1745520966215925,0.4879905888101233,0.2570024250984771,CC(C)c1nnc(NS(=O)(=O)c2ccc(N)cc2)s1,2,1.879292409,CC(C)c1nnc(NS(=O)(=O)c2ccc(N)cc2)s1
12291,0.439913948536174,0.7300109412686094,0.00365407074566,0.2270813638822938,0.4967966431549,0.011719501361781,0.2091794698433302,0.0121294814454369,0.3524354143743608,0.3069995476652436,0.132266509721625,1.0,0.4586601270141059,0.3570264741454742,0.1470315541588586,0.9489603271626432,0.0,0.5004674327054294,0.0033153140209407,0.0522213511292172,0.8533592548031194,0.0136396140627531,0.0125168012700755,0.2213620699017209,0.0349164124699611,0.0282603357094624,0.5908965436248182,0.4882403374539308,0.0,CCCCCCCCOC(CBr)c1ccc(C2CCCCC2)cc1,1,3.199124115,CCCCCCCCOC(CBr)c1ccc(C2CCCCC2)cc1
4314,0.5747422621901637,0.7466402597527688,0.0166234486034957,0.1126736378583762,0.4260820840615116,0.0118621935246749,0.1358735440085604,0.0110722843636215,0.3491485866151235,0.3868928492933703,0.0205244918101572,1.0,0.6480818683217382,0.3574515158724112,0.2437293634415429,0.8450352345843269,0.0,0.5452252463224452,0.0252258400531599,0.024880933399369,0.8556468974662468,0.0329093806809869,0.025835218279739,0.0791039073243852,0.0654095241471157,0.0442359026924539,0.1745125505279329,0.4880207808989117,0.1562763593444094,Cc1nc(C)c(C(=O)Nc2ccccc2)s1,2,1.771782137,Cc1nc(C)c(C(=O)Nc2ccccc2)s1
9305,0.9969783618503836,0.935285877480482,0.0129337476988855,0.2718231049506088,0.4293161250353058,0.0651741149767461,0.0059193854710651,0.0308450583923795,0.3418105759350705,0.4431427755300432,0.0562165893199718,1.0,0.7572223881935392,0.3620108923124014,0.1773546340568898,0.973415440672789,0.0250074399294622,0.5630785772060334,0.0117347030405344,0.1134425086813027,0.9970735712244788,0.0,0.0526070050039781,,,0.0,0.0609032743202692,0.4130334296037911,0.1486036332362979,O=NN(CCCC(F)(F)F)CCCC(F)(F)F,2,2.550122315,O=NN(CCCC(F)(F)F)CCCC(F)(F)F
9310,0.5741174908649731,0.751471268473261,0.0060452503018666,0.3103029763033239,0.4689595058579926,0.0,0.0112874758825264,0.0204189542789848,0.3527079997270697,0.3147602928901991,0.0285147803335563,1.0,0.4760734024146611,0.3571690820809484,0.1850720862199947,0.9496679289415234,0.0,0.4906308405913234,0.0054848152870817,0.0783935862540279,0.7138042959929131,0.0216396650564988,0.0137885050836945,0.2450559348242232,0.0447712474836367,0.012091962873991,0.0175067084718732,0.5355630798777841,0.1297715024740324,CNCCCN1c2ccccc2CCc2ccccc21,1,2.85148339,CNCCCN1c2ccccc2CCc2ccccc21
3916,0.5755613075632791,0.7377789093146355,0.0189473267483521,0.3213874751632293,0.476838210361836,0.0126340903972739,0.0111011660871265,0.0309718173390879,0.3544953450175744,0.3475117379169824,0.0103079165089854,1.0,0.5643068162199041,0.3572071147815839,0.2063528504246369,0.9498973684714233,0.0,0.4996277235439225,0.0171907832115084,0.1049324685659941,0.716488222682815,0.0282916287147677,0.0268008569074724,0.2243888983272866,0.0394378230296674,0.0206955452883926,0.0347354230684337,0.4883120086467604,0.1876262442850418,Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1,2,2.352350799,Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1
13312,0.5743314200050931,0.7457463360926297,0.0177398602505987,0.3115796782627733,0.5266773545623538,0.0235816948864559,0.0114738383456574,0.0512544701694471,0.3491382155213341,0.355346739712253,0.0190403006249754,1.0,0.5582807943767655,0.3568956034516164,0.1967120081680366,0.9483654023288892,0.0,0.3778276852429977,0.0160952569098974,0.1961290655611793,0.8556571417971203,0.0459499049643091,0.0338657489468402,0.2564300847578704,0.0431878877343735,0.0289664506554546,0.0348070744513731,0.4880090394646064,0.1456142934694042,COc1ccccc1N1CCN(C/C=C/c2ccc3c(c2)CCC(=O)N3)CC1,1,2.878,COc1ccccc1N1CCN(CC=Cc2ccc3c(c2)CCC(=O)N3)CC1
9237,0.5959618398760271,0.9361317362920144,0.0201666699657554,0.2562409767531772,0.465732319340211,0.0126340903972739,0.0660273977011339,0.0263202709174498,0.3530414785932256,0.352998251423545,0.0397479994135888,1.0,0.6255879225898815,0.3570627652326594,0.2083217130849982,0.9490568368124308,0.0060587090966886,0.5149947003202768,0.0182970851816597,0.0219728006738215,0.7341626017504501,0.021916218546247,0.0323037300661366,0.137257343090867,0.0305022958324329,0.0092905955531132,0.2040017861478364,0.4883120747393614,0.1940917554771662,CC(C)(C)C(O)C(=Cc1ccc(Cl)cc1)n1cncn1,1,2.831590041,CC(C)(C)C(O)C(=Cc1ccc(Cl)cc1)n1cncn1
8420,0.5742306045445351,0.7411826356204141,0.0158989687048437,0.2739517961207568,0.5329894665499544,0.0468780054471241,0.0112587329915856,0.0396143570707231,0.3530501462001259,0.4577911278853269,0.0569382194592989,1.0,0.5377248184438231,0.3572196669640802,0.1789166699738076,0.9498491830790547,0.0,0.4185803998674139,0.0144250282861299,0.0,0.8544996349044405,0.0545584562510124,0.0336829891004097,0.3227043091750918,0.0647797158847031,0.0252815165454724,0.0348037601936222,0.4881036446130919,0.0429198176683916,CN(C)CCCC(CCc1ccc2c(c1)OCO2)CCc1ccc2c(c1)OCO2,2,2.510155154,CN(C)CCCC(CCc1ccc2c(c1)OCO2)CCc1ccc2c(c1)OCO2
13291,0.4413996174581078,0.9677397520059732,0.0067578534808685,0.2370487826678177,0.449889749181268,0.0118621935246749,0.0118432913155597,0.0059087712177403,0.3472604417043941,0.3180334613875864,0.0875879453628142,1.0,0.4356222693315624,0.3567800886995023,0.155841960246278,0.9477653588628824,0.0,0.5198798015794466,0.0061313553995079,0.0710678037609336,0.8556420155600551,0.0974478054626203,0.0056309589360135,0.0778701602911932,0.0342376694582111,0.0504994439295278,0.0348050695941092,0.4880211268086357,0.0,CC(=O)C1(C)C(C)(C)c2ccc(C)cc2C1(C)C,2,2.158,CC(=O)C1(C)C(C)(C)c2ccc(C)cc2C1(C)C
11212,0.5740442713670826,0.9356470302539464,0.0158989687048437,0.0270412082173901,0.4347957374421682,0.0445707189946928,0.640965547745199,0.066777245860988,0.352425817742421,0.5309231556527169,0.0307410671113289,1.0,0.5968378708088585,0.3637467086221698,0.1339831723228222,0.4909027413325489,0.00873915549145,0.4875746037379949,0.0144250282861299,0.1439739499593572,0.8540415970884585,0.0063445084526332,0.0413537148334372,,,0.0099345612458998,0.1399243103073021,0.4881959616424203,0.0812740844093811,CCO[Si](CN1CCOCC1)(OCC)OCC,2,1.981141668,CCO[Si](CN1CCOCC1)(OCC)OCC
5083,0.5742747804133741,0.7078632401252273,0.0128031037827352,0.297979443334777,0.5044022535556121,0.0118621935246749,0.0074578768077682,0.0384680655189657,0.349098043431602,0.3299150151511757,0.1713740715548604,1.0,0.4496065774858061,0.3608989997731398,0.0974416620366696,0.9679079687102112,0.0,0.5308959701297173,0.0116161706865896,0.0567212543406513,0.855642227823418,0.0,0.019020221863744,0.0412961679591593,,0.0,0.0348051624480051,0.4880206958508983,0.0954045133053494,CCCCCCCCCCCCCCCCCC(=O)NCCCN(C)C,2,2.265584243,CCCCCCCCCCCCCCCCCC(=O)NCCCN(C)C
2347,0.5884615952256003,0.9413896315697045,0.0825036125022268,0.0320210660036714,0.5658370911791042,0.0997675978625475,0.1359581882997929,0.0498490509442124,0.3449565446334252,0.4633153956219843,0.0277482026646801,1.0,0.7613756920212443,0.3567793680633661,0.269082347056595,0.8460983394617471,0.0470872514558875,0.5397664066044141,0.0808749842854833,0.0854602701351428,0.8563341426226481,0.0364529138250756,0.0922758242350233,0.2424706225813189,0.1955465920562331,0.0145074476511775,0.1745610867067503,0.4878236837894028,0.144681270626196,CC(=O)Nc1ccc(N/N=C2/C(=O)c3c(cc(S(=O)(=O)O)cc3NC(C)=O)C=C2S(=O)(=O)O)cc1,3,1.35336187,CC(=O)Nc1ccc(NN=C2C(=O)c3c(cc(S(=O)(=O)O)cc3NC(C)=O)C=C2S(=O)(=O)O)cc1
13317,0.5959620676147332,0.9361321757466984,0.0201666699657554,0.2562407748710669,0.4743098162961694,0.0126340903972739,0.066069327453104,0.0263202709174498,0.352969439555899,0.3551744882978127,0.0397479994135888,1.0,0.662215860498423,0.3570602271741724,0.2293570866108837,0.9489091259056812,0.0060587090966886,0.5150585649089015,0.0182970851816597,0.0439456013476431,0.734163000099829,0.025602933929826,0.038183224963129,0.143327504159581,0.0562755487149115,0.0084805876313649,0.2040105790341423,0.4883120683836768,0.1848398929999709,CC(C)(C)[C@@H](O)/C(=C\c1ccc(Cl)cc1Cl)n1cncn1,1,2.838,CC(C)(C)C(O)C(=Cc1ccc(Cl)cc1Cl)n1cncn1
9049,0.5740439316348811,0.705123753889068,0.0173004216235475,0.3176864157104945,0.3150451225809177,0.0252681807945478,0.0039855487609588,0.0485456304750277,0.3524258177424202,0.2599933890350173,0.0103079165089854,1.0,0.5508484565311995,0.3636572416470307,0.0913836663624096,0.9816914541437286,0.0,0.5467671105758853,0.0156965571739013,0.0572634389105794,0.7119425333921159,0.0,0.0183408739800227,,,0.0,0.0347445122531347,0.4882608549198945,0.1462916100089373,CCN(CCO)CCO,2,1.46455868,CCN(CCO)CCO
2087,0.996523641098497,0.9361530097328832,0.0265286327916229,0.2758472292293156,0.475603414985728,0.056168752374829,0.0660856264854156,0.0229145956501788,0.3490706571969997,0.5018032316765825,0.0194215811479027,1.0,0.8776988794665418,0.3573466288933335,0.2994214100188572,0.950405685256196,0.0179597872282629,0.4676838097463359,0.0240692516298198,0.0286317194552897,0.996618003970134,0.0477370609485846,0.0613087424215217,0.0575484112277886,0.1324016883162807,0.0135230294167005,0.2040106080173554,0.4131883158917973,0.1801130408216597,CCNC(=O)Oc1c(Cl)c(Cl)cc2[nH]c(C(F)(F)F)nc12,1,3.521320927,CCNC(=O)Oc1c(Cl)c(Cl)cc2[nH]c(C(F)(F)F)nc12
4427,0.5756288685280488,0.9389121831359234,0.014184762168689,0.2668034121083726,0.4881560880508216,0.0126340903972739,0.0660858883405888,0.0293090664417496,0.3543467888592656,0.3581179635276955,0.0180135341573786,1.0,0.6421913185983293,0.3569115815105134,0.2762945692338897,0.9483462774170818,0.0056825382207575,0.5006430727528725,0.0128697401267936,0.1302796853989025,0.718396542982898,0.0837566794762727,0.0321385972716844,0.2370213486027654,0.0791327782912249,0.0387870288631382,0.2040106075938845,0.4883120986973095,0.1231829438604759,OC1(c2ccc(Cl)c(Cl)c2)c2ccccc2C2=NCCCN21,1,2.920668462,OC1(c2ccc(Cl)c(Cl)c2)c2ccccc2C2=NCCCN21
8944,0.4406876912708155,0.7042495521612471,0.00730814149132,0.2986357769644361,0.2924617834393019,0.023439002723562,0.0040968623752732,0.0197786656221725,0.3524258177424204,0.3037385309942972,0.0400225475998587,1.0,0.4834678753255075,0.3636651863687263,0.0910319000786499,0.9810381742436864,0.0,0.5082010008504056,0.0066306280418814,0.0578070073658518,0.8539782328420469,0.0,0.0126473649008575,0.0129087470659252,,0.0,0.0347834818966105,0.4882011660722897,0.0,CCOC(C)OCC,2,1.411189946,CCOC(C)OCC
1988,0.9965246152665836,0.9361564599257975,0.0227755893822126,0.2754025073139181,0.566881748397179,0.079750447261285,0.0660277107009988,0.023872337137212,0.3488881451510077,0.4662834042752045,0.0288960608564836,1.0,0.6861806381904175,0.3566199809077739,0.276063396418881,0.9469823784514454,0.0175777531536891,0.3751346775341,0.0206641403710421,0.0947845238820134,0.9966206086195868,0.074681667780277,0.0551645732431572,0.3843505860244142,0.1984951794527098,0.0377800004231089,0.2040017925074576,0.4131879538901242,0.040381105803635,COc1ccc2c(c1)c(CC(=O)Oc1cccc(C(F)(F)F)c1)c(C)n2C(=O)c1ccc(Cl)cc1,1,3.2134684360000003,COc1ccc2c(c1)c(CC(=O)Oc1cccc(C(F)(F)F)c1)c(C)n2C(=O)c1ccc(Cl)cc1
7641,0.5744170187732454,0.9363680800466184,0.0797521724499693,0.252572212300891,0.6650906096533685,0.1789643640218758,0.0099443785738179,0.1843904885537364,0.3417062082220921,0.4125899572433513,0.2909447810708093,1.0,0.560231425821506,0.358331200225585,0.1435366247148669,0.9553402088683052,0.1085979483437605,0.4120661623307412,0.0723586142490256,0.1720934961621875,0.8572773409467712,0.0494918160108515,0.1086916520998554,0.4748163336033658,0.4631313564162497,0.0202964963470872,0.0349248340759864,0.487863534398695,0.0407619021747733,CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O[C@H]2CC[C@H](N(C)C)[C@H](C)O2)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O,3,1.83304997,COC1C(OC(C)=O)CC(=O)OC(C)CC=CC=CC(OC2CCC(N(C)C)C(C)O2)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(O)C(C)O2)C(N(C)C)C1O
4738,0.5877992662479283,0.7558336862956853,0.0343158019754943,0.3147067466595371,0.5369871086695845,0.0355865805740247,0.0112572217076858,0.0725794019474351,0.3488785488093398,0.3729692150530869,0.0197823962175663,1.0,0.6058078168310286,0.3570231158929585,0.1851209572726381,0.948928422177272,0.0,0.4469488618911515,0.0311344983028321,0.1946070314244223,0.8560018726204844,0.0485878364372316,0.0523652687553075,0.2282541916407639,0.0733174857091456,0.0348317725686299,0.0348246773419052,0.4879708748711286,0.21746896809245,Cc1ccc(C(=O)c2ccc(CC(=O)NNCC(=O)N3CCN(C)CC3)n2C)cc1,2,2.624037317,Cc1ccc(C(=O)c2ccc(CC(=O)NNCC(=O)N3CCN(C)CC3)n2C)cc1
4075,0.5737784219469597,0.7165072969797832,0.0230408361210633,0.3522721669571657,0.3996501802532428,0.0237243870493498,0.0106935335462495,0.0120055346543455,0.3468283169532687,0.3446542799166224,0.0205244918101572,1.0,0.6290768411273027,0.3574272898052543,0.2010306526158975,0.9510174658236168,0.0,0.5502807004665893,0.0209047969684452,0.1103412035345119,0.8558160926534635,0.0103605389184842,0.024425576657427,0.0862633072472379,0.0287632497431238,0.0060459814369954,0.034814866341084,0.4879708541968167,0.176553003290925,CC(=O)Nc1cccc(NC(C)=O)c1,3,1.283750627,CC(=O)Nc1cccc(NC(C)=O)c1
1505,0.5740629272394131,0.937864316772034,0.0221065341752607,0.0157050720466405,0.4749106015690257,0.0461088476255224,0.2091794793133751,0.042153631569684,0.3489242325067526,0.3994080873261229,0.0080209570596499,0.8819567066609236,0.8234737581328994,0.3570662153158412,0.2815707362395708,0.8234998821331722,0.0109853521286001,0.5263390546051281,0.0441946085738402,0.0855251217771935,0.8558956989016305,0.0542307198716745,0.0571933133833961,0.1211953901937062,0.0823457121221682,0.0215504554975786,0.5908965434264614,0.4879716171930649,0.0663045738091885,COP(=S)(OC)SC(CBr)N1C(=O)c2ccccc2C1=O,1,3.338891799,COP(=S)(OC)SC(CBr)N1C(=O)c2ccccc2C1=O
4597,0.4422711459847248,0.9349724610008744,0.0104119242265286,0.222492603260389,0.3818205605961625,0.0235816948864559,0.2091794469913507,0.0214891908705637,0.3490598612229339,0.4103311379661102,0.0332436222174646,1.0,0.752532782668046,0.3609718688664129,0.2592007474713314,0.96755727559101,0.0096894629596667,0.4170439440183817,0.0094466694204486,0.0,0.8565196970890413,0.0,0.0346756158221969,0.0134256379738498,0.0345428495674741,0.0,0.5908965424605535,0.4879543693311741,0.0,CC(C)C(Br)C(=O)OCC(Cl)(Cl)Cl,2,2.318644789,CC(C)C(Br)C(=O)OCC(Cl)(Cl)Cl
13232,0.4400807767467076,0.5084062396768333,0.011662938696332,0.118005662932151,0.2904098105702824,0.0243535917590549,0.135644999460923,0.0374004191232255,0.3524253841525919,0.254082736941346,9.134120781371808e-05,1.0,0.5808098562297673,0.3640587354207678,0.123468291134217,0.8493967818711,0.0,0.4892887508805237,0.0196691869758086,0.0814383113137271,0.8532273580823095,0.0,0.0182675993956602,,,0.0,0.1745016914515947,0.4881988395258271,0.0,COCCSCCO,3,0.967,COCCSCCO
135,0.9965233954465688,0.9361528238903432,0.0186622854767513,0.2758446844484581,0.4584111626311161,0.0560260602119351,0.0660679001437631,0.0245134100203779,0.3524393460293033,0.5017363923614139,0.009205005846731,1.0,0.8780717840967642,0.3573347484634906,0.3047730054888359,0.9503051186444368,0.0119117249191058,0.3786584116704736,0.0169321671665379,0.0,0.9966176631233192,0.0515217506003402,0.054992346983254,,0.1578272880352551,0.012526341759891,0.2040105783964541,0.4131884013719185,0.1352312621042801,COc1c(OC)c(Cl)c2[nH]c(C(F)(F)F)nc2c1Cl,1,3.49841808,COc1c(OC)c(Cl)c2[nH]c(C(F)(F)F)nc2c1Cl
11229,0.440042764030172,0.9354183806483732,0.00365407074566,0.2612337717843956,0.4082504834210564,0.011719501361781,0.0076846488949413,0.0129117818656008,0.3526640664689039,0.2440839084378527,0.1227920300130441,1.0,0.4116180370639238,0.3604945609509694,0.099323165182914,0.9658694358642378,0.0,0.4882490090736881,0.0033153140209407,0.0311036371654511,0.8535838327073476,0.0,0.0062086582760707,,,0.0,0.0347571537777353,0.488221305490124,0.0,COC1(C)CCCCCCCCCCC1,3,1.4520462180000002,COC1(C)CCCCCCCCCCC1
4674,0.5760208307910781,0.93913692845131,0.041821888794315,0.2643305073319626,0.4861047956994827,0.0505363615890956,0.0115885232717388,0.0327601929195728,0.3543467893120619,0.4194262210906349,0.0184810815636996,1.0,0.6366369141716723,0.3568522161835455,0.2482041233431223,0.9481026419465376,0.011474890346377,0.5949423808881729,0.0379447208203875,0.0,0.7219145109678243,0.0645931796649568,0.0368964090023398,0.2104168535152949,0.087122096456591,0.0215902594197152,0.0347633603507697,0.4882601224694822,0.1147073114257399,Cc1cc(C2(c3ccc(O)cc3)N=C(O)N=C2O)ccc1O,3,1.5995890780000002,Cc1cc(C2(c3ccc(O)cc3)N=C(O)N=C2O)ccc1O
5988,0.439582155410642,0.5067453982125402,0.016017735901344,0.3040683163768818,0.2654883583347613,0.0252681807945478,0.0061762219425687,0.0237443960008886,0.3524258177424204,0.2369618641078919,0.0285147803335563,1.0,0.4939009570035041,0.3616854601425692,0.0904417643839736,0.9717055170024734,0.0,0.6972793779986949,0.0145327849715342,0.0578070073658518,0.7111666957741911,0.0,0.0113011668833102,,,0.0,0.0347444964375039,0.4882608549198941,0.0,OCCCCCO,3,1.278320144,OCCCCCO
5492,0.5742587473162255,0.7613296236208321,0.0115837605653318,0.3181272392479781,0.4041915457761209,0.0,0.0123853568039545,0.0143113477691795,0.3529557265693376,0.3465748988155673,9.134120781371808e-05,1.0,0.5049650571239144,0.3559409840596893,0.1963771926343359,0.9437117403915148,0.0,0.4636935846061319,0.0105098687164382,0.1585524177598547,0.7127550054917899,0.0230701569676756,0.0126462491170208,0.1433686130812277,0.0575264994862477,0.0105804675147421,0.0175217841192818,0.5355302722240564,0.1700301124135428,CN(C)c1ccc(N)c2ccccc12,1,2.668054944,CN(C)c1ccc(N)c2ccccc12
3736,0.5769657580165168,0.7078253596382986,0.0198301629090045,0.3347517301175418,0.2924617834393019,0.0235816948864559,0.0052618317332311,0.0127756549743119,0.3252545818487918,0.4208283972510201,0.0197823962175663,1.0,0.658362055985982,0.3622150989528228,0.1841216366378285,0.974871059015008,0.0059250464290919,0.4110570326661562,0.0179917745730141,0.0,0.8565175760769018,0.0,0.0177014986244082,0.0243960032341917,,0.0,0.0348392558845031,0.4879543509160273,0.1328068967151349,CCOC(=O)CC#N,2,1.7134767219999998,CCOC(=O)CC#N
91,0.9999999999999998,0.9740599829247458,0.0012826857222035,0.2385290638987708,0.5852207870549018,0.2932835173953578,0.0061836779494677,0.0780052208721259,0.3524195737686613,0.5836173621180687,0.106633818122212,1.0,0.4040582315462744,0.3618916881886494,0.3301353083578061,0.9728193144738588,0.0765316963635111,0.6728463221185539,0.001163772202367,0.0,1.0,0.0,0.1593329596066224,,,0.0,0.0610831952167372,0.4130333326731472,0.0336723935855247,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)N(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,3,1.826777532,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)N(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
4691,0.5740465088307467,0.74035429122744,0.0122448979591836,0.2695559607482403,0.4577009405095917,0.035158504085343,0.1358647474728475,0.0435150957344488,0.3491756078986828,0.4552417490933823,9.134120781371808e-05,1.0,0.64541225920677,0.3570604614038939,0.2289321456418109,0.8452669949106936,0.0,0.4198372868154296,0.0226360877139419,0.0572634389105794,0.8542184103582151,0.0324594975847483,0.0333570551512794,0.1601433537052325,0.0305022958324329,0.022575319518636,0.1745121586431161,0.4881489796039416,0.072180149378734,S=C(C=Cc1ccc2c(c1)OCO2)N1CCOCC1,1,2.9881754810000003,S=C(C=Cc1ccc2c(c1)OCO2)N1CCOCC1
7658,0.5761622923769318,0.7490872690814335,0.0333815000296917,0.288997849975153,0.4273572408471472,0.0243535917590549,0.0087970307129082,0.0277289360558247,0.3488936274474141,0.4562345438125582,0.0285046576448203,1.0,0.6731366453016033,0.3592647226169838,0.2074270491989158,0.9600005097907908,0.0234060396261349,0.5030187055229036,0.0302868123776512,0.0514484341479737,0.8558992937444345,0.0367106610888647,0.0382179850783676,0.0941282395303103,0.0510179336975878,0.0149090563866073,0.0348211464218091,0.4879707578865312,0.1643940362937807,Cc1cn([C@H]2C=C[C@@H](CO)O2)c(=O)[nH]c1=O,2,1.748606609,Cc1cn(C2C=CC(CO)O2)c(=O)[nH]c1=O
11845,0.4423056459938479,0.7539363421612012,0.0104119242265286,0.3161034897597774,0.4156048958562675,0.0235816948864559,0.0125052112373591,0.013284044807376,0.3490400936166744,0.3985536051834512,0.0095658209163945,1.0,0.508849092735647,0.3558656259788845,0.2321231843797125,0.9432915376639528,0.0,0.4058551460986989,0.0094466694204486,0.0,0.8565152353419317,0.0220989586662641,0.0119197946568245,0.1743745317622715,0.0456588129002588,0.0112819549522427,0.034840619445584,0.4879504651190788,0.0,COC(=O)Cc1cccc2ccccc12,2,2.022790729,COC(=O)Cc1cccc2ccccc12
7911,0.5956426997537261,0.9378597369426044,0.0227162057839624,0.0157232013545226,0.4231843579898587,0.0333129604983542,0.1437061519146181,0.0237285340287586,0.3516284800478015,0.3801326039236393,0.0392299020244409,0.8969336543822017,0.7821540623994571,0.3634894973648321,0.2002128561150523,0.8235005681029627,0.0056513233957859,0.4131683401008147,0.0447477595589159,0.0302896683678868,0.8557730598555101,0.0125062767852494,0.0527769802577555,0.0197163166511057,0.0072535438822354,0.0075844549636417,0.1749161522747091,0.487994656970324,0.1559517850324232,CCOP(=S)(OCC)SCc1nnc(C)o1,0,4.703,CCOP(=S)(OCC)SCc1nnc(C)o1
3946,0.574117174428926,0.9391114012607876,0.0164571745283952,0.2662903759360355,0.4959360970799268,0.0235816948864559,0.0660274800716855,0.0303897014747109,0.3491314816180726,0.3649950460662013,0.0277625620522294,1.0,0.6267228852851445,0.3570177316870765,0.2430537195412335,0.9488897633750188,0.0056825382207575,0.5204058677297481,0.0149314847075303,0.1241629511873624,0.8556581927632398,0.0565990083415823,0.0329879515776427,0.2370176331995898,0.0732284342918218,0.0341760637257665,0.204001787333772,0.488009921143,0.1171120767169039,CC1CN2CC(=O)Nc3ccc(Cl)cc3C2(c2ccccc2)O1,2,1.914870497,CC1CN2CC(=O)Nc3ccc(Cl)cc3C2(c2ccccc2)O1
13096,0.6044481929223833,0.960915743483829,0.0484807696114333,0.0293722712622433,0.4702697979273524,0.0571850000171991,0.1359640295032197,0.0621888659365142,0.3465389103600119,0.4376686103044996,0.0532892726845338,1.0,0.7812107048112907,0.3610610271221356,0.2348384544408285,0.8451081697899961,0.0375956426535791,0.5098775100897216,0.0469962823943534,0.0271096853185327,0.8559512014612277,0.1490278646699482,0.0641574248933553,0.0580850480355278,0.0426752498792811,0.1608242935781373,0.1745494791607962,0.4878743271410478,0.2621306536291773,C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O,3,1.7785795430000002,CC1(Cn2ccnn2)C(C(=O)O)N2C(=O)CC2S1(=O)=O
6313,0.5815819489025127,0.7295936996276177,0.0287297848334289,0.3487246379814504,0.3724783011076846,0.024042987249096,0.0106892912129082,0.0111855967708408,0.3413586302837587,0.4250441183521358,9.134120781371808e-05,1.0,0.7207578537186394,0.357426569428745,0.3092975384951186,0.9510158775201332,0.0048868076169572,0.5244260969408252,0.0260663421993139,0.0530777646239325,0.9952010151003394,0.0094099417609976,0.0302621443351502,0.0777091382754388,0.0048356959214902,0.0060459814369954,0.0349597843469949,0.4852873098655812,0.2071267376972818,O=C=Nc1ccc([N+](=O)[O-])cc1,2,2.011041526,O=C=Nc1ccc([N+](=O)[O-])cc1
209,0.1291150698193799,0.9352952563591496,0.0,0.2600108546552486,0.367602072439409,0.0,0.0085193707460078,6.257541731269304e-05,0.3524197259344743,0.215418248996576,0.0905563277331777,1.0,0.3506146009346766,0.3596907612878026,0.0822997648100724,0.96200147729499,0.0,0.6746267979180376,0.0,0.0,0.5709695881558812,0.0,0.0,0.0258174941318504,,0.0,0.0021070706790461,0.7897265880562803,0.0,CC(CC(C)(C)C)CC(C)(C)C,3,1.231273216,CC(CC(C)(C)C)CC(C)(C)C
9856,0.5736100000026207,0.9364331446594358,0.0219323422870603,0.2606745212506716,0.5510483746433311,0.0354438884111308,0.011543175400688,0.0187471345928283,0.3488789411674973,0.4195566190577829,0.0898142321405868,1.0,0.5047153987945092,0.3571643847919755,0.1776368277527697,0.949644173720042,0.0,0.41416954363587,0.0198990679046712,0.0514620454093446,0.8565852068920864,0.0286137538017275,0.0248377221760556,0.2780334395743014,0.0692261762967461,0.0156650790013074,0.0348440170710773,0.4879127408905065,0.038323887612945,CCOC(=O)c1ccc(NC(=O)C=C(C)C=CC=C(C)C=CC2=C(C)CCCC2(C)C)cc1,3,1.650908513,CCOC(=O)c1ccc(NC(=O)C=C(C)C=CC=C(C)C=CC2=C(C)CCCC2(C)C)cc1
11033,0.5744789234470169,0.7572543855697227,0.0195609572636037,0.2921886171415211,0.4642040743184558,0.0237243870493498,0.0660245904197277,0.0246908223344892,0.3472355011134393,0.3652308041884325,0.0496900265284907,1.0,0.6160561453699773,0.3570219877913476,0.1816507940041699,0.9489927887082736,0.0,0.5234582813141817,0.0177475260860975,0.0302896683678868,0.8558225727047434,0.011912857576339,0.0310007853964425,0.1630269781585834,0.0556857392195269,0.0052359735152472,0.2040017852072614,0.4879708668758512,0.130620959204106,CCc1cccc(CC)c1N(CNC(C)=O)C(=O)CCl,2,1.981099276,CCc1cccc(CC)c1N(CNC(C)=O)C(=O)CCl
9413,0.5735983192563736,0.705137246440519,0.0127714325303351,0.2791686122003701,0.3385720945021622,0.0126340903972739,0.0071619355264769,0.0246270885617753,0.3527097108651666,0.2529159734269371,0.0563790003980231,1.0,0.5036302024994144,0.3607889009847474,0.1020575045638543,0.9674212267916744,0.0,0.6565381575715581,0.0115874355704818,0.0550633054280542,0.7110140796410411,0.0063445084526332,0.0123014344399418,0.0490511187960401,,0.0222143542724669,0.0347353064833726,0.4883122316462701,0.1244861764912702,OCCNC1CCCCC1,3,1.155990565,OCCNC1CCCCC1
4434,0.996977682743809,0.9710856100449116,0.0,0.2250812736045974,0.3987029326934139,0.0651741149767461,0.0663900465627201,0.0213106766631398,0.3524182357903011,0.5058019712452216,0.0311071508482607,1.0,0.6066022298048526,0.3620069427635783,0.4462519417640855,0.9719200639056936,0.0208634595779731,0.6929723449306334,0.0,0.0,0.997073363504032,0.0,0.0557449410551693,,,0.0,0.2040326000184741,0.4130334289274391,0.0,FC(F)(F)C(Cl)(Cl)C(Cl)(Cl)C(F)(F)F,2,2.579560678,FC(F)(F)C(Cl)(Cl)C(Cl)(Cl)C(F)(F)F
12599,0.3448430610410584,0.7311274318133184,0.0,0.2961001770667469,0.3394917832241124,0.0,0.0660909899391907,6.257541731269304e-05,0.3524467990192254,0.3211035913981594,9.134120781371808e-05,1.0,0.5477532620785761,0.357111896649487,0.3131492330740534,0.9493027575960048,0.0,0.6096040209097111,0.0,0.024215163854356,0.5882692330341545,0.0051802694592421,0.0114423409791263,0.0785568739208263,0.0145070877644708,0.0069812980203296,0.2040106072329697,0.7855724982127368,0.0,ClC=C(Cl)c1ccccc1,2,1.636091535,ClC=C(Cl)c1ccccc1
13089,0.5741235117706711,0.7487989507515906,0.0379817494408044,0.2825517297400997,0.5437037148468555,0.0599401723330797,0.0112324351066804,0.0487747375227433,0.3472091671317652,0.4251999660562865,0.0660363566379191,1.0,0.5866459556294482,0.3572227633324353,0.1997407313736227,0.9499735301052592,0.0303404121009731,0.4114409196183005,0.0344605879923133,0.024880933399369,0.8566581036893863,0.0185742317481345,0.0439043592765422,0.343240358024993,0.1122236786899143,0.0130272794573251,0.0348633625140959,0.4878636102589646,0.0869647855748555,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O,3,1.928904621,CCOC(=O)C(CCc1ccccc1)NC1CCc2ccccc2N(CC(=O)O)C1=O
2106,0.5760722902020079,0.935206733470108,0.0200676973020051,0.1130727366055296,0.3999457452389551,0.0238309007783555,0.1357761596766108,0.0278756838022882,0.3490082770983811,0.4818325468788076,0.0445068053643114,1.0,0.7139957427097068,0.3622658562830415,0.1895428633791796,0.8479181860356954,0.006048062309157,0.545496172078681,0.0363822488820243,0.0308318529378149,0.8568393009940021,0.0411818340187519,0.0382524342629406,,0.0190096627068851,0.1624456717869424,0.1745148538363615,0.4876759106784591,0.1718953752174242,CNC(=O)ON=C1SC(C)(C)SC1C,0,5.361257373,CNC(=O)ON=C1SC(C)(C)SC1C
7538,0.5742310602125114,0.7280619901981665,0.0092915536728755,0.3545995340677114,0.339655642293069,0.0126340903972739,0.010689959269437,0.0194734599202913,0.35295521192394,0.3402570114524444,9.134120781371808e-05,1.0,0.5601210081160086,0.3574357648458556,0.1718322599299265,0.9509700207162942,0.0,0.4638540724017662,0.0084301646881341,0.0865446392749989,0.7127920298915194,0.0115556796277628,0.0125041496930331,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.0347353899663696,0.4883121907126976,0.1256455591238403,CN(C)c1ccc(O)cc1,2,2.299077908,CN(C)c1ccc(O)cc1
12023,0.6029660181541134,0.7131282042755144,0.0290148261050297,0.2979978903565499,0.4798968105843049,0.0,0.066067889729895,0.0060869999774567,0.3491274543108169,0.3852052987516069,0.0194060536876056,1.0,0.6591894136833899,0.3572707426866041,0.2759693229621398,0.950041451540914,0.0,0.5360191901174942,0.0263249582442843,0.0439456013476431,0.7406440081466847,0.0250125535704988,0.0441706105261914,0.1565882086642279,0.0230953230780676,0.012091962873991,0.2040105796121852,0.5250594317279401,0.2779123502120006,N=C(N=NCc1ccc(Cl)cc1)N=NCc1ccc(Cl)cc1,2,2.393685672,N=C(N=NCc1ccc(Cl)cc1)N=NCc1ccc(Cl)cc1
10008,0.9965230528604014,0.9361502771983216,0.0096557730754765,0.1184675603297146,0.436227321525569,0.032587057488373,0.1356451702047518,0.0177179472771652,0.3534102918738827,0.4640101304172526,0.0188623620866269,1.0,0.7201274810823138,0.3570958502653634,0.2421260686789199,0.8493949602647849,0.0116527067245972,0.5397831445524854,0.0178480989924749,0.0537990565294276,0.9966164232557022,0.015187781574879,0.0369224773679976,0.1043607387411001,0.0140064392381388,0.0209478233058452,0.1745016976024203,0.413188613117867,0.1485364513744636,FC(F)(F)c1cccc(CNC2=NCCS2)c1,0,3.716477468,FC(F)(F)c1cccc(CNC2=NCCS2)c1
9418,0.5760756606845139,0.7549727770493757,0.0352738573605969,0.2838113249472202,0.4043522366408659,0.0244962839219488,0.0660271960397635,0.0213354276403325,0.3473416859399374,0.452501885361292,0.0277726847409654,1.0,0.7678982965108044,0.3597122943326152,0.2567286725497695,0.962055078285184,0.0059250464290919,0.5434261524290812,0.032003735565094,0.0258894014028364,0.8556595350724702,0.0402091162925487,0.036437880040886,0.0508413420699381,0.1042513645624048,0.0230534511151223,0.2040017839510874,0.4879527465017358,0.2587127332760978,Nc1nc(C2CC2)nc(C(=O)O)c1Cl,3,1.454588779,Nc1nc(C2CC2)nc(C(=O)O)c1Cl
4675,0.574238410009728,0.7403457914663267,0.0153486806943922,0.3381488449290292,0.4257305240118014,0.0353011962482369,0.0111732708721731,0.0321029565897986,0.3490530579648191,0.4552325525537382,9.134120781371808e-05,1.0,0.6046974941728638,0.3570593475201548,0.213096407487184,0.9490726784415944,0.0,0.4198455089315182,0.0139257556437563,0.0882448178856054,0.8556909574880138,0.0272792281255062,0.0258733765718403,0.1355510272095801,0.0305022958324329,0.0126407582727362,0.0348119301820754,0.4879967348254835,0.077363315991921,CN(C)C(=O)C=Cc1ccc2c(c1)OCO2,1,3.471688074,CN(C)C(=O)C=Cc1ccc2c(c1)OCO2
8374,0.4436927075338066,0.9590919003968076,0.0451473702963241,0.2342697116259165,0.5746029404379349,0.0716405691278603,0.0104705548510898,0.0402701120260593,0.3418254051937548,0.4557775125948266,0.1502803743261447,1.0,0.5242042063639595,0.3581662145975806,0.1773254634108672,0.9543379846843072,0.0338524832595713,0.4043567495026597,0.0409619080117095,0.1048987971276146,0.8578775357985072,0.1107780943482348,0.0428947017476971,0.3242295708881474,0.0739488520814108,0.0842831016556757,0.0348990997325513,0.4877314916448499,0.0,CC(C)=CC(=O)OC1CCC2(C=O)C3CCC4(C)C(c5ccc(=O)oc5)CCC4(O)C3CCC2(O)C1,0,5.457216962,CC(C)=CC(=O)OC1CCC2(C=O)C3CCC4(C)C(c5ccc(=O)oc5)CCC4(O)C3CCC2(O)C1
4488,0.5740791204929414,0.93798873461329,0.0183416140462004,0.2565774507990409,0.5306495785361439,0.0118621935246749,0.0126118285908951,0.0308352895099682,0.3472644316162737,0.3557776569343096,0.0781134656542333,1.0,0.4863550680037503,0.3558368537458904,0.1634212666450941,0.9431509281914662,0.0053748415262029,0.54675415850046,0.0166412241159461,0.0858951583658691,0.8556456451571901,0.0208601163312768,0.018717180220153,0.2702981369552255,0.0502005168008792,0.0112819549522427,0.0348052011966561,0.4880205596212038,0.0845365688890306,CCC(CCN(CC=C(C)C)CC=C(C)C)(C(N)=O)c1cccc2ccccc12,1,3.142149479,CCC(CCN(CC=C(C)C)CC=C(C)C)(C(N)=O)c1cccc2ccccc12
13225,0.441578725770666,0.9680946046449054,0.0474079059363803,0.2292235341782243,0.4894822959053455,0.0858375578373326,0.0100409543546171,0.0764288761161483,0.3490710324550154,0.3800128175188538,0.0738239900311256,1.0,0.5732411646090136,0.3582426607473939,0.183814928622453,0.9547874098885716,0.0589010123438288,0.5069327311493126,0.0430128769239057,0.0236892679203112,0.8556748304729344,0.2394561181880433,0.0427418686461788,0.0929861378116683,0.1184214156319731,0.1423967798090998,0.034822443292426,0.487992861494843,0.0,CC1=CC2OC3[C@H](O)[C@@H](O)[C@@](C)([C@]34CO4)[C@@]2(CO)[C@H](O)C1=O,0,4.205,CC1=CC2OC3C(O)C(O)C(C)(C34CO4)C2(CO)C(O)C1=O
6666,0.5736024875025911,0.7552172302833965,0.0151744888061917,0.2287263277139352,0.4823379061124322,0.0235816948864559,0.2092162602411248,0.0111396589815783,0.3472376809410545,0.399122580694652,0.0103079165089854,1.0,0.7815252706996197,0.3572552350657019,0.3478098212159695,0.8452660126004753,0.0059250464290919,0.4458934318931017,0.025294085953916,0.0967104638314481,0.8566121100567561,0.0285475810605909,0.0425185807067277,0.1801530120219862,0.1252401454456622,0.0105804675147421,0.5909052775891519,0.4879541669771189,0.057727307597712,CC(=O)Oc1c(Br)cc(Cl)cc1C(=S)Nc1ccc(Br)cc1,2,2.189001563,CC(=O)Oc1c(Br)cc(Cl)cc1C(=S)Nc1ccc(Br)cc1
9364,0.995809046828488,0.9361535319457578,0.0122013499871335,0.2657409990411886,0.5138056275412202,0.0451637077158107,0.0114605451088057,0.0193821142385269,0.3524257670773791,0.4031685487878002,0.0578631915832049,1.0,0.5951822421289971,0.3569611077080892,0.2047617036337513,0.9486232976072768,0.0115481791963448,0.3798017700185256,0.0110702034805409,0.024338748829441,0.9953494797107436,0.0441345722743205,0.0321165879570143,0.2322525978675117,0.1357217662735702,0.0185834823207888,0.0608378147812674,0.4132079116402039,0.0499933785168866,CCOc1cc(C(C)(C)C)ccc1C1COC(c2c(F)cccc2F)=N1,3,1.84193889,CCOc1cc(C(C)(C)C)ccc1C1COC(c2c(F)cccc2F)=N1
2697,0.4422908151306566,0.744201419306803,0.0184207921772006,0.2922824130447017,0.412190559037372,0.0362157852837298,0.0661213958165571,0.0174293772923597,0.3472765503515685,0.44869674425607,0.0193148488112453,1.0,0.7158987329233281,0.3574547742789933,0.3166264007244441,0.9505817241355686,0.0119837555257806,0.3972703369933164,0.0167130619062157,0.0265388823119662,0.8556804913826834,0.0181055276248427,0.0353763020450191,0.0778701602911932,0.0841173820100242,0.0045344860777466,0.2040193825365905,0.4879370241660865,0.0,CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)O,2,2.496078044,CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)O
479,0.5959632548483593,0.9575285413507624,0.0213147528652586,0.2390031353967059,0.477017602011299,0.0126340903972739,0.1358649186937395,0.0307391089374434,0.3490669180579666,0.377597790947818,0.0536292376354739,1.0,0.7301797499890863,0.3572384062055033,0.2550620364491007,0.8452848376780188,0.0103975555350192,0.5031153463885314,0.0308651065893212,0.0500623355591832,0.7342240288868367,0.0858393733061157,0.043773017766734,0.1080080167514846,0.0140064392381388,0.1246419838101422,0.2040105833183077,0.4883120740010147,0.183838608440593,OC(Cc1ccccc1Cl)(Cn1nc[nH]c1=S)C1(Cl)CC1,3,1.744503706,OC(Cc1ccccc1Cl)(Cn1nc[nH]c1=S)C1(Cl)CC1
8630,0.5740474827307989,0.7516210257701551,0.0049367564678635,0.285462543138587,0.5099865158381891,0.011719501361781,0.066027574645588,0.0138657597339222,0.3526820610231023,0.3429953225270635,0.0184810815636996,1.0,0.5419822689631799,0.3568937953562426,0.2432647123669425,0.94829322835009,0.0,0.3750942019216814,0.0044790862233077,0.0754854535284803,0.8535881377921929,0.0411953956780074,0.0198281740053058,0.3704602741123936,0.1014178258656448,0.0252880485976612,0.2040017879835831,0.488221148323453,0.0575708493094821,COc1ccc2c(c1)CCN(c1ccccc1)C2c1ccc(Cl)cc1,2,2.543895533,COc1ccc2c(c1)CCN(c1ccccc1)C2c1ccc(Cl)cc1
2052,0.6090240026960132,0.739757234338026,0.0304044023040836,0.118452876690851,0.4723157366269044,0.0118621935246749,0.1356451871856915,0.0439309660745685,0.3491437124404383,0.3434279021297811,0.0368656455953057,1.0,0.6740166777938311,0.3586794002777985,0.2018142363761062,0.8493946532558819,0.0,0.5155580936869821,0.0366731919326161,0.139830129671137,0.8556522899746063,0.0176865462444915,0.0534049830522856,0.0920065395685052,0.0105601190229257,0.0150922418535583,0.174501698948343,0.488020595218755,0.3658204244493307,CCN(C(=O)CCCSc1nnnn1C)c1ccccn1,1,2.78731167,CCN(C(=O)CCCSc1nnnn1C)c1ccccn1
5734,0.5958663240454787,0.7306231818679321,0.018575189532651,0.2899121000051208,0.4219522646469292,0.0118621935246749,0.066024489683186,0.0286062884295937,0.3491403663512032,0.4115208656023092,0.0482058353433089,1.0,0.6315891815260067,0.3597175955226473,0.1659340844044578,0.9624082176187102,0.0,0.5204012181373296,0.0168531455972414,0.0814649915035646,0.8556566324478074,0.0161929921688284,0.032030419757726,0.0492528482705759,0.0048356959214902,0.0108827665865919,0.2040017836411791,0.4880203686014983,0.240932962628827,Cc1ccn(C(=O)NCCCCCCCl)n1,3,1.66676394,Cc1ccn(C(=O)NCCCCCCCl)n1
7652,0.5753527384553829,0.9379920796870684,0.0224034521665116,0.2289932869118915,0.5473372890859565,0.0353011962482369,0.2091796160202659,0.0544191194613033,0.3491159103738424,0.4255342550404542,0.0362203979819495,1.0,0.620172696864258,0.356418033144757,0.2222916396873603,0.9460169388976036,0.0055595223406923,0.4151120167207879,0.0203265027567751,0.2914819623721786,0.8565445479760213,0.0847893050265009,0.0459292737445496,0.3142204677486876,0.1288999514902183,0.0431445361627811,0.5908965446537678,0.4879383902747711,0.1277559694447496,CO[C@]12C[C@@H](COC(=O)c3cncc(Br)c3)CN(C)[C@@H]1Cc1cn(C)c3cccc2c13,2,2.608558311,COC12CC(COC(=O)c3cncc(Br)c3)CN(C)C1Cc1cn(C)c3cccc2c13
12092,0.576965762772977,0.7395896404178736,0.0094182386824758,0.2928124060255817,0.3400692765580169,0.0,0.0660853564817648,6.257541731269304e-05,0.32536164147796,0.3510949531531354,9.134120781371808e-05,1.0,0.6504507444933588,0.357237348806728,0.4000687630886456,0.9498073544394172,0.0,0.5133640740161791,0.0085451051525655,0.0,0.7230973142520216,0.0161929921688284,0.0173763831733585,0.0912074114891395,0.0239506741958061,0.0052359735152472,0.2040105982519788,0.5348788176259711,0.1080508706588909,N#Cc1ccc(Cl)c(Cl)c1,2,2.422650438,N#Cc1ccc(Cl)c(Cl)c1
9690,0.4415723092341066,0.7073261195602839,0.0135157069617371,0.1183083612494693,0.3928585819408041,0.0237243870493498,0.1356843257295701,0.0220354365680239,0.3468281023823062,0.3140626059060459,0.0584224106444807,1.0,0.5811395614472971,0.3614680817213709,0.1628280022223987,0.8492639656419071,0.0,0.5364047604237725,0.0304376717372173,0.1109140108840497,0.8558086716106078,0.0,0.0241242332906804,0.0374105059098371,0.0016118986404967,0.0,0.1745105787294075,0.4879715281733707,0.0,CC(=O)SCCCCCCSC(C)=O,2,2.667501131,CC(=O)SCCCCCCSC(C)=O
618,0.4413982826346936,0.7133371109262437,0.0067578534808685,0.3184014488842647,0.4249563039930407,0.0118621935246749,0.0112198689970209,0.0059087712177403,0.3491634265176125,0.3172685469559282,0.0190403006249754,1.0,0.4585317409137727,0.3572154555938001,0.2276556869592822,0.9498864715881128,0.0,0.5225763218043199,0.0061313553995079,0.0561790697707233,0.8556374559984924,0.0126890169052664,0.0058904513045487,0.1625212570608742,0.017271424783737,0.0139625960406593,0.0348050491423135,0.4880211628495512,0.0,O=C(Cc1ccccc1)Cc1ccccc1,2,1.778721663,O=C(Cc1ccccc1)Cc1ccccc1
4510,0.5815818777948765,0.7554676157452128,0.0318771155406876,0.3101221880369905,0.4489558827556916,0.0359051807737709,0.01115808616672,0.0285516779305323,0.3472304018203348,0.4360932553629825,0.0292568759261472,1.0,0.6646378942208916,0.3570477203027256,0.2315063497102941,0.9490620507109064,0.0107501891116248,0.524374911013388,0.0289218943625293,0.0817094840792222,0.9952013959816524,0.056327991376041,0.0373351473376242,0.1432681668195249,0.0768312661215753,0.0215298409704868,0.0349611292330327,0.485286203238049,0.1469077712779646,CCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O,2,2.267763465,CCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O
6344,0.4396146740148834,0.7042398619031123,0.016017735901344,0.2820307214706589,0.3323938275555202,0.0252681807945478,0.0068188645629599,0.0232360061678245,0.3524253799185593,0.2875887732264957,0.0666872473541497,1.0,0.4668856631917988,0.3611653557379902,0.0918327985214246,0.9691792629157232,0.0060587090966886,0.6920286104100117,0.0145327849715342,0.0,0.7113912096190351,0.0,0.0113680576076924,0.034874270678358,,0.0,0.0347451737561951,0.488259015238224,0.0,CCCCCCC(O)CO,2,1.72554589,CCCCCCC(O)CO
7159,0.4416581929990355,0.7400388538757754,0.0208238484530572,0.3394893332672439,0.5720204651181648,0.0471633897729119,0.0120280189165723,0.011754967018168,0.3489066109359074,0.3779829738680627,9.134120781371808e-05,1.0,0.4948661707924425,0.3568517146789487,0.2798389582096007,0.9480396078064836,0.0,0.4109130954655826,0.0188933388408972,0.0973549953177641,0.8558962974366436,0.0399682450307727,0.0256438430313755,0.4904076683528819,0.1254351944860023,0.0321005403516458,0.0348212928005299,0.4879715071969746,0.0,O=C(c1ccc(Oc2ccccc2)cc1)c1ccc(C(=O)c2ccc(Oc3ccccc3)cc2)cc1,2,2.128513736,O=C(c1ccc(Oc2ccccc2)cc1)c1ccc(C(=O)c2ccc(Oc3ccccc3)cc2)cc1
1371,0.5771388275874167,0.5246268409682583,0.0188364773649517,0.1202280998181184,0.2904098105702824,0.0,0.1356891263667508,6.257541731269304e-05,0.3250766026174094,0.331936497253833,9.134120781371808e-05,1.0,0.7489421799257624,0.3607655050944908,0.4157423208191126,0.848826961717395,0.0,0.5307518191943797,0.0352651712433325,0.0,0.7232330154957664,0.0,0.0240657879523545,,,0.0,0.1745106167513691,0.5348320823444724,0.2664103270870908,N#CSC=CSC#N,1,3.266433303,N#CSC=CSC#N
5264,0.4413995051686636,0.7311848199913841,0.0067578534808685,0.3420758812579228,0.4367830045388777,0.0118621935246749,0.0118758234222978,0.0059087712177403,0.3473605665667651,0.3241011120355564,0.0103079165089854,1.0,0.4560182498732438,0.3565773138892168,0.2386544246983243,0.94677193948885,0.0,0.5257728332785323,0.0061313553995079,0.0,0.8556388658410947,0.0145902112202397,0.0056336982944495,0.194338353031287,0.0256924896526316,0.0130272794573251,0.0348050668028948,0.4880211369454312,0.0,CC(=O)/C=C/c1ccc(-c2ccccc2)cc1,2,1.999,CC(=O)C=Cc1ccc(-c2ccccc2)cc1
8047,0.4394280456129804,0.756304350327774,0.008008867950672,0.2870183280063667,0.3875784789349067,0.0126340903972739,0.0113016414482685,0.0052246875684245,0.3524312514037907,0.3313319751964443,0.0584224106444807,1.0,0.4462732763673919,0.35696097780374,0.146942076816132,0.948604058955272,0.0,0.6041715814649669,0.0072663924857671,0.0,0.7122297012274581,0.0128886858791925,0.0058831202111295,0.0845762194576071,0.0823457121221682,0.0052359735152472,0.0347353956305421,0.4883122079969751,0.0,CC(C)c1cccc(C(C)C)c1O,1,2.552120441,CC(C)c1cccc(C(C)C)c1O
1407,0.9965239448325623,0.9380217086080368,0.0104119242265286,0.2565267385284994,0.5318483877397802,0.056168752374829,0.066027903593465,0.0123403846090867,0.349077178795492,0.4769930873472381,0.049603759645097,1.0,0.6142422443413198,0.3564844189856924,0.2325743250709287,0.9463170725331648,0.0341734243792315,0.4159427187496535,0.0094466694204486,0.0,0.9966186341991142,0.147878055512343,0.0350169882214298,0.2410912246368188,0.1166802657181378,0.1619613290920652,0.2040017900643254,0.4131882831812826,0.0,Cc1c(COC(=O)C2C(C=C(Cl)C(F)(F)F)C2(C)C)cccc1-c1ccccc1,1,3.889814482,Cc1c(COC(=O)C2C(C=C(Cl)C(F)(F)F)C2(C)C)cccc1-c1ccccc1
8261,0.5749443897596465,0.7730909085465031,0.027668797878026,0.2854734006380777,0.4975892820383273,0.0371303743192227,0.0662546772166818,0.0223830236757215,0.3472604905920995,0.4382342022850511,9.134120781371808e-05,1.0,0.7485157086941006,0.3570465859376311,0.4274966335587659,0.9485668201969458,0.0173012652871972,0.5742723317119791,0.0251037158097016,0.0,0.8556601296060219,0.0329767139055129,0.0591141606622935,0.0955754648633243,0.2784922226076589,0.0086368380735572,0.2040457853637834,0.4879406705714647,0.0528296432651148,O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1/C(O)=N/c1cccc(Cl)c1Cl,2,2.281980719,O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(O)=Nc1cccc(Cl)c1Cl
5884,0.5764450021764265,0.9400793391974316,0.0577248164057087,0.0313332994021415,0.5234330491711876,0.0797094137052683,0.1359124709921514,0.0523410678904329,0.346747348106495,0.4356798989380392,0.0085801761209257,1.0,0.7401745145539428,0.3570713494578436,0.2316253360342606,0.8464656693361737,0.0275706178059744,0.392969329022135,0.0553833444083259,0.0,0.8567297189604273,0.0220989586662641,0.0762165040059622,0.1266164150334967,0.0730044397322402,0.0091875655461438,0.1745499611898641,0.4878707560601214,0.180734513519521,COC(=O)c1ccccc1CS(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1,3,1.738154554,COC(=O)c1ccccc1CS(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1
3733,0.5815751996248155,0.7308085715695197,0.0238365763376155,0.2989172389832484,0.3725370403976996,0.024042987249096,0.0660252445629682,0.0103389676999318,0.3468504999114164,0.4241109813057109,9.134120781371808e-05,1.0,0.7694681945163824,0.3572480151605686,0.3295806462814508,0.9500451777680052,0.0100903648996837,0.524380422176315,0.0216267667606544,0.0774165134533735,0.9952009490158872,0.0084593446035109,0.0293722688064268,0.0912074114891395,0.0190096627068851,0.0060459814369954,0.2040017835253211,0.4852873738678067,0.1049085949488257,O=C(Cl)c1ccc([N+](=O)[O-])cc1,3,1.520310379,O=C(Cl)c1ccc([N+](=O)[O-])cc1
8705,0.4401934875663402,0.5095735160954057,0.0153170094419921,0.3216230638833419,0.312211514660581,0.0360730931208359,0.0039568427470487,0.0386186782718051,0.3524254269887923,0.2919504451610534,0.0103079165089854,1.0,0.5163176436732908,0.3637410137709002,0.0997079133264545,0.9816241213051454,0.0,0.4941381693263964,0.0138970205276485,0.0289035036829259,0.8534046607350962,0.0,0.0185466813528966,,,0.0,0.0347683646754455,0.48818905487358,0.0,CCOCCOCCO,3,1.334230471,CCOCCOCCO
6845,0.5769656485995684,0.7043384484649607,0.0130723094281359,0.2976485538115742,0.2677615743295912,0.011719501361781,0.0054520982391038,0.0129117818656008,0.3253480905052472,0.341600750099541,0.0295314241124171,1.0,0.5811395614472971,0.3620656426457781,0.1366835041471545,0.9743164064004144,0.0,0.5032617822100534,0.0118604191735062,0.0289035036829259,0.8533586503578123,0.0,0.0118998634997557,0.0182557251738753,,0.0,0.0347525696332539,0.4882404151518497,0.1510350200720772,CCOC(C)C#N,2,1.539852216,CCOC(C)C#N
10591,0.5760730125412923,0.7283895450772697,0.0200676973020051,0.1179682221256442,0.3669948757088218,0.0238309007783555,0.1356641975232979,0.0307513310513331,0.3490088923050617,0.4817397506282436,0.0282712311306783,1.0,0.6783024263358232,0.361543175600297,0.1533696660907154,0.8490294971423741,0.006048062309157,0.5404789459961017,0.0272947684129235,0.0537990565294276,0.8568390446049277,0.0,0.0309400867052468,,0.0190096627068851,0.0,0.1745026049892901,0.4876759254659609,0.198003567553063,CNC(=O)O/N=C(\C)C(C)SC,1,3.095,CNC(=O)ON=C(C)C(C)SC
1856,0.5736027452218473,0.7641190202559766,0.0195292860112037,0.2942988491336268,0.4846870594531258,0.0244962839219488,0.0660694758771611,0.0112589689847476,0.3473367696337842,0.4275588184882258,9.134120781371808e-05,1.0,0.6485783628732674,0.3559540827012717,0.3130602055959227,0.9436217129636296,0.0059250464290919,0.575356898361348,0.0177187909699897,0.0471268450854866,0.8556596683388177,0.0343041775460682,0.0301542663647989,0.2662939824802722,0.153959284848459,0.0160189430104264,0.2040105798318351,0.4879528047415576,0.0591995460878178,O=C(O)c1ccccc1Nc1c(Cl)cc(Cl)c2ccccc12,3,1.591962399,O=C(O)c1ccccc1Nc1c(Cl)cc(Cl)c2ccccc12
813,0.5769659002732468,0.7373459893450922,0.0094182386824758,0.2879238934623886,0.4151699800457538,0.0,0.0114432419035692,6.257541731269304e-05,0.3253676419146691,0.333341985026497,0.0088237253238037,1.0,0.4624442244690809,0.3569750218818928,0.2588306382679943,0.9487376892259162,0.0,0.5051424773767397,0.0085451051525655,0.0,0.7230451251087868,0.0103605389184842,0.0058024466181763,0.1744887175001466,0.0345428495674741,0.0139625960406593,0.0177824204862752,0.5348787718344132,0.0728135221906983,N#CC(c1ccccc1)c1ccccc1,2,1.697845548,N#CC(c1ccccc1)c1ccccc1
1462,0.581576657784147,0.7643127002711634,0.0370474474950018,0.307520626805926,0.5081652037410919,0.0476055775685515,0.0118952244953426,0.0160477848566386,0.3472660503303462,0.438658151126752,0.038731355634728,1.0,0.6000204747517385,0.3565784290896525,0.2422060849500526,0.9467550665997992,0.0048868076169572,0.3692749065964256,0.0336129020671323,0.1290694708814785,0.9952017515345828,0.0575291841482391,0.0368941541104787,0.307433674622349,0.1504139041854488,0.0243984610822778,0.0349622178942521,0.4852852782000134,0.0506492389444285,CCCCc1oc2ccc([N+](=O)[O-])cc2c1C(=O)c1ccc(O)cc1,2,2.0911534240000003,CCCCc1oc2ccc([N+](=O)[O-])cc2c1C(=O)c1ccc(O)cc1
9763,0.5738650350769674,0.9351976497090232,0.0198262040024545,0.2623264987846876,0.4838049196730115,0.0,0.0075421117464508,0.0321257774655314,0.3524254231292245,0.2538341409769171,0.1351432204370336,1.0,0.4333537501633812,0.360765202999576,0.0878437626935846,0.9672790563681948,0.0,0.6548883303635583,0.0179881826835006,0.0814948914008186,0.5725844050865717,0.0,0.0189884629578814,0.0848516864718965,0.0018133859705588,0.0,0.0174760867951965,0.5356428315309515,0.1554011114620239,CCCCC(CC)CNCC(C)(N)CNCC(CC)CCCC,2,2.612255232,CCCCC(CC)CNCC(C)(N)CNCC(CC)CCCC
13209,0.5742415491796844,0.7438359689832246,0.0197351491518042,0.1176936453965177,0.4666057386657289,0.0354438884111308,0.1356454464881195,0.0539339821473775,0.3488881774836634,0.4240349580197438,0.056877546787736,1.0,0.6338094882848209,0.3598941839752888,0.1695541501782075,0.8493258970499346,0.0,0.4137882564495728,0.0269930496937914,0.0286317194552897,0.8565806778439601,0.0413724780456274,0.0397145753511942,0.1160840294945116,0.0387730376799495,0.0540291026866828,0.1745016990229861,0.487912770329761,0.1381180315616167,CCOC(=O)/C=C1\SC(N2CCCCC2)C(=O)N1CC,2,1.962,CCOC(=O)C=C1SC(N2CCCCC2)C(=O)N1CC
3057,0.5758730942991923,0.9378690880175746,0.0175142025772481,0.015735172904258,0.444549108163317,0.0223844605761725,0.1437062340198813,0.0229882405211857,0.3515870570840878,0.3862039407467462,0.0677899196850908,0.8896721253617561,0.716019934388186,0.3593227414852662,0.1906284175277744,0.8235002106585737,0.0056513233957859,0.5281573602022719,0.0400280167382051,0.0996113848614609,0.8536225661493998,0.0161929921688284,0.0464391551215356,0.0318892170165285,0.0268837228162149,0.0031415841091483,0.1749161547905935,0.4882728625483784,0.1399226294725234,CCOP(=S)(OC(C)C)Sc1nc(C)cc(C)n1,1,3.653769926,CCOP(=S)(OC(C)C)Sc1nc(C)cc(C)n1
9720,0.5741384073590361,0.9586545283776298,0.0246085631148676,0.2379322743184871,0.5037809217421831,0.0487071835181099,0.0114480637946974,0.0613948369233159,0.3524440089505586,0.3834571683689562,0.0816410579333511,1.0,0.5516769465280194,0.3568826966136305,0.1658928229598053,0.9482080941009884,0.0109343638668953,0.3762481097820283,0.0223271852157827,0.0744596027225167,0.8538093974482961,0.0622424901552056,0.0317915412586155,0.2213232281832713,0.0847804887339965,0.0282200474071856,0.0347783663866865,0.488169328721904,0.0562490748731028,COc1ccc2c(c1OC)C13CCN(C)C(C2)C1(O)CCC(O)C3,1,2.992802369,COc1ccc2c(c1OC)C13CCN(C)C(C2)C1(O)CCC(O)C3
2934,0.6057667845061363,0.7153875911428845,0.0110691027138304,0.3511915384003408,0.3714086964591101,0.0,0.0109572301734132,0.0193747825076058,0.3529465173213008,0.3184190032984794,0.0103079165089854,1.0,0.5409805659698111,0.3572089833641602,0.1707010477021986,0.9499004050924228,0.0,0.5182507360597906,0.010042923079686,0.0616637058756298,0.742853997666688,0.0125062767852494,0.01974741191578,0.0659836393778577,0.0072535438822354,0.0060459814369954,0.0193486479900819,0.5239096125814855,0.3097569676975383,Cc1cccc(N=NN(C)C)c1,1,2.735662762,Cc1cccc(N=NN(C)C)c1
12875,0.5741374819458331,0.7395125099571938,0.0049367564678635,0.2716589631049981,0.4031948450902792,0.011719501361781,0.0109517248027986,0.0315426080321279,0.3544257042698066,0.3078272246665313,0.0282301094585504,1.0,0.5163128600218585,0.3572436214280882,0.1622586726033041,0.9500268141567062,0.0,0.5020928378969669,0.0044790862233077,0.0550633054280542,0.8533592082480337,0.020597102299143,0.0137265596561725,0.1040811203389783,0.0345428495674741,0.0136043388509295,0.0347525803296535,0.4882403661030939,0.0938833501532631,CC1C(c2ccccc2)OCCN1C,1,2.623644543,CC1C(c2ccccc2)OCCN1C
1332,0.4428665098173854,0.959164214564228,0.0423484233654664,0.2360457714158273,0.5734464359495713,0.0835218672195356,0.0660258373672608,0.052932484610884,0.3488290476866191,0.4095787470131641,0.1237527452134492,1.0,0.5597018123509394,0.357579381057006,0.1829152319112085,0.9515940170423826,0.0465162688152582,0.4196175943211496,0.0384224421256801,0.1788598616642356,0.8570930799084847,0.1049502958620455,0.0484707872864711,0.3127202714201423,0.2075537705064263,0.0749644561947271,0.2040017920269479,0.4878635274578456,0.0,CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3C(Cl)CC4=CC(=O)C=CC4(C)C3C(O)CC21C,2,2.161422183,CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3C(Cl)CC4=CC(=O)C=CC4(C)C3C(O)CC21C
1536,0.5736093999297787,0.7420625730516145,0.0219323422870603,0.2981324906691091,0.4678983093169752,0.0354438884111308,0.0660274062612893,0.0185590489769328,0.348888281729697,0.4125863430533796,9.134120781371808e-05,1.0,0.6576440327320513,0.3570100449834416,0.2989765986718518,0.9487860781099272,0.0,0.3941975291696061,0.0198990679046712,0.0706502983327036,0.8558520441947884,0.0379095417411493,0.031233741730346,0.2377515285845141,0.0903420413050468,0.0152089350886782,0.2040017862402925,0.4879711644199778,0.0636067583277695,O=C1COc2cc(C(=O)c3ccc(Cl)cc3)ccc2N1,2,1.914874837,O=C1COc2cc(C(=O)c3ccc(Cl)cc3)ccc2N1
13101,0.5959616361675473,0.936825069834233,0.0283220174587778,0.2666031968483561,0.4957397745107865,0.0460870040075247,0.0115244802040459,0.0417029430214304,0.3527079255309196,0.3985326079525499,0.0272950146459084,1.0,0.6491662968153997,0.3567641486101857,0.2210386588221287,0.9476568894996474,0.0057442031551818,0.3764213795696209,0.0256963775794256,0.0546670597081945,0.8558267518969136,0.0697774588230671,0.047530718156638,0.1585906661538335,0.0336417009830163,0.035420048746175,0.0348185638515114,0.4879857141961444,0.1686317239463148,COC[C@H]1CO[C@@](Cn2cncn2)(c2cc3ccccc3o2)O1,2,2.498763914,COCC1COC(Cn2cncn2)(c2cc3ccccc3o2)O1
6725,0.5771442689600235,0.9352283120797438,0.0188364773649517,0.2507446833978703,0.2707471917108931,0.0,0.0662872929442647,0.0044430982647753,0.3253208432707579,0.4158645355687017,0.0064855813891199,1.0,0.6066022298048526,0.3619439876204329,0.5265072057873073,0.9736465756765016,0.0043012248624508,0.5177980716245205,0.017090210305131,0.0,0.7234196790433451,0.0,0.0223000066148391,,,0.0,0.2040149782263335,0.5348323076823431,0.3000242953779578,N#CC(Cl)(Cl)C#N,1,3.0162391910000004,N#CC(Cl)(Cl)C#N
35,0.5761627346319311,0.7491604356010092,0.0413903679803638,0.2288775100105128,0.4380461876685071,0.0369876821563288,0.2091795217232673,0.0390614565145486,0.3488935859418767,0.4621509969723189,0.0367694943544893,1.0,0.757281917293105,0.3601081406496543,0.2329352598845711,0.9629238061887734,0.0294647487228236,0.5023242456106474,0.0375532048634183,0.0551992202038943,0.8558996389163034,0.0440459284177559,0.0499548550652467,0.0914821786093379,0.0752348684251875,0.0228780871456584,0.5908965428565356,0.4879707569218452,0.1547844729222776,O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1Br,3,1.56300053,O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1Br
5495,0.5743454489437647,0.9391769810421872,0.0173320928759476,0.2584516556139423,0.5612396887685154,0.0244962839219488,0.0660277596658445,0.055199419458478,0.3490587145812518,0.3600725456220913,0.0447699055666244,1.0,0.5530093480217788,0.3569001598839218,0.2045143982050224,0.948346276101234,0.0109343638668953,0.490476546084722,0.0157252922900091,0.1408999454600308,0.8556572458259148,0.0344552579551049,0.0317043005458017,0.2790258996018449,0.0275558817636533,0.0321758804130962,0.2040017915119731,0.4880121362809375,0.0777646979232488,CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1,1,3.687336004,CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
1165,0.5763476910911758,0.9412043675451168,0.0357924741186484,0.0315779158797889,0.473817538149598,0.0442655252941374,0.1359127341004472,0.0391932433713765,0.3468981727320743,0.4293348290105114,0.0073150520623366,1.0,0.7214903942679681,0.3574733679328572,0.2269715905583334,0.8463991551859261,0.0099489743934044,0.3873327163110061,0.0354842765036547,0.0311036371654511,0.8550894862601779,0.0148467838686365,0.0522021590824216,0.0967953887400813,0.011514283189158,0.0106088868825269,0.1745499587273813,0.4879591689991066,0.1818750619831277,COCCOc1cnc(NS(=O)(=O)c2ccccc2)nc1,2,1.999084215,COCCOc1cnc(NS(=O)(=O)c2ccccc2)nc1
12746,0.5885785946956943,0.9410158400607334,0.0376927492626536,0.0319092711516655,0.4895717317224141,0.044257889503558,0.135921094372698,0.0145434800792156,0.345655272353702,0.4216691605420257,0.0379647779658519,1.0,0.7395733768252637,0.3572610460119785,0.2444273355028174,0.8463195836090586,0.015812355888072,0.4416929606840843,0.0372083834701244,0.1379958501891473,0.8566795072141644,0.0305315304979754,0.0497379374696779,0.1500154056582714,0.0863362129234376,0.0097704595929938,0.2040017898294252,0.487932670934458,0.160709022300603,Cc1cc(C)[n+]([N-]C(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)c(C)c1,3,1.548752453,Cc1cc(C)[n+]([N-]C(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)c(C)c1
2027,0.5887513510171589,0.9363607913216434,0.041113244521863,0.263933749402468,0.4010117456290922,0.0,0.0071803756770334,0.0285479328767348,0.3491070655604127,0.3640901327570139,0.048388711874624,1.0,0.5675981276590575,0.3606997015979766,0.1423476069529327,0.9671731968046244,0.0,0.5330756517021086,0.0373017725974748,0.0530767693175824,0.7287156208995424,0.0418875411518122,0.0373177352798927,0.0157027214329445,0.0140064392381388,0.0269334731800733,0.0183807959258395,0.5302430592827109,0.5017407664474154,CC1=NN(C(=N)N=C(N)N)C(C)(C)C1,2,1.681104061,CC1=NN(C(=N)N=C(N)N)C(C)(C)C1
7318,0.5760201497374184,0.9391349996861836,0.0338130208436429,0.1140048009501095,0.4608915365492828,0.0379022711918217,0.1358735730146754,0.027598080768461,0.3544876208539971,0.4209490825634444,0.0082645062625279,1.0,0.7095123256807219,0.3571751499016333,0.2847761179732378,0.845032415384049,0.011474890346377,0.5958152007021742,0.0408218243206838,0.0213363342394311,0.7218985855251178,0.0614512821072753,0.0377339780175128,0.1520300465188849,0.0479096212827674,0.0291797493235505,0.1745125509381486,0.4882602934531691,0.1326600325064046,OC1=NC(c2ccc(O)cc2)(c2cccs2)C(O)=N1,3,1.563166127,OC1=NC(c2ccc(O)cc2)(c2cccs2)C(O)=N1
5489,0.4440361970687478,0.939848989624586,0.0251786456580692,0.0333537024450797,0.4279466515895684,0.0424399056824544,0.1358612848209526,0.0198531053407251,0.3457681117431592,0.5122430736112866,0.1050527135947942,1.0,0.544635094271138,0.3609926156835198,0.1172252135182379,0.8475004102984617,0.010321898159035,0.5831934646310342,0.0258544207180186,0.0,0.8554525435338771,0.0,0.0301551806828252,,,0.0,0.1745527670684984,0.4879404121637674,0.0,CCCCCCCCCCCCOS(=O)(=O)O,2,2.319008257,CCCCCCCCCCCCOS(=O)(=O)O
3489,0.5734009055668274,0.504191199226091,0.0206021496862566,0.3068359675411256,0.2363822512865371,0.0,0.0057602842938156,0.0132945681030514,0.3524214291955359,0.2025353126778876,0.0190403006249754,1.0,0.4771253656527126,0.3620260171445337,0.0685520676244147,0.9735183896736304,0.0,0.7472670370327225,0.0186921930281424,0.0,0.4281623605019212,0.0,0.0112581581557316,,,0.0,0.0174343674617518,0.5357255764115496,0.3531898708601989,NCCCCN,2,2.166367551,NCCCCN
12747,0.5740443392734151,0.7095001418942217,0.0049367564678635,0.2865335919836512,0.4606261212634774,0.011719501361781,0.0071764971560525,0.037204626506676,0.3526360638778251,0.2692486385283423,0.1434997288016574,1.0,0.4420937285224589,0.3609919058342418,0.0982216738170533,0.968367990395096,0.0,0.4967676818194976,0.0044790862233077,0.0572634389105794,0.8534770028980693,0.0161929921688284,0.0138965709096718,0.0573991920920556,0.0072535438822354,0.0066230408305998,0.0347526265383619,0.4882403162473686,0.0688756339773724,CCCCCCCCCCCCN1CC(C)OC(C)C1,2,1.908485019,CCCCCCCCCCCCN1CC(C)OC(C)C1
394,0.4403925473174079,0.9378645600371276,0.00730814149132,0.0157229626393751,0.4446351403363069,0.0223844605761725,0.1437067051646002,0.0188807106907614,0.3515993083919452,0.4102530786826873,0.037222682373261,0.8976271908848242,0.655769827324834,0.3574605678094167,0.2083113417409788,0.8235003582220032,0.0056513233957859,0.434748027696214,0.0398556060415581,0.0465838880923553,0.8537780338835934,0.0103605389184842,0.0395043930329872,0.0707674975696347,0.0048356959214902,0.0060459814369954,0.1749165844051783,0.4882730385393108,0.0,CCCSP(=S)(OCC)Oc1ccc(SC)cc1,1,3.335285541,CCCSP(=S)(OCC)Oc1ccc(SC)cc1
11815,0.5959147354782284,0.7594443067665997,0.0118173360517824,0.3014826590039212,0.3776174826319868,0.0,0.0091030530600014,0.0170739073068669,0.3526890081071935,0.3238757298657768,0.0379892600421372,1.0,0.5267123638910837,0.3588891512622735,0.1475265894118581,0.9583212822459928,0.0,0.4828395451750182,0.0107217901977335,0.0860024547050709,0.7348577846829366,0.0462135261611574,0.0201260403313063,0.0716843065406138,0.0345428495674741,0.0294608112246333,0.0187981804055887,0.5275936416447817,0.315696115084433,CNc1c2c(nn1C)CCCC2,2,1.950943458,CNc1c2c(nn1C)CCCC2
12453,0.4421833241340787,0.93786118497583,0.0140659949721886,0.024428703935838,0.3863509860374864,0.0336788742236962,0.1391529495282102,0.0197440351815832,0.3513661985560457,0.4579744642867023,0.0564706720529779,0.8704206959836238,0.6360266638204621,0.3608019284677317,0.1501999100457706,0.8417114103406885,0.0067472271147498,0.5400280041751131,0.0253731075232125,0.0311036371654511,0.8546249690370878,0.0063445084526332,0.0321071933039764,0.0392661070671372,,0.0222143542724669,0.1745780107060627,0.4881232509049125,0.0,COP(=O)(OC1CCCCC1)SC,1,2.970544449,COP(=O)(OC1CCCCC1)SC
573,0.6024076630586046,0.7646519223261357,0.0481442625546823,0.2980385140285699,0.5989234944354491,0.0597974801701858,0.0660278848583056,0.0315420227529376,0.348888820570027,0.4160776808096643,9.134120781371808e-05,1.0,0.6439764740869623,0.35589166344285,0.2698896826684896,0.9434215670810692,0.0058633814946676,0.3776058128128631,0.0436809683734128,0.094755905445375,0.8558836798123844,0.056857772201438,0.0636734931395254,0.4829606071451564,0.2809734786801075,0.0274262066242551,0.2040017948807662,0.4879708780395213,0.1222922775474308,COc1ccc(C(=O)Nc2ccccc2)cc1N=Nc1c(O)c(C(=O)Nc2cc(Cl)ccc2OC)cc2ccccc12,2,2.324706471,COc1ccc(C(=O)Nc2ccccc2)cc1N=Nc1c(O)c(C(=O)Nc2cc(Cl)ccc2OC)cc2ccccc12
7397,0.5732581653095485,0.7462926549030062,0.0311249232961855,0.3352382337029705,0.4652885814624187,0.0471633897729119,0.0111765232760252,0.0122564220680477,0.3472664104412293,0.4686324838125195,0.0103079165089854,1.0,0.6111633990751194,0.3572164828613008,0.2477644149247054,0.9498537994122772,0.011973108738249,0.4481680992317831,0.0282394353549684,0.0,0.8569472440996216,0.021916218546247,0.0305647389313664,0.175497220969435,0.0806890550555168,0.012091962873991,0.0348579525233526,0.4878630737200553,0.0531976016404207,Cc1ccccc1OC(=O)c1ccccc1OC(N)=O,2,2.035464961,Cc1ccccc1OC(=O)c1ccccc1OC(N)=O
11513,0.4422617660934786,0.7107033488264283,0.0104119242265286,0.3312670940521247,0.3385720945021622,0.0235816948864559,0.0108965421485207,0.0066052466666998,0.3417851626158448,0.4766283218620499,0.0098403691026644,1.0,0.5424957256426494,0.3572750714409239,0.2218255417096594,0.950181196350598,0.0,0.4167576235419907,0.0094466694204486,0.0,0.855274354164159,0.0063445084526332,0.0121348640533178,0.0541568258966763,,0.0069812980203296,0.0348391519918545,0.487954447304991,0.0,O=COCc1ccccc1,2,1.98788961,O=COCc1ccccc1
6754,0.5956343193487788,0.7516950885971497,0.0228745620459629,0.3272446422592736,0.436652373781863,0.0118621935246749,0.0112464810088437,0.0163424173659227,0.3491346691492729,0.3961836333629389,0.0307410671113289,1.0,0.5910517285854273,0.3569683777911253,0.2046332608242718,0.9487243299454764,0.0,0.5602573918489524,0.0207539376088791,0.0497904852353766,0.8556472701120235,0.0323859843376568,0.0258669677229088,0.1037819240397343,0.0794975898013985,0.0157731669528805,0.0348051460103975,0.4880207290515715,0.2210627673096327,Cc1cc(C(=O)Nc2cccc(C)c2C)n[nH]1,2,1.816303811,Cc1cc(C(=O)Nc2cccc(C)c2C)n[nH]1
13327,0.5770470008646258,0.7647154109664847,0.0330727053187909,0.2804502408447414,0.4195644146119114,0.0,0.0078631979628679,0.0197940761120096,0.3489022676633385,0.477136838999722,0.0286976568648714,1.0,0.6912628455443109,0.3598667671978588,0.2243123739979363,0.9633827207567904,0.0055180482277191,0.4984911067680291,0.0300066449955999,0.0286317194552897,0.8558747945073397,0.0591309521469668,0.0393600423662078,0.0872403379533953,0.0628104440521866,0.0295649301473527,0.0348155493019672,0.4879707585477794,0.3457427521747436,O=c1[nH]c(=O)n(CC2CC2)c2nc[nH]c12,1,2.846,O=c1[nH]c(=O)n(CC2CC2)c2nc[nH]c12
13235,0.5736097341977897,0.762321017402808,0.0250361250222688,0.2633102679113978,0.4573941066325452,0.0355865805740247,0.0662978775266875,0.0226153593172111,0.3488775287119411,0.4107670819409896,0.0072276769817108,1.0,0.7490840611443501,0.3568912146826303,0.3658577982379552,0.9482068441543042,0.0221445243423197,0.5355773127187272,0.0227151092832384,0.048677497658882,0.8559986769815086,0.0251343803171769,0.0414112230586093,0.120640953884441,0.1748039219647202,0.0094468459953054,0.2040224617532287,0.4879710821861829,0.0658995077697393,O=C1C(Cl)=C(NC(=O)C(Cl)Cl)C(=O)c2ccccc21,3,1.435,O=C1C(Cl)=C(NC(=O)C(Cl)Cl)C(=O)c2ccccc21
11881,0.5750268475041691,0.9349871213540852,0.0993329242463231,0.1187144832200359,0.6397540960755095,0.1073889464317794,0.1356644542623508,0.1011619396289453,0.3468394140241896,0.4605035346160621,0.1220393449531226,1.0,0.6532224602876422,0.3566594550661269,0.1919230702544587,0.8490488255430643,0.0772109302395324,0.4297048273376743,0.0992115802517913,0.1877076575219605,0.8571733355076314,0.0403563246952364,0.1050493235879099,0.4862465756518395,0.2675857404585695,0.0276498401809351,0.1745026243591063,0.4878632216928286,0.1604437125692067,CSCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(N)=O,1,3.885308061,CSCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(N)=O
4173,0.5751686530896889,0.7393415197991771,0.0165442704724954,0.2890667499614483,0.3733088380825152,0.0118621935246749,0.0070387484430868,0.0236893753935675,0.3491158299541215,0.392063358483117,0.0498729030598057,1.0,0.5752187470863299,0.3607949154280522,0.1570496895357996,0.9677026636395952,0.0,0.5164392042285664,0.0150105062768269,0.0508766358350572,0.8556564031146736,0.0174717961865183,0.0190173240856641,,0.0737783374074686,0.0031415841091483,0.0348051318030509,0.4880207890125602,0.2066080440423852,CC1=NC(=O)C(C(C)C)=NC1C,2,2.265005979,CC1=NC(=O)C(C(C)C)=NC1C
3158,0.5761978684212343,0.936146655679714,0.0643361903442269,0.1140732391816483,0.560314014443453,0.0828564840759424,0.1358802019307583,0.0712489487091322,0.348882919140953,0.4664285275315197,0.057802518911642,1.0,0.7349802490346328,0.3586449973783095,0.2206404294933282,0.845108043382531,0.047025346935975,0.4446132937633692,0.0776027729387043,0.0487038047960944,0.8571759084452233,0.1007825399660174,0.0897435754748262,0.0961437463180438,0.1991807321913666,0.0955818070392029,0.1745175867695828,0.4876904929196451,0.1845685230367926,CON=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C)CSC12)c1csc(N)n1,2,2.164847211,CON=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C)CSC12)c1csc(N)n1
654,0.5752087029833659,0.9423308668323408,0.046188562718977,0.0312132493333732,0.4923147806273227,0.0571850000171991,0.1359437952086044,0.0481740884849669,0.3467603273521056,0.4322623147792281,0.0162303127096417,1.0,0.7845200897378894,0.3586568285897231,0.2876807741510763,0.8449066045005863,0.0275497656649389,0.5341101979577532,0.0550600743521128,0.0308318529378149,0.8559453439706615,0.0551785495986752,0.0639173992145165,0.1203412418285922,0.1020647597103434,0.0516008731005074,0.1745521059305995,0.4879209814378422,0.1677054683308449,CN1C(C(=O)Nc2ccc(O)cn2)C(=O)c2sccc2S1(=O)=O,0,4.071121941,CN1C(C(=O)Nc2ccc(O)cn2)C(=O)c2sccc2S1(=O)=O
11898,0.5749815534466876,0.7711754149641938,0.010206061085928,0.2856577855970691,0.404153370285239,0.0,0.066176793986232,0.0101390340728975,0.3542513185907464,0.4010175633552821,9.134120781371808e-05,1.0,0.6819447711684015,0.3573460703967579,0.4724190659973014,0.9501743088170232,0.0,0.5226360947503932,0.0092598911657477,0.0542193706370654,0.716063688737678,0.0260880415912947,0.0369308081483341,0.0460968860378987,0.1323839235092896,0.0070284534205072,0.2040281923916537,0.5353625717623772,0.1815822119876556,Clc1c(Cl)c(Cl)c2nccnc2c1Cl,3,1.62184137,Clc1c(Cl)c(Cl)c2nccnc2c1Cl
11775,0.5741568214072934,0.9378603258624536,0.0257606049209208,0.0157231105272683,0.4505309199974756,0.0578283489873034,0.1437062107062129,0.0501231199635881,0.3489073440608733,0.4661842707260996,0.0307410671113289,0.8852768528295532,0.7280392738865445,0.3637456218055218,0.1764502829894921,0.8235004929668274,0.0175627671996106,0.42864411544873,0.0475099225947809,0.0308318529378149,0.8566446912343478,0.0,0.0575912883497923,0.0285384684184592,0.0072535438822354,0.0,0.1749161556840087,0.4879063702759916,0.0683504586208113,CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC,0,4.026335531,CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC
9298,0.5759172158518957,0.7434878889559036,0.0261208654169718,0.3140327511531858,0.4032792016895149,0.0244962839219488,0.0107284369967756,0.0213354276403325,0.3473637575106993,0.3961574548903854,0.0190403006249754,1.0,0.6429852358592677,0.3573645612059243,0.2296293852686722,0.9508232651011632,0.0059250464290919,0.5520930291580524,0.0236992870099315,0.0280895348853616,0.855654366304334,0.0357385727290172,0.0249980004387599,0.1150650457147121,0.0336417009830163,0.0173725682692851,0.0348385712284761,0.4879528392866035,0.1845677348405272,O=C(O)CCc1nc2ccccc2[nH]1,2,2.0487661580000003,O=C(O)CCc1nc2ccccc2[nH]1
6662,0.5761583505955843,0.743984821282173,0.0070547714721193,0.2864851896248398,0.5016276633124149,0.0,0.0119652220299389,0.0097176174564247,0.6191980468663832,0.3360983405889752,0.0090066018551187,1.0,0.4760734024146611,0.3566062707725254,0.2527645334663749,0.9469194487710552,0.0,0.4789186984151271,0.0064007471130187,0.0542193706370654,0.7158427545731318,0.0272792281255062,0.0140324797622806,0.3156459715255405,0.0556857392195269,0.0248453626272512,0.0177030903997259,0.5351793113522053,0.110056406352868,c1ccc(-c2ccc(C(c3ccccc3)n3ccnc3)cc2)cc1,2,2.326677386,c1ccc(-c2ccc(C(c3ccccc3)n3ccnc3)cc2)cc1
4528,0.3455331894571198,0.9389895845724218,0.0,0.2428628192887489,0.4325736221239215,0.0,0.0662539795262935,0.0104254209564919,0.3542982377251322,0.351450653386044,0.0246924452136908,1.0,0.5999106173045115,0.3586970834642137,0.3989264119085925,0.9563653772774312,0.0048380331943269,0.6540778186418991,0.0,0.1193323167965514,0.6047261471305946,0.1139445067875674,0.0354172299899995,0.0501367238684619,0.2098470717991079,0.0973101132784953,0.2040457651338663,0.7879030740532253,0.0,ClC1=C(Cl)C2(Cl)C(Cl)=C(Cl)C3C1C(Cl)CC32,3,1.529997385,ClC1=C(Cl)C2(Cl)C(Cl)=C(Cl)C3C1C(Cl)CC32
5197,0.4408157864683037,0.7108914528136415,0.00730814149132,0.2991078446629954,0.3852231721024978,0.023439002723562,0.0111544489685659,0.0207954452883005,0.352465869471077,0.3342936466853888,0.0093728216963434,1.0,0.5055086404785324,0.3570789197848892,0.1794735031880835,0.9492250037972229,0.0,0.5086777570478157,0.0066306280418814,0.0622072743309023,0.8539669925095248,0.0063445084526332,0.0124190452424695,0.0786103639653104,0.0048356959214902,0.0069812980203296,0.0347880715897348,0.4881817905914887,0.0,COC(/C=C/c1ccccc1)OC,2,1.683,COC(C=Cc1ccccc1)OC
307,0.5747140512490823,0.7147999002986691,0.0191690255151527,0.2981261963994324,0.5118757596446223,0.0353011962482369,0.0660275570136166,0.0178138843021044,0.3491441628734698,0.4565350503842298,0.0193148488112453,1.0,0.6036786589314267,0.3570366393923542,0.2555400951734984,0.9489514608616856,0.0059250464290919,0.3932384114796462,0.0173919290242632,0.100530920140328,0.856544233403073,0.0292113241563668,0.031793128886042,0.2603765757110905,0.0392764237184843,0.0174996530675205,0.2040017885190834,0.4879379066525018,0.0481612167805665,O=C(COc1ccc(Cc2ccc(Cl)cc2)cc1)OCc1cccnc1,2,2.134285744,O=C(COc1ccc(Cc2ccc(Cl)cc2)cc1)OCc1cccnc1
4974,0.1362804896798664,0.7110944592537171,0.0,0.313243316287702,0.4063198670395502,0.0,0.0102426741632397,6.257541731269304e-05,0.3417074336176125,0.2561221226212296,0.0686389859456524,1.0,0.374577300826533,0.3580695020275671,0.1312192054314442,0.9540718883824674,0.0,0.6042072230367543,0.0,0.0,0.5753078067920323,0.0,0.0,0.0966041875691825,0.0086357123918685,0.0,0.0025332901980468,0.7871311240664685,0.0,C=CC(=C)CC/C=C(\C)CCC=C(C)C,3,1.611419514,C=CC(=C)CCC=C(C)CCC=C(C)C
881,0.5800555099069993,0.7124924539002793,0.023302123953364,0.356019231933857,0.3397515581940608,0.0,0.0106871745370306,6.257541731269304e-05,0.3416228005845223,0.351147216349461,9.134120781371808e-05,1.0,0.7179401516282651,0.357428014527559,0.2921117038767249,0.9510186935911216,0.0,0.5919597116073851,0.0211418616763348,0.0,0.8587724955889291,0.0103605389184842,0.0240323458870147,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.034910328076287,0.4858676069508477,0.2359400491757122,O=Nc1ccc(N=O)cc1,2,2.125289862,O=Nc1ccc(N=O)cc1
10865,0.5887907585269463,0.7640650098204591,0.0057997980957659,0.2978897158058333,0.5506388900046835,0.0,0.0660684133860962,0.0676240390555446,0.352425380824807,0.3607002706295872,0.0409576424125007,1.0,0.5479554630001725,0.3564292234977688,0.1810515131919902,0.945991310002736,0.0,0.4574367124097477,0.005262118137246,0.233484335859519,0.7275214986401911,0.0590317672450299,0.0410196995700182,0.3025141173179743,0.0822515098093409,0.0260474721642298,0.2040105871194887,0.5302227875311544,0.172073546754589,CCN(CC)CCN(CCN(CC)CC)n1cc(-c2ccc(Cl)cc2)c2cc(Cl)ccc21,2,2.785063225,CCN(CC)CCN(CCN(CC)CC)n1cc(-c2ccc(Cl)cc2)c2cc(Cl)ccc21
4520,0.5741467020050386,0.9411978337249128,0.0215562461648092,0.0299797125840067,0.4479471822829707,0.0326887160952503,0.135963824452326,0.0324365853505344,0.3468052165869119,0.4005824633888774,0.0174954367682307,1.0,0.7796216455943253,0.357268287119334,0.2745117223315477,0.8451431001697362,0.0150983444708023,0.5057499657803678,0.0225678418131858,0.0589213878231765,0.8557281103936036,0.0347775244889254,0.0435356072551584,0.1294000009984133,0.0562755487149115,0.0224431383440504,0.2040106095068999,0.4879329034064626,0.0737314971382966,CN1C(=O)CCS(=O)(=O)C1c1ccc(Cl)c(Cl)c1,2,2.467623607,CN1C(=O)CCS(=O)(=O)C1c1ccc(Cl)c(Cl)c1
6819,0.595860316503211,0.7287099824078104,0.0198262040024545,0.2981894758329272,0.4829832563240421,0.0,0.0660273342241474,0.0580592069463963,0.3548182877556115,0.3475762462230578,0.0286976568648714,1.0,0.6069769252835547,0.3602053190326822,0.1906317084966137,0.9644305833413006,0.0,0.4762020437025253,0.0179881826835006,0.2244876532320467,0.7335354765780749,0.0270964880054891,0.0481211462407318,0.0709522814088393,0.0013188261604064,0.02842832904199,0.2040017869342115,0.5276060368181015,0.3618610069542132,Clc1cnn(CCCCN2CCN(c3ncccn3)CC2)c1,1,2.933400662,Clc1cnn(CCCCN2CCN(c3ncccn3)CC2)c1
4621,0.5740453292757108,0.9378625002664052,0.0221065341752607,0.0157054341661925,0.42366203805381,0.0461088476255224,0.1437061709584356,0.0497469487317971,0.3485115967942351,0.3930086500330675,0.0182375323608216,0.8928081644177399,0.7781152071672549,0.3618205428906902,0.2102224184459082,0.8234997249118846,0.0056513233957859,0.5261683220281653,0.0441946085738402,0.0622072743309023,0.8560087001504831,0.0265648722283537,0.050799214862701,0.0487920064683835,0.0209228410947199,0.0169593568709886,0.1749161528077,0.487964817205744,0.0851165434269228,COP(=S)(OC)SC(C)N1CC(=O)C(=O)C1,0,4.70407541,COP(=S)(OC)SC(C)N1CC(=O)C(=O)C1
8733,0.4400890721017845,0.708419528835533,0.00730814149132,0.0951857375589986,0.3665534693680611,0.023439002723562,0.1390932489106274,0.0222809018403106,0.3488664595464479,0.3600962913897963,0.0205244918101572,1.0,0.6975044420971118,0.3637458006033706,0.2534185252797841,0.8341010000190777,0.0,0.3967925155488808,0.0478583358775883,0.0944413632903825,0.8537609727637874,0.0,0.0373341322701401,0.0163284169869357,0.0048356959214902,0.0,0.1753685878696518,0.4881905163094437,0.0,CCOC(=S)SSC(=S)OCC,1,2.703312877,CCOC(=S)SSC(=S)OCC
343,0.5743173887435329,0.7544596724951842,0.0281517844771274,0.1188462688364143,0.5408041761864818,0.0471633897729119,0.1356458479897968,0.0570312491664085,0.3488795751428626,0.4637486832618182,0.0342298179266122,1.0,0.6448611203013422,0.3574064562729596,0.2157633614500432,0.849250096293498,0.006048062309157,0.4287649401427307,0.0346294067994468,0.1816987286870346,0.8566058573606442,0.0412487759098699,0.0534793520587187,0.2951766673472245,0.104054559611827,0.0286674371325674,0.1745017042327493,0.4879091078675199,0.1359629004790225,CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1S2,2,2.630962531,CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1S2
8453,0.6045751697469142,0.9417984425864144,0.0888893287673944,0.032019272457713,0.6081393143791555,0.0962715259327841,0.1359998289351266,0.0694800245228572,0.3449565746672926,0.4643119964938139,0.0217624737713825,1.0,0.7736842621797375,0.3559211866628032,0.3078928499189645,0.8461013239594205,0.0398476935827575,0.515653345686937,0.0896787054830192,0.0235634225427433,0.8556652106307863,0.083333436768755,0.1143137027539669,0.4171407777242087,0.1583425767589148,0.0311638601638182,0.1745704851879964,0.4878236837962109,0.1807842654794112,O=S(=O)(O)c1ccc2c(ccc3nn(-c4ccc(C=Cc5ccc(-n6cncn6)cc5S(=O)(=O)O)c(S(=O)(=O)O)c4)nc32)c1,3,1.815975032,O=S(=O)(O)c1ccc2c(ccc3nn(-c4ccc(C=Cc5ccc(-n6cncn6)cc5S(=O)(=O)O)c(S(=O)(=O)O)c4)nc32)c1
9226,0.5769658635630452,0.7518702862291272,0.0174271066331479,0.2287005388083384,0.3576267973748298,0.0126340903972739,0.2092161385413715,0.0052246875684245,0.3253597722357282,0.3733214191016287,9.134120781371808e-05,1.0,0.7486528021960762,0.3572273841149541,0.41980844568163,0.9493026326799072,0.0,0.5135096493828661,0.0158114976383326,0.0,0.7231014130959618,0.0181055276248427,0.0231823373933817,0.085247487372134,0.0512502846513989,0.0045344860777466,0.5909052744938599,0.4883121896475626,0.0982224572025357,N#Cc1cc(Br)c(O)c(Br)c1,1,3.090163963,N#Cc1cc(Br)c(O)c(Br)c1
7783,0.4422709219424616,0.7114820961867055,0.0104119242265286,0.3424880551802671,0.4629360563241064,0.0235816948864559,0.0114393926660844,0.0127756549743119,0.3491599733801064,0.4143548139162256,9.134120781371808e-05,1.0,0.4877382663668489,0.357077808114172,0.2372720057147391,0.9492157720992082,0.0,0.4186811591378458,0.0094466694204486,0.0265811120099755,0.8565208349518796,0.0126890169052664,0.0124875764699264,0.1512828659597824,0.0088235038151023,0.0139625960406593,0.0348393102831855,0.4879542535552097,0.0,O=C(/C=C/c1ccccc1)OC/C=C/c1ccccc1,2,1.7990000000000002,O=C(C=Cc1ccccc1)OCC=Cc1ccccc1
3565,0.4422741386804085,0.958750734715082,0.0227755893822126,0.2336064963183605,0.5592353532272532,0.0371303743192227,0.0109380476419114,0.0225914894434716,0.3472450416065623,0.4006499340320344,0.1753590977040846,1.0,0.4497614344806672,0.3576782596491703,0.137121464666508,0.9521524776644512,0.0112998879552949,0.5804376725500323,0.0206641403710421,0.0,0.8556599962874541,0.0846836401685053,0.0172662145469574,0.2402265239413924,0.0549293716364737,0.0435118134296321,0.0348402186310467,0.4879407167404047,0.0,CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1,2,2.115573427,CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1
222,0.6024076914489294,0.7167579457434918,0.0304044023040836,0.1184581563145925,0.4891398156443842,0.0235816948864559,0.135645348164614,0.0280335938510735,0.3491007801995251,0.3882534434909204,0.036855992719303,1.0,0.7405461583198125,0.3574603102727001,0.255707903927212,0.8493594044919134,0.0,0.4313557528437709,0.0366731919326161,0.0485116829857878,0.8556715787742581,0.0228668157037336,0.0518331778223865,0.1465372045870369,0.0432930187147654,0.0096735702991928,0.2040017896621362,0.4880097722645542,0.2171051595334893,CC(C)N=NC(=O)CSc1cc(Oc2ccc(Cl)cc2)ncn1,1,2.891885448,CC(C)N=NC(=O)CSc1cc(Oc2ccc(Cl)cc2)ncn1
6600,0.5740540545138264,0.7429805111663543,0.0190027514400522,0.2981304154621328,0.5203753606467646,0.047020697610018,0.0660275557138787,0.0519512653959314,0.3491226100051685,0.3871138781072888,9.134120781371808e-05,1.0,0.6105661954864532,0.3566329289555625,0.2237903639906632,0.9469871290762754,0.0,0.3761510475268678,0.0172410696646971,0.1058173515943765,0.8557003788133889,0.028648806663344,0.0383597125332413,0.307814722539721,0.0963777602925205,0.0212165161981425,0.2040017889705253,0.4879982340184158,0.0509149986463519,COc1ccc(C(=CC(=O)N2CCOCC2)c2ccc(Cl)cc2)cc1OC,2,1.914299519,COc1ccc(C(=CC(=O)N2CCOCC2)c2ccc(Cl)cc2)cc1OC
10505,0.5769655952101409,0.510699071598972,0.0130723094281359,0.3215307131761682,0.2904098105702824,0.011719501361781,0.0082086357348725,0.0134201716986649,0.3252531199965163,0.3102196174142059,0.0095658209163945,1.0,0.5833268073661662,0.3596989899940306,0.1620913307778863,0.9620184258698038,0.0,0.4985549123606344,0.0118604191735062,0.0,0.8532393169018389,0.0,0.0121241292649403,,,0.0,0.0347525385799016,0.4882404177044441,0.1332051635435453,C=CCOCCC#N,2,2.06,C=CCOCCC#N
5150,0.5742454032122557,0.7059458372026619,0.0185831073457511,0.3128305985175625,0.3724213663522452,0.0252681807945478,0.0039139584165746,0.0733468649491669,0.3524256200420466,0.2603630436229143,9.134120781371808e-05,1.0,0.5734579813760039,0.3637185118271964,0.107887967298992,0.9823782085298266,0.0,0.5395837576030957,0.0168603293762683,0.1717903167317382,0.7121782768119947,0.0103605389184842,0.0259665947043728,,,0.0108827665865919,0.0347445324592077,0.4882608548618897,0.2280869488214369,OCCN1CCN(CCO)CC1,2,1.551,OCCN1CCN(CCO)CC1
6900,0.5956539082605359,0.752038615093574,0.0162513113877946,0.1127278070702197,0.535245477126161,0.0,0.4200408515509017,0.0169869340902757,0.3548162838172716,0.3529572606737592,0.0240132426254404,1.0,0.647970249353852,0.357420937609415,0.3056423215092987,0.84513657599297,0.0,0.494492461027457,0.0339756829079937,0.1400539699609532,0.734580516252687,0.0600152792000026,0.0477761420587989,0.3101486392478955,0.0880953844433292,0.0416779238545965,0.9999563745561266,0.5276556741855727,0.1824120842953015,Ic1ccc(Nc2nnc(CCN3c4ccccc4Sc4ccccc43)s2)cc1,2,2.231637277,Ic1ccc(Nc2nnc(CCN3c4ccccc4Sc4ccccc43)s2)cc1
6818,0.4399807992129914,0.7337161708803003,0.011662938696332,0.2638164200379768,0.3525423525101934,0.0243535917590549,0.007536733611851,0.0247526921573888,0.3524247729316106,0.286195876656565,0.0499645747147606,1.0,0.4602303681497825,0.3604638243650042,0.0921169882914414,0.9657237474190502,0.0,0.4976305066299492,0.0105817065067078,0.0,0.8533584260113924,0.0,0.0121853112217467,0.0250966864414278,0.0345428495674741,0.0,0.0347571462173467,0.48821291097582,0.0,CC(C)C(OCCO)C(C)C,2,2.175433231,CC(C)C(OCCO)C(C)C
6458,0.5752494748790788,0.7301463332564524,0.0174231477265979,0.345764957810552,0.3397011527746409,0.0357957728587655,0.0096644159416386,0.0060968568336358,0.3473598246578392,0.4542770992686971,9.134120781371808e-05,1.0,0.6460458091367091,0.3583417594274703,0.2293563331356831,0.9555398543207856,0.0059250464290919,0.273872214347691,0.0158079057488191,0.0265388823119662,0.9952007123421066,0.0115556796277628,0.0182933017311669,0.0508803414741729,0.0145070877644708,0.0060459814369954,0.034838549115419,0.4879529703911346,0.131153908023408,C[n+]1cccc(C(=O)[O-])c1,3,1.262096548,C[n+]1cccc(C(=O)[O-])c1
10451,0.4423052614191318,0.7109932591960875,0.0104119242265286,0.3579578562498245,0.3708690543713454,0.0235816948864559,0.0111548207977977,0.013284044807376,0.3490385132339352,0.4135692228570016,9.134120781371808e-05,1.0,0.5255214080838099,0.3570778126207011,0.22026293573083,0.9492159139026758,0.0,0.4092409349231827,0.0094466694204486,0.0265811120099755,0.8565167045105537,0.0063445084526332,0.0118724203563484,0.0786103639653104,0.0048356959214902,0.0069812980203296,0.034840605221502,0.4879505065958209,0.0,COC(=O)/C=C/c1ccccc1,2,1.793,COC(=O)C=Cc1ccccc1
316,0.4423137974902897,0.7400340602446572,0.0215245749124091,0.1126442929357819,0.4471881999960558,0.0363584774466237,0.1358737883180735,0.0171051647851753,0.3472611336011992,0.406525202835677,0.0190403006249754,1.0,0.5991931950474877,0.3572225414995815,0.2625831679762939,0.8449925077017698,0.0117990747112911,0.5372074641492428,0.0296725992708464,0.0456750830688722,0.8558280849103796,0.0275041282447992,0.023956092279016,0.1552425575288472,0.0887901075809749,0.0309139385756456,0.1745125512771567,0.4879126607696211,0.0,CC(C(=O)O)c1ccc(C(=O)c2ccccc2)s1,1,3.1578189510000003,CC(C(=O)O)c1ccc(C(=O)c2ccccc2)s1
10796,0.5736160570326716,0.7399545226512486,0.0330449929729408,0.2632496589211726,0.4650350686629479,0.0482206709712987,0.008433479816395,0.029184250913497,0.3488781718650435,0.3563818031471564,0.0769038226553214,1.0,0.5680677022056647,0.3597813898396094,0.1570856814032858,0.9622804163173668,0.0060587090966886,0.5215982056702918,0.0299815017690055,0.1079578725763962,0.8559960085203415,0.0336647883553467,0.0300560517904081,0.1857378156140698,0.1299869373404936,0.0183259073033653,0.0348275560397032,0.4879710489016683,0.0619089731963236,CC1CC(C)C(=O)C(C(O)CC2CC(=O)NC(=O)C2)C1,0,5.148220011,CC1CC(C)C(=O)C(C(O)CC2CC(=O)NC(=O)C2)C1
13082,0.9965239448325623,0.9380217086080368,0.0104119242265286,0.2565267385284994,0.5318483877397802,0.056168752374829,0.066027903593465,0.0123403846090867,0.349077178795492,0.4769930873472381,0.049603759645097,1.0,0.6142422443413198,0.3564844189856924,0.2325743250709287,0.9463170725331648,0.0341734243792315,0.4159427187496535,0.0094466694204486,0.0,0.9966186341991142,0.147878055512343,0.0350169882214298,0.2410912246368188,0.1166802657181378,0.1619613290920652,0.2040017900643254,0.4131882831812826,0.0,Cc1c(COC(=O)C2C(/C=C(\Cl)C(F)(F)F)C2(C)C)cccc1-c1ccccc1,1,3.889814482,Cc1c(COC(=O)C2C(C=C(Cl)C(F)(F)F)C2(C)C)cccc1-c1ccccc1
4643,0.5736099449132988,0.936119264482048,0.0231833567568637,0.2376300129234738,0.4627925062256735,0.0362157852837298,0.0665457720988069,0.0280044752951855,0.3490908580843678,0.3933054111794484,0.0440429007699819,1.0,0.6982011298712795,0.3572501149691269,0.2303755589067913,0.9499983696784908,0.0158095230019962,0.5222248677286601,0.0210341049909304,0.0289035036829259,0.8556596024427818,0.0115556796277628,0.0419380575313919,0.1043980097023487,0.0456588129002588,0.0060459814369954,0.204028188627483,0.4880049899042857,0.0629340772751779,CCCCOC(NC(=O)c1ccccc1O)C(Cl)(Cl)Cl,3,1.652046219,CCCCOC(NC(=O)c1ccccc1O)C(Cl)(Cl)Cl
220,0.439421754590984,0.7033559763205889,0.008008867950672,0.2839665548596608,0.3491861812274848,0.0126340903972739,0.0073105668567985,0.0119034857091006,0.3524240715103889,0.2285204948174922,0.0773713700616424,1.0,0.4149321522729426,0.3607366701259296,0.0863440821421613,0.967116063073028,0.0,0.6975700606041955,0.0072663924857671,0.0289035036829259,0.7110139542457338,0.0,0.0056698788180374,0.0267339716560422,,0.0,0.0347353059237672,0.4883122719947877,0.0,CC(C)CCCCCCCO,3,1.290954742,CC(C)CCCCCCCO
2600,0.4416130751503258,0.7622636561938793,0.0215245749124091,0.2900551607079925,0.448121523696843,0.0363584774466237,0.0662903987977387,0.0169170791692798,0.3488993183917315,0.4101641011790545,0.0095658209163945,1.0,0.6497334296469918,0.356846871646877,0.3246501095935574,0.9479888889292872,0.0114568296939705,0.5341512111370821,0.0195291032847829,0.101148011071694,0.8558248762302484,0.0251343803171769,0.0290244806473214,0.1848960415763578,0.1399420668643643,0.0094468459953054,0.2040149872269002,0.4879714776828358,0.0,O=C1C(O)=C(CC=C(Cl)Cl)C(=O)c2ccccc21,1,3.003,O=C1C(O)=C(CC=C(Cl)Cl)C(=O)c2ccccc21
4517,0.9956565120436168,0.746329241056215,0.0222728082503612,0.2863652500674348,0.518698774470798,0.0463062409072552,0.0118627450011452,0.023660080102532,0.3488816169637844,0.4227199523782701,0.0190403006249754,1.0,0.5993524369343172,0.3566136945985363,0.2528720180613981,0.9469474698554458,0.0117990747112911,0.423794135467072,0.0202079704028303,0.1044475208693429,0.9951935724418356,0.0251952936905159,0.0308841062753228,0.3073244231766599,0.104650525555358,0.0174996530675205,0.0608287893022514,0.4132595136134875,0.0462315832392134,CC(C(=O)COC(=O)c1ccncc1)c1ccc(-c2ccccc2F)cc1,2,2.49218472,CC(C(=O)COC(=O)c1ccncc1)c1ccc(-c2ccccc2F)cc1
7472,0.5884807275402244,0.7305125410945643,0.0332191848611413,0.2698125761554352,0.4550709046945955,0.0231092936466027,0.1358645150059513,0.0346750477594307,0.3472988919157423,0.5108191487557943,0.0285147803335563,1.0,0.7363043509863119,0.3591259001044475,0.2187266185146969,0.8453299184392408,0.0048868076169572,0.4417323183626526,0.0416659183563513,0.0572634389105794,0.9952013607468916,0.0265535310873126,0.0513011979958415,0.0804316554890922,0.011975337097903,0.0251847116805752,0.1745121589425874,0.4852855547674394,0.2706042807364341,O=[N+]([O-])c1ccc(C=NNC(=S)N2CCCCC2)o1,2,2.575688073,O=[N+]([O-])c1ccc(C=NNC(=S)N2CCCCC2)o1
12296,0.4399153648467118,0.728852091461593,0.00365407074566,0.2270834582235878,0.4120997719388549,0.011719501361781,0.2091794150906427,0.0116210916123729,0.3524342601307167,0.316253825914227,0.0480128361232578,1.0,0.5852850470841814,0.3572461619308759,0.2047359621475332,0.9499057192994383,0.0,0.5007382325398971,0.0033153140209407,0.0452906481201128,0.8534774973703427,0.0115556796277628,0.0182166374059745,0.1336390995442597,0.0316580526978606,0.0060459814369954,0.5908965425311329,0.4882404137607039,0.0,CCC(C)OC(CBr)c1ccc(Cl)cc1,1,3.06687134,CCC(C)OC(CBr)c1ccc(Cl)cc1
3899,0.574136933778788,0.7399337666300484,0.0049367564678635,0.2962857541064275,0.4326847416931372,0.011719501361781,0.066069180364305,0.032050997865192,0.3252513237076426,0.3602979477850176,0.0095658209163945,1.0,0.6245996058578837,0.3565863527223819,0.224916368610604,0.9468300641223094,0.0,0.3820347541243766,0.0044790862233077,0.0506045201291112,0.8536008549136131,0.0161929921688284,0.025342594297251,0.0934937790004819,0.0239506741958061,0.0052359735152472,0.2040105758457428,0.4882403151089874,0.0764000019375889,C#CCN(C)CCCOc1ccc(Cl)cc1Cl,1,3.112628937,C#CCN(C)CCCOc1ccc(Cl)cc1Cl
2954,0.439427649700034,0.7194988029674474,0.008008867950672,0.3441898945451611,0.3207102610655415,0.0126340903972739,0.0111990324860324,0.0052246875684245,0.3545202965712821,0.3307988487386892,0.0205244918101572,1.0,0.4817984274499101,0.357008032055117,0.1798932246084694,0.9488436512953434,0.0,0.5985072978528067,0.0072663924857671,0.0,0.7121839016658533,0.0179449798006093,0.0058055877613531,0.0805538278430993,0.0217606316467063,0.0052359735152472,0.0347353848342541,0.4883122434948685,0.0,Cc1cc(C)cc(O)c1,2,1.761848926,Cc1cc(C)cc(O)c1
510,0.5737014195465082,0.7298901956366266,0.0151744888061917,0.2889615901259631,0.4123168286614563,0.0235816948864559,0.0112500697284773,0.0133465268276579,0.3490023392117944,0.4635986685487899,0.0394734512273189,1.0,0.5540019670585651,0.3569875280025583,0.1662687204837686,0.9487499433726232,0.006048062309157,0.4619021172550857,0.0137677125051633,0.0308318529378149,0.8566156363786188,0.01366484520812,0.0185392091395241,0.1002448952420318,0.056942298091203,0.0052359735152472,0.034839426987761,0.4879539836659815,0.0770464760457,CNC(=O)Oc1cc(C)cc(C(C)C)c1,1,3.60053939,CNC(=O)Oc1cc(C)cc(C(C)C)c1
8659,0.4417591696428471,0.9361572208879704,0.0202735604426057,0.2651983194896268,0.4385255270614259,0.0355865805740247,0.0113396269218709,0.0176011628185957,0.3489197235016827,0.3971105009122567,0.0307410671113289,1.0,0.5307134342063479,0.3570662153158414,0.2207165955311349,0.9491195514329204,0.0112488698084021,0.5241900973572605,0.0183940661985237,0.0723667655791933,0.8560041392640307,0.0545100407919087,0.0176919434353404,0.1116953048231285,0.1360111978789613,0.0254546654384654,0.0348245607413238,0.4879716171930648,0.0,CC(C)(C)C(=O)C1C(=O)c2ccccc2C1=O,1,3.3130061360000003,CC(C)(C)C(=O)C1C(=O)c2ccccc2C1=O
13151,0.4423718340869644,0.7385684046328785,0.0380925988242047,0.2599748291031725,0.5319990867269763,0.0732034674400587,0.0075451890760673,0.0596224227987719,0.3491006029974907,0.3921425641427535,0.197927321055319,1.0,0.4881789631766791,0.3608992589820126,0.1164630024939324,0.9679072493910912,0.0242348363867545,0.4137528429881782,0.0345611608986907,0.0280895348853616,0.8565357253212506,0.0265648722283537,0.0366417076933176,0.1287154041947265,0.0628104440521866,0.0177966784073887,0.0348482317751852,0.4879194970104837,0.0,CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)[C@H]1OC[C@H](O)[C@H]1O,3,1.143,CCCCCCCCCCCCCCCCCC(=O)OCC(O)C1OCC(O)C1O
7210,0.5888288632117049,0.7638561964051948,0.0045171123735624,0.3188604240375312,0.4857074760200683,0.0,0.0120385966776737,0.0443479740805975,0.3529472977630455,0.3528293027355826,9.134120781371808e-05,1.0,0.4990186422076941,0.3564305721606985,0.1896033415350422,0.946069811745024,0.0,0.454272309807181,0.004098345934879,0.1631071485391114,0.7274971485151168,0.0500287389936726,0.0212232923148348,0.2163711565557653,0.0575264994862477,0.0277927966693122,0.0183857264688594,0.5302121491624203,0.1815859405698096,CN(C)CCN(C)n1cc(-c2ccccc2)c2ccccc21,2,2.403022843,CN(C)CCN(C)n1cc(-c2ccccc2)c2ccccc21
11798,0.9965242455800843,0.9398903025467596,0.0457689186246758,0.0316615177468219,0.5243888757929996,0.0891760686698255,0.1359314756505512,0.0258442450499204,0.345469350303724,0.4681687846019918,0.009205005846731,1.0,0.8750832528540792,0.3572261938483389,0.3051795150826503,0.8461274710567036,0.048504683172,0.4139062016150479,0.0445358380776206,0.0530777646239325,0.9966691311635226,0.0243388604494718,0.0782538833793362,0.1863813893767701,0.0940616523120555,0.0104719470304945,0.204001792398281,0.4131878980778518,0.0887249058367802,CS(=O)(=O)NC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-],2,2.466142697,CS(=O)(=O)NC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
734,0.4423654823061413,0.7354165497618748,0.0171697777073972,0.2636912205978983,0.4243047838064482,0.0354438884111308,0.0082722948158772,0.0191302406078036,0.3488538570012287,0.390984116025125,0.0766292744690516,1.0,0.4968777384091913,0.3603730762963338,0.1351674944962212,0.965221860472228,0.0,0.4054872863307444,0.0155780248199565,0.0820684711735597,0.856572636097869,0.0238761774434119,0.0177974499165971,0.1401069836896031,0.0456588129002588,0.033055711595654,0.0348450996764655,0.4879099290347667,0.0,CCCCCC1C(=O)CCC1CC(=O)OC,3,1.55876576,CCCCCC1C(=O)CCC1CC(=O)OC
9752,0.5749601303292142,0.7469350139615237,0.0268572220352738,0.2981939283486175,0.3907624312164898,0.0243535917590549,0.0109308657321742,0.0174823222339873,0.3544903414360231,0.3882156198684547,0.0194977253425604,1.0,0.64879325916665,0.3572222393805818,0.2148908125903711,0.9499515576273656,0.0,0.4060010336984826,0.0243673784594385,0.024880933399369,0.853721457916391,0.0303398809217859,0.0251225530011454,0.0934965894976043,0.0673185671052542,0.0081038343200477,0.034756938559222,0.4882142288034792,0.1809266682889856,CC1N=C(O)c2cc(N)ccc2O1,2,2.100129325,CC1N=C(O)c2cc(N)ccc2O1
4532,0.5911806989381867,0.7070734599388165,0.0233456719254141,0.3432292819471181,0.3139284669216426,0.0235816948864559,0.0040381282218557,0.0250887597067604,0.3417954789060779,0.3977741064831031,0.0103079165089854,1.0,0.7044542391122254,0.3635618553786953,0.1573114346143252,0.9801738918025956,0.0059250464290919,0.4346454870284699,0.021181372460983,0.0611215213057018,0.8586316196748925,0.0,0.0304837716758997,0.0064543735329626,,0.0,0.0349031574894549,0.4858755729108639,0.2689519076865672,CC(=O)OCN(C)N=O,1,3.007021926,CC(=O)OCN(C)N=O
8692,0.5753358297021249,0.7069455370200157,0.0233971377105643,0.3877724522215836,0.204328640270571,0.011719501361781,0.0004819548903122,0.0133369897490036,0.3472448454013676,0.3816922349153557,9.134120781371808e-05,1.0,0.6569332617202627,0.3664469148969341,0.1127462857802568,0.9963982010422636,0.0,0.4065082479141435,0.0212280670246583,0.0,0.85359111255743,0.0,0.0169667960104983,,,0.0,0.0347572803940417,0.4882209415955982,0.4144123793048401,COC(=N)N,2,1.301516837,COC(=N)N
4136,0.5751728195776102,0.7732290342390415,0.0227755893822126,0.298128171027361,0.587907256687485,0.0471633897729119,0.0660278928353914,0.0305511352778881,0.3488880281442053,0.4048186001543144,0.0985466162565768,1.0,0.5450852126591985,0.3566199813277929,0.1974871071116755,0.946982399583266,0.0,0.3751280714010103,0.0206641403710421,0.0947845238820134,0.8566060410586641,0.0658383946580312,0.0381611424779829,0.4211289699829361,0.1743980109658497,0.0317340189861134,0.2040017939170583,0.4879092919520289,0.0353275324564491,COc1ccc2c(c1)c(CC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C)c(C)n2C(=O)c1ccc(Cl)cc1,2,2.524542933,COc1ccc2c(c1)c(CC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C)c(C)n2C(=O)c1ccc(Cl)cc1
2861,0.9970138817588085,0.9710856100449116,0.008008867950672,0.2394052780622398,0.3987029326934139,0.0995329103662688,0.0063896011799677,0.0293607577303925,0.3524182357903011,0.5507508442798773,0.0455392884302336,1.0,0.6808408768916654,0.3614899002931394,0.2420804120256457,0.9707145881880014,0.0305715511143802,0.6685216222038228,0.0072663924857671,0.0302896683678868,0.9968815454194644,0.0,0.050209384044685,,,0.0,0.0609071157138055,0.4131167308305814,0.0,CC(F)(F)C(F)(F)C(F)(F)C(O)(F)F,2,2.320296023,CC(F)(F)C(F)(F)C(F)(F)C(O)(F)F
1297,0.575708715505167,0.7496856202407021,0.0122211445198836,0.2980395029314809,0.4948754224626227,0.0,0.066027476121645,0.049456578597841,0.3545089497608396,0.3541473701227683,9.134120781371808e-05,1.0,0.581815413990993,0.3572351877889147,0.2267143036673356,0.950066315105451,0.0,0.4861991139616071,0.0110881629281083,0.1857193607237905,0.7186912465936857,0.0382264074603115,0.0343587400164398,0.2565068799190509,0.0922620458151099,0.0221647215388346,0.2040017872484841,0.5352601791373223,0.2329186920007971,CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1,1,3.114649521,CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
2525,0.4422721512172569,0.936139421095252,0.0104119242265286,0.2415404436088943,0.3352414470587185,0.0235816948864559,0.0665451583674816,0.0161010829831156,0.349034661671116,0.4613375299216155,0.0351276401226768,1.0,0.7213911127701823,0.3622413581398502,0.2588667284518379,0.974336010641474,0.0096894629596667,0.4155743755648392,0.0094466694204486,0.0,0.8565519682433217,0.0,0.0286918885955753,,0.0072535438822354,0.0,0.2040281769063745,0.4879544180772838,0.0,CC(C)OC(=O)C(Cl)(Cl)Cl,2,1.67,CC(C)OC(=O)C(Cl)(Cl)Cl
6235,0.144241585176813,0.7525703451802473,0.0,0.2889981415953592,0.4158715312606946,0.0,0.0121573397853422,6.257541731269304e-05,0.3528844191716202,0.3088401210493633,0.0496900265284907,1.0,0.3873564029143604,0.3574591170594319,0.1809234499130522,0.9510864917871016,0.0,0.6010121750102438,0.0,0.0,0.6013553466757465,0.0295637215928585,0.0,0.1759123907783508,0.0995435401486161,0.0188394317484871,0.0030068387631686,0.7861539625207592,0.0,Cc1ccc(C(C)C)cc2c(C)ccc1-2,2,2.107010726,Cc1ccc(C(C)C)cc2c(C)ccc1-2
8215,0.5740466023911701,0.958333840958482,0.0417783408222648,0.2441152904726064,0.5304705113419698,0.0841510719292407,0.0095952139804411,0.0842790468719943,0.348886452029017,0.4429149303289171,0.1041074960934161,1.0,0.5707281581225498,0.3586006058402685,0.1551061752212799,0.9565792549753874,0.0231028002071654,0.4176684267494838,0.0379052100357392,0.1127480546034809,0.8568894735574646,0.0522299782642301,0.0500613747237697,0.1547417281836491,0.0857373072676354,0.0490521307512847,0.0348682401143125,0.4878635053576857,0.0484818232831779,CC=C(C)C(=O)OC1CCN2CC=C(COC(=O)C(O)(C(C)OC)C(C)(C)O)C12,1,3.50042121,CC=C(C)C(=O)OC1CCN2CC=C(COC(=O)C(O)(C(C)OC)C(C)(C)O)C12
3867,0.5751896636604676,0.937867529326494,0.0325184584017894,0.0307403513972231,0.5003350090310075,0.068844697453032,0.135730531014258,0.030481461989434,0.3489257308131926,0.544961081574686,0.0205244918101572,0.814009522705108,0.6757814399707349,0.3557745697228739,0.2412628135169457,0.8698221746758438,0.0194914594522273,0.5506284721478025,0.0330274240764353,0.0235634225427433,0.8562434799818024,0.0375722833088217,0.0524390119288982,0.192632137993529,0.1230345725155868,0.0135137727643548,0.1650821934731279,0.4877230130888305,0.0581274217532488,CCOP(=O)(OCC)ON1C(=O)c2cccc3cccc(c23)C1=O,1,3.698074435,CCOP(=O)(OCC)ON1C(=O)c2cccc3cccc(c23)C1=O
11119,0.5749781519959127,0.7526044714025674,0.0182466002890001,0.1126675736858813,0.4854739748509022,0.0118621935246749,0.1358735772101904,0.0353125314888118,0.3490695573807387,0.3915395235339734,9.134120781371808e-05,1.0,0.6309138148711398,0.3571810357239225,0.2587487263038892,0.8450404877482988,0.0,0.4959796668005484,0.0266985147536861,0.1645605741715773,0.8556565599824695,0.040337721831816,0.0330148349368328,0.1897200232218475,0.1042513645624048,0.0347417510171337,0.1745125532059407,0.4880206823333687,0.1733080634724403,CN(C)C(=O)c1sc(-c2cccnc2)nc1-c1ccccc1,2,2.475571537,CN(C)C(=O)c1sc(-c2cccnc2)nc1-c1ccccc1
12196,0.5747906085822343,0.9423190209102734,0.0246639878065678,0.0312155613162229,0.4683044200580832,0.0208265225705754,0.1359127748094004,0.0439179037675857,0.3469159777775171,0.415438661177203,0.0264468880108134,1.0,0.6656734090114368,0.3563332933613198,0.2128141926750942,0.8463969518169056,0.0099489743934044,0.5310480220950922,0.0253874750812664,0.2136729600611857,0.8550249962190742,0.0318491273202878,0.0398101775790748,0.1620104415002461,0.0349164124699611,0.0198537318445396,0.1745499586421579,0.4879906288385616,0.194139846753984,CC1CN(S(=O)(=O)c2cccc3cnccc23)CCN1,1,2.841204487,CC1CN(S(=O)(=O)c2cccc3cnccc23)CCN1
9240,0.4422547681768249,0.7433511805459717,0.0147667214315406,0.2842350893295132,0.4476012006121792,0.0244962839219488,0.0660678078380421,0.0112589689847476,0.3473383510767026,0.4116722782558331,0.0088237253238037,1.0,0.613523275471339,0.3569802277303957,0.3012368186817545,0.9486338317376836,0.0117990747112911,0.5818972418800448,0.013397747885275,0.0439456013476431,0.8556560577892859,0.0231113592555256,0.0231182110811615,0.2301300914294242,0.0770862049367514,0.012091962873991,0.2040105765251751,0.4879529384326749,0.0,O=C(O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1,2,2.579687831,O=C(O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
8003,0.5767340813046655,0.7634987421737782,0.0337496783388428,0.3106596612666363,0.4756790538283765,0.0354438884111308,0.0107312112780021,0.0357771304440513,0.3488538734118073,0.4672799020264283,0.0292568759261472,1.0,0.6496128962652978,0.357363692312826,0.1949804929573163,0.9508215250750244,0.006048062309157,0.4245538969794055,0.0306208581024047,0.0286317194552897,0.8565826360840768,0.0447641875866806,0.0456231019848171,0.120900741111814,0.0606366385461328,0.0177705329485881,0.0348453092154817,0.4879089275696558,0.2489095272125251,CCCCNC(=O)n1c(NC(=O)OC)nc2ccccc21,3,1.462881443,CCCCNC(=O)n1c(NC(=O)OC)nc2ccccc21
3015,0.5745879862445553,0.938892335785664,0.0118569251172826,0.2646946950677616,0.5339136996995439,0.0126340903972739,0.0118724441690878,0.0479710046240249,0.3524311311427708,0.3436061911553341,0.0083561779174827,1.0,0.5194604395272554,0.3567513206936866,0.1849532800222241,0.9476277428565524,0.0055595223406923,0.4634241765331162,0.0107577090928682,0.2596339178249968,0.7132346093131955,0.0236780278942774,0.0261389343306156,0.2935214420400368,0.0527029892150538,0.0181379443109865,0.0347354196950835,0.4883119902675933,0.1305014939024246,CN(C)c1ccc(C(O)(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1,2,2.704064679,CN(C)c1ccc(C(O)(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1
6282,0.1404757829812606,0.7113626479468212,0.0,0.3122749957173005,0.4014008761876495,0.0,0.0112516538773893,6.257541731269304e-05,0.6190903684523055,0.290822853020637,0.0190403006249754,1.0,0.3896827263819437,0.3571690820809486,0.2132312088260972,0.9496679289415249,0.0,0.5988631476851469,0.0,0.0,0.5756035127863108,0.0126890169052664,0.0,0.1242777721737135,0.0048356959214902,0.0139625960406593,0.0027828381558501,0.7856896473054813,0.0,c1ccc(CCc2ccccc2)cc1,2,1.605759436,c1ccc(CCc2ccccc2)cc1
847,0.4422957939022855,0.7344441844880021,0.0140659949721886,0.2601188584004542,0.4129108741994562,0.0353011962482369,0.0075792220061535,0.0256248614226001,0.3473159582821524,0.391924282757875,0.0681714385393314,1.0,0.493610492413112,0.3604901997255392,0.1234526549726167,0.9658100306423656,0.0,0.4125494861004579,0.0127619834413893,0.0820684711735597,0.8565615076026631,0.0144410045370474,0.0189091305612744,0.0939957491087544,0.0479013483916122,0.008550308946055,0.0348413029854819,0.4879395853957539,0.0,CCCCC1COCC(C)C1OC(C)=O,3,1.45597104,CCCCC1COCC(C)C1OC(C)=O
1608,0.6089649573681408,0.7638881493901152,0.0395573942477087,0.3071677817370395,0.5831731107521069,0.0,0.0119814304750383,0.0670853932433249,0.3527051433089597,0.3744454969128379,0.0576803150518898,1.0,0.5529996663103333,0.3565303674236609,0.2083484017846266,0.9465566291156656,0.0,0.4897030541031502,0.0358901600186778,0.1605693537667894,0.7360619133323926,0.0638651741287523,0.0621315548399695,0.4350302286262685,0.135836931736086,0.0413254829148455,0.0195486910496649,0.5229658383791054,0.3077660922588755,CCCc1nc2ccnn2c(NCCN2CCCC2)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,1,3.228439714,CCCc1nc2ccnn2c(NCCN2CCCC2)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
4411,0.5756352741350874,0.7396623406281233,0.014184762168689,0.2927907137772715,0.4259219847252411,0.0126340903972739,0.0660855662370959,0.0294971520576451,0.3543467886330775,0.3646755761783823,0.0192231771562905,1.0,0.6893576500583604,0.357268652064884,0.2435433367727594,0.9498959396324568,0.0,0.5192211256804574,0.0128697401267936,0.0858951583658691,0.719465304499388,0.0286992689540778,0.0315334298825517,0.1275048307997054,0.0305022958324329,0.0129312515666967,0.2040106030187829,0.4883117364298576,0.1643067926077962,OC1=NCCCN1Cc1ccc(Cl)c(Cl)c1,2,2.502370142,OC1=NCCCN1Cc1ccc(Cl)c(Cl)c1
10386,0.4426526127886765,0.7390254461846892,0.0455511787644252,0.272741037673551,0.3356353979242673,0.0742607486384455,0.0058860916379216,0.0451204034696305,0.3468428761923249,0.464333020679634,0.0181052058123334,1.0,0.6084031161797225,0.3618818074582144,0.1978139138026827,0.9720830305513544,0.0239675110515612,0.5865667804247174,0.0413282807420843,0.0,0.8558330090916454,0.0,0.0337473796817894,,0.0575264994862477,0.0,0.0348625362308861,0.4878636509598862,0.0,O=C(O)[C@@H](O)[C@@H](O)C(=O)O,2,1.499829473,O=C(O)C(O)C(O)C(=O)O
12488,0.5958571572946953,0.9378694465589392,0.021120766444308,0.0157227845070695,0.4626334948200701,0.0223844605761725,0.1437062427464326,0.0222903377461576,0.3490024990146701,0.4145439856197852,0.0778597937626193,0.8864850118772715,0.7189791605897687,0.3589596907201638,0.1860521934570881,0.8235014089001232,0.0056513233957859,0.4895619318660175,0.043300228084984,0.0265388823119662,0.8557098198160653,0.0161929921688284,0.0529191484669036,0.0482324953197502,0.0165494990007842,0.0036275888621972,0.1749161563693911,0.4880011939907137,0.1316893150349592,Cc1ccc(=O)n(CSP(=S)(OC(C)C)OC(C)C)n1,1,3.336548817,Cc1ccc(=O)n(CSP(=S)(OC(C)C)OC(C)C)n1
6573,0.9960905410518126,0.939857351781109,0.0340426374235436,0.031661597424628,0.4908760844565931,0.0425512275628241,0.1359314433403197,0.029399622368558,0.3456109255054135,0.4834784249306545,0.019972094566636,1.0,0.9262296653651928,0.3574216340680108,0.2893659188920718,0.846127634294238,0.022097351480864,0.5278313886204526,0.0338966613386972,0.0,0.9956211222739428,0.0542994354534179,0.0751908484333131,0.0786103639653104,0.1015539661638236,0.0166316983382269,0.2040105863230503,0.4132238441469259,0.2283969468707828,Cc1nn(-c2cc(NS(C)(=O)=O)c(Cl)cc2Cl)c(=O)n1C(F)F,2,2.065811676,Cc1nn(-c2cc(NS(C)(=O)=O)c(Cl)cc2Cl)c(=O)n1C(F)F
6000,0.44340521635186,0.9398526484599852,0.0215245749124091,0.0319705137766238,0.3560832140225183,0.0320905086442613,0.1359162526606627,0.013174307200049,0.3458080894114833,0.4331565045304965,0.0085801761209257,1.0,0.6625478171066529,0.3572763914803888,0.2350418788458566,0.8462603261097225,0.0100431069485116,0.5595113340619169,0.0225391066970779,0.0,0.8550227750793511,0.0063445084526332,0.023782684291021,0.0511884289605477,,0.0069812980203296,0.1745516867451971,0.4879635912230253,0.0,O=S(=O)(O)Cc1ccccc1,2,2.236045757,O=S(=O)(O)Cc1ccccc1
10115,0.4401169777330267,0.7400713598756837,0.00730814149132,0.2187750118454223,0.4755954713555546,0.023439002723562,0.4200408258661483,0.019590580006277,0.3544960416155359,0.3397446057712658,0.0280472329272353,1.0,0.6030909572728901,0.3570360345490779,0.2639022348406027,0.8653138260402552,0.0,0.3846161113812782,0.0066306280418814,0.0656810157436812,0.853775015793353,0.0317338005465547,0.0251898137221242,0.2508439735038571,0.0575876370686853,0.0186867397097317,0.9999563739340211,0.4881890444730355,0.0,Clc1ccc(I)cc1Cc1ccc(OC2CCOC2)cc1,2,2.073634572,Clc1ccc(I)cc1Cc1ccc(OC2CCOC2)cc1
8319,0.5742383326745142,0.7403682558281333,0.0116946099487321,0.2927096808306403,0.4231263145821019,0.0235816948864559,0.0660273122283451,0.031406481140839,0.3490268910260725,0.3945467665978571,0.0295314241124171,1.0,0.6208187732751905,0.3572145455701984,0.1912482265457577,0.94972170978603,0.0060587090966886,0.3927339650362518,0.0106104416228156,0.0836365065494514,0.8556772821266901,0.0161929921688284,0.024805127126119,0.0850112728355807,0.0562755487149115,0.0052359735152472,0.2040017846294955,0.4880086594687929,0.0771801159301896,Cc1cc(Cl)ccc1OC(C)C(=O)N(C)C,2,2.480219005,Cc1cc(Cl)ccc1OC(C)C(=O)N(C)C
7933,0.4395895255528654,0.9377188575773474,0.016017735901344,0.2435483401366984,0.5328304717637826,0.0252681807945478,0.0111028670317601,0.0227276163347605,0.3490851581716599,0.3057790576998375,0.1537163041028292,1.0,0.4337768696942304,0.3573486275638105,0.1325893879379426,0.9505368217227304,0.0121174181933772,0.5965124565499877,0.0145327849715342,0.0280895348853616,0.7114687994009484,0.0725310766802162,0.0116864215123987,0.3381600930495837,0.1195210634602861,0.0706804762077835,0.0347446639452023,0.4882608549003819,0.0,C=C1/C(=C/C=C2/CCC[C@@]3(C)C2CCC3[C@H](C)CCCC(C)C)C[C@@H](O)C[C@@H]1O,0,6.0710000000000015,C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CCCC(C)C)CC(O)CC1O
6277,0.5732448014438496,0.934972022987672,0.0103010748431283,0.2631022389057697,0.3930783647738318,0.0,0.0080475206194999,0.006678571760182,0.3524241178891671,0.2056419390395897,0.1065369047799759,1.0,0.4018464393988251,0.3600332505133021,0.0837722216787231,0.963676616873382,0.0,0.6838474256781428,0.0093460965140712,0.0,0.5707724050101433,0.0,0.0056715549721874,,,0.0,0.0174246885069079,0.5357766096723208,0.0762546364979236,CC(C)(C)CCCCCCCCCN,2,2.348105603,CC(C)(C)CCCCCCCCCN
11091,0.5828557821640346,0.7073245047381828,0.041465587204814,0.3221261377329845,0.3321336218235425,0.0491070845535197,0.0035792336700726,0.0237041458906483,0.3468280602225567,0.3898631681283687,9.134120781371808e-05,1.0,0.7179401516282651,0.3640406510646213,0.2126727461363146,0.983017433562152,0.0232136012636473,0.5577146328436644,0.0376214507641744,0.0,0.9953598368722704,0.0,0.0484664032937775,,,0.0,0.0350398061888162,0.4847038705627203,0.2479840181729356,O=[N+]([O-])OCCO[N+](=O)[O-],2,2.46685334,O=[N+]([O-])OCCO[N+](=O)[O-]
7385,0.5770379465866553,0.9389785560575744,0.0896890278904966,0.0305247376977525,0.5200349258890034,0.1177541569245916,0.1358165563677765,0.070148353232887,0.3487726311252798,0.5509059329672061,0.0363019469481683,0.5219438682314924,0.8086737237275675,0.3598680974027949,0.2371945315055976,0.8692679999223997,0.0519631892730077,0.5034044548738426,0.0884215441533017,0.0,0.8558379151934428,0.0782781376696353,0.1078568826725606,0.0850178556683512,0.1196864569740547,0.0336505345745678,0.1650990572764886,0.4879551595838655,0.194373053513041,O=c1nc[nH]c2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)O)C(O)C1O,2,2.052994268,O=c1nc[nH]c2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)O)C(O)C1O
7361,0.5748424385461177,0.74470480178711,0.0223321918486114,0.2835570291834774,0.5336351655644545,0.0118621935246749,0.0660276125896457,0.0484718378723466,0.3488328465227076,0.408345110888565,0.0286976568648714,1.0,0.6083746692431509,0.3565291742267159,0.224581375880386,0.9466394819866596,0.0,0.4762962774318726,0.0202618487455325,0.2363924685850665,0.8558307384076613,0.0463688863446603,0.0393718783355757,0.3266563885784942,0.0910444921125255,0.0266992076165813,0.2040017896548243,0.4879706446958746,0.1406189465798176,CCC(C(=O)c1ccc2[nH]c(=O)ccc2c1)N1CCN(c2cccc(Cl)c2)CC1,2,2.913725925,CCC(C(=O)c1ccc2[nH]c(=O)ccc2c1)N1CCN(c2cccc(Cl)c2)CC1
7339,0.5749781611276943,0.7585743461204197,0.025847700865021,0.2288587825911062,0.5385769346673253,0.0369876821563288,0.2091796130644124,0.0539991831818257,0.3544961600300811,0.3653127493972263,0.0564706720529779,1.0,0.590471728086729,0.357202761641904,0.2018898426159732,0.949515045415222,0.0060587090966886,0.3835724984976549,0.0234514466335015,0.100627064560463,0.8536023327730033,0.0448382770527991,0.0386449172971414,0.3049246652100379,0.0884177691241752,0.0316490268159746,0.5908965445195481,0.4882064938425725,0.0886852383627706,OC1=Nc2c(Br)ccc(OCC(O)CN3CCC(Cc4ccccc4)CC3)c2CC1,2,2.675238345,OC1=Nc2c(Br)ccc(OCC(O)CN3CCC(Cc4ccccc4)CC3)c2CC1
2019,0.442712149817404,0.9361187210098948,0.0324867871493893,0.237705357532746,0.4439650567786223,0.0715169815319668,0.0665454885744176,0.0470135667554104,0.3472219527656267,0.4310601610965867,0.0429249294260248,1.0,0.7260691312605185,0.3619723435405514,0.2506518921862979,0.972790034449998,0.0279166083966254,0.4138530542718702,0.029475045347605,0.0280895348853616,0.8566431277964838,0.0078926759647591,0.0540512326662664,0.0741737059256264,0.028336852384863,0.0060459814369954,0.2040281869354754,0.4878636199431942,0.0,O=C(O)CCOC(=O)C1CCOC(C(Cl)(Cl)Cl)O1,2,1.97575609,O=C(O)CCOC(=O)C1CCOC(C(Cl)(Cl)Cl)O1
6491,0.5742355797248047,0.93636900168234,0.0944872226291098,0.2525721794209693,0.6700474569674302,0.2042325448164237,0.0104555336498066,0.1892533973548897,0.341706520464324,0.4046035990262057,0.2823040686097741,1.0,0.5542986909785378,0.3578733019792491,0.1452696220402496,0.9530818217367396,0.1387856199928388,0.4129214281915028,0.0857276270181928,0.1960545483101349,0.8569887012435162,0.0522618619842911,0.1135371682186483,0.4623193409535223,0.5468914002139019,0.0174463933650688,0.0349313497006996,0.4878839338854427,0.0198034296581405,CCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(OC3CC(C)(O)C(O)C(C)O3)C(N(C)C)C2O)C(CC=O)CC(C)C(=O)C=CC(C)=CC1COC1OC(C)C(O)C(OC)C1OC,3,2.086887309,CCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(OC3CC(C)(O)C(O)C(C)O3)C(N(C)C)C2O)C(CC=O)CC(C)C(=O)C=CC(C)=CC1COC1OC(C)C(O)C(OC)C1OC
9748,0.9964021658293484,0.9363371212396387,0.00365407074566,0.2642461025082976,0.386193406178782,0.0551689113462784,0.010676013329764,0.0127330431393084,0.3527178173774891,0.5511033595545795,0.0185863968541636,1.0,0.6809366773600493,0.357463123057989,0.2569888587648978,0.9510662362572244,0.0124411018233352,0.4475499792233389,0.0033153140209407,0.0,0.996126662028765,0.0063445084526332,0.0291717917298849,0.046232230054524,0.0048356959214902,0.0069812980203296,0.0608709462664068,0.413118201409716,0.0,FC(F)C(F)(F)Oc1ccccc1,3,1.41302468,FC(F)C(F)(F)Oc1ccccc1
3042,0.4405176298500461,0.937857036038862,0.00730814149132,0.0157210276622898,0.3941911827269651,0.0223844605761725,0.1437070975911752,0.0253926597895752,0.3513511498284842,0.3749550004195402,9.134120781371808e-05,0.9038293036562404,0.8382542195981111,0.3599916196050101,0.2698973410588142,0.8234934583336705,0.0056513233957859,0.5261183854796132,0.0398556060415581,0.1096197506679546,0.8535438236992594,0.0,0.0497377905553838,0.0193631205988878,,0.0,0.2040150014250668,0.4882537874279619,0.0,COP(=S)(OC)SCSCC=C(Cl)Cl,1,3.566448584,COP(=S)(OC)SCSCC=C(Cl)Cl
9783,0.5741568868862259,0.7522166918456313,0.0257606049209208,0.3159411775975643,0.4562644308785875,0.0588828911346929,0.0107044892676267,0.031138135648277,0.3489074314637494,0.4726927214787887,0.0292568759261472,1.0,0.6264152217191581,0.3574375165744478,0.207213661915278,0.9508634329043276,0.006048062309157,0.4217175383451388,0.023372425064205,0.0589213878231765,0.8567536932795644,0.0305583032697751,0.0388371846405079,0.1170602820438518,0.056942298091203,0.0121447317487623,0.0348518201821227,0.4879042067190593,0.0685651368477961,CCCC(=O)N(C)C(=O)Oc1cccc2c1OCO2,2,2.548618688,CCCC(=O)N(C)C(=O)Oc1cccc2c1OCO2
1429,0.5738677208982919,0.7394824605959414,0.0278350719531265,0.3199116486451832,0.4102174098120268,0.0126340903972739,0.0109136109215987,0.031688672939902,0.3526668195054077,0.33483525482261,0.0097486974477096,1.0,0.5668104714479213,0.3572578902706662,0.1424239610519975,0.9500602964178978,0.0,0.6177818049106443,0.0252545751692677,0.1674973461058896,0.7122064612729009,0.0125062767852494,0.0247534136247044,0.0812807400915042,0.0145070877644708,0.0060459814369954,0.0347354075811637,0.4883120529978381,0.2368735178266295,NCCNCCNCc1ccccc1O,2,1.959026867,NCCNCCNCc1ccccc1O
4179,0.5958569715615532,0.7649954292760519,0.0145885706367901,0.2635635650822522,0.5316712721666413,0.0,0.0120209645065472,0.0397889849328651,0.3548457410148357,0.3468954520943447,0.0454203295042605,1.0,0.512167990599307,0.3564203405573052,0.2224180643152388,0.9460344394214965,0.0,0.4867744880181012,0.0132361128571685,0.2336686787988531,0.7346101068404526,0.0888234574089528,0.0284539123628724,0.399467428938811,0.1792861979274097,0.0498278198685972,0.0187922789539258,0.5276059253531088,0.1912828805164329,CN1CC(c2ccnn2-c2ccccc2)CC2c3cccc4[nH]cc(c34)CC21,1,2.964358644,CN1CC(c2ccnn2-c2ccccc2)CC2c3cccc4[nH]cc(c34)CC21
5812,0.4422908197643862,0.9367710191493934,0.0184207921772006,0.2613138586777644,0.4888014714605769,0.0362157852837298,0.0114565360338697,0.0174293772923597,0.3472457195941376,0.448550469862512,0.1250183167908167,1.0,0.4731551387893492,0.3568806185237673,0.1399116235776287,0.94822651856595,0.0119837555257806,0.395461254235502,0.0167130619062157,0.024338748829441,0.8556810178904352,0.0102113322352919,0.0180717487196386,0.1350178423009342,0.0562755487149115,0.0052359735152472,0.0348409302676172,0.487936944009123,0.0,CCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)O,2,2.000641468,CCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)O
6753,0.9965233703500972,0.9361511219699122,0.0228745620459629,0.275405692568018,0.4560048898512545,0.044449251013048,0.0109272153094759,0.0163424173659227,0.3491020483441023,0.4647635607154862,0.0194215811479027,1.0,0.7408385011458621,0.3572513484588109,0.2538816846438276,0.9501068800749788,0.0175160882192648,0.5608086781764092,0.0207539376088791,0.0497904852353766,0.996617311057418,0.0250362652910741,0.0427469988330143,0.1121197652150999,0.0491289163391381,0.0165831748746287,0.0608763227952247,0.4131884428204094,0.1980507366011979,Cc1cc(C(=O)Nc2cccc(C(F)(F)F)c2)n[nH]1,2,1.886048954,Cc1cc(C(=O)Nc2cccc(C(F)(F)F)c2)n[nH]1
13193,0.4394235427571968,0.7044110741579149,0.008008867950672,0.2985984230942669,0.2677615743295912,0.0126340903972739,0.0116093188015323,0.0113950958760366,0.3253480234021689,0.3266826473892321,0.0193148488112453,1.0,0.4960293228111505,0.3564937132542681,0.1710030954837686,0.9463472316148268,0.0060587090966886,0.5571937797424681,0.0072663924857671,0.0,0.7113071174726212,0.0,0.005676062267875,0.0307370380080616,,0.0,0.0347353264745335,0.4883123059186115,0.0,C#CC(O)/C=C/C,0,3.451,C#CC(O)C=CC
12146,0.5732579505484583,0.7463713659484339,0.0311249232961855,0.228992424164628,0.4245519869440018,0.0471633897729119,0.2091795218092798,0.0189352202087238,0.3472485017005182,0.4684962677734757,0.0103079165089854,1.0,0.7160100973182258,0.3572535376026386,0.2542199014573804,0.949672439494679,0.011973108738249,0.414439181859932,0.0282394353549684,0.0195670613903706,0.8568962416282402,0.01366484520812,0.0360194102641122,0.1076249038163736,0.0628104440521866,0.0052359735152472,0.5908965427149078,0.4878630842335941,0.0664838248014654,CCOC(=O)c1cc(Br)ccc1OC(N)=O,2,2.061598727,CCOC(=O)c1cc(Br)ccc1OC(N)=O
12616,0.4407612295704,0.705138690369191,0.0109622122369801,0.289073165571318,0.4076853048746703,0.035158504085343,0.0661038494002225,0.0509682844610818,0.3524254231611636,0.3173046467698066,0.0188473014049243,1.0,0.639006991558583,0.3626920521565357,0.1732574819926185,0.97646752589602,0.0,0.4953014649198508,0.0099459420628221,0.1052602950745881,0.8540415157728003,0.0,0.0368450710436743,0.0416081845255553,,0.0,0.2040193612841722,0.4881476123012954,0.0,ClCCOCCC(OCCCl)OCCCl,2,2.595264839,ClCCOCCC(OCCCl)OCCCl
4280,0.5747334232237071,0.7581431518789586,0.0301708268176329,0.1184816605960771,0.4126264003285145,0.0244962839219488,0.1356452333702915,0.0154338738217182,0.3472981760722848,0.3551120983445862,0.0386706829631651,1.0,0.676693447073384,0.357866007076353,0.1963262409988749,0.8493665741844155,0.0,0.5360001618158122,0.0364612704513208,0.1355371590452883,0.855636252527631,0.0166750357136659,0.0304029119963249,0.0879561953891754,0.0628104440521866,0.0035123978125444,0.1745016964949545,0.4880125971788297,0.1557010436112136,CC(=O)SCc1cnc(C)c(O)c1CN,2,1.810618429,CC(=O)SCc1cnc(C)c(O)c1CN
85,0.573246418997502,0.9363968335430264,0.0103010748431283,0.2583592344620606,0.3164778794802535,0.0,0.0081629808244845,0.0056617920940539,0.3524333037061455,0.2259151979338928,0.0688218624769675,1.0,0.416060281409977,0.3598820461209075,0.077880862143254,0.9629771242481994,0.0,0.6779507278073597,0.0093460965140712,0.0242314524902392,0.5723590104418544,0.0,0.0055372107597371,,,0.0,0.0174250866046242,0.5357766347629839,0.1158085675060202,CC(C)(C)CC(C)(C)N,1,2.592906531,CC(C)(C)CC(C)(C)N
2820,0.4421487866253129,0.7078262551281668,0.0140659949721886,0.0546712300445018,0.3660883733957653,0.0336788742236962,0.1356942266507734,0.0134201716986649,0.349120487508112,0.5170098785843927,0.0584224106444807,1.0,0.554538322618765,0.3619096757563479,0.1119586039854673,0.8703363034471049,0.0081936662536493,0.5404993772749032,0.0211921481295235,0.0,0.854564043292988,0.0,0.0258376032119171,,,0.0,0.1650763750435505,0.4881261731423509,0.0,CCCCO[PH](=O)OCCCC,2,1.7150539969999998,CCCCO[PH](=O)OCCCC
3649,0.5740525634123672,0.7272455665497466,0.0160494071537441,0.3096706251906601,0.3215744823213666,0.0244962839219488,0.0058236676015593,0.0360602034588868,0.3491557668944521,0.3323699695681003,0.0190403006249754,1.0,0.6015734704560353,0.3620259202071902,0.1380912274783713,0.9732414950072538,0.0,0.499434396501205,0.014561520087642,0.085352973795941,0.8556505866308811,0.0125062767852494,0.0186670856117254,0.0341831316257422,,0.0191920985605302,0.0348063731588394,0.4880123092806278,0.1494344433740629,O=C1CCCN1CCO,3,1.111081247,O=C1CCCN1CCO
11276,0.3457208292014386,0.7024466308562987,0.0,0.2215819293464915,0.1611874666934929,0.0,0.2091794486394769,0.0038488834605068,0.3513009997544082,0.3037649218694435,0.0056182072627685,1.0,0.7489421799257624,0.3674194007298687,0.5181909278514167,0.9943787644152154,0.0037177667733699,0.7538242992691055,0.0,0.0,0.4284265441757546,0.0,0.0161680122520539,,,0.0,0.5908965412756292,0.8013696528706757,0.0,ClC(Cl)Br,2,2.228067003,ClC(Cl)Br
9211,0.595860710391493,0.7656603884123657,0.0150953106751915,0.2788436007980946,0.5222190544884229,0.0,0.0660275812493826,0.0352591454381367,0.3491154076410311,0.426983873372455,0.0469045206894423,1.0,0.5837004784053299,0.3563845310198054,0.2165414933335824,0.9458499105920698,0.0,0.483422982108051,0.0136958747148937,0.0736257581019265,0.8556896898611899,0.0408953507224232,0.0334172813416583,0.3344156759145436,0.0982566894986393,0.0148126545206389,0.2040017888153882,0.4880196618051514,0.150297044517231,CN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1,2,2.818529625,CN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1
7707,0.4417513443341669,0.9368044829668276,0.0750331558423563,0.2533221394852126,0.4908653907193344,0.1362312272635344,0.0067418823791982,0.1167973232154714,0.3524456209616914,0.3931504389690997,0.0809607327081015,1.0,0.588443396430838,0.3613568522418812,0.1531642193824905,0.9697929786376408,0.074072244301235,0.5261440735204929,0.0680770819489592,0.0,0.8548190299033979,0.0688364136259678,0.0669850244297329,0.0833481614507303,0.1380968484195996,0.0289304466609939,0.0348481088704422,0.4881021226484798,0.0,OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,3,1.061646644,OCC1OC(OC2(CO)OC(CO)C(O)C2O)C(O)C(O)C1O
12061,0.9972216910164484,0.941144556075884,0.00365407074566,0.2467767818525746,0.3985319934782155,0.0986183213307759,0.0062250016491879,0.0259119006943683,0.352424102926566,0.5233334506339636,0.0273324246056627,1.0,0.6808408768916654,0.3616205123469586,0.2420804120256457,0.9713469504862404,0.0241983360761848,0.5523240532575714,0.0033153140209407,0.0311036371654511,0.9972806962753256,0.0,0.0508601917190134,,,0.0,0.0609180497935024,0.4130334780153515,0.0,COC(F)(F)C(C(F)(F)F)C(F)(F)F,1,3.122580954,COC(F)(F)C(C(F)(F)F)C(F)(F)F
5179,0.5742291056608406,0.7033551402354542,0.0129456244185355,0.3202712311157888,0.3126549543831511,0.0243535917590549,0.003693679646187,0.0510790961307201,0.3524240461507869,0.2859821060274733,9.134120781371808e-05,1.0,0.5508484565311995,0.3639681792173487,0.0913836663624096,0.9826839848572858,0.0,0.4979927485650718,0.0117454787090749,0.0286317194552897,0.8532392441674365,0.0,0.0187218833244244,,,0.0,0.0347571167817284,0.4882129154812585,0.137722621776597,CN(C)CCOCCO,2,1.754,CN(C)CCOCCO
10757,0.4402571365981409,0.7398238812434802,0.00730814149132,0.3406541732337019,0.340340789041227,0.023439002723562,0.0106859410504164,0.014436951364793,0.3524439408480068,0.3795262216359564,9.134120781371808e-05,1.0,0.5303441805156587,0.3574501486054534,0.1854275736169537,0.9509626249952712,0.0,0.3761197917609928,0.0066306280418814,0.0,0.8538055632556619,0.0103605389184842,0.012550832097031,0.0554854058182344,0.0145070877644708,0.0060459814369954,0.034767631256037,0.4881693287305276,0.0,COc1ccccc1OC,2,2.089248662,COc1ccccc1OC
3755,0.4415764709578897,0.7770442605591767,0.0135157069617371,0.2285358255759908,0.5325803119015822,0.0237243870493498,0.2092163200988998,0.011754967018168,0.3489069071221243,0.3872451813738745,9.134120781371808e-05,1.0,0.5349201913594982,0.3553126645948876,0.3817537001683505,0.9405210496241102,0.0,0.5290492626740465,0.0122627107990158,0.2079547120134331,0.8558251941485613,0.0742706455452193,0.0239177932810366,0.4784922647042351,0.4665120706635615,0.0264511687868553,0.59090527889266,0.4879715071986744,0.0,O=c1c2ccccc2c2ccc3c(=O)c4c(Br)ccc(Br)c4c4ccc1c2c34,2,2.137660791,O=C1c2ccccc2-c2ccc3c4c(ccc1c24)-c1c(Br)ccc(Br)c1C3=O
11405,0.5751575094024404,0.9398486338426544,0.0241810012074664,0.0321135360922369,0.3846974285318428,0.043389997581078,0.1359162647644022,0.0189897808499033,0.3458060113301574,0.4354853419212416,0.0192231771562905,1.0,0.7019235562918094,0.3586914642813126,0.2058587569780669,0.846261419597279,0.0100431069485116,0.1264524955929494,0.0249492645606221,0.1063346365834321,0.9948943521567312,0.0063445084526332,0.0310106654547998,,,0.0069812980203296,0.1745516877392229,0.4879634342585169,0.1055187997915269,O=S(=O)([O-])CCC[n+]1ccccc1,3,1.5077799159999998,O=S(=O)([O-])CCC[n+]1ccccc1
6593,0.5740538267890385,0.9378634356831584,0.0257606049209208,0.0307408034128674,0.4412528608080083,0.0567332980364574,0.1357305027802894,0.0385936691145792,0.3490767545571867,0.5697482146431684,0.0307410671113289,0.8311706891410477,0.7078558325233596,0.3592180570791141,0.166998935994491,0.8698211634652643,0.0136280779575596,0.4660927195538876,0.0268960686769274,0.1194707132414817,0.8558116224958454,0.0,0.0504025339275764,0.0268512759476997,0.0345428495674741,0.0,0.2040017873378138,0.4879583160662872,0.0726691003658652,CCN(CC)C(=O)C(Cl)=C(C)OP(=O)(OC)OC,0,4.37286998,CCN(CC)C(=O)C(Cl)=C(C)OP(=O)(OC)OC
7648,0.442371341210052,0.7385660615615818,0.0380925988242047,0.2599748291231336,0.5199652914893124,0.0732034674400587,0.007453274250487,0.0596224227987719,0.3491008949454909,0.3920863404924371,0.1789783616381572,1.0,0.4952044042420037,0.3609193841965762,0.1183224518952755,0.968003802160747,0.0242348363867545,0.4137548712359282,0.0345611608986907,0.0280895348853616,0.8565355436502271,0.0265648722283537,0.0366416885136376,0.1255494734098825,0.0628104440521866,0.0177966784073887,0.0348482125628209,0.4879195074493284,0.0,CCCCCCCCCCCCCCCC(=O)OCC(O)[C@H]1OC[C@@H](O)[C@@H]1O,3,1.403446441,CCCCCCCCCCCCCCCC(=O)OCC(O)C1OCC(O)C1O
2979,0.5747366169270751,0.7652562167627628,0.0234129733367643,0.2826923776601326,0.4299350863291483,0.0126340903972739,0.0116980411245573,0.0102629168962169,0.3545319008696638,0.3573270105762688,0.0375217126358162,1.0,0.5689112254311857,0.3565583691093668,0.2119252718469715,0.9468695607898407,0.0060587090966886,0.5197489808261564,0.0212424345827122,0.0976926566075609,0.7167824380612707,0.0378242468435383,0.0188213460686535,0.1868868354156586,0.1206974001869901,0.0201949843070893,0.0347353539667183,0.488312140176681,0.1518087532387189,Nc1c2c(nc3ccccc13)CCCC2O,1,3.085444648,Nc1c2c(nc3ccccc13)CCCC2O
7536,0.5740575814201019,0.748696135793546,0.0344701993309447,0.2844841595749894,0.4060124281091319,0.0607120692056787,0.008718867109294,0.0464279029760892,0.3472819628543741,0.4453213871346114,0.0276708903972746,1.0,0.6760649586698353,0.3592407650005273,0.2197872415685165,0.9596828122504454,0.01810381556811,0.4026110843079387,0.0312745819938578,0.0,0.855860360405461,0.0893048056219825,0.0371841248900244,0.0759714242132235,0.0737783374074686,0.0433351777668275,0.0348481873442233,0.487906693382659,0.098916519956249,O=C(O)C1C(=CCO)OC2CC(=O)N21,3,1.39960482,O=C(O)C1C(=CCO)OC2CC(=O)N21
3144,0.4422716529996593,0.7069623903746388,0.0104119242265286,0.3001564916299237,0.4382275618640963,0.0235816948864559,0.0093951338896125,0.0127756549743119,0.3473327980718571,0.3915253501829114,0.0963203294788042,1.0,0.4530308393938337,0.3587420459194157,0.1238849874213618,0.9573613045669928,0.0,0.4099043132184496,0.0094466694204486,0.0302896683678868,0.8565177476102721,0.0,0.0120639734016718,0.0241689381537739,,0.0,0.0348393148750364,0.4879542619425707,0.0,CC=CCC=CCCCCCCCCOC(C)=O,2,2.402085909,CC=CCC=CCCCCCCCCOC(C)=O
10091,0.5746863991746067,0.7462080189636934,0.0315168550446366,0.2968224561515521,0.4737674955014915,0.0479352866455109,0.0660274365847845,0.0174089971405052,0.34725235934842,0.4604122840700612,0.0103079165089854,1.0,0.6712237372935337,0.3572153460204745,0.2719869662575432,0.949708604688456,0.0119637443036252,0.4482338164095008,0.0285950324168028,0.0219728006738215,0.8566399392841754,0.025602933929826,0.0364079404045102,0.1858756457313604,0.0924424681570674,0.0112819549522427,0.2040017866964759,0.4879240054895846,0.050664734917663,Cc1cc(OC(=O)c2ccccc2OC(=N)O)ccc1Cl,2,2.087379581,Cc1cc(OC(=O)c2ccccc2OC(=N)O)ccc1Cl
2937,0.5818362155520418,0.9414063377713072,0.0772065955383122,0.0320192722610011,0.5243054861144196,0.0885426047373648,0.1359580286343122,0.0362398419583583,0.3449566427407217,0.4687777095906633,0.0145387629168595,1.0,0.7760809883626392,0.3568427220236578,0.3055830976560375,0.8461013239618268,0.0508686372244136,0.5238780602441422,0.076069036116449,0.106155529247865,0.9953594622066044,0.0213480304827035,0.0841599117628303,0.2163342108770546,0.0624004672958034,0.0104719470304945,0.174561080054338,0.4852275369519973,0.0902360110915929,O=[N+]([O-])c1ccc(C=Cc2ccc([N+](=O)[O-])cc2S(=O)(=O)O)c(S(=O)(=O)O)c1,3,1.633800581,O=[N+]([O-])c1ccc(C=Cc2ccc([N+](=O)[O-])cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
11130,0.4414736022257981,0.7520555021217393,0.0387933252835566,0.3292225513394657,0.4473354407513009,0.0623985551137706,0.0113979152555703,0.0265572198221877,0.349140313728619,0.3985098768902277,9.134120781371808e-05,1.0,0.5799494935237132,0.3569987357888762,0.2651205311079107,0.9487018856582352,0.0057403656146025,0.5383115262046858,0.0351969253425764,0.0530777646239325,0.8556477679187185,0.0308336656798019,0.0293651843882229,0.2001989720168019,0.1126041549345043,0.0104719470304945,0.0348123742528535,0.4879993306642241,0.0,O=C(c1ccc(O)cc1O)c1ccc(O)cc1O,2,2.304959969,O=C(c1ccc(O)cc1O)c1ccc(O)cc1O
3249,0.4399148352506266,0.7143027548100234,0.00365407074566,0.2852670979106559,0.372248449395975,0.011719501361781,0.0095688038243498,0.0124033920325368,0.3526363259991065,0.2772753956182747,0.0866528505501722,1.0,0.4323979238298481,0.3585153208982334,0.1156962358123661,0.9562163810755752,0.0,0.4987508939297006,0.0033153140209407,0.0,0.853476845858533,0.0161929921688284,0.0066702094960235,0.0859796355037645,0.0217606316467063,0.0060459814369954,0.0347525994460453,0.4882404320556158,0.0,CCCCC1C=C(C)CC(C)O1,3,1.35097124,CCCCC1C=C(C)CC(C)O1
5176,0.4410190128129907,0.937865652063158,0.0109622122369801,0.0212420868387024,0.4633802330775637,0.0335766908642588,0.1429067467134803,0.0134201716986649,0.3515893835361184,0.4690997890125588,0.0205244918101572,0.8673454856284293,0.7695253069718127,0.3571033292394949,0.2699557679647776,0.826988818228512,0.006668792743928,0.4502192875503328,0.0249959591242973,0.1221788406810258,0.8541194234556605,0.0154168328399009,0.0504518372666499,0.1144646203210209,0.0456588129002588,0.0052359735152472,0.204019381499182,0.4882696295082716,0.0,CCOP(=S)(OCC)O/C(=C\Cl)c1ccc(Cl)cc1Cl,0,4.575,CCOP(=S)(OCC)OC(=CCl)c1ccc(Cl)cc1Cl
12594,0.5735986525246954,0.937644346292812,0.0335952809833923,0.0296394343258265,0.4330264975829304,0.0581751581456451,0.1357930796869386,0.0312009842195639,0.3489697993209248,0.4781335099863255,9.134120781371808e-05,0.8261868484246948,0.6970065778554007,0.3574632362525284,0.201049718487642,0.8682185561179087,0.0134644906825802,0.4068060622156183,0.0340044180241015,0.0,0.8565591534041632,0.0063445084526332,0.043926897453862,0.0554548861723695,0.0024178479607451,0.0069812980203296,0.1650821870687503,0.4878959834740152,0.0725890344050349,COC(=O)CNCP(=O)(O)Oc1ccccc1,2,1.800847789,COC(=O)CNCP(=O)(O)Oc1ccccc1
11118,0.5737796803251614,0.7717745075498601,0.0378075575526039,0.2183257191993809,0.4647182680606317,0.0482206709712987,0.4201126132823995,0.0232019282217805,0.3468283177941839,0.4325250886573255,0.0205244918101572,1.0,0.8001058259307668,0.3572222057993146,0.3518995623626393,0.8652743098728023,0.0059250464290919,0.5504665558021871,0.0343025448537202,0.0605793367357737,0.8560001278718542,0.0162525480881163,0.0534847663002669,,0.2148250357403746,0.0034008645583099,0.9999738160783174,0.4879009305303234,0.123392339355778,CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I,3,1.943010205,CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I
10857,0.6057677551837701,0.7299560718719815,0.021481026940359,0.3485606529150593,0.4118268675358022,0.0235816948864559,0.0109158352172366,0.0325962518976691,0.3490250379110882,0.419003218878146,9.134120781371808e-05,1.0,0.6475142568860818,0.3572465955055824,0.1934751128207452,0.9500541668075948,0.0,0.4098055639726947,0.0194895925001346,0.0616637058756298,0.8565217844315378,0.0094099417609976,0.0317352976611794,0.0912074114891395,0.0190096627068851,0.0060459814369954,0.034840637986417,0.4879502654886942,0.2482761023728766,COC(=O)c1ccc(N=NN(C)C)cc1,1,3.60045557,COC(=O)c1ccc(N=NN(C)C)cc1
1936,0.5736635310828924,0.748264710036958,0.0150636394227914,0.2655365324492534,0.4071028462603533,0.0,0.0110520417347772,0.006170181927118,0.3548202121311528,0.3212938282102474,0.0556369048054322,1.0,0.4960293228111505,0.3571650770438893,0.1738084371775535,0.9497200086094224,0.0,0.5965125954585376,0.0136671395987859,0.1020828541743391,0.5972840561661173,0.0569761852590739,0.0128213076283628,0.1850286102216562,0.0768312661215753,0.0466713282758108,0.0174625786320325,0.5356685671365087,0.172383791997662,Nc1ccc2c(c1)C1CCCCC1N2,1,2.8354576560000004,Nc1ccc2c(c1)C1CCCCC1N2
10751,0.4422714383446648,0.9363705652602126,0.0104119242265286,0.2623018255404136,0.279370793332793,0.0235816948864559,0.0075109679495495,0.0127756549743119,0.3491119778861145,0.4082089654996799,0.0205244918101572,1.0,0.5453926297511543,0.3604107212244087,0.1524673386776728,0.9652594422885664,0.0,0.4116650915291504,0.0094466694204486,0.0,0.8565249010997186,0.0126890169052664,0.0121131958832641,0.0064543735329626,,0.0285333839648243,0.0348392785600873,0.4879543849899272,0.0,CC1(C)COC1=O,2,1.833190493,CC1(C)COC1=O
13172,0.440043950246338,0.7124983887677679,0.00365407074566,0.3541913599764969,0.3568115699228228,0.011719501361781,0.0111717892481814,0.0072497633910528,0.3523636428663026,0.3332026817932937,0.0103079165089854,1.0,0.4710602384416982,0.3570618677212147,0.1856911349071873,0.949116728060436,0.0,0.3750957831626211,0.0033153140209407,0.0,0.8535869943168573,0.0103605389184842,0.0062740443330727,0.0904101117817165,0.0048356959214902,0.0060459814369954,0.0347571616663695,0.4882213012292159,0.0,C/C=C/c1ccc(OC)cc1,2,1.851,CC=Cc1ccc(OC)cc1
4061,0.5744089420832268,0.9608413464033384,0.0722421267245986,0.0293733347284904,0.5903516543311357,0.1035764929175121,0.1359694291460544,0.0941133195631548,0.3466407824259618,0.466606821029339,0.1159616838698348,1.0,0.70820584393422,0.3572443390268852,0.2199799643962675,0.8451013799175805,0.0900270160555406,0.4441192448081797,0.0776422837233526,0.0207670701090875,0.8573634629713777,0.2818371988736016,0.0958985990645361,0.1624020560436923,0.1936003775848891,0.3048081509653307,0.1745511715866486,0.4878657569584042,0.1291083747921541,CC1(C)SC2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)OCOC(=O)C1N2C(=O)CC2S(=O)(=O)C1(C)C,3,1.774274569,CC1(C)SC2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)OCOC(=O)C1N2C(=O)CC2S(=O)(=O)C1(C)C
994,0.9965225047391308,0.936178730558782,0.0103010748431283,0.2750228486986702,0.3576103798846618,0.032587057488373,0.0109137390168471,6.257541731269304e-05,0.3532232310347515,0.4676885294464763,0.009205005846731,1.0,0.6778352537054728,0.3572436816768695,0.2430706918849769,0.9500825045225144,0.0116527067245972,0.630921330764346,0.0093460965140712,0.024880933399369,0.996615603298856,0.0109890109890109,0.0226528889479021,0.0554854058182344,0.0145070877644708,0.0060459814369954,0.0608762815353426,0.4131887713234163,0.1000295313400437,Nc1ccccc1C(F)(F)F,2,1.934164354,Nc1ccccc1C(F)(F)F
2186,0.442277200448423,0.7364810092215236,0.0184207921772006,0.2869405113726225,0.4465581253439834,0.0362157852837298,0.0111358921947084,0.0112589689847476,0.3473290667506786,0.4042384953351163,0.0190403006249754,1.0,0.527761742575071,0.357196118408019,0.2315884693229622,0.9497569951704392,0.0117990747112911,0.4115109011906496,0.0167130619062157,0.0,0.8556740130718176,0.0157544502136308,0.0180980192934498,0.1693921451772556,0.056942298091203,0.0130272794573251,0.0348405268496133,0.487938506552973,0.0,CC(C(=O)O)c1cccc(Oc2ccccc2)c1,2,2.481216823,CC(C(=O)O)c1cccc(Oc2ccccc2)c1
10948,0.5747370811797043,0.9377714562555344,0.0092915536728755,0.2519730520044406,0.4925562147256314,0.0237255842306579,0.0110454419946985,0.0620385159092274,0.3543068864622457,0.3679652321781887,0.055728576460387,1.0,0.4892488048264045,0.357200959263718,0.1363775965779597,0.949813994548272,0.0055595223406923,0.5209165967294256,0.0084301646881341,0.0858951583658691,0.7122984062625535,0.0261477517557235,0.0206892696575433,0.1355288533821705,0.0072535438822354,0.0413629552282381,0.0347354006292553,0.4883120826200334,0.1202513559228631,C[N+]1(C)CCN(CC(O)(c2ccccc2)C2CCCCC2)CC1,2,2.520374117,C[N+]1(C)CCN(CC(O)(c2ccccc2)C2CCCCC2)CC1
2769,0.5745819242363137,0.9354161816486558,0.008008867950672,0.2562989874025344,0.3168551800567041,0.0237255842306579,0.0040684261496166,0.0434076897427003,0.3524227979009702,0.3657462575845622,0.0205244918101572,1.0,0.4859751765821533,0.3635838703703491,0.0757326639680397,0.9814604349934009,0.0,0.5237180223388367,0.0072663924857671,0.0,0.7110139617689859,0.0,0.0128942802811457,,,0.0,0.0347353042753985,0.4883122430969013,0.1515762130331849,CC[N+](C)(CC)CCO,2,1.5772521000000002,CC[N+](C)(CC)CCO
3881,0.9956558031872004,0.7289949995274715,0.0268453453156238,0.2938494534917421,0.3209050782801613,0.0227245460207992,0.0051970144008275,0.0245795806836531,0.3491346873002219,0.4391173966931134,0.0091981840289764,1.0,0.8198573499008222,0.3623378084257029,0.2475739222282599,0.9756799925576366,0.0121123134570428,0.5659900419961743,0.0243566027908981,0.0,0.9950473818269698,0.0179449798006093,0.0304697531665153,0.0243960032341917,0.0239506741958061,0.0036275888621972,0.0608287508279616,0.4132596798688666,0.3944661831846134,NC1=NC(=O)N=CC1F,3,1.144764325,NC1=NC(=O)N=CC1F
10089,0.5741383334289123,0.7455194046281314,0.0012826857222035,0.3144150228678024,0.3445773226603101,0.0,0.0109506414583545,0.0138029579361154,0.3548489682697628,0.3040926368552988,0.0095658209163945,1.0,0.4760734024146611,0.3572318373341456,0.1850720862199947,0.950008698992496,0.0,0.4692152515662061,0.001163772202367,0.0843445057924737,0.7127966121325012,0.034062278533337,0.0070631041789092,0.086088332830788,0.0145070877644708,0.0322628756226146,0.0175116941693761,0.5355624879898306,0.1329498210087433,CN1CCc2ccccc21,2,2.027574649,CN1CCc2ccccc21
8388,0.5741498822570545,0.7539694222464253,0.0197034778994041,0.3236620020532568,0.4371535550646975,0.0362157852837298,0.0123766291322594,0.0302659663830657,0.3491209394131088,0.4661700967196315,9.134120781371808e-05,1.0,0.6006361414182789,0.3559627643124393,0.2249470791332643,0.9437468811787324,0.006048062309157,0.4616399892157736,0.0178768341085828,0.0543952754805582,0.8566283280598219,0.0220989586662641,0.0249912736791997,0.1553884303510767,0.0456588129002588,0.0112819549522427,0.0348410615802312,0.4879416925432329,0.0751528863105132,CN(CO)C(=O)Oc1cccc2ccccc12,3,1.63491883,CN(CO)C(=O)Oc1cccc2ccccc12
1091,0.442759715061191,0.9423164266829028,0.0135157069617371,0.0308263135296179,0.4267533335600001,0.0208265225705754,0.135964392269889,0.0085720004606992,0.3469164974636711,0.4038062916479304,0.0145387629168595,1.0,0.663201495326862,0.3574689430437683,0.3013333677275974,0.845016670002987,0.0097643157379881,0.5280511453456982,0.0152727142113108,0.0219728006738215,0.8550208060918781,0.0154752559391633,0.0249226100441119,0.1312883519701679,0.0140064392381388,0.0130272794573251,0.2040017869677862,0.4879910217687043,0.0,O=S(=O)(c1ccccc1)c1ccc(Cl)cc1,2,2.256515014,O=S(=O)(c1ccccc1)c1ccc(Cl)cc1
7930,0.9956564212938368,0.7644171722969988,0.0238959599358657,0.0579521041302018,0.5076416475101521,0.0466226224917591,0.1357082922044493,0.0221851392070158,0.347269873090001,0.4033069600194167,0.0270061070720892,1.0,0.6104752339274873,0.3567327695554057,0.2572017573201197,0.8483961941222117,0.0170180385689366,0.2668022022112293,0.0216806451033566,0.0,0.9952545892278571,0.0648952174834692,0.0295957623806661,0.3224077804027095,0.1708496111174341,0.0346741732603249,0.1745091683580452,0.4132595422440552,0.0,CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C/c1ccc([S+](C)[O-])cc1,1,3.13,CC1=C(CC(=O)O)c2cc(F)ccc2C1=Cc1ccc([S+](C)[O-])cc1
2061,0.5890894501227277,0.7509086364579455,0.017094558482947,0.2980628843843944,0.4930498412201951,0.023439002723562,0.0660274802049462,0.0259846652127261,0.3524439445600114,0.3871762567736753,0.0197823962175663,1.0,0.6267228852851445,0.3568669669578049,0.2430537195412335,0.9481712658859583,0.0,0.3761655341251061,0.0155097789192004,0.1237270676502861,0.853808174508679,0.0281895130535787,0.0321069251297451,0.2443813697426402,0.1434785131110482,0.0105804675147421,0.2040017873345666,0.4881693287305155,0.1111131702387863,COc1cc2c(cc1OC)C(c1cccc(Cl)c1)=NN=C(C)C2,2,1.972862444,COc1cc2c(cc1OC)C(c1cccc(Cl)c1)=NN=C(C)C2
142,0.5741375256410779,0.7255407598986742,0.0012826857222035,0.2853207715890359,0.4456798678805505,0.0,0.0111693598044037,0.0182478135485825,0.3544228896311577,0.2939054867592509,0.0383550131047673,1.0,0.443690277833299,0.357245710486381,0.1798437147026318,0.9500440341747894,0.0,0.5394031144707241,0.001163772202367,0.0550633054280542,0.712055739095077,0.0126890169052664,0.007012803993456,0.1450856817335461,0.0140064392381388,0.0139625960406593,0.0175114321016428,0.5355624785120027,0.0733350074542943,CC(Cc1ccccc1)N(C)Cc1ccccc1,1,3.174935222,CC(Cc1ccccc1)N(C)Cc1ccccc1
8307,0.5741381105988974,0.9391392059503768,0.0165996951641956,0.2424428951283058,0.4909536236506374,0.0360730931208359,0.011497735442481,0.049553926631528,0.3526543648178146,0.3877997830094082,0.0539597144001994,1.0,0.5553176505788997,0.3568719816124233,0.196610745223412,0.9481741391417744,0.0060587090966886,0.379040758600509,0.0150607927300156,0.1003490041253531,0.8538865267229686,0.1011224567298298,0.0265694881687249,0.2595173812370613,0.1700616527906663,0.0443920536426887,0.0347709494914516,0.488177558983958,0.0616719399434817,COc1ccc2c3c1OC1C(O)C=CC4C(C2)N(C)CCC341,2,2.728408186,COc1ccc2c3c1OC1C(O)C=CC4C(C2)N(C)CCC341
9899,0.5740533136697976,0.7275120213148022,0.0240582751044161,0.3179434593191013,0.4528347811181789,0.0371303743192227,0.0112689043299333,0.0479011137506748,0.3491248553245559,0.3408498737578006,0.0197823962175663,1.0,0.5580277244397915,0.3570083352590159,0.1687103093499485,0.948881012247046,0.0,0.5021074539017624,0.0218279125734092,0.085352973795941,0.8556514322047845,0.0063445084526332,0.0244163385290666,0.1385708991522688,0.017271424783737,0.0069812980203296,0.0348079725631592,0.488006449419153,0.07092806671472,CC(=Cc1ccccc1)CC(=O)N(CCO)CCO,2,2.244420625,CC(=Cc1ccccc1)CC(=O)N(CCO)CCO
12282,0.4422741011143554,0.745990452417287,0.0104119242265286,0.2812891289719254,0.5256315202317675,0.0235816948864559,0.011993416668161,0.0060968568336358,0.3491076104087877,0.4053966371983193,0.0678968903530615,1.0,0.462014138965208,0.356619935321852,0.203301339108546,0.946980500267768,0.0,0.4442707480921848,0.0094466694204486,0.0,0.8566143674838003,0.0273044592708731,0.0126751361850176,0.3382307987879051,0.1392216535605007,0.0182632529725724,0.0348393810970471,0.4879541537283344,0.0,CCC(C(=O)Oc1cc(C)ccc1C(C)C)c1ccc(-c2ccccc2)cc1,2,2.02706756,CCC(C(=O)Oc1cc(C)ccc1C(C)C)c1ccc(-c2ccccc2)cc1
335,0.442759161976529,0.9423159161989906,0.0135157069617371,0.0308264716344579,0.4153529947748593,0.0208265225705754,0.1359643694956392,0.0085720004606992,0.346941468065306,0.4030059766271525,0.0145387629168595,1.0,0.5900977026984663,0.3574706725132622,0.2693595999682514,0.8450167032772228,0.0097643157379881,0.527965400649872,0.0152727142113108,0.0,0.8550206758804022,0.0089724899003046,0.0190742226153269,0.1042948137152223,0.0072535438822354,0.0139625960406593,0.1745494769947888,0.4879910344767653,0.0,O=S(=O)(c1ccccc1)c1ccccc1,1,2.810091276,O=S(=O)(c1ccccc1)c1ccccc1
9075,0.4394281323837206,0.7701157017987548,0.008008867950672,0.2256016984223341,0.3738548572876559,0.0126340903972739,0.2093287381629459,0.0052246875684245,0.3541762894960891,0.3806039019969711,9.134120781371808e-05,1.0,0.6290768411273027,0.357455662372598,0.6008219974723268,0.9491687485075928,0.0,0.6261900425795097,0.0072663924857671,0.0195670613903706,0.7122316880052806,0.0195360195360195,0.0347310036455688,,0.1323839235092896,0.0034008645583099,0.5909314762363158,0.4883122384540546,0.0,Oc1c(Br)c(Br)c(Br)c(Br)c1Br,1,3.387917245,Oc1c(Br)c(Br)c(Br)c(Br)c1Br
1328,0.573701474309879,0.729107526114955,0.0151744888061917,0.2819688690233674,0.4235818728768713,0.0235816948864559,0.0110231029205063,0.0133465268276579,0.3490161299135007,0.4636012533487403,0.0482058353433089,1.0,0.5423110569309175,0.3571929656838266,0.1601402095404397,0.9497514353221276,0.006048062309157,0.461946449708686,0.0137677125051633,0.0308318529378149,0.8566156519783803,0.0094099417609976,0.0185516866552331,0.124571052568826,0.0349164124699611,0.0060459814369954,0.0348394317877421,0.4879539690170003,0.0722485169268404,CCCC(C)c1cccc(OC(=O)NC)c1,1,3.53880144,CCCC(C)c1cccc(OC(=O)NC)c1
5312,0.5959643730520809,0.7403263353442762,0.0170510105108968,0.1184521444577555,0.506082067912812,0.0,0.1356453612807209,0.0200863685077661,0.3544888022846304,0.3544885253978725,0.0182375323608216,1.0,0.7083383244456497,0.3572739702721503,0.3124121431943218,0.8493769275684963,0.0,0.5045162609835139,0.0245577486036529,0.0691129384217811,0.7337575471535214,0.0338795384133199,0.0518763791105576,0.216933470187305,0.0524684198321776,0.0158705322399236,0.2040193817628294,0.527606035918739,0.2067033060441774,Clc1ccc(CS/C(Cn2cncn2)=N\c2ccc(Cl)cc2Cl)cc1,2,2.167,Clc1ccc(CSC(Cn2cncn2)=Nc2ccc(Cl)cc2Cl)cc1
12573,0.4394282983862547,0.7399271517913459,0.008008867950672,0.2998070582574915,0.4325601542685581,0.0126340903972739,0.011207679254571,0.0052246875684245,0.3526352672509996,0.3302809779102238,0.0963203294788042,1.0,0.427001207241086,0.3570282966962745,0.132382267326495,0.9489374409124606,0.0,0.6029524578402039,0.0072663924857671,0.0,0.7122067312500896,0.0161929921688284,0.0058767686092297,0.1157856452545323,0.0239506741958061,0.0052359735152472,0.0347354048786023,0.4883121749342255,0.0,CCCCCCCCCc1ccc(C)cc1O,2,1.7678661169999998,CCCCCCCCCc1ccc(C)cc1O
6496,0.4434153461613035,0.9377620779949442,0.0528593202557453,0.031056817001503,0.5245564037379102,0.0934005651655366,0.1357850223086127,0.0198492817575011,0.3486662478955266,0.5787104080792151,0.0394734512273189,0.5786987358680682,0.6470811346507677,0.3566016449651842,0.2186858639574568,0.8694964631899483,0.015529392925784,0.468900265214867,0.0550061960094107,0.0,0.8546263062174593,0.0188198835219952,0.0607862178181617,0.2732653442923673,0.0726556814345314,0.012091962873991,0.1650939699984335,0.4879307866207848,0.0,CCC(=C(CC)c1ccc(OP(=O)(O)O)cc1)c1ccc(OP(=O)(O)O)cc1,2,2.154641015,CCC(=C(CC)c1ccc(OP(=O)(O)O)cc1)c1ccc(OP(=O)(O)O)cc1
2016,0.4428131730309317,0.9378647744802968,0.0177200657178487,0.0307400457252077,0.4543078459263633,0.0448711045117825,0.1357487607540881,0.0197440351815832,0.3515905638856847,0.5703555290248061,0.0466971620818418,0.8396960833814714,0.6286823670076217,0.3574605678059881,0.1767760933407414,0.8489790111733263,0.007764696462892,0.4688718435599601,0.0286884215441532,0.0214165510182173,0.8551103317470858,0.0103605389184842,0.0397213873245562,0.0722094974064672,0.0048356959214902,0.0060459814369954,0.1745026171791413,0.4881069668495937,0.0,CCCOP(=O)(OCCC)Oc1ccc(SC)cc1,1,3.667129152,CCCOP(=O)(OCCC)Oc1ccc(SC)cc1
9174,0.5744526242016941,0.7523088056470246,0.0106059106474791,0.1188461078485498,0.534688364668363,0.0118621935246749,0.1356458569796507,0.0626356263419521,0.3491442223565669,0.3460707309540821,0.0531787773437739,1.0,0.5588008898700406,0.3572102903502377,0.1879925423975448,0.8492499693315175,0.0,0.4940219606958377,0.0187101524757098,0.2384199830276859,0.8556432529115924,0.047151824466177,0.0348449912341355,0.3034233850036135,0.0841173820100242,0.0296156424732595,0.1745017034426179,0.4880209315442845,0.1427513643430189,CCCC(=O)c1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2,1,2.996408836,CCCC(=O)c1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2
3105,0.4394218540652983,0.9375019385503448,0.008008867950672,0.2438294360324615,0.3783765819301919,0.0126340903972739,0.0102752510552499,0.0119034857091006,0.3526103525578393,0.2659511369749824,0.0489479309358998,1.0,0.4428655862089076,0.3579423063714254,0.1328862608143502,0.9534483181831616,0.0,0.6064867767276529,0.0072663924857671,0.0289035036829259,0.7110144093715386,0.0976252164950461,0.0057199696602067,0.1038034652613759,0.0239506741958061,0.1414691501852567,0.0347353087761021,0.4883122643617542,0.0,CC1(C)C2CC=C(CCO)C1C2,2,2.271408218,CC1(C)C2CC=C(CCO)C1C2
6222,0.581575101994775,0.7295924515947775,0.020732793602407,0.3424465570287797,0.3724783011076846,0.0239002950862021,0.0106882730438424,0.0117182750457752,0.3473542141899765,0.4272624952071095,0.0103079165089854,1.0,0.6486260326555263,0.3574390845152594,0.2130450545961698,0.9509914493271356,0.0048868076169572,0.3794920912163634,0.0188107253820872,0.0530777646239325,0.9952009169101484,0.0094099417609976,0.0245508053836564,0.0777091382754388,0.0048356959214902,0.0060459814369954,0.0349594686851279,0.4852874484095368,0.1049642989132712,CCOc1ccc([N+](=O)[O-])cc1,2,1.704628815,CCOc1ccc([N+](=O)[O-])cc1
9251,0.4414130850275728,0.9381538656745838,0.0147667214315406,0.2434871660089749,0.4799087937956817,0.0244962839219488,0.0104301482252205,0.0172412916764642,0.3491275581506036,0.305500819680548,0.1053272617810641,1.0,0.459700137611629,0.3579502281077525,0.1511134508569681,0.9534835768947664,0.0,0.5207968429502781,0.013397747885275,0.0517788028056728,0.8556423288582539,0.0856592649070359,0.0117698520955079,0.2515949095178064,0.0729140408028952,0.0712807104712267,0.0348063258453169,0.4880126179022829,0.0,CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O,3,1.460041936,CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O
4423,0.5732465427449693,0.7460004421877234,0.0478433856568815,0.2856119461654048,0.4235309443312026,0.0616266582411716,0.0111637907168581,0.0337250812130998,0.3468475781039556,0.4345176520721354,0.0184810815636996,1.0,0.6566773582712002,0.3570541368515354,0.2188159774585282,0.9490387685970642,0.0178471370204482,0.5840926196353546,0.0434079847703884,0.0,0.8558353972402117,0.01366484520812,0.0342242108828653,0.1370246888917357,0.0791327782912249,0.0052359735152472,0.0348590525928236,0.4878636935733501,0.068010021056876,NC(Cc1ccc(O)c(C(=O)O)c1)C(=O)O,3,1.477507123,NC(Cc1ccc(O)c(C(=O)O)c1)C(=O)O
3432,0.4428342105974512,0.7429265343827834,0.0435994378352698,0.2638895343002491,0.526300338170312,0.0842937640921346,0.0074614518704254,0.0534915814161227,0.3485181238208614,0.4820312068913736,0.1699714293358973,1.0,0.5190792032193684,0.3609193839830522,0.1364443043927913,0.9680037934335312,0.0423244816155372,0.4138143274215439,0.0395574792119394,0.0280895348853616,0.8570074632805571,0.0394919525275693,0.0424519431191938,0.1238959497493171,0.0936448175713002,0.0136326563253229,0.0348721755423344,0.4878632678253127,0.0,CCCCCCCCCCCCCCCC(=O)OCC(O)C1OC(=O)C(=O)C1O,3,1.742504132,CCCCCCCCCCCCCCCC(=O)OCC(O)C1OC(=O)C(=O)C1O
5814,0.4414241359516078,0.7413143005915166,0.0147667214315406,0.2896616476877987,0.4259401545656711,0.0244962839219488,0.0112625984107351,0.0110708833688522,0.3491497988854518,0.3681338991888883,0.0090982735100735,1.0,0.5049650571239144,0.3571580630963518,0.2441408048257795,0.949578644015438,0.0060587090966886,0.5358153220997752,0.013397747885275,0.024338748829441,0.8556439254447643,0.0103605389184842,0.0117735583548878,0.1734561524712662,0.0575264994862477,0.0139625960406593,0.0348066511583323,0.4880114654707048,0.0,O=C(c1ccccc1)C(O)c1ccccc1,3,1.346840235,O=C(c1ccccc1)C(O)c1ccccc1
8067,0.5769766438134003,0.7033544698379057,0.0107009244046794,0.3199059409924722,0.2666720494210046,0.0,0.0051969175877617,0.0258805895575799,0.3252516600242519,0.298771409035945,0.0095658209163945,1.0,0.5193770890361756,0.3622699040171173,0.122756591326109,0.9755888367074922,0.0,0.5010304066562246,0.0097088773549325,0.0567212543406513,0.7230277284858116,0.0,0.0121844953368416,,,0.0,0.0177828774534076,0.5348755627725813,0.3276435712526138,CN(C)CCC#N,2,1.702966273,CN(C)CCC#N
7555,0.5746753486605611,0.9351987647987552,0.0,0.2591291967313087,0.5364586361930828,0.011091493833384,0.0077103481045731,0.0320751692839764,0.3524254231372973,0.3594184553792876,0.2479120048160983,1.0,0.3811899602184671,0.360948439017919,0.0872978118564133,0.9681563605558982,0.0,0.5186625607320456,0.0,0.0,0.5709106829640456,0.0,0.0073333198587524,,,0.0,0.0175632545374493,0.5354330757912226,0.0445277836872573,CCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCC,2,2.673832165,CCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCC
2399,0.5760771977078794,0.9356602589756308,0.0262554682396722,0.2583549671234372,0.4987018813629257,0.0363222990127356,0.0109930251045425,0.061662495915862,0.3524488890575508,0.3393662103167898,0.046996192344397,1.0,0.5833268073661662,0.3572325408791658,0.1620913307778862,0.9499514316586852,0.0,0.3842243583369326,0.0238214112533898,0.1420742281365924,0.8539938221928801,0.0541801761011571,0.039653464649007,0.1289297640826098,0.017271424783737,0.036156691974622,0.0347757663468138,0.4876970379122426,0.159625990026357,CCC1(CC(=NCCN2CCOCC2)NO)Cc2ccccc2O1,2,2.244253676,CCC1(CC(=NCCN2CCOCC2)NO)Cc2ccccc2O1
7004,0.574229715590395,0.7410556210017017,0.0049367564678635,0.2656489157986533,0.4723843205145481,0.011719501361781,0.0660274580740108,0.032559387698256,0.3524236385545021,0.3528249962325868,0.0678968903530615,1.0,0.5121525540005348,0.3571915251597148,0.1421745968011777,0.9496204535976952,0.0,0.3819206418428349,0.0044790862233077,0.0286317194552897,0.8536009637677222,0.01366484520812,0.0192695658650337,0.1711327407259834,0.0654095241471157,0.0052359735152472,0.2040017864433523,0.4882402800701478,0.0595892018763564,CCCCOc1ccc(C(CN(C)C)C(C)CC)cc1Cl,2,2.4728218980000003,CCCCOc1ccc(C(CN(C)C)C(C)CC)cc1Cl
2661,0.5748006832298291,0.7163331127517267,0.0358914467823986,0.0572573396723322,0.5357890350391304,0.0457741808823235,0.135688978278555,0.0529700973676409,0.3491459241069417,0.444568243915184,0.0466609714865643,1.0,0.6296487412604719,0.3582699379442169,0.1914977681844539,0.8488084548907516,0.0110929921398446,0.2623457148568865,0.0325640703291966,0.1109120065410784,0.9948848666596574,0.0218853168303595,0.0528624738440668,0.1686157703367462,0.0134928510614565,0.0279363433491913,0.1745082583923312,0.4879676926341043,0.1302100848318235,O=C(C[S+]([O-])Cc1ccco1)NC/C=C\COc1cc(CN2CCCCC2)ccn1,2,2.539,O=C(C[S+]([O-])Cc1ccco1)NCC=CCOc1cc(CN2CCCCC2)ccn1
11330,0.1399861842248086,0.7107266751989473,0.0,0.3588118368125467,0.2985561108916494,0.0,0.0111339040139483,6.257541731269304e-05,0.3418446365071382,0.2906658347491102,9.134120781371808e-05,1.0,0.3896827263819437,0.3570827253793518,0.2132312088260972,0.9492455577882488,0.0,0.6018648216271133,0.0,0.0,0.5759652626238891,0.0063445084526332,0.0,0.0511884289605477,,0.0069812980203296,0.0027537154316356,0.785551399392411,0.0,C=Cc1ccccc1,2,1.70974391,C=Cc1ccccc1
2804,0.5818331370342029,0.9361829270931412,0.0421663136641659,0.2654281791033327,0.4356428808801723,0.036995677846116,0.01112408484189,0.0151784905439973,0.3468508864244716,0.4986460492577311,0.038731355634728,1.0,0.6857472337599446,0.3570864876334502,0.2102943993913034,0.949286148572092,0.0321457747289215,0.5245980205068709,0.0382572152080601,0.0508776311414073,0.9953573692507508,0.0129655703950146,0.042013208581765,0.0659836393778577,0.0512502846513989,0.0045344860777466,0.0349789680894359,0.4852275401721315,0.1483788388271644,CC(C)(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,0,3.965626775,CC(C)(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
10577,0.5740556022234433,0.942331389530088,0.0332191848611413,0.0312170052721219,0.4581612049633521,0.0570423078543052,0.1359127593165516,0.0379236567854244,0.346789657312293,0.4625159702327829,0.0175316273635084,1.0,0.697350551166169,0.3570621503899998,0.2347477664397967,0.8463973809401079,0.0215904849018644,0.4159788987113965,0.0331495483198936,0.0551706017672559,0.8565880895091571,0.0247875770197997,0.0442251187824082,0.1065536916663341,0.0823457121221682,0.0134969023714203,0.174549958490818,0.4878744075940872,0.0697415172965792,CCOC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1C,2,1.771,CCOC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1C
4907,0.574768817383301,0.9376828799960056,0.0257289336685207,0.0310022072106544,0.5528511486493205,0.0685966887424405,0.1357525903582277,0.0763847653975647,0.3503699580408613,0.5284028120703439,0.1429506324291177,0.8167174447769329,0.5391903209279838,0.3609210920906819,0.1095467087480344,0.8493929299964561,0.007764696462892,0.4886395036209722,0.0359548140299204,0.0821603756424255,0.8546548158222823,0.0,0.0518417812757156,0.0422236816297504,,0.0,0.1745017117896817,0.4880561775081187,0.0386621773227005,CCCCCCCCCCCCCCCCSCC(COC)COP(=O)(O)OCC[N+](C)(C)C,1,3.318512879,CCCCCCCCCCCCCCCCSCC(COC)COP(=O)(O)OCC[N+](C)(C)C
5568,0.5895392118091707,0.7078018169771633,0.0301272788455828,0.2700969754380918,0.2393144360165433,0.0,0.1358643920335409,0.0052306613833438,0.348939431101894,0.3278152774870023,9.134120781371808e-05,1.0,0.6335518595653682,0.3670534232533985,0.149775445141149,0.8453310879548882,0.0,0.6743500924809933,0.0388606526463245,0.0,0.5902081150286164,0.0,0.0288745111204409,,,0.0,0.1745121527429795,0.5299226114312202,0.7295785601305268,NNC(=S)NN,0,3.691482612,NNC(=S)NN
11743,0.996522635509806,0.9361489550079786,0.008757101288624,0.2754096220866405,0.3728036323298302,0.0443065588501541,0.0097480267317349,0.0122879927188453,0.3524412068698767,0.4666477779714945,0.009205005846731,1.0,0.7608014670156391,0.358269273243686,0.2457101092679313,0.9551997076512054,0.0116527067245972,0.3925333588444716,0.0079452596038145,0.0536485676304989,0.9966161818111914,0.0088432731222457,0.0297729902232697,0.0511884289605477,0.0072535438822354,0.0046831970833925,0.0608762910342988,0.4131886683867828,0.1046150658102291,COc1cc(C(F)(F)F)ccn1,2,2.005241815,COc1cc(C(F)(F)F)ccn1
11410,0.5737679307446204,0.7138038850892164,0.0095251291593261,0.2743899382139804,0.4947020349831857,0.0,0.0107260498018113,0.0122777884369233,0.3524253392038712,0.316955044432395,0.1360681925609396,1.0,0.4323979238298481,0.3574272913957841,0.1170112397313279,0.9510175114908752,0.0,0.5916525944097792,0.0086420861694294,0.1026250387442671,0.5871712239674985,0.0103605389184842,0.0135831964795306,0.2155127081098208,0.048578036923063,0.0060459814369954,0.0174706177928044,0.5356425962748281,0.1065326882095649,CCC(C)CC(CC)Nc1ccc(NC(CC)CC(C)CC)cc1,2,2.141679664,CCC(C)CC(CC)Nc1ccc(NC(CC)CC(C)CC)cc1
9571,0.6089623678643357,0.7646484364646123,0.0465211108691779,0.3104887841072055,0.5522387699501458,0.0,0.0119573889409279,0.0407063917541088,0.3490334603201785,0.4706150198615205,0.0489479309358998,1.0,0.6106076076265726,0.3565302591524097,0.2389380109532504,0.9465563068501804,0.0,0.4975165692942742,0.0422082936728865,0.1016765843802512,0.8556900174299381,0.0697447312192233,0.0603473208073287,0.3402714695988525,0.1597554900748731,0.0249089338282699,0.0348056393812434,0.4880185079027425,0.3202980256230047,CCCc1nc(C)n2[nH]c(=O)nc2c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,1,3.152781488,CCCc1nc(C)n2[nH]c(=O)nc2c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
4940,0.4450248989476817,0.9368157216710468,0.0942576060492091,0.253097103098765,0.6163771504071466,0.2238120631769907,0.0068532879239616,0.1237746773371619,0.3468281044179025,0.4496542660885553,0.1626933351174754,1.0,0.5962623578719878,0.3613681780780246,0.1887109434455584,0.9698754377304905,0.1214726157339708,0.4127397472712163,0.085519297426411,0.2423173469430949,0.8591231909336342,0.0573148745997443,0.1192327527831014,0.1343113764838465,0.3487692005530841,0.0282641158685222,0.0349951452667369,0.4878629660272348,0.0,CC(=O)OC[C@H]1O[C@H](O[C@]2(COC(C)=O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O,3,2.132639371,CC(=O)OCC1OC(OC2(COC(C)=O)OC(COC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
3081,0.4435096624382251,0.7427782333273745,0.0119598566875828,0.3347987327398521,0.3605433610111396,0.0109284999221816,0.0115510967880715,6.257541731269304e-05,0.3490722227446898,0.4564623366152963,9.134120781371808e-05,1.0,0.5374817807329962,0.3566917369101937,0.2850461521222505,0.9471921647583008,0.0,0.4055485495967114,0.0108510982202187,0.0501023048547095,0.8580141835625549,0.0248015434555316,0.0126077199309318,0.1089770905201943,0.0239506741958061,0.0097483738157399,0.0348834952267495,0.4877830872930786,0.0,O=c1ccc2ccccc2o1,1,2.556257928,O=c1ccc2ccccc2o1
3116,0.5761588893883249,0.936825579844628,0.0195649161701538,0.2666004517161144,0.4953394109032113,0.0343675026457437,0.0660693785387521,0.0225668239047129,0.3545067329850891,0.4035128456932902,0.0375115899470802,1.0,0.7023969859348994,0.3567606450878642,0.2691661714893714,0.9474519957095918,0.0057442031551818,0.3790687443321945,0.017751117975611,0.0997555938536303,0.8558101052519816,0.0769879393392727,0.0461790600818718,0.1671776656466967,0.0794975898013985,0.0369165886235043,0.2040105808120231,0.4879883674245331,0.1138457857431178,CC1COC(Cn2ccnc2)(c2cc3cc(Cl)cc(Cl)c3o2)O1,2,2.548026843,CC1COC(Cn2ccnc2)(c2cc3cc(Cl)cc(Cl)c3o2)O1
5650,0.441406078178856,0.9351995349959168,0.0147667214315406,0.2643953112622965,0.2707471917108931,0.0244962839219488,0.0074912344406886,0.0182580713425923,0.3418214475473196,0.3305787114451266,0.0205244918101572,1.0,0.5193770890361756,0.3604372500824221,0.1178059883370762,0.965481319474682,0.0053748415262029,0.5340523311657372,0.013397747885275,0.0236892679203112,0.8546115807812463,0.0,0.0111573824384712,,,0.0,0.0348062010592025,0.4880127792623465,0.0,CC(C)(C=O)CO,2,1.504016111,CC(C)(C=O)CO
10347,0.574260672066764,0.9389107797846123,0.0719016607612977,0.2474677511312098,0.552425696159311,0.0987570325603943,0.0120032346648323,0.0805537746635182,0.3489008234325235,0.4348910073925408,0.0262783708670476,1.0,0.63899981442804,0.3564564469666607,0.2291136201285818,0.946122831930411,0.0692039395764095,0.5302596660726667,0.0652358973437976,0.0258894014028364,0.85601344499144,0.0572852996731268,0.0597169005118023,0.1295696862395795,0.5063421058595584,0.0189334132446765,0.0348442338947919,0.4879714848151326,0.0729615831328333,C=C1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(=O)/C(=C(/N)O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12,2,2.344808682,C=C1c2cccc(O)c2C(O)=C2C(=O)C3(O)C(=O)C(=C(N)O)C(=O)C(N(C)C)C3C(O)C12
6112,0.5740905531229894,0.7395696657873446,0.0150636394227914,0.2702394096211163,0.3566966470951285,0.0,0.1358644993158142,0.0052306613833438,0.3473427201251376,0.3301419628118329,9.134120781371808e-05,1.0,0.7307781027006954,0.3574487907482634,0.2810399965605735,0.8453269047310855,0.0,0.6189217448672701,0.0251935130475386,0.0,0.5979730811808598,0.0125062767852494,0.02367338628458,0.064841172515822,0.0239506741958061,0.0060459814369954,0.2040017848768137,0.535656213883213,0.2083005060570819,NC(=S)Nc1ccccc1Cl,0,4.608309716,NC(=S)Nc1ccccc1Cl
6690,0.5956294539942666,0.7098932753915289,0.0113541439854312,0.3671003366172561,0.2469459154093756,0.0,0.0081321113416558,0.0103709377474063,0.3548215227624614,0.309605070597467,0.0103079165089854,1.0,0.5686047385017109,0.3597186714643047,0.1739051710453211,0.9624104746319836,0.0,0.5632264980317427,0.0103015391246565,0.0271096853185327,0.716660588070784,0.0,0.0129428824639146,0.0182557251738753,,0.0081115352902942,0.0187706709309232,0.527657130762173,0.4060428822152786,Cc1cc[nH]n1,2,1.946008708,Cc1cc[nH]n1
7754,0.5736040305140955,0.7659823948301927,0.0328945545240404,0.2806580852711929,0.5149153869156665,0.0706023924964739,0.0113392732664244,0.0328640081209469,0.3488642143904945,0.4561742051968425,0.0394734512273189,1.0,0.6019902695697988,0.3570309041331231,0.2105238131023567,0.9489473966842328,0.0177241211403831,0.4094410034127393,0.0298450099674933,0.0741850750241978,0.8569166655342396,0.043888557135625,0.0445418446499078,0.1726031274523455,0.2724869961466239,0.0160717118851978,0.0348672940782412,0.4878610700170748,0.0482314240800397,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc2c1OCO2,2,2.514158802,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc2c1OCO2
12592,0.5771293936078445,0.7562755035794685,0.0410815732694629,0.2795358862204343,0.5267010038895509,0.047020697610018,0.0113084978748007,0.0687690042124744,0.3488481197896638,0.4595842296783721,0.0381721365734523,1.0,0.6325086176374719,0.3568389141804574,0.1780213689398148,0.9482164324640991,0.0,0.3763003641948786,0.037273037481367,0.1381975967031039,0.8565755459803706,0.0362504774206635,0.0591257938946699,0.1840651018920779,0.115754087992646,0.0216259030617846,0.0348441823542186,0.4879279171167348,0.2306699265814395,CCOC(=O)N(C)C1CCCN(c2nc3cc(OC)c(OC)cc3c(=N)[nH]2)C1,2,2.590458399,CCOC(=O)N(C)C1CCCN(c2nc3cc(OC)c(OC)cc3c(=N)[nH]2)C1
12202,0.9965231592626174,0.9361524147486322,0.0113541439854312,0.2284374438382879,0.4386921848738424,0.032587057488373,0.2092162091301779,0.0101390340728975,0.3529959437989751,0.5012050032542795,0.009205005846731,1.0,0.8725377813180039,0.3573573334776953,0.4866029821590776,0.9497525910968948,0.0119117249191058,0.5749301193161339,0.0103015391246565,0.0,0.9966166391610324,0.0534290731485759,0.0539079585017937,,0.1578272880352551,0.012526341759891,0.5909052763963314,0.4131886293002003,0.1507269510614239,FC(F)(F)c1nc2c(Cl)c(Br)c(Cl)c(Br)c2[nH]1,0,5.079958335,FC(F)(F)c1nc2c(Cl)c(Br)c(Cl)c(Br)c2[nH]1
6876,0.5740620963090388,0.937861126046237,0.0184524634296007,0.0145623773669287,0.4821573528641304,0.0349166173374361,0.1437325312992191,0.0358073183746784,0.3489242325067529,0.3973935013820263,0.0307410671113289,0.9061841366037484,0.6928978565470579,0.3570662153158409,0.2177019859852821,0.8231204762537302,0.0054260711863822,0.5217032121679528,0.0408792945528995,0.0269568595487852,0.8558693934611734,0.0549442366136861,0.0458134551552171,0.1308212357994007,0.0526785284123378,0.022339848892235,0.1749161093564235,0.4879716171930657,0.0630307431492451,CCP(=S)(OCC(C)C)SCN1C(=O)c2ccccc2C1=O,1,3.678138243,CCP(=S)(OCC(C)C)SCN1C(=O)c2ccccc2C1=O
8814,0.4422733904052878,0.7079050572939919,0.0104119242265286,0.2839396580743548,0.5722322444272366,0.0235816948864559,0.0081681062925215,0.0127756549743119,0.3490797638726417,0.3900088333363585,0.3062430742527653,1.0,0.4024277191474842,0.3607124438510593,0.0983296221200819,0.9669984495111122,0.0,0.4102271676952386,0.0094466694204486,0.0280895348853616,0.8565195888898902,0.0,0.0124556053892943,0.1114878605493273,0.0021617465451594,0.0,0.034839394069125,0.4879539901301686,0.0,CC(C)CCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC(C)C,2,2.290459432,CC(C)CCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC(C)C
1932,0.5736099592236215,0.9361332671267188,0.0299412102377323,0.2560468597007944,0.452452128462168,0.0480779788084048,0.0109117558428206,0.0235261407289649,0.3472412954017717,0.4617510814971474,0.0494053556534848,1.0,0.5887045017405897,0.3572750637609572,0.1777548500089813,0.9501811582860026,0.0233449944267163,0.4342629362952845,0.0271654603904383,0.0,0.8565846228226109,0.0063445084526332,0.0304064426838924,0.0758914497598665,0.0305022958324329,0.0069812980203296,0.0348571610921161,0.487863217020628,0.0654700940455633,CC(C)(C)C(NC(=O)OCc1ccccc1)C(=O)O,2,2.387522439,CC(C)(C)C(NC(=O)OCc1ccccc1)C(=O)O
5609,0.5740447466862573,0.7051430196949446,0.0173004216235475,0.3000467604039619,0.4972879069829898,0.0252681807945478,0.0089583387442999,0.0485456304750277,0.3524254229996795,0.2621154065605505,0.1429506324291177,1.0,0.455421791715513,0.3591371995709525,0.1003778389441341,0.9592940044316944,0.0,0.5473251155511853,0.0156965571739013,0.0572634389105794,0.7119446522846219,0.0,0.0185968638475323,,,0.0,0.0347445906751225,0.488260854919895,0.0541606347269916,CCCCCCCCC=CCCCCCCCCN(CCO)CCO,2,2.440717384,CCCCCCCCC=CCCCCCCCCN(CCO)CCO
1117,0.4422707242144934,0.712303454011587,0.0104119242265286,0.2787322659199049,0.4607714474496603,0.0235816948864559,0.0109776280897616,0.0127756549743119,0.3491032531311892,0.3978552416716945,0.0686389859456524,1.0,0.4643473538548384,0.3572493953025751,0.1547880611642745,0.9500567405832472,0.0,0.4106507416108412,0.0094466694204486,0.0,0.8565185351154639,0.0063445084526332,0.0124775422848573,0.1469625734273392,0.0174582062349805,0.0069812980203296,0.0348393077676639,0.487954253222824,0.0,CC(C)=CCCC(C)CCOC(=O)Cc1ccccc1,3,1.5633291740000002,CC(C)=CCCC(C)CCOC(=O)Cc1ccccc1
2243,0.573604428131304,0.9349823511884094,0.0359983372592489,0.2704745686886828,0.5542659375633756,0.0707450846593678,0.0117032103899797,0.0371850344221824,0.3488756128025733,0.4309832747128596,0.0886045891416749,1.0,0.5593942668915434,0.3567506539252714,0.1843800824740781,0.947624304911814,0.0292086899101674,0.4132636553661019,0.0326610513460605,0.0764274382047323,0.8572012449984089,0.0242925142847023,0.0435046592030188,0.2671721900680694,0.2467789557730278,0.0099729615734309,0.0348766424785081,0.4878635158458269,0.0380245830344366,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1/C=C/C(=O)OC(C)(C)C,2,2.714054332,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1C=CC(=O)OC(C)(C)C
8800,0.9978488478620606,0.9756391470716688,0.0104119242265286,0.2347478968181643,0.5145048202979775,0.1647922773360726,0.0091260141918847,0.0489541634323535,0.3469672970808481,0.5727973399418819,0.0725920905252065,1.0,0.6977778909450001,0.358862877340303,0.2510506510657811,0.9578426062012394,0.0599115311435105,0.414544972758865,0.0094466694204486,0.0243809785274503,0.9978153633907568,0.0,0.085625219807553,0.0177260087169334,0.0145070877644708,0.0,0.06095601356238,0.4130512733507711,0.0,C=C(C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,2,2.140810624,C=C(C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
516,0.4422717906961184,0.9363440043578014,0.0104119242265286,0.2551269903501523,0.4235947032314042,0.0235816948864559,0.0097434143273452,0.0117588753081838,0.3490310225572687,0.3925368508970654,0.0878624935490841,1.0,0.463089744505385,0.3583914526912123,0.1282523216128265,0.9556433195264004,0.0,0.4125281520161392,0.0094466694204486,0.0258894014028364,0.8566108069901965,0.0109890109890109,0.0122360494780134,0.0780688296438791,0.0256924896526316,0.0128254634190825,0.0348393166069733,0.4879543329359112,0.0,CC1=CCC(C(C)(C)OC(=O)C(C)C)CC1,3,1.475853196,CC1=CCC(C(C)(C)OC(=O)C(C)C)CC1
5362,0.5742609819843023,0.938907394802354,0.0693996318216908,0.2454050184596116,0.552425696159311,0.0972132388151963,0.0114210633368635,0.0820472257802386,0.3471351178676186,0.4233534770575922,0.0452273302842094,1.0,0.6336886891466541,0.3569200917219278,0.2158540572947967,0.9483765114160476,0.075810260963719,0.5257596529450714,0.0629658231712792,0.0258894014028364,0.8563604869489156,0.0572852996731268,0.0597169005118023,0.1295696862395795,0.5063421058595584,0.0217539019827372,0.0348576752228335,0.4879709071925754,0.0729615831328333,CC1c2cccc(O)c2C(=O)C2C(=O)C3(O)C(=O)C(C(N)=O)C(=O)C(N(C)C)C3C(O)C21,2,2.417364218,CC1c2cccc(O)c2C(=O)C2C(=O)C3(O)C(=O)C(C(N)=O)C(=O)C(N(C)C)C3C(O)C21
282,0.4422721170601005,0.7124290232170096,0.0104119242265286,0.3125176476915909,0.5244215311867525,0.0235816948864559,0.0103629312805509,0.0127756549743119,0.3490563918396215,0.3915184798375639,0.1474032059846629,1.0,0.4337768696942304,0.3582820313785391,0.1325893879379425,0.9551109954263104,0.0,0.4148784422650708,0.0094466694204486,0.0280895348853616,0.856519471020265,0.0,0.0124374014698078,0.2008234973436891,0.0271044078638297,0.0,0.0348393518353558,0.4879541224720037,0.0,CC(C)=CCCC(C)=CCCC(C)=CCCC(=O)OCC=C(C)CCC=C(C)C,3,1.648519386,CC(C)=CCCC(C)=CCCC(C)=CCCC(=O)OCC=C(C)CCC=C(C)C
1562,0.5765179169836554,0.7676363459245951,0.025127179872919,0.310657669067061,0.457237621033659,0.0118621935246749,0.009528307037727,0.0221368770507047,0.3489019633499118,0.4464695683078977,0.0394734512273189,1.0,0.6123709832450348,0.3584701894059037,0.1978653563774902,0.9563959947946976,0.0,0.4698188799145915,0.0227977227420484,0.0806509566098299,0.8558590630908596,0.0276419261339603,0.0326770167692668,0.1295573010808634,0.0668855020008918,0.0078247811925409,0.0348151303791313,0.4879704980352688,0.2063184070407871,CCCCNC(=O)c1cnc2cccc(C)n2c1=O,1,3.015877582,CCCCNC(=O)c1cnc2cccc(C)n2c1=O
5723,0.4392072311853401,0.7058326074674958,0.00365407074566,0.0483797323954953,0.2680811909648863,0.0101813103934934,0.6410143833907396,0.0183398977577138,0.3524415397288256,0.2873645658294222,0.0387340756521528,1.0,0.5369400611835722,0.3673770751029814,0.1636978747368462,0.490600008204371,0.0179464589061778,0.4148949697585499,0.0033153140209407,0.0,0.8530304413676458,0.0,0.0192769758342276,,,0.0,0.1399337266331129,0.4883781085378383,0.0,C[SiH](C)O[SiH](C)C,2,1.474854303,C[SiH](C)O[SiH](C)C
5953,0.440490783072281,0.7157933042946575,0.0172291613056473,0.2838900060376925,0.4289880263307951,0.0468780054471241,0.010693289103938,0.0391185845952413,0.6342743406011095,0.3680794678573809,0.0181052058123334,1.0,0.5570410521950523,0.3574502664971846,0.1998520517501386,0.9509641495199892,0.0,0.3829685116802501,0.0156319031626587,0.0265388823119662,0.8540105429832875,0.0310816167554526,0.0259749547591057,0.1395265732039424,0.0222338363809502,0.0165179284674899,0.034782627259215,0.4881899438788915,0.0,c1cc(OCC2CO2)cc(OCC2CO2)c1,2,1.936889105,c1cc(OCC2CO2)cc(OCC2CO2)c1
1321,0.5732457587516537,0.9361275896158956,0.0250677962746689,0.243099875874697,0.317210173027602,0.0244962839219488,0.1355731074483469,0.0221652694782792,0.3472626444090721,0.41682220495101,0.0364443961853925,1.0,0.6775642232992325,0.3609224783996643,0.1472090146043337,0.8507293330804687,0.0166339166881091,0.5844132752075749,0.036680375711643,0.0207670701090875,0.8556552893709767,0.0,0.0223385467750767,,0.0145070877644708,0.0,0.1744982636747214,0.4879529729046107,0.1184375208932223,CC(C)(S)C(N)C(=O)O,3,1.383527319,CC(C)(S)C(N)C(=O)O
6372,0.6027247851354149,0.9414251990838004,0.0673845483877352,0.0320190999332457,0.6273731539390521,0.0641810172885227,0.1359585474633211,0.0262860389827854,0.3449566408888679,0.4608205437847512,0.0145387629168595,1.0,0.6749222080838803,0.3559416818550242,0.2949333789897525,0.8461006898444224,0.0200862138970232,0.5280137495876469,0.0671575582335086,0.1911424020551982,0.8553488768836476,0.0742829541305596,0.0826530002817724,0.6398347272954537,0.2534159845794768,0.0378041721585601,0.1745610994848075,0.4878236837961862,0.1329032870737263,O=S(=O)(O)c1cccc2c(N=Nc3ccc(N=Nc4ccc(Nc5ccccc5)c5c(S(=O)(=O)O)cccc45)c4ccccc34)cccc12,3,1.837392855,O=S(=O)(O)c1cccc2c(N=Nc3ccc(N=Nc4ccc(Nc5ccccc5)c5c(S(=O)(=O)O)cccc45)c4ccccc34)cccc12
2894,0.1394627052080059,0.7282883580560932,0.0,0.2829756013453324,0.3394917832241124,0.0,0.011008005853608,6.257541731269304e-05,0.3526128106300751,0.2837302863011042,0.038731355634728,1.0,0.3818379285883065,0.3572034588031976,0.1540003174855146,0.9498360656993432,0.0,0.599840950337129,0.0,0.0,0.57594894468991,0.0051802694592421,0.0,0.0785568739208263,0.0145070877644708,0.0069812980203296,0.0027225774133348,0.7857446807889441,0.0,CCC(C)c1ccccc1,2,1.777575687,CCC(C)c1ccccc1
724,0.5740438228360059,0.7051368272263712,0.0092915536728755,0.3086964779120626,0.3675499466602041,0.0126340903972739,0.0060664512499344,0.0367047201832398,0.3524254269887918,0.2529970926431925,0.0584224106444807,1.0,0.4705552488144207,0.3618790308696062,0.0868531686188246,0.9727820997379524,0.0,0.5436607748942663,0.0084301646881341,0.0286317194552897,0.7118966630949584,0.0,0.0128951138475828,,,0.0,0.0347353114013321,0.4883122160816748,0.112834703227554,CCCCN(CCO)CCCC,2,2.208603777,CCCCN(CCO)CCCC
5395,0.4434054453627694,0.9409826227696144,0.0215245749124091,0.0322162034117015,0.3570856179477237,0.0320905086442613,0.1359165678652001,0.013174307200049,0.3457896678602566,0.4489745107539415,0.0175316273635084,1.0,0.6625478171066529,0.357227751857038,0.2350418788458566,0.8461937538847574,0.0100431069485116,0.5655537697163335,0.0225391066970779,0.0,0.855024566548676,0.0109890109890109,0.0238713740028739,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.1745516880073639,0.4879635881879853,0.0,Cc1ccc(S(=O)(=O)O)cc1,2,2.16416375,Cc1ccc(S(=O)(=O)O)cc1
2768,0.5740536353590342,0.7528899617594222,0.0190027514400522,0.3004409183015021,0.4821574460676583,0.047020697610018,0.0109487544324151,0.0457808570883194,0.3491342867930923,0.4249706854435774,0.0474637397507181,1.0,0.5595048250491095,0.3572317566896932,0.161864024162674,0.9498523495518904,0.0,0.3766511059753774,0.0172410696646971,0.0816021877400204,0.855707524716771,0.0131803204529878,0.0322932897612416,0.1455098693223585,0.0737783374074686,0.0045344860777466,0.034813138620122,0.4879979632577517,0.0631154062473363,COc1cc(C(=O)N2CCCCCCC2)cc(OC)c1OC,1,3.3737463830000003,COc1cc(C(=O)N2CCCCCCC2)cc(OC)c1OC
4659,0.4416231305823459,0.9369358471268452,0.0171697777073972,0.2642797921708936,0.4197582999305325,0.0354438884111308,0.0112408953516347,0.017416985492716,0.3473022222775492,0.389990956317819,0.0375217126358162,1.0,0.5471564197897221,0.3570230872477583,0.250943916183824,0.9488774242231448,0.0055595223406923,0.3938263680556981,0.0155780248199565,0.024338748829441,0.8558672100342956,0.1202502396131447,0.0183163346079022,0.1332316020736864,0.0688376228619024,0.0695871699857784,0.0348179703267988,0.4879714734670684,0.0,CC(=O)c1ccc2c(c1)C(=O)C1(CC1)O2,3,1.570201582,CC(=O)c1ccc2c(c1)C(=O)C1(CC1)O2
22,0.4399859973433251,0.7115208614106429,0.011662938696332,0.2885933980917556,0.3558880310832987,0.0243535917590549,0.0106780893333836,0.0180738940167127,0.3526117221298913,0.3324644551192042,0.0193148488112453,1.0,0.5166354281350026,0.3574631048719557,0.1736025978597336,0.9510660016133524,0.0,0.3840609628260073,0.0105817065067078,0.0,0.853717141184338,0.0063445084526332,0.0122722652896461,0.0664144256040311,0.0072535438822354,0.0069812980203296,0.034757218248722,0.4882128583205326,0.0,CC(CO)Oc1ccccc1,2,1.730608242,CC(CO)Oc1ccccc1
8793,0.4402089130954467,0.9386208082737084,0.0146162829826401,0.0255669136844058,0.4639385670334938,0.0407252415739739,0.6411127935586289,0.0346789758198355,0.3416414901951035,0.4252217738666168,0.0387340756521528,1.0,0.6301908417243794,0.3604377152834059,0.2340807712011776,0.4903773690822147,0.0339897604109357,0.4482284203854255,0.0132612560837628,0.0,0.8540021509792407,0.0,0.0564580890744352,,,0.0,0.1399654515564189,0.4883255392915085,0.0,C=C[Si]1(C)O[Si](C)(C=C)O[Si](C)(C=C)O[Si](C)(C=C)O1,3,1.537352497,C=C[Si]1(C)O[Si](C)(C=C)O[Si](C)(C=C)O[Si](C)(C=C)O1
5042,0.5732481178945588,0.9365979388384594,0.0699182485797422,0.2593564769702444,0.5736158864090221,0.1095619448866825,0.0121292784839958,0.0687185469461281,0.3471790666251191,0.4150876320201332,0.1024303056881833,1.0,0.6027458699619275,0.3564264686810907,0.220535728459175,0.9459055198020446,0.0709841608113056,0.5147409263862937,0.0634363606975449,0.2080551859466136,0.8560906755225763,0.0704416925742328,0.0608786163739777,0.3139506977054661,0.469973181206831,0.027682968846816,0.034854638775294,0.4879714647838675,0.0305781964272744,CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](OC2CC(N)C(O)C(C)O2)C1)C(=O)c1ccccc1C3=O,0,4.961993255,CC(=O)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1ccccc1C3=O
4648,0.4417175925917791,0.7390291444496268,0.0445456165007224,0.2597373907314668,0.4480649394073968,0.0849038642348394,0.0089284944848982,0.0587502535335605,0.3524341033744692,0.3944919357162639,0.045400550905383,1.0,0.5876014867630284,0.359156726077773,0.1768934509274778,0.9593685812544608,0.0435940180033024,0.3734753105466889,0.0404159408056607,0.0,0.8552612122037214,0.0243376198443245,0.043536655820941,0.1177755040653979,0.1042513645624048,0.0089671774629896,0.0348287720956863,0.4879822458977051,0.0,OCC(O)C1OC(c2ccco2)OC(CO)C1O,2,1.938256133,OCC(O)C1OC(c2ccco2)OC(CO)C1O
3679,0.443279112168172,0.9356499919627492,0.0416476969061145,0.2541766472732654,0.593428653489758,0.0943267795458238,0.0116446961242393,0.0509148936453098,0.3488886148917106,0.4340363419293731,9.134120781371808e-05,1.0,0.5445236872335805,0.357266936179467,0.2479517698091981,0.9501164831710992,0.0290750272425708,0.4155351428376614,0.0377866776817944,0.0,0.8574896281248884,0.0207210778369684,0.0505332612341625,0.4218681266981289,0.0769639619211608,0.0279251920813186,0.0348955924031327,0.4878635336075454,0.0,O=C(OCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)COC(=O)c1ccccc1)c1ccccc1,2,2.678685817,O=C(OCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)COC(=O)c1ccccc1)c1ccccc1
8103,0.4394280711152913,0.7399247013551876,0.008008867950672,0.3025962563646286,0.3991267845129463,0.0126340903972739,0.0112002301041105,0.0052246875684245,0.3526356385048596,0.3301413994981843,0.0678968903530615,1.0,0.4404498856054729,0.3570282971030007,0.1423386076392617,0.9489374436030452,0.0,0.6029533007475567,0.0072663924857671,0.0,0.7122065338449628,0.0161929921688284,0.0058745907946098,0.1137317763886171,0.0239506741958061,0.0052359735152472,0.0347353975331489,0.4883122003048755,0.0,CCCCCCc1ccc(C)cc1O,2,1.922255965,CCCCCCc1ccc(C)cc1O
3065,0.4394240827285345,0.7094608975124742,0.008008867950672,0.2685301268968558,0.4198230959190326,0.0126340903972739,0.008094595038427,0.0113950958760366,0.35242106179274,0.2465134962871375,0.1082956441514275,1.0,0.4016560618198229,0.3601444876856203,0.0889770021430274,0.9642064895897496,0.0,0.6869923079885668,0.0072663924857671,0.0,0.7113019666158119,0.0,0.0058145986540705,0.120578974019125,0.0441279745030965,0.0,0.0347353469533481,0.4883122307760215,0.0,CC(C)CC(O)CC(CC(C)C)CC(C)C,3,1.3586907,CC(C)CC(O)CC(CC(C)C)CC(C)C
11981,0.5738847966899956,0.7433803336170131,0.1061659969516419,0.2558320088719755,0.5493341673027308,0.1100484574334937,0.0073574560207499,0.1256786110035504,0.3524456211000298,0.374041185354408,0.1453197626093343,1.0,0.6412302538557196,0.3607122429426224,0.1341147589353195,0.966969533031336,0.0915025250976074,0.5181586852676365,0.0963237010829546,0.0814948914008186,0.8544326186182443,0.0518808015858264,0.0859200574739318,0.1561774267623193,0.3263256714425274,0.022554550327685,0.0348335849599535,0.4881013756435552,0.1724221931154287,NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(N)CC1O,3,1.794738931,NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(N)CC1O
5542,0.5747636484226735,0.753191719360357,0.0210178348740078,0.3167921497759053,0.5156723409214511,0.0354438884111308,0.0110700225687616,0.056905645570795,0.3488981322845876,0.3819736120006074,9.134120781371808e-05,1.0,0.6042459592881583,0.357240115351586,0.2182301238024629,0.9500438711331086,0.0,0.4962057463702939,0.0190693414270576,0.0821443723099485,0.8558541775642715,0.0342161428371887,0.0409858851743898,0.2538728536750623,0.0624063800223332,0.0268094797289497,0.0348178106855587,0.4879708783383362,0.1620618610752831,O=C1c2ccccc2N(C(=O)CN2CCOCC2)CN1c1ccccc1,2,2.199456198,O=C1c2ccccc2N(C(=O)CN2CCOCC2)CN1c1ccccc1
5954,0.4422713141606351,0.7399398802741729,0.0104119242265286,0.3118954281948868,0.3605433610111396,0.0235816948864559,0.0109557391334729,0.0060968568336358,0.3491639902596982,0.3965642917151147,0.0190403006249754,1.0,0.5369683939207525,0.3572328794531403,0.2400777004022874,0.9499355326826544,0.0,0.4435836119112499,0.0094466694204486,0.0,0.8566102075321089,0.0248015434555316,0.0126077199309318,0.1089770905201943,0.0239506741958061,0.0115995700051122,0.0348392956206279,0.4879543988503676,0.0,O=C1CCc2ccccc2O1,2,2.006381045,O=C1CCc2ccccc2O1
6036,0.4422726790576783,0.935205223816726,0.0104119242265286,0.2657195401596272,0.3992312400429033,0.0235816948864559,0.0109651998128157,0.0117588753081838,0.3473190363478752,0.3919009748307351,0.0484803835295788,1.0,0.4960293228111505,0.3572400902750436,0.1710030954837681,0.9500139201014473,0.0055595223406923,0.4121395585901352,0.0094466694204486,0.0583792032532485,0.856608363783589,0.0063445084526332,0.011989869620585,0.0554321533585629,0.0036267719411177,0.0069812980203296,0.0348393237174983,0.4879543462387663,0.0,CC(=O)OC(C)(C)Cc1ccccc1,2,1.76537048,CC(=O)OC(C)(C)Cc1ccccc1
13257,0.5956303232429245,0.9378579015897738,0.0175142025772481,0.0157233931166901,0.4232169467419685,0.0223844605761725,0.1437071429019767,0.0305607873447409,0.3513586120419387,0.3758585094538759,0.0252002901128409,0.9007147849022199,0.8213470219091239,0.3637786975037111,0.2459880915562536,0.82349942131655,0.0056513233957859,0.5260381776206682,0.0592589931933693,0.0622072743309023,0.8535447189822958,0.0155408083777263,0.0587779793153955,0.0233287394257254,0.0072535438822354,0.0257489022073329,0.1749170601853537,0.4882536012258793,0.1583518798149266,CCSc1nnc(CSP(=S)(OC)OC)s1,2,2.073,CCSc1nnc(CSP(=S)(OC)OC)s1
10276,0.5751920844879048,0.7688740881823332,0.0112432946020309,0.2789353637063612,0.496255692719895,0.0126340903972739,0.0121558018998294,0.0413215328945594,0.3524353720703578,0.3449519709549728,0.0573039725219291,1.0,0.5127173950789335,0.3562643316061231,0.176167844548725,0.9452702609850706,0.0,0.4459763371951978,0.0102009662182791,0.1843917596967662,0.7157386274511133,0.0717041943684747,0.0204978948467076,0.3137024871977937,0.1399420668643643,0.0349153296175552,0.034735342537629,0.4883120857259964,0.1204223068927676,CCCCn1cc2c3c(cccc31)C1=C[C@@H](CO)CN(C)[C@@H]1C2,2,2.588889087,CCCCn1cc2c3c(cccc31)C1=CC(CO)CN(C)C1C2
9728,0.9956563203317864,0.9354207820335904,0.0133098438211365,0.2568142325613409,0.466039681935217,0.0225818538579053,0.0109643865217322,0.0258725069857828,0.3524359854685819,0.3510666804717545,0.0492224791221697,1.0,0.5735355755646836,0.3572382840415155,0.1629830394438835,0.949999126502066,0.0,0.506855841121625,0.0120759325443149,0.1098562105138165,0.995192394479716,0.026049436693552,0.0260015092336257,0.1429617487102559,0.0456588129002588,0.0121296329047162,0.06082877643942,0.4132596023990791,0.1274792139423861,CCOC(C1=NCC(C)(CC)CN1)c1cccc(F)c1,1,3.227140045,CCOC(C1=NCC(C)(CC)CN1)c1cccc(F)c1
112,0.5740697411910178,0.7055484359201722,0.0092004988222252,0.3204379540201077,0.2482862121429108,0.0126340903972739,0.0037690843941671,0.0367047201832398,0.3527111809044906,0.2560631356941512,9.134120781371808e-05,1.0,0.5734579813760039,0.3639903953031432,0.107887967298992,0.9830297783568944,0.0,0.5570174928747598,0.0083475512293241,0.0858951583658691,0.7119253527513846,0.0,0.0122326510652929,,,0.0108827665865919,0.0347352968951958,0.4883122670045857,0.2075080524751069,OCCN1CC1,1,3.070896117,OCCN1CC1
4380,0.5754714855614982,0.9391906639389392,0.0011916308715532,0.2564233947957675,0.4719656797176572,0.0113203362782577,0.0117679264914045,0.0175861491598741,0.354306389084255,0.4304517708451356,0.0461624250968514,1.0,0.4454846999201629,0.3567325038330289,0.2073323031589808,0.947564307779052,0.0,0.5605873698055981,0.001081158743557,0.0827179520826895,0.6048307659630247,0.0567150513790311,0.0071562604528993,0.2374395909245432,0.071686106072974,0.0326621801395023,0.0176403159076515,0.5352416125203419,0.0673516574444645,CC1=[N+](C)C2CCC1(c1ccccc1)c1ccccc12,2,2.5695046930000003,CC1=[N+](C)C2CCC1(c1ccccc1)c1ccccc12
2722,0.4413974109727894,0.707827727686124,0.0067578534808685,0.3071677817370393,0.2469459154093756,0.0118621935246749,0.0071628893027526,0.0059087712177403,0.3491645362813333,0.2899865073500855,0.0379892600421372,1.0,0.4924846045054522,0.3619337471247302,0.1426021339562097,0.9724995911974578,0.0,0.5203707184961935,0.0061313553995079,0.0561790697707233,0.8556366500387486,0.0,0.0057502031908565,0.0365114503477506,,0.0111071771362334,0.034805022564775,0.4880212426284203,0.0,O=C1CCCC1,2,1.450672674,O=C1CCCC1
574,0.5887158060101905,0.7574717040301785,0.0176963122785486,0.2937961529303975,0.4996092983685575,0.0118621935246749,0.0661915567897837,0.0119331957778843,0.3491113337390005,0.3831244884299959,0.0095658209163945,1.0,0.7432237570462065,0.3574431546173602,0.3739539596396538,0.9506089224345614,0.0,0.5458435990183457,0.0160557461252491,0.0439456013476431,0.8556525129051746,0.0570770421875515,0.0564420879223114,0.1913818432303252,0.1369267763368031,0.0206073217535917,0.2040369572523058,0.4880206401251097,0.165928548909061,O=C1CC(Nc2ccc(Cl)cc2Cl)=NN1c1c(Cl)cc(Cl)cc1Cl,2,2.121717793,O=C1CC(Nc2ccc(Cl)cc2Cl)=NN1c1c(Cl)cc(Cl)cc1Cl
8530,0.439591648568691,0.7578274091104086,0.016017735901344,0.3103141673027297,0.4658311965093149,0.0252681807945478,0.0119134582025975,0.0103867997195363,0.352443544951705,0.3427227208076455,0.0394734512273189,1.0,0.4810624671674383,0.3566005726845897,0.1993293912215255,0.946868939635677,0.0,0.5789869507305114,0.0145327849715342,0.0,0.7123657074746029,0.0231113592555256,0.011700346132892,0.2732653442923673,0.0726556814345314,0.012091962873991,0.0347446722392852,0.488260746124078,0.0,CCC(=C(CC)c1ccc(O)cc1)c1ccc(O)cc1,2,1.951590055,CCC(=C(CC)c1ccc(O)cc1)c1ccc(O)cc1
7488,0.140652923365548,0.9388885457457656,0.0,0.0240661277378675,0.4688941161649723,0.0,0.1358476587750996,0.0067999479165594,0.3555686609778993,0.3865978567221447,9.134120781371808e-05,1.0,0.4476426248728621,0.3574675003584069,0.2367345361578401,0.8649695424931697,0.0072086322140487,0.6379882184124379,0.0,0.0,0.5762734454126799,0.013458734850457,0.0078680672494197,0.2047262457697773,0.0217606316467063,0.020943894060989,0.1650584580314547,0.7861158150971275,0.0,C[P+](c1ccccc1)(c1ccccc1)c1ccccc1,1,3.3711101460000004,C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
8300,0.4426026518154107,0.7083539288265983,0.0208238484530572,0.2839400524348694,0.5303446725176346,0.0471633897729119,0.0077253755739602,0.0254887345313112,0.3488704354452245,0.3937651365046846,0.1925493177497947,1.0,0.454711057799492,0.3607336114456735,0.1104830542106516,0.9671012720098024,0.0,0.409496329233158,0.0188933388408972,0.0561790697707233,0.8568332424332522,0.0,0.0249035627871843,0.1382319423013569,0.0078733278069579,0.0,0.0348578639007864,0.4878635274696383,0.0,CC(C)CCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC(C)C,3,1.630060895,CC(C)CCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC(C)C
4329,0.4423526341997803,0.937936617011817,0.0156139274332429,0.2565386306294304,0.4743969983868855,0.0345101948086376,0.0116177171579381,0.0060968568336358,0.3252464398697932,0.4011805531199369,0.0601811500159323,1.0,0.5021320326601266,0.3565174984067004,0.1855685482605668,0.9464770722056064,0.0,0.3701034575704319,0.0141664122411594,0.0,0.8565953684028709,0.1463005057091212,0.0193243699238495,0.1243931623373732,0.0648942188364968,0.1640498533104403,0.0348446160046168,0.4879106539112462,0.0,C#CCc1ccc(COC(=O)C2C(C=C(C)C)C2(C)C)o1,3,1.456929036,C#CCc1ccc(COC(=O)C2C(C=C(C)C)C2(C)C)o1
11539,0.4401393497334844,0.7056891358975761,0.0086145806528236,0.2838833565883714,0.2991068676503488,0.023439002723562,0.0055561308288084,0.025760988313889,0.3530594242439518,0.3235876900398468,0.0385383564146769,1.0,0.5048191033865701,0.3622402125348188,0.1143505040082547,0.9743269073228376,0.0,0.496174342338425,0.0078159515813293,0.0,0.8535409377661276,0.0146520146520146,0.0126223017006656,0.0307023477131375,0.0048356959214902,0.0060459814369954,0.0347632717250323,0.4881905526311132,0.0,CC(C)OCC1CO1,2,1.4418073130000002,CC(C)OCC1CO1
232,0.4414128075393422,0.7385661691002289,0.0147667214315406,0.3413618999882844,0.4148582631258155,0.0244962839219488,0.0113788066053411,0.0110708833688522,0.3491763130024019,0.3586495628132039,9.134120781371808e-05,1.0,0.5108180562501596,0.3570195999257809,0.2620653702674814,0.9488655176818512,0.0,0.5347967961783653,0.013397747885275,0.048677497658882,0.8556469193478088,0.0167359490870049,0.0117794676809076,0.176191604035163,0.0391923478606474,0.0130272794573251,0.0348063114723774,0.4880126432412238,0.0,O=C(c1ccccc1)c1ccc(O)cc1,3,1.297106235,O=C(c1ccccc1)c1ccc(O)cc1
8422,0.3448421270941362,0.7099347947204697,0.0,0.2966282074939845,0.204328640270571,0.0,0.0660907857344689,6.257541731269304e-05,0.3518026819031592,0.2921380480904805,0.0103079165089854,1.0,0.5964067070658906,0.3598375258275247,0.2724014692524097,0.9619043050747984,0.0,0.6758606519006578,0.0,0.0462301942261869,0.5749011470177225,0.0,0.0110347399689586,0.0129087470659252,,0.0,0.204010603465483,0.7897172362686966,0.0,CC(Cl)=CCl,2,1.501141455,CC(Cl)=CCl
12274,0.9956562804267384,0.7299696354315723,0.0160494071537441,0.2808974494589316,0.4549313259587005,0.0353586364180732,0.0109750112346972,0.0420425261506034,0.3491462769847805,0.3471059581088965,0.0469961923443971,1.0,0.5904069568713392,0.3572292779154264,0.174975293114431,0.949926242466534,0.0,0.5276900686441397,0.014561520087642,0.1096917226253821,0.9951923798672124,0.0240619564130122,0.0249048830856395,0.1622732163681198,0.0197214039662064,0.0200955726871731,0.0608287763361933,0.4132595951525589,0.0725133489605504,O=C(CCCN1CCC(O)CC1)c1ccc(F)cc1,2,2.043571842,O=C(CCCN1CCC(O)CC1)c1ccc(F)cc1
2463,0.1782167505034355,0.7107685379741382,0.0,0.2310212856872196,0.3198848875664945,0.0,0.2091794601723851,6.257541731269304e-05,0.35258808844049,0.2955015827258676,9.134120781371808e-05,1.0,0.4955915634770945,0.3571132826886525,0.2752478495317088,0.9493307341857798,0.0,0.6040842156064972,0.0,0.0,0.5759904130551337,0.0063445084526332,0.005703853400214,0.0573864152797742,,0.0069812980203296,0.5908965417324045,0.785597814565534,0.0,Br/C=C/c1ccccc1,2,2.166,BrC=Cc1ccccc1
13075,0.4422735092226462,0.9364332756663118,0.0104119242265286,0.2606741204875085,0.5738893147526742,0.0235816948864559,0.0113932445029506,0.0127756549743119,0.3490768236680849,0.3908825296765257,0.2224569480607191,1.0,0.4203437145656118,0.3571649254981865,0.1277766133042631,0.9496473475957088,0.0,0.4148765026320588,0.0094466694204486,0.0280895348853616,0.8565202820048032,0.0192038120407299,0.0124435353174761,0.1984037527613419,0.0285801774574695,0.0096190975643118,0.0348393959983131,0.4879539927061749,0.0,CCCCCCCCCCCCCCCC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C,3,1.821878577,CCCCCCCCCCCCCCCC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
1307,0.4426722284446267,0.9404305548943472,0.0244779191987173,0.0290096929246597,0.4322937701708422,0.0572605691101522,0.1357856742272734,0.030213729071998,0.3490525076484214,0.4926785983601736,0.0434779777029516,0.8248495857720514,0.753125836241068,0.3618631657480601,0.2172328384997269,0.8682938729629451,0.0230306243903291,0.4325687973791929,0.0257322964745604,0.090296809216264,0.8566210367494289,0.0,0.0546563712497453,0.0233287394257254,0.0072535438822354,0.0,0.2040281905908526,0.4878959110082611,0.0,CCCC(=O)OC(C(Cl)(Cl)Cl)P(=O)(OC)OC,2,2.5045245680000003,CCCC(=O)OC(C(Cl)(Cl)Cl)P(=O)(OC)OC
11733,0.5778531536407916,0.7204387595962165,0.0738969496625032,0.3032016225304598,0.5517908987605311,0.0734888517658465,0.0068767948257513,0.0686144331316031,0.3468281023860783,0.4019720570889356,0.1137850977107842,1.0,0.6331648046779079,0.3614352277400848,0.153084665104546,0.9704521697361238,0.0177751392872759,0.5625867144895877,0.0670462096585908,0.1701637630219541,0.8560126587263814,0.0126890169052664,0.0748354835114534,0.1883515011787631,0.0306143392193022,0.0024334605870882,0.0348746798248219,0.4878636938192674,0.2345263140002471,O=C(O)CCCCCNc1nc(NCCCCCC(=O)O)nc(NCCCCCC(=O)O)n1,3,1.874811078,O=C(O)CCCCCNc1nc(NCCCCCC(=O)O)nc(NCCCCCC(=O)O)n1
6485,0.9965243553887112,0.9413271247781944,0.0524159227221441,0.0315792532960971,0.5173228512090821,0.0887147763071855,0.1359126403236811,0.044157827828162,0.3467584884364763,0.4813256365335657,0.0166212461085717,1.0,0.8696044989363186,0.3583534450097446,0.2621920746660802,0.8464323112388795,0.0384810098312353,0.3930173930589481,0.0505666205707512,0.0271096853185327,0.996620066118134,0.0200150242312738,0.0879399951357036,0.0701804285242312,0.0593759078265881,0.0078247811925409,0.1745499626529484,0.4131878563996096,0.2344743299415473,COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ncccc2C(F)(F)F)n1,3,1.734885134,COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ncccc2C(F)(F)F)n1
9595,0.4403113946857575,0.7055507954607437,0.0122686513984837,0.2838957929448102,0.337608639666029,0.035158504085343,0.0074255967563354,0.0329481762876292,0.3417851371302659,0.3321404804967229,0.0090982735100735,1.0,0.5434581485270018,0.3604081595518795,0.1430094019005838,0.9653837508137744,0.0,0.3763984229406245,0.01113126560227,0.0,0.8536635505491713,0.0063445084526332,0.019205458352576,0.0274402204671038,,0.0074047847574889,0.0347728825517186,0.4881888207730023,0.0,C=COCCOCC1CO1,2,1.771485072,C=COCCOCC1CO1
7864,0.4413916433905329,0.5235550396175528,0.0067578534808685,0.3184789779303373,0.2654883583347613,0.0118621935246749,0.0087354851483621,0.0064171610508044,0.3417753600089201,0.3385085317392662,0.0292568759261472,1.0,0.4758212299714663,0.3592446860130988,0.1341610678718666,0.9597447562161252,0.0,0.5395795370821387,0.0061313553995079,0.0,0.8546099635422754,0.0,0.0056505834416551,,,0.0,0.0348049427441884,0.4880212864683761,0.0,CCC/C=C/C=O,2,2.1,CCCC=CC=O
10825,0.5732470197563433,0.7395709601826661,0.0103010748431283,0.2967655348787218,0.3209050782801613,0.0,0.0660272099625566,6.257541731269304e-05,0.3543451502614699,0.3189056282920692,0.0103079165089854,1.0,0.5922119302685604,0.3572027955441287,0.2254666570175971,0.9497256437099064,0.0,0.6095563483726572,0.0093460965140712,0.0468537340731906,0.5933248371678842,0.0179449798006093,0.0116059867233491,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.2040017818218519,0.5357765701764925,0.1214835784711333,Cc1ccc(N)cc1Cl,1,2.606998276,Cc1ccc(N)cc1Cl
3227,0.5749428697510399,0.936659453403843,0.0129020764464854,0.2218372634451794,0.4439120797314897,0.0126340903972739,0.2091794717266304,0.0160663481626706,0.3528620288443465,0.3378672127597564,0.0664702971654343,1.0,0.5471756233141726,0.3571944950932839,0.1718802484324154,0.9498034943397056,0.005497857406268,0.5528372482447728,0.0117059679244266,0.0,0.7186963590482413,0.0044862449501523,0.0180487437362931,0.0544995790568545,0.0190096627068851,0.0069812980203296,0.5908965428989899,0.4883117628512676,0.0682309080168424,CC(C)(/N=C(\O)C(Br)C(C)(C)C)c1ccccc1,3,1.619442575,CC(C)(N=C(O)C(Br)C(C)(C)C)c1ccccc1
3407,0.1508487416971029,0.7720107591453029,0.0,0.306784969495156,0.4324044903716344,0.0,0.0137463793156571,6.257541731269304e-05,0.6338322603888026,0.3576857111509381,9.134120781371808e-05,1.0,0.374577300826533,0.3548288139364087,0.2952432122207499,0.9382216631983206,0.0,0.5290854483282595,0.0,0.0,0.6133773503399904,0.0489188931820051,0.0,0.3009855422165333,0.1230345725155868,0.0195409191859877,0.0033998511935455,0.7819431264098782,0.0,c1cc2ccc3cccc4ccc(c1)c2c34,2,1.87453765,c1cc2ccc3cccc4ccc(c1)c2c34
11514,0.1279606402270234,0.494889799727604,0.0,0.2174308737443925,0.1572283478293697,0.0,0.4200407553186502,0.0045383219057502,0.3417001880200047,0.2304537668658551,9.134120781371808e-05,1.0,0.5267123638910837,0.3597059875957292,0.2365662177774251,0.8654405132812276,0.0,0.6790180763123778,0.0,0.0193694662404186,0.4335864540545493,0.0,0.0055000528951301,,,0.0,0.9999563725842326,0.7897466278543441,0.0,C=CCI,0,4.225249821,C=CCI
2647,0.5769104632812028,0.7734350225238705,0.0157643658821433,0.2987247199002904,0.4510290736047018,0.0,0.0660260029303282,0.0143344301677443,0.3490733385513794,0.4445910519039558,9.134120781371808e-05,1.0,0.6753487373419349,0.357449472104321,0.282722324901069,0.9510892556399598,0.0,0.4860659548638687,0.0143029040426716,0.0308318529378149,0.8557085470176755,0.06332289105398,0.033239004714907,0.1406926952729672,0.0624063800223332,0.026995620728904,0.2040017854678502,0.4880188866886675,0.2239712164301114,Cn1c(=O)n(-c2ccccc2)c2nc(Cl)ccc21,2,2.171,Cn1c(=O)n(-c2ccccc2)c2nc(Cl)ccc21
4088,0.4414173154932319,0.7564625211133085,0.0067578534808685,0.2985515804089108,0.3735382619906511,0.0118621935246749,0.0660253029954709,0.0053620662121454,0.347324107034453,0.3673314035934995,0.0307410671113289,1.0,0.5551944706760158,0.3566622421476877,0.2204452302977806,0.9471545930220228,0.0,0.5526046714973132,0.0061313553995079,0.024338748829441,0.8556415435322148,0.0174717961865183,0.0113167731436834,0.0724151759593916,0.0800105242442989,0.0045344860777466,0.2040017833300886,0.4880211944052762,0.0,Cc1cc(C)c(C(=O)Cl)c(C)c1,2,1.899891841,Cc1cc(C)c(C(=O)Cl)c(C)c1
4109,0.5736071955700617,0.7282791386906124,0.0115204180605316,0.2944574297366851,0.3152030065407961,0.0118621935246749,0.0091150524401252,0.0121416615456344,0.3470430522131359,0.3530472953144913,0.039656327758634,1.0,0.5375902559940393,0.3588568988342175,0.1252523919647304,0.957856896237904,0.0,0.554661618372998,0.0104523984842226,0.0508125645002148,0.855646027048812,0.0,0.0120476679327625,,0.0239506741958061,0.0,0.0348051176021442,0.4880208754532918,0.1326183702961718,C=C(C)C(=O)NC(C)C,2,1.664952133,C=C(C)C(=O)NC(C)C
10443,0.5741381105988974,0.9391392059503768,0.0165996951641956,0.2424428951283058,0.4909536236506374,0.0360730931208359,0.011497735442481,0.049553926631528,0.3526543648178146,0.3877997830094082,0.0539597144001994,1.0,0.5553176505788997,0.3568719816124233,0.196610745223412,0.9481741391417744,0.0060587090966886,0.379040758600509,0.0150607927300156,0.1003490041253531,0.8538865267229686,0.1011224567298298,0.0265694881687249,0.2595173812370613,0.1700616527906663,0.0443920536426887,0.0347709494914516,0.488177558983958,0.0616719399434817,COc1ccc2c3c1O[C@H]1[C@@H](O)C=CC4[C@@H](C2)N(C)CC[C@@]341,1,2.846,COc1ccc2c3c1OC1C(O)C=CC4C(C2)N(C)CCC341
5444,0.9965232940612893,0.936151957929842,0.0284328668421781,0.2289874153467566,0.438659879948006,0.0447678512127941,0.2091795183913728,0.015115935560684,0.3472811695356807,0.5030801827221331,0.009205005846731,1.0,0.8996585501235268,0.3573398726780554,0.3611936959282482,0.9503707250092792,0.0224437502141896,0.5252094468523741,0.025796950485803,0.0461059437023369,0.9966659226778974,0.0459129821311897,0.054561276579206,0.0703616016236294,0.071686106072974,0.0141305353580117,0.5908965428808988,0.4131884139088958,0.2259402338832948,O=[N+]([O-])c1cc(Br)cc2[nH]c(C(F)(F)F)nc12,0,5.401497207999999,O=[N+]([O-])c1cc(Br)cc2[nH]c(C(F)(F)F)nc12
301,0.5765798432717284,0.7543655553901738,0.0212197391080583,0.3282491254008506,0.4491666841762913,0.0,0.0109404193040349,0.01517726340069,0.3548199763359443,0.3813374133056772,0.0199652727488814,1.0,0.5527900597745026,0.3572735271212958,0.2281598489959521,0.9501845566989484,0.0,0.532328599186547,0.019252527792245,0.0557414047738224,0.7198594823635133,0.0385077414621443,0.027144133266405,0.1381584606234476,0.0596824975372054,0.0182922433898714,0.0177335507200494,0.5351775589467418,0.2838543922359308,Cc1nc(NCc2ccccc2)c2cc[nH]c2n1,1,3.47402312,Cc1nc(NCc2ccccc2)c2cc[nH]c2n1
478,0.5759970534494581,0.749603554586128,0.0324947049624893,0.289132251027296,0.4048021690124556,0.0355865805740247,0.0052194486675438,0.0543895924038289,0.3488698365733305,0.428784757795829,0.0090066018551187,1.0,0.7386457981122024,0.3623426668308014,0.2293393054282808,0.9752809083982316,0.0238332204063975,0.5284295284523666,0.029482229126632,0.0616637058756298,0.8560244037051867,0.0456240611273143,0.0449753270770019,,0.071686106072974,0.0126634268356416,0.0348247555258329,0.4879700687036762,0.3684626035831292,CN1C(=O)C2NC(=O)N=C2N(C)C1=O,2,1.7485556919999998,CN1C(=O)C2NC(=O)N=C2N(C)C1=O
3357,0.5742304138387075,0.9391310092778804,0.0202854371622557,0.2415539152851555,0.5408663533134171,0.047020697610018,0.0112319186338094,0.063658088582478,0.3491355000029308,0.3921604234077003,0.0633425224538255,1.0,0.5790077875388581,0.3571137755684222,0.203814812142378,0.9493629186412949,0.0,0.3762592135567008,0.0184048418670641,0.1311808570631681,0.855700620163915,0.1362518445610988,0.0410085534599384,0.38931228440916,0.2711423694194929,0.0875275735679614,0.0348128372941309,0.4879982322127637,0.0999055085932027,COc1cc2c(cc1OC)C13CCN4CC5=CCOC6CC(=O)N2C1C6C5CC43,0,5.596015081,COc1cc2c(cc1OC)C13CCN4CC5=CCOC6CC(=O)N2C1C6C5CC43
4076,0.5922186514980072,0.710090172125924,0.0388012430966566,0.3314909197187113,0.3731272986899632,0.0,0.0003557655386507,0.0354767201154658,0.341624159325832,0.3392535814963558,9.134120781371808e-05,1.0,0.7475267506214778,0.3668565199780614,0.2067015239304707,0.998317614287428,0.0,0.5797322353154584,0.0352041091216033,0.0,0.8590111551369689,0.0126890169052664,0.0577282057503668,,,0.0068828659315212,0.0349213224333846,0.4858448628023708,0.6344150586859105,O=NN1CN(N=O)CN(N=O)C1,1,3.036728676,O=NN1CN(N=O)CN(N=O)C1
9795,0.4414148460424592,0.9398477046360916,0.0184207921772006,0.0225204149531397,0.3146214529045055,0.0333967487207546,0.1430038060197157,0.0286524700213243,0.3457337624167655,0.3659929788346337,0.0193148488112453,1.0,0.6714121455480534,0.3624465082522877,0.1698215814956075,0.8164909724190522,0.0147665058375454,0.5248915790886541,0.0312494387672634,0.0763126585553199,0.8541854360314857,0.0,0.0300096443134723,0.0129087470659252,,0.0,0.1763380700988928,0.4881230874064682,0.0,CC(O)COS(C)(=O)=S,2,2.331279373,CC(O)COS(C)(=O)=S
12703,0.5825818241630418,0.7521598273575258,0.0408123676240622,0.2822634785222324,0.4902469947932042,0.0606266353975958,0.0109758370110969,0.0487886904136673,0.3472860872219035,0.3923390979083213,0.0569280967705629,1.0,0.6313965115906789,0.3572215111785072,0.173570203984443,0.949845244052241,0.017166322972516,0.3839501537040191,0.0370287889944505,0.1074915891428569,0.9952036856319904,0.0246018744816055,0.0505067834013736,0.1739365928620355,0.0607866337311042,0.0116487052247885,0.0350152466945266,0.4847917019813135,0.1071564880240827,CC(C)NCC(O)COc1cccc2c1OCC(O[N+](=O)[O-])C2,2,2.496648947,CC(C)NCC(O)COc1cccc2c1OCC(O[N+](=O)[O-])C2
10165,0.4416876523554838,0.7523187553150872,0.0199687246382549,0.3317745511410078,0.3211559023684959,0.0235625903194555,0.0095465444441681,0.0052246875684245,0.3490381124402361,0.4513503632821873,0.0103079165089854,1.0,0.5930690893729846,0.3584565737035064,0.2287010080165092,0.9553625550293572,0.0053885391304648,0.3704902172531162,0.0181174907059858,0.0265388823119662,0.855732008631606,0.0179449798006093,0.0181352976926073,0.0379734386122595,0.0345428495674741,0.0037023923787444,0.0348192306939924,0.4879682392576703,0.0,Cc1occc(=O)c1O,2,1.951533857,Cc1occc(=O)c1O
10748,0.5911432583052509,0.7250694586364919,0.0129337476988855,0.2927943949414536,0.2945034665647071,0.0,0.0055361319283678,0.0178496130084136,0.3418319475080403,0.2379259806879601,0.039656327758634,1.0,0.5808098562297673,0.3622008688505686,0.1046566989443607,0.974432776818191,0.0,0.5615432699722154,0.0117347030405344,0.0550633054280542,0.8585999520104617,0.0,0.0186224780754129,0.0064543735329626,,0.0,0.0349000329557403,0.4858770265672146,0.3050962243092093,CCN(N=O)C(C)C,2,2.023678873,CCN(N=O)C(C)C
9501,0.5961207535280268,0.7724694964632807,0.0106613353391793,0.3011999708651948,0.440823994491879,0.0,0.0107107444636587,0.0095281045144606,0.3491346237628436,0.4182002944175,0.0379892600421372,1.0,0.5569160961086472,0.3574503534204005,0.2012747404195138,0.9510907569117218,0.0,0.438385010755784,0.0096729584597977,0.0800801536032634,0.8556890092639864,0.0594109893309166,0.020624489309389,0.1535404989180258,0.0479013483916122,0.0386635446722097,0.0348054119167713,0.4880197878704831,0.1622458085204791,Cn1c2c(c(=O)n1-c1ccccc1)CCCC2,2,2.182405141,Cn1c2c(c(=O)n1-c1ccccc1)CCCC2
1546,0.5751612382155724,0.9352093269964968,0.0234763158415645,0.259484662027552,0.4764331406583765,0.0363584774466237,0.0103751505614789,0.0217219774964949,0.3472016453725581,0.4033090599814251,0.089255013079311,1.0,0.5400129141848811,0.3579309395290787,0.1590658463232071,0.9533227767562936,0.0059250464290919,0.4397524282159379,0.0212999048149278,0.1308791068421074,0.855825137532278,0.0603156313076862,0.0246339233025843,0.1406128109636699,0.1256531739812758,0.0288325799398034,0.0348431176774981,0.4879126343029926,0.0663747968410685,Cc1c(CC(=O)O)c2c(n1CC(C)C)CC(C)(C)CC2=O,2,1.987354879,Cc1c(CC(=O)O)c2c(n1CC(C)C)CC(C)(C)CC2=O
1049,0.5815756295429895,0.7481551957663397,0.024386864348067,0.2967945299040477,0.4012123378473345,0.0356197964479831,0.066027231520795,0.0194138528525794,0.3473118428828239,0.479192416225738,9.134120781371808e-05,1.0,0.7458438041103878,0.3574234054982646,0.2529032066036986,0.9507274781708108,0.0048868076169572,0.3777981656505723,0.0221260394030279,0.0265388823119662,0.9952011505441328,0.0146108123641646,0.0365096766051268,0.0730229006955013,0.0479013483916122,0.0045344860777466,0.204001784031455,0.4852864642336472,0.0901617864195142,COc1cc([N+](=O)[O-])c(OC)cc1Cl,3,1.541725359,COc1cc([N+](=O)[O-])c(OC)cc1Cl
9352,0.4401775138428128,0.7625825648588358,0.00730814149132,0.2885403996347302,0.4597286571762421,0.023439002723562,0.0662110156117361,6.257541731269304e-05,0.3542922515406388,0.4210211118011047,9.134120781371808e-05,1.0,0.650476431912804,0.3574174497080097,0.4665475885532039,0.9503464766966956,0.0,0.4154504221176478,0.0066306280418814,0.0796166469358987,0.8542417346472143,0.047458239102734,0.0432240632117363,0.1334938431005479,0.1843822745492835,0.0107287092530553,0.2040369810360858,0.4881858677627648,0.0,Clc1cc2c(cc1Cl)Oc1c(cc(Cl)c(Cl)c1Cl)O2,0,6.229741552999999,Clc1cc2c(cc1Cl)Oc1c(cc(Cl)c(Cl)c1Cl)O2
4867,0.5732456719690078,0.9365525667835536,0.0139551455887883,0.2554296582964991,0.3227632177344508,0.011719501361781,0.0072875567567639,0.0185109985423421,0.3529493326151793,0.2699272359953757,0.056653548584293,1.0,0.5160739907968787,0.3606788147275926,0.1029685143662195,0.9668393090731648,0.0,0.4958539239804487,0.0126614105350119,0.0553350896556904,0.8535956911755174,0.0190335253578997,0.0121598835326423,0.0147768266198831,,0.024776892701235,0.0347525951946948,0.488240408230398,0.1174981768714987,CC(N)C1(C)CCCO1,1,2.997329245,CC(N)C1(C)CCCO1
8983,0.574746462001752,0.7270188680292136,0.002565371444407,0.1183523338096992,0.3209050782801613,0.0,0.1360066889566374,0.0412674395621588,0.3491217101252001,0.2928285505140267,9.134120781371808e-05,1.0,0.653881489304972,0.3668539250733264,0.1888845605958701,0.8434910627836946,0.0,0.4969845809874883,0.0229413983225875,0.0308318529378149,0.7130814573316703,0.0179449798006093,0.0261725988452041,0.0129087470659252,,0.0133286125634801,0.1745255354734228,0.535504629102526,0.2893154344504652,CN1CSC(=S)N(C)C1,1,2.705123049,CN1CSC(=S)N(C)C1
6087,0.5769769020740252,0.7286485143813397,0.021112848631208,0.3176915606180124,0.4340485602220241,0.0235816948864559,0.0106855363662852,0.0260076476600507,0.3252500301329734,0.3920624821941641,0.0197823962175663,1.0,0.5946710688228142,0.357451133979576,0.1928493964167429,0.9510923713589232,0.0,0.4121554346074817,0.0191555467753811,0.0838023212225456,0.8565185383643898,0.0051802694592421,0.0251986944186163,0.077186072744062,0.0029014175528941,0.0069812980203296,0.0348393220794191,0.4879541242947273,0.144973754439149,CC(=O)OCCN(CCC#N)c1ccccc1,2,2.050047081,CC(=O)OCCN(CCC#N)c1ccccc1
12603,0.5825748181044414,0.7071666463753971,0.0256933035095706,0.28389743468749,0.2991068676503488,0.0362730436385408,0.0050957476864738,0.0247325671022686,0.3473657823291645,0.3866195540233991,0.0090982735100735,1.0,0.7116562313364259,0.3627306469234083,0.1915430864476423,0.9767920866090914,0.0050489047791388,0.5104611404968278,0.0233113629424758,0.0,0.9952028486463368,0.0146520146520146,0.0303901077089856,0.0258174941318504,,0.0052359735152472,0.0350129596937081,0.4847944765897696,0.1544979866439571,O=[N+]([O-])OCC1CO1,1,2.413066406,O=[N+]([O-])OCC1CO1
11127,0.6024077894038118,0.7420509442907667,0.0524515528810942,0.290006425151295,0.5297506518894869,0.0593441834973329,0.0660275098923898,0.0373391347813288,0.3468506443804718,0.4458639209920764,0.0192231771562905,1.0,0.7287791848029769,0.3574150627837554,0.2510823969811267,0.9508288296038336,0.0224875988884917,0.3777638563025778,0.0475889441640774,0.0485116829857878,0.9952022237793472,0.0263538621133865,0.0684714044128221,0.1695855109699131,0.1322894602351899,0.0104719470304945,0.2040017899972591,0.4852841873429364,0.1753899521510009,COc1cc([N+](=O)[O-])ccc1N=NC(C(C)=O)C(=O)Nc1cc(Cl)ccc1OC,2,2.184594429,COc1cc([N+](=O)[O-])ccc1N=NC(C(C)=O)C(=O)Nc1cc(Cl)ccc1OC
11309,0.5746991321598143,0.9352069960647744,0.0128664462875353,0.2620804506944504,0.4956054073605966,0.0,0.0075469946836099,0.0487735485175516,0.3524254231294094,0.2612154967686099,0.1351432204370336,1.0,0.4369034897228574,0.3607647822025023,0.0948114843483095,0.9672790563681908,0.0,0.5414782353663801,0.0116736409188053,0.1387583303113981,0.7124984995508264,0.0176865462444915,0.0205762770408481,0.1028432329273121,0.0024178479607451,0.0076952780514495,0.0175584442894529,0.5355074727789184,0.1613792533892619,CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1,2,2.522382856,CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1
11918,0.4423031558520234,0.9388813175435826,0.0184207921772006,0.2651682964792383,0.4835348736060213,0.0362157852837298,0.0660679628064047,0.0174293772923597,0.3490991084702451,0.4410732816662743,0.0377962608220861,1.0,0.6068743393443745,0.3569745923452131,0.2520562095571493,0.9485898463911892,0.0114845687697843,0.4147740711538942,0.0167130619062157,0.0439456013476431,0.8565543958266664,0.0219780219780219,0.0299433375466698,0.2012453756499423,0.0567842978772603,0.012091962873991,0.2040105797117009,0.4879405160293355,0.0,CC(C)OC(=O)C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,3,1.655417626,CC(C)OC(=O)C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
8719,0.5732476559770647,0.9410126282315524,0.0318256497555375,0.0322116319214511,0.3877042649776969,0.0320905086442613,0.1359165959850676,0.013174307200049,0.345737875311804,0.4540533701242324,0.0175316273635084,1.0,0.813366085667465,0.3572004497739702,0.2597926706201172,0.8461935334509306,0.0100431069485116,0.5668412923573022,0.0318852032111491,0.0219728006738215,0.8550249257506283,0.017094017094017,0.0355243364091497,0.0730229006955013,0.0479013483916122,0.0045344860777466,0.2040017859414839,0.4879634261918147,0.0846596359445475,Cc1cc(S(=O)(=O)O)c(N)cc1Cl,3,1.345653698,Cc1cc(S(=O)(=O)O)c(N)cc1Cl
11635,0.5751599189676788,0.7611293678912737,0.0161523387240444,0.3071666876777723,0.5111933431569345,0.0581774943839408,0.0121885583836224,0.0213038351213646,0.3524440083158133,0.4623099593396527,0.0192231771562905,1.0,0.578471977250726,0.3562451346106135,0.2397334367622383,0.945198648801921,0.0,0.3768226843346551,0.0146549092149925,0.0546284171973279,0.8543652199594673,0.066994627313029,0.0339279671992335,0.3304776805354871,0.1622062136305423,0.0278099721073488,0.0347971483415677,0.4881327850786885,0.0574623350905859,COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2,3,1.526769955,COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2
10630,0.5761083417315935,0.9363820555875138,0.0249609057978186,0.1159663822658243,0.4350492852755503,0.0238309007783555,0.1357760998212703,0.0337748245443435,0.3489922693675527,0.481881664323629,0.056877546787736,1.0,0.7050128407278646,0.3612105267934696,0.1867832706143811,0.8479607554294045,0.006048062309157,0.5308912371524732,0.0408218243206838,0.0572634389105794,0.8568400695328268,0.0383639224557513,0.0451266655881623,,0.0252452654658065,0.1181226582057636,0.1745148576468179,0.4876758123238929,0.2144072316012779,CNC(=O)O/N=C1/S/C(=N\C(C)C)SC1(C)C,0,4.4910000000000005,CNC(=O)ON=C1SC(=NC(C)C)SC1(C)C
8079,0.5747416670499474,0.7439521940673701,0.01821097013005,0.2289929395394204,0.3614837019612162,0.0109284999221816,0.2091794965375889,0.0051008047451051,0.3490574484295038,0.5025583475093738,9.134120781371808e-05,1.0,0.752136358741792,0.3573895962084611,0.3450421462020795,0.950383302891118,0.0057133850297982,0.4266048721182298,0.0165226917620013,0.0195670613903706,0.8580252809365473,0.0383171819804594,0.0251653414585484,0.0832281087273516,0.0406773778846502,0.0139159482636618,0.5908965420543069,0.4877818104295556,0.1148631648072639,O=c1[nH]c2ccc(Br)cc2o1,2,2.330450301,O=c1[nH]c2ccc(Br)cc2o1
8316,0.4395838609317908,0.9356371674861738,0.016017735901344,0.2539221808162161,0.3177786891312647,0.0252681807945478,0.0077409075593515,0.0237443960008886,0.3524658694710763,0.274080057589204,0.0394734512273189,1.0,0.4745543817229789,0.360249778695364,0.0914804032066037,0.9646815641863185,0.0,0.6886143678451949,0.0145327849715342,0.0236892679203112,0.7111718675030373,0.0,0.0113294173487854,,,0.0,0.0347445234322597,0.4882608856720059,0.0,CCC(CC)(CO)CO,2,2.191822385,CCC(CC)(CO)CO
5810,0.4425680496339474,0.7468190153428765,0.0295334428630812,0.0952423701129503,0.4649069453021118,0.0489925678438977,0.1390727478578663,0.0224553625521826,0.3468507059357239,0.429177194675837,0.0145387629168595,1.0,0.658362055985982,0.3572638619103417,0.3067785273963538,0.8349793598113634,0.0118500928581839,0.5858949125995829,0.0449704567087516,0.0428331020364347,0.8558376241999464,0.0188198835219952,0.0364120421287459,0.1735360632846045,0.0768358757046633,0.012091962873991,0.1753677631167629,0.4878636936756205,0.0,O=C(O)c1ccccc1SSc1ccccc1C(=O)O,2,2.046747141,O=C(O)c1ccccc1SSc1ccccc1C(=O)O
12689,0.6090208747514192,0.7397030992716698,0.0253013717611195,0.1184526521914526,0.4638102330772545,0.0118621935246749,0.1356451813534471,0.0504619785351764,0.3491591762417027,0.3367697914308548,0.0652890847210483,1.0,0.6304894567858769,0.3612075439158227,0.1587749812185168,0.8493946293994002,0.0,0.4963786014344117,0.0320432463497422,0.1391520303253687,0.8556533379015407,0.0240619564130122,0.0466498418232811,0.0982726524308162,0.0125204055490876,0.0253924722057706,0.1745016984360787,0.4880206433534492,0.320375540071141,CCN(CCCSc1nnnn1C)C(=O)C1CCCC1,2,2.7744118460000005,CCN(CCCSc1nnnn1C)C(=O)C1CCCC1
10142,0.5959610283978705,0.9368195733562218,0.0246679467131178,0.2666192882217678,0.4710545336672541,0.0343675026457437,0.0115212345162951,0.0283453467400782,0.6253233376627978,0.3976139694909687,0.0182880823436485,1.0,0.6559251322886176,0.3567641512198832,0.2418893815526484,0.9476569039779013,0.0057442031551818,0.376420134691362,0.0223810635584849,0.0235634225427433,0.8558022340866064,0.0604349304083535,0.0410719100399809,0.1280324759010088,0.0274166778706938,0.0321929271242239,0.0348147111069113,0.4879883699057967,0.1937023720586701,c1ccc2oc(C3(Cn4cncn4)OCCO3)cc2c1,2,2.433411373,c1ccc2oc(C3(Cn4cncn4)OCCO3)cc2c1
11660,0.4422694348017781,0.7078262299613864,0.0104119242265286,0.3062801760483658,0.3659719118380564,0.0235816948864559,0.0064633506939375,0.0127756549743119,0.3491198277248302,0.3895620035937863,0.0773713700616424,1.0,0.4669148854654289,0.3615612176469745,0.1070075998095087,0.9710208195860908,0.0,0.4102539343647096,0.0094466694204486,0.0280895348853616,0.8565174289244994,0.0,0.0123690958713636,0.0353013874421876,,0.0,0.0348392676788232,0.4879543671685487,0.0,CCCCCOC(=O)CCCC,3,1.236161184,CCCCCOC(=O)CCCC
12648,0.5877798556922127,0.71070382407571,0.0095251291593261,0.319603218744651,0.3553067001095742,0.0,0.0106789442757209,0.006678571760182,0.3527095990387542,0.3047784845012002,0.0197823962175663,1.0,0.5029106667852993,0.3574519127764671,0.1517084689261053,0.9510939434709216,0.0,0.6182981598447584,0.0086420861694294,0.0535126528546587,0.5904100062624218,0.0063445084526332,0.0132428278651272,0.0444267590521937,,0.0069812980203296,0.0182849679008971,0.5304578559127958,0.226610585956294,CCCNNc1ccccc1,0,4.06279886,CCCNNc1ccccc1
12682,0.5741055758605265,0.937958060212657,0.0232150280092638,0.2564158949967491,0.5383325761777806,0.0354438884111308,0.0113426910450767,0.043360283451072,0.3473015938164176,0.3555564294641365,0.0656706035752889,1.0,0.5478642040230444,0.3571516787231609,0.1914641836653705,0.9495755067685218,0.0,0.380065124970516,0.0210628401070382,0.1081410700519867,0.8558445887060797,0.0434285186686259,0.0325850416886904,0.2480934147551467,0.0412297491600456,0.0311863035876382,0.0348177877769931,0.4879711806805842,0.0889806282974046,CC(=O)C1(c2ccccc2)CCN(CCCOc2ccc3c(c2)NC(=O)CC3)CC1,2,2.609088327,CC(=O)C1(c2ccccc2)CCN(CCCOc2ccc3c(c2)NC(=O)CC3)CC1
1030,0.4415736170501994,0.7075249785968949,0.0135157069617371,0.3139328385305054,0.2919750110318114,0.0237243870493498,0.0066834468885282,0.011754967018168,0.3468236471778697,0.3027313692010084,0.0394734512273189,1.0,0.5267123638910837,0.361203164007187,0.1428510199222161,0.96897598567173,0.0,0.5180375151469431,0.0122627107990158,0.0561790697707233,0.8558096083383538,0.0,0.0111903095308584,0.0365114503477506,0.0048356959214902,0.0,0.0348147171582455,0.487971481631308,0.0,CC(=O)CCC(C)=O,2,1.740225738,CC(=O)CCC(C)=O
12448,0.5749593095746437,0.9354165232072702,0.0189592034680021,0.0260193452036006,0.3353426763023781,0.0337630052799494,0.6409742983126385,0.0354723411520252,0.3413606629529371,0.4233707215290263,0.0097520248188984,1.0,0.701807272653697,0.3663380099051782,0.1864367447907809,0.4905687468025476,0.0084974401027339,0.4674471207476682,0.0172015588800488,0.0622072743309023,0.8557196004499411,0.0,0.0315822954194198,,,0.0,0.1399236558551378,0.4880028458854094,0.1198345389003375,CO[Si](C)(CN=C=O)OC,2,2.16606125,CO[Si](C)(CN=C=O)OC
146,0.5753424471261319,0.7366513122713885,0.0178586274470991,0.2894969260857064,0.4238808535562234,0.011719501361781,0.0109449152397863,0.0192565106429134,0.3491348633818161,0.3397580860518704,0.0390059038209979,1.0,0.5366041749211947,0.3572460755320673,0.1529120366695768,0.9500424650966498,0.0,0.5084738120842351,0.0162030135953017,0.0575352231382156,0.8533597039333302,0.0051802694592421,0.0189339671944219,0.1130422253297884,0.0345428495674741,0.0069812980203296,0.0347525923559457,0.4882402976860864,0.1458432246662027,CCCNC(=N)C(OCC)c1ccccc1,2,2.618770168,CCCNC(=N)C(OCC)c1ccccc1
12613,0.4429346794371307,0.7277963581131534,0.0171697777073972,0.2837532361703956,0.4994207132013402,0.0354438884111308,0.0091385980245294,0.012131138249959,0.3489147966099215,0.4228866566668037,0.1531672077302895,1.0,0.4594854584858639,0.3589930575471602,0.1266578980191174,0.9585585328178198,0.0059250464290919,0.477226769254112,0.0155780248199565,0.0,0.8573341619909186,0.0246523367723394,0.0182544189187587,0.1212558111898194,0.0167654258324602,0.0126407582727362,0.0348667819459174,0.4879421794973254,0.0,CC(C)CCCCCCCCCCCCCC=CC1CC(=O)OC1=O,2,2.000673255,CC(C)CCCCCCCCCCCCCC=CC1CC(=O)OC1=O
3568,0.4415734007705423,0.7091957848737099,0.0135157069617371,0.3688987616635225,0.2987411711330998,0.0237243870493498,0.0097754267936371,0.011754967018168,0.3488532943053351,0.3655564882201682,9.134120781371808e-05,1.0,0.5686047385017109,0.3582951232338819,0.2853535994920231,0.9549436207870582,0.0,0.5298378829269912,0.0122627107990158,0.0,0.8558145028487683,0.0146520146520146,0.011613141528932,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.0348147089893295,0.4879714995879776,0.0,O=C1C=CC(=O)C=C1,1,3.147318898,O=C1C=CC(=O)C=C1
92,0.9962338704529384,0.9361478431225252,0.0,0.028496002063761,0.3398833024598953,0.0304894063073685,0.6409718181793318,0.0092367409580204,0.353415357053571,0.6554152832519708,9.134120781371808e-05,1.0,0.6943900931639144,0.3574727171326731,0.3202974971558589,0.4911568728273311,0.0141563602600112,0.621669512257692,0.0,0.0226906647655701,0.995687934480768,0.0044862449501523,0.023862098277945,0.0392661070671372,,0.0069812980203296,0.139937462284327,0.4132952421007163,0.0,F[Si](F)(F)c1ccccc1,1,2.718651669,F[Si](F)(F)c1ccccc1
5189,0.573245233498296,0.935642032169574,0.0212632870801084,0.02703819478507,0.4094715078396165,0.0328512176329117,0.6409655447512808,0.0356152379703755,0.3524254249462219,0.5147258420247501,0.0586086145469846,1.0,0.5728974241740129,0.3620488031008912,0.1192024118977698,0.4909026903007255,0.00873915549145,0.4864251643487942,0.0192920385768933,0.1131519618702685,0.8539498572066055,0.0,0.0329379520005253,,,0.0,0.1399243088057688,0.4882797866118573,0.0712673005219646,CCO[Si](CCCCN)(OCC)OCC,2,2.189,CCO[Si](CCCCN)(OCC)OCC
8581,0.6024190307983972,0.7439444717597117,0.0265840574833231,0.1126561488212025,0.5192595476311008,0.0235816948864559,0.135873720652309,0.0310458769878431,0.3473121291013338,0.3941049706107466,0.0205244918101572,1.0,0.7002649799745962,0.3574101345144476,0.2483206526052792,0.8450150884288036,0.0,0.4121433817962221,0.034263034069072,0.1057751218963672,0.8565204629892826,0.0484528207796506,0.0527250786036835,0.1981834988313827,0.0600480464338182,0.0351534260627861,0.2040017912084278,0.4879538639795245,0.1942094984916576,CCN(CCOC(C)=O)c1ccc(N=Nc2nc3ccc(Cl)cc3s2)cc1,2,2.1000548340000003,CCN(CCOC(C)=O)c1ccc(N=Nc2nc3ccc(Cl)cc3s2)cc1
12168,0.6057481510882885,0.7108914528136399,0.0110691027138304,0.3347213551911341,0.3852231721024978,0.0,0.0106794737652448,0.0183580028414777,0.3524658694710766,0.3181446201337672,0.0205244918101572,1.0,0.529250523474568,0.3574517727514693,0.1625655168210629,0.9510937645456268,0.0,0.5232512059870718,0.010042923079686,0.0572634389105794,0.7428621784521798,0.0063445084526332,0.0203817414834254,0.0426379426898929,,0.0069812980203296,0.019346898188703,0.5239139515044121,0.2951141826846457,CCN(CC)N=Nc1ccccc1,2,2.53258535,CCN(CC)N=Nc1ccccc1
11986,0.5747151909919042,0.7311843497106114,0.0259268789960212,0.3201076590661027,0.4445529276596403,0.0471633897729119,0.0097919046974868,0.0305269638591037,0.3488885457225075,0.4423719345939839,0.0394734512273189,1.0,0.6004712534352521,0.3582411470267848,0.1848678863401856,0.9550551110113082,0.0118500928581839,0.4143518104239062,0.0235232844237711,0.0271096853185327,0.8568400460652549,0.0084593446035109,0.0315719148466305,0.1172011849120121,0.0349164124699611,0.0046831970833925,0.0348577645708961,0.487863527068691,0.0707952642603037,CCCOC(=O)c1ccc(C(=O)OCCC)nc1,3,1.681659691,CCCOC(=O)c1ccc(C(=O)OCCC)nc1
1159,0.5735986448376182,0.7358384920719133,0.0084166353253231,0.2723403888395246,0.3899922094279663,0.011719501361781,0.0109507220660314,0.0194649764106635,0.3548483487164222,0.3076014759745489,0.0282301094585504,1.0,0.5281429984881401,0.3572436393522736,0.1694896632952727,0.950026859782354,0.0,0.5029918701173866,0.0076363571056554,0.0550633054280542,0.8533590473556802,0.0167359490870049,0.0133732345960922,0.1040811203389783,0.0345428495674741,0.0143860827778186,0.0347525775819888,0.4882403725799297,0.0960063559273504,CC1NCCOC1c1ccccc1,1,3.031094949,CC1NCCOC1c1ccccc1
10725,0.4426368875189639,0.7311713987677602,0.0208238484530572,0.3460072002364023,0.4000928043486551,0.0471633897729119,0.011110358672065,0.0265055141974393,0.3488470362716623,0.4254264235657846,9.134120781371808e-05,1.0,0.5780381147956104,0.3570903670655562,0.2261227081514406,0.949232811165435,0.0118500928581839,0.4090681764993994,0.0188933388408972,0.0,0.8568345398962853,0.0084593446035109,0.0238946230045799,0.1109708116364688,0.0349164124699611,0.0060459814369954,0.0348591955495087,0.4878586845267362,0.0,COC(=O)c1ccc(C(=O)OC)cc1,3,1.570963603,COC(=O)c1ccc(C(=O)OC)cc1
7371,0.5747354103310747,0.7473489387908118,0.029470100358281,0.1126683008325963,0.4573696071159455,0.0353011962482369,0.1358735344856998,0.0254466603111018,0.3473123913137864,0.3948934667538563,0.0103079165089854,1.0,0.6884564072194843,0.3572457808872661,0.2330269958895246,0.8450403504959344,0.0058633814946676,0.3761665152801575,0.0368815215243978,0.024338748829441,0.8556761508055246,0.0411756845925184,0.0375139911809967,0.1039404607510791,0.1090298314855429,0.0350396572529466,0.1745125520068666,0.4880023652776686,0.1230582947900422,COc1ccc(-c2nc(C)c(C(N)=O)s2)cc1OC,3,1.652173011,COc1ccc(-c2nc(C)c(C(N)=O)s2)cc1OC
10932,0.5732552555617783,0.7539337433380175,0.0170589283239969,0.3161047729937687,0.4036143672463086,0.0118621935246749,0.0125042054301384,0.006034055035829,0.3473645185385058,0.349207797513439,0.0095658209163945,1.0,0.5459159918049229,0.3558655393235208,0.2353177474402729,0.9432916058588312,0.0,0.5529800686214272,0.0154774519135791,0.0,0.8556399976453861,0.0220989586662641,0.0113141141041422,0.1743745317622715,0.0456588129002588,0.0112819549522427,0.0348051579770046,0.4880207265703344,0.076059710479598,NC(=O)Cc1cccc2ccccc12,2,2.039815244,NC(=O)Cc1cccc2ccccc12
2919,0.5743379752752464,0.9375939574159492,0.002565371444407,0.2632503086788789,0.485898306734921,0.0,0.0116090757538165,0.0324965859004493,0.35280667897181,0.3230265964312834,0.0379892600421372,1.0,0.4662245766021149,0.3568311374874777,0.173784253710612,0.9480975282244484,0.0,0.4899634615107429,0.0023275444047341,0.1020828541743391,0.7138257144934561,0.0313943482210864,0.0142123015933217,0.1978265650365907,0.0479013483916122,0.0151337886078513,0.0175263250131844,0.5355103787887199,0.1216000851423611,CN(C)CCCN1c2ccccc2C(C)(C)c2ccccc21,2,2.246023309,CN(C)CCCN1c2ccccc2C(C)(C)c2ccccc21
9434,0.5753109316859966,0.9361521072735216,0.0136938577564876,0.2657457990227764,0.4891976569111843,0.023439002723562,0.1358645649506813,0.0246432666586166,0.3490689402693244,0.3808046252467358,0.038731355634728,1.0,0.6058894729333107,0.357129250892004,0.2023368962263317,0.8453246198033658,0.0,0.3927806654242146,0.023950719275875,0.0573707352497811,0.8540280682535542,0.0182532148832433,0.0327067776575058,0.1316863644941811,0.0411728560610841,0.010729178520388,0.1745121607204579,0.4881798627412752,0.1131696974970463,COc1cccc(N(C)C(=S)Oc2cccc(C(C)(C)C)c2)n1,3,1.6440484359999998,COc1cccc(N(C)C(=S)Oc2cccc(C(C)(C)C)c2)n1
223,0.4413979770626008,0.7351946605793834,0.0067578534808685,0.267462015255517,0.3574748821040364,0.0118621935246749,0.009753194178512,0.0059087712177403,0.3491268586441262,0.3172483861845289,0.0496900265284907,1.0,0.4497614344806672,0.3583647070912619,0.137121464666508,0.9554258971165236,0.0,0.5264763109784449,0.0061313553995079,0.0258894014028364,0.8556401249501483,0.0154168328399009,0.0058443539862413,0.0881771096099518,0.0456588129002588,0.0090689721554932,0.0348050369820488,0.4880212000192255,0.0,CC1=CC(=O)C(C(C)C)CC1,2,1.793354133,CC1=CC(=O)C(C(C)C)CC1
8454,0.5740518116633677,0.9352098406506356,0.0153486806943922,0.1191041560268205,0.4570579372808641,0.0353011962482369,0.1355936373534685,0.0291760973927409,0.3490901902779664,0.4733528305716813,0.0484803835295788,1.0,0.6219825092556702,0.3572206623556741,0.1898704314461045,0.8507699855552938,0.0,0.3878025258402862,0.0230132361128571,0.1084274737267556,0.8566542704783703,0.0514704013165773,0.0325673747544506,0.0949312603744736,0.0456588129002588,0.029405360275171,0.1745021772819445,0.4879386972009401,0.0682180490842675,CCSN(C)C(=O)Oc1cccc2c1OC(C)(C)C2,0,4.0513485860000005,CCSN(C)C(=O)Oc1cccc2c1OC(C)(C)C2
6588,0.6090306955048506,0.9380068743794382,0.0803103782735208,0.1172001447292855,0.5557351265486933,0.0844364562550285,0.1357236441047273,0.1075551379634482,0.3468476428999886,0.4455820971603406,0.0329927006170975,1.0,0.7971710872250733,0.3587595284296953,0.2357079375788204,0.8492847674787708,0.0405904669633552,0.5214206252406122,0.1001275120777284,0.13743750132568,0.856247095769932,0.135482743853075,0.108002173883477,0.112607128393436,0.1146572665260873,0.0988742682305698,0.1745194866401299,0.4878636934609913,0.2675684648602629,COC1(NC(=O)CSCC(N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC21,3,1.715614849,COC1(NC(=O)CSCC(N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC21
2779,0.5743383736131646,0.7522009231998157,0.0062194421900671,0.1188470880853613,0.4934002306791291,0.011719501361781,0.1356457975412236,0.0396837738741894,0.3524378127814606,0.3544705244302001,0.0247553382180313,1.0,0.5664158919196504,0.3574138844330099,0.1935933702945014,0.8492504765263916,0.0,0.3753083513469787,0.0147303388947755,0.1266354232589804,0.8535880300081768,0.035421707009855,0.0274998799842519,0.2344359613881835,0.0803187759551967,0.0187328758866676,0.1745017006933801,0.4882211224676571,0.1162637734057079,COc1ccc2c(c1)N(CC(C)CN(C)C)c1ccccc1S2,2,2.475117569,COc1ccc2c(c1)N(CC(C)CN(C)C)c1ccccc1S2
5461,0.4413994132614824,0.7311829962448907,0.0067578534808685,0.3130401390449268,0.4367830045388777,0.0118621935246749,0.0117889846433127,0.0059087712177403,0.3473625683643677,0.3096415304733586,0.0292568759261472,1.0,0.4542166177133492,0.3566309467089226,0.2155751177943415,0.9470357606650897,0.0,0.5191730823675624,0.0061313553995079,0.0280895348853616,0.8556372564506892,0.0145902112202397,0.0056336982944495,0.194338353031287,0.0256924896526316,0.0130272794573251,0.0348050658953909,0.4880211377613869,0.0,CC(=O)CCc1ccc(-c2ccccc2)cc1,2,2.337997858,CC(=O)CCc1ccc(-c2ccccc2)cc1
12751,0.5760794688363904,0.735622897034266,0.0233456719254141,0.1174198779761268,0.4329086270025587,0.0356930943030305,0.135688824670291,0.0468162908903085,0.3489073424176269,0.4890742198921462,0.0292568759261472,1.0,0.7143101355566612,0.3618516439745122,0.1954759155969569,0.8489163432773988,0.006048062309157,0.5371170107139913,0.0393563333991846,0.1344233990455905,0.8569069140983292,0.0063445084526332,0.0451934729410537,0.0534359083917674,0.0140064392381388,0.0577145853858713,0.1745106221032386,0.4876656993035589,0.1507146020709965,CCCC(=O)N(C)C(=O)ON=C1CSCCS1,2,1.897443282,CCCC(=O)N(C)C(=O)ON=C1CSCCS1
9578,0.5740445676036543,0.7258692622392974,0.0092915536728755,0.2747803057134417,0.3897503728477042,0.0126340903972739,0.0072108557169808,0.0356879405171117,0.3548445950593904,0.2511503321381094,0.0843348921174448,1.0,0.4891815964918076,0.3607716322716324,0.1144936981459779,0.9672908498611432,0.0,0.5396159318655869,0.0084301646881341,0.0264315859727644,0.7121312504287332,0.0167359490870049,0.0132367336033187,0.0929560240249584,0.0048356959214902,0.0353451091397897,0.0347353424799234,0.488312212026985,0.1069281056587395,OC1CCC(N2CCCCC2)CC1,3,1.388089355,OC1CCC(N2CCCCC2)CC1
3601,0.5769656965241696,0.7280713960986666,0.0094182386824758,0.28903179367574,0.3569589889387622,0.0,0.0112026317692004,6.257541731269304e-05,0.3253613912480861,0.3353310943817273,0.0292568759261472,1.0,0.4753149184320559,0.3570166248011759,0.2025059257949765,0.9489740391790464,0.0,0.5130374234691537,0.0085451051525655,0.0,0.7230972165729465,0.0094099417609976,0.005750590097543,0.1038034652613759,0.0190096627068851,0.0060459814369954,0.0177824059547543,0.5348788037323743,0.098403800522871,CC(C)c1ccc(C#N)cc1,2,1.570916964,CC(C)c1ccc(C#N)cc1
1070,0.5763633584099377,0.9352036142442876,0.0129020764464854,0.1174213424234896,0.2946231170265868,0.0128832962891735,0.1356642932928703,0.0227313138245731,0.3523598060670909,0.2913214790179613,0.0275291355380874,1.0,0.6367668935378826,0.3612134450046365,0.1396631624899221,0.849008262316283,0.0,0.6411631400058769,0.0207934483935274,0.0207670701090875,0.7274906450844136,0.0,0.0177750292212782,,,0.0,0.1745026036270647,0.4877002377101583,0.143353167749388,CSC(C)(C)C=NO,2,2.254152484,CSC(C)(C)C=NO
4934,0.5752087391199774,0.9423337098965152,0.0474395771887804,0.0312146162494557,0.49264254489539,0.0579568968897981,0.1359438445681802,0.0413823983258458,0.3467922397799844,0.4491418714890552,0.0073150520623366,1.0,0.7845200897378894,0.3585191651614148,0.2876807741510763,0.8448926183511548,0.0271836191123838,0.5313551964628517,0.0561951114383721,0.0844804205683139,0.8557272358530655,0.0534002225994586,0.0639338958354416,0.0991653507553155,0.1194087072819421,0.0546431719252805,0.174552106198605,0.4879291757757232,0.167691772045273,CN1C(C(=O)Nc2ccccn2)=C(O)c2sc(O)cc2S1(=O)=O,1,3.548243195,CN1C(C(=O)Nc2ccccn2)=C(O)c2sc(O)cc2S1(=O)=O
863,0.4394238454339281,0.7033420263260498,0.008008867950672,0.2819578890938022,0.204328640270571,0.0126340903972739,0.0660242844273685,0.0173391033952222,0.3521601520351288,0.2660523865706163,0.0193148488112453,1.0,0.6044361641641572,0.3624607731937058,0.1382117463026166,0.9751739786421062,0.0,0.6939480796141954,0.0072663924857671,0.0257235867297421,0.7113009989194572,0.0,0.0110347399689586,0.0129087470659252,,0.0,0.2040017793593455,0.4883123231263785,0.0,CC(O)CCl,1,2.674590196,CC(O)CCl
7171,0.4415804109474268,0.7614117993507094,0.0135157069617371,0.2821991423060552,0.4601655284104982,0.0237243870493498,0.0660693563091747,0.011754967018168,0.3489242325067529,0.3853484184702213,0.0088237253238037,1.0,0.6029777838793434,0.3570662153158414,0.3439835466071673,0.9491195514329216,0.0058740282821991,0.5318906053205227,0.0122627107990158,0.1169618478359662,0.8558249666985319,0.0688025774604763,0.0237370641141725,0.2203647127948514,0.2055789852299942,0.0306906389537127,0.2040105774792929,0.4879716171930641,0.0,O=C1c2ccccc2C(=O)C1c1c(Cl)cccc1Cl,1,2.791993578,O=C1c2ccccc2C(=O)C1c1c(Cl)cccc1Cl
2670,0.4423366922180194,0.7695959316761802,0.0601595439339654,0.2581913572998922,0.5335995663627695,0.1075518655188021,0.0120925867410998,0.0656171372901322,0.3490362953104043,0.4526143002930304,0.0551495788002337,1.0,0.5944833999642063,0.3562576852915305,0.2217639559990993,0.9449766214651272,0.0370361221506175,0.3695639498179217,0.0545823530468202,0.0530777646239325,0.8561227376954239,0.0619376932982395,0.063027880624041,0.2233753565209541,0.2458319355038721,0.0208110988070147,0.0348639036739453,0.4879648760423926,0.0,COc1c2ccoc2cc2oc(COC3OC(CO)C(O)C(O)C3O)cc(=O)c12,2,2.444020336,COc1c2ccoc2cc2oc(COC3OC(CO)C(O)C(O)C3O)cc(=O)c12
12624,0.4435728765546745,0.9672975815498864,0.0439953284902709,0.2316883510686901,0.5432505953261421,0.0614648615112773,0.010677258331912,0.0443758775860802,0.3489957643468522,0.4553357391574041,0.1301217719100711,1.0,0.5255141591653913,0.3579635306115858,0.1748604215900394,0.9535037487498677,0.0395700218597119,0.4043996030523302,0.0399166681632872,0.0783176851176391,0.8577631574169305,0.1133826037760988,0.0362718753256969,0.2674126092554306,0.0698462094328029,0.0771586324637387,0.0348893467415464,0.4877547422607321,0.0,CC12CCC(O)C=C1C(O)CC1(O)C2CCC2(C)C(c3ccc(=O)oc3)CCC21O,0,4.920659599,CC12CCC(O)C=C1C(O)CC1(O)C2CCC2(C)C(c3ccc(=O)oc3)CCC21O
7898,0.5815835093878372,0.7644542986130416,0.0499732773807874,0.2811070983401671,0.5652447761274608,0.082783186220895,0.0113488085929761,0.0571808285818021,0.3471935845946991,0.4349135623257969,0.0686389859456524,1.0,0.6010039763490198,0.3570341051747546,0.179306311404977,0.9490466026209456,0.0226109287573403,0.4166886484923737,0.0453404213286399,0.1607310981845411,0.9952025668510122,0.0233419171272157,0.0629552959018763,0.2769123548842677,0.221481910413388,0.0099729615734309,0.0349685058327597,0.4852822455463633,0.0719863712436474,CCCOCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCOCCC)C1c1cccc([N+](=O)[O-])c1,2,2.524,CCCOCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCOCCC)C1c1cccc([N+](=O)[O-])c1
4490,0.4411007969721852,0.9378611849758314,0.0109622122369801,0.0212425417411612,0.3863509860374865,0.0335766908642588,0.14290656485375,0.0206073596724051,0.3513661985560455,0.4282125781256971,0.0564706720529779,0.8894790710806804,0.6360266638204621,0.3608019284677886,0.1501999100457706,0.8269886209842755,0.006668792743928,0.5324220395237549,0.0249959591242973,0.0622072743309023,0.8540017782178322,0.0063445084526332,0.0321071933039764,0.0392661070671372,,0.0222143542724669,0.1748346598813137,0.4882527945595233,0.0,COP(=S)(OC)OC1CCCCC1,2,1.888357693,COP(=S)(OC)OC1CCCCC1
3956,0.576657666366686,0.7556188340579313,0.0444466438369722,0.2864021594643793,0.557360749681148,0.058740198971799,0.0113766820632881,0.074751326904191,0.3491380631463167,0.4308119303883925,0.0090982735100735,1.0,0.6477150877478052,0.3568686638936689,0.2179401724548473,0.9483043941293438,0.0060587090966886,0.3763017967123756,0.0403261435678238,0.1646291826758684,0.8557438247327214,0.0585238739154868,0.0670539015278025,0.2763454846360182,0.1369918549550887,0.0278863181267265,0.0348176214731246,0.4879943479582299,0.1978360541531911,COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC,3,1.779580139,COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC
3618,0.5769656608921936,0.9361389382414296,0.0161760921633444,0.2659727425407148,0.3162752289574645,0.0118621935246749,0.0079922556025808,0.0059087712177403,0.3252503827792986,0.3426911648147654,0.0402155468199098,1.0,0.55984411157485,0.359987190167502,0.1519930450829431,0.9632981252633518,0.0,0.5037326710349995,0.0146764605520734,0.0236892679203112,0.8556416650418609,0.0,0.0113358262917876,0.0182557251738753,,0.0,0.034805034849501,0.4880211731635536,0.117874934510532,CC(C)(C)C(=O)CC#N,1,2.645717286,CC(C)(C)C(=O)CC#N
7637,0.4416017913817007,0.9381504625138842,0.0215245749124091,0.2401623548970361,0.5032252958502289,0.0363584774466237,0.0097736611813793,0.0230874874768919,0.3472580513000305,0.3143253844826449,0.1155438370822358,1.0,0.4747053893824426,0.3588544645413685,0.1475670688149854,0.9578442917231492,0.0,0.5195223694344842,0.0195291032847829,0.0798683376910345,0.8558137978798357,0.086567667045482,0.0175289462455577,0.2726244331113509,0.1312939396204612,0.0812065221231228,0.0348169896335972,0.4879714954783292,0.0,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C,1,3.049014301,CC(=O)C1CCC2C3CCC4CC(O)CCC4(C)C3C(=O)CC12C
4281,0.5751450702363281,0.7464728448013492,0.0286149765434786,0.296816370482703,0.3769982769673479,0.0235625903194555,0.0660272079942138,0.0102629168962169,0.354346969453357,0.4178409216282133,9.134120781371808e-05,1.0,0.7845400582242179,0.3573730475727006,0.3043068427466232,0.9504860401964722,0.0,0.412764114175304,0.025962177403423,0.0265388823119662,0.8557381286311996,0.0397750538281504,0.031006164588634,0.0785322141342744,0.0668855020008918,0.0131380684921482,0.2040017831594678,0.4880043154561307,0.197393767685497,Nc1nc2cc(Cl)c(O)cc2o1,2,2.23680557,Nc1nc2cc(Cl)c(O)cc2o1
11683,0.5735947004394502,0.9412088961251928,0.0457491240919258,0.0315771361908101,0.5347439472802504,0.0562704109817062,0.1359128311551378,0.0274515800352947,0.3467654386621746,0.4289639887134165,0.0073150520623366,1.0,0.6692591521132862,0.356581724148106,0.2785705655651682,0.8463984755276618,0.0214297056226094,0.3782285527738055,0.0445178786300533,0.0752163799708483,0.8559844527469977,0.0420540090639145,0.0501156560966323,0.2841665383980945,0.2619422288293747,0.0203551241520705,0.1745499626011164,0.4879208284626568,0.0826498053676376,COc1cc(NS(=O)(=O)c2ccccc2)c2c(c1N)C(=O)c1ccccc1C2=O,2,1.957813938,COc1cc(NS(=O)(=O)c2ccccc2)c2c(c1N)C(=O)c1ccccc1C2=O
7489,0.9956562181090758,0.7490404319883348,0.0253726320790197,0.2866993665958903,0.4037083076329937,0.0225818538579053,0.0076762754216099,0.0163964155971008,0.3488936815245652,0.4810026782126255,0.0282301094585504,1.0,0.7583177140675015,0.3600847650965715,0.2187241999882669,0.9639866623298632,0.0231214201276187,0.5028606593938435,0.0230204198918841,0.0289035036829259,0.9951931263559852,0.0268817379475159,0.0381839869298643,0.070778294160327,0.0380193254137702,0.0116239331028386,0.0608287727407942,0.4132595804881082,0.1874474907047087,O=c1[nH]c(=O)n(C2CCCO2)cc1F,2,2.332913871,O=c1[nH]c(=O)n(C2CCCO2)cc1F
4398,0.4407341586801709,0.9411698007513808,0.0067578534808685,0.0256294166117921,0.508231764913362,0.0112944136475237,0.1358961812081092,0.0172243539166687,0.3515431748404635,0.3010711414750684,0.2285590013843818,0.9021876706142328,0.4211092271863154,0.3611365700587892,0.096603750246103,0.8652987654563092,0.0070889398346808,0.4889069192360178,0.0096549990122303,0.0742701781987801,0.8536815976738408,0.0,0.0134566436745057,0.1485814012899098,0.0217606316467063,0.0,0.1650785297182657,0.4881798495423165,0.0,CCCCCCC(C)P(=O)(C(C)CCCCCC)C(C)CCCCCC,3,1.7257779869999998,CCCCCCC(C)P(=O)(C(C)CCCCCC)C(C)CCCCCC
6494,0.5748912249944638,0.7587143785727032,0.0237217680476652,0.3246619855467049,0.4302067712612699,0.0237243870493498,0.0109021089474983,0.0218314256737529,0.3485311258609614,0.4291609112061533,9.134120781371808e-05,1.0,0.6301908417243794,0.3573283465427632,0.3280434053207684,0.9505911926820202,0.011480731229205,0.5292029846663395,0.0215226019647635,0.1028968682959475,0.8559729396934592,0.03264006364657,0.0254296453871811,0.1571623083467859,0.1323839235092896,0.012767258725095,0.0348171075018591,0.4879648166330868,0.1597571401647546,O=C1C(=O)c2ncccc2-c2cccnc21,0,4.623646178,O=C1C(=O)c2ncccc2-c2cccnc21
5809,0.442297306910363,0.9365817243610294,0.0153724341336922,0.2582142251975486,0.4234564584956752,0.0353011962482369,0.008094948801805,0.0256248614226001,0.3491019217041924,0.3956726531959939,0.0783880138405032,1.0,0.4868834314957049,0.3599951540844276,0.1213014128105405,0.9633800293688594,0.0,0.4141999904135097,0.0139473069808372,0.0,0.8565402594261482,0.0109890109890109,0.0186154961760829,0.0687800418823053,0.009937452469845,0.0052359735152472,0.0348413885043839,0.4879394276157077,0.0,CCC(C)(CCC(C)C)C(=O)OCC1CO1,2,1.814498736,CCC(C)(CCC(C)C)C(=O)OCC1CO1
1217,0.9965238632540884,0.9361525466369546,0.0268374275025238,0.2754040659051696,0.511440723155571,0.080522344133884,0.0111681589976659,0.0379741615474521,0.34909740106142,0.4650481479393992,0.009205005846731,1.0,0.6849807863311929,0.3572232333162256,0.2237148871844084,0.9499938722888344,0.0175777531536891,0.4177084464134368,0.0243494190118711,0.024880933399369,0.9966187975595826,0.0182532148832433,0.0485109600979506,0.2055063826825201,0.056942298091203,0.012091962873991,0.0608763635742633,0.4131881261697135,0.0499529150385712,O=C(OCCOCCO)c1ccccc1Nc1cccc(C(F)(F)F)c1,1,3.102042318,O=C(OCCOCCO)c1ccccc1Nc1cccc(C(F)(F)F)c1
9119,0.5770479838798164,0.720798878139308,0.0232150280092638,0.2989473939813004,0.3207102610655415,0.0,0.0660643654744829,0.01517726340069,0.3490510983017983,0.4618029652434783,9.134120781371808e-05,1.0,0.8459819464875967,0.3658832769341058,0.4166636836256845,0.9937673264445276,0.0056475573249734,0.5559512976467598,0.0210628401070382,0.0,0.855687041421065,0.0179449798006093,0.0369898002945446,,0.0217606316467063,0.0027206916466479,0.2040105701707499,0.488018985999605,0.4093623082597296,O=c1nc(Cl)nc(Cl)[nH]1,2,1.675953699,O=c1nc(Cl)nc(Cl)[nH]1
10912,0.591142936320536,0.705163077046714,0.0129337476988855,0.3004721230018572,0.3370623404741105,0.0,0.0066380507055366,0.0183580028414777,0.3418454348768232,0.2381890942474528,0.0474637397507181,1.0,0.5696616984298363,0.361295421153658,0.1227524505913168,0.9698934457907366,0.0,0.5629590771184021,0.0117347030405344,0.0572634389105794,0.8585999672634905,0.0,0.0192006201345257,,,0.0,0.034900038554144,0.4858770155168896,0.2531081427986462,O=NN1CCCCCCC1,1,2.701119269,O=NN1CCCCCCC1
9994,0.4394244079268037,0.93635463318024,0.008008867950672,0.2526375145360099,0.412580187292072,0.0126340903972739,0.0104828780916691,0.0113950958760366,0.3527052688215958,0.2779046318617449,0.079130109433094,1.0,0.4275380812356322,0.3578115425472494,0.1240900681983306,0.9528037386977938,0.0,0.6021853230135149,0.0072663924857671,0.0258894014028364,0.7113062996041785,0.0192038120407299,0.0056068357967502,0.0806015169772464,0.0426752498792811,0.0090689721554932,0.0347353499627288,0.4883122360380244,0.0,CC(=CC1C(C)=CCCC1(C)C)C(C)O,3,1.443721819,CC(=CC1C(C)=CCCC1(C)C)C(C)O
6024,0.5759795387250535,0.7133371109262437,0.0189671212811021,0.3608550014736157,0.4249563039930407,0.0,0.0108901413056954,0.0060869999774567,0.3491634265176125,0.3297368586743205,9.134120781371808e-05,1.0,0.5363529713725994,0.3574511881161518,0.2255859455183906,0.9510925137952584,0.0,0.610884722861925,0.0172087426590757,0.0497618667987381,0.6057710628128623,0.0126890169052664,0.0193151446763187,0.1181086557351238,0.017271424783737,0.0139625960406593,0.0176785551351932,0.5352714138541332,0.2272323331948151,N=C(Nc1ccccc1)Nc1ccccc1,1,3.112646117,N=C(Nc1ccccc1)Nc1ccccc1
4330,0.9965240231265372,0.9361849985748736,0.0257170569488707,0.266461715927575,0.526113705579948,0.079750447261285,0.0113887973166453,0.0312625914552778,0.3488884692570381,0.4653959496498402,0.058803691167408,1.0,0.661617863954944,0.3569511158253979,0.2082414318596714,0.9486047027563572,0.0352508561471795,0.4104610668445937,0.0233329142795567,0.0757997989324356,0.996619440180012,0.0227752484884639,0.0481387807089511,0.1833639334544369,0.2378485177258093,0.0101017490821426,0.0608763718555033,0.4131880879280435,0.0448043737895518,CCOC(=O)C1=C(C)N=C(C)C(C(=O)OCC)C1c1ccccc1C(F)(F)F,2,2.511084124,CCOC(=O)C1=C(C)N=C(C)C(C(=O)OCC)C1c1ccccc1C(F)(F)F
4471,0.5769653325197559,0.7069582232085124,0.0094182386824758,0.3328489493047117,0.238286411496581,0.0,0.009227816709099,6.257541731269304e-05,0.3252551146339731,0.3040680595930971,0.0197823962175663,1.0,0.5049266387897957,0.3587603094825966,0.1677433953854702,0.9574998817579584,0.0,0.5022254768836099,0.0085451051525655,0.0,0.7230248013071979,0.0,0.0056014002084211,0.0182557251738753,,0.0,0.0177823483587374,0.5348788530119892,0.1757265965606763,C=C(C)CC#N,2,2.176723475,C=C(C)CC#N
12670,0.5736726797881613,0.7069586131441573,0.02182149290366,0.3061252933787332,0.3318543912398896,0.0118621935246749,0.0062869327741446,0.0192660477215678,0.3473368216284626,0.3538716226580006,0.038731355634728,1.0,0.5479530883725603,0.361584409444143,0.102375020606031,0.9712854463702066,0.0,0.5565027591350085,0.0197984949982938,0.0,0.8556395343551183,0.0,0.0177451515718711,0.0198881137613893,,0.0,0.0348051499920554,0.4880207072663561,0.2283250714680098,CCCCCNCC(N)=O,3,1.459095066,CCCCCNCC(N)=O
12536,0.5959024513803983,0.9378669801528384,0.0284289079356281,0.0212420008988727,0.4881992253423368,0.0452961922260398,0.1429067078288617,0.0304943053860259,0.349001863165132,0.4893339179092029,0.0409576424125007,0.8600849919977872,0.6906248394861204,0.3591683098434101,0.167228012474535,0.8269887968047359,0.0121868409716472,0.3864451155616115,0.0408433756577647,0.0824839802612221,0.8557947068790316,0.0166750357136659,0.059340011242446,0.0576666779755668,0.0388345480152746,0.0031415841091483,0.1748346663223817,0.4879891549385938,0.1116573559831926,COc1c(OP(=S)(OCC(C)C)OCC(C)C)cnn(C)c1=O,1,3.431249367,COc1c(OP(=S)(OCC(C)C)OCC(C)C)cnn(C)c1=O
4706,0.99580856522532,0.7511920817328863,0.013111898493636,0.2871589084516938,0.4372316144624061,0.0343587953895226,0.0660260038136791,0.0102629168962169,0.3544937079283185,0.3747712602011355,0.0090982735100735,1.0,0.7338014841159937,0.3571798264375555,0.2965878561790616,0.9497019533770648,0.0176068882930334,0.5508005986435514,0.011896338068641,0.102326065289381,0.9953476102103014,0.0269725124676638,0.0301401800421594,0.1644765843174225,0.0962106536458378,0.0099191705986397,0.204001785327527,0.4132079116368076,0.0732519590698536,OC(c1ccc(F)cc1F)c1cccnc1Cl,2,1.863579451,OC(c1ccc(F)cc1F)c1cccnc1Cl
7868,0.5738910249846867,0.74537295657322,0.1375007422949781,0.2558110747600244,0.5978614530257162,0.1713897313488775,0.0074354074867251,0.1788838727515178,0.3524456210965752,0.3905008599680148,0.1811544925983227,1.0,0.6469994595147542,0.3607122263940066,0.1426743570234092,0.9669698562961772,0.128538647248225,0.517865403640857,0.1247535065821374,0.0814948914008186,0.8547756914508181,0.0883447703317518,0.1172489196899874,0.1697533177148041,0.5048577807666975,0.0407314254281156,0.034878979934139,0.488100378058861,0.1313722999422065,NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O,3,1.454,NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CO)C(O)C(O)C3N)C2O)C(N)C(O)C1O
2606,0.5956307795617513,0.9378601272513296,0.0242720560581167,0.0244086802315723,0.4442304337108373,0.0336788742236962,0.1391457581512651,0.0295440076786129,0.3516072007446421,0.4590753593925075,0.0456334407151844,0.8608510169908765,0.7793536205991384,0.3637467136481792,0.2069108319254362,0.841932876903574,0.0067472271147498,0.5415509535141871,0.0538639751441245,0.0,0.8545991312601174,0.0155408083777263,0.0596598952063436,0.0285384684184592,0.0072535438822354,0.0257489022073329,0.1745803563262029,0.4881258882964433,0.1408499837884372,CCOP(=O)(OCC)SCc1nnc(SCC)s1,1,3.201,CCOP(=O)(OCC)SCc1nnc(SCC)s1
10077,0.5737770528809512,0.7046082956069891,0.0255428650606702,0.2787628739033614,0.3931992222765287,0.0252681807945478,0.0660641350948528,0.0610796167446093,0.3524253392000758,0.2869130787402476,0.0181052058123334,1.0,0.6690529702808689,0.362655948818049,0.1422193477656957,0.9761955591168664,0.0121174181933772,0.6590523792818144,0.0231748711409636,0.1659740512806432,0.7114616040164246,0.0,0.035911830804868,0.0537025518953995,0.0020724411092101,0.0,0.2040105719035425,0.4882608240843308,0.1768950209942887,OC(CCl)CNCCNCC(O)CCl,2,2.389431898,OC(CCl)CNCCNCC(O)CCl
4246,0.44277542614393,0.940982622769616,0.0215245749124091,0.0309095704395229,0.3570856179477237,0.0334606129678493,0.135982975310662,0.0200579760947294,0.3457896678602558,0.3878427596256507,0.0073150520623366,1.0,0.6625478171066529,0.3574578266620682,0.2350418788458566,0.8447499758685274,0.0097643157379881,0.5185491862350478,0.0225391066970779,0.0273674705566632,0.8550185252016664,0.0109890109890109,0.024096085773494,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.1745503846310945,0.4879754665451976,0.0,CS(=O)(=O)c1ccc(O)cc1,2,1.736358674,CS(=O)(=O)c1ccc(O)cc1
685,0.4428039393154652,0.937640514782228,0.0220748629228607,0.0310042890162514,0.4680430763882931,0.0457856935472754,0.1357380948618265,0.018366848283712,0.3504132824547758,0.5278510884431029,0.1167534800811477,0.822029727751904,0.5127596318723286,0.3607711898542429,0.1077814849251075,0.8697146918003164,0.007764696462892,0.562254229798473,0.0235520195398789,0.0,0.854603911069382,0.0,0.032010401870331,0.081180010632496,0.0024178479607451,0.0,0.1650834107029551,0.488106692977346,0.0,CCCCC(CC)COP(=O)(O)OCC(CC)CCCC,2,1.814703107,CCCCC(CC)COP(=O)(O)OCC(CC)CCCC
2452,0.442334123317728,0.9381447892186188,0.0171697777073972,0.241599357347794,0.510245769176686,0.0354438884111308,0.0104065469359108,0.0181134609416756,0.3488463321599954,0.3901079142133685,0.1250183167908167,1.0,0.4759075340301016,0.3579713469197781,0.1549539019387505,0.9535401775503276,0.0,0.4125240748958418,0.0155780248199565,0.0798683376910345,0.856605502382476,0.0837482488758132,0.0183311820415543,0.2810017696039887,0.0872261808612092,0.0762350189769111,0.0348439438288773,0.4879130693801291,0.0,CCC(=O)O[C@H]1CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C,2,2.537,CCC(=O)OC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C
1074,0.4422702730831975,0.7069952751654864,0.0104119242265286,0.2844133906185846,0.3131462271604935,0.0235816948864559,0.0069092891121855,0.0127756549743119,0.3473069003676656,0.3913871428845247,0.0402155468199098,1.0,0.4928210976876827,0.3609949741626607,0.1117964503739082,0.9683651101767368,0.0,0.4099316304594024,0.0094466694204486,0.0302896683678868,0.8565168987773664,0.0,0.0120022818545116,0.0277427029091172,0.0036267719411177,0.0,0.0348392709228145,0.4879543920793766,0.0,CC(=O)OCCC(C)C,3,1.114524192,CC(=O)OCCC(C)C
3666,0.3445403183459476,0.4998472771394976,0.0,0.2901740414898517,0.2013510263114029,0.0,0.0660242972971345,0.0060065829364983,0.3524658694710767,0.2016916083560992,0.0292568759261472,1.0,0.4668856631917988,0.3619172836718757,0.1180192163777171,0.9727719186334132,0.0,0.7385311206654708,0.0,0.0257235867297421,0.3050763434869595,0.0,0.0055860703502872,,,0.0,0.2040017792793435,0.7932553986491109,0.0,CCCCCl,2,1.539954311,CCCCCl
7822,0.4422690933501796,0.7268651492545546,0.0104119242265286,0.2823856629295307,0.3192252124435004,0.0235816948864559,0.0070711087319322,0.0127756549743119,0.3491353329599918,0.392328796381378,0.038731355634728,1.0,0.511553798562162,0.3608913472252533,0.1359822208111756,0.9677505008478914,0.0,0.4104930021274746,0.0094466694204486,0.0,0.8565191549582073,0.0051802694592421,0.0123821627019306,0.0459755785004157,0.0145070877644708,0.0,0.0348392544967659,0.4879544095996614,0.0,CC1CCCCOC1=O,3,1.133,CC1CCCCOC1=O
8239,0.3445559337383885,0.7121075807920623,0.0,0.2981363151151033,0.3204701572930655,0.0,0.0660272030596699,6.257541731269304e-05,0.3418391972887821,0.3079582225656921,9.134120781371808e-05,1.0,0.4955915634770945,0.3570807966085603,0.2631902209500753,0.949132126918529,0.0,0.6057046789758939,0.0,0.0219728006738215,0.576700515464395,0.0125062767852494,0.0058256857545009,0.0851659693582735,0.0048356959214902,0.0060459814369954,0.2040017817870763,0.7855170973907968,0.0,C=Cc1ccc(Cl)cc1,3,1.425750486,C=Cc1ccc(Cl)cc1
10334,0.5740460915975849,0.9583072880160842,0.0381242700766048,0.2438735399556766,0.4908914408702453,0.0724315705674597,0.0093834622669809,0.070921450590642,0.3488852916990661,0.4354625728174408,0.0746674131888128,1.0,0.5975034892114971,0.3587172100256439,0.171836114494939,0.9572206096519508,0.0288431658217679,0.4147636206706865,0.0345898960147985,0.0572634389105794,0.8568566439068886,0.0522299782642301,0.043965435237833,0.1283964243756739,0.0825194830327841,0.0490521307512847,0.0348639346439546,0.4878635054719881,0.0611329901165941,C[C@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23,1,3.692821559,CC1C(=O)OC2CCN3CC=C(COC(=O)C(C)(O)C1(C)O)C23
1601,0.6032577313877738,0.74134948988361,0.0545576911657,0.2581914415852286,0.4345872386165004,0.0860012003153385,0.0065277337743983,0.0772720053869587,0.3524159462151347,0.470160919358342,0.045400550905383,1.0,0.6708863014366713,0.3613585946237183,0.1507226764028891,0.9698078920410887,0.0370361221506175,0.2725430466851898,0.049499829385248,0.0,0.9951950429323574,0.0176028829360802,0.0554710827791443,0.0453969544143255,0.088255949006193,0.0057002059640366,0.0348128417692307,0.4876549829418036,0.1448210798710155,C[N+]([O-])=NCOC1OC(CO)C(O)C(O)C1O,1,2.9704209230000003,C[N+]([O-])=NCOC1OC(CO)C(O)C(O)C1O
11423,0.0999422596662302,0.7024466308562987,0.0,0.2003114361587602,0.1611874666934929,0.0,0.4201824272463652,0.0,0.3513009997544082,0.2628098980090784,0.0,1.0,0.5342357653820416,0.3674492725392855,0.7657026748154618,0.8612232581888873,0.0,0.7603186871659666,0.0,0.0,0.428070574775077,0.0,0.0161680122520539,,,0.0,0.9999756121976968,0.8020015238954801,0.0,IC(I)I,1,3.044971257,IC(I)I
11521,0.4394234774963981,0.7042389400441846,0.008008867950672,0.2816946762781121,0.2920513742951754,0.0126340903972739,0.0067495921736893,0.0113950958760366,0.3524257668702755,0.2380963772138164,0.0674293429467405,1.0,0.4284499156363017,0.361201369361761,0.0831845781411222,0.9693262504576728,0.0,0.6895085783119324,0.0072663924857671,0.0,0.7113014128362394,0.0,0.0057047347529274,0.0329918196889288,,0.0,0.0347353273791627,0.4883122982910028,0.0,CCCCC(O)CC,2,1.793379471,CCCCC(O)CC
3985,0.5815760429700154,0.9390158589604852,0.024386864348067,0.0202021646194792,0.4742069938493294,0.0345652543005936,0.1429332748491502,0.0117182750457752,0.3473180634491184,0.4294531475662937,0.0103079165089854,0.8779213370249631,0.72279429590409,0.3574391949193812,0.2562114170058846,0.8265851950940818,0.0113303481514816,0.4301448472106747,0.0371760564645031,0.0762838381167971,0.9952014070524156,0.0138961867111499,0.0449572007800887,0.1258895464808202,0.011514283189158,0.0130272794573251,0.1748346250303826,0.4852863526524634,0.0600376869743321,CCOP(=S)(Oc1ccc([N+](=O)[O-])cc1)c1ccccc1,0,4.606529151,CCOP(=S)(Oc1ccc([N+](=O)[O-])cc1)c1ccccc1
3389,0.4422618767832076,0.7107038895262997,0.0104119242265286,0.3162349929229794,0.3553067001095742,0.0235816948864559,0.0109342758182136,0.013284044807376,0.3417850289858427,0.4762130455689936,0.0095658209163945,1.0,0.5286706772879272,0.357250416034245,0.2036746680575554,0.9500650634229584,0.0,0.4117774776653752,0.0094466694204486,0.0280895348853616,0.8552742281444627,0.0063445084526332,0.0121044609871553,0.0583700646296709,,0.0069812980203296,0.0348391563599488,0.4879544333044008,0.0,O=COCCc1ccccc1,2,1.6687475530000002,O=COCCc1ccccc1
2308,0.1407805858554853,0.749220191399356,0.0,0.2855601705866805,0.3733383047352621,0.0,0.0113249598168817,6.257541731269304e-05,0.3524304130413981,0.2864439675412569,0.0584224106444807,1.0,0.3783626748292641,0.3569439395047442,0.1421541392173981,0.9485667552305695,0.0,0.5830937707602234,0.0,0.0,0.5937315909231011,0.0084593446035109,0.0,0.0887033161588275,0.0575264994862477,0.0060459814369954,0.0028009686962751,0.7853292179383573,0.0,CC(C)c1ccccc1C(C)C,2,1.909224298,CC(C)c1ccccc1C(C)C
8541,0.5753523619509113,0.7091634258805612,0.0038480571666105,0.3310929075502998,0.3207102610655415,0.0,0.0005387287903902,0.0565193107645804,0.3545334586625916,0.2446191789803393,9.134120781371808e-05,1.0,0.5061179535012578,0.366732594716173,0.0948903434796412,0.9980769254901424,0.0,0.5355759746341653,0.0034913166071011,0.0,0.7130726844611506,0.0179449798006093,0.0207632480044749,,,0.0068828659315212,0.01761740341449,0.5354467394567216,0.4342550992739594,CN1CN(C)CN(C)C1,2,2.050588203,CN1CN(C)CN(C)C1
10804,0.5745578463879017,0.740052528891837,0.0398741067717096,0.2700044712385901,0.4796677262317852,0.0471633897729119,0.135903773352232,0.0370922537656791,0.3488076480577814,0.4687297975061223,9.134120781371808e-05,1.0,0.7771440570131234,0.3574270459482955,0.2452263186672662,0.845234516485618,0.0120961246183141,0.423787905085361,0.0592302580772615,0.0,0.8568366162172023,0.0103605389184842,0.0618888211696149,0.0879930585542454,0.0627214503600532,0.0060459814369954,0.1745210563228139,0.4878579250078246,0.2265990111703433,COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,3,1.6721067369999998,COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC
3986,0.5751724544759067,0.7731938644997702,0.0375423108137532,0.2981308752798456,0.5338727101441916,0.0716596736948607,0.0660275724395479,0.0417475288453231,0.3471874777835518,0.460688254437928,0.0197823962175663,1.0,0.6488514640943712,0.3566199849137581,0.2577766979142213,0.9469824190640512,0.0184079887108688,0.3751362585021425,0.0340618882563172,0.0947845238820134,0.8566960067504966,0.0658383946580312,0.0492839963125418,0.3080795773365513,0.1758263748302951,0.0317340189861134,0.2040017898957643,0.4878618212808778,0.048721677626537,COc1ccc2c(c1)c(CC(=O)OCC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1,0,4.235099408,COc1ccc2c(c1)c(CC(=O)OCC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
11098,0.5961564051440076,0.7622334135807453,0.0034877966705595,0.3317880026585614,0.4596766735887408,0.011583277035703,0.0114082156521349,0.0047953399658866,0.3543609837213994,0.4653009629176765,9.134120781371808e-05,1.0,0.4886574134323059,0.3570525261718773,0.2198661600126992,0.9491413807125716,0.0,0.5616012006049214,0.0031644546613746,0.0752163799708483,0.7171479461192282,0.0468001261401376,0.0142161178667483,0.1849904223561023,0.0426752498792811,0.0350369829159258,0.0188204614210149,0.5275335605182185,0.1408379060916757,Cn1c(-c2ccccc2)cc(-c2ccccc2)[n+]1C,1,2.724688872,Cn1c(-c2ccccc2)cc(-c2ccccc2)[n+]1C
8678,0.4394236373663267,0.9352040190567432,0.008008867950672,0.2566781189879064,0.3403608046865115,0.0126340903972739,0.0084434629776029,0.0113950958760366,0.3540975349193201,0.2514668752998172,0.0681714385393314,1.0,0.4316844393716414,0.35966080840767,0.1017626682389759,0.9618353531813448,0.0,0.676600587270113,0.0072663924857671,0.0,0.7113017437756372,0.0207210778369684,0.0058021792650887,0.0537025518953995,0.0072535438822354,0.0128254634190825,0.0347353324007993,0.4883122817345815,0.0,CC1CC(O)CC(C)(C)C1,2,1.7020093980000002,CC1CC(O)CC(C)(C)C1
9765,0.4422534518836398,0.7069599343742219,0.0147667214315406,0.2898981759143021,0.3794838233348095,0.0244962839219488,0.0660244516489284,0.0172029765039333,0.3473356638746636,0.3932390125290538,0.0758871788764607,1.0,0.5366673523882028,0.3610754723438394,0.1319871058714978,0.9687332367623744,0.0059250464290919,0.5803246801213883,0.013397747885275,0.0538131216151038,0.8556538087215229,0.0,0.0169080741389753,0.0280140018283259,,0.0,0.2040017824646309,0.4879530040575609,0.0,O=C(O)CCCCCCCCCCl,3,1.440306526,O=C(O)CCCCCCCCCCl
5851,0.5741876082680866,0.7612738523573359,0.0482828242839327,0.1172491760223403,0.5070128109110997,0.0599401723330797,0.135645200929167,0.0588054159453956,0.3472210718468227,0.4569339970647832,0.0448004377714218,1.0,0.7008961092454754,0.3580407475529519,0.2181543313322123,0.8493895002725443,0.03497992647577,0.3748190915226332,0.0528941649754853,0.0,0.8560448864499715,0.0908674723059627,0.0565131815533403,0.1421516801942001,0.1715436885241941,0.087515610409396,0.1745017002001913,0.4878988982887151,0.1513984197717579,COC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)C3=CCC=CC3)C2SC1,3,1.56273819,COC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)C3=CCC=CC3)C2SC1
4993,0.5747162114284612,0.7438235970408738,0.005103030542964,0.0819104148225183,0.3614837019612165,0.0,0.287037982888493,0.0197622370965829,0.3544958691563608,,0.0205244918101572,1.0,0.5724422079529328,0.357178436150023,0.2562790201603301,0.7489041939155766,0.0,,0.0046299455828738,0.0,0.7167130795977387,0.0383171819804594,0.0134231607118877,0.0832281087273516,0.0406773778846502,0.0608504044961515,0.5826849002308245,0.5354241513933429,0.1148332675020716,Cc1ccc2[se]c(C)nc2c1,2,2.297198729,Cc1ccc2[se]c(C)nc2c1
9945,0.4422107160003972,0.9378558676257808,0.0140659949721886,0.024409745153451,0.3168551800567042,0.0336788742236962,0.1391436973064057,0.0202524250146473,0.3513620089621612,0.4576861933068413,0.0103079165089854,0.8735529752241122,0.6942183467301597,0.3637787381104884,0.1542227954599572,0.8419601057181624,0.0067472271147498,0.5382485597024085,0.0253731075232125,0.0873746114050403,0.8545903746956905,0.0,0.0315140927625261,,,0.0,0.174577104864167,0.488120564863733,0.0,CCSP(=O)(OC)OC,0,4.091003912,CCSP(=O)(OC)OC
2862,0.4422701343664172,0.7109281329774112,0.0104119242265286,0.2851343288620932,0.421075448611924,0.0235816948864559,0.0111632397627123,0.0127756549743119,0.3491217735617981,0.3910575297175462,0.029998971518738,1.0,0.4883884173433666,0.3570792310126429,0.1759711088181602,0.9492275150027,0.0,0.4149134222424967,0.0094466694204486,0.0280895348853616,0.85651819920047,0.0063445084526332,0.0123890531983637,0.0973208763991128,0.0105601190229257,0.0069812980203296,0.0348392885711923,0.4879543110447117,0.0,CC(C)CC(=O)OCC=Cc1ccccc1,3,1.463984514,CC(C)CC(=O)OCC=Cc1ccccc1
12492,0.5736162590796494,0.9352078152096328,0.0410538609236128,0.2575900093442811,0.4736615467133832,0.0608547613685726,0.0084439252566886,0.0400083815391569,0.3488780873301055,0.3567240009846171,0.0851686593649904,1.0,0.5841704243544665,0.3597683193059019,0.1601196478436238,0.9621785965218762,0.0174922597195802,0.5217270042800826,0.0372478942547726,0.1079578725763962,0.855996689464214,0.0355536838178528,0.0357960505158255,0.1618605699072582,0.1027765996512178,0.0169229324283641,0.034830886715229,0.4879710484073674,0.0589603800335159,CC1CC(C)(O)CC(C(O)CC2CC(=O)NC(=O)C2)C1=O,0,4.996148149,CC1CC(C)(O)CC(C(O)CC2CC(=O)NC(=O)C2)C1=O
10353,0.3460855278267205,0.9679559381650692,0.0,0.2259074117623068,0.4559035368354713,0.0,0.0663736075050464,0.0142975539708905,0.3540616781987581,0.3704337091208057,0.0303445898024061,1.0,0.5947473808084303,0.3585576088854298,0.3703579191266705,0.9560424140479554,0.0139772912511046,0.6465683331874119,0.0,0.0,0.6058755670076944,0.2415894780625757,0.0351685800062601,0.1003102583139054,0.1071078164083419,0.183991084062553,0.204047335142966,0.7877884087501315,0.0,ClC1=C(Cl)[C@]2(Cl)[C@H]3[C@@H]4C=C[C@@H](C4)[C@H]3[C@@]1(Cl)C2(Cl)Cl,0,4.717092485,ClC1=C(Cl)C2(Cl)C3C4C=CC(C4)C3C1(Cl)C2(Cl)Cl
12307,0.5815881433436514,0.9412066031444992,0.0616441338902195,0.0315774207239088,0.5176804784849428,0.0693657937416202,0.1359127848886225,0.030716775134437,0.3464659519891419,0.4392056716765793,0.0262640114794983,1.0,0.7373131277261961,0.3574278091849884,0.2559182748819822,0.8463987387081607,0.0266242099341212,0.5243482197738193,0.0589393150266697,0.1309291663080323,0.9952020809104484,0.0182532148832433,0.0676270875920513,0.1963778911904066,0.0392764237184843,0.012091962873991,0.1745499619277499,0.4852829602762742,0.1403281945214241,O=C(O)CCC(=O)Nc1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1,2,2.418717705,O=C(O)CCC(=O)Nc1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
1131,0.442269768704713,0.7078288301909341,0.0104119242265286,0.3202481529263399,0.3937908404208474,0.0235816948864559,0.0089905633035252,0.0127756549743119,0.349120271392596,0.3958233413216137,0.0584224106444807,1.0,0.4758212299714663,0.3591651092646866,0.1341610678718666,0.959408076599634,0.0,0.411019959812418,0.0094466694204486,0.0,0.8565177360243068,0.0,0.0124123593102888,0.0392905770866964,,0.0,0.0348392778854696,0.4879543390204326,0.0,CCC=CCCOC(=O)CC=CCC,2,1.853407585,CCC=CCCOC(=O)CC=CCC
10054,0.5760997047846874,0.7461447271281927,0.0463192066351273,0.2714010081417239,0.537825874086606,0.0471633897729119,0.0111819008690211,0.0247715591529724,0.3488890075352128,0.4333795040239038,0.0477382879369879,1.0,0.5968022112579099,0.3572542868968518,0.2000056291017248,0.9500141022191652,0.0059250464290919,0.4202105947579309,0.0420251073076991,0.0286317194552897,0.8568995251509224,0.0251643919746284,0.0431273304768357,0.3198586264006308,0.0934013846236309,0.0311652237683116,0.0348579552597827,0.4878635604657362,0.1115085317340565,NC(N)=NCC1CCC(C(=O)Oc2ccccc2C(=O)OCc2ccccc2)CC1,3,1.7086065419999998,NC(N)=NCC1CCC(C(=O)Oc2ccccc2C(=O)OCc2ccccc2)CC1
2140,0.5759897421271327,0.7060793893070242,0.0300441418080326,0.3878570525509756,0.1611874666934929,0.0,0.0004813663476443,0.0060869999774567,0.345615297763056,0.3214374056513232,9.134120781371808e-05,1.0,0.5267123638910838,0.366337122709841,0.0950918723708232,0.9966160423683172,0.0,0.6871864428139026,0.0272588495177888,0.0,0.5996596209579016,0.0,0.0161680122520539,,,0.0,0.0176795217260102,0.5352628337315087,0.7608320224825316,N=C(N)N,1,2.094688065,N=C(N)N
13040,0.5884604445559616,0.9412071010631252,0.05456165007225,0.0315773996270128,0.5251741379995116,0.0571850000171991,0.1359128044668817,0.0364266760803209,0.3465306081304944,0.4400811216756986,0.0073150520623366,1.0,0.7283919121407881,0.3574492583974986,0.2804632075863918,0.8463987082185241,0.0216143864370989,0.5368002830506249,0.0525134246870565,0.0271096853185327,0.8559565536896647,0.028852626782999,0.0633295199575479,0.2068690312258954,0.0673491628141663,0.0166896451457722,0.1745499622299679,0.487874152349348,0.1817592823503805,O=C(O)C1=C/C(=N\Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)C=CC1=O,3,1.407194731,O=C(O)C1=CC(=NNc2ccc(S(=O)(=O)Nc3ccccn3)cc2)C=CC1=O
368,0.4421529748148467,0.9378583294509288,0.0140659949721886,0.0244097271989216,0.3688458970763796,0.0336788742236962,0.1391437486650367,0.0192356453485192,0.3252494807772638,0.459550006341402,0.0205244918101572,0.8645320110115056,0.6793622104998396,0.3565924779833835,0.180239892054925,0.841961234862305,0.0067472271147498,0.5407237776240831,0.0253731075232125,0.0,0.8545974839256779,0.0,0.0325969522923905,,,0.0,0.1745771063777182,0.4881261913401638,0.0,C#CCSP(=O)(OCC)OCC,0,4.063247851,C#CCSP(=O)(OCC)OCC
2917,0.5746856785594889,0.745339123095514,0.021104930818108,0.2842282505961577,0.4001836518590974,0.0243535917590549,0.0660272906706436,0.011374715724182,0.3473164501589526,0.4549968376455139,0.0287893285198262,1.0,0.6590524354643752,0.3572414301133498,0.2135125650997941,0.9498651308603636,0.0060386978745332,0.4352037238067032,0.0191483629963542,0.0463115495032625,0.8537265819725908,0.0115556796277628,0.0236692114583296,0.1022017070515697,0.0456588129002588,0.0060459814369954,0.2040017838730937,0.4882159394454682,0.0757746135916665,CCC(OC(=N)O)c1ccccc1Cl,2,2.478473006,CCC(OC(=N)O)c1ccccc1Cl
8884,0.4413986227883115,0.7069577347932752,0.0067578534808685,0.3051608004606402,0.2911396765264202,0.0118621935246749,0.0067734423308468,0.0059087712177403,0.347337652507924,0.2864784302161976,0.0584224106444807,1.0,0.4455320945244301,0.3611694924385136,0.103669916082806,0.969045120108668,0.0,0.5190647213069636,0.0061313553995079,0.0280895348853616,0.8556364952605954,0.0,0.0056043810552441,0.0233287394257254,,0.0,0.0348050417866569,0.4880212091772697,0.0,CCCCCC(C)=O,2,1.844102709,CCCCCC(C)=O
1312,0.995656604059372,0.9379455349550104,0.0208436429858073,0.258351380054077,0.5334064692491365,0.0345867395454742,0.0111241211620598,0.0490219821480953,0.3488918306584936,0.3679691712846196,0.0461624250968514,1.0,0.6019998654583683,0.3572292745610219,0.2033702674815464,0.9499262274865552,0.005497857406268,0.5034469839953314,0.0189112982884646,0.1345726560247512,0.9951929977237652,0.0660907434394882,0.0393838628592365,0.2235273961731726,0.025437828085478,0.0451760743479532,0.0608287910832597,0.4132594992481528,0.140860451605626,O=C(CCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc(F)cc1,2,2.597122329,O=C(CCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc(F)cc1
7992,0.5740452922201753,0.9379618551390122,0.0221065341752607,0.2569919354863896,0.5024771133653718,0.0471633897729119,0.0110971870726429,0.0502899690054504,0.3488810418247325,0.4132012534492944,0.0678968903530615,1.0,0.5371583498261728,0.357158301842583,0.1510809637669658,0.9496068391873932,0.0053748415262029,0.4103523710273676,0.0200571110432642,0.0286317194552897,0.8568374812226551,0.0044862449501523,0.0317412764709334,0.134861757880281,0.016606469981961,0.0069812980203296,0.0348578327444996,0.487863524454007,0.0526505928122211,CCOC(=O)C(CC)(CC(=O)OCCN(CC)CC)c1ccccc1,1,3.339,CCOC(=O)C(CC)(CC(=O)OCCN(CC)CC)c1ccccc1
11456,0.5749787010633944,0.7394737132771761,0.010206061085928,0.3259573324340553,0.3209322736647308,0.0,0.0076282851658284,0.0101390340728975,0.3526891690997299,0.3219942231673733,0.029998971518738,1.0,0.5299655822266747,0.3601482883722832,0.1696892192780546,0.9647997441553972,0.0,0.5150410011791724,0.0092598911657477,0.0542193706370654,0.7159665933655106,0.0125062767852494,0.0132066642094681,0.0379734386122595,0.0145070877644708,0.0036275888621972,0.0175933622465261,0.5353626872341616,0.2762121454275547,CCc1nccnc1C,2,2.308816878,CCc1nccnc1C
12652,0.5815838560734374,0.7469239442825751,0.0494229893703359,0.2830530469438077,0.5306408486751465,0.0712063770220079,0.011223322284843,0.0372658096878466,0.3471766342859533,0.4472984609746426,0.0197823962175663,1.0,0.6409260843451848,0.3571887120153337,0.2291557234053237,0.9498060218506992,0.0339348471156451,0.3750786516911267,0.0448411486862663,0.1011057813736848,0.99520227838419,0.0205466400084092,0.054865523859214,0.2449774011477737,0.1284036306219589,0.0112819549522427,0.0349663562982499,0.4852831850397451,0.0877934749053446,COC(=O)CC(C)C(=O)c1ccc(NC(=O)c2ccc(OC)cc2)c([N+](=O)[O-])c1,3,1.806530469,COC(=O)CC(C)C(=O)c1ccc(NC(=O)c2ccc(OC)cc2)c([N+](=O)[O-])c1
4175,0.5743238860289261,0.7519911266110014,0.0275935786535758,0.1176701425139138,0.5804847402944663,0.07045970033358,0.1356457250708632,0.0658797335306297,0.3491182092485683,0.4562294783718009,0.0245362710914386,1.0,0.6160248572235463,0.3572245155283429,0.2157245983241302,0.8493020197583693,0.005211012852749,0.3748404572949516,0.0341229503780463,0.160389474008019,0.8557671373208572,0.0645194790917842,0.0604616122630319,0.3459408424812231,0.1232809334390698,0.0325262956393806,0.174501707311561,0.4879897393781285,0.0700694125317353,COc1ccc(OCCCN(C)CCOc2ccc3c(c2)OCO3)c(C2Sc3ccccc3N(C)C2=O)c1,1,3.415823913,COc1ccc(OCCCN(C)CCOc2ccc3c(c2)OCO3)c(C2Sc3ccccc3N(C)C2=O)c1
6394,0.5732466423899873,0.9349767775625422,0.0103010748431283,0.2657305755001436,0.371897775874994,0.0,0.0660272555838228,0.0056617920940539,0.3532114461046106,0.304069702837363,0.0381721365734522,1.0,0.5349022331268682,0.3572372400799842,0.1802253078693669,0.9498779721804104,0.0,0.605869119974767,0.0093460965140712,0.0462042531640608,0.5764387844029012,0.0125062767852494,0.0114253451296093,0.0851659693582735,0.0048356959214902,0.0060459814369954,0.204001782954649,0.5357766092879604,0.0876550241172865,CC(C)(N)Cc1ccc(Cl)cc1,1,2.8661265910000004,CC(C)(N)Cc1ccc(Cl)cc1
4170,0.5815887347444686,0.941232641676322,0.0470516043468793,0.0315722465471401,0.5380625934016406,0.0565890111814524,0.1359128264048426,0.0641699248472741,0.3465316672282134,0.4408269719442562,0.0167895317709175,1.0,0.6825670481491617,0.3570143489149823,0.2187777444151753,0.8463976151191698,0.0205761476249641,0.4960430151623604,0.0456996102799877,0.1876504206486837,0.9952021234884948,0.0214226338242997,0.0636790324976789,0.2175340452024382,0.0737783374074686,0.0221518327814767,0.1745499632244138,0.4852840268650297,0.129553486205626,O=C(c1ccccc1)c1cc([N+](=O)[O-])ccc1S(=O)(=O)NCCCN1CCOCC1,2,2.733885089,O=C(c1ccccc1)c1cc([N+](=O)[O-])ccc1S(=O)(=O)NCCCN1CCOCC1
11260,0.4431128694982666,0.7102242435895174,0.0552623765316019,0.2806045372608651,0.6722482614609321,0.1086473558511896,0.0087151780262642,0.0716909856314182,0.3488704733455978,0.4092680968433558,0.4931203832065076,1.0,0.455898546440099,0.3608905182796616,0.1101671038105479,0.9678361772660294,0.0060587090966886,0.4139991642604751,0.0501391857186472,0.0842686046560849,0.8571788986774365,0.0,0.0551776670020169,0.0,0.02868510593645,0.0,0.0348891146177688,0.4878630222898925,0.0,CCCCCCC(O)CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC(O)CCCCCC)OC(=O)CCCCCCCCCCC(O)CCCCCC,3,1.972852433,CCCCCCC(O)CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC(O)CCCCCC)OC(=O)CCCCCCCCCCC(O)CCCCCC
6490,0.5769658179000412,0.7518702862291272,0.0174271066331479,0.218582083207774,0.3576267973748298,0.0126340903972739,0.4200766715768163,0.0052246875684245,0.3253597722357282,0.3715672771828229,9.134120781371808e-05,1.0,0.7486528021960762,0.3572280758349797,0.4603662847391515,0.8652752125598936,0.0,0.5134877238074317,0.0158114976383326,0.0,0.7231014102268717,0.0181055276248427,0.0231823373933817,0.085247487372134,0.0512502846513989,0.0045344860777466,0.9999650936502996,0.4883121927807946,0.0982224572025357,N#Cc1cc(I)c(O)c(I)c1,1,3.718016048,N#Cc1cc(I)c(O)c(I)c1
115,0.4402190874350471,0.7124545578296506,0.00730814149132,0.3563278033095446,0.3397515581940608,0.023439002723562,0.0106858663241911,0.014436951364793,0.3524452902389653,0.3562610997929997,9.134120781371808e-05,1.0,0.5303441805156587,0.3574502818645979,0.1854275736169537,0.9509643459088284,0.0,0.3739298219159289,0.0066306280418814,0.0,0.8537518058206031,0.0103605389184842,0.0125345723270694,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.0347668352227605,0.4881715919325934,0.0,COc1ccc(OC)cc1,2,1.584098684,COc1ccc(OC)cc1
9290,0.5769800161885128,0.9379013987105184,0.0350046517151962,0.0244089381890309,0.4406203780424985,0.0455410677483712,0.1391438313357135,0.0308063416437769,0.3253772306100604,0.4595383227770965,0.0491308074672149,0.8502365532575703,0.7248085105929074,0.3609844641169555,0.1706708919412307,0.8419626487717785,0.0122450845210179,0.5100581306083825,0.0443706111600006,0.0,0.8557128127261349,0.0,0.0506689304349943,0.0175460259284379,,0.0,0.1745771097888315,0.4879750670792095,0.1264586926727082,CCOP(=O)(OCC)SCC(=O)NC(C)(C)C#N,0,4.924741401,CCOP(=O)(OCC)SCC(=O)NC(C)(C)C#N
2158,0.5756372008986193,0.7324605436964458,0.0061758942180169,0.11846212381922,0.4066224083028363,0.0,0.1356451584986563,0.0292871890655657,0.6192057067534527,0.3172268710498757,0.0090066018551187,1.0,0.5865944268065878,0.3572461223972348,0.229431746719825,0.8493939850436455,0.0,0.4932010031473897,0.0146908281101273,0.0824307759847173,0.7181017787333899,0.045322952318574,0.0210510294275169,0.1164148566870481,0.0239506741958061,0.0629931031184583,0.1745016955440789,0.5352843198632019,0.1921246906908232,c1ccc(C2CN3CCSC3=N2)cc1,1,2.629022878,c1ccc(C2CN3CCSC3=N2)cc1
2282,0.5748951228951211,0.9377884773810018,0.0190225459728023,0.252281590922714,0.5583260161468047,0.0235816948864559,0.0111408209093817,0.0696902759368944,0.3490873980461884,0.4640269142204882,0.1330998101905761,1.0,0.5162589303131242,0.3571305539516164,0.1342642273196286,0.949476886191824,0.0,0.4618601840309058,0.0172590291122645,0.1366654931680747,0.8566182342533452,0.1057090941259694,0.0405619699670415,0.1636049215364965,0.0531290427330158,0.0769131111315583,0.0348395362388525,0.4879534820942673,0.1545706255228257,CCN(CC)CCCCCCCCCCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C,0,4.525383027,CCN(CC)CCCCCCCCCCNC(=O)Oc1ccc2c(c1)C1(C)CCN(C)C1N2C
1777,0.5764527730219846,0.9368146838866804,0.0256418377244205,0.0272787205540426,0.5034838620864449,0.0335988353086106,0.6409655693784091,0.0262844179773774,0.3524240978428142,0.7765472728754567,0.0898142321405868,1.0,0.6156557792806142,0.3574727167186987,0.1743283895253296,0.4909010383317701,0.00873915549145,0.4745612556118121,0.0232646683788006,0.0,0.8550776502493823,0.0044862449501523,0.0481672612321566,0.100493311789826,0.0177674813383633,0.0069812980203296,0.1399243175409115,0.4877820718937768,0.1494463118604919,CCC(C)=NO[Si](ON=C(C)CC)(ON=C(C)CC)c1ccccc1,2,2.121054445,CCC(C)=NO[Si](ON=C(C)CC)(ON=C(C)CC)c1ccccc1
9576,0.5742579187109988,0.9390893609632718,0.0183416140462004,0.2508291284371617,0.4834871312016932,0.0118621935246749,0.0125842602030703,0.0318520691760963,0.3472854532138436,0.3560690862820818,0.0379892600421372,1.0,0.5127262212172977,0.3558345946423667,0.1679918297087071,0.9431398448114608,0.0053748415262029,0.530820464543386,0.0166412241159461,0.0,0.8556452145053494,0.0208601163312768,0.0179994891464324,0.2037135732701878,0.0668855020008918,0.0112819549522427,0.0348051828352207,0.4880206165550077,0.1053236748412382,CC(C)C(CCN(C)C)(C(N)=O)c1cccc2ccccc12,2,2.462005254,CC(C)C(CCN(C)C)(C(N)=O)c1cccc2ccccc12
2458,0.4422725520939914,0.9354315687108332,0.0104119242265286,0.2659764347197806,0.4703524095703409,0.0235816948864559,0.0112074161728904,0.0117588753081838,0.3418269992327378,0.4145116740511386,0.0579548632381597,1.0,0.4709416768125661,0.3570778037134764,0.1771816810858004,0.9492158513407964,0.0055595223406923,0.4207371696256482,0.0094466694204486,0.0265811120099755,0.8566116979485132,0.0063445084526332,0.0124530825075602,0.1130793074436241,0.0079835580652687,0.0069812980203296,0.0348393406935808,0.4879542619175704,0.0,C=CC(C)(CCC=C(C)C)OC(=O)/C=C/c1ccccc1,3,1.456,C=CC(C)(CCC=C(C)C)OC(=O)C=Cc1ccccc1
7082,0.442727960687737,0.9390072043404618,0.0312357726795858,0.0290091874543017,0.4328159818739409,0.0691227626348271,0.1357856908053912,0.0377000398892105,0.3472351431956669,0.4821531420891873,0.0493079799927755,0.8263923201807015,0.6135080558305129,0.3617254788415002,0.1522136236561982,0.8682719866612744,0.0248218926598673,0.4115365067557034,0.0318636518740683,0.0,0.8566731922471931,0.0,0.0440903483551655,0.0345271421071396,0.0345428495674741,0.0,0.1650809684641966,0.4878928051832647,0.0,CCOC(=O)C(C(C)=O)P(=O)(OCC)OCC,1,3.179744324,CCOC(=O)C(C(C)=O)P(=O)(OCC)OCC
6782,0.5958519108265319,0.9410456191745248,0.0309824026603851,0.0309041925392433,0.4755288034120111,0.0444082174570313,0.1359829528357512,0.0374958892142376,0.3456920990677795,0.4478759519992517,0.0279407320719979,1.0,0.689283503967084,0.357207884329123,0.2233724147991151,0.8447815539660052,0.0156893621670801,0.4144853753632557,0.0311201307447782,0.0273674705566632,0.8565876953880529,0.0471930267540269,0.0449976524194254,0.1286920454413622,0.056942298091203,0.0200244277067417,0.1745503897015499,0.4878747188353971,0.1284568995406061,CCOC(=O)c1cnn(-c2cccc(C)c2)c1S(C)(=O)=O,2,2.790086624,CCOC(=O)c1cnn(-c2cccc(C)c2)c1S(C)(=O)=O
3901,0.4422705457799178,0.7311911446612306,0.0104119242265286,0.324605501608359,0.4467917675256579,0.0235816948864559,0.0117820086336818,0.0127756549743119,0.3491452076098028,0.3979729598543828,0.0197823962175663,1.0,0.4925330247672419,0.3566316870432193,0.2177811497644537,0.947038399570886,0.0,0.4102303839800624,0.0094466694204486,0.0,0.8565185662210354,0.0145902112202397,0.0122061319977815,0.19572279448489,0.0290743092878209,0.0130272794573251,0.0348393002407139,0.4879542845241582,0.0,CCOC(=O)Cc1ccc(-c2ccccc2)cc1,1,2.795296656,CCOC(=O)Cc1ccc(-c2ccccc2)cc1
5670,0.1286951402563907,0.494889799727604,0.0,0.3388326814422938,0.1572283478293697,0.0,0.0084183765174774,6.257541731269304e-05,0.3417001880200047,0.2121093625774475,0.0197823962175663,1.0,0.3578440242395344,0.3595171597511143,0.0947694261449322,0.9611523911221092,0.0,0.6680694514535146,0.0,0.0,0.4335891061864084,0.0,0.0,,,0.0,0.0020820920762794,0.7894486704226837,0.0,C=CCC,2,1.146964797,C=CCC
8654,0.5747350524044437,0.7544386231622499,0.0393277776678081,0.285466130191681,0.4270840165120928,0.0371303743192227,0.0116462850169368,0.0275669169734572,0.3473097485877043,0.4150125267648556,0.0184810815636996,1.0,0.6510172188898388,0.356650530241867,0.217356918916467,0.9471355516033128,0.0119220905913562,0.5703476753885826,0.035681830426896,0.1028968682959475,0.8556560847075192,0.0374905603607981,0.0297192067459953,0.161098747226749,0.0841173820100242,0.0198585342388572,0.0348401403634586,0.4879407652069876,0.1483287557410772,NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O,1,2.9572662610000005,NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O
9916,0.5738233599830582,0.7524122897383403,0.0162829826401947,0.2877081645685205,0.4270397819577221,0.0118621935246749,0.0660691069453,0.0192660477215678,0.3491285872903604,0.3750206679241075,0.0279555612722805,1.0,0.6893576500583604,0.3572398810071194,0.2435433367727594,0.9497690750996628,0.0,0.5567913385148735,0.0147734415689373,0.0816021877400204,0.8556466759689352,0.0304823088123889,0.0303588516546682,0.1150650457147121,0.0880956398061558,0.0188011780601587,0.2040105751616124,0.4880207791497897,0.1499807063391673,CNc1c(Cl)cc(C(=O)NC2CC2)cc1Cl,1,2.995226459,CNc1c(Cl)cc(C(=O)NC2CC2)cc1Cl
1253,0.4414194029620453,0.9351965766696706,0.0104119242265286,0.1184871976399419,0.4667963616291339,0.0235816948864559,0.1356453079450905,0.0238982124409565,0.349083340138445,0.3374238703260314,0.0973369732576649,1.0,0.4890969223549811,0.3579584914035802,0.132420722219643,0.8493664082364175,0.0,0.4876595429803997,0.0185341498895493,0.0311036371654511,0.8556517219938732,0.0,0.0182252452046864,0.1013900022210885,0.011975337097903,0.0,0.1745016990734562,0.4880095226516524,0.0,CCSC(=O)C=C(C)C=CCC(C)CCCC(C)(C)OC,3,1.494876426,CCSC(=O)C=C(C)C=CCC(C)CCCC(C)(C)OC
7272,0.5735907031074932,0.9412270068580012,0.0365882143352006,0.0315737111361771,0.4128965534496738,0.0334606129678493,0.1359126812814457,0.0270289070953565,0.3468584483501469,0.4116949705648768,0.0175316273635084,1.0,0.7026956106248078,0.3572019722488306,0.1867387805819289,0.8463983575176538,0.0099489743934044,0.5439995878998017,0.0362062462958639,0.0535126528546587,0.8550208142393357,0.0149541498338411,0.0368356825108158,0.0809087017142792,0.0239506741958061,0.0052359735152472,0.1745499557043662,0.4879752152084865,0.15447263103788,Cc1cc(N)ccc1S(=O)(=O)NCCO,3,1.4128831869999998,Cc1cc(N)ccc1S(=O)(=O)NCCO
7466,0.5768775387152829,0.755197564205088,0.0373720778321027,0.3307543101653836,0.3617688768985178,0.0,0.0077595007349591,0.0202154927284824,0.3487892110682887,0.4775891085361109,9.134120781371808e-05,1.0,0.7532234171548576,0.3598701056434878,0.2790845305182951,0.9633896617238444,0.0111656055526925,0.5405389993168701,0.0339074370072376,0.0,0.855857963436895,0.0413273724860053,0.038567646460914,0.0196170533554805,0.0512502846513989,0.0130909212132227,0.034815271286841,0.487969021336102,0.4586673494006839,O=c1[nH]c2[nH]cnc(=O)c2[nH]1,2,1.936900492,O=c1[nH]c2[nH]cnc(=O)c2[nH]1
2784,0.3480158090680929,0.9347464148574588,0.0,0.2369526842351835,0.2082782778593159,0.0,0.0667992035250697,0.0033496882535854,0.3523515223384208,0.3478410069895115,0.004889533047027,1.0,0.2813229082674299,0.3673908875447088,0.6394753551869194,0.9954524949222356,0.0032276081986987,0.749777511964726,0.0,0.0,0.5704784864307201,0.0,0.0215971087114788,,,0.0,0.204041362768321,0.8008010994869414,0.0,ClC(Cl)(Cl)Cl,2,1.706152353,ClC(Cl)(Cl)Cl
7317,0.5764784176060871,0.7411591381058974,0.0358003919317484,0.3115170445858381,0.4135869787074496,0.0109284999221816,0.0078060866209048,0.0111252293052491,0.3523929208236324,0.4018979199683526,0.0584224106444807,1.0,0.5926374606395169,0.3601315390469589,0.1438973511606259,0.9641807689628134,0.0,0.4100966487312143,0.0324814568703866,0.0280895348853616,0.8557400014756498,0.0246018744816055,0.0314964083206435,0.0725385058321321,0.0387730376799495,0.0092462310523355,0.0348073102034125,0.4880124041099081,0.3097781402897518,CCCc1nc(N=C(N)N)oc1CCC,2,1.778731989,CCCc1nc(N=C(N)N)oc1CCC
13323,0.5816045964017491,0.7297152484180401,0.0308913478097349,0.1180077646794224,0.5099962398111034,0.0231092936466027,0.1356451588201447,0.0801678271336937,0.347284171430845,0.5178303969330391,0.0182375323608216,1.0,0.6464619562128765,0.3589827608865066,0.1605459271659365,0.8493945658370531,0.0,0.3664270549989006,0.0371149943427739,0.1683259343505865,0.995201312186852,0.0261458908480025,0.0592857481062086,0.1096851983513952,0.0095048313534425,0.0213547136170864,0.1745016999149714,0.4852870926306052,0.2495885523254256,CN(C)Cc1ccc(CSCCN/C(=C\[N+](=O)[O-])N2CCN(C)CC2)o1,3,1.843,CN(C)Cc1ccc(CSCCNC(=C[N+](=O)[O-])N2CCN(C)CC2)o1
2802,0.5740519272736757,0.9352102059657338,0.0153486806943922,0.119095384085751,0.4742395602789436,0.0353011962482369,0.1355936419303544,0.0291760973927409,0.3490903733269094,0.4733740808952034,0.0674293429467406,1.0,0.5970840839693837,0.3572206605365273,0.1769021125413992,0.8507733892641586,0.0,0.3878009804337177,0.0230132361128571,0.1084274737267556,0.8566544678141208,0.0514704013165773,0.0328494310423724,0.1033890123308347,0.0456588129002588,0.029405360275171,0.1745021781153144,0.4879386777679843,0.0623888053973768,CCCCSN(C)C(=O)Oc1cccc2c1OC(C)(C)C2,1,3.71241257,CCCCSN(C)C(=O)Oc1cccc2c1OC(C)(C)C2
10240,0.5741373494581017,0.9380127063277433,0.0165996951641956,0.2514042661265439,0.4806793871626655,0.0360730931208359,0.0114346599833967,0.0434463201217227,0.3526539321711243,0.3867534977663681,0.0547018099927903,1.0,0.5566609402974493,0.3569084543905564,0.187753463993741,0.9483503331270834,0.0060587090966886,0.3786762602707301,0.0150607927300156,0.0810600031700924,0.853886138357644,0.0751005414196526,0.0263846614312266,0.222543699856824,0.0929893578341662,0.0322688912675806,0.0347706971187991,0.4881774210658613,0.0637603457041864,COc1ccc2c3c1OC1CC(O)C=CC31CCN(C)C2,1,3.58336354,COc1ccc2c3c1OC1CC(O)C=CC31CCN(C)C2
6433,0.573600802337354,0.9412027591909236,0.0389912706110572,0.031578625674601,0.4123432527354856,0.0444082174570313,0.1359126721380985,0.0219187536688513,0.3468307507330844,0.4777557678915701,0.0073150520623366,1.0,0.7618628343334428,0.3574441216856366,0.228240193666164,0.8463995618856112,0.0159970367025615,0.425171036041188,0.0383865232305454,0.024880933399369,0.8565840872374548,0.0109890109890109,0.0430227652119879,0.0746248846551782,0.011514283189158,0.0060459814369954,0.1745499558320335,0.4878719745908254,0.1545628116612811,COC(=O)NS(=O)(=O)c1ccc(N)cc1,2,1.818122163,COC(=O)NS(=O)(=O)c1ccc(N)cc1
11857,0.4399276117759274,0.967955359099422,0.00365407074566,0.2259122794860187,0.4537820663966485,0.011719501361781,0.0664208454733934,0.0255449605749248,0.3539885982399917,0.3802610385693508,0.0372879263562521,1.0,0.6656165441227379,0.3588744333026285,0.4589560499029502,0.9572290031141928,0.0367691493451282,0.5327075397194776,0.0033153140209407,0.0517788028056728,0.8534774403291334,0.2152876198663559,0.0535171613043321,,0.1071078164083419,0.151599983106715,0.2040644987811248,0.4882403971926595,0.0,ClC1=C(Cl)C2(Cl)C3C(Cl)OC(Cl)C3C1(Cl)C2(Cl)Cl,0,4.7950938910000005,ClC1=C(Cl)C2(Cl)C3C(Cl)OC(Cl)C3C1(Cl)C2(Cl)Cl
1518,0.5747644798149316,0.7465826709128506,0.0373364476731526,0.3304679231709806,0.4736304674208588,0.0354438884111308,0.0111609348660246,0.0242309519558781,0.3472800316385404,0.3952214698876191,0.0097486974477096,1.0,0.6429852358592677,0.3570707511531068,0.2296293852686718,0.9491216443757106,0.0058633814946676,0.3763785701648029,0.0338751100016163,0.1071898389217961,0.8558487318573811,0.0174812067000448,0.0369566964292863,0.1745219847957478,0.0785371635504044,0.0106436637087767,0.0348180291140714,0.4879707999681011,0.1706205368860268,COc1ccc(C(N)=O)cc1C(=O)NCc1cccnc1,2,2.218517239,COc1ccc(C(N)=O)cc1C(=O)NCc1cccnc1
9150,0.5760200110668297,0.9351947885394096,0.0091292385043251,0.2615542022164664,0.3160124339756102,0.0114955351320421,0.0660639413953528,0.0370038837546197,0.3524258177424205,0.3538443041721668,9.134120781371808e-05,1.0,0.6775642232992325,0.3639437463468725,0.1608503948726089,0.9826431729453834,0.0,0.2208097417360616,0.0082828972180815,0.0,0.9951904922844772,0.0,0.0240909818816696,,,0.0,0.2040105678926203,0.4877015364420731,0.1497771920649579,C[N+]([O-])(CCCl)CCCl,1,3.457516048,C[N+]([O-])(CCCl)CCCl
7219,0.5742311875218757,0.937859430640126,0.0085908272135236,0.0157206482635561,0.4193895065387268,0.0223844605761725,0.1437075854966694,0.0421299875440068,0.349017380650323,0.3753174364861708,0.0205244918101572,0.9014408952682504,0.7325472115908216,0.3637467135946933,0.195848240756736,0.8234936729260877,0.0056513233957859,0.4805219075287985,0.0525457516926779,0.0616637058756298,0.8535568426858816,0.0,0.0516248137982505,0.0093088174545188,,0.0,0.1749171926526555,0.4882729794837198,0.077248356272397,CCOP(=S)(OCC)SCSC(=S)N(C)C,1,3.328351057,CCOP(=S)(OCC)SCSC(=S)N(C)C
7376,0.5759861948094052,0.9361516867629286,0.034917555771096,0.2657565155935003,0.4969672754788383,0.0235816948864559,0.0111262191226363,0.0187372777366492,0.3472206718055032,0.3979761687171756,0.0766292744690516,1.0,0.5531496669790786,0.3571299208029246,0.1558563385533741,0.9494469430397706,0.0,0.4438186683531739,0.0316804655088809,0.0286317194552897,0.8566130209870254,0.0182532148832433,0.0304611661415332,0.207201563481373,0.0492591930498507,0.024183925747982,0.0348393748496237,0.4879539709412531,0.1393840361419598,CC(C)(C)c1ccc(OC(=O)C2CCC(CNC(=N)N)CC2)cc1,0,4.520431126,CC(C)(C)c1ccc(OC(=O)C2CCC(CNC(=N)N)CC2)cc1
4442,0.581578974847418,0.7303436551521159,0.0370474474950018,0.3568218657633805,0.3865786416889338,0.0476055775685515,0.0095729410168444,0.0162358704725341,0.3468385773642486,0.5103011790753789,9.134120781371808e-05,1.0,0.6968368131241801,0.3585636130570263,0.2808392531153267,0.956432712596038,0.0166524085262549,0.4386196240196787,0.0336129020671323,0.0265811120099755,0.9952012442465242,0.0213732616280705,0.0360117078624701,0.0778701602911932,0.0140064392381388,0.0079775468517719,0.0349637766015654,0.4852836298603894,0.0967706039757673,O=C(O)C=Cc1ccc([N+](=O)[O-])o1,2,2.176373577,O=C(O)C=Cc1ccc([N+](=O)[O-])o1
6731,0.996981104631667,0.941379885487467,0.0514222371780913,0.0317876185361775,0.5297177617575948,0.1103542293063765,0.1359128269808247,0.0421232149268793,0.3467434992169793,0.5089012162814104,0.0255423813401712,1.0,0.8990061375591921,0.3572704331318646,0.2903558814191601,0.8463957700122878,0.0558920541088125,0.407510232018069,0.049665056302868,0.0,0.9970814758124664,0.0187761818962865,0.0985639057127562,0.0671891976680516,0.0593759078265881,0.0087666730836434,0.1745499650360228,0.4130334295279104,0.2186653040248871,COc1nc(C(F)(F)F)n/c(=N\C(O)=N\S(=O)(=O)c2ccccc2C(F)(F)F)[nH]1,2,1.976555812,COc1nc(C(F)(F)F)nc(=NC(O)=NS(=O)(=O)c2ccccc2C(F)(F)F)[nH]1
9771,0.6024027232466656,0.7304858379793772,0.017826956194699,0.345580568992106,0.4646017902027534,0.0118621935246749,0.0110971798901278,0.0201575435696071,0.3473222432761886,0.3458614716640425,0.0103079165089854,1.0,0.574076576929144,0.3572132559649966,0.215400155095964,0.9498892278802246,0.0,0.4637635135805915,0.0161742784791939,0.11088338810444,0.855642632049442,0.0188198835219952,0.02600525587271,0.1631397823725323,0.0377642063739026,0.012091962873991,0.0348050840624892,0.4880209975129248,0.1912959749577474,CC(=O)c1cccc(N=Nc2ccc(N(C)C)cc2)c1,2,1.744184152,CC(=O)c1cccc(N=Nc2ccc(N(C)C)cc2)c1
4320,0.4415102142662623,0.9378569754812828,0.0104119242265286,0.0188631792263703,0.3359598030778676,0.02248664393561,0.1406009198681528,0.0188807106907614,0.3514707009987518,0.4018145978287782,0.0205244918101572,0.8917378414625537,0.6832420449406849,0.3637787380180918,0.1664850557497663,0.8361988898854035,0.0057297577666076,0.5330646424254066,0.0311452739713726,0.0814383113137271,0.8541501572262626,0.0,0.0319472365744719,,,0.0,0.1746640960484674,0.4881447865897621,0.0,CCSP(=O)(OC)SCC,1,3.102947968,CCSP(=O)(OC)SCC
11922,0.4423011860890875,0.9389515069608332,0.0184207921772006,0.2648855043171551,0.4784303632530221,0.0362157852837298,0.0122080389410849,0.0179377671254238,0.3491332540411719,0.4418973130527996,0.0375217126358162,1.0,0.512167990599307,0.3567017356070493,0.2191811315916401,0.9473821344923395,0.0114845687697843,0.4139879654446633,0.0167130619062157,0.048677497658882,0.8565254350912334,0.0696284245324231,0.0184742179260927,0.2264836132588974,0.0823457121221682,0.0342425737119031,0.0348412648983455,0.4879405113322409,0.0,CCCCOC(=O)C1(O)c2ccccc2-c2ccccc21,3,1.450770872,CCCCOC(=O)C1(O)c2ccccc2-c2ccccc21
7885,0.5744111685282152,0.7265175017251445,0.0093232249252756,0.316205198475407,0.3336652877546098,0.0118621935246749,0.0051076499202705,0.0510540869734942,0.3490296748312853,0.3333971669462883,0.0095658209163945,1.0,0.5479530883725603,0.3625772170928819,0.102375020606031,0.9759596746220266,0.0,0.4888138977426008,0.008458899804242,0.1183849602162812,0.8556505797552852,0.0,0.018859387063086,0.0182557251738753,,0.0,0.0348051231507144,0.4880208191868979,0.2471309766020984,CN(C)CCC(=O)N(C)C,2,1.722,CN(C)CCC(=O)N(C)C
12063,0.576048633227195,0.7527328188792951,0.0290148261050297,0.2877634761821582,0.4171106875660485,0.0355865805740247,0.0052223635918035,0.0664672240252934,0.3488776409375915,0.4277832250794857,0.0090066018551187,1.0,0.7189215514246986,0.362339581912264,0.213190919914279,0.9752743587904894,0.0238332204063975,0.5279905423357398,0.0263249582442843,0.0924955588134447,0.8560291958523801,0.0549469009876922,0.0452996941783303,,0.071686106072974,0.0179413473704454,0.0348247652035352,0.4879700676032285,0.348155616905846,CN1C(=O)C2C(=NC(=O)N2C)N(C)C1=O,2,1.778550204,CN1C(=O)C2C(=NC(=O)N2C)N(C)C1=O
10368,0.4394242098073826,0.9670673248240752,0.008008867950672,0.2344303387366239,0.4259787937696349,0.0126340903972739,0.1355733048033852,0.0113950958760366,0.3524333037061454,0.3129131879536039,0.070397725317104,1.0,0.4825738808244821,0.3577454284908568,0.1397621239780935,0.8506810327474611,0.0060587090966886,0.6245997868084814,0.0212029237980639,0.0451480486365378,0.7113112176348558,0.0155408083777263,0.011680315198032,0.0379734386122595,0.0145070877644708,0.0060459814369954,0.1744982667524174,0.4883122329612368,0.0,CC(C)(C)C1(C(C)(C)C)C=CC=C(S)C1O,2,1.881269059,CC(C)(C)C1(C(C)(C)C)C=CC=C(S)C1O
10979,0.4413916433905329,0.5235550396175528,0.0067578534808685,0.3184789779303373,0.2654883583347613,0.0118621935246749,0.0087354851483621,0.0064171610508044,0.3417753600089201,0.3385085317392662,0.0292568759261472,1.0,0.4758212299714663,0.3592446860130988,0.1341610678718666,0.9597447562161252,0.0,0.5395795370821387,0.0061313553995079,0.0,0.8546099635422754,0.0,0.0056505834416551,,,0.0,0.0348049427441884,0.4880212864683761,0.0,CCCC=CC=O,2,2.099773577,CCCC=CC=O
2996,0.5886790690306938,0.7305332327853414,0.0388685445080068,0.320491097491078,0.4258860456513629,0.0466909885330586,0.0089307203410109,0.0358395181185134,0.3472997790145523,0.5110580363322935,9.134120781371808e-05,1.0,0.7459190277032359,0.3591259001603393,0.2610754562991542,0.9592989143212092,0.0109348699261143,0.4332325211600499,0.0352651712433325,0.0,0.9952015384089524,0.0338795384133199,0.051247106435492,0.0707388206205119,0.011975337097903,0.0164761853514125,0.0349639427031297,0.4852835358869564,0.2436055091729737,O=C1OCCN1N=Cc1ccc([N+](=O)[O-])o1,2,1.984018402,O=C1OCCN1N=Cc1ccc([N+](=O)[O-])o1
3399,0.4422525153262493,0.7070288103024351,0.0147667214315406,0.381274348180877,0.2911396765264202,0.0244962839219488,0.0096857572098635,0.0112589689847476,0.3473348760276572,0.4164291349367701,0.0103079165089854,1.0,0.5477532620785761,0.3583745858566565,0.1784766648146679,0.9555255494729804,0.0059250464290919,0.5868230100474761,0.013397747885275,0.0265811120099755,0.8556552395264735,0.0,0.0112087621104882,0.0233287394257254,,0.0,0.034838532858668,0.4879530713862388,0.0,CC=CC=CC(=O)O,3,1.1828362609999998,CC=CC=CC(=O)O
533,0.5737701622177276,0.7436982946085859,0.0095251291593261,0.3301971103631093,0.528556317322057,0.0,0.0127741645912151,6.257541731269304e-05,0.6252218210740244,0.3468654291802067,9.134120781371808e-05,1.0,0.4662245766021149,0.3559618247256841,0.2626305907214857,0.9437773006940978,0.0,0.5660059641100158,0.0086420861694294,0.0995237335974763,0.5968083096680037,0.0564596505659856,0.0138317660697276,0.3977749099392677,0.0837634677879529,0.028609891341481,0.0174710790795469,0.5356424910659172,0.092984754528845,c1ccc2cc(Nc3ccc(Nc4ccc5ccccc5c4)cc3)ccc2c1,2,1.903644565,c1ccc2cc(Nc3ccc(Nc4ccc5ccccc5c4)cc3)ccc2c1
3709,0.588279624585234,0.7509189046969624,0.0187652170470516,0.290150657336518,0.416391635138378,0.0118621935246749,0.0106833433803327,0.0301033393839606,0.3485279582790558,0.3949900617968438,0.0192231771562905,1.0,0.6080663007311323,0.3574514842279735,0.2034049825382964,0.9510930716747952,0.0,0.5310399453716417,0.0170255562938883,0.0308318529378149,0.8556565339790694,0.0566463448610698,0.0260594782560327,0.075347227356973,0.0479013483916122,0.0283958953590362,0.0348051439343294,0.4880206883430295,0.2533531950978925,CC1C(=N)C(=O)N(c2ccccc2)N1C,2,2.077570949,CC1C(=N)C(=O)N(c2ccccc2)N1C
2835,0.5740446678541591,0.7434239736078341,0.0080405392030721,0.118464468085478,0.4898510480675629,0.0118621935246749,0.1356453157549989,0.0358502404668074,0.3491352798287697,0.3421277324680848,0.0292568759261472,1.0,0.5321055392557812,0.3569826150935507,0.1915143852356007,0.8493707398258655,0.0,0.539525740527633,0.0163826080709757,0.0537990565294276,0.8556383398599385,0.0103605389184842,0.0195894532694883,0.2221262541922865,0.0615483608011545,0.0139625960406593,0.1745016998695734,0.4880210865169306,0.0572643499586205,CCN(CC)CCSC(=O)C(c1ccccc1)c1ccccc1,2,2.080633118,CCN(CC)CCSC(=O)C(c1ccccc1)c1ccccc1
5857,0.9960888633448556,0.7033420263260498,0.0,0.2836976155515537,0.204328640270571,0.0217247049922487,0.066024250970697,0.0125019689060805,0.3521601520351288,0.404760695930094,0.0095726427341491,1.0,0.7425946252695479,0.3640560369846595,0.2270076246130645,0.982821930560728,0.0122142105887404,0.6692699405744755,0.0,0.0,0.9956172754747382,0.0,0.0165387673265194,0.0129087470659252,,0.0,0.2040017796042447,0.4132243472154181,0.0,FC(F)CCl,2,1.562653864,FC(F)CCl
4604,0.5751783561500179,0.7724833788272156,0.0122528157722836,0.3175145884162083,0.4419111826215789,0.0,0.0123604291921258,0.0046793881286322,0.3526667387164567,0.3609138796727126,0.0294397524574623,1.0,0.4943260828978935,0.3560833284701184,0.2097000844222846,0.9443707941847382,0.0,0.4439205417613248,0.0111168980442161,0.1489079490387651,0.7172659596845934,0.0631273139476403,0.0134246746428521,0.2224174351229097,0.0768312661215753,0.0296333374096212,0.0176123117032943,0.535312190325047,0.1486438661644252,CCCn1c2ccccc2c2cc(N)ccc21,1,2.72450246,CCCn1c2ccccc2c2cc(N)ccc21
4013,0.5818577273203946,0.9409875612753158,0.0592569132405629,0.0319139433421015,0.4894894137889239,0.0451881100194175,0.1359210494389137,0.0317577961220108,0.3454250604869128,0.5010887571290563,0.0466971620818418,1.0,0.7420286880859476,0.3574001868130281,0.1973102201297432,0.8463200799263747,0.0358722113521835,0.4926232588548565,0.0567734056500421,0.1103412035345119,0.9953582882707848,0.0109013470455134,0.067601125536407,0.114405388191972,0.0512502846513989,0.0045344860777466,0.1745509712684815,0.4852275402298799,0.2163798739697935,CCCN(CCC)c1c([N+](=O)[O-])cc(S(N)(=O)=O)cc1[N+](=O)[O-],3,1.539534,CCCN(CCC)c1c([N+](=O)[O-])cc(S(N)(=O)=O)cc1[N+](=O)[O-]
8781,0.4410094610497246,0.7054522037129769,0.0109622122369801,0.059928574258543,0.5540369682039474,0.0335766908642588,0.1355711194305842,0.020098969839341,0.3524210606970964,0.3527272926892676,0.2319314277693,1.0,0.4485822867917898,0.3607336172883461,0.1002628747331446,0.872093139926532,0.0085386108424209,0.5401559302735162,0.0148273199116395,0.0,0.8539671460394258,0.0,0.0276930126657377,0.0939380870851138,0.0024178479607451,0.0,0.1650565741341776,0.4882692336230972,0.0,CC(C)CCCCCCCOP(OCCCCCCCC(C)C)OCCCCCCCC(C)C,3,1.70135616,CC(C)CCCCCCCOP(OCCCCCCCC(C)C)OCCCCCCCC(C)C
11611,0.4395907404406582,0.7621084202836448,0.016017735901344,0.3179143137275508,0.3579782619818704,0.0252681807945478,0.0114461104625982,0.0103867997195363,0.3542251174618501,0.3545746251395241,0.0307410671113289,1.0,0.5166354281350026,0.3567890103511887,0.1736025978597336,0.9477296617518736,0.0,0.6034046751842681,0.0145327849715342,0.0,0.7124138023264226,0.0199388664451215,0.0115892242166504,0.0392661070671372,0.088255949006193,0.0039269801364354,0.0347446312640407,0.4882607425401127,0.0,Cc1cc(O)c(C)c(C)c1O,2,1.6772447,Cc1cc(O)c(C)c(C)c1O
7943,0.5756286291971533,0.9389124271894406,0.014184762168689,0.2668031481723323,0.4956682797632562,0.0126340903972739,0.0660859370865026,0.0293090664417496,0.3543467888592455,0.358052191246322,0.0274880138659595,1.0,0.6302072601422606,0.3569115665094921,0.262331096688585,0.9483462462824837,0.0056825382207575,0.5012992584666266,0.0128697401267936,0.1302796853989025,0.7183963225984783,0.0810442729707557,0.0321786443493414,0.2505590647925622,0.0791327782912249,0.0310917508116887,0.2040106083511859,0.4883120902583571,0.1181153434456424,OC1(c2ccc(Cl)c(Cl)c2)c2ccccc2C2=NCCCCN21,1,3.056,OC1(c2ccc(Cl)c(Cl)c2)c2ccccc2C2=NCCCCN21
9369,0.5736089634357098,0.7620622260314196,0.0167224212672459,0.3227368303636021,0.43695580645903,0.0227906934468565,0.0107604781680986,0.006034055035829,0.3491381494114601,0.3870361555078214,0.0307410671113289,1.0,0.5613096198475274,0.3574513370616189,0.2106918889892055,0.9510927140635014,0.0,0.3635301497287765,0.0151721413049334,0.0492196822288101,0.8558787789913702,0.0458364609802025,0.0191850044641704,0.089640758841793,0.1063581234407139,0.0264188580087382,0.0348162104875992,0.4879678030066754,0.0744186526799672,Cc1oc(C)c(C(=O)Nc2ccccc2)c1C,2,2.193046944,Cc1oc(C)c(C(=O)Nc2ccccc2)c1C
7999,0.5735989451563615,0.7430601522489433,0.0127714325303351,0.2859444759570264,0.4369421643088406,0.0126340903972739,0.0124650178102864,0.0179482904210992,0.3529486056721325,0.3300345398433749,0.0384466847597222,1.0,0.5066234639769275,0.3559062589500507,0.179210006746567,0.9434897136811636,0.0060587090966886,0.563428185844977,0.0115874355704818,0.0550633054280542,0.7113072067868395,0.0222733964948232,0.0123431827235004,0.18573675413684,0.0507696226110355,0.0112819549522427,0.0347353539379082,0.4883121741974626,0.0714231988593781,CC(C)NCC(O)c1ccc2ccccc2c1,2,2.406205105,CC(C)NCC(O)c1ccc2ccccc2c1
8045,0.5742305247451533,0.9363302475301748,0.0092915536728755,0.2643240090881126,0.2960039896622891,0.0126340903972739,0.0065938408986989,0.0367047201832398,0.3524488726047733,0.2635050128090913,0.0286976568648714,1.0,0.5070753432179701,0.3612230329273816,0.0827229473008556,0.9696021621076616,0.0,0.5317028058432334,0.0084301646881341,0.0242314524902392,0.7127405664829773,0.0,0.0120759245907232,,,0.0,0.0347353024343012,0.4883122489679818,0.1526925946774487,CN(C)C(C)(C)CO,2,1.835394206,CN(C)C(C)(C)CO
10376,0.5769656600409878,0.710998413438837,0.0094182386824758,0.3144926571837337,0.3502365945512978,0.0,0.0098225142798054,6.257541731269304e-05,0.3252485632102891,0.3208052003281719,0.0496900265284907,1.0,0.4554610625132194,0.3583463659470312,0.1494813004084573,0.9554896653607142,0.0,0.5109368927336806,0.0085451051525655,0.0265811120099755,0.7230446936224584,0.0,0.0056557998619832,0.059901640474699,0.0036267719411177,0.0,0.0177823959441551,0.5348788055525578,0.0967817549113201,CC(C)=CCC/C(C)=C/C#N,2,1.682514816,CC(C)=CCCC(C)=CC#N
11460,0.4394223548058249,0.7033593607432181,0.008008867950672,0.2839658531781361,0.4479551229829396,0.0126340903972739,0.0075679770422827,0.0119034857091006,0.3524240717313608,0.2293993332829964,0.1531672077302895,1.0,0.3964839565668134,0.3607148996401438,0.089891595406486,0.9670104972102284,0.0,0.6975822310800204,0.0072663924857671,0.0289035036829259,0.7110143939650396,0.0,0.0056720791765873,0.0301445433754816,,0.0,0.0347353254466963,0.4883122044121863,0.0,CC(C)CCCCCCCCCCCCCCCO,2,1.888100831,CC(C)CCCCCCCCCCCCCCCO
4801,0.5742292366402728,0.7033585083911597,0.0012826857222035,0.2983934157621523,0.4279343315061026,0.0,0.0072415509424209,0.0258805895575799,0.3524240717386263,0.2007651950722093,0.124001673011956,1.0,0.3964119456831691,0.3609493842919406,0.0856755839901823,0.9681590718944336,0.0,0.5306667312011784,0.001163772202367,0.0,0.7117722859357356,0.0,0.0065973650325557,,,0.0,0.0175200924396422,0.5355400303027492,0.0730489096403704,CCCCCCCCCCCCCCN(C)C,2,2.262276661,CCCCCCCCCCCCCCN(C)C
8750,0.574053309363497,0.7348938822478872,0.0080405392030721,0.2926296150169065,0.3221922480717478,0.0118621935246749,0.0058838888698877,0.0237109033340348,0.3491358450778213,0.3318109140113948,0.048388711874624,1.0,0.5375902559940393,0.3620258389900317,0.1252523919647303,0.9732412043825016,0.0,0.4964582774911626,0.0072951276018749,0.0831528403134158,0.8556504941802016,0.0179449798006093,0.0128945535671232,0.0379734386122595,0.0072535438822354,0.0169593568709886,0.0348051175887455,0.4880208718043305,0.1480975482273715,CC(C)N1CCCC1=O,2,1.642044726,CC(C)N1CCCC1=O
6410,0.4401110525916729,0.7702251806972704,0.011662938696332,0.28579006554085,0.388295987986193,0.0243535917590549,0.0661766680821837,0.0124118755421647,0.3526115619105937,0.423555866516976,9.134120781371808e-05,1.0,0.7297470101680699,0.3574364766129889,0.3895070570493456,0.9503020398408812,0.0,0.3825816215126624,0.0105817065067078,0.0,0.8535910373895509,0.0185823582619016,0.0352977132971188,,0.1323839235092896,0.0034008645583099,0.204028191170888,0.4881968744846527,0.0,COc1c(O)c(Cl)c(Cl)c(Cl)c1Cl,2,2.190280299,COc1c(O)c(Cl)c(Cl)c(Cl)c1Cl
8046,0.5753700046476149,0.7472695504919472,0.0866248342207882,0.2522471761155745,0.5115205214097424,0.1111057386318805,0.0072938403077968,0.1047352355787649,0.3470123520619645,0.4618565446930233,0.1099429241165254,1.0,0.6617737714586562,0.3607228794181214,0.1572545323391679,0.9667612931402012,0.0723658404672386,0.5172562888372731,0.0785941344444244,0.0,0.8556970926537001,0.0352573939755675,0.0723555728556063,0.048214594939531,0.2623530217901334,0.0150426066029903,0.0348604117857811,0.4879044323711214,0.1328686312449823,CC1OC(OC2C(O)C(O)C(O)C(O)C2O)C(N)CC1NC(=N)C(=O)O,3,1.5956576669999998,CC1OC(OC2C(O)C(O)C(O)C(O)C2O)C(N)CC1NC(=N)C(=O)O
12664,0.5742299850550918,0.7525527004018805,0.0093232249252756,0.2736972722744304,0.5477793409234475,0.0118621935246749,0.0117372809385121,0.0303268996769042,0.3490537375283714,0.3392529732349053,0.0652942610453282,1.0,0.4980421336916286,0.35685045247001,0.2067629554258146,0.9481209286758338,0.0,0.5107597174150452,0.008458899804242,0.1889864805436756,0.8556523717314025,0.0435380498893069,0.020962843376174,0.4726773329494388,0.1297832069227071,0.037215742306458,0.0348051790220552,0.4880206525285472,0.0918744604047113,CCC(=O)N(c1ccccc1)C1CCN2CC(c3ccccc3)c3ccccc3C2C1,1,3.136256438,CCC(=O)N(c1ccccc1)C1CCN2CC(c3ccccc3)c3ccccc3C2C1
11021,0.5771854864568173,0.7571366912416667,0.0562956511411548,0.3026190525761665,0.5397672401606887,0.0505363615890956,0.0087840699303073,0.1072751119528505,0.3524254236779801,0.4089887674187501,0.0285147803335563,1.0,0.637755930285053,0.3589982114640714,0.1620963835277066,0.959316197778558,0.0,0.4886391631813332,0.0510766688816651,0.1717903167317382,0.7220673744158262,0.0288635567213172,0.0729264629617482,0.2131833099151412,0.0673185671052542,0.0230694405845995,0.0347631886998429,0.4882608548038922,0.3139594433133673,OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)ncc2n1,2,2.147678385,OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)ncc2n1
6608,0.4414715512327951,0.9378694650033568,0.0104119242265286,0.0188869055201244,0.4562856386310646,0.02248664393561,0.1406014353425315,0.0067413735579888,0.3516785282477475,0.4130263454490683,0.0247553382180313,0.870564339662596,0.6540642186172029,0.3574733711397344,0.2547763828128283,0.8361625098146667,0.0057297577666076,0.5374542725518161,0.0311452739713726,0.0428331020364347,0.8541555741083235,0.0126890169052664,0.0335665814693182,0.0901720751375129,0.0036267719411177,0.0139625960406593,0.1746641075921273,0.4881488708845627,0.0,CCOP(=O)(Sc1ccccc1)Sc1ccccc1,1,3.491893729,CCOP(=O)(Sc1ccccc1)Sc1ccccc1
4195,0.5765178372150161,0.7676445838300469,0.025127179872919,0.2944561906695434,0.4478322163264927,0.0118621935246749,0.009525349286075,0.0216284872176407,0.3489017157268019,0.4464877584641615,0.039656327758634,1.0,0.6258663940087307,0.3584701866591587,0.2072377136713593,0.9563959916390284,0.0,0.4698203252182882,0.0227977227420484,0.0784508231273047,0.8558590022297764,0.0276419261339603,0.0324945546082795,0.0989882328365443,0.0827443628877408,0.0078247811925409,0.0348151252972019,0.4879704980347296,0.2162545619396964,Cc1cccc2ncc(C(=O)NC(C)C)c(=O)n12,1,2.99172567,Cc1cccc2ncc(C(=O)NC(C)C)c(=O)n12
396,0.9965238441448968,0.9361847145140988,0.0457412062788257,0.2748981876818163,0.4817888064769301,0.0569486449372152,0.0109533547791598,0.0232483710786242,0.3468508864265897,0.5132332450542856,0.0296381564490745,1.0,0.808430817924711,0.3571798193704349,0.2163397378476748,0.9498828167793856,0.0440071926710181,0.4919073270070325,0.0415006914387313,0.0838023212225456,0.9967230418826868,0.0128886858791925,0.0661490687896665,0.0748496201197976,0.088255949006193,0.0039269801364354,0.0608763527892169,0.4131881068430412,0.2268147077640409,CCN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)c(N)c1[N+](=O)[O-],2,1.983138685,CCN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)c(N)c1[N+](=O)[O-]
12588,0.4427029389572254,0.7392325500785386,0.0281319899443773,0.2598210248171252,0.525111299801428,0.0706023924964739,0.0072410090661356,0.0501703677617595,0.348870645789907,0.4004706072178711,0.1702459775221672,1.0,0.5071277611793862,0.361164579951395,0.13410891196271,0.9691665365700998,0.0121174181933772,0.4178417767870847,0.0255239668827786,0.0561790697707233,0.8569302095974684,0.0514538189353027,0.0390140583418607,0.1982698284545168,0.0855385818169762,0.0337086887272966,0.0348652069421695,0.4878635210870549,0.0,CCCCCCCC(=O)OC1COC2C(OC(=O)CCCCCCC)COC12,2,2.160981326,CCCCCCCC(=O)OC1COC2C(OC(=O)CCCCCCC)COC12
7687,0.5741385294648496,0.7688585631390689,0.0158989687048437,0.2810218550358428,0.5170519581580573,0.0468780054471241,0.0121563691915999,0.0475049552766072,0.3524439445559124,0.3973166484055156,0.0279555612722805,1.0,0.5574649933929194,0.3563251297699423,0.1937661835906677,0.9454998302955328,0.0,0.3761403902590464,0.0144250282861299,0.0794020542574952,0.8541411076800708,0.0534017503990978,0.0326042031115727,0.2705812970263497,0.2582181922702772,0.0210398504073876,0.0347871398778495,0.4881693287122342,0.0520988508244789,COc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3,2,2.814362467,COc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1C(C2)N(C)CC3
7718,0.5762256593076189,0.9368581777267156,0.0273402086343751,0.2659755628742086,0.5723765233392604,0.047020697610018,0.0660699182912211,0.066634332480914,0.3473322956406893,0.3724679916214957,0.0375115899470802,1.0,0.6647903865826018,0.3572407968075506,0.228297762967299,0.9497327777445334,0.0057442031551818,0.3832105715047402,0.0248055889800829,0.2702283997287428,0.8557263793862243,0.0639250156675896,0.0667184297966232,0.2899340398885259,0.0517089281207467,0.0422628887540648,0.2040105909807716,0.487993909923157,0.1496536103145387,CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,1,3.5053461510000004,CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
9474,0.4416012166946652,0.7594273144608523,0.0215245749124091,0.322446821125912,0.4042316836043327,0.0363584774466237,0.0114580363360006,0.0169170791692798,0.3488876755968119,0.3893248292834181,0.0103079165089854,1.0,0.554392055248224,0.3568383106301196,0.2722404375527639,0.9479271616442808,0.0,0.5303434335365713,0.0195291032847829,0.0487197273568913,0.8558220487456438,0.0299741292626545,0.0176798574586993,0.1318236091968289,0.1206974001869901,0.0091629536516826,0.0348169445539825,0.487971500495212,0.0,CC1=CC(=O)c2c(O)cccc2C1=O,1,3.461664723,CC1=CC(=O)c2c(O)cccc2C1=O
13214,0.441013529315849,0.937862826187109,0.0109622122369801,0.0212423279092663,0.3834863564976222,0.0335766908642588,0.1429065597845635,0.019590580006277,0.3516040812870976,0.4284220944476074,0.0594390544233414,0.8875407637467353,0.6153880543481898,0.3617482970461848,0.1319277819668228,0.8269888574034828,0.006668792743928,0.5352424449717914,0.0249959591242973,0.0,0.8540101658992734,0.0,0.0326019556774723,0.0153685190040308,,0.0,0.1748346598520747,0.4882697820929598,0.0,CCOP(=S)(OCC)OC(C)CC,0,3.669,CCOP(=S)(OCC)OC(C)CC
6992,0.5736076683094693,0.7120937953748799,0.0115204180605316,0.2289976244422623,0.3393856085403106,0.0118621935246749,0.2091794929653769,0.0065424448688931,0.3417808706211366,0.3919669520584403,9.134120781371808e-05,1.0,0.70237243997147,0.3574506328364199,0.2875464818636399,0.9507011052521652,0.0,0.5650114861409596,0.0104523984842226,0.0444479947897397,0.8546117393090829,0.0125062767852494,0.0180380157225449,0.0777091382754388,0.0048356959214902,0.0060459814369954,0.5908965419160365,0.4880209276904094,0.1222951643366986,O=CNc1ccc(Br)cc1,2,2.251887968,O=CNc1ccc(Br)cc1
2745,0.5746767180404817,0.9374701850382796,0.0184207921772006,0.2460382587200139,0.4758515435648719,0.0473072791171139,0.010956295456232,0.0484251914928954,0.3491055898501197,0.4378230934773315,0.0738336459412671,1.0,0.5442788137731165,0.3572468288661483,0.1657596237796649,0.9500362249243094,0.0119837555257806,0.4158817346360997,0.0167130619062157,0.1123581395414466,0.8565500233293386,0.0645335250243291,0.0259687369502144,0.1980873489739242,0.0772962781697412,0.0793800605109622,0.0348412793622511,0.4879404769399342,0.0668771822629789,C[N+]1(C)C2CCC1CC(OC(=O)C(O)c1ccccc1)C2,2,2.383789942,C[N+]1(C)C2CCC1CC(OC(=O)C(O)c1ccccc1)C2
6776,0.6024015441926978,0.7497903056404349,0.0273956333260753,0.2861794722906193,0.4871738725549202,0.023439002723562,0.0115522796248598,0.0130370656836896,0.3545086643758322,0.4553591493311026,0.0376129175121765,1.0,0.6035292401842567,0.3568834928100777,0.2263846794922672,0.9482517687578536,0.0,0.4198438897257134,0.0248558754332716,0.024880933399369,0.8541659171432362,0.0418291271163318,0.033046417567041,0.2731748247519817,0.1357981232741385,0.0179852522722311,0.0347844045012695,0.4882029912558978,0.1663868922892264,CC1Cc2cc3c(cc2C(c2ccc(N)cc2)N=N1)OCO3,1,2.926257167,CC1Cc2cc3c(cc2C(c2ccc(N)cc2)N=N1)OCO3
2922,0.4417717353143968,0.7432592190240358,0.0619687642273204,0.2559374497938865,0.5373940636939574,0.1334874601570557,0.0072001873243068,0.1218557710172283,0.3524254250705734,0.3857508931601618,0.1123525542042076,1.0,0.5552880914539411,0.3608453906234664,0.134584057897813,0.9674200219248972,0.0673296676340607,0.4932483046214466,0.0562238465544799,0.1125999124516142,0.8544555095577391,0.0328697823631192,0.0695087924382669,0.1703225715801103,0.2197221720419322,0.0114004119280733,0.0348511590823057,0.4881084271035238,0.0,CCOCC1OC(OC2C(CO)OC(O)C(OCC)C2O)C(O)C(COCC)C1O,3,1.768870846,CCOCC1OC(OC2C(CO)OC(O)C(OCC)C2O)C(O)C(COCC)C1O
7841,0.4406665067312192,0.9356403096235782,0.0159227221441437,0.0270383783928088,0.4259083298278882,0.0445707189946928,0.6409655474190756,0.0428652277419224,0.3524658694710761,0.5142013692249441,0.0649217126651508,1.0,0.5666807441203467,0.3603660760989793,0.1505551401322576,0.4909026105452226,0.00873915549145,0.4816234089672014,0.0144465796232107,0.1197523623178442,0.854069980760446,0.0549857399228215,0.0327762276318573,0.0991158672616313,0.0239506741958061,0.0594827523296925,0.1399243100029233,0.4881940531589701,0.0,CO[Si](CCC1CCC2OC2C1)(OC)OC,3,1.461,CO[Si](CCC1CCC2OC2C1)(OC)OC
12857,0.5752388918646474,0.7720477920524179,0.0216552188285595,0.3117035300036928,0.4307384441445788,0.0,0.0121446748341276,0.0101390340728975,0.3543529613340976,0.3719519153496121,0.0205244918101572,1.0,0.5363529713725994,0.356257009886644,0.2255859455183906,0.945267969208544,0.0,0.5363931389113621,0.0196476356387277,0.120509371300245,0.7167584915121815,0.0635350622772814,0.0194006817413313,0.1132643274141381,0.1578272880352551,0.0237434965603466,0.0176103805807777,0.5353406674548037,0.228238630956658,Cc1c(N)nc(C)c2c1[nH]c1ccccc12,1,3.324833721,Cc1c(N)nc(C)c2c1[nH]c1ccccc12
8690,0.573407795391512,0.9423216566899998,0.0414259981393139,0.0308251977500296,0.5451521833028399,0.0442655252941374,0.1359645337006479,0.0085720004606992,0.346888593711052,0.4098188952426471,0.0145387629168595,1.0,0.6327838541824257,0.357428516825574,0.2623985952822276,0.8450158738532311,0.0097643157379881,0.4109746968349944,0.0405955352813347,0.0497618667987381,0.8551326060616724,0.0426990998149904,0.0445925339081374,0.3402403275966586,0.064806327467693,0.024183925747982,0.1745494849158564,0.487959926451483,0.0710362455925125,Nc1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc(N)cc4)cc3)cc2)cc1,1,3.293564435,Nc1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc(N)cc4)cc3)cc2)cc1
11935,0.9956565833966609,0.7641071642474094,0.0230012470555632,0.3083792453217788,0.5269031244477956,0.0227245460207992,0.011147131907793,0.0403650477309915,0.348851099141424,0.4426978787614341,0.0285147803335563,1.0,0.6174361530614008,0.3572292750873682,0.2237072942297008,0.9499262300281188,0.0,0.5021143317460692,0.0208688780733104,0.1627044206081221,0.9951930068128528,0.0657710112632909,0.039448142781716,0.283451554093742,0.0596374119564413,0.0345767857903149,0.0608287899090492,0.4132595072144939,0.1462048057669154,O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1,2,2.704076125,O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1
484,0.5761591868861784,0.9402588690976345,0.0070547714721193,0.2620328116776608,0.5100674696138436,0.0,0.066027605192121,0.0097176174564247,0.3548272885362986,0.3458636579924555,0.0082645062625279,1.0,0.527769285588196,0.3567598470126552,0.2717965380850332,0.9476391231733522,0.005497857406268,0.4828089307716038,0.0064007471130187,0.100530920140328,0.7162992433971067,0.0309505118783266,0.0199937989881575,0.2791014929049158,0.0426752498792811,0.0241973562898526,0.2040017879514422,0.5351793126873625,0.1059928823833219,Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1,2,2.687590676,Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1
10530,0.4399151054141845,0.5074894767349901,0.00365407074566,0.1187203733657482,0.2654883583347613,0.011719501361781,0.1356640336315974,0.0188807106907614,0.3417798493470321,0.319165297077717,9.134120781371808e-05,1.0,0.5652221156693455,0.3604081610708183,0.1448878762553517,0.8490520900641533,0.0,0.3745364446575994,0.0124027944900414,0.0251673370741379,0.8533586242495782,0.0,0.012469410838966,,,0.0,0.1745026019253255,0.4882404163357104,0.0,C=COCCSC,2,1.575,C=COCCSC
7328,0.4394246426339578,0.9361098637795104,0.008008867950672,0.2375159406662787,0.2713724998723041,0.0126340903972739,0.0665450272622057,0.0152289137179043,0.352265630792216,0.3402036190745305,0.0249110648215051,1.0,0.7111753443115774,0.362453121358199,0.2714357786332248,0.9746516494998052,0.0098231256272634,0.6997553614296832,0.0072663924857671,0.0,0.7113052384172904,0.0,0.0220296538953941,,,0.0,0.2040281732504613,0.4883123093716828,0.0,CC(O)C(Cl)(Cl)Cl,2,2.213334438,CC(O)C(Cl)(Cl)Cl
2785,0.5736908465216326,0.751535732403307,0.004762564579663,0.2789060443557205,0.4689595058579926,0.0,0.0120673936293286,0.0138029579361154,0.3527080382850894,0.313061079392641,0.0277726847409654,1.0,0.443956439682137,0.3568584540085528,0.1988082435888252,0.9481486451482372,0.0,0.5896974035800481,0.0043210430847147,0.0258894014028364,0.5948639016993441,0.0216396650564988,0.0061862304336301,0.3089575239844535,0.0847490548143754,0.012091962873991,0.017467986471714,0.5356694525763377,0.0582221504905635,CNCCCC1c2ccccc2C=Cc2ccccc21,1,3.040378147,CNCCCC1c2ccccc2C=Cc2ccccc21
7615,0.4422529111862743,0.7346769909044024,0.0147667214315406,0.2649433052127911,0.3566592993364288,0.0244962839219488,0.0079711320318102,0.0112589689847476,0.3473310852969893,0.3965816856433697,0.0576803150518898,1.0,0.4885847442194082,0.3601012126277625,0.1268238219964547,0.9639467803089004,0.0059250464290919,0.5804994463900589,0.013397747885275,0.0,0.8556553123127374,0.0051802694592421,0.0112300903413308,0.0759714242132235,0.0345428495674741,0.0222143542724669,0.0348385464894816,0.4879530279395764,0.0,CC(C(=O)O)C1CCCCC1,2,1.892720538,CC(C(=O)O)C1CCCCC1
6240,0.99743489489244,0.9386278309783178,0.0109622122369801,0.0247548772565669,0.5172767897359584,0.1283051036455997,0.6410762041613491,0.0447554590455576,0.3524195936415802,0.449009771566758,0.1115935891390442,1.0,0.7694681945163824,0.3627038895823711,0.2295938293713786,0.4902469692246484,0.0810013273751922,0.4402852245221471,0.0099459420628221,0.0842686046560849,0.997534861993167,0.0198973645250529,0.093311019088956,,,0.0499822971130507,0.1399562450928836,0.4130334296037904,0.0,C[Si]1(CCC(F)(F)F)O[Si](C)(CCC(F)(F)F)O[Si](C)(CCC(F)(F)F)O1,2,2.12174063,C[Si]1(CCC(F)(F)F)O[Si](C)(CCC(F)(F)F)O[Si](C)(CCC(F)(F)F)O1
13204,0.5740530989969079,0.7268275411223414,0.0184524634296007,0.3198941373018318,0.3668511096632408,0.0354438884111308,0.0042252321928405,0.0369323727240981,0.3468393153451721,0.3919286626533723,0.0307410671113289,1.0,0.5920827238810206,0.3634690831777881,0.1341119004153768,0.980132986822653,0.0,0.4121833529529928,0.0167417970223235,0.0892110561910634,0.8565765669247282,0.0,0.0247017915048624,0.0290392185268768,0.0029014175528941,0.0,0.0348438864605197,0.4879127790053846,0.1099539503545545,CCN(CCOC(C)=O)C(C)=O,3,0.956,CCN(CCOC(C)=O)C(C)=O
3869,0.9956564582011496,0.7303228907204828,0.0144262554682396,0.3083050663849118,0.4979982855281288,0.0227245460207992,0.0109980221238356,0.0489802277054107,0.34915968040903,0.3489341283681343,0.0190403006249754,1.0,0.5973229994058863,0.3572292761165209,0.1997594529586543,0.9499262343662934,0.0,0.4880835474431274,0.0130888453871158,0.1940648468544942,0.9951926591397052,0.0261458908480025,0.0333516492949146,0.1725275626511547,0.01864013231114,0.0223364382171169,0.0608287825056915,0.4132595617152679,0.1694787347842955,O=C(CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1,1,3.12591657,O=C(CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1
5603,0.574229488280414,0.725064480958005,0.0012826857222035,0.278268469793114,0.3203385613453064,0.0,0.0071600966744086,0.0253721997245159,0.3530657701927166,0.2161842514905607,0.0563790003980231,1.0,0.430517944538309,0.3607882073713174,0.0948066314786887,0.96741994107385,0.0,0.5305137158278657,0.001163772202367,0.0264315859727644,0.7120086230091011,0.0051802694592421,0.0066707730295636,0.0392661070671372,,0.0222143542724669,0.0175201977544394,0.5355400990294574,0.1395165729158984,CN(C)C1CCCCC1,1,2.657434909,CN(C)C1CCCCC1
2875,0.4422686504796151,0.707827727686124,0.0104119242265286,0.3100002893073152,0.2469459154093756,0.0235816948864559,0.0058090156868262,0.0127756549743119,0.3491645362813333,0.3917544791806358,0.0190403006249754,1.0,0.5686047385017109,0.3620260217716859,0.166891816810858,0.9732409280965794,0.0,0.4104413136081375,0.0094466694204486,0.0280895348853616,0.856516999443615,0.0,0.0122145684263341,0.0243960032341917,,0.0064127317095412,0.0348392397621708,0.4879544558919982,0.0,O=C1CCCO1,2,1.6926598030000002,O=C1CCCO1
11395,0.4425990630333851,0.7087146322623002,0.0208238484530572,0.3109096524825884,0.4183754427323555,0.0471633897729119,0.0085914737215877,0.0254887345313112,0.3488618910084916,0.4333781860936118,0.0584224106444807,1.0,0.5267123638910837,0.3593532969464281,0.1428510199222158,0.9601410786506408,0.0118500928581839,0.4131499775298723,0.0188933388408972,0.053162224019951,0.8568338532646369,0.0,0.024741662186292,0.0652486465361437,0.0048356959214902,0.0,0.0348577324731827,0.4878635227125464,0.0,CCCCOC(=O)C=CC(=O)OCCCC,2,1.790281359,CCCCOC(=O)C=CC(=O)OCCCC
4116,0.5732473208543378,0.7663295444249593,0.0103010748431283,0.2938882059233304,0.3910658200481971,0.0,0.066067911768015,6.257541731269304e-05,0.3544996362132283,0.3571844398762822,9.134120781371808e-05,1.0,0.6150712501917793,0.3559511140833962,0.316906351694579,0.9435799973694442,0.0,0.5811351107703064,0.0093460965140712,0.0939805791586773,0.609930145307994,0.0289299901545341,0.0176981549026959,0.143364772834196,0.088255949006193,0.0097704595929938,0.2040105724981291,0.5357765327346404,0.0854176804020139,Nc1cccc2c(Cl)ccc(Cl)c12,2,1.78367224,Nc1cccc2c(Cl)ccc(Cl)c12
8664,0.1238375111519689,0.5126102432777891,0.0,0.298578894584141,0.3929200193696393,0.0,0.0072501031994727,6.257541731269304e-05,0.3524254231372613,0.1904878984740643,0.1342182483131277,1.0,0.3516470747082996,0.3609417374044174,0.084000173173917,0.968120009097671,0.0,0.7268491293614082,0.0,0.0,0.3129331165734209,0.0,0.0,,,0.0,0.0017931465042569,0.7917292680362369,0.0,CCCCCCCCCCCCCC,3,1.297485106,CCCCCCCCCCCCCC
306,0.5815753999226236,0.764793327789732,0.0170787228567469,0.2884771756622917,0.3880882985499625,0.012180793724421,0.0661674011347944,0.0050394769050991,0.3473080890163285,0.468046751959614,9.134120781371808e-05,1.0,0.7736091125399712,0.3574407142133539,0.4865804400576008,0.9504485073125984,0.0105320252950838,0.5256456763758466,0.0154954113611465,0.0,0.9952008518501652,0.0182534351379825,0.0412847203469056,0.0392661070671372,0.088255949006193,0.0039269801364354,0.2040281773061645,0.4852884649486958,0.0964981326282632,O=[N+]([O-])c1c(Cl)c(Cl)cc(Cl)c1Cl,2,2.414293036,O=[N+]([O-])c1c(Cl)c(Cl)cc(Cl)c1Cl
1175,0.5773825903256598,0.9412366850536128,0.0591737762030127,0.0315729712133094,0.5175303248273699,0.0679899123434873,0.4200408366681893,0.0501921092444852,0.346749154488352,0.4499764852569547,0.0175316273635084,1.0,0.8167586363091909,0.3572641807244403,0.2746889271119078,0.8463978114433154,0.0267196045658405,0.4086772321927099,0.0566979759702591,0.015618680184498,0.8566960622530131,0.0268670074101802,0.0824117847856548,0.0868426092974439,0.0999786677546741,0.0076694341023355,0.9999563744052788,0.4878709222320538,0.2330958504981765,COC(=O)c1ccc(I)cc1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1,2,2.277425182,COC(=O)c1ccc(I)cc1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1
9400,0.9965236334705224,0.9362177292867054,0.0150240503572913,0.2287008224492954,0.492018276803818,0.0443065588501541,0.2091795670108622,0.0113581862693084,0.3253558992708629,0.4837762391329362,0.0293534855740686,1.0,0.797264982799843,0.3571043630653119,0.2970854771387084,0.9492388876709849,0.0117822158218515,0.4838296299142101,0.0136312207036511,0.0508763043567474,0.9966178559418978,0.0585188348024284,0.0484646361985179,0.1864186016927363,0.0936448175713002,0.0314213041397314,0.5908965437120933,0.4131884129218858,0.1087702367406736,CCOCn1c(-c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F,2,2.856669229,CCOCn1c(-c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F
5717,0.5742233550920937,0.7519763225273446,0.0062194421900671,0.1188468970369305,0.4940470963344799,0.011719501361781,0.1356457979249135,0.0448374025156734,0.6254162930180065,0.3295810123194375,0.0240132426254404,1.0,0.5742647909357326,0.3574209379263313,0.2085154818283636,0.8492505070725384,0.0,0.4938641782098639,0.0147303388947755,0.1573599798575936,0.8532402201932736,0.0392632996471468,0.0285687741679105,0.2129942788955011,0.0479013483916122,0.0294774450543156,0.1745017006957423,0.4882402525069206,0.1224605886674015,c1ccc2c(c1)Sc1ccccc1N2CCCN1CCOCC1,2,2.513836628,c1ccc2c(c1)Sc1ccccc1N2CCCN1CCOCC1
107,0.4414329828483661,0.739939706116625,0.0184207921772006,0.3384319887603272,0.3574804429591111,0.0362157852837298,0.0109222991107439,0.0187664611756564,0.341833584230143,0.3905763009147691,9.134120781371808e-05,1.0,0.5733614279738942,0.3572442998146483,0.2254442081869488,0.9499363299656994,0.0,0.3804104262072978,0.0167130619062157,0.024338748829441,0.8546378052492146,0.0144410045370474,0.0178706998964048,0.0912074114891395,0.0239506741958061,0.0052359735152472,0.0348085885731456,0.4880048599895392,0.0,COc1cc(C=O)ccc1O,2,1.648116028,COc1cc(C=O)ccc1O
8179,0.5760735903410377,0.940964273823038,0.0335834042637423,0.030300977113044,0.3953588278260999,0.044657423348931,0.1359827979452117,0.0392607560947196,0.3456586294568404,0.4818316817402991,0.0282712311306783,1.0,0.7188461172809439,0.361543170678436,0.1631704188541039,0.8447949017758484,0.0210233908998943,0.5121039297038552,0.0334800021551336,0.0581993234944781,0.8568967097853641,0.0,0.0429006834404771,,0.0190096627068851,0.0,0.1745503856142908,0.4876534066302417,0.1697988909210452,CNC(=O)ON=C(C)C(C)S(C)(=O)=O,1,2.6860075560000003,CNC(=O)ON=C(C)C(C)S(C)(=O)=O
10888,0.5749325650030614,0.7116953948999262,0.0048932084958134,0.2977173181561017,0.5297905030580076,0.0,0.0095160024361934,0.0129608185172126,0.3524254171439275,0.2679231603481661,0.2391796207001083,1.0,0.3904885386282578,0.3585962177667771,0.1002270637242695,0.9567173446107464,0.0,0.5129411223748472,0.0044395754386595,0.0558190873700357,0.7137402920442485,0.0,0.006656806193845,0.0444333017608609,,0.0,0.0175881282660124,0.5353707602547509,0.0417673386254306,CCCC=C(C=NCCCCCCCCCCCCCCCCCCCCC)CC,3,1.89711218,CCCC=C(C=NCCCCCCCCCCCCCCCCCCCCC)CC
8231,0.5741126303696305,0.9363676910885252,0.0164571745283952,0.2687767993193189,0.4706676271604147,0.0235816948864559,0.0660274122759998,0.0431133043273856,0.3490743375143714,0.3848167789844329,0.0492224791221697,1.0,0.5928890972041577,0.357460308247911,0.1619061424819772,0.9509035459170564,0.0055595223406923,0.3934645979892471,0.0149314847075303,0.0792362395844009,0.8556818993183422,0.0125062767852494,0.0318859110186829,0.0872686456386746,0.011514283189158,0.0060459814369954,0.2040017865578291,0.4880086101419338,0.1216077198389053,CCN(CC)CCNC(=O)C(C)(C)Oc1ccc(Cl)cc1,1,3.0182024110000003,CCN(CC)CCNC(=O)C(C)(C)Oc1ccc(Cl)cc1
8917,0.4397715635213599,0.7114332986734179,0.00365407074566,0.0549712261991502,0.3388082184791351,0.0111922302880862,0.1359259805676036,6.257541731269304e-05,0.3530590544036404,0.3411643686182657,9.134120781371808e-05,1.0,0.7659588980118214,0.3574632362709161,0.3371240839220044,0.8715545090174969,0.0068030884860891,0.4288804893259437,0.008196691869758,0.0,0.8535047701263948,0.0063445084526332,0.0244490581740742,0.0392661070671372,,0.0069812980203296,0.2040529894724854,0.4882764381676691,0.0,ClP(Cl)Oc1ccccc1,2,2.456854091,ClP(Cl)Oc1ccccc1
5938,0.4426035011991251,0.7500967487358083,0.0208238484530572,0.2995910440166208,0.534285013557977,0.0471633897729119,0.0111774422262793,0.0254887345313112,0.3488873103858664,0.4367387225369554,0.1531672077302894,1.0,0.4738208323528173,0.3570628341723617,0.138553853480435,0.9490914831679674,0.0118500928581839,0.4137637082077889,0.0188933388408972,0.0,0.8568420203957718,0.0084593446035109,0.0251322457420183,0.1949953781617534,0.0575264994862477,0.0060459814369954,0.0348578726382161,0.4878635238563684,0.0,CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC,3,1.621774471,CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC
2690,0.4417298841735433,0.7363994598231505,0.0171697777073972,0.2924796006661829,0.3211559023684959,0.0354438884111308,0.0082719020711684,0.0179253753257801,0.3485172824080728,0.4224667014733039,0.0193148488112453,1.0,0.5930690893729846,0.3596596043131531,0.2287010080165092,0.9614876713164016,0.0175394403258936,0.3859013061345178,0.0155780248199565,0.0265811120099755,0.8559963833666521,0.0179449798006093,0.0181352976926073,0.0379734386122595,0.0345428495674741,0.0042751544730274,0.0348201630983445,0.4879647928548062,0.0,CC1OC=CC(=O)C1=O,2,1.883795762,CC1OC=CC(=O)C1=O
13203,0.5759318922870558,0.9378244421431,0.0459708228587264,0.2504540622861623,0.5121754600376421,0.0839271056995019,0.0096658388396242,0.0716818992485025,0.3488903297384608,0.4360696043964097,0.0656604808865529,1.0,0.5997076049234406,0.3585627433098888,0.1774111040558774,0.9563960936245478,0.0465091815972563,0.2235119342101081,0.041709021030513,0.1027408933430987,0.9951920753414938,0.0744129104564117,0.050428893723641,0.2198382461365578,0.1040940492167672,0.0665450174858056,0.0348683614617141,0.4876793897553885,0.0560949751569468,C/C=C1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC1=O)C23,0,3.884,CC=C1CC(C)C(O)(CO)C(=O)OCC2=CC[N+]3([O-])CCC(OC1=O)C23
10277,0.576070401324775,0.935204561111248,0.0200676973020051,0.1174209872863756,0.3666440966162777,0.0238309007783555,0.135664323365211,0.0307513310513331,0.3490066119396454,0.4817385915073697,0.0275291355380874,1.0,0.6783024263358232,0.36121336533907,0.1533696660907154,0.849008011140212,0.006048062309157,0.5437350694802375,0.0272947684129235,0.0515989230469024,0.8568348973077053,0.0,0.0309379726547401,0.0043029156886417,,0.0,0.1745026055876034,0.4876759348314636,0.1981957514610666,CNC(=O)O/N=C/C(C)(C)SC,0,5.580395749,CNC(=O)ON=CC(C)(C)SC
10246,0.5761575195952309,0.7140787173898403,0.02182149290366,0.3284352011591034,0.4365542108382749,0.0244962839219488,0.011321421352499,0.0209140110238597,0.3473605064470859,0.4172057623558076,0.0097486974477096,1.0,0.6148411707230262,0.3569406021086928,0.2390567806421414,0.948550011429496,0.0059250464290919,0.4739637326771852,0.0197984949982938,0.1094322021023306,0.8556562174595572,0.0155408083777263,0.0251528403765286,0.1320033068426837,0.011514283189158,0.0119698092429866,0.034838586931131,0.4879527985177533,0.1537547260242434,O=C(O)C=Cc1ccc(Cn2ccnc2)cc1,2,1.7389019680000002,O=C(O)C=Cc1ccc(Cn2ccnc2)cc1
3329,0.442271228354455,0.9354242428921448,0.0104119242265286,0.261346797808085,0.3863064117931285,0.0235816948864559,0.0089279769201662,0.0117588753081838,0.3491287358792947,0.3919685038637945,0.0761617270627306,1.0,0.4835546276133731,0.3591276260046437,0.1379731622325373,0.9592446276445392,0.0,0.4126901264256044,0.0094466694204486,0.0280895348853616,0.856608477159856,0.0261477517557235,0.0124020349505879,0.0267339716560422,,0.023495623486851,0.0348392999846612,0.4879543786185503,0.0,CCC=CCCC1(C)CCC(=O)O1,3,1.385637251,CCC=CCCC1(C)CCC(=O)O1
8440,0.9960893995595972,0.7503243118616183,0.0138126249529879,0.2952983134373731,0.3743422313030148,0.0335868985169236,0.0660252151717893,0.0152490119257662,0.3473067630164009,0.444244771804096,0.0095726427341491,1.0,0.8794784482470173,0.359175763127198,0.2801246947703599,0.9595443838377434,0.0172330720604633,0.474438654459881,0.0125321025125267,0.0579415382563476,0.9956189436167652,0.0321238108385329,0.0362912091218605,0.0277427029091172,0.0575264994862477,0.0130523411896423,0.2040017837221425,0.4132241388359923,0.213581812275854,Cn1cc(C(=O)Cl)c(C(F)F)n1,2,1.849580824,Cn1cc(C(=O)Cl)c(C(F)F)n1
4804,0.5751575782255383,0.7107099404485007,0.0015360557414042,0.29807128673432,0.4767639962165734,0.0112994889368166,0.0093135981572345,6.257541731269304e-05,0.3527070535431188,0.4350717872275487,0.1526079886690136,1.0,0.4075660742955316,0.3586914181682659,0.1145291789030875,0.9573336762726248,0.0,0.6095070538217553,0.0013936531312296,0.0811672995092941,0.5753071048938431,0.0063445084526332,0.0073072179405696,,,0.0069812980203296,0.0176102418456649,0.5353173887172952,0.0625203678582633,CCCCCCCCCCCCCCCC[n+]1ccccc1,1,3.1826172,CCCCCCCCCCCCCCCC[n+]1ccccc1
3361,0.574988553767805,0.7799809257666246,0.0395336408084087,0.303748641780698,0.5662146064504913,0.0,0.013603635433633,0.0101390340728975,0.3488527680686882,0.4551324409910087,9.134120781371808e-05,1.0,0.5696616984298363,0.3553056371577201,0.32830723172474,0.940450242810998,0.0,0.5068026270296373,0.0358686086815969,0.14138053525646,0.8562110907371498,0.0851562298790093,0.0381531146062272,0.5095056861543298,0.4770757422742283,0.0313635287044141,0.0348346095590084,0.4879712083579705,0.0780859206265249,O=c1c2ccccc2c(=O)c2c1ccc1[nH]c3c(ccc4c(=O)c5ccccc5c(=O)c43)[nH]c12,2,2.1017765230000003,O=c1c2ccccc2c(=O)c2c1ccc1[nH]c3c(ccc4c(=O)c5ccccc5c(=O)c43)[nH]c12
2432,0.5742303142680625,0.7615549249239487,0.0129456244185355,0.3129806246918062,0.5331234571149689,0.0243535917590549,0.0123124742159715,0.0377214998493679,0.3524378887777469,0.3493916027729216,0.0197823962175663,1.0,0.5016830256335548,0.35636024419626,0.1995755376042434,0.9457001611281076,0.0,0.3813984417148057,0.0117454787090749,0.0286317194552897,0.8536001275080003,0.0261458908480025,0.0192090195097537,0.4037845309217319,0.1143105916217704,0.0190732608943206,0.0347568650899874,0.4882141596429602,0.0429096201703276,CC/C(=C(/c1ccc(OCCN(C)C)cc1)c1cccc(O)c1)c1ccccc1,2,1.93508497,CCC(=C(c1ccc(OCCN(C)C)cc1)c1cccc(O)c1)c1ccccc1
767,0.1785789697925608,0.4913623220961189,0.0,0.2257402940160595,0.1572283478293697,0.0,0.2092170215693208,0.0108387911922089,0.352017521867157,0.2130987990409028,9.134120781371808e-05,1.0,0.5845240895729156,0.3641149350724896,0.2836050976267958,0.9807736488889156,0.0,0.7562469107117269,0.0,0.0466356948925825,0.2993330084017941,0.0,0.0110001057902603,,,0.0,0.5909052746958912,0.7967134704256156,0.0,BrCCBr,1,3.213141101,BrCCBr
2275,0.5770390846319773,0.937860630511197,0.0252736594152695,0.021242908163037,0.4533809258252417,0.0338258967561584,0.1429066446905557,0.0191940286226314,0.32535914462103,0.4863910263894576,0.0205244918101572,0.866799563299591,0.7403506492295694,0.3572286300965335,0.2273556608134165,0.8269892648948792,0.006668792743928,0.5208658859325422,0.0379806397155223,0.0759908761528482,0.8545758123288756,0.0051802694592421,0.0453727899527278,0.0811340319540888,0.0145070877644708,0.0069812980203296,0.1748346636422665,0.4877695779934524,0.123777118583327,CCOP(=S)(OCC)O/N=C(\C#N)c1ccccc1,1,2.997537822,CCOP(=S)(OCC)ON=C(C#N)c1ccccc1
5137,0.4402576438871639,0.7402830399337306,0.00730814149132,0.3381446841195074,0.3875411587317853,0.023439002723562,0.0111810858798651,0.014436951364793,0.3523434122779761,0.3817158381289207,0.0103079165089854,1.0,0.5055086404785324,0.3570524363807943,0.1794735031880835,0.9490413555807584,0.0,0.3761469315213476,0.0066306280418814,0.0,0.8538059797443099,0.0126890169052664,0.0125935819073217,0.0991158672616313,0.0239506741958061,0.0052359735152472,0.0347676469234592,0.4881693287305219,0.0,C/C=C/c1ccc(OC)c(OC)c1,2,1.853,CC=Cc1ccc(OC)c(OC)c1
7749,0.4422904269002456,0.7457587122255338,0.0184207921772006,0.2880833019157156,0.4334431905415514,0.0362157852837298,0.0109381442850002,0.0174293772923597,0.3491322097128334,0.4308583262193048,0.0484803835295788,1.0,0.516701471719629,0.3572517087950385,0.1792456544170171,0.9499944220275364,0.0059250464290919,0.4164941994678202,0.0167130619062157,0.0280895348853616,0.8565534639056495,0.0115556796277628,0.0183374632808492,0.122612762544202,0.0456588129002588,0.0060459814369954,0.0348409263001727,0.4879419944148947,0.0,CC/C=C\CC(C)OC(=O)c1ccccc1O,2,2.068733025,CCC=CCC(C)OC(=O)c1ccccc1O
12006,0.5734189734861708,0.7286698772070136,0.0414259981393139,0.2787526880059979,0.434203856482349,0.0471633897729119,0.0109858161676723,0.0257393021674887,0.3468281064868616,0.4654490980298469,0.0088237253238037,1.0,0.6564691863544585,0.3572169089106011,0.1965246985807882,0.9499001061431044,0.0120961246183141,0.4293476404201408,0.0375855318690396,0.0,0.8568358157136409,0.0051802694592421,0.0355682069354745,0.1216257475443372,0.0282041185673433,0.0069812980203296,0.0348579469679753,0.4878625821141051,0.1247852751312931,NC(=O)OCC(COC(N)=O)c1ccccc1,3,1.501958886,NC(=O)OCC(COC(N)=O)c1ccccc1
674,0.5769652165527301,0.5012734680289649,0.0094182386824758,0.341257230566787,0.1572283478293697,0.0,0.0054142387916277,6.257541731269304e-05,0.3252070566024868,0.2910546446638539,0.0197823962175663,1.0,0.5267123638910837,0.3621022915315883,0.1475265894118581,0.97463461187852,0.0,0.5002158112208741,0.0085451051525655,0.0280895348853616,0.7230241635040406,0.0,0.0055000528951301,,,0.0,0.0177823351225837,0.5348788702835229,0.2588207073773828,CCC#N,0,3.149929325,CCC#N
11770,0.57426664279181,0.9412081996354036,0.0449731784081236,0.0315766077644733,0.553311312521995,0.0562704109817062,0.1359128767322417,0.0405510343422356,0.3467706433941515,0.436181317131205,0.0730771909611269,1.0,0.6820251787353597,0.3572472386010807,0.2124083488281014,0.8463983053184266,0.0159353717681372,0.3763738017314101,0.0438138682854115,0.0770361061018757,0.8559852743442509,0.028852626782999,0.0628628261619819,0.2648822970286213,0.0748434989037875,0.0334963092247097,0.2040017937651229,0.487920801648109,0.1137848613110845,COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,3,1.69369495,COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1
1966,0.5749345022686041,0.7460143509589539,0.0233140006730141,0.3351395614251361,0.4559003954407656,0.0362157852837298,0.0111598243744692,0.0247284037155184,0.3473529106885936,0.4284217203199508,9.134120781371808e-05,1.0,0.5910517285854273,0.357227290762816,0.246426421491785,0.9499887956950678,0.0059250464290919,0.3759672540665909,0.0211526373448752,0.051526116744187,0.8556736084132466,0.0197704806794818,0.0245110540178431,0.1792032768367883,0.0556857392195269,0.012091962873991,0.0348406444295778,0.4879375965587388,0.0676195965616999,COc1ccccc1C=Nc1ccccc1C(=O)O,2,2.230913623,COc1ccccc1C=Nc1ccccc1C(=O)O
5776,0.4435942640676098,0.7383315052736547,0.0562639798887547,0.2689205694254848,0.6448355915884262,0.1412047849929479,0.0084384306550602,0.0982446007739502,0.3488822541615402,0.4146778968465742,0.3414988065816004,1.0,0.51307472253926,0.3607746930801614,0.1427421323120883,0.9671628307167404,0.0234961131287967,0.4117172369490977,0.0510479337655573,0.1123581395414466,0.8577516081144472,0.071578070039502,0.0773707745492612,0.6034375327609472,0.4010161245703151,0.0760890239061981,0.0349176820629648,0.4878635211329821,0.0,CCC1CC2CCC(O2)C(C)C(=O)OC(CC)CC2CCC(O2)C(C)C(=O)OC(CC)CC2CCC(O2)C(C)C(=O)OC(CC)CC2CCC(O2)C(C)C(=O)O1,2,2.501359466,CCC1CC2CCC(O2)C(C)C(=O)OC(CC)CC2CCC(O2)C(C)C(=O)OC(CC)CC2CCC(O2)C(C)C(=O)OC(CC)CC2CCC(O2)C(C)C(=O)O1
12719,0.5749666424740105,0.936504951206142,0.0231714800372137,0.2657109241665512,0.541038276853191,0.0237243870493498,0.0118560034819872,0.017779391578312,0.3488882282718745,0.4075226965617059,0.0773713700616424,1.0,0.5304087635502232,0.3567947101936294,0.2077619939732491,0.947845716741872,0.0058740282821991,0.543140435286806,0.02102332932239,0.0,0.8558292021441002,0.0886645263728251,0.025642452192241,0.2774082047671073,0.2173516807098043,0.0404843233805017,0.0348149409022012,0.4879708749219649,0.0859660670663269,CC(C)(C)c1ccc(C2=NC(=O)C3=C(c4ccc(C(C)(C)C)cc4)NC(=O)C23)cc1,2,2.163135786,CC(C)(C)c1ccc(C2=NC(=O)C3=C(c4ccc(C(C)(C)C)cc4)NC(=O)C23)cc1
7983,0.5764659196161277,0.7301899362078328,0.0565648567865555,0.1189944670419076,0.5752886055533247,0.0948251913296231,0.1357401954934721,0.0934516578853335,0.348881890787666,0.4969483255943083,0.0205244918101572,1.0,0.769775344087481,0.3574503139962213,0.2229773947908326,0.8489324365521306,0.0241922492366283,0.4607604021305091,0.0876708392449847,0.1233274117512597,0.8577955086726464,0.0103605389184842,0.1159483674221165,0.0932846261542356,0.0560419084208137,0.0060459814369954,0.1745293646790696,0.4875996960768379,0.202066325569504,CS/C(C)=N/OC(=O)N(C)SN(C)C(=O)Oc1ccc(OC(=O)N(C)SN(C)C(=O)O/N=C(\C)SC)cc1,1,3.128,CSC(C)=NOC(=O)N(C)SN(C)C(=O)Oc1ccc(OC(=O)N(C)SN(C)C(=O)ON=C(C)SC)cc1
8903,0.4414212656132368,0.7125515023220453,0.0104119242265286,0.3130459159731978,0.3860669731147855,0.0235816948864559,0.0109590017099163,0.0130959591914805,0.3473364469709905,0.3313071448881784,0.0292568759261472,1.0,0.5055086404785324,0.3572356257376802,0.1794735031880835,0.9499595138856116,0.0,0.375085846360028,0.0094466694204486,0.0280895348853616,0.8556507020509365,0.0103605389184842,0.0119095427584023,0.1119373269827673,0.011514283189158,0.0060459814369954,0.034806937559675,0.4880095152596645,0.0,COc1ccc(CCC(C)=O)cc1,3,1.455033745,COc1ccc(CCC(C)=O)cc1
6351,0.5749613022916253,0.9363809688567812,0.011651061976682,0.2679505354836595,0.4126839806741763,0.0118621935246749,0.0115158201400696,0.0062086952830543,0.3413532381991557,0.3588174422955439,0.0389142321660431,1.0,0.5260410593248196,0.3567880793625336,0.196098122866894,0.9478111573497596,0.005497857406268,0.5548565467062774,0.0105709308381674,0.0,0.8556954112321596,0.0078926759647591,0.0120159874650757,0.0872682500205117,0.0239506741958061,0.0060459814369954,0.0348054573006243,0.4880189985807979,0.0797984300804273,C=C(C)c1cccc(C(C)(C)N=C=O)c1,2,1.812415195,C=C(C)c1cccc(C(C)(C)N=C=O)c1
3372,0.442289256178521,0.7427484205654733,0.0184207921772006,0.3302465937182884,0.4150083225668366,0.0362157852837298,0.0123740845621798,0.0179377671254238,0.3473633644121346,0.458275110515923,9.134120781371808e-05,1.0,0.5471564197897221,0.3559656023868543,0.250943916183824,0.9437693110545856,0.0059250464290919,0.3934632824216146,0.0167130619062157,0.0,0.8556748406370184,0.0230495558237507,0.0179612645069347,0.1609798427396158,0.0305022958324329,0.0112819549522427,0.0348408807946444,0.4879370292284324,0.0,O=C(O)COc1ccc2ccccc2c1,2,2.527649231,O=C(O)COc1ccc2ccccc2c1
1325,0.5741375444938337,0.937861536453993,0.0199370533858548,0.029993860976691,0.3863509860374865,0.02248664393561,0.1357377357836668,0.0143113477691795,0.3513662127092365,0.4604501485955516,9.134120781371808e-05,0.8672146537728523,0.6910231247515535,0.3574632362573747,0.1807070005555996,0.8700538894830242,0.0076134091631542,0.4492564390339731,0.0216123992026005,0.0,0.8542967600093315,0.0063445084526332,0.0321071933039764,0.0392661070671372,,0.0069812980203296,0.1650808232835399,0.4881488451445313,0.1783701656849073,CNP(=O)(NC)Oc1ccccc1,1,3.070967424,CNP(=O)(NC)Oc1ccccc1
10359,0.573609289562383,0.9352115642413172,0.0188285595518517,0.118454705462193,0.5052235621147085,0.0353011962482369,0.135645451953826,0.0178249165942156,0.3491028431747258,0.4654851949120302,0.04548751908293,1.0,0.6975035584851011,0.3572206600930475,0.264005500247563,0.8493367313438177,0.006048062309157,0.3877965858914751,0.0261705069952048,0.07384483473302,0.8566439064610828,0.0676633934854057,0.0444663514451711,0.179458818050744,0.0727283741500893,0.0346413337904183,0.2040106146203705,0.4879386499480861,0.050128063013542,CC1(C)Cc2cccc(OC(=O)NCSc3ccc(Cl)c(Cl)c3)c2O1,0,4.202282292,CC1(C)Cc2cccc(OC(=O)NCSc3ccc(Cl)c(Cl)c3)c2O1
11288,0.5818422259422726,0.7462096517336583,0.0444585205566222,0.3330514766641081,0.3873855475169429,0.0243615874488421,0.0107020477215953,0.0100163783928855,0.3468508862472576,0.4827220694987026,9.134120781371808e-05,1.0,0.7617073490265274,0.3573989069789461,0.2700683585998888,0.9509274700335753,0.015418832912041,0.5245678999724295,0.0403369192363642,0.0265388823119662,0.9953569706033318,0.0128886858791925,0.041926854406664,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.0349774947571466,0.4852275402264103,0.2786174258468695,Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],1,2.807898035,Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
8221,0.4422690207190731,0.7078245273831183,0.0104119242265286,0.3161532219223339,0.3138858754230305,0.0235816948864559,0.0082112101901896,0.0127756549743119,0.3417706141205886,0.3900550250183457,0.0292568759261472,1.0,0.511553798562162,0.3596989732989971,0.1359822208111756,0.962018198627846,0.0,0.4148534395931929,0.0094466694204486,0.0280895348853616,0.8565172983386135,0.0,0.0122074092251449,0.0277427029091172,,0.0,0.0348392537181944,0.4879544110524465,0.0,C=CCOC(=O)CCC,1,2.738573915,C=CCOC(=O)CCC
7541,0.5749793919589912,0.7394959446241917,0.0154080642926423,0.1184463120861495,0.4019438846188632,0.0109284999221816,0.135645260691371,0.0101390340728975,0.3548293623964045,0.3458939123136004,0.0262129916839381,1.0,0.6754587963910964,0.3591610376716334,0.2488123892107839,0.8493596806657054,0.0,0.3665959871139241,0.0230671144555593,0.0542193706370654,0.8551864080718438,0.0188507852378826,0.0267512032283144,0.0766567890882857,0.0190096627068851,0.0096735702991928,0.1745016955110369,0.4880129653785162,0.1792933392517736,Cc1nccnc1SCc1ccco1,2,2.314436069,Cc1nccnc1SCc1ccco1
3943,0.5877884423745654,0.7298664253756666,0.0213860131831588,0.2944895738360021,0.385658301451532,0.0118621935246749,0.0097549640334251,0.0171798908734268,0.3491307996912025,0.3764358048388809,0.0294397524574623,1.0,0.6118244193791298,0.3582593676633376,0.1753117845128124,0.955129800370482,0.0,0.5381224625619674,0.0194033871518111,0.1049897054392709,0.8556465991113021,0.0051802694592421,0.0254750352793686,0.0580784370537536,0.0190096627068851,0.0054076901935295,0.0348051351839443,0.488020722200675,0.2839130373195693,CC(C)NNC(=O)c1ccncc1,1,2.6911008780000003,CC(C)NNC(=O)c1ccncc1
9604,0.5751576132210088,0.7289408058593768,0.0051901264870642,0.2846431262126402,0.4564806905218977,0.0230189902985977,0.0109699453372543,0.0062329837249247,0.3526108811413737,0.4490307820224609,0.0576701923631538,1.0,0.4948520900586279,0.357248041006564,0.1746909985113027,0.9500484964027616,0.0,0.5083616345005911,0.0047089671521703,0.0530777646239325,0.8534778095593487,0.0115247779118753,0.0140579886580853,0.14222146705484,0.0239506741958061,0.0139625960406593,0.0347526217383997,0.4882403313091384,0.0729365130954237,CCC(C)OC(C[n+]1ccccc1)c1ccccc1,1,3.0109255010000004,CCC(C)OC(C[n+]1ccccc1)c1ccccc1
10601,0.573258017919761,0.9595679899735468,0.0822819137354262,0.2416916717889834,0.5978959102275554,0.1231106243194493,0.0131273708334294,0.0672103444661916,0.347156920152601,0.4437610205105884,0.1021658801906494,1.0,0.596585395962007,0.3556553012363596,0.2206969551154853,0.9421993782270752,0.0798289789599574,0.3757876715684229,0.0746538316481384,0.1505586053192645,0.856052540159317,0.1242949485579589,0.06526451645808,0.2719116054529838,0.5096231181722704,0.0479660777969874,0.0348568709637098,0.4879709898348551,0.0260267921397103,COc1cc(O)c2c(O)c3c(c4c2c1C1(C4)C(C)=CCCC1(C)C)C(O)C1(O)CC(O)=C(C(N)=O)C(=O)C1(O)C3=O,1,3.666,COc1cc(O)c2c(O)c3c(c4c2c1C1(C4)C(C)=CCCC1(C)C)C(O)C1(O)CC(O)=C(C(N)=O)C(=O)C1(O)C3=O
3259,0.5736084346875014,0.940985525943151,0.0410538609236129,0.0309085294705707,0.4714824525467546,0.0579568968897981,0.1359830933014518,0.0488668851953658,0.3456460972352376,0.3954847942685766,0.0323735807857987,1.0,0.7672934135065544,0.3572418073421181,0.2372777876992,0.8447495526263024,0.0390417579627407,0.5183399014159986,0.0402578976670677,0.0273674705566632,0.8557213106840317,0.0078926759647591,0.0535195846341738,0.1347426296868709,0.0744656605843202,0.0060459814369954,0.2040149934134683,0.487929414581979,0.0590153880223101,CS(=O)(=O)c1ccc(C(O)C(CO)NC(=O)C(Cl)Cl)cc1,3,1.67666557,CS(=O)(=O)c1ccc(C(O)C(CO)NC(=O)C(Cl)Cl)cc1
11443,0.3448990871003825,0.9347464148574588,0.0,0.0210251381161523,0.2082782778593159,0.0,0.6410038946889165,0.0061311122012259,0.3523515223384208,0.4017709692862109,0.0097520248188984,1.0,0.7058237977752084,0.3674346874747253,0.4431384683308199,0.4904610592488102,0.0059586816922515,0.7236284692026682,0.0,0.0,0.1461119569952314,0.0,0.0228430957525257,,,0.0,0.2040575552331172,0.8021285076243958,0.0,C[Si](Cl)(Cl)Cl,2,2.271493102,C[Si](Cl)(Cl)Cl
1124,0.5751321422527058,0.7543370435284292,0.0154041053860923,0.1126602995385885,0.3617688768985178,0.0,0.135873568883228,0.0051008047451051,0.3544999953886273,0.3611978917578626,0.0103079165089854,1.0,0.6298631160117154,0.3571675026653341,0.2541048579461193,0.845014196924167,0.0,0.5618980277561948,0.0241195380830085,0.0,0.7167610818788618,0.0413273724860053,0.0192859408265403,0.0676609755660857,0.0512502846513989,0.0298940592784753,0.1745125488826264,0.5353845168725421,0.215182270508455,Cc1cccc2sc(N)nc12,1,2.516490422,Cc1cccc2sc(N)nc12
12284,0.5958586948708173,0.762762380582848,0.0224034521665116,0.3024989417808637,0.5462393084852218,0.0353011962482369,0.0114258432402236,0.0541426333027481,0.349152008058697,0.4208667784578471,0.0576803150518898,1.0,0.5655044668377285,0.3568968145836178,0.1883606001756414,0.9484517642607396,0.0,0.4014767395791541,0.0203265027567751,0.0286317194552897,0.8565448596295574,0.058083183169142,0.0413168623128708,0.2849039444437907,0.0703176894610858,0.0405244229949856,0.0348413991220279,0.4879392148945023,0.1333954565726784,CCCCOC(=O)c1ccc(-n2nc(OCCN3CCCCC3)c3ccccc32)cc1,2,2.080771777,CCCCOC(=O)c1ccc(-n2nc(OCCN3CCCCC3)c3ccccc32)cc1
5834,0.5732448525294,0.9398470771980764,0.0318256497555375,0.0319699528488755,0.269394874682415,0.0320905086442613,0.1359161952525445,0.0256057771927727,0.3457795248936998,0.4288692029165715,9.134120781371808e-05,1.0,0.7486528021960762,0.3640169782067985,0.1498233845089747,0.8462622073625611,0.0100431069485116,0.5587800737980931,0.0318852032111491,0.0286317194552897,0.8550221902605722,0.0,0.0290921118147548,,,0.0,0.1745516848860491,0.4879635540393064,0.1506896176002463,NCCS(=O)(=O)O,3,1.305877079,NCCS(=O)(=O)O
12918,0.5742355797248047,0.93636900168234,0.0944872226291098,0.2525721794209693,0.6700474569674302,0.2042325448164237,0.0104555336498066,0.1892533973548897,0.341706520464324,0.4046035990262057,0.2823040686097741,1.0,0.5542986909785378,0.3578733019792491,0.1452696220402496,0.9530818217367396,0.1387856199928388,0.4129214281915028,0.0857276270181928,0.1960545483101349,0.8569887012435162,0.0522618619842911,0.1135371682186483,0.4623193409535223,0.5468914002139019,0.0174463933650688,0.0349313497006996,0.4878839338854427,0.0198034296581405,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)C(O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/C1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,3,2.169556882,CCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(OC3CC(C)(O)C(O)C(C)O3)C(N(C)C)C2O)C(CC=O)CC(C)C(=O)C=CC(C)=CC1COC1OC(C)C(O)C(OC)C1OC
7635,0.5886740945783486,0.9400723529746394,0.0419723272432154,0.0303381966466928,0.4559235009740298,0.0439358162171781,0.1359637328417541,0.0492491335963258,0.3465274431711116,0.5108665731077898,0.0192231771562905,1.0,0.758791114947709,0.3591258997290828,0.2200005022720058,0.8451481940130564,0.0146511233549454,0.4416396093637068,0.0410912160341947,0.0,0.995201590817936,0.0405770736688005,0.0576991728765466,0.080567689840707,0.011975337097903,0.0323121527226548,0.1745494768612506,0.4852834656879438,0.2060307064627821,CC1CS(=O)(=O)CCN1/N=C/c1ccc([N+](=O)[O-])o1,2,1.850876068,CC1CS(=O)(=O)CCN1N=Cc1ccc([N+](=O)[O-])o1
4485,0.5769771636385268,0.936863720792667,0.0107009244046794,0.2591063566611521,0.524338224287368,0.0,0.0126127295703195,0.0248638098914518,0.3253963560994737,0.3372267947061061,0.0781134656542333,1.0,0.452377661273224,0.3558354026570405,0.1712275871868995,0.9431490699094096,0.0053748415262029,0.5032844124756914,0.0097088773549325,0.0858951583658691,0.723102801693908,0.0208601163312768,0.013112480497474,0.2420011945711991,0.0325968779617122,0.0112819549522427,0.0177829905497652,0.5348755558257149,0.0881493204971405,CCC(C#N)(CCN(CC=C(C)C)CC=C(C)C)c1cccc2ccccc12,2,2.670445323,CCC(C#N)(CCN(CC=C(C)C)CC=C(C)C)c1cccc2ccccc12
12675,0.4402173868033909,0.9376366425000876,0.011662938696332,0.020229711012752,0.2946231170265869,0.0232990496116654,0.1429366485124555,0.0179170328092186,0.3503790058383729,0.3467368680104169,0.0205244918101572,0.8929642831933365,0.6697800034627912,0.363746714641035,0.1470460897063677,0.8265673127500645,0.0064435405345243,0.5364049322909079,0.025631723568183,0.0269568595487852,0.8531466033403511,0.0,0.0245738805228799,,,0.0,0.1748346567743653,0.4882757008141508,0.0,CCOP(O)(=S)CC,2,2.409851439,CCOP(O)(=S)CC
1160,0.5815758232475889,0.9378625236525646,0.0280409350937271,0.0212428862483735,0.4234196637640808,0.0457574845886798,0.1429065920924815,0.0194138528525794,0.3473038132012618,0.468961374230447,9.134120781371808e-05,0.8729156900990084,0.8000862509374963,0.3574391950580958,0.2467268082936984,0.8269886140260657,0.0115556003608853,0.4478633679083102,0.0404913704854438,0.166937166278242,0.9952012967058278,0.0094099417609976,0.0501911105905553,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.1748346620750022,0.4852853730185222,0.0787691271371276,COP(=S)(OC)Oc1ccc([N+](=O)[O-])cc1,0,4.216184053,COP(=S)(OC)Oc1ccc([N+](=O)[O-])cc1
4445,0.581576512886745,0.7391676125781992,0.0379025713098042,0.3221280891715429,0.47153471609658,0.0593441834973329,0.0112665897135694,0.0374647383769423,0.34685047588728,0.4345933233201997,0.0103079165089854,1.0,0.6354122935721346,0.3569994147737343,0.219568368521311,0.9488479944586448,0.0165522196606517,0.417796938254819,0.0343887502020437,0.0841814017893836,0.9952017273794131,0.0094099417609976,0.0423395172153995,0.1512209059855765,0.0596824975372054,0.0060459814369954,0.0349643521435663,0.4852842476176052,0.0600776476204356,COCCOC(=O)C(=Cc1cccc([N+](=O)[O-])c1)C(C)=O,3,1.59221378,COCCOC(=O)C(=Cc1cccc([N+](=O)[O-])c1)C(C)=O
13185,0.4422957423982201,0.7078518428631697,0.0140659949721886,0.3109094360407185,0.3652811890157224,0.0353011962482369,0.0082383854479873,0.0261332512556642,0.3417158302827229,0.4125562182275256,0.0292568759261472,1.0,0.519415416755141,0.3596653569556006,0.1326722642386584,0.9617404807946764,0.0059250464290919,0.416965382512137,0.0127619834413893,0.0554846156929014,0.8565347374758159,0.0,0.0188200259112836,0.0235671419415102,,0.0,0.0348413344663589,0.4879393288766024,0.0,C=CC(=O)OCCOCCCC,3,1.445,C=CC(=O)OCCOCCCC
2984,0.4402944312005985,0.5115861931690726,0.0109622122369801,0.3215211878430621,0.3490461679268912,0.035158504085343,0.007498835579787,0.0267777679800171,0.3415588702710313,0.3343132842995228,9.134120781371808e-05,1.0,0.5305693726656868,0.3604081594958578,0.1372206048099055,0.9653837341472634,0.0,0.3758222172458211,0.0099459420628221,0.0,0.8536530915007412,0.0,0.0193807779834413,,,0.0,0.0347725364188673,0.4881885427803801,0.0,C=COCCOCCOC=C,2,1.6410899419999998,C=COCCOCCOC=C
586,0.9956564183722124,0.7662849475581041,0.0254280567707199,0.3165318166400684,0.4856028396194625,0.0353586364180732,0.0116918870527699,0.0204925944073868,0.3472766464583027,0.4565784449037179,0.0199652727488814,1.0,0.6754237286278574,0.356549967346315,0.2574563570804938,0.9466663088687972,0.0170876751577291,0.4453418085081561,0.0230707063450728,0.1335241979536312,0.9951933511307548,0.0375027511229341,0.0379614303827631,0.2059900135819526,0.1284971402685741,0.0134545740838205,0.0608287831918615,0.4132595327553369,0.1256249464980388,CCn1cc(C(=O)O)c(=O)c2cc(F)c(-n3cccc3)cc21,3,1.60247816,CCn1cc(C(=O)O)c(=O)c2cc(F)c(-n3cccc3)cc21
6189,0.4422728285763331,0.9352009307928582,0.0104119242265286,0.2654488124828367,0.4108269737860125,0.0235816948864559,0.0109584836268172,0.0117588753081838,0.3473186972326318,0.3918517418028555,0.0579548632381597,1.0,0.4877013888392812,0.3572456906612491,0.1640727619075107,0.950042428622521,0.0,0.4116602858533947,0.0094466694204486,0.0302896683678868,0.8566084407287498,0.0063445084526332,0.0119829306372688,0.0609455571472031,0.0029014175528941,0.0069812980203296,0.034839328544967,0.4879543316688288,0.0,CC(=O)OC(C)(C)CCc1ccccc1,2,1.628725911,CC(=O)OC(C)(C)CCc1ccccc1
12844,0.5958750116063551,0.7485312636575332,0.0253647142659197,0.2891082054948741,0.4374123744609166,0.0126340903972739,0.0660855892802144,0.0151116332820453,0.3543467844651476,0.3847791751271533,0.0192231771562905,1.0,0.7201274810823138,0.3572352065544837,0.2605009963942715,0.9497422098506856,0.0,0.5138354970767656,0.0230132361128571,0.0265388823119662,0.7350480806357225,0.0413479736299303,0.0372713295635449,0.124025381601543,0.072990632758612,0.0153010694896774,0.2040106038581471,0.4883118708675577,0.2186127994492871,CC(c1ccc(Cl)c(Cl)c1)n1nc(N)cc1O,2,2.241938286,CC(c1ccc(Cl)c(Cl)c1)n1nc(N)cc1O
3332,0.5739511247281992,0.7692577625755435,0.0548348146242007,0.3158525971756726,0.6362585450952977,0.0711731611480495,0.0126461600316878,0.0353903178560561,0.3488887838621162,0.4133326342419853,9.134120781371808e-05,1.0,0.5742902623948226,0.3565774603419138,0.3035461069383118,0.9467347317264132,0.0346882254477453,0.5313404537930962,0.0497512616511915,0.1460324929766462,0.8565431644774979,0.0821252045317308,0.0566266401398144,0.0,0.6137013314320021,0.0419252601867635,0.0348541507941873,0.487970878053158,0.0763384633056989,O=C(Nc1ccc(Nc2ccc(NC(=O)c3ccccc3)c3c2C(=O)c2ccccc2C3=O)c2c1C(=O)c1ccccc1C2=O)c1ccccc1,3,1.824522989,O=C(Nc1ccc(Nc2ccc(NC(=O)c3ccccc3)c3c2C(=O)c2ccccc2C3=O)c2c1C(=O)c1ccccc1C2=O)c1ccccc1
3668,0.5754066398789035,0.9417744167076826,0.0670480413309843,0.0320240709496851,0.632812501099761,0.1075918622110418,0.1360001458204595,0.0630289510178886,0.3449565390292777,0.4641036038244002,0.0615103368535179,1.0,0.6538088850907616,0.356374442730801,0.2421882824394431,0.8461020077959825,0.0301293208455348,0.4770457872219775,0.069862251037158,0.1596453451593406,0.855662202375024,0.0424979114162727,0.0865046688502346,0.6195232815687446,0.1374869808671054,0.0302299071849775,0.1745704944660819,0.4878236837962262,0.0542461638145876,CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)O)c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1,2,2.330940521,CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)O)c3)C=C2)c2ccc(S(=O)(=O)O)cc2)cc1
11863,0.5741981606657618,0.7446762417429793,0.0484926463310833,0.117969482562999,0.5182647132228266,0.0741180564755516,0.1356642496842891,0.1002624190778854,0.3490719557222644,0.36838941395235,0.1198344012486004,1.0,0.6147584604940018,0.3607750986016766,0.1403546144047343,0.8490453170738953,0.041686283312946,0.5178537179482399,0.0530845351196996,0.0286317194552897,0.8556578689900062,0.0439718113324198,0.0560538582640245,0.1035039379139988,0.2101600550229656,0.0415062550541217,0.174502612235566,0.487995589819006,0.0962176584838413,CCCC1CC(C(=O)NC(C(C)O)C2OC(SC)C(O)C(O)C2O)N(C)C1,3,1.7967301130000002,CCCC1CC(C(=O)NC(C(C)O)C2OC(SC)C(O)C(O)C2O)N(C)C1
4951,0.5760526122013003,0.7490680468820662,0.0226132742136621,0.3230466818471094,0.4897861175622866,0.0472699035019176,0.0113434550888597,0.0262450897050827,0.3490302043368428,0.451009880622732,0.0200569444038362,1.0,0.581815413990993,0.3570379038279478,0.2149797744718968,0.9490453272802104,0.0059250464290919,0.3851397033976931,0.0205168729009895,0.024338748829441,0.8565719264725319,0.021916218546247,0.0315321571564998,0.1985956992077483,0.0794975898013985,0.012091962873991,0.0348461169024828,0.4876994535759706,0.0534918426124118,CO/N=C(/C(=O)OC)c1ccccc1COc1ccccc1C,2,1.797063853,CON=C(C(=O)OC)c1ccccc1COc1ccccc1C
714,0.6027326792027543,0.942201173064959,0.1422910192204913,0.0320192532374572,0.648509524115588,0.1536302153715932,0.1360416886327201,0.0628337268504819,0.3449565422070784,0.4799703146237238,0.0289861846259054,1.0,0.7740190235885803,0.3559364795561116,0.2981500565521073,0.8461005578108739,0.0823133738498469,0.5367773186658832,0.1411397065426266,0.0968887118842248,0.8559891893409848,0.0738656171575317,0.1472778241425425,0.5028233234772703,0.3236077444856279,0.0290148953023551,0.1745798989443631,0.4878236837960895,0.1320754400075428,Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccc(-c4ccc(N=Nc5c(S(=O)(=O)O)cc6cc(S(=O)(=O)O)cc(N)c6c5O)cc4)cc3)c(O)c12,3,1.984270362,Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccc(-c4ccc(N=Nc5c(S(=O)(=O)O)cc6cc(S(=O)(=O)O)cc(N)c6c5O)cc4)cc3)c(O)c12
6702,0.5737695289898539,0.7703612504573635,0.0390585720224074,0.2753082908318998,0.5716226109075077,0.0489925678438977,0.0119199685499735,0.0353111840061304,0.3489042776389638,0.4149497156851864,0.1167534800811477,1.0,0.5324531021928368,0.3565758300911941,0.1655854402364048,0.9466711947819688,0.011480731229205,0.5338994855773076,0.0354375819399795,0.1070253057093176,0.8558273365715287,0.0419855857890302,0.0375489512521902,0.4217165758252107,0.3224996981054945,0.0124698367138032,0.0348197195232555,0.4879715014438701,0.071587597519551,CCCCC(CC)CNc1ccc(NCC(CC)CCCC)c2c1C(=O)c1c(O)ccc(O)c1C2=O,2,2.25483025,CCCCC(CC)CNc1ccc(NCC(CC)CCCC)c2c1C(=O)c1c(O)ccc(O)c1C2=O
2856,0.588291055921464,0.7550801932105028,0.0244224945070171,0.2898683258516836,0.5086358121936653,0.0118621935246749,0.0113550222606186,0.0401797980395455,0.3491366581428012,0.4010052656688548,0.0192231771562905,1.0,0.6000204747517385,0.3568875021727831,0.2462137159411744,0.9484515533648128,0.0,0.501476279896603,0.0221583664086492,0.0543952754805582,0.8556578860166063,0.0751386148951524,0.0409946200425144,0.2088097470166468,0.1121246691134627,0.0372517950460673,0.034805176641005,0.4880205237373349,0.2641697855054636,CC1C(=Nc2ncnc3ccccc23)C(=O)N(C)N1c1ccccc1,1,2.953298617,CC1C(=Nc2ncnc3ccccc23)C(=O)N(C)N1c1ccccc1
4516,0.5755050321585562,0.7320899157017678,0.0096557730754765,0.2289948263530051,0.4842670714335918,0.0,0.2091795709417152,0.0120693226691733,0.3548175455613757,0.3243089889015706,0.0563790003980231,1.0,0.5290631373245671,0.3572593332933486,0.2170676844046316,0.9501417278669564,0.0,0.5302763965855358,0.0087606185233742,0.0687867436191807,0.7167042896462404,0.0240310546971247,0.0196665596046889,0.248891044391988,0.0463244140048003,0.0352416337297921,0.590896543462193,0.5353028754781375,0.1182016809751972,Brc1ccc(N/C(=N/C2CCCCC2)c2ccccc2)cc1,2,2.008958894,Brc1ccc(NC(=NC2CCCCC2)c2ccccc2)cc1
4797,0.573247103044755,0.7120847565690451,0.0139551455887883,0.3563488473867671,0.3204701572930655,0.011719501361781,0.0106888792587642,0.0072497633910528,0.3526843357688706,0.3400591287497672,9.134120781371808e-05,1.0,0.581879454895872,0.357434061652446,0.1846760655607588,0.9509758735859332,0.0,0.3751221306386101,0.0126614105350119,0.024880933399369,0.8535868961374146,0.0125062767852494,0.0120794555789596,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.0347571589943286,0.4882212716203332,0.1218419076396165,COc1ccc(N)cc1,2,1.969878117,COc1ccc(N)cc1
918,0.4397637038458317,0.938054842011877,0.024026603852016,0.2647261105161567,0.6510998642835478,0.0379022711918217,0.0130641118173238,0.0155489118706482,0.3524262523997929,0.3601642424980831,0.2910045927985579,1.0,0.4317970950401121,0.3562200592950988,0.151770457972855,0.9450209481683643,0.0,0.5462609512217033,0.0217991774573013,0.0,0.712626947549635,0.0563396039361794,0.017744365728829,0.4785703966644983,0.4609634757169776,0.0170043227915498,0.0347542086270326,0.4882607460842708,0.0,Cc1c(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(C)c(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(C)c1Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,2,2.713330908,Cc1c(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(C)c(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(C)c1Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
7840,0.996089606241396,0.9663667740411428,0.0,0.227574997114222,0.3553408670616852,0.0217247049922487,0.0666646881256676,0.0137172072375662,0.3524333037061453,0.4576599606263872,0.0200229791620778,1.0,0.5593394369276623,0.3626734239652796,0.5542809313870507,0.9750695294380164,0.0134074501875744,0.6762299571381767,0.0,0.0,0.995905527374635,0.0,0.0443882883372943,,,0.0,0.2040545346043767,0.4132242857977978,0.0,FC(F)(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl,2,2.465,FC(F)(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
9848,0.4422528797509237,0.7299703142979816,0.0147667214315406,0.3173337735782635,0.3345486504632187,0.0244962839219488,0.0094459261358215,0.0112589689847476,0.347333039830487,0.4149843285370302,0.0489479309358998,1.0,0.499055807033069,0.3586066604094686,0.1308306214778949,0.9566111438510412,0.0059250464290919,0.5853843880775127,0.013397747885275,0.0243809785274503,0.8556584501588929,0.0,0.0112591992271959,0.0508803414741729,0.0145070877644708,0.0,0.034838542915234,0.487953040838421,0.0,CCCC=C(CC)C(=O)O,3,1.4000770569999998,CCCC=C(CC)C(=O)O
6798,0.5751760645007054,0.7572010465834144,0.0153486806943922,0.2904686263868344,0.4350537862701314,0.0355504021401366,0.0112091665978352,0.0265788392909215,0.3489958361797007,0.4238121572594681,0.039656327758634,1.0,0.5687860323881437,0.3569951899564083,0.1637635427414873,0.9488616271180976,0.0059970441622643,0.4077224069226228,0.0139257556437563,0.0,0.8565434016433731,0.0154168328399009,0.0253258520057285,0.0690766102400288,0.0688376228619024,0.0052359735152472,0.0348435645640163,0.4877028256343119,0.0796978991776886,COC(=O)C(C)N(OC)c1c(C)cccc1C,2,2.622479477,COC(=O)C(C)N(OC)c1c(C)cccc1C
10788,0.5777761340490775,0.7116115454648008,0.0216195886696094,0.383422340196424,0.2933363230902311,0.023439002723562,0.0008387843583362,0.0205869795205505,0.3252496836010745,0.4608097226385788,9.134120781371808e-05,1.0,0.7179401516282651,0.3656435003184917,0.1905730330071548,0.9944340309291894,0.0,0.4130004872104387,0.0196153086331064,0.0,0.8544669917750664,0.0,0.0243459494092161,0.0064543735329626,,0.0,0.034788316518023,0.4881810789646972,0.2828877630524234,COC(=NC#N)OC,2,1.88120961,COC(=NC#N)OC
4683,0.5747185106772326,0.760912264952756,0.0350838298461964,0.3138488437408169,0.4662390075208825,0.0597974801701858,0.0117022989279267,0.0361974658432795,0.347245575681151,0.4603016962277736,0.0197823962175663,1.0,0.6235918679814608,0.3566202328148513,0.2175394589139725,0.9469828881901886,0.0184079887108688,0.3751476407838827,0.031831324868447,0.0726071999280606,0.8566108907077231,0.0460184871886733,0.0367296711788178,0.161822667676769,0.104054559611827,0.024701211686894,0.034861192113844,0.4878618212991368,0.0639170740292258,COc1ccc2[nH]c(C)c(CC(=O)OCC(=O)O)c2c1,2,1.840852289,COc1ccc2[nH]c(C)c(CC(=O)OCC(=O)O)c2c1
13324,0.5760511313596866,0.7581903844393499,0.0233140006730141,0.1172620380624496,0.4884930402184655,0.0364649911756295,0.1356453056728092,0.0346460959001394,0.3491001270291378,0.3695234364545186,0.0763857252661736,1.0,0.6256204584412507,0.3583144637306957,0.1751640233837801,0.8493697886816903,0.0,0.4670076759143343,0.030240117813976,0.1033614372166921,0.8556666811718304,0.0160413042753415,0.0372173433321507,0.1702746340780994,0.0925901242724322,0.0078539602728708,0.2040017892296093,0.4877251748251662,0.0547654133332586,CCSC(C)CC1CC(=O)C(/C(CC)=N\OC/C=C/Cl)=C(O)C1,2,2.423,CCSC(C)CC1CC(=O)C(C(CC)=NOCC=CCl)=C(O)C1
1094,0.5737712528562702,0.7669314686642638,0.0230408361210633,0.3160826080126879,0.5537731195358313,0.0237243870493498,0.0121075364512241,0.011754967018168,0.3489042018887089,0.3930911742437991,0.0205244918101572,1.0,0.5343740276179356,0.3565868616378442,0.2600065481387414,0.9467639852601332,0.0,0.5315034425531229,0.0209047969684452,0.0984393644576202,0.8558268102652802,0.0608948863771221,0.0258985867535298,0.4843284638824475,0.2696534711416961,0.0260732949470431,0.0348148483507004,0.4879715014724396,0.081542341667034,Cc1ccc(Nc2ccc(Nc3ccc(C)cc3)c3c2C(=O)c2ccccc2C3=O)cc1,3,1.852831311,Cc1ccc(Nc2ccc(Nc3ccc(C)cc3)c3c2C(=O)c2ccccc2C3=O)cc1
345,0.4413980546749887,0.7369374160124593,0.0067578534808685,0.2895483257397113,0.3566592993364288,0.0118621935246749,0.0109710843187854,0.0059087712177403,0.349070388263712,0.3282800220973437,0.0205244918101572,1.0,0.4710602384416982,0.3572301005728853,0.1856911349071873,0.949933027305212,0.0,0.5276005622577644,0.0061313553995079,0.0502281502322774,0.8556432340598191,0.0051802694592421,0.0057962011751844,0.0759714242132235,0.0345428495674741,0.0069812980203296,0.0348050379561973,0.4880211992096802,0.0,CC(C)C(=O)c1ccccc1,2,1.863580809,CC(C)C(=O)c1ccccc1
4838,0.9965241130787136,0.9361544432972768,0.010574239395079,0.1188454159846032,0.5402207215850314,0.045221147885647,0.1356458563688503,0.0615059546573789,0.3524257792463554,0.4645102123280914,0.0331269072643577,1.0,0.6453256973604065,0.3565758249786567,0.2164245611123541,0.8492474688921668,0.0116527067245972,0.5379228455073182,0.018681417359602,0.2146234187681729,0.9966182488614757,0.0445434035933519,0.044265741156046,0.2960261478644457,0.1055262482315027,0.0304951043910097,0.1745017045598419,0.4131882624122319,0.0921306963469587,OCCN1CCN(CCC=C2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,2,2.739840284,OCCN1CCN(CCC=C2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
8039,0.6024036747636974,0.7399748635360265,0.0303885666778835,0.3383916267023047,0.4253779646950463,0.0,0.0109046265713053,6.257541731269304e-05,0.3545260380770188,0.3505055409615571,9.134120781371808e-05,1.0,0.564578426954179,0.3573938505291997,0.2302925118773596,0.9509121196411412,0.0,0.5340475262840805,0.0275713439054614,0.024880933399369,0.7400947371639975,0.0225375006214616,0.0252840310107449,0.1270071127842815,0.0316580526978606,0.0122172715355769,0.0191538444934936,0.5251143169601966,0.2974530843761011,Nc1ccc(N=Nc2ccccc2)c(N)c1,2,2.204644097,Nc1ccc(N=Nc2ccccc2)c(N)c1
13148,0.4430920066220745,0.9405389214394156,0.0270314139234743,0.0306206844479311,0.3956925430392221,0.0416530451411508,0.1360108145128036,0.0287123728037943,0.3462879677903177,0.4046352310418464,0.0394734512273189,1.0,0.6391669325069643,0.3607654779423076,0.1646243881789558,0.8446601882820274,0.0195286314759763,0.5167022323587278,0.0305454284226216,0.0473178283975037,0.8553251401979614,0.0,0.0372242336712919,,,0.0,0.1745588595605844,0.4878888282545812,0.0,CCCS(=O)(=O)/C=C/S(=O)(=O)CCC,1,3.08,CCCS(=O)(=O)C=CS(=O)(=O)CCC
13047,0.5747587188809791,0.9377495288386892,0.0143945842158395,0.2623876701731694,0.5060520849179172,0.0126340903972739,0.0111215194743264,0.034047371704228,0.3545334586625924,0.3314663984557627,0.0939922483573407,1.0,0.500640070247919,0.3571796967679149,0.1672880170864931,0.9497178405493268,0.0055595223406923,0.5357983597531757,0.013060110271008,0.0799728572640617,0.7152689039523543,0.025165482069133,0.0200174343570561,0.1962623260145262,0.0209228410947199,0.0238604314330613,0.0347354063714388,0.4883120624782786,0.1056720639863867,C[C@H]1CCC[C@@H](C)N1CCCC(O)(c1ccccc1)c1ccccn1,1,3.129878537,CC1CCCC(C)N1CCCC(O)(c1ccccc1)c1ccccn1
6565,0.5815891070308885,0.7533082463230862,0.0300124705556325,0.3295597661433714,0.4853795098414603,0.024042987249096,0.0113956227710524,0.0305251959663848,0.3472866534397493,0.4280903353173812,9.134120781371808e-05,1.0,0.6447513836930402,0.356990044792623,0.2605595058564737,0.948887296347917,0.0048868076169572,0.5122265369876151,0.0272301144016809,0.1325871152206295,0.9952015116689172,0.0183605899122299,0.0379336884538824,0.2297816313586598,0.0936448175713002,0.0122172715355769,0.0349598420337377,0.4852871773186806,0.1768542328900716,CN1C(=O)CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc21,2,2.483488771,CN1C(=O)CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc21
12643,0.5736082410345194,0.7361540594963316,0.0342960074427443,0.263303937706713,0.4629219802414243,0.0489925678438977,0.0662860687514044,0.0398797924694886,0.3472386127500425,0.3929343723868401,0.0353664452324475,1.0,0.699378400578737,0.3570452018746053,0.2305446974249654,0.949030215398708,0.0292774422247526,0.5263559400023675,0.0311165388552647,0.024338748829441,0.8558183313578678,0.0084593446035109,0.0408924499812141,0.156077539975793,0.0919798303544311,0.0060459814369954,0.2040149877722548,0.4879711805117318,0.0619657490964633,CC(=O)c1ccc(C(O)C(CO)NC(=O)C(Cl)Cl)cc1,2,2.465176721,CC(=O)c1ccc(C(O)C(CO)NC(=O)C(Cl)Cl)cc1
3472,0.4394285212491993,0.7438830853392446,0.008008867950672,0.2922957487335955,0.3403729217590939,0.0126340903972739,0.0661211487991475,0.0052246875684245,0.3543192997032316,0.3718291532451616,9.134120781371808e-05,1.0,0.6920215566217425,0.3574521694887022,0.4036451763570979,0.9505621785960888,0.0,0.6342639557491403,0.0072663924857671,0.0265388823119662,0.71220642739353,0.0195360195360195,0.0231979861636149,0.0730229006955013,0.0479013483916122,0.0045344860777466,0.204019376381367,0.4883122404358071,0.0,Oc1cc(Cl)c(Cl)cc1Cl,2,2.085134219,Oc1cc(Cl)c(Cl)cc1Cl
44,0.5959634427980756,0.7513983519214215,0.0121578020150834,0.1191897597651387,0.4775684275339354,0.0,0.135664273484784,0.0213116139416443,0.3526524239017843,0.3544834525167074,0.0077001108769722,1.0,0.6891052613927111,0.3572581466753022,0.3134026944102706,0.8490502411391715,0.0,0.5197649123448465,0.0201181731649934,0.0682843501770841,0.7360004147108314,0.0526338785605342,0.0393373113596521,0.2004675766923007,0.0603441599765827,0.0229196207957074,0.2040105832351121,0.5276059009042204,0.1909279994170667,CSc1nc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1,2,2.640167693,CSc1nc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1
8665,0.5736065301178541,0.7078277674013985,0.0115204180605316,0.2988166108214412,0.3941070026346147,0.0118621935246749,0.0071155740927962,0.0126500513786984,0.3491625578361522,0.3295259789728526,0.0948361382936225,1.0,0.4811875979655272,0.3610038229226452,0.1128944328485956,0.9684111938409012,0.0,0.5493747581178334,0.0104523984842226,0.0567212543406513,0.8556415581672332,0.0,0.0124546811307653,0.0429300878425595,,0.0,0.0348051287746726,0.4880208366209675,0.0888313381281517,O=C1CCCCCCCCCCCN1,2,1.909747994,O=C1CCCCCCCCCCCN1
12205,0.5747608892591873,0.7439521940673697,0.0285120449731784,0.3360405108013923,0.3614837019612165,0.0109284999221816,0.0107313729014205,0.0051008047451051,0.349057448429504,0.5026314668429102,9.134120781371808e-05,1.0,0.6951391725263387,0.3573625209857563,0.2572865960417026,0.9506741143861012,0.0057133850297982,0.4264523525571426,0.0258687882760726,0.024880933399369,0.8580253131565019,0.0383171819804594,0.0251653414585484,0.0832281087273516,0.0406773778846502,0.0139159482636618,0.0348837759740586,0.4877817127888798,0.2152903298464812,Nc1ccc2oc(=O)[nH]c2c1,2,2.176487734,Nc1ccc2oc(=O)[nH]c2c1
11533,0.1067469657816839,0.4845009853482704,0.0,0.2777885007790221,0.0971598494714073,0.0,0.1362986192474101,0.0044236792183675,0.3282328367966144,0.2829013367758497,9.134120781371808e-05,1.0,0.3578440242395344,0.3673129691158645,0.6901870518824245,0.8385624474290984,0.0,0.6273256950243652,0.0230527468975054,0.0188733327644262,0.5720834939242625,0.0,0.0106560359696318,,,0.0,0.1745399867477452,0.8009467883975949,0.0,S=C=S,2,1.510758374,S=C=S
10922,0.4421893125538507,0.93901534546136,0.0140659949721886,0.0296145648461309,0.4655794014634173,0.0336788742236962,0.2091795737693537,0.0072497633910528,0.3514809255249544,0.4838382212390359,9.134120781371808e-05,0.8401472234266756,0.7680235172494642,0.3574567093985791,0.3252559660819638,0.8681878050994435,0.0075394442534882,0.4521890131041027,0.0162856270541118,0.077209580867788,0.8547014055366005,0.022591772574995,0.0440148959157576,0.1263840933286803,0.0562755487149115,0.0115157840980762,0.5908965434071798,0.4881231279779865,0.0,COP(=O)(Oc1cc(Cl)c(Br)cc1Cl)c1ccccc1,1,3.525817565,COP(=O)(Oc1cc(Cl)c(Br)cc1Cl)c1ccccc1
10442,0.4395851994969062,0.9363302475301748,0.016017735901344,0.2541396581238602,0.2960039896622891,0.0252681807945478,0.0077758733034849,0.0232360061678245,0.3524488726047733,0.2750036784875863,0.0397479994135888,1.0,0.4834678753255075,0.3601929645451349,0.0910319000786499,0.9643760400956386,0.0060587090966886,0.6820906300881933,0.0145327849715342,0.0236892679203112,0.7113762082953153,0.0,0.0111428090552669,0.0064543735329626,,0.0,0.034744542137244,0.4882608670347151,0.0,CC(O)C(C)(C)CO,3,1.037,CC(O)C(C)(C)CO
12213,0.5772177395059048,0.7558172441937777,0.04002058631406,0.3286385890680589,0.5688678032540484,0.0237243870493498,0.0115974834094169,0.021997009427669,0.3251926948295303,0.4023995971219035,0.0097486974477096,1.0,0.5899228346238552,0.3570423194396991,0.3028674093487275,0.9490529836745856,0.0,0.5083475885073974,0.0363104110917547,0.1288621708351727,0.8558532764664923,0.0809749437980512,0.0452891047046293,0.500173494737853,0.1565238720770155,0.0390294940380073,0.034815105179161,0.4879716171930639,0.1791959205023184,N#Cc1ccc(N(c2ccc(C#N)cc2)c2ccc3c(c2)C(=O)N(Cc2cccnc2)C3=O)cc1,2,2.114398407,N#Cc1ccc(N(c2ccc(C#N)cc2)c2ccc3c(c2)C(=O)N(Cc2cccnc2)C3=O)cc1
12663,0.9978892782096164,0.967301771849744,0.016017735901344,0.2418110954281286,0.4928830731311598,0.1556164107480402,0.0096829026740615,0.0466849477704361,0.3524195741575234,0.525188070887957,0.0727667281925735,1.0,0.703391557233719,0.3584247228956857,0.2443341981506469,0.9557762661131892,0.0535770327114764,0.6385625998006226,0.0145327849715342,0.0280895348853616,0.9979947026992,0.0,0.0783827252351987,0.0258174941318504,,0.0,0.0609572540083491,0.4130333810619924,0.0,CC(=CC(O)(C(F)(F)F)C(F)(F)F)CC(O)(C(F)(F)F)C(F)(F)F,0,4.333724848,CC(=CC(O)(C(F)(F)F)C(F)(F)F)CC(O)(C(F)(F)F)C(F)(F)F
3785,0.4401782942190362,0.7642662661263965,0.00730814149132,0.288494849021966,0.4687048768376929,0.023439002723562,0.0662541013923072,6.257541731269304e-05,0.3542850154874858,0.4264459858001527,9.134120781371808e-05,1.0,0.6301908417243794,0.3574161034597241,0.502881415552461,0.9502820511844084,0.0,0.41673669524299,0.0066306280418814,0.0530777646239325,0.8542431548263321,0.0477523548868239,0.0490875761947508,0.0973105020424879,0.2329932800961804,0.0101212033117441,0.204045775575171,0.4881858677548455,0.0,Clc1cc2c(c(Cl)c1Cl)Oc1cc(Cl)c(Cl)c(Cl)c1O2,0,5.512844426,Clc1cc2c(c(Cl)c1Cl)Oc1cc(Cl)c(Cl)c(Cl)c1O2
1197,0.5753068918464865,0.7688518468383618,0.0227637126625625,0.2802131500382594,0.5161669191700183,0.0244962839219488,0.0121576504508397,0.0534006190228811,0.3491125225785906,0.3566194707869564,0.0470873972207573,1.0,0.5602922070899998,0.3562641620360947,0.1826778742547701,0.9452692775267107,0.0,0.441722481283815,0.0206533647025017,0.160702491776455,0.8556445823577292,0.0716459255341965,0.0326323684696837,0.3065756687350552,0.1792861979274097,0.0369728446196941,0.0348064361294097,0.4880121664583865,0.1521416542597508,CCC(CO)NC(=O)C1C=C2c3cccc4c3c(cn4C)CC2N(C)C1,2,2.22612835,CCC(CO)NC(=O)C1C=C2c3cccc4c3c(cn4C)CC2N(C)C1
3913,0.5741870568617087,0.7611157114645428,0.0446287535382727,0.1172488541864644,0.4997654053309267,0.0482206709712987,0.1356451979914281,0.0516182279716554,0.3472254806307061,0.4413039154982521,0.0550170130725935,1.0,0.6875079379080924,0.3580407472869056,0.2164700086939346,0.8493890271429266,0.0296458977429559,0.5283060822955065,0.0495788509545446,0.0251673370741379,0.8560077724489051,0.0932516254912574,0.0500809732610823,0.1421516801942001,0.1715436885241941,0.087515610409396,0.1745016996390819,0.4879009124746065,0.157447377659165,CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)C3=CCC=CC3)C2SC1,3,1.5432943890000002,CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)C3=CCC=CC3)C2SC1
5912,0.1282679892918483,0.7258469686400721,0.0,0.2613678181881239,0.3432561118085586,0.0,0.0083156455217774,6.257541731269304e-05,0.6545585622082747,0.2170569295033871,0.0758871788764607,1.0,0.3664131959534312,0.3598142343393928,0.1116925379565271,0.9626053847420568,0.0,0.6891989460051585,0.0,0.0,0.4431077159119845,0.0207210778369684,0.0,0.1109708116364688,0.0145070877644708,0.036275888621973,0.0020566839240437,0.7899242553060386,0.0,C1CCC2CCCCC2C1,2,1.51981323,C1CCC2CCCCC2C1
11864,0.5736089361069203,0.7198791478422722,0.0188285595518517,0.2830922731999873,0.4255368209089003,0.0353011962482369,0.0112036208365242,0.0256873434428821,0.3491316844060406,0.4605365187609581,0.0295314241124171,1.0,0.5933521528380961,0.3570100316436634,0.1901770173772107,0.9488592156395544,0.0,0.3845055813898722,0.017083026526104,0.0,0.8565714426769508,0.0286992689540778,0.0258594562627315,0.1248062837476302,0.0411856102553821,0.015351097603533,0.0348414944116271,0.4879388957516078,0.0776490105175061,Cc1cc(C)cc(OCC2CNC(=O)O2)c1,2,2.455593354,Cc1cc(C)cc(OCC2CNC(=O)O2)c1
600,0.4422724849228632,0.7482560183918194,0.0104119242265286,0.2289917038626621,0.4504160250059077,0.0235816948864559,0.2091795449323307,0.0060968568336358,0.3491466832545874,0.3994011613962794,0.0182982050323845,1.0,0.5673826467874029,0.356969447607428,0.2895457014924553,0.9485079905827948,0.0,0.4437379654929978,0.0094466694204486,0.0697952116226481,0.8566111908403854,0.0334559270315268,0.0185981570838581,0.2415283531653768,0.0980736670750325,0.0167517576133235,0.590896542954329,0.4879543061704863,0.0,O=C1CC(c2ccccc2)c2cc(Br)ccc2O1,2,2.042174145,O=C1CC(c2ccccc2)c2cc(Br)ccc2O1
8162,0.4396372720134489,0.7518559107995875,0.016017735901344,0.2979160380772946,0.3404179848404487,0.0252681807945478,0.066027190030003,0.0103867997195363,0.3542929411393412,0.3878218412757384,0.0103079165089854,1.0,0.6460458091367091,0.3571984105354615,0.2484463169345839,0.9495956845112636,0.0,0.6253825265336252,0.0145327849715342,0.0485116829857878,0.7126568767829654,0.0195360195360195,0.0173970071086091,0.0659836393778577,0.0512502846513989,0.0045344860777466,0.2040017823180813,0.4882579967293854,0.0,Cc1cc(Cl)cc(O)c1O,2,2.050424671,Cc1cc(Cl)cc(O)c1O
12752,0.5777894079236823,0.7323535517004874,0.0246996179655179,0.3156288784839144,0.4563281403131433,0.0238247070121791,0.0109241573425789,0.040276945114632,0.3524658694710767,0.3730927665441119,0.029998971518738,1.0,0.6014728920776732,0.3572478898039867,0.1799695934514433,0.950039210752489,0.0,0.4690996091665545,0.0224097986745927,0.0810600031700924,0.8572658511373676,0.0294249659922714,0.0333250223773846,0.1252664365419109,0.0366313342828796,0.0114090009733905,0.0348567637514662,0.4869003040477947,0.2048163416565156,CCN(CC)CCc1nc(-c2cccc(O)c2)no1,2,1.873112915,CCN(CC)CCc1nc(-c2cccc(O)c2)no1
5232,0.4422704366167589,0.707893670096082,0.0104119242265286,0.3807452557168797,0.2924617834393019,0.0235816948864559,0.0086897279375831,0.0060968568336358,0.3417761730251653,0.4156178823774341,0.0103079165089854,1.0,0.5477532620785761,0.3592634662610468,0.1784766648146679,0.9598092049239216,0.0,0.4415928617569639,0.0094466694204486,0.0265811120099755,0.856548394077385,0.0,0.0120570896884085,0.0243960032341917,,0.0,0.0348392724662219,0.4879544264891632,0.0,C=COC(=O)/C=C/C,3,1.237,C=COC(=O)C=CC
11184,0.574250707488934,0.7529403487565889,0.0275935786535758,0.2862805473954713,0.587691670376695,0.07045970033358,0.0660278223364588,0.0906812877822937,0.3491063566444273,0.439519489687046,0.0090066018551187,1.0,0.6007335168725315,0.3570340852114317,0.200433792931412,0.9489644442177264,0.0059250464290919,0.3766538523521313,0.0250354699089455,0.1651313979502701,0.8566097674870237,0.0393262113009904,0.0590029250537558,0.3352513800779803,0.0856095423237625,0.0284445321216637,0.2040017941015058,0.4879153753613121,0.0703514308841975,COc1cc(C(=O)OCCOCCN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc(OC)c1OC,2,2.403004541,COc1cc(C(=O)OCCOCCN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc(OC)c1OC
218,0.5752186095151999,0.7724222227968757,0.0079969912310219,0.2850445492154615,0.5011554315277781,0.0,0.0123681805284574,0.0416958356223821,0.3545334586625915,0.3565001960416678,0.0574868490532442,1.0,0.4883884173433666,0.356090896048037,0.1784464103126765,0.9443945144902284,0.0,0.4439118640544188,0.0072556168172266,0.2341536264955043,0.7172752687844345,0.0754084043934054,0.0215514189089142,0.2673926318029782,0.0618320090867664,0.0385548806216637,0.0176142415736461,0.5353055383366443,0.1690272679598622,CC1CN(CCCn2c3ccccc3c3ccccc32)CC(C)N1,2,2.549530461,CC1CN(CCCn2c3ccccc3c3ccccc32)CC(C)N1
4114,0.4428103816674347,0.9379667103410906,0.0177200657178487,0.0307410714738609,0.3621031376784277,0.0448711045117825,0.135730422825547,0.020098969839341,0.3516685946357409,0.5248100973268022,0.0197823962175663,0.8589327309945647,0.6472979524453579,0.3604899485157571,0.1709680421967112,0.8698223828427915,0.007764696462892,0.550303049753744,0.0196009410750525,0.0236892679203112,0.8550280286010989,0.0514503353334007,0.0336068988799481,,,0.0365019088063243,0.1650821865443947,0.4881071292672108,0.0,CCC12COP(=O)(OC1)OC2,0,4.762171723,CCC12COP(=O)(OC1)OC2
2320,0.442254598158543,0.9364300085507472,0.0147667214315406,0.2606747844509148,0.4781589551507372,0.0244962839219488,0.01131872627423,0.0112589689847476,0.3472651182504872,0.4169248280580027,0.0795976568394151,1.0,0.460981492267459,0.3571645937445188,0.1594635129772204,0.9496443484540652,0.0059250464290919,0.5782536977693697,0.013397747885275,0.0265811120099755,0.8556562344453678,0.0192038120407299,0.0112190262665191,0.1616242583151189,0.0327563072772874,0.0096190975643118,0.0348385992739823,0.487952873693075,0.0,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1,2,2.176730649,CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)O
12590,0.5766552462456229,0.7555088429371396,0.0407925730913121,0.2746170645773413,0.532552718947034,0.047020697610018,0.0112977273232085,0.0692773940455385,0.3490804872538878,0.4591349109682713,0.0292568759261472,1.0,0.6237157343060753,0.3568686658888139,0.1737152339676659,0.948304404788656,0.0,0.3763017851375478,0.0370108295468831,0.1668293161583936,0.8565757516310626,0.0372010745781501,0.0590392145590912,0.1999257450923634,0.1043335819534004,0.0213047689745722,0.0348441886913567,0.4879279090700248,0.2222800257055137,CCOC(=O)N(C)CC1CCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1,2,2.786281306,CCOC(=O)N(C)CC1CCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1
12623,0.5757158284199642,0.7287285871111275,0.0213503830242087,0.335545474430265,0.4439912834898387,0.0235816948864559,0.0106968742670603,0.0450011996896985,0.3490957133797971,0.3798499710228554,0.0103079165089854,1.0,0.6022024986435459,0.3574260785505627,0.1694656214671691,0.9510151515886236,0.0,0.4684947353123441,0.0193710601461898,0.1176482764404501,0.8556589724376129,0.0103605389184842,0.0318985559665516,0.1066482452271401,0.024323623532864,0.0060459814369954,0.0348074674626318,0.4880076529186254,0.2084135995744493,COCC(=O)Nc1ccc(N=C(C)N(C)C)cc1,2,1.725296112,COCC(=O)Nc1ccc(N=C(C)N(C)C)cc1
1282,0.5736076328074369,0.9398509248770592,0.0330449929729408,0.0319676154305223,0.5043080540381475,0.0439527021689362,0.1359164030655039,0.0315772568112891,0.3456976124029473,0.4306723989098627,0.1429506324291177,1.0,0.5448643364082643,0.3591371984406504,0.1242195870246112,0.8462608399763599,0.0157533065572569,0.5495082932196311,0.0329915051813006,0.0567212543406513,0.8557203370351848,0.0,0.0360909537189611,0.0382729157614603,,0.0,0.1745516939937825,0.4879044037886036,0.0474871452340004,CCCCCCCCC=CCCCCCCCC(=O)NCCS(=O)(=O)O,2,1.988561186,CCCCCCCCC=CCCCCCCCC(=O)NCCS(=O)(=O)O
7390,0.5742479831171619,0.7430804934549904,0.0185831073457511,0.2857695723755847,0.5336843628534714,0.0252681807945478,0.011564946557379,0.0533732723249453,0.3545116999157123,0.3408407775828283,0.0180135341573786,1.0,0.5316939699773001,0.3570351028631223,0.2014312121680502,0.9490256393164952,0.0060587090966886,0.5418283787290621,0.0168603293762683,0.1431585972764485,0.712531181864538,0.0313261603072446,0.0267130275347271,0.3283816413294464,0.0499838878849556,0.0308913440642467,0.0347446952609315,0.4882607851463699,0.0970062633862104,Oc1ccc(C(O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1,2,2.045335275,Oc1ccc(C(O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
7136,0.5742313180931624,0.7415316981057786,0.0085908272135236,0.2690769271435422,0.4033823645446622,0.023439002723562,0.1358647025396295,0.0311742791192246,0.3490700925643688,0.4552283862423318,9.134120781371808e-05,1.0,0.6675011963540384,0.3572494971172372,0.2314905230573854,0.845266244276763,0.0,0.4198538702236639,0.0193207736930011,0.0860024547050709,0.854164304186358,0.0265030687965787,0.025939684387544,0.1055685471015565,0.0426752498792811,0.0126407582727362,0.1745121562865746,0.4882032760979405,0.0887950456984626,CN(C)C(=S)c1ccc2c(c1)OCO2,1,3.423079883,CN(C)C(=S)c1ccc2c(c1)OCO2
10007,0.5755020925104841,0.7394958662150652,0.0096557730754765,0.1184677380498868,0.4019438846188632,0.0,0.1356451590574824,0.0177179472771652,0.3548292992822123,0.299273439094199,0.0199652727488814,1.0,0.5740753193163894,0.3570320572398341,0.202889897724309,0.8493949961172059,0.0,0.5397631269958982,0.0178480989924749,0.0537990565294276,0.7164351630556188,0.0188507852378826,0.0200546840120252,0.1000032332379584,0.0190096627068851,0.0209478233058452,0.1745016955383366,0.5353030175866326,0.1801589453919505,Cc1ccccc1CNC1=NCCS1,1,3.099684851,Cc1ccccc1CNC1=NCCS1
10045,0.4424966873857767,0.9590508504497418,0.0399453670896098,0.2378569634322948,0.535869955430866,0.0725742627303536,0.0112398483990989,0.046624697659551,0.3471830541863212,0.4040342892146928,0.0859107549575813,1.0,0.535417865281469,0.3572437649801154,0.1901990550628498,0.94999306892134,0.0352163808599633,0.4192393116241449,0.0362421651909986,0.0776682042085093,0.8566610020749482,0.1090681631694412,0.0356125730832539,0.2702514647467279,0.102174856478124,0.0676781138064153,0.0348560564081118,0.487897608167369,0.0,CC(=O)OCC(=O)C1(O)C(O)CC2C3CCC4=CC(=O)C=CC4(C)C3=CCC21C,2,2.163080482,CC(=O)OCC(=O)C1(O)C(O)CC2C3CCC4=CC(=O)C=CC4(C)C3=CCC21C
8797,0.442270733329382,0.7070435855204545,0.0104119242265286,0.2736553904972209,0.3705287691052126,0.0235816948864559,0.0076740201569344,0.0127756549743119,0.3473640949637226,0.3914367896597823,0.0671547947604707,1.0,0.4796836786201938,0.360364866482371,0.1236183824113024,0.9652930966504356,0.0,0.4099294712400403,0.0094466694204486,0.0302896683678868,0.856517179141874,0.0063445084526332,0.012091802733148,0.0678362621375203,0.0036267719411177,0.0222143542724669,0.034839285582475,0.4879543487462496,0.0,CC(=O)OCCC1CCCCC1,2,1.725942244,CC(=O)OCCC1CCCCC1
2273,0.5969369641267128,0.7522505994684525,0.0377165027019537,0.320908358993686,0.437348336371017,0.0356869005368541,0.0109051205445719,0.0160955651659334,0.3473407509715507,0.4692430405457713,0.0192231771562905,1.0,0.6817870499137922,0.3572734447024951,0.2343145785379789,0.9501843872334228,0.0117656009092977,0.5026104550227857,0.0342199313949102,0.0230609481372264,0.9951944921836984,0.0294445265671178,0.0380324439852366,0.1079794987652641,0.0326348087563877,0.015703687248626,0.034873545131998,0.4868653789280162,0.2194428702056539,NC(=O)Cc1c([O-])[o+]nn1Cc1ccccc1,2,1.719418815,NC(=O)Cc1c([O-])[o+]nn1Cc1ccccc1
9606,0.5736094226058344,0.7400202232721914,0.0292404837783804,0.2954234536014815,0.4623837153316629,0.0588828911346929,0.0106955402528142,0.0387207272170499,0.3488667513888724,0.4652644165877429,0.0295314241124171,1.0,0.6045823024573602,0.3574501497529387,0.1806478078235754,0.950962618883376,0.006048062309157,0.3858024290209373,0.0265296959465526,0.0311036371654511,0.8567233356776887,0.0103605389184842,0.0377119671194275,0.114140807896126,0.0447012572688559,0.0060459814369954,0.0348502296170839,0.4879063008141554,0.0620284541606184,COCC(=O)CNC(=O)Oc1ccccc1OC(C)C,1,3.604084043,COCC(=O)CNC(=O)Oc1ccccc1OC(C)C
248,0.5886694484409383,0.9409852069651892,0.0344583226112947,0.0322155700364566,0.4375537743394831,0.0439527021689362,0.1359166163779795,0.024919643742532,0.3457200193583004,0.4503934934657571,0.0270061070720892,1.0,0.7496831847036349,0.3574488352470311,0.2534532576071585,0.846193492508558,0.0100431069485116,0.5358314219054834,0.0342738097376124,0.0249872344322208,0.8557303841414702,0.033027056281936,0.0438650283699627,0.1067747865376517,0.0311069871115477,0.0207304826233181,0.1745516910824126,0.4879044413012602,0.1555923338483261,CC1=NN(c2cccc(S(=O)(=O)O)c2)C(=O)C1,2,1.965799409,CC1=NN(c2cccc(S(=O)(=O)O)c2)C(=O)C1
1300,0.5761780416169822,0.7407902345981464,0.0110691027138304,0.3361278801428615,0.4804820048135737,0.0,0.0114647180854453,0.0249552681890158,0.3544765181948857,0.3275235825246186,0.0409576424125007,1.0,0.4990186422076941,0.3569963095126683,0.1896033415350422,0.9488626194200268,0.0,0.502532544706638,0.010042923079686,0.0308318529378149,0.7161350828227363,0.0323859843376568,0.0204735613534548,0.1640728128924772,0.0474946208760884,0.0104719470304945,0.0176967841366859,0.5352478188368469,0.1751712618396232,Cc1ccc(N=CN(C)C=Nc2ccc(C)cc2C)c(C)c1,2,2.727118143,Cc1ccc(N=CN(C)C=Nc2ccc(C)cc2C)c(C)c1
12691,0.5744316448359028,0.9390912864358794,0.0506581682139392,0.2483216234354565,0.5116079675476993,0.0590255832975868,0.0105413185243556,0.0734299070891085,0.3471859891653557,0.463417336888703,0.0365861510445797,1.0,0.6675281293170626,0.3576578514171085,0.2008516548932453,0.9519482017731395,0.0233449944267163,0.4298610000634042,0.0459618182144716,0.134928899648406,0.8566867804904464,0.2428606691267003,0.0565600429580913,0.0889717536435695,0.2352921934011062,0.1741813316625279,0.0348533162727661,0.4878988138294312,0.1966608691309246,COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1CC1C2N1C,1,3.709518122,COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1CC1C2N1C
5592,0.4423052141120684,0.7080064402148786,0.0104119242265286,0.3061235019745848,0.3495909769276073,0.0235816948864559,0.0117311613709126,0.013284044807376,0.3490216272875048,0.4527116730602739,0.0482058353433089,1.0,0.5029106667852993,0.3563795692998606,0.148342058893563,0.9457517835374604,0.0059250464290919,0.416660651524101,0.0094466694204486,0.0539899968670796,0.8565206701704347,0.0,0.0118482262280602,0.0258710025613917,,0.0,0.0348406008685434,0.487950518353285,0.0,CCCCCC#CC(=O)OC,2,2.00341829,CCCCCC#CC(=O)OC
11579,0.4413914728067332,0.5053384601487221,0.0067578534808685,0.3102280295119227,0.2363822512865371,0.0118621935246749,0.0062963326501658,0.0064171610508044,0.3417796831515982,0.311676851965881,0.038731355634728,1.0,0.4669148854654289,0.3615690049886565,0.1070075998095087,0.971091914955674,0.0,0.5330652129908676,0.0061313553995079,0.0280895348853616,0.8546091124304109,0.0,0.0056290790778658,,,0.0,0.0348049393009071,0.488021295454395,0.0,CCCCC=O,3,1.156083412,CCCCC=O
7378,0.5742313337244791,0.7280978746744173,0.0012826857222035,0.3525696870791929,0.435993027848801,0.0,0.0115921729231124,0.0143113477691795,0.3530621008867057,0.3129301520747379,9.134120781371808e-05,1.0,0.4525691322328851,0.3568514272597568,0.2062913198059602,0.948127078375811,0.0,0.4636144642449792,0.001163772202367,0.0865446392749989,0.7127347098016864,0.0157544502136308,0.006698148274603,0.1535993987424602,0.011514283189158,0.0130272794573251,0.0175205834362121,0.5355399607427269,0.0741648257531289,CN(C)c1ccc(C=Cc2ccccc2)cc1,1,3.64995567,CN(C)c1ccc(C=Cc2ccccc2)cc1
1034,0.5751419064328009,0.760077562478787,0.023302123953364,0.3186961088092645,0.4278771784748097,0.0237243870493498,0.0123852841685703,0.012354815148796,0.3411460688217163,0.3799704470738028,9.134120781371808e-05,1.0,0.6301908417243794,0.3559428047480502,0.3280434053207684,0.9437184633158714,0.0,0.5566021293590634,0.0211418616763348,0.0471268450854866,0.8558755890390721,0.0238257151526781,0.0246111108491461,0.1718321028624202,0.0575264994862477,0.0104719470304945,0.0348152153610442,0.4879687195397113,0.1546556398465552,O=C=Nc1cccc2c(N=C=O)cccc12,3,1.447554919,O=C=Nc1cccc2c(N=C=O)cccc12
10003,0.5732480991266453,0.9412276303846752,0.0422375739820661,0.0305806993270027,0.4356639727962936,0.0570423078543052,0.135964060785756,0.0327710556517286,0.346503334396975,0.4386644980435061,0.0175316273635084,1.0,0.7049630714445867,0.3572266906673213,0.2124898470778101,0.845078852360886,0.0156893621670801,0.3767592960988232,0.0413318726315978,0.0265388823119662,0.8557622237774548,0.013599301833339,0.0421980389480847,0.0932424876017,0.0737783374074686,0.0045344860777466,0.1745494771343965,0.4878746077528449,0.0652498982699699,CCS(=O)(=O)c1cc(C(=O)O)c(OC)cc1N,2,1.869705999,CCS(=O)(=O)c1cc(C(=O)O)c(OC)cc1N
3160,0.4408150379768725,0.7042267289127924,0.00730814149132,0.2986678701830225,0.2393144360165433,0.023439002723562,0.0039362155886025,0.0207954452883005,0.3524658694710766,0.3033810374678414,0.0195893969975152,1.0,0.5061179535012578,0.3637039888321263,0.089630327803794,0.9813462846656026,0.0,0.5037503930861356,0.0066306280418814,0.0622072743309023,0.8539654979985399,0.0,0.0120796786596654,,,0.0,0.0347880413089708,0.488181899272442,0.0,COC(C)OC,3,1.141917464,COC(C)OC
8318,0.44225354886407,0.7362012235720777,0.0147667214315406,0.2869658872248202,0.4120825790503186,0.0244962839219488,0.0114726820184677,0.0112589689847476,0.3472788075807489,0.4033162664190514,0.0394734512273189,1.0,0.4962090272786476,0.3568429744110432,0.1838293361736334,0.9480697556850418,0.0117990747112911,0.5803802285071441,0.013397747885275,0.0,0.8556557538681425,0.0094099417609976,0.0112384895374566,0.1388580146144426,0.0491289163391381,0.0060459814369954,0.0348385662104451,0.4879529727719379,0.0,CC(C)=Cc1ccc(C(C)C(=O)O)cc1,2,2.197932694,CC(C)=Cc1ccc(C(C)C(=O)O)cc1
5248,0.5741571413778679,0.9378602344830038,0.0257606049209208,0.0157232712788235,0.4941201011165723,0.0578283489873034,0.1437063487775156,0.04446110148904,0.3489076313261082,0.4712702450407075,0.0292568759261472,0.8838802130292127,0.7095898376462152,0.3571897762200091,0.2052246857065948,0.823500103893149,0.0175627671996106,0.4620120818740666,0.0475099225947809,0.0930391272687172,0.8567335618573069,0.0094099417609976,0.0572169029357542,0.1125363193453284,0.0468732629249813,0.0060459814369954,0.1749161608150788,0.4879059221845694,0.0544590486257935,COP(=S)(OC)SCC(=O)N(C)C(=O)Oc1cccc(C(C)C)c1,1,2.957,COP(=S)(OC)SCC(=O)N(C)C(=O)Oc1cccc(C(C)C)c1
13122,0.5742340719266934,0.9377953035029593,0.0767671569112611,0.2485655715454328,0.6300902998816215,0.1572118472064056,0.0086892348142838,0.1493167354021219,0.3488879917506116,0.4038188979251905,0.2644832032253054,1.0,0.5444607860170348,0.3599491789573003,0.1324126124483919,0.9630429444592034,0.106737835693745,0.4161449373843611,0.0696503295558628,0.1632929622320866,0.856773128194281,0.0347119811141444,0.0874069842693226,0.1701975555009557,0.4099544086328304,0.0130272794573251,0.0348941446143825,0.4878903765239974,0.0246929914711907,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,2,2.2030000000000003,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O
1380,0.4424298961515744,0.7624858952625602,0.0239276311882657,0.2986460517870474,0.5241483929234767,0.0473060819358058,0.0114926793902481,0.0177892484344911,0.3472113782406346,0.4157289706148342,0.1247437686045468,1.0,0.4960293228111505,0.3568508919861588,0.1710030954837687,0.948012580092266,0.0059250464290919,0.4491530191227668,0.0217093802194644,0.1033481445542192,0.856758521759064,0.024180719043059,0.0242262011636854,0.24499248976916,0.1510889036489713,0.0094468459953054,0.0348500749614643,0.4879005849212077,0.0,CCCCCCCCCCCCC1=C(OC(C)=O)C(=O)c2ccccc2C1=O,3,1.709853152,CCCCCCCCCCCCC1=C(OC(C)=O)C(=O)c2ccccc2C1=O
4021,0.5769653481189956,0.7078297173515153,0.0198301629090045,0.1196114051779047,0.4484957486406105,0.0235816948864559,0.1356453255461521,0.0185911286241662,0.3252503234669346,0.3900223283449973,0.1050527135947942,1.0,0.5514733057371464,0.3609894301590246,0.1381712963761788,0.8493716149562357,0.0,0.4114248021939317,0.0270792550421148,0.0532568719594996,0.8565184183059188,0.0,0.0244853064288404,0.0404208624159501,,0.0,0.1745016985366342,0.4879541953693376,0.056176313240778,CCCCCCCCCCCC(=O)OCCSC#N,2,2.756564607,CCCCCCCCCCCC(=O)OCCSC#N
9636,0.5958588001593779,0.7627637080741366,0.0224034521665116,0.3024357056869307,0.5515916549312987,0.0353011962482369,0.0114295101260242,0.0541426333027481,0.3491518144482347,0.4208751452689386,0.0671547947604707,1.0,0.5591509134106627,0.3568968142010527,0.18404100752807,0.948451764020976,0.0,0.3998990581268268,0.0203265027567751,0.0286317194552897,0.8565449510186263,0.058083183169142,0.0412928711756372,0.2869665988828286,0.0703176894610858,0.0405244229949856,0.034841404943239,0.4879392046187332,0.1291518908986508,CCCCOC(=O)c1ccc(-n2nc(OCCCN3CCCCC3)c3ccccc32)cc1,2,2.639055966,CCCCOC(=O)c1ccc(-n2nc(OCCCN3CCCCC3)c3ccccc32)cc1
2963,0.4421787987289609,0.9378590293690228,0.0231952334765137,0.0244086095957712,0.4080126493671032,0.0449428602973822,0.1391446854863683,0.0354688993875776,0.3516032023393896,0.458771618666844,0.0307410671113289,0.8626052856379369,0.6677685015127365,0.363746713696625,0.1548012213854507,0.8419577057358926,0.0178402192545944,0.2608994510981189,0.0336560047412941,0.0251673370741379,0.9948840325130804,0.0,0.0452884216270667,,,0.0,0.1745784507029458,0.4880994938597206,0.0,CCOP(=O)(OCC)SCC[S+]([O-])CC,0,5.137265471,CCOP(=O)(OCC)SCC[S+]([O-])CC
9618,0.5744910517565047,0.9378941721178436,0.0,0.2432023707679581,0.3744437052270828,0.011091493833384,0.0067936233827369,0.0300416099517203,0.3524658694710763,0.3306787155238477,0.0872116028328535,1.0,0.4115964503892372,0.361131132051797,0.0882150865148026,0.969220044500913,0.0,0.5224028288744365,0.0,0.0,0.5725561479617864,0.0176865462444915,0.0075892480728639,0.0683662632514844,0.0072535438822354,0.0128254634190825,0.0175458843388298,0.5354781005467462,0.1190445856996673,CC[N+]1(CC)C(C)CCCC1C,2,1.687197604,CC[N+]1(CC)C(C)CCCC1C
2028,0.4433471976448531,0.7512437539132188,0.0453017676517745,0.3109090714363199,0.5714003860853062,0.1060462809076048,0.0114334548946319,0.064272489926662,0.3488873103512783,0.4447730244346061,0.0584224106444807,1.0,0.5517196429528833,0.3570628343563039,0.1930034465064858,0.9490914854342036,0.0237001857163678,0.4139024585457672,0.0411019917027352,0.0,0.857534276514646,0.0169186892070219,0.0567719671029206,0.3046865204316221,0.086936103829975,0.012091962873991,0.0349005285118741,0.487863522145498,0.0,CCCCOC(=O)c1ccccc1C(=O)OCCOCCOC(=O)c1ccccc1C(=O)OCCCC,3,1.711401879,CCCCOC(=O)c1ccccc1C(=O)OCCOCCOC(=O)c1ccccc1C(=O)OCCCC
932,0.4408157685915355,0.7356621080977012,0.00730814149132,0.2725108344759056,0.3866527307348459,0.023439002723562,0.0109961196058477,0.0207954452883005,0.3524658694710768,0.3220712562378478,0.0283217811135052,1.0,0.4948661707924425,0.3572086816664795,0.157292286470464,0.9498597198739824,0.0,0.5051623785772608,0.0066306280418814,0.0880966757337387,0.8539669405191281,0.0051802694592421,0.012398877625535,0.0759714242132235,0.0345428495674741,0.0069812980203296,0.0347880713560613,0.4881817900314111,0.0,COC(OC)C(C)c1ccccc1,2,1.988696317,COC(OC)C(C)c1ccccc1
12892,0.4447331145151789,0.9585685785172872,0.0924048377838041,0.2351459367670228,0.6766022201426148,0.2244412678866958,0.0103582443255886,0.1432631150011634,0.3415594387411068,0.4877749371003098,0.2905790280081791,1.0,0.5608224479652797,0.3584152020618949,0.1750350433866105,0.9557143396309132,0.0961766709964079,0.4136742422381163,0.0838382931341031,0.1885179208745698,0.8578441257256951,0.1632497283493499,0.1212754614924784,0.0,0.3687189576489765,0.1089322897265054,0.0349838132846419,0.4878632833363456,0.0,CC1OC(OC2C(C)OC(OC3C(C)OC(OC4CCC5(C)C(CCC6C5CCC5(C)C(C7=CC(=O)OC7)C(OC=O)CC65O)C4)CC3OC=O)CC2OC=O)CC(OC=O)C1OC=O,0,4.373083208,CC1OC(OC2C(C)OC(OC3C(C)OC(OC4CCC5(C)C(CCC6C5CCC5(C)C(C7=CC(=O)OC7)C(OC=O)CC65O)C4)CC3OC=O)CC2OC=O)CC(OC=O)C1OC=O
5169,0.4425979669443474,0.7087101459461792,0.0208238484530572,0.3423295253676619,0.3665534693680611,0.0471633897729119,0.0085815172055694,0.0254887345313112,0.3488614873612083,0.4332654008562733,0.0205244918101572,1.0,0.5686047385017109,0.3593532986793691,0.1668918168108579,0.9601411001063954,0.0118500928581839,0.4127371216855672,0.0188933388408972,0.053162224019951,0.8568331551226881,0.0,0.0242784668276662,0.0488333568813725,0.0048356959214902,0.0,0.0348576956494242,0.4878635213825568,0.0,CCOC(=O)/C=C/C(=O)OCC,2,1.986,CCOC(=O)C=CC(=O)OCC
12506,0.5911797229323461,0.7254633323933175,0.0129337476988855,0.2782973026118879,0.3394917832241123,0.0,0.0071581615347356,0.0183580028414777,0.3418153658184532,0.2429828072486731,0.0563790003980231,1.0,0.5696616984298363,0.3607889196604077,0.1227524505913168,0.9674213078092618,0.0,0.5594149483934906,0.0117347030405344,0.0572634389105794,0.858600056809747,0.0051802694592421,0.0186868877021594,0.0392661070671372,,0.0222143542724669,0.0349000389783234,0.4858770026458593,0.2450831229226143,CN(N=O)C1CCCCC1,0,3.67578445,CN(N=O)C1CCCCC1
4474,0.5742404445388132,0.7476754950632183,0.0129772956709356,0.3025445023488337,0.4586331893924504,0.0235816948864559,0.0107007776989354,0.0441300839935137,0.3491778596140225,0.3653082358871666,0.0285147803335563,1.0,0.5704232273132908,0.3574380026027683,0.1777601702210796,0.9509882872687596,0.0,0.3848256660686935,0.0117742138251827,0.0,0.8556658336716402,0.0276673077899699,0.0275400904471465,0.1399967556971033,0.0239506741958061,0.0282204268887486,0.0348068822000519,0.4880099663689531,0.1464337691347741,O=C(CN1CCCCC1)N1CCOc2ccccc21,1,3.1145059,O=C(CN1CCCCC1)N1CCOc2ccccc21
11698,0.5736083327136166,0.7078513701699358,0.0151744888061917,0.3109182880735229,0.3495909769276073,0.0235816948864559,0.008238098450548,0.01951693513527,0.3417159503873392,0.3576547398080378,0.0292568759261472,1.0,0.5636621810776156,0.3596581019737545,0.1280938887091161,0.9617586561251156,0.0,0.5158021884839805,0.0137677125051633,0.0289035036829259,0.8556545353877771,0.0,0.0187957763549441,0.0215680979565952,,0.0,0.0348068620943209,0.4880101687628987,0.1114196884217544,C=CC(=O)NCOCCCC,2,2.18365123,C=CC(=O)NCOCCCC
4029,0.5745829066338832,0.9380257572781708,0.00730814149132,0.254925509812657,0.5092137985166738,0.034530496556946,0.0113926849156489,0.0444159858992006,0.3555643853821439,0.381548774839572,0.0460610975317551,1.0,0.5063401374114473,0.3570347352066458,0.1781711149582102,0.9489872793854912,0.0057442031551818,0.5234806484166374,0.0066306280418814,0.048677497658882,0.8545305512850035,0.0503785057547801,0.021494049775095,0.1864008772296131,0.016606469981961,0.0458415494420193,0.0347841641439287,0.4882023322702478,0.0576364294189705,C[N+]1(CC2COC(c3ccccc3)(c3ccccc3)O2)CCCCC1,2,2.269450077,C[N+]1(CC2COC(c3ccccc3)(c3ccccc3)O2)CCCCC1
619,0.5751567784381402,0.7322167926341036,0.0306894435756843,0.1140735710645249,0.4741185322059715,0.0471633897729119,0.135873212404561,0.0309725518943609,0.3485111143986565,0.5003889958790153,0.0103079165089854,1.0,0.7005267115394075,0.357183641069193,0.2442596464572016,0.8451122231262084,0.0117884279237596,0.3750835990502116,0.0379878234945492,0.0478752165513974,0.8567028265220873,0.0263286309680196,0.0445999600539978,0.1380790305121565,0.063250444399495,0.0232531462657987,0.1745125522219602,0.4879030547428139,0.1214561152789324,CCOC(=O)C(=O)Nc1nc(-c2ccc(OC)cc2)cs1,2,2.009086706,CCOC(=O)C(=O)Nc1nc(-c2ccc(OC)cc2)cs1
3004,0.4422523359609871,0.7260765663362294,0.0147667214315406,0.2152196943322117,0.2406707098182033,0.0244962839219488,0.2092861460281908,0.0150360824017992,0.34724968200346,0.4291224420221462,0.0056047858859191,1.0,0.7793654527638874,0.3638810049157024,0.3917886836256846,0.9789647101467256,0.0096337850211368,0.5858648541636583,0.013397747885275,0.0,0.8556550196104633,0.0,0.0220978686736236,,0.0145070877644708,0.0,0.5909067960179928,0.4879531148593187,0.0,O=C(O)C(Br)Br,2,2.098345784,O=C(O)C(Br)Br
7632,0.4428625135885216,0.9378634181329016,0.0177200657178487,0.0307407184534571,0.4447008522908636,0.0448711045117825,0.1357305384392454,0.014436951364793,0.3513537253396509,0.5700653326067375,9.134120781371808e-05,0.8309757531515464,0.7711889129363595,0.3571033294021137,0.29105312354722,0.8698212824102244,0.007764696462892,0.4712257983218588,0.0196009410750525,0.1327339876885209,0.8551058214125817,0.0154168328399009,0.0495760585192341,0.1094339024654252,0.0456588129002588,0.0052359735152472,0.2040193721547977,0.4881025433747621,0.0,COP(=O)(OC)O/C(=C\Cl)c1ccc(Cl)cc1Cl,1,3.531503808,COP(=O)(OC)OC(=CCl)c1ccc(Cl)cc1Cl
7890,0.5815757928509881,0.9378640925857612,0.024386864348067,0.0199833434908183,0.4445916262045102,0.0345652543005936,0.1429330372332321,0.0179472577119579,0.3472863710998607,0.4266842076421601,0.0307410671113289,0.8940044880096458,0.7211421405450484,0.3571946805349079,0.2052129895930115,0.8266033222377748,0.0113303481514816,0.4261971040336447,0.0371760564645031,0.0778344906901925,0.9952012445574592,0.01366484520812,0.0444158659205282,0.078750952465774,0.0239506741958061,0.0052359735152472,0.1748346230189318,0.4852863793285641,0.0699500980265454,CCOP(=S)(CC)Oc1ccc([N+](=O)[O-])c(C)c1,0,4.461,CCOP(=S)(CC)Oc1ccc([N+](=O)[O-])c(C)c1
8716,0.4413979780327697,0.7531694943917022,0.0067578534808685,0.2788269208554432,0.3574748821040365,0.0118621935246749,0.010174720185845,0.0059087712177403,0.3491281649756867,0.31289901688548,0.0591645062370716,1.0,0.4497614344806672,0.3579597022874149,0.137121464666508,0.9534616198044892,0.0,0.5248197685288399,0.0061313553995079,0.0280895348853616,0.8556417393427549,0.0154168328399009,0.0058443539862413,0.0881771096099518,0.0456588129002588,0.0111071771362334,0.0348050369887869,0.4880212000152482,0.0,CC(C)=C1CCC(C)CC1=O,1,2.510422359,CC(C)=C1CCC(C)CC1=O
4535,0.5887901268228954,0.7640419003219787,0.0057997980957659,0.3167572289785604,0.5213756533039504,0.0,0.0121488209648135,0.0696575983878007,0.3524210626381342,0.3535893702332522,0.0103079165089854,1.0,0.4955840594337735,0.3563439872823238,0.1671167741319262,0.9456482075575636,0.0,0.4573117583103427,0.005262118137246,0.1895387345118759,0.7275203567530703,0.0526563570765092,0.0283634803431675,0.2589994876142074,0.0737783374074686,0.0269827887475639,0.018382122624406,0.5302227875266221,0.1977369817015564,Cc1ccc2c(c1)c(-c1ccccc1)cn2N(CCN(C)C)CCN(C)C,2,2.570515539,Cc1ccc2c(c1)c(-c1ccccc1)cn2N(CCN(C)C)CCN(C)C
12095,0.4415359044831934,0.7674185345100952,0.0213741364635087,0.2288548261411459,0.5054973711096368,0.058740198971799,0.2091795804151526,0.034657523112701,0.3490983710644885,0.4289280124645634,0.0205244918101572,1.0,0.5889708851362565,0.3567738223732991,0.2200324085417406,0.9474748781493342,0.0,0.3760662852189057,0.0193926114832707,0.0195670613903706,0.8557239972570797,0.0307907641497621,0.0370687212383896,0.1206095699633029,0.2534017293996693,0.008461466214182,0.5908965438819335,0.4879950566650657,0.0,COc1cc(C)c(C(=O)c2c(OC)ccc(Br)c2C)c(OC)c1OC,3,1.736955015,COc1cc(C)c(C(=O)c2c(OC)ccc(Br)c2C)c(OC)c1OC
13043,0.576115962602912,0.7532325809118636,0.0389595993586571,0.1188829371591935,0.4735810105724422,0.0354438884111308,0.1356455400673375,0.033609989652082,0.3418224362806553,0.4343977450933547,0.039656327758634,1.0,0.715006408821484,0.3591156132823717,0.2181325201699833,0.8493021012461232,0.0,0.4207200572743884,0.0444352651712433,0.1259199128469404,0.8565450679909775,0.0277486717965912,0.0512450411709738,0.1198788019731492,0.0624004672958034,0.0167450423423882,0.1745017007759554,0.4879128085918177,0.2360352106486824,C/C(=C1/CCOC(=O)S1)N(C=O)Cc1cnc(C)nc1N,3,1.608020154,CC(=C1CCOC(=O)S1)N(C=O)Cc1cnc(C)nc1N
4386,0.4403888144362093,0.9378586761132413,0.00730814149132,0.0157207307843542,0.3957895078976674,0.0223844605761725,0.1437070472454553,0.0243758801234471,0.3516074174411101,0.3749836754298636,0.0402155468199098,0.9071312967906155,0.6494652553544398,0.3625088095139566,0.16463798233145,0.823493700800043,0.0056513233957859,0.5303392347044058,0.0398556060415581,0.0222451392629143,0.8535563384901161,0.0,0.0392803894722997,,,0.0,0.1749167058216251,0.4882730924573799,0.0,CCCSCSP(=S)(OCC)OCC,0,4.99124665,CCCSCSP(=S)(OCC)OCC
3532,0.5734011066318503,0.7042389400441835,0.0206021496862566,0.279590371216278,0.2920513742951754,0.0,0.0069344413533982,0.0132945681030514,0.3524257668702755,0.2114459626616676,0.0292568759261472,1.0,0.4632243813706226,0.3609830659686643,0.075106407254544,0.9683677830849584,0.0,0.7266173590980508,0.0186921930281424,0.0,0.4308784882656096,0.0,0.0112821465585401,0.0329918196889288,,0.0,0.0174343863810293,0.5357255774192752,0.2654568245700074,CC(CN)CCCN,2,1.837349322,CC(CN)CCCN
8048,0.9965248749270688,0.936156103497804,0.0270393317365743,0.2754013632025393,0.5597922348189354,0.032587057488373,0.010939766164971,0.0569844700389418,0.3488935580346222,0.4745952094041228,0.0472858012123695,1.0,0.6765671422825835,0.3572509877226519,0.1937298973085547,0.9501061167586036,0.0173002640495706,0.4695195719368431,0.0245326053770585,0.2297032365514474,0.9966199900623708,0.0638728797069233,0.071803016108567,0.1757019885917161,0.0425117099261448,0.0300438128839126,0.0608763941368726,0.4131879258649253,0.2392167261837383,Cn1c(=O)c2c(ncn2CCCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)n(C)c1=O,2,2.860355251,Cn1c(=O)c2c(ncn2CCCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)n(C)c1=O
10532,0.441391562763493,0.5232020537449754,0.0067578534808685,0.3368534890976802,0.2654883583347613,0.0118621935246749,0.0088280019434189,0.0064171610508044,0.3417799463513146,0.3198153584192105,0.0292568759261472,1.0,0.4758212299714663,0.3591665940876249,0.1341610678718666,0.95942077206384,0.0,0.5339578693633528,0.0061313553995079,0.0280895348853616,0.854609194830294,0.0,0.0056505834416551,,,0.0,0.03480494199586,0.4880212875651355,0.0,CC/C=C/CC=O,2,1.7990000000000002,CCC=CCC=O
3262,0.595961370567587,0.9369397370982008,0.0246679467131178,0.2601991718042069,0.49531134837208,0.0343675026457437,0.011530479928875,0.0283453467400782,0.3544799991101297,0.3974605078798862,0.038721232945992,1.0,0.6195033628809699,0.3567641484460803,0.2103636768224235,0.9476568824209334,0.0057442031551818,0.3764141439362561,0.0223810635584849,0.0472526904630545,0.8558022120024231,0.0605364179175033,0.0411396107605077,0.1280324759010088,0.0274166778706938,0.0257801954146826,0.0348146302962153,0.4879882071727084,0.1686139780180189,CC1(C)COC(Cn2cncn2)(c2cc3ccccc3o2)OC1,2,2.496039401,CC1(C)COC(Cn2cncn2)(c2cc3ccccc3o2)OC1
12957,0.5762009970612321,0.7293396451952354,0.0668144658445337,0.2778240844964511,0.5323197525419043,0.0474487740986997,0.0073605562462883,0.0552948403387829,0.3417843224500264,0.3756427944482743,0.1158179184899112,1.0,0.5992970235755268,0.3608229220543468,0.1342464212846025,0.967560205128966,0.0297178954761282,0.5379674293961778,0.0606203193189777,0.0589213878231765,0.8560550801736511,0.0,0.0607901272094865,0.1553663990687843,0.118301158264053,0.0,0.0348344095763867,0.4879708534417453,0.23593212012637,CC(=O)N[C@@H](CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C=O)CCCN=C(N)N,2,2.772649668,CC(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C=O)CCCN=C(N)N
12685,0.576467748672594,0.7303757224242903,0.0565648567865555,0.1187564077257321,0.6064869553711794,0.0948251913296231,0.1357813403325121,0.0934516578853335,0.3488818909437613,0.4972283271138694,0.034971913519203,1.0,0.7551328324359953,0.3574577981899394,0.237799521297815,0.8489324365521357,0.0241922492366283,0.4618321040843363,0.0967583197140855,0.1661605137876944,0.8577994690256626,0.0207210778369684,0.1228490253602569,0.1922109110408636,0.0791342370487742,0.012091962873991,0.1745380917979266,0.4875996960768374,0.1706402658869137,CSC(C)=NOC(=O)N(C)SN(C)C(=O)Oc1ccc(Sc2ccc(OC(=O)N(C)SN(C)C(=O)ON=C(C)SC)cc2)cc1,2,3.04928527,CSC(C)=NOC(=O)N(C)SN(C)C(=O)Oc1ccc(Sc2ccc(OC(=O)N(C)SN(C)C(=O)ON=C(C)SC)cc2)cc1
10967,0.5769660549006776,0.5121126260172133,0.024735248124468,0.3210809954237621,0.3490461679268912,0.0360730931208359,0.0052034962008803,0.0386186782718051,0.3252533335494928,0.3114951955224702,0.0095658209163945,1.0,0.6093178434137029,0.362285363115732,0.1390297096991824,0.9755481010764128,0.0,0.4953761753085509,0.022442125680214,0.0,0.8534053211622951,0.0,0.0244267366035315,,,0.0,0.0347683857577479,0.4881890574969205,0.0970374745103601,N#CCCOCCOCCO,3,1.201858714,N#CCCOCCOCCO
9508,0.4422964061636778,0.9379368102677932,0.0140659949721886,0.2565386271194329,0.4822656688521429,0.0353011962482369,0.0111739506761244,0.013284044807376,0.3490937593646006,0.3987643094440009,0.0604556982022022,1.0,0.4903609697023267,0.3571032407042475,0.1662384911500914,0.9493372996681988,0.0,0.4159373953016272,0.0127619834413893,0.0311036371654511,0.8565357962353959,0.1411202362498791,0.0187774230441203,0.1508190899528626,0.0607866337311042,0.1596238877169413,0.0348414241536322,0.4879386310003882,0.0,COCc1ccc(COC(=O)C2C(C=C(C)C)C2(C)C)cc1,2,1.874220527,COCc1ccc(COC(=O)C2C(C=C(C)C)C2(C)C)cc1
1578,0.6024067113263507,0.7463223949373512,0.0451434113897741,0.2900083240193677,0.4627044967018431,0.0359051807737709,0.0660273193504404,0.0300891450097819,0.3468507088477222,0.4570949430210156,0.0192231771562905,1.0,0.772735692697578,0.3574247264812271,0.25294318673525,0.9508562960003104,0.0224875988884917,0.5250552980871761,0.040958316122196,0.0793435359236027,0.9952015456532264,0.01366484520812,0.0550342210840597,0.0814811895070423,0.0717387012358108,0.0052359735152472,0.2040017864178746,0.4852861165833697,0.2481222999883484,CNC(=O)C(N=Nc1ccc(Cl)cc1[N+](=O)[O-])C(C)=O,2,1.931146822,CNC(=O)C(N=Nc1ccc(Cl)cc1[N+](=O)[O-])C(C)=O
10901,0.5755144677073669,0.7116430505519648,0.0096557730754765,0.2979768904412199,0.4767002529705728,0.0,0.0074372363726997,0.0191937088451067,0.352706981765475,0.2796404539642539,0.1618995918462795,1.0,0.4264165177321695,0.3608979786605911,0.1024433262752549,0.9679113630797874,0.0,0.5246059693617449,0.0087606185233742,0.0567212543406513,0.7164413530846745,0.0063445084526332,0.0132936660574471,0.0391448287306305,,0.0086035824144016,0.0176401929042105,0.535304316198772,0.113740263237819,CCCCCCCCCCCCCCCCCC1=NCCN1,2,1.988271919,CCCCCCCCCCCCCCCCCC1=NCCN1
12151,0.5757202274256847,0.9423332110948814,0.037114748906352,0.0312126066775771,0.5263019153692833,0.0566222954293409,0.1359441634359365,0.0379642099274083,0.3467544181565657,0.4621215998235038,0.0457616004906054,1.0,0.7557444312751901,0.3585803072035631,0.260777390890236,0.8448909427083103,0.0336604612726445,0.0105235384786572,0.04682746358722,0.1104907295717229,0.9951957631501565,0.0522359836060675,0.0646494540726932,0.1444379337296061,0.1324776747533738,0.0705799216679727,0.204001798232539,0.4879312015707616,0.142493937845449,CC(C)=CC(/N=C(\[O-])C1C(=O)c2sc(Cl)cc2S(=O)(=O)N1C)[n+]1ccccc1,0,4.643399373,CC(C)=CC(N=C([O-])C1C(=O)c2sc(Cl)cc2S(=O)(=O)N1C)[n+]1ccccc1
2241,0.5740863506517286,0.9392916686233312,0.0183416140462004,0.2552682088210586,0.4494974423644675,0.0118621935246749,0.0111677411607663,0.0308352895099682,0.3491454116953763,0.3522812881724707,0.0379892600421372,1.0,0.5276914869950755,0.3571916835386749,0.158943953885229,0.9497748867489234,0.0,0.4969473027203638,0.0166412241159461,0.0572634389105794,0.8556558108715027,0.1297007047702106,0.0185744905926693,0.1322788761164405,0.0217606316467063,0.1271956175373745,0.0348051451685512,0.4880207514480265,0.1329132960043029,CCN(CC)C(=O)[C@]1(c2ccccc2)C[C@@H]1CN,1,3.063180015,CCN(CC)C(=O)C1(c2ccccc2)CC1CN
10668,0.5775512459982288,0.7721187355639957,0.0261287832300718,0.3311959136673199,0.4463772271513775,0.0,0.0084082843420106,0.0139130135512715,0.3415594658335633,0.4840993121462151,0.0290634099275015,1.0,0.6533954572962782,0.3596901392940456,0.1988123696685884,0.9620249990837296,0.0169426719749202,0.4819665467390017,0.0237064707889585,0.0,0.8561443242110006,0.0166750357136659,0.039541150456986,0.0776130076841752,0.0217606316467063,0.0024334605870882,0.0348257442891272,0.487970049094577,0.2278552045654603,C=CCn1c(=O)n(CC=C)c(=O)n(CC=C)c1=O,2,2.5012474680000003,C=CCn1c(=O)n(CC=C)c(=O)n(CC=C)c1=O
13186,0.5732493041534952,0.9354421336852023,0.0914467823987014,0.2580009927574782,0.6153881928633536,0.1581264362418985,0.0105278100168186,0.1231240987565072,0.3471987967029789,0.4200775391858083,0.1847023394074341,1.0,0.5824303895940024,0.3578332247456605,0.1722692002742537,0.9529133878021506,0.0966103552774006,0.4156196756980703,0.0829690558718413,0.1670287864367838,0.856732183009976,0.0735083806440503,0.0860344308710562,0.4439951761455052,0.2653011240831255,0.0446033057529354,0.0349020784626685,0.4878636072206587,0.0233190762525388,C[C@@H]1C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)CC2O[C@](O)(C[C@@H](O)CC3OC3/C=C/C(=O)O1)C[C@H](O)[C@H]2C(=O)O,2,2.387,CC1CC=CC=CC=CC=CC(OC2OC(C)C(O)C(N)C2O)CC2OC(O)(CC(O)CC3OC3C=CC(=O)O1)CC(O)C2C(=O)O
4133,0.588672712359591,0.7470885583387613,0.014216433421089,0.2788303005549715,0.5162469372400839,0.0118621935246749,0.0112687929707206,0.0482885775152304,0.3491758599539305,0.3713090048585305,0.0374300409808614,1.0,0.537417595649112,0.3571962150056119,0.2008680777652754,0.9498234919469728,0.0,0.5305116362439286,0.0128984752429015,0.0,0.8556540449606731,0.0579808217251027,0.0275037103633193,0.3105769936610595,0.0936448175713002,0.0417893238004925,0.0348051707975394,0.4880206150680864,0.1556611862663538,CN1CCC(N2N=C(c3ccccc3)C(Cc3ccccc3)C2=O)CC1,2,2.109543551,CN1CCC(N2N=C(c3ccccc3)C(Cc3ccccc3)C2=O)CC1
1937,0.5747375675124566,0.7620433891994962,0.0165521882855955,0.3192345401001084,0.4071242408801289,0.0,0.0123518274979773,0.0051008047451051,0.354820367088917,0.3625990556580882,9.134120781371808e-05,1.0,0.5163339811206057,0.356085055938946,0.2527990812762918,0.944376219560871,0.0,0.5609867394048841,0.0150176900558538,0.1202762295834753,0.613445801019258,0.0569761852590739,0.0128175537853852,0.1844069929964872,0.0746524587900865,0.0269898754979845,0.0175696466468898,0.5354172708848778,0.1723333211950115,Nc1ccc2c(c1)[nH]c1ccccc12,2,2.2765333080000003,Nc1ccc2c(c1)[nH]c1ccccc12
2102,0.4414455387758433,0.7485405354589919,0.0140659949721886,0.2187749798975714,0.4839289787222691,0.0353011962482369,0.4200408279592524,0.0254367758067046,0.3491624036930268,0.3672946788565417,0.0185727532186544,1.0,0.6340200235995872,0.3570189811816974,0.2872019770087572,0.8653137907579694,0.0,0.384632029850961,0.0127619834413893,0.0923857127287418,0.8556760613281029,0.0300070440601406,0.0311198062676314,0.2553516301501146,0.0930321491212157,0.0186867397097317,0.9999563740129628,0.4880039423194227,0.0,O=C(c1ccc(OC2CCOC2)cc1)c1cc(I)ccc1Cl,2,2.571408027,O=C(c1ccc(OC2CCOC2)cc1)c1cc(I)ccc1Cl
10308,0.5890302714777838,0.7397098108353839,0.0298620321067321,0.2908309405731304,0.3876382493623458,0.0237243870493498,0.0094779422602434,0.0230663866096818,0.3472898432121175,0.3833212790289814,0.0192231771562905,1.0,0.6694499957599807,0.3585413974171672,0.1901824301531867,0.9564690399204452,0.0118604256569319,0.5185007384529322,0.0270936226001688,0.0574129649477904,0.8558231701455503,0.0084593446035109,0.0305530585270929,0.0617416385255424,0.0239506741958061,0.0062442627778567,0.0348148656134089,0.4879708479492244,0.2762879933491237,CC(=O)N1C=CC=CC1C(=O)NN,2,2.430131145,CC(=O)N1C=CC=CC1C(=O)NN
10326,0.9956565359853772,0.9599193303638544,0.0319364991389378,0.2341720655310392,0.5530909097038074,0.0708025248292041,0.0660248648783692,0.0464582593845341,0.348837204176947,0.3943369991712104,0.1139665571959058,1.0,0.5863139192693078,0.3575771996495585,0.1875097291947774,0.95159284808598,0.0397937185273919,0.423241255792152,0.0289757727052315,0.127246873531657,0.9951928594707004,0.1070600479184813,0.0417265680927432,0.2586926361828094,0.1044780341832055,0.0742681075215429,0.2040017900879763,0.4132594607290862,0.0,CCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,2,2.192174236,CCC(=O)OC1(C(=O)CCl)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C
11495,0.4399792079052078,0.7033547211507681,0.011662938696332,0.2889353807313981,0.2911396765264202,0.0243535917590549,0.0054000233081077,0.0247526921573888,0.3524243310680358,0.285971914255592,0.0390059038209979,1.0,0.4834678753255075,0.3624418613659873,0.0910319000786499,0.9752246168126604,0.0,0.4966082330654675,0.0105817065067078,0.0289035036829259,0.853239215892908,0.0,0.0120280308640747,0.0169152438915214,,0.0,0.0347571188873279,0.4882129096303927,0.0,CCCOCC(C)O,2,1.598458783,CCCOCC(C)O
10956,0.4426059803092836,0.7501185976767419,0.0208238484530572,0.2839396641435414,0.575491210788542,0.0471633897729119,0.0112048966338262,0.0254887345313112,0.3488873103858651,0.4369978684876236,0.2114982771669565,1.0,0.4522745634378399,0.3570628341723634,0.1276077466465594,0.94909148316797,0.0118500928581839,0.4137637082090515,0.0188933388408972,0.0,0.8568434166435632,0.0084593446035109,0.0251377041175872,0.2556071707747798,0.0370046224649888,0.0060459814369954,0.034857951750951,0.4878635238563676,0.0,CC(C)CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCC(C)C,3,1.724915304,CC(C)CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCC(C)C
419,0.5747169940329602,0.7427241287482117,0.005103030542964,0.334282863838265,0.3605433610111396,0.0,0.0115802974816744,0.0051008047451051,0.354820885436922,0.3378643836271573,0.0103079165089854,1.0,0.4810624671674383,0.3566412552125745,0.2369719322962141,0.9472347050415408,0.0,0.5166041066943052,0.0046299455828738,0.0484729743787508,0.7167305967499106,0.0248015434555316,0.0067313079367425,0.1089770905201943,0.0239506741958061,0.0101017490821426,0.0175683759196915,0.5354240600027734,0.1151857934976506,Cc1ccc2ccccc2n1,2,2.066004545,Cc1ccc2ccccc2n1
11520,0.5734024476935506,0.7264467630376016,0.0353688711177972,0.2846879691231123,0.3145077729889899,0.0244962839219488,0.0062247487237003,0.0239825718374223,0.3473070687160982,0.4129293172727286,0.0279555612722805,1.0,0.6236681906806215,0.3615985005599396,0.1135101992221606,0.971296282051307,0.0119220905913562,0.58410393595968,0.0320899409134174,0.0,0.8556552479719368,0.0,0.0225615490566433,0.0338304877830428,0.0145070877644708,0.0,0.0348385473213686,0.4879528880174661,0.2379832949898635,NCCCC(N)C(=O)O,3,1.121109888,NCCCC(N)C(=O)O
13250,0.5737000949030489,0.9378626582380252,0.0292404837783804,0.0307412215092117,0.4086134433331054,0.0567332980364574,0.135730470840962,0.0275328171592428,0.3489850497857736,0.5697274330660517,0.0103079165089854,0.8324242310745149,0.7687757767008775,0.3592183286326727,0.1902155641604206,0.8698215229384766,0.0136280779575596,0.4661080805662471,0.0300533395592751,0.0930391272687172,0.8558022567124699,0.0,0.0494134999819942,,0.0345428495674741,0.0,0.2040017862011833,0.4879583169359628,0.0765831502343749,CNC(=O)/C(Cl)=C(\C)OP(=O)(OC)OC,0,3.892,CNC(=O)C(Cl)=C(C)OP(=O)(OC)OC
6525,0.5742295646562778,0.9375941783437288,0.0012826857222035,0.2631870525500537,0.485898306734921,0.0,0.0123572802010764,0.0258805895575799,0.3528066915908008,0.3185851993683106,0.0379892600421372,1.0,0.4371958740091484,0.3562056355952968,0.1855266924257749,0.94495581477301,0.0,0.531170133062753,0.001163772202367,0.0523209873756009,0.7117740902448629,0.0313943482210864,0.0066193392206096,0.2529982322349166,0.088255949006193,0.0154928274323009,0.0175201332146812,0.535539988830159,0.0566348953072125,CN(C)CCC=C1c2ccccc2C(C)(C)c2ccccc21,1,3.234097257,CN(C)CCC=C1c2ccccc2C(C)(C)c2ccccc21
2401,0.5772369437059008,0.9363808380547984,0.0446327124448227,0.1159545077509636,0.5344095535749861,0.0594112875862039,0.135645510518057,0.0558142420498032,0.3471996612683141,0.4293595527901792,0.0635058479857055,1.0,0.7373450131448354,0.3571177692690251,0.2575315838980802,0.8493474967445479,0.0396917525725229,0.44393347270901,0.049582442844058,0.0451058189385285,0.857341880965546,0.1685342419117262,0.0635891498112344,0.1139684776612719,0.2355173357149334,0.1517521480958179,0.2040017921473694,0.4868961943925532,0.1362490575425419,Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12,3,1.940405905,Cc1onc(-c2ccccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O
2132,0.5959617115098956,0.9368256588096014,0.0246679467131178,0.265020861514497,0.5166263117970041,0.0343675026457437,0.0115367857381259,0.0278369569070141,0.3524356209802717,0.3976912564075947,0.0761516043739945,1.0,0.5902467010900206,0.3567641449955659,0.1899646914087485,0.9476568596121474,0.0057442031551818,0.3764137095781655,0.0223810635584849,0.0494528239455797,0.8558063904175631,0.0564697915635234,0.0414039406716232,0.2150736586760859,0.0498921091462216,0.0255208638099635,0.0348146551956284,0.4879881971608869,0.1492999406715723,CCCC1OC(Cn2cncn2)(c2cc3ccccc3o2)OCC1CC,2,2.550763857,CCCC1OC(Cn2cncn2)(c2cc3ccccc3o2)OCC1CC
8237,0.5775879064749041,0.7206557873946928,0.0248342207882182,0.1191901860613464,0.4241128023872231,0.0,0.1356641825526381,0.033716339903219,0.3524211599115474,0.369219475103849,0.0663969333762693,1.0,0.6010617948757927,0.362200246940103,0.1542717392536822,0.8490503838791122,0.0,0.5571216608202294,0.0316194033871517,0.0528631719455289,0.7226973543103632,0.0126890169052664,0.0398468050511104,,0.0492522549660833,0.0024334605870882,0.1745026075521711,0.5350171387971382,0.394622640807418,CSc1nc(NC(C)C)nc(NC(C)C)n1,2,2.007901243,CSc1nc(NC(C)C)nc(NC(C)C)n1
9439,0.4428117385712191,0.937859865725572,0.0177200657178487,0.0307399757264867,0.4602900544159113,0.0448711045117825,0.1357305181181561,0.020098969839341,0.3515910834758577,0.5245700968522241,0.1160113844885568,0.8472321059432455,0.5184355109863836,0.361589476709493,0.1085180165541738,0.8698214201069617,0.007764696462892,0.5509565306748079,0.0196009410750525,0.0,0.8550280621808445,0.0,0.0335173828927752,,,0.0,0.1650821910012838,0.4881069032903601,0.0,CCCCCOP(=O)(OCCCCC)OCCCCC,3,1.489069534,CCCCCOP(=O)(OCCCCC)OCCCCC
6755,0.5740448556914923,0.74029158012536,0.0122448979591836,0.2289899247871356,0.4892002275298752,0.035158504085343,0.209179569409499,0.0515790024541563,0.3526650944537945,0.3479262683140834,0.0484803835295788,1.0,0.5721017461415376,0.3572611805863795,0.1629273565128884,0.9497316165229118,0.0,0.3802232222232669,0.0111097142651891,0.1298009685856808,0.8537513525701375,0.0207855129896807,0.0333407038241497,0.1404702612961252,0.0239506741958061,0.015170534761147,0.5908965436096993,0.4881905349042844,0.059861992143275,CCCCCOc1ccc(Br)cc1COCCN1CCOCC1,2,2.507777188,CCCCCOc1ccc(Br)cc1COCCN1CCOCC1
10280,0.4403245010482914,0.9363791990275938,0.0109622122369801,0.2526575979474652,0.5473909889695696,0.035158504085343,0.0660249003409663,0.0255345875254627,0.3524351888655214,0.3697600259641462,0.055728576460387,1.0,0.5221432683798214,0.3568895840414642,0.2126517944545864,0.9482547185130448,0.0055595223406923,0.3753357096542404,0.0099459420628221,0.1283800206768223,0.8541218047866669,0.0422818729152641,0.0255243321380946,0.3867228845843473,0.145213076251479,0.0219656453513169,0.2040017893989041,0.4881773934990128,0.0,COc1ccc2c(c1)OC(C)(C)[C@@H](c1ccccc1)[C@@H]2c1ccc(OCCCCl)cc1,2,2.941490562,COc1ccc2c(c1)OC(C)(C)C(c1ccccc1)C2c1ccc(OCCCCl)cc1
2620,0.5959023027582144,0.9378656818625448,0.0351867614164967,0.0307406379548858,0.4546174435981372,0.0565906058735635,0.1357304844638458,0.0304943053860259,0.3490236601750619,0.570878103914759,0.0205244918101572,0.8268980081621128,0.7133507720299428,0.3591683098422482,0.1785922052896613,0.8698215043462397,0.0132827446906111,0.3865034356033404,0.0354483576085199,0.0308318529378149,0.8559134733886956,0.0166750357136659,0.058821486501814,0.032856785595385,0.0345428495674741,0.0031415841091483,0.1650821909275091,0.4879592025443671,0.135114950580506,CCOP(=O)(OCC)Oc1cnn(C)c(=O)c1OC,0,5.466,CCOP(=O)(OCC)Oc1cnn(C)c(=O)c1OC
7958,0.5754885203779552,0.7407511838448781,0.0143787485896395,0.289377877553476,0.437436122232405,0.011719501361781,0.0109471809416868,0.0308257524313139,0.3491700113351453,0.3400801878469839,0.038263808228407,1.0,0.5372170670657707,0.3572460640745667,0.1641472939722799,0.9500424384749808,0.0,0.4883628527541673,0.0130457427129541,0.0861669425935053,0.8533598892787468,0.0167359490870049,0.0197003686231334,0.1356572124020161,0.0345428495674741,0.019148600955771,0.0347525951856682,0.4882402912331276,0.145607358552169,CCOC(C(=N)N1CCCC1)c1ccccc1,2,2.667,CCOC(C(=N)N1CCCC1)c1ccccc1
7450,0.5735982445452332,0.9374177765048104,0.0423048753934163,0.0299023230275299,0.3331273529208276,0.0600043362166309,0.1358005600608529,0.0341225849819827,0.3471678998473693,0.445315173687122,9.134120781371808e-05,0.8126318204277545,0.7510944483123908,0.3638098751111482,0.1725083450185642,0.8681147624752933,0.0261999605995867,0.576760995336085,0.0419065749537544,0.0,0.8556678949892176,0.0,0.0413226346706792,0.0149057371868254,,0.0,0.1650834027701636,0.4879005136614794,0.1213875088038474,O=C(O)CNCP(=O)(O)O,2,1.5402778469999998,O=C(O)CNCP(=O)(O)O
4389,0.5755038244904014,0.7378284731704229,0.0133098438211365,0.2892175172212745,0.4374773793456369,0.011719501361781,0.0660273390923168,0.0258725069857828,0.352666513898078,0.3398002468754972,0.0287893285198262,1.0,0.6118150833910098,0.357243806293866,0.1937789938977416,0.9499002254700792,0.0,0.50678674129168,0.0120759325443149,0.1081397432673269,0.8533599536284622,0.0167359490870049,0.0259489405333093,0.1467030988067655,0.0456588129002588,0.0146495638513971,0.2040017849670023,0.4882402934878159,0.1494565760053945,CCOC(C1=NCCCN1)c1cccc(Cl)c1,2,2.5606977680000003,CCOC(C1=NCCCN1)c1cccc(Cl)c1
6161,0.5746757023948559,0.9373733573364368,0.00730814149132,0.2565225072895503,0.5343330264601106,0.034530496556946,0.0113352077436762,0.0454955673631354,0.3528454649508323,0.3793107818463002,0.0782963421855484,1.0,0.4728978802528658,0.3571308432112361,0.1429999156679103,0.9494516347810488,0.0,0.3826959744311317,0.0066306280418814,0.024338748829441,0.8536680251969214,0.015187781574879,0.0207715372183012,0.1276915195200347,0.0063365542356283,0.0130272794573251,0.0347628432580316,0.4881890317709081,0.0462199784883695,CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1,1,3.0957412260000003,CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1
790,0.4422987407021352,0.7265038593219141,0.0184207921772006,0.2933641404895452,0.3145077729889899,0.0362157852837298,0.0054413379192314,0.0241081754330358,0.3490426491276107,0.42685435164008,0.0390059038209979,1.0,0.5372881108321136,0.3623597794560207,0.1227423945211071,0.9745395341279528,0.0119837555257806,0.4129146379883172,0.0167130619062157,0.0,0.856519529462479,0.0,0.0177357778110402,0.0177260087169334,0.0145070877644708,0.0,0.0348411894910874,0.4879406397686764,0.0,CCCOC(=O)C(C)O,2,1.6816061530000002,CCCOC(=O)C(C)O
6155,0.5741030129192815,0.7069577347932752,0.02182149290366,0.3106607537676006,0.2911396765264202,0.0118621935246749,0.0059134339270732,0.0127753351967872,0.347337652507924,0.3911036709838307,0.0292568759261472,1.0,0.5808098562297673,0.3618999841025777,0.1046566989443607,0.9728431717158522,0.0059863973747327,0.5832952376119998,0.0197984949982938,0.0286317194552897,0.8556439239484943,0.0,0.017593268086759,0.0134256379738498,,0.0,0.0348052274647096,0.4880204328154058,0.2820856709316053,CCCCNC(N)=O,2,1.966427832,CCCCNC(N)=O
12162,0.3449024803102547,0.7329417825492098,0.0,0.2969558874086455,0.4151835572725315,0.0,0.0661090218108074,6.257541731269304e-05,0.3544872549305743,0.3323112433684578,9.134120781371808e-05,1.0,0.5434581485270018,0.356698813740724,0.3545404487369123,0.9472113617910192,0.0,0.5973732365295672,0.0,0.0659184020214646,0.589494997118507,0.0269725124676638,0.0175789288177461,0.1893656681051828,0.0573109837035973,0.0112819549522427,0.2040193631571902,0.7848898056878868,0.0,Clc1cccc(-c2cc(Cl)cc(Cl)c2)c1,2,2.049128659,Clc1cccc(-c2cc(Cl)cc(Cl)c2)c1
3996,0.5746140410405352,0.7268212854738907,0.0164571745283952,0.2981359707198675,0.4648936239280836,0.0235816948864559,0.0660273991205959,0.0253613566513157,0.3490458711173516,0.3920804111789692,9.134120781371808e-05,1.0,0.649302582578891,0.3574329046071844,0.2371602111278671,0.9508377275797908,0.0,0.411562991021954,0.0149314847075303,0.1085174399488205,0.8556740228764327,0.0228668157037336,0.031741552021491,0.1720558100925879,0.0332231023679823,0.012091962873991,0.2040017861916427,0.4880096043498647,0.1246960526782083,CN(C)C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1,2,1.938474916,CN(C)C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1
4080,0.5742278009754644,0.9390912255820252,0.0297986896019319,0.2588928391180969,0.4481695034885773,0.0355865805740247,0.0099415759723792,0.0181022980909506,0.3489078955945563,0.4173188017825858,0.0671547947604707,1.0,0.6083168848851165,0.3582763205299215,0.1769528335582187,0.9550488804714392,0.023088001890271,0.5548074826141192,0.0270361523679531,0.0,0.8560127010508545,0.0244663577666704,0.0308118360847105,0.1068587575092743,0.0387730376799495,0.0034008645583099,0.0348248336898157,0.487970992648204,0.1379859337161768,CCC1(C2=CCCCCC2)C(=O)NC(=O)NC1=O,3,1.523396116,CCC1(C2=CCCCCC2)C(=O)NC(=O)NC1=O
6596,0.5741724159910515,0.7748548559355778,0.0756151151052079,0.2177426988822934,0.5935022948569288,0.0964413419425974,0.4202206136916242,0.0605900533781151,0.3468507669220618,0.4417466547513325,0.0379892600421372,1.0,0.7867363287144278,0.3570608916617829,0.3429532169731854,0.8650031099702898,0.0353036188368545,0.5510245939159248,0.0686050897074405,0.1490801360153493,0.8565412919966557,0.0316601209251334,0.1072885335935869,0.1687239337237511,0.4126277127874348,0.0068017291166199,0.9999999884057044,0.4878636936756167,0.1154045703734544,CNC(=O)c1c(I)c(NC(=O)CCCCC(=O)Nc2c(I)c(C(=O)O)c(I)c(C(=O)NC)c2I)c(I)c(C(=O)O)c1I,3,2.098208392,CNC(=O)c1c(I)c(NC(=O)CCCCC(=O)Nc2c(I)c(C(=O)O)c(I)c(C(=O)NC)c2I)c(I)c(C(=O)O)c1I
5001,0.576655156196493,0.9356460017064442,0.034189116965894,0.0283944263846692,0.5009253565005074,0.0447984470781475,0.6409608522613728,0.0323044465888784,0.3524240978428141,1.0,0.1197218624515112,1.0,0.6322071091659678,0.3615484590088387,0.1486540006656055,0.4911276222185267,0.0089808708801662,0.4984761204763177,0.0310195578384008,0.0,0.8555029294240892,0.0,0.061285125128979,0.0479932923847291,0.0145070877644708,0.0,0.1399261023459459,0.4877820718937783,0.1988116658075325,CC/C(C)=N/O[Si](O/N=C(\C)CC)(O/N=C(\C)CC)O/N=C(\C)CC,2,2.181477694,CCC(C)=NO[Si](ON=C(C)CC)(ON=C(C)CC)ON=C(C)CC
7600,0.5890263331512415,0.7083632637482132,0.0365882143352006,0.37664795101401,0.3139284669216426,0.0363584774466237,0.0085785302134311,0.017230448603264,0.3472663778724915,0.4234620832273428,9.134120781371808e-05,1.0,0.7362066990687985,0.3593466719576224,0.1972401777918883,0.9601454196370808,0.0117884279237596,0.5628140306025442,0.0331962428835688,0.053162224019951,0.8558252474362742,0.0,0.0286571666498572,0.0365114503477506,0.0048356959214902,0.0,0.0348430661129857,0.4879123817095137,0.2454934704693157,NNC(=O)/C=C\C(=O)O,2,2.042405304,NNC(=O)C=CC(=O)O
763,0.4399115677512375,0.5136774282985921,0.00365407074566,0.3008626513842714,0.4280113563803355,0.011719501361781,0.0070737355685104,0.0134201716986649,0.3524254231372976,0.2365385996486493,0.1342182483131277,1.0,0.3997682948068288,0.3611719539101081,0.0893177329666687,0.9692336561002958,0.0,0.4929931334813474,0.0033153140209407,0.0578070073658518,0.8532392842849862,0.0,0.0066376612781863,,,0.0,0.0347525578090636,0.488240387078709,0.0,CCCCCCCCOCCCCCCCC,2,1.945126224,CCCCCCCCOCCCCCCCC
106,0.4423048713278525,0.7272256057229686,0.0104119242265286,0.2765965907820421,0.3394917832241124,0.0235816948864559,0.0075441087945988,0.013284044807376,0.3490558773952479,0.3924881228062782,0.0474637397507181,1.0,0.499055807033069,0.3604563662346325,0.1308306214778949,0.9656554356456732,0.0,0.4057270270071695,0.0094466694204486,0.0,0.8565161899685731,0.0051802694592421,0.011926647618588,0.0612533319278681,0.0145070877644708,0.0222143542724669,0.034840594285413,0.4879505342704852,0.0,COC(=O)C1CCCCC1,2,1.563949845,COC(=O)C1CCCCC1
793,0.4413918932142397,0.9375005525127929,0.0067578534808685,0.2528862500130002,0.3589373453092376,0.0118621935246749,0.0102532374374251,0.0064171610508044,0.3417698452742431,0.314651096803572,0.0496900265284907,1.0,0.4497614344806672,0.3583934636249581,0.137121464666508,0.955656049803345,0.0,0.5331284854114646,0.0061313553995079,0.0280895348853616,0.8546094541272633,0.0411818340187519,0.0056966107373915,0.0583700646296709,0.0072535438822354,0.0475453624127408,0.0348049523527094,0.4880212552052694,0.0,CC1=CCC(CC=O)C1(C)C,2,1.743029627,CC1=CCC(CC=O)C1(C)C
12310,0.9965230966547798,0.9361518284815188,0.0113541439854312,0.2758465501233212,0.4278298645993056,0.032587057488373,0.066132991942081,0.0101390340728975,0.3530514513518746,0.501074476478233,0.009205005846731,1.0,0.8128971106114149,0.3573565725672444,0.4207591872370822,0.9503457808411216,0.0119117249191058,0.5750412618591512,0.0103015391246565,0.0,0.9966165241810306,0.0503355446142821,0.0480672900202549,0.042623743686067,0.1100425340609896,0.0135230294167005,0.2040194033433542,0.4131886356125286,0.1602667219631466,FC(F)(F)c1nc2c(Cl)c(Cl)c(Cl)cc2[nH]1,0,5.279761473,FC(F)(F)c1nc2c(Cl)c(Cl)c(Cl)cc2[nH]1
4003,0.577572714161432,0.7564563211941184,0.2530137176111957,0.1139454226159937,0.7537078421429244,0.254567778184496,0.135916080477642,0.2582218497721756,0.3468283178447994,0.469650906409007,0.2507284370251638,1.0,0.6948048951942143,0.3572400727858079,0.1882529503176945,0.8450627303362878,0.181360897895496,0.4376831526038863,0.2498446507785418,0.2670271837012435,0.8576407720577067,0.1028610425965156,0.2568419202487923,0.0,0.0,0.0637636488570898,0.1745216061603737,0.4878764158635174,0.2140571950713969,Cc1c(N)nc(C(CC(N)=O)NCC(N)C(N)=O)nc1C(=O)NC(C(=O)NC(C)C(O)C(C)C(=O)NC(C(=O)NCCc1nc(-c2nc(C(=O)NCCCNC(C)c3ccccc3)cs2)cs1)C(C)O)C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(OC(N)=O)C1O)c1c[nH]cn1,2,2.624315695,Cc1c(N)nc(C(CC(N)=O)NCC(N)C(N)=O)nc1C(=O)NC(C(=O)NC(C)C(O)C(C)C(=O)NC(C(=O)NCCc1nc(-c2nc(C(=O)NCCCNC(C)c3ccccc3)cs2)cs1)C(C)O)C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(OC(N)=O)C1O)c1c[nH]cn1
313,0.4427622266004325,0.9687802895090428,0.0135157069617371,0.0290752098534372,0.3553408670616852,0.0208265225705754,0.1359650205242097,0.0148891583945819,0.3466990504619124,0.4706921977805274,0.0093124836373954,1.0,0.6569332617202627,0.3673756586756174,0.5829551046619861,0.845139211086367,0.0159671179402375,0.5423135903150587,0.0152727142113108,0.0,0.8550197610680247,0.0,0.0514488815698931,,,0.0,0.2040545631134101,0.4879911230250232,0.0,O=S(=O)(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl,2,2.741888549,O=S(=O)(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
3749,0.3447072656809182,0.5084062396768333,0.0,0.2893506206297154,0.2904098105702824,0.0,0.0660639924349107,0.011950590455684,0.3524253841525919,0.2108957090216188,0.0379892600421372,1.0,0.5048191033865701,0.3614680232539404,0.151011489007064,0.9705885601652396,0.0,0.7336991059348175,0.0,0.0514471734594843,0.3103331441772129,0.0,0.0113226712470995,,,0.0,0.2040105669069732,0.7925403175362145,0.0,ClCCCCCCCl,2,1.763198399,ClCCCCCCCl
12517,0.5748521974955738,0.7631506779025746,0.030190621350383,0.2587363002208843,0.5643543942283424,0.058740198971799,0.0117558450553125,0.0823619208287338,0.3490915211720894,0.430636098920085,0.0471790688757121,1.0,0.5838877279462966,0.3566160535003752,0.177674168412262,0.9469483127307876,0.0,0.3762710813977731,0.0273917494297875,0.2368200434115689,0.8565863608489207,0.0859193939266992,0.0532338693809968,0.3569489288879128,0.2730649883207501,0.0424526882327421,0.0348469767900478,0.4879213539061747,0.1177904049279236,COc1cc2[nH]c3c(c2cc1OC)CCN1CC2C(C)OC=C(C(=O)OCCN(C)C)C2CC31,2,2.300643579,COc1cc2[nH]c3c(c2cc1OC)CCN1CC2C(C)OC=C(C(=O)OCCN(C)C)C2CC31
5122,0.5959615995937921,0.936825579844628,0.0246679467131178,0.2666076422825393,0.4953394109032113,0.0343675026457437,0.0660693394458892,0.0278369569070141,0.3545067329850891,0.4053019212068925,0.0375115899470802,1.0,0.7349681396237787,0.3567606486652528,0.2740373960455414,0.9474520073310494,0.0057442031551818,0.3790760503823678,0.0223810635584849,0.0455362232165648,0.8558104326769013,0.0769879393392727,0.0528569092628913,0.1561577012293287,0.0794975898013985,0.035581338105194,0.2040105808838198,0.4879883598923376,0.1684971383674991,C[C@H]1CO[C@@](Cn2cncn2)(c2cc3cc(Cl)cc(Cl)c3o2)O1,2,2.549239974,CC1COC(Cn2cncn2)(c2cc3cc(Cl)cc(Cl)c3o2)O1
11532,0.4408483088204118,0.7405565499501562,0.0219244244739602,0.3214907630628507,0.5092303260184237,0.0703170081706861,0.0109171407313,0.0534929605427216,0.6254127053746839,0.3884064128050709,9.134120781371808e-05,1.0,0.5471564197897221,0.3574501660944926,0.1940822604968647,0.9509628497572294,0.0,0.3836533535248868,0.0198918841256442,0.0,0.8543790998692339,0.0207210778369684,0.0405358350538137,0.1949986468414629,0.0209228410947199,0.012091962873991,0.0348021757430277,0.4881869712337789,0.0,c1ccc2c(c1)OCCOCCOc1ccccc1OCCOCCO2,2,2.141818664,c1ccc2c(c1)OCCOCCOc1ccccc1OCCOCCO2
10185,0.4413917233143443,0.5237778890552275,0.0067578534808685,0.3101322272860289,0.2904098105702824,0.0118621935246749,0.0087455063671205,0.0064171610508044,0.3417751227346504,0.3385353896048214,0.038731355634728,1.0,0.463089744505385,0.3592435395960943,0.1282523216128264,0.9597394341401434,0.0,0.539578534673032,0.0061313553995079,0.0,0.8546100062573943,0.0,0.0056613356235497,,,0.0,0.0348049452871874,0.4880212783007334,0.0,CCCCC=CC=O,2,1.935941111,CCCCC=CC=O
12257,0.4400302904494431,0.9378595635026908,0.00730814149132,0.0145627198446222,0.4528962442387746,0.0229117316498673,0.1437325241555841,0.0189739154899213,0.351463186122635,0.3627190796147459,0.029998971518738,0.9166373038121391,0.731855353619862,0.3574575768624729,0.23764543702763,0.823120488642899,0.0054260711863822,0.3942758035482592,0.0307681255724573,0.0489296602226068,0.8536519237218144,0.0161929921688284,0.0448869810654473,0.0823678971122086,0.0239506741958061,0.0052359735152472,0.2040105903484499,0.4882050592232829,0.0,CCCOP(=S)(CC)SCOc1ccc(Cl)cc1Cl,1,3.657805951,CCCOP(=S)(CC)SCOc1ccc(Cl)cc1Cl
2422,0.4423640066085161,0.7399262112132274,0.0375423108137532,0.2614391047917011,0.5023875015157735,0.0616266582411716,0.0093827813992962,0.0397702057026231,0.3472332718721023,0.3936357230596035,0.1325410579078948,1.0,0.5023208548752465,0.3589256392588263,0.1354574818286629,0.9582243781199724,0.0180424646224692,0.5217218909817308,0.0340618882563172,0.1079578725763962,0.8558233403498281,0.0368035844001598,0.0288834033402204,0.2384055502377614,0.0644155226671887,0.0316912782441449,0.0348476663114776,0.4879074303700076,0.0,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O,1,3.1916654660000003,CCCCCC(O)C=CC1C(O)CC(=O)C1CCCCCCC(=O)O
5360,0.4408871246671246,0.7071976073867251,0.0109622122369801,0.2814479282652946,0.3344921295487252,0.035158504085343,0.0059462060203663,0.0341530415696528,0.3524256036606187,0.3154030220421032,0.0380708090083559,1.0,0.5066633932679988,0.3618692300756515,0.0991380878824326,0.972491868207896,0.0,0.4889868315856364,0.0099459420628221,0.1214004463817151,0.854038599072476,0.0,0.0184791061596804,0.0258174941318504,0.0072535438822354,0.0,0.03479322185666,0.4881286554556888,0.0,COC(C)CC(OC)OC,2,2.000592349,COC(C)CC(OC)OC
3013,0.576076710466807,0.934973315996023,0.0165878184445456,0.0948151990703511,0.4325807992716484,0.0238309007783555,0.139048913724246,0.0385516257258872,0.3490796684483747,0.491960422875057,0.0377457108392592,1.0,0.7313716667729291,0.3611231621813672,0.2149531227827123,0.835613930180288,0.006048062309157,0.5465229771883053,0.0513999389378782,0.1499681499732458,0.8568505602440224,0.0063445084526332,0.0522586104938184,0.0163284169869357,0.0048356959214902,0.0365019088063243,0.1753683665956945,0.4876758840711404,0.1505955637989194,CN(SSC(C)(C)C)C(=O)ON=C1SCCS1,0,4.746671723,CN(SSC(C)(C)C)C(=O)ON=C1SCCS1
4879,0.5742609268645757,0.939091462594982,0.0719016607612977,0.2488942306750736,0.5523360124602968,0.0987570325603943,0.011618517773133,0.0745086501739948,0.3471673007048304,0.4302966375392448,0.0452273302842094,1.0,0.6336886891466541,0.3568335986983239,0.2158540572947967,0.947927514392266,0.0744116354329642,0.5369677059635655,0.0652358973437976,0.0761597813331232,0.8560087316670363,0.0580818025193059,0.0595935324057961,0.166740365378719,0.3663836139577404,0.0201101714389705,0.0348440616295752,0.4879710466838682,0.0729925394743049,CN(C)C1C(O)=C(C(N)=O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)C3CC12,2,2.740939604,CN(C)C1C(O)=C(C(N)=O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)C3CC12
5752,0.9965237192975048,0.9367741823203384,0.0140659949721886,0.2566502107748358,0.5105412645172914,0.06788825373661,0.0109471218905532,0.0179292836157959,0.3490449650578528,0.4659043872343373,0.1059830904902612,1.0,0.5826821742549618,0.3572616215587916,0.1712841577723298,0.9500826754367908,0.0231372754943815,0.3955364485718395,0.0127619834413893,0.0,0.9966184598291457,0.0280470851629757,0.036051867059658,0.1279620407234375,0.0362339145096715,0.018871444856078,0.0608763563246368,0.4131882540354208,0.0,CC1CC(OC(=O)C(C)(C)Oc2cccc(C(F)(F)F)c2)CC(C)(C)C1,3,1.695979895,CC1CC(OC(=O)C(C)(C)Oc2cccc(C(F)(F)F)c2)CC(C)(C)C1
12523,0.5887902947288481,0.7638978290500187,0.0057997980957659,0.3161314466989214,0.5391862670508129,0.0,0.012055624141503,0.0676240390555446,0.3524253808248068,0.3535883686735015,0.0409576424125007,1.0,0.4831767529220871,0.3564305711060511,0.1575413898395299,0.9460698058072782,0.0,0.4573591160651989,0.005262118137246,0.1895387345118759,0.7275207295557947,0.048860747239152,0.0292491321701171,0.2538944940780792,0.0575264994862477,0.0277927966693122,0.0183821412404383,0.5302227875314258,0.1835202005698802,CCN(CC)CCN(CCN(CC)CC)n1cc(-c2ccccc2)c2ccccc21,2,2.706096613,CCN(CC)CCN(CCN(CC)CC)n1cc(-c2ccccc2)c2ccccc21
1326,0.5740524598849108,0.7272199343147182,0.0080405392030721,0.1184886004580621,0.3351379845165776,0.0118621935246749,0.1356451250508321,0.0293595279420268,0.3491298602111314,0.3605964166972564,0.0307410671113289,1.0,0.5898481119876883,0.3636208521953394,0.1288886657671243,0.8493825239302025,0.0,0.5081432320919863,0.0163826080709757,0.0572634389105794,0.8556493143737585,0.0,0.0190554034842388,0.0193631205988878,,0.0,0.1745016941342378,0.4880208874483932,0.1304592433760213,CCSC(=O)N(CC)CC,1,2.605493595,CCSC(=O)N(CC)CC
7752,0.4416031090023515,0.7552378407706222,0.0424473960292167,0.2708889985613665,0.3742181159472136,0.0741180564755516,0.0083141742081875,0.0455768345780879,0.3491151477240853,0.4991202026619245,0.0181052058123334,1.0,0.6121723106584304,0.3596357802799902,0.2008973728073657,0.9613032526553286,0.0360332886338901,0.4315702831619147,0.0385122393635171,0.0,0.8556707917505316,0.0394919525275693,0.0355036181403548,0.0259059694501715,0.088255949006193,0.0120561007459691,0.0348214339770014,0.4879913618285216,0.0,O=C1C(O)=C(O)OC1C(O)CO,3,0.990546035,O=C1C(O)=C(O)OC1C(O)CO
6007,0.5732477399344351,0.9410122627531058,0.0354797205011975,0.0322117388815579,0.3876385876116717,0.0438100100060423,0.1359165779241856,0.0203614951737892,0.3457590472109871,0.4559119422850595,0.0073150520623366,1.0,0.7426411529192114,0.3574313762770285,0.2248582769916804,0.8461934924210709,0.0100431069485116,0.3752747570406062,0.0352005172320899,0.0265388823119662,0.8550596634925713,0.0132021622020601,0.0360264338695412,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.1745516891275453,0.4879394692557122,0.0849126265074038,COc1ccc(N)c(S(=O)(=O)O)c1,3,1.30796431,COc1ccc(N)c(S(=O)(=O)O)c1
5493,0.6057925856468593,0.7515584615096124,0.0208555197054573,0.2516986079580663,0.4653536801132604,0.0,0.066027357620551,0.0244930014565339,0.3548188347486707,0.3434975299215886,0.0452268635056149,1.0,0.6391447709470014,0.3574486779440093,0.2582792669157047,0.950930325942123,0.0,0.5011859629212422,0.018922073957005,0.0737516034794944,0.7428012821608485,0.1624422835022055,0.0409028151353007,0.1598168185086766,0.1571806823703063,0.121285731154454,0.2040017857664321,0.5239147319868599,0.3471765798663556,Clc1ccc(N2N=NC3C4CC(C5N=NC45)C32)cc1,1,3.02067713,Clc1ccc(N2N=NC3C4CC(C5N=NC45)C32)cc1
9660,0.5747161559821332,0.7434797934931019,0.005103030542964,0.1110937072105492,0.4033859095323172,0.0,0.1359675573874911,0.0109162783949594,0.3527091220371867,0.3551622645654801,0.0356604146168907,1.0,0.5805189942685842,0.3574128357226122,0.2311623423963687,0.8440007345775172,0.0,0.55807951239715,0.023860922038038,0.0251673370741379,0.7167124605970796,0.0357385727290172,0.0204660227096425,0.0920033089140115,0.0274166778706938,0.0415041006689608,0.1745233823736303,0.5354241332834635,0.0923767605414916,CCCCSc1nc2ccccc2s1,2,2.245213346,CCCCSc1nc2ccccc2s1
2262,0.5737698522975354,0.7270080911359715,0.0536471426591975,0.2841344718735506,0.3957693801071177,0.0482206709712987,0.0062525110667756,0.0359255310744551,0.3468396177471149,0.4214868716827375,0.0279555612722805,1.0,0.6908912265015072,0.3615750278070647,0.1589856999232743,0.9710787413038948,0.0236488535806915,0.5526565419595582,0.048673694797148,0.0280895348853616,0.8559962027957095,0.0,0.0405277230226422,0.0676609755660857,0.0326348087563877,0.0,0.0348487475233512,0.487900899373507,0.2398744388976739,NCC(=O)N[C@@H](CCC(N)=O)C(=O)O,3,1.599498529,NCC(=O)NC(CCC(N)=O)C(=O)O
4828,0.5813368258814064,0.777043911014649,0.0190542172252023,0.3076913771439851,0.4710477146017969,0.0238366412700373,0.0124450403907214,0.0101084079204228,0.3491311703308516,0.5151759416738562,9.134120781371808e-05,1.0,0.597425577273263,0.3559166025126827,0.2832467886596219,0.9436427572970236,0.0,0.5680295219268556,0.0172877642283723,0.0480061007538549,0.855668852438495,0.0457147621931705,0.0265400032373451,0.2486166438709177,0.1007608521160168,0.0196682746855979,0.0349014659759613,0.4858830995477421,0.1367603152473273,O=[n+]1c2ccccc2n(O)c2ccc3ccccc3c21,2,1.756051396,O=[n+]1c2ccccc2n(O)c2ccc3ccccc3c21
2989,0.5732471537426156,0.7120931167073852,0.0139551455887883,0.3424493076405764,0.3393856085403106,0.011719501361781,0.0106905681039414,0.0067413735579888,0.3526675791855258,0.3400517877267895,0.0103079165089854,1.0,0.5601210081160086,0.35743406665199,0.1718322599299265,0.950975948755594,0.0,0.3794143536692352,0.0126614105350119,0.024880933399369,0.853598537783952,0.0125062767852494,0.0123323071773451,0.0777091382754388,0.0048356959214902,0.0060459814369954,0.0347526180788746,0.4882403635154518,0.1098376189724775,CCOc1ccc(N)cc1,2,2.40490337,CCOc1ccc(N)cc1
11468,0.4422526271611289,0.7268218285298031,0.0147667214315406,0.2779536780036141,0.3203385613453064,0.0244962839219488,0.0090874342632366,0.0112589689847476,0.3473836763614591,0.3970744316196422,0.0285147803335563,1.0,0.5299655822266747,0.358960734683708,0.1652597323931305,0.9584155366821092,0.0059250464290919,0.5806494739465731,0.013397747885275,0.0,0.8556552412050757,0.0051802694592421,0.0113221428482595,0.0612533319278681,0.0145070877644708,0.0148095695149779,0.034838537315865,0.4879530570962755,0.0,O=C(O)C1CC=CCC1,2,1.471494869,O=C(O)C1CC=CCC1
11648,0.5775590290477945,0.9369229510901548,0.0501553870820879,0.2653683480607617,0.6321841243234194,0.0379022711918217,0.0124358159130658,0.029399350004607,0.3489024001359895,0.4861477186195539,0.2062829050152752,1.0,0.5423486023988993,0.356605420956188,0.1714867747440274,0.9468780136638788,0.0169426719749202,0.4823469046195127,0.0455056482462599,0.0,0.8561535361598032,0.067005999851932,0.0578449169611205,0.301891763642764,0.4321190125024085,0.0142144009963945,0.0348361286593309,0.4879700490945776,0.0823131417654012,Cc1cc(C(C)(C)C)c(O)c(C)c1Cn1c(=O)n(Cc2c(C)cc(C(C)(C)C)c(O)c2C)c(=O)n(Cc2c(C)cc(C(C)(C)C)c(O)c2C)c1=O,2,2.203979157,Cc1cc(C(C)(C)C)c(O)c(C)c1Cn1c(=O)n(Cc2c(C)cc(C(C)(C)C)c(O)c2C)c(=O)n(Cc2c(C)cc(C(C)(C)C)c(O)c2C)c1=O
3920,0.4403886569004516,0.9378584861167486,0.00730814149132,0.0157207746500149,0.3828812550731334,0.0223844605761725,0.1437070214968115,0.0243758801234471,0.3516075782880299,0.3749622493028567,0.0307410671113289,0.9076109973882966,0.6665325285124131,0.3637467137016081,0.1716248379501015,0.8234937312962484,0.0056513233957859,0.5303415144869701,0.0398556060415581,0.0222451392629143,0.8535562568158208,0.0,0.0391045994441225,,,0.0,0.1749167047652282,0.4882731090911046,0.0,CCOP(=S)(OCC)SCSCC,0,5.269489594,CCOP(=S)(OCC)SCSCC
7064,0.5766054427991112,0.7140414002724756,0.0194026010016033,0.3607876711927891,0.2987411711330998,0.0128832962891735,0.0093648648872771,0.0101084079204228,0.3490530421860072,0.353543031926943,9.134120781371808e-05,1.0,0.6731366453016034,0.3584793871011789,0.2104327724422574,0.9566656615600876,0.0,0.5517420365926751,0.0176038505055584,0.0542193706370654,0.7276836564923482,0.0146520146520146,0.0185359268084257,0.0365114503477506,,0.0054076901935295,0.0347619666859578,0.4876997318741795,0.2995081137013555,N=c1ccn(O)cc1,1,3.166789164,N=c1ccn(O)cc1
5853,0.5737666049023693,0.7410498406195757,0.0575783368633583,0.2859880380634242,0.5334377851626542,0.0758045423836435,0.0112298011786212,0.0574992336954611,0.3543467830893312,0.3918273678669672,0.0560031246466569,1.0,0.5879363314682722,0.3572207852541816,0.1672489304066632,0.9498328014810326,0.0121174181933772,0.6278173982430244,0.0522404410840322,0.0572634389105794,0.7131545860214948,0.0308336656798019,0.0484088022615437,0.2437958098922733,0.0640982847469625,0.0104719470304945,0.0347824469861798,0.4882579967417848,0.0833545960155773,Oc1ccc(C(O)CNCCCCCCNCC(O)c2ccc(O)c(O)c2)cc1O,3,1.748710934,Oc1ccc(C(O)CNCCCCCCNCC(O)c2ccc(O)c(O)c2)cc1O
911,0.1232478550088069,0.5125197009407851,0.0,0.307167781737039,0.211111965644261,0.0,0.0071082892560772,6.257541731269304e-05,0.6564850535929166,0.1869395767259435,0.0474637397507181,1.0,0.3578440242395344,0.3620777585232892,0.0947694261449322,0.9736762953065116,0.0,0.7628529013025488,0.0,0.0,0.3128778432033077,0.0,0.0,,,0.0,0.0017580720825748,0.7935479172665092,0.0,C1CCCC1,3,0.885083648,C1CCCC1
10553,0.5742294321585739,0.7528116834725993,0.0012826857222035,0.1140048842266938,0.4687359536434181,0.0,0.1358736116675647,0.0258805895575799,0.3530544946218675,0.3164131604586382,0.0285147803335563,1.0,0.4976753699907932,0.3567017566737177,0.2032559446258802,0.8450318937671563,0.0,0.531174586954624,0.0113072681884305,0.0499680536947209,0.7117736773658259,0.0293228503310824,0.013421017789258,0.2680477934566533,0.0847490548143754,0.0328610791189707,0.1745125509952267,0.5355400101666403,0.062296883534229,CN(C)CC/C=C1\c2ccccc2CCc2sccc21,2,2.607,CN(C)CCC=C1c2ccccc2CCc2sccc21
4141,0.5737822323462158,0.7476398033017788,0.0598824204754646,0.3347769889155378,0.569766970032415,0.0961559576168096,0.0115985543976468,0.0487726977366958,0.346850705988665,0.4360946358000995,9.134120781371808e-05,1.0,0.6278189788561824,0.3570069829673657,0.2525276157658928,0.948813451555654,0.0291086391123977,0.3761479583235901,0.0543309207808767,0.0,0.8562888058072506,0.0315089004272617,0.0607999925255068,0.3870988436382043,0.2249466956969125,0.0173279363892382,0.034879003280109,0.4878636936754643,0.0708565471094141,COc1ccc(C=C(C(=O)Nc2ccccc2C(=O)O)C(=O)Nc2ccccc2C(=O)O)cc1OC,3,1.690610678,COc1ccc(C=C(C(=O)Nc2ccccc2C(=O)O)C(=O)Nc2ccccc2C(=O)O)cc1OC
2666,0.4426810913009487,0.9382332392759468,0.0607177497575169,0.2499214409778613,0.6187972763562988,0.1327155632844568,0.0087984287065775,0.1068283948357671,0.3471711734614219,0.4046160685078531,0.2542767506128697,1.0,0.5162433542174624,0.3601521103372824,0.1362662538384073,0.9641776545867674,0.0591405488457904,0.4909911554453866,0.0550888094682207,0.1649509111446837,0.8558445397907017,0.133454791824113,0.0691775851028519,0.2745486183343738,0.2319208522227568,0.090006049024223,0.0348769306162811,0.4878969269816345,0.0,CCC1(C2OC(C3OC(O)(CO)C(C)CC3C)CC2C)CCC(C2(C)CCC3(CC(O)C(C)C(C(C)C(OC)C(C)C(=O)O)O3)O2)O1,1,3.826645492,CCC1(C2OC(C3OC(O)(CO)C(C)CC3C)CC2C)CCC(C2(C)CCC3(CC(O)C(C)C(C(C)C(OC)C(C)C(=O)O)O3)O2)O1
1436,0.440935745538684,0.9356428257209972,0.0219244244739602,0.0270376240468951,0.4519146693751984,0.0680097217182548,0.6409655520261275,0.0765412074899407,0.3524254231748897,0.5171714556969584,0.0090099292263076,1.0,0.6248656720352121,0.3640395637626635,0.1484768948112764,0.4909025737267344,0.00873915549145,0.4870486639317307,0.0198918841256442,0.1454759490475863,0.8542622658507887,0.0,0.0522518685380591,,,0.0,0.2040017859013453,0.4881716635953369,0.0,COCCO[Si](CCCl)(OCCOC)OCCOC,2,2.5573646780000003,COCCO[Si](CCCl)(OCCOC)OCCOC
8122,0.5744443128275398,0.9378619605543383,0.0213622597438587,0.02089343183981,0.4087584227363716,0.0350185509734464,0.1429087753143378,0.0496311857538819,0.3490962442108288,0.4044352099992914,0.0103079165089854,0.8852301914624817,0.7563103582212526,0.3636817576524723,0.1673023032581952,0.8270245997466853,0.0065931490940592,0.5023337239008289,0.0459582263249582,0.1194707132414817,0.8535451854194371,0.0,0.0504494385387232,0.0169152438915214,,0.0,0.1748349673383155,0.4882053236310956,0.1705468134299415,CCN(CCO)C(=S)NP(=S)(OC)OC,0,4.204649754,CCN(CCO)C(=S)NP(=S)(OC)OC
8802,0.1109449039942409,0.504191199226091,0.0,0.0948976507321367,0.2363822512865371,0.0,0.1390721291028847,0.0116935227170212,0.3524214291955359,0.1852530749519506,0.0205244918101572,1.0,0.5061179535012578,0.3637786980519535,0.1471793396301293,0.8350344993868971,0.0,0.6882697138076217,0.0181749609382015,0.0503346741482759,0.2871943903080287,0.0,0.012560646127729,,,0.0,0.1753677478092586,0.796215769266438,0.0,CCSSCC,2,1.779781249,CCSSCC
4302,0.4394219104749028,0.5243764468337224,0.008008867950672,0.3020504758842241,0.3794758796189357,0.0126340903972739,0.0089158212886084,0.0119034857091006,0.352425423078561,0.2313214306341497,0.0861037541776324,1.0,0.4180255570060848,0.3591375596408127,0.1000616093512354,0.9592957502361285,0.0,0.6482366929698701,0.0072663924857671,0.0289035036829259,0.7110141160411992,0.0,0.0056717517997601,,,0.0,0.034735310912439,0.4883122553340179,0.0,CCCCC=CCCCCCCO,3,1.265536103,CCCCC=CCCCCCCO
12024,0.6008739176377234,0.7294934544239854,0.0270789208020744,0.3174738052783478,0.376118506970136,0.0347630794838803,0.0054724334423228,0.0319809099659339,0.3548206131768704,0.5505776460470044,9.134120781371808e-05,1.0,0.6858145270033529,0.3620973153373955,0.163469806092271,0.9739664959640418,0.0,0.4990803114378183,0.0245685242721933,0.0,0.8572573508623829,0.0196212739962895,0.0404899684167161,0.0194734140199131,,0.0158111743450162,0.0348572173343665,0.4868723837115248,0.4270531176081051,Nc1c[n+](N2CCOCC2)no1,2,2.352068365,Nc1c[n+](N2CCOCC2)no1
6,0.5755421329407484,0.7287765521564085,0.0253924266117698,0.2945833240173819,0.4673076236199796,0.032785499766545,0.0092469354146533,0.0126270689313738,0.6276019049183384,0.3874199723268151,0.0091894783864338,1.0,0.6286337819742953,0.3591328439553989,0.261264373660608,0.9593236563830522,0.0061200600423294,0.3718524142722084,0.0230383793394515,0.0,0.8555525872197111,0.0230495558237507,0.0336589914203045,0.1589168419624955,0.0282041185673433,0.0148095695149779,0.034827408342019,0.487964872280188,0.1283805102861401,C(=NC(N=Cc1ccco1)c1ccco1)c1ccco1,1,2.8265153560000003,C(=NC(N=Cc1ccco1)c1ccco1)c1ccco1
12405,0.5740540682785797,0.9391101875841498,0.0080405392030721,0.2587506102946241,0.4932546039268676,0.0118621935246749,0.0115781867172571,0.0237109033340348,0.3491647292088605,0.3576285988779084,0.065853480106604,1.0,0.4850180323294981,0.3568981169504467,0.1877153072664497,0.9483359838739888,0.0053748415262029,0.4986314075133154,0.0072951276018749,0.0550633054280542,0.8556562724575913,0.0239266397341458,0.0132079304036038,0.2234967012272274,0.0345428495674741,0.0437662797783587,0.0348051560590684,0.4880207571544341,0.0593828129631997,CCC(C(=O)N1CCCC1C)(c1ccccc1)c1ccccc1,1,2.974538534,CCC(C(=O)N1CCCC1C)(c1ccccc1)c1ccccc1
1967,0.5749436683069018,0.7496927387074859,0.0267740849977236,0.2845908593577714,0.4277629212226271,0.0244962839219488,0.0087981731322875,0.0402965933036038,0.3472790113482954,0.4091809304186509,0.0381721365734523,1.0,0.6306335040840774,0.3591365590482423,0.1839229495940534,0.959428711524417,0.0058540170600438,0.4950072957489005,0.0242919487796555,0.084386735490483,0.8556563431532105,0.0282886979555156,0.0317891532433408,0.094856539227926,0.0668855020008918,0.0112531193994426,0.0348064237098181,0.4880121500033563,0.2374422262259722,CC1CCC=C2N(C)C=C(C(=N)O)C(=O)N21,2,2.469841645,CC1CCC=C2N(C)C=C(C(=N)O)C(=O)N21
6209,0.5912152358945788,0.7033803512482313,0.0129337476988855,0.4401620864466574,0.204328640270571,0.0,0.0002061171697183,0.0193747825076058,0.3417757361965308,0.2231115149584242,9.134120781371808e-05,1.0,0.6569332617202627,0.367089908721287,0.1127462857802568,0.9989577215622226,0.0,0.5560980840287172,0.0117347030405344,0.0616637058756298,0.8585996215861178,0.0,0.0178882186340135,,,0.0,0.0349000251628745,0.4858770148599171,0.4652142095615916,CN(C)N=O,0,3.319490208,CN(C)N=O
2663,0.5815883816489211,0.7655468517746025,0.0437736297234703,0.2806720241216545,0.5612111880112096,0.0476246821355519,0.0113651596178127,0.0298316425904201,0.3472057909909396,0.4318671053965732,0.124184549543271,1.0,0.5838877279462966,0.3570295154711473,0.177674168412262,0.9490340465245048,0.0166858823282483,0.4143807784075372,0.0397155223505324,0.1515365218363788,0.9952021598344392,0.0362306030064083,0.0497937399708049,0.29943408770074,0.2597373258148649,0.024239653555843,0.0349631616411818,0.4852849461786385,0.1102677131688457,CCCCCCCCOC(=O)C1=C(C)NC(C)=C(C(=O)NC2CC2)C1c1ccccc1[N+](=O)[O-],0,3.973,CCCCCCCCOC(=O)C1=C(C)NC(C)=C(C(=O)NC2CC2)C1c1ccccc1[N+](=O)[O-]
1896,0.5738578964378196,0.748208280540504,0.0302381282289831,0.2800659697367638,0.4564086360689581,0.0235816948864559,0.0660273590979046,0.0325608422051133,0.3491294204649354,0.3937857783565054,0.0279555612722805,1.0,0.6617288808774621,0.3572253957124945,0.1910695186018622,0.9497982662078542,0.0,0.3765903198645807,0.0274348521039492,0.0529704682847307,0.8556617940081647,0.0223858127279747,0.0372994011858595,0.1437677806402377,0.0894159678076787,0.0202424066234883,0.2040017858408458,0.4880091117839493,0.1904118898443178,COc1cc(N)c(Cl)cc1C(=O)NC1CCNCC1,2,2.046409465,COc1cc(N)c(Cl)cc1C(=O)NC1CCNCC1
2711,0.4401864552198908,0.704523880405544,0.0153170094419921,0.2835610123162637,0.3505407500035531,0.0360730931208359,0.0055613872387172,0.037601898605677,0.3524240746596691,0.3174451513779012,0.0487549317158487,1.0,0.4980939568476694,0.3622399365674396,0.0986861573578636,0.974321419074179,0.0060587090966886,0.4963934683146894,0.0138970205276485,0.0289035036829259,0.8534681973190422,0.0,0.0185869552630582,0.0338304877830428,0.0048356959214902,0.0,0.0347682705657821,0.4881905846920052,0.0,CCOCC(O)COC(C)C,3,1.335067228,CCOCC(O)COC(C)C
5800,0.5732475100933871,0.7401196050613921,0.0250677962746689,0.3153643598378095,0.3869077636014173,0.0244962839219488,0.0109807531164459,0.0110708833688522,0.3491345144959454,0.3647622969954189,0.0292568759261472,1.0,0.5828220061871573,0.3571989181472476,0.1827685576388846,0.9497852289346208,0.0,0.5279443861861033,0.0227438443993462,0.0524282837148027,0.8556420308712677,0.0154168328399009,0.0174982316722964,0.1205109022544752,0.0426752498792811,0.0052359735152472,0.0348063066398093,0.4880126248752493,0.0843730242462503,CCCC(=O)c1ccc(N)c(O)c1,2,1.709316005,CCCC(=O)c1ccc(N)c(O)c1
1644,0.57515822397431,0.7320166672280911,0.0051901264870642,0.2753815601140063,0.5323561499954629,0.0230189902985977,0.011303195080879,0.0067413735579888,0.3524355910457727,0.449326666248714,0.1331914818455309,1.0,0.4530999257489377,0.3570183277641945,0.1491264058224085,0.9489260183832344,0.0,0.5084966386896514,0.0047089671521703,0.0530777646239325,0.8533597824131759,0.0199841225153863,0.0142177547378398,0.3219690273629139,0.0507696226110355,0.0352416337297921,0.0347526190967556,0.4882402486741819,0.0478821753860651,CCCCC(CC)COC(C[n+]1ccccc1)c1cccc(C2CCCCC2)c1,1,3.198242385,CCCCC(CC)COC(C[n+]1ccccc1)c1cccc(C2CCCCC2)c1
12568,0.5740533818515596,0.7480380178217461,0.0197034778994041,0.3223947854077693,0.4350486804865517,0.0362157852837298,0.010921886224516,0.0427390015995629,0.3491396725898239,0.3849792211130483,0.0205244918101572,1.0,0.5687860323881437,0.3572527305144299,0.1637635427414873,0.950018915592716,0.0,0.3840093269251388,0.0178768341085828,0.0572634389105794,0.8556710629128557,0.0094099417609976,0.0252569179112061,0.1194424403234233,0.0345428495674741,0.0060459814369954,0.0348085883252773,0.48800497873684,0.0775240359730201,CCN(CC)C(=O)c1ccccc1OCCO,2,2.500234645,CCN(CC)C(=O)c1ccccc1OCCO
7525,0.5747572683113595,0.7518220370833534,0.0175656683623983,0.3189267147867362,0.4462204264129741,0.0118621935246749,0.0112150642431423,0.0248529668182516,0.3491189807513703,0.398249834663543,0.029998971518738,1.0,0.5685291446011804,0.3569953395935408,0.1769801174696403,0.9488619806527226,0.0,0.485094321335616,0.0159372137713043,0.0843445057924737,0.8556468719241324,0.0277486717965912,0.0262616631535691,0.1098577222805025,0.0596824975372054,0.0263103603905137,0.034805228828611,0.4880204218666217,0.2131084299348896,Cc1cccc(C)c1NC(=O)NC1=CCCN1C,2,2.470665485,Cc1cccc(C)c1NC(=O)NC1=CCCN1C
3953,0.5815765124713173,0.736058713191835,0.0379025713098042,0.2953221159334007,0.4724545076064425,0.0593441834973329,0.0111359267368047,0.0294488563529695,0.3471857262650321,0.4520130523304569,0.0589715070170204,1.0,0.6267906501022285,0.3570660526299662,0.200530341798221,0.9491463906050184,0.0167369004751411,0.4146817385662539,0.0343887502020437,0.0530777646239325,0.9952017247439644,0.0103605389184842,0.042737997042708,0.1152066044856359,0.0992852585550826,0.0052359735152472,0.0349652527442527,0.4852841154794727,0.0602203444932109,CC(C)OC(=O)c1cc(C(=O)OC(C)C)cc([N+](=O)[O-])c1,3,1.6640702369999998,CC(C)OC(=O)c1cc(C(=O)OC(C)C)cc([N+](=O)[O-])c1
943,0.3447270483955513,0.7143202839410485,0.0,0.2980026352145359,0.4144234112673308,0.0,0.0660677338212551,6.257541731269304e-05,0.3544952102289387,0.3133948211443572,0.0095658209163945,1.0,0.5108180562501596,0.3570403432816879,0.2913941582665291,0.948929692901922,0.0,0.6005252364967953,0.0,0.0439456013476431,0.5771790548205596,0.0250125535704988,0.0116970727645728,0.184745215781872,0.0222338363809502,0.012091962873991,0.2040105739345967,0.7854509557279212,0.0,Clc1ccc(Cc2ccc(Cl)cc2)cc1,2,2.37498467,Clc1ccc(Cc2ccc(Cl)cc2)cc1
2210,0.5769656600409878,0.710998413438837,0.0094182386824758,0.3144926571837337,0.3502365945512978,0.0,0.0098225142798054,6.257541731269304e-05,0.3252485632102891,0.3208052003281719,0.0496900265284907,1.0,0.4554610625132194,0.3583463659470312,0.1494813004084573,0.9554896653607142,0.0,0.5109368927336806,0.0085451051525655,0.0265811120099755,0.7230446936224584,0.0,0.0056557998619832,0.059901640474699,0.0036267719411177,0.0,0.0177823959441551,0.5348788055525578,0.0967817549113201,CC(C)=CCCC(C)=CC#N,2,1.682514816,CC(C)=CCCC(C)=CC#N
9493,0.5759167197584267,0.7438963903176242,0.0113541439854312,0.1184753975534002,0.4683345666617058,0.0,0.1356452141234726,0.0159545077227518,0.3417837287461895,0.3606381498852877,0.017174590585553,1.0,0.5480501300693064,0.3569952058871103,0.2446752277517614,0.8493932770261178,0.0,0.5643739776160851,0.0193890195937572,0.0251673370741379,0.7167857475240987,0.0436353998395053,0.0204668664769442,0.2041714096828205,0.0531290427330158,0.0266929880950906,0.1745016981970978,0.5352411421536774,0.1298074970257149,C=CCSc1nc2ccc(Cc3ccccc3)cc2[nH]1,2,1.90370377,C=CCSc1nc2ccc(Cc3ccccc3)cc2[nH]1
4730,0.996524112120958,0.9361868766590492,0.0354401314356974,0.2288628998541167,0.5125500438577106,0.0569486449372152,0.209179573333575,0.0171407645688189,0.3468509032879188,0.4990224554468952,0.009205005846731,1.0,0.8958231978798836,0.3572031417053274,0.3283280302358262,0.9499540618792692,0.0383619749928915,0.5008992649884745,0.03215459492466,0.0989105973139733,0.9967238864307468,0.0263181798854144,0.0720615255989943,0.161053293552056,0.1048211832590887,0.0097704595929938,0.59089654412768,0.4131880848242496,0.1495728902415508,CN(c1ccc(Cl)cc1Br)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1C(F)(F)F,0,5.0044035430000005,CN(c1ccc(Cl)cc1Br)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1C(F)(F)F
12995,0.4413919901799914,0.7280711699022349,0.0067578534808685,0.2890293683113556,0.3724783011076846,0.0118621935246749,0.0112220698969801,0.0064171610508044,0.3417736862719768,0.3251991889924895,0.038731355634728,1.0,0.4624442244690809,0.3570229979085759,0.1752001685115423,0.9489510714497584,0.0,0.5340396683538573,0.0061313553995079,0.0280895348853616,0.8546095708088753,0.0094099417609976,0.0057113389514937,0.110086526023928,0.0190096627068851,0.0060459814369954,0.0348049551750545,0.488021247572732,0.0,CC(C)c1ccc(CC=O)cc1,2,1.597352665,CC(C)c1ccc(CC=O)cc1
8416,0.4423703587330345,0.7385614048973297,0.0380925988242047,0.2599748291634807,0.4931761417617527,0.0732034674400587,0.0072440055746981,0.0596224227987719,0.3491014810461809,0.3919773742210484,0.1410804428038337,1.0,0.5121017973152615,0.3609894233367916,0.1231954917056909,0.9683384801184366,0.0242348363867545,0.4137589616863512,0.0345611608986907,0.0280895348853616,0.8565351809087774,0.0265648722283537,0.0366413049200391,0.1173403920563709,0.0628104440521866,0.0177966784073887,0.0348481742131001,0.4879195283378218,0.0,CCCCCCCCCCCC(=O)OCC(O)C1OCC(O)C1O,3,1.539614688,CCCCCCCCCCCC(=O)OCC(O)C1OCC(O)C1O
4806,0.5760008594442361,0.7629355522673363,0.0200637383954551,0.2770971153568319,0.4786647957721981,0.0118621935246749,0.0116757059880041,0.0206020425846448,0.3491760081620005,0.3621018692712676,0.0285147803335563,1.0,0.5711171723399502,0.3566517768189649,0.2246953235636911,0.9471521062820442,0.0,0.4428396578905911,0.0182036960543093,0.2088664233020474,0.8556444648417433,0.071008413715525,0.0266614487764784,0.2540551951917408,0.1171252952443318,0.0457364485470563,0.0348050733141746,0.4880209932851589,0.1853336701714743,Cn1cc(C(=O)C2CCc3[nH]cnc3C2)c2ccccc21,2,2.344390719,Cn1cc(C(=O)C2CCc3[nH]cnc3C2)c2ccccc21
6484,0.5745582745006199,0.7400544246919483,0.0398741067717096,0.2700044707515296,0.4949978660657377,0.0471633897729119,0.1359038164863875,0.036075474099551,0.3488336402542633,0.4688783540697414,0.0205244918101572,1.0,0.7433264142496754,0.3574270459482954,0.2237324768783614,0.845234516485705,0.0120961246183141,0.4281362803613527,0.0592302580772615,0.0,0.8568409160897186,0.0103605389184842,0.0626050010496952,0.1125989935050982,0.0627214503600532,0.0060459814369954,0.1745210581167596,0.4878627637569472,0.2084651188716997,CCOC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OCC,3,1.5686932059999998,CCOC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OCC
5126,0.576159006186922,0.9368258504734324,0.0195649161701538,0.2665953962672342,0.5028739594256427,0.0343675026457437,0.0660694272753674,0.0225668239047129,0.3526521590527267,0.4035889469893897,0.046986069655661,1.0,0.6881345694535941,0.3567606446439676,0.2560864155885388,0.947451993178896,0.0057442031551818,0.3790686085503697,0.017751117975611,0.0997555938536303,0.855810200128362,0.0799569184931866,0.046330308765721,0.1841635137079385,0.0794975898013985,0.0347477773812626,0.2040105815694143,0.4879883661855387,0.1091658061913022,CC[C@H]1CO[C@@](Cn2ccnc2)(c2cc3cc(Cl)cc(Cl)c3o2)O1,2,2.564940518,CCC1COC(Cn2ccnc2)(c2cc3cc(Cl)cc(Cl)c3o2)O1
12526,0.5758766098271006,0.9378649655434202,0.0211682733229082,0.0212422985143542,0.4543680372014382,0.0335766908642588,0.1429066541854234,0.0234966303542498,0.3515989935369569,0.470266504778657,0.0599066018296624,0.8739029135689003,0.6903621168580427,0.3596341626378089,0.1719291908087944,0.8269888176086856,0.006668792743928,0.4666745724721319,0.034255850290045,0.1031005614713809,0.8541236901442142,0.0144410045370474,0.0464563623060542,0.0635954583760747,0.0217606316467063,0.0031415841091483,0.1748346636118371,0.4882695077653327,0.13307631327587,CCCc1cc(OP(=S)(OCC)OCC)nc(C)n1,1,3.0667356530000003,CCCc1cc(OP(=S)(OCC)OCC)nc(C)n1
11953,0.5732465150770245,0.741809878994266,0.049094400126685,0.2721752187720392,0.4122126142152277,0.0623985551137706,0.0109690729080106,0.0328529119478885,0.3472790815136273,0.424261943323506,0.0180135341573786,1.0,0.6597436376747745,0.3572172492369564,0.2053621090196413,0.9498153461278812,0.0236876823005958,0.584853721963434,0.0445430218566476,0.0,0.8556562162223974,0.0154168328399009,0.034458596312961,0.1048603541739019,0.0905094303018445,0.0052359735152472,0.0348440461445496,0.4879254290431276,0.0721706872245477,NC(C(=O)O)C(O)c1ccc(O)c(O)c1,3,1.328764792,NC(C(=O)O)C(O)c1ccc(O)c(O)c1
3231,0.5732582235251942,0.7464249526473092,0.0311249232961855,0.2980313014757931,0.4655492085002833,0.0471633897729119,0.0660273861622365,0.0122564220680477,0.3472662487584053,0.4687146845104833,9.134120781371808e-05,1.0,0.6843409044114449,0.3572518281533668,0.2897087202688039,0.9498713159620604,0.011973108738249,0.4482174469348947,0.0282394353549684,0.0219728006738215,0.8569467251800456,0.0200093536607532,0.0364456181877678,0.1734791370429471,0.0803187759551967,0.0122172715355769,0.2040017863154299,0.4878630737211546,0.0532013155459617,NC(=O)Oc1ccc(Cl)cc1C(=O)Oc1ccccc1,2,2.066981532,NC(=O)Oc1ccc(Cl)cc1C(=O)Oc1ccccc1
4941,0.5752462579081719,0.9421510357584848,0.019659929927354,0.0300490070939144,0.3728707085303748,0.0216772473589736,0.1359164986716218,0.0089195946783558,0.3501543935826098,0.3982592908220382,0.0175316273635084,1.0,0.7947009769636887,0.357227751536648,0.2582532939122152,0.8468120433028764,0.009935668540883,0.5579546345563162,0.0208473267362295,0.0515200627585788,0.8537187766738976,0.0109890109890109,0.0303602115844512,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.2040022102481823,0.4881525170235113,0.0958598410673515,Cc1ccc(S(=O)(O)=NCl)cc1,2,2.342350891,Cc1ccc(S(=O)(O)=NCl)cc1
104,0.442599090709856,0.7082239853916913,0.0208238484530572,0.2998303834126988,0.4384475546895643,0.0471633897729119,0.0069966512276772,0.0254887345313112,0.3488700661203279,0.3927573946930482,0.0963203294788042,1.0,0.5021645535956808,0.3610693090767339,0.1233396589916948,0.968693787898031,0.0,0.4090872135114364,0.0188933388408972,0.0561790697707233,0.8568311626788222,0.0,0.024309475155798,0.0656326238196111,0.0016118986404967,0.0,0.0348577481993313,0.4878635261402996,0.0,CCOC(=O)CCCCCCCCC(=O)OCC,3,1.4121784869999998,CCOC(=O)CCCCCCCCC(=O)OCC
7036,0.5759962151962437,0.7079419637546537,0.0234961103743146,0.3023426539326617,0.3848811190581802,0.0128832962891735,0.0064726698858967,0.0360268848170924,0.3490397466901395,0.2921967871348302,0.0474637397507181,1.0,0.5602318131066806,0.3614698349661536,0.115786923813398,0.9707029374873384,0.0,0.5411083473388869,0.0213178642624952,0.0567212543406513,0.7122423779385556,0.0063445084526332,0.0248529804443636,0.0286121186507239,,0.0,0.0347617023252878,0.4877038948313467,0.2780216453219608,N=C(CCN1CCCCCC1)NO,2,2.568837441,N=C(CCN1CCCCCC1)NO
7442,0.5773731260265278,0.7754882319884207,0.0447039727627229,0.3181406062912539,0.5601904745569424,0.0237243870493498,0.0112665162055771,0.0420017273521969,0.3488222183002717,0.4721296100817825,0.0294397524574623,1.0,0.6407236650330715,0.3570231156224421,0.218484542424002,0.9489284207208614,0.0111656055526925,0.4469334567714068,0.0405596163861999,0.1990072983894727,0.8562354105599963,0.0836024187906354,0.0656702099399879,0.2580522815016615,0.1198093537796501,0.0370640708423632,0.0348349059591411,0.4879690884198031,0.233141444526392,Cc1ccc(C(=O)c2ccc(CC(=O)NCCn3cnc4c3c(=O)n(C)c(=O)n4C)n2C)cc1,2,2.585939881,Cc1ccc(C(=O)c2ccc(CC(=O)NCCn3cnc4c3c(=O)n(C)c(=O)n4C)n2C)cc1
11153,0.4425791238655971,0.7432440703309362,0.109471683920901,0.258154290514658,0.5577343627136779,0.1977151933418122,0.0069374788278501,0.169998676673423,0.3417755318132154,0.3960860851813089,0.1267374898119918,1.0,0.5896688571794949,0.3613533694044081,0.156597709774946,0.9697646645481632,0.1048649765406745,0.5170075146417825,0.0993229288267092,0.0,0.8548448696525327,0.0352057658721604,0.0968694897240441,0.1450843496797808,0.2812218821856225,0.0114004119280733,0.0348954510103073,0.4879820173952017,0.0,O=CC(O)C(O)C(O)C(O)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,2,2.22568654,O=CC(O)C(O)C(O)C(O)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
2377,0.4422538015151325,0.7069621576754478,0.0147667214315406,0.2982073654081028,0.4382275618640963,0.0244962839219488,0.0073357730576845,0.0112589689847476,0.347333746784931,0.3933025567574255,0.1429506324291177,1.0,0.4379473440926377,0.3609193153532818,0.1026018572902612,0.9680032012375857,0.0059250464290919,0.5803186055356406,0.013397747885275,0.0280895348853616,0.8556540420284097,0.0,0.0112374065950669,0.0298919596647485,,0.0,0.0348385777404601,0.4879529293125363,0.0,CCCCCCCCCCCCCCCC(=O)O,3,1.4089688319999998,CCCCCCCCCCCCCCCC(=O)O
5155,0.6024025131449988,0.7596870011479278,0.0200874918347552,0.3196016020637879,0.4674151794240962,0.0,0.012432923668608,6.257541731269304e-05,0.3545076079703244,0.361192935818472,0.0103079165089854,1.0,0.5197230905005888,0.3559474256223154,0.2437757248307688,0.943732019135084,0.0,0.5320399377278544,0.0182252473913902,0.0235634225427433,0.7401086579481526,0.0371607623487361,0.0195889122514304,0.2213687708741568,0.0835286088292904,0.0166264489517376,0.0191537953125906,0.5251143169068598,0.1843624496832668,Cc1ccccc1/N=N/c1c(N)ccc2ccccc12,1,3.338,Cc1ccccc1N=Nc1c(N)ccc2ccccc12
1890,0.9961207237737956,0.7736605723664278,0.0295967853678813,0.3129352802231221,0.500584993493006,0.0908981840831971,0.0107619991119245,0.0239484938913783,0.3488766971859396,0.460087170541766,9.134120781371808e-05,1.0,0.7696647036214129,0.3573905442773855,0.3612806146746337,0.950816629840518,0.0578403197276134,0.542573154370718,0.0268529660027657,0.1063244480399021,0.9956903678355724,0.0645175566177407,0.0617828717199337,0.1343037766936298,0.2396381136017137,0.024758481509804,0.0608561775902427,0.413205421859363,0.1150671345563137,O=C1C=CC(=O)N1c1c(F)c(F)c(F)c(N2C(=O)C=CC2=O)c1F,2,2.209499695,O=C1C=CC(=O)N1c1c(F)c(F)c(F)c(N2C(=O)C=CC2=O)c1F
5265,0.5760706098908417,0.9354397968881036,0.0200676973020051,0.1127136666582177,0.4117842191697189,0.0238309007783555,0.1357761410728152,0.0343663963270689,0.3490122086497687,0.4817822747657137,0.0522535446848325,1.0,0.6920106607586977,0.3617648681878023,0.1803712404210265,0.8479245199807323,0.006048062309157,0.5443648363250819,0.0363822488820243,0.0767662601210404,0.8568352184556102,0.0411818340187519,0.0381627026527454,0.0129087470659252,0.0131805639594216,0.1946573398903622,0.1745148539378308,0.4876759036443088,0.1595545537743513,CNC(=O)O/N=C/C1(C)SC(C)C(C)S1,0,4.997,CNC(=O)ON=CC1(C)SC(C)C(C)S1
12170,0.5911430322104356,0.7051498541332886,0.0209426156495575,0.3203304542276054,0.2933363230902311,0.0126340903972739,0.0039390424325538,0.0301989131332656,0.3418360415341149,0.2787615717383438,0.0103079165089854,1.0,0.6459937053042618,0.3636870078800301,0.1166336614016986,0.9817518500702384,0.0,0.5652249941394691,0.0190010955263015,0.0286317194552897,0.8586000021420598,0.0,0.0243896933328409,,,0.0,0.0349006217833388,0.4858763505299467,0.3072142396521741,CCN(CCO)N=O,3,1.197320998,CCN(CCO)N=O
1289,0.5742611501935466,0.9389080194518656,0.0693996318216908,0.2462020635564573,0.5577244091345787,0.0972132388151963,0.0660276443701631,0.0820472257802386,0.3471143436367778,0.4244994481690192,0.0262783708670476,1.0,0.6813513249929889,0.3566992478574295,0.2439162903875383,0.9472007441768564,0.0756431152940707,0.5257612062160425,0.0629658231712792,0.072200950906099,0.8563611362289452,0.0593816990054017,0.0656266343484932,0.0934028889740911,0.5591783060265104,0.020350927107736,0.2040017916034552,0.4879709071925341,0.0707504460374238,C=C1c2c(Cl)ccc(O)c2C(=O)C2C(=O)C3(O)C(=O)C(C(N)=O)C(=O)C(N(C)C)C3C(O)C12,2,2.134331047,C=C1c2c(Cl)ccc(O)c2C(=O)C2C(=O)C3(O)C(=O)C(C(N)=O)C(=O)C(N(C)C)C3C(O)C12
820,0.581842435074339,0.7549781606166046,0.0444585205566222,0.2288600633255562,0.4008865891197294,0.0243615874488421,0.2091795034637392,0.0100163783928855,0.3468508863715378,0.4865391632166942,9.134120781371808e-05,1.0,0.8398526013230355,0.3573979536295313,0.3251942614493213,0.9505363531017418,0.015418832912041,0.5245942707115432,0.0403369192363642,0.0265388823119662,0.9953570527091072,0.0154075728370171,0.0477517713089076,0.0659836393778577,0.0512502846513989,0.0045344860777466,0.5908965424648333,0.4852275402264092,0.2585122089476172,Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-],2,1.805548928,Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-]
8529,0.4400389007802023,0.511701686997529,0.00365407074566,0.2995912104007298,0.364918723312859,0.011719501361781,0.0069953976896753,0.0139285615317289,0.3524254231335832,0.2301490920576857,0.0861037541776324,1.0,0.4115964503892372,0.3610596644737058,0.0870461941423921,0.9686933475299884,0.0,0.4880348550686607,0.0033153140209407,0.0600071408483771,0.8532274026502842,0.0,0.0061577256445892,,,0.0,0.0347570922279364,0.4882213258990611,0.0,CCCCCCCCCCOC,3,1.36125426,CCCCCCCCCCOC
7883,0.5760723566190415,0.71099123496105,0.0200676973020051,0.1191768294807845,0.3333441813002484,0.0238309007783555,0.1356642137679818,0.0247690083596165,0.3490171455321332,0.4817706443286091,0.0103079165089854,1.0,0.7327913619161618,0.3634516192632571,0.1709497380744504,0.8490312096033349,0.006048062309157,0.5441892840491863,0.0272947684129235,0.0308318529378149,0.8568387944867927,0.0,0.0308754892062989,,0.0048356959214902,0.0,0.1745026049893783,0.4876759527064663,0.23675831333958,CNC(=O)O/N=C(\C)SC,0,4.043,CNC(=O)ON=C(C)SC
3023,0.9956563269573364,0.7491604356010092,0.0413903679803638,0.2686165559033473,0.4380461876685071,0.0478500346524532,0.0076821094116668,0.0390614565145486,0.3488935859418767,0.481193402001804,0.0367694943544893,1.0,0.757281917293105,0.3600847489812601,0.2105759031329016,0.963986621029356,0.0417967341736809,0.5054136816241284,0.0375532048634183,0.0280895348853616,0.9951933413126608,0.0440459284177559,0.0499548550652467,0.0914821786093379,0.0752348684251875,0.0228780871456584,0.0608287802952066,0.413259502446902,0.1547844729222776,O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1F,1,3.058839005,O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1F
2438,0.5741229455470058,0.74826471344591,0.0379817494408044,0.2636559295564422,0.543463857506248,0.0599401723330797,0.0109825823300564,0.0593271996450157,0.3472192839801666,0.4232126486360387,0.1225068923594436,1.0,0.5685256997287863,0.3572466400212285,0.1681812048575284,0.9500473339059498,0.0239161789158849,0.4114395869949655,0.0344605879923133,0.0264315859727644,0.8566578667227933,0.0539621191009734,0.0438008720344699,0.30288021749414,0.1490864098397838,0.0570981123260861,0.0348633616688483,0.4878636102391755,0.0862929132651138,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@@H]21,2,1.935048546,CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(C(=O)O)CC2CCCCC21
4839,0.5771008077929423,0.7065188371328662,0.0245056315445673,0.2165601474905136,0.4279902105920239,0.0034930470484296,0.0071299650501605,0.012702996320326,0.3140711312958481,0.298452126784586,0.1050527135947942,1.0,0.4623484805850181,3.2794809126567015e-05,0.0948339153901102,0.9683681361356818,0.0,0.5360144860641023,0.0222337960884323,0.0286317194552897,0.601139628657601,0.0,0.0183804389473425,0.0230757186016199,,0.0,0.0176673063929454,5.224680999127429e-05,0.2035162549274062,[H]/N=C(\N)NCCCCCCCCCCCC,2,2.60396639,[H]N=C(N)NCCCCCCCCCCCC
5496,0.4405417872573212,0.9356371674861738,0.0109622122369801,0.0270346975487631,0.3177786891312647,0.0328512176329117,0.6409655345967122,0.0360875921238744,0.3524658694710763,0.532554924946674,9.134120781371808e-05,1.0,0.6942183467301597,0.3673270289446087,0.1835542404159061,0.4909029279786013,0.00873915549145,0.4829773835597086,0.0099459420628221,0.0933109114963534,0.8539354669421533,0.0,0.0314428335694723,,,0.0,0.2040017828187961,0.488260885672006,0.0,CO[Si](CCl)(OC)OC,1,2.533182095,CO[Si](CCl)(OC)OC
8214,0.4424473399800626,0.767181773986427,0.0303806488647835,0.312907912327436,0.4666727567883288,0.0590064787305864,0.0118422610909915,0.0242923527589155,0.3472343908814958,0.4144688813881921,0.0394734512273189,1.0,0.5618391496014464,0.3565070095073889,0.2141023097071195,0.9463710737120512,0.0059250464290919,0.3708975962606561,0.0275641601264344,0.051652957428105,0.8560917346592607,0.0485925893300987,0.0302477556961632,0.1428696605896933,0.1498489789199369,0.0216248233528091,0.0348529236382318,0.4878988178235931,0.0,COc1c(C(=O)CCC(=O)O)ccc2c(C)c(C)oc12,2,1.964240768,COc1c(C(=O)CCC(=O)O)ccc2c(C)c(C)oc12
11077,0.4435083247398346,0.9349775423692152,0.0119598566875828,0.2616567395715733,0.4227008400878592,0.0109284999221816,0.0100446061641152,6.257541731269304e-05,0.3489906997252437,0.4545563139489614,0.0701231771308342,1.0,0.4718317521035913,0.3580947677631587,0.1424842406038907,0.9539484788950582,0.0,0.401310765157853,0.0108510982202187,0.0546284171973279,0.8580099630976488,0.0161929921688284,0.012526061631402,0.1011641711470837,0.0345428495674741,0.0037023923787444,0.0348834907289469,0.4877830236352027,0.0,Cc1cc(CC(C)CC(C)(C)C)oc(=O)c1,2,2.1764391030000003,Cc1cc(CC(C)CC(C)(C)C)oc(=O)c1
2012,0.6043324992689503,0.7588912313880829,0.0299728814901324,0.3229474213726849,0.4409004194717282,0.0237243870493498,0.011691383429228,0.0273334623505629,0.3489040894921167,0.4181523360441743,0.0205244918101572,1.0,0.6580792543192753,0.3566157011180438,0.2739674165226787,0.946921232755702,0.0,0.5373692560683864,0.0271941955065462,0.048677497658882,0.855825443049525,0.0534528060621222,0.0321743764768593,0.1017606829483459,0.1851460226362191,0.0133767339293525,0.0348147780554953,0.4879715010462448,0.2240643758090783,Cc1cc2c(cc1C)C(=O)c1n[nH]nc1C2=O,2,2.365226214,Cc1cc2c(cc1C)C(=O)c1n[nH]nc1C2=O
822,0.5742189511391247,0.7396359297278744,0.0162829826401947,0.2928123871733146,0.4554066092419824,0.0118621935246749,0.0661206620158142,0.0061593388539178,0.3491197706603701,0.3972356554284918,9.134120781371808e-05,1.0,0.7127855003042922,0.3574460274199812,0.3228606791355321,0.950766672411506,0.0,0.5829783085627027,0.0147734415689373,0.0717346674725597,0.8556468556963748,0.0286992689540778,0.036848350013098,0.164976960541566,0.0556595053383232,0.0112819549522427,0.2040193867373606,0.4880204625380165,0.1331348213127837,O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1,2,2.059628515,O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1
7364,0.5741048177339014,0.7405117561189184,0.0128031037827352,0.3115797002648226,0.5204695068327736,0.0118621935246749,0.0117646183372079,0.0308352895099682,0.349144571980123,0.3429099815032846,0.038731355634728,1.0,0.5097436170696397,0.3568256181410163,0.2057866152899228,0.9479905932838782,0.0,0.5471243366268854,0.0116161706865896,0.1388656266505999,0.8556429021030147,0.0480956428310744,0.0200600339817518,0.309552156571972,0.0540150152844041,0.0280182453147625,0.0348051667434832,0.4880206906363656,0.0988112765949863,Cc1ccc(C2=CCN(CC=Cc3ccc4c(c3)CCC(=O)N4)CC2)cc1,1,2.855500984,Cc1ccc(C2=CCN(CC=Cc3ccc4c(c3)CCC(=O)N4)CC2)cc1
1810,0.9965229685959598,0.9361512470695604,0.0113541439854312,0.2288387651598267,0.416264764352784,0.032587057488373,0.2091795187890112,0.0101390340728975,0.353122704801059,0.5008606380374967,0.009205005846731,1.0,0.8561951913205198,0.357361025020824,0.3870690685327759,0.9502830925956606,0.0119117249191058,0.5704598407307582,0.0103015391246565,0.0195670613903706,0.9966163907083176,0.0464824107998805,0.0422186645170519,0.0785322141342744,0.0668855020008918,0.0146011074366958,0.590896542670526,0.4131886571369447,0.1710534352380516,FC(F)(F)c1nc2cc(Br)c(Cl)cc2[nH]1,0,4.52000292,FC(F)(F)c1nc2cc(Br)c(Cl)cc2[nH]1
3016,0.576122931832628,0.7291813521070696,0.025103426433619,0.1184695633376547,0.3998214941022815,0.0363222990127356,0.1356451319129077,0.0357716875225175,0.3523401293792551,0.4611486914233207,0.0382638082284071,1.0,0.7034897919970383,0.3615257789762304,0.1731002885716553,0.8493926605174541,0.0060386978745332,0.5161945242669147,0.0318636518740683,0.0308318529378149,0.8547140582953419,0.0155408083777263,0.0385900752737799,0.0433046069529222,0.0190096627068851,0.0256424817916415,0.1745016959388098,0.4877247235724615,0.172442936575949,CCCC1OCSC1=NOC(O)=NC,1,3.419931873,CCCC1OCSC1=NOC(O)=NC
8866,0.44341398581159,0.9411966946097764,0.0171697777073972,0.0319524265249442,0.3728707085303749,0.0311759196087684,0.1359090262877875,0.0157591884344394,0.3468089848388369,0.444905044885012,0.0175316273635084,1.0,0.6400242472983365,0.3572277499582315,0.2159138171139124,0.846294144515071,0.0100431069485116,0.5460640617741606,0.0185880282322515,0.0,0.8554449648432285,0.0109890109890109,0.0247217012677593,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.1745505519092426,0.4879640999682948,0.0,COS(=O)(=O)c1ccc(C)cc1,1,2.737299928,COS(=O)(=O)c1ccc(C)cc1
2739,0.5740640882522132,0.959602547547004,0.0147983926839406,0.2487409379629871,0.4514982248864295,0.0237243870493498,0.0660691951266504,0.0120055346543455,0.3489286628031117,0.3801879970763909,0.029998971518738,1.0,0.6815683204261057,0.3574455929217765,0.2778110536961058,0.9507687114491896,0.0107496830524058,0.5310913189865231,0.0134264830013828,0.0439456013476431,0.8558490016701826,0.2593502915480836,0.0308371576796609,0.108893892733974,0.054971583141072,0.2025520157052273,0.2040105767712629,0.4879716182297797,0.0769497052062227,CC12CC1(C)C(=O)N(c1cc(Cl)cc(Cl)c1)C2=O,3,1.593197426,CC12CC1(C)C(=O)N(c1cc(Cl)cc(Cl)c1)C2=O
4461,0.9965235287408644,0.9361530539329208,0.0284328668421781,0.2758459171934402,0.4584434730238413,0.0447678512127941,0.0661330512003713,0.015115935560684,0.3472563301038733,0.5051290870859863,0.009205005846731,1.0,0.8996585501235268,0.357332843701414,0.4314820124613064,0.9502730956771936,0.0433661324530544,0.5257987237721639,0.025796950485803,0.0,0.9966662336165328,0.0499887008994072,0.0662551308845267,,0.1578272880352551,0.012526341759891,0.2040194073412028,0.4131883760531601,0.2019571533950062,O=[N+]([O-])c1c(Cl)c(Cl)c(Cl)c2nc(C(F)(F)F)[nH]c12,0,4.238324973,O=[N+]([O-])c1c(Cl)c(Cl)c(Cl)c2nc(C(F)(F)F)[nH]c12
13182,0.581574881459044,0.7299703142979816,0.0170787228567469,0.3173350830480821,0.3345486504632187,0.012180793724421,0.0088955074966029,0.0050394769050991,0.347333039830487,0.3966542938898618,0.0489479309358998,1.0,0.5808767303977438,0.3590860988737128,0.132440557739227,0.9591449883040792,0.0,0.5226559107699307,0.0154954113611465,0.0280895348853616,0.9952006484359264,0.0,0.0178754614819122,0.0329918196889288,,0.0,0.0349585868651152,0.4852884830090811,0.1245388515064043,CCC/C=C(\CC)[N+](=O)[O-],2,2.364,CCCC=C(CC)[N+](=O)[O-]
7546,0.5734044262546296,0.7395709601826661,0.0206021496862566,0.3366692962185538,0.3209050782801613,0.0,0.0109723947407198,6.257541731269304e-05,0.3543451502614699,0.3169958651401086,0.0103079165089854,1.0,0.5299655822266747,0.3571756526842773,0.1696892192780546,0.9497953845466616,0.0,0.6100765264523006,0.0186921930281424,0.0497618667987381,0.5937963931348196,0.0179449798006093,0.0116089517515532,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.0174351407092578,0.5357253924903342,0.2427966228718582,Cc1cc(N)ccc1N,1,3.095742053,Cc1cc(N)ccc1N
10964,0.5748831264042125,0.935601880790053,0.0,0.2538212891599244,0.4596038709384618,0.022182987666768,0.0097556499966038,0.0640877631506402,0.353263754443725,0.3756915639649659,0.0285147803335563,1.0,0.4416925653741231,0.358427051473561,0.1133896014156118,0.955820664899686,0.0,0.5158394841330313,0.0,0.0798683376910345,0.5711574286703198,0.0737770483545041,0.0147304807444512,0.1875110221701312,0.0575264994862477,0.0841525361217007,0.017578745815178,0.5353831581600943,0.1459336566577577,C[N+](C)(C)CCC[N+]1(C)CC2C3C=CC(CC3)C2C1,2,2.184308964,C[N+](C)(C)CCC[N+]1(C)CC2C3C=CC(CC3)C2C1
4744,0.5732589090367106,0.7461122273498862,0.0311249232961855,0.2981915932000875,0.5571173869923896,0.0471633897729119,0.0112426446803524,0.0122564220680477,0.3472589371196062,0.4688151830757919,0.1429506324291177,1.0,0.5124084728305831,0.3572342660231775,0.1620872212080326,0.9499388087615502,0.011973108738249,0.4481775617697357,0.0282394353549684,0.0,0.8569491769190093,0.0197704806794818,0.0306144301245052,0.2458966755772406,0.0729140408028952,0.012091962873991,0.0348580902727724,0.4878630737182741,0.03129371568204,CCCCCCCCCCCCCCCc1cccc(OC(=O)c2ccccc2OC(N)=O)c1,2,2.27198093,CCCCCCCCCCCCCCCc1cccc(OC(=O)c2ccccc2OC(N)=O)c1
854,0.5756336355932554,0.7664325644462175,0.0129337476988855,0.316539749631069,0.4817160140078049,0.0118621935246749,0.0124537412116053,0.0119331957778843,0.34919284573498,0.3865964812801833,9.134120781371808e-05,1.0,0.5443258606811947,0.3559421451289746,0.3151437902137646,0.9437172347453072,0.0,0.5228664360987836,0.0117347030405344,0.0479021713721843,0.8556569401561078,0.0867652845032823,0.0207289211444052,0.3097152990126133,0.1769453361163549,0.0345095734312101,0.0348051547816545,0.4880207330259466,0.1318119068899055,O=C1c2ccccc2-c2nc3cccc4cccc(c43)n21,3,1.635951568,O=C1c2ccccc2C2=Nc3cccc4cccc(c34)N12
10190,0.5798354807295623,0.7072207606291222,0.011651061976682,0.2745998045485141,0.3344921295487252,0.0,0.0073420637884206,0.006170181927118,0.3418312297020661,0.2672495576706798,0.0680797668843766,1.0,0.5036302024994144,0.3606495392229111,0.1020575045638543,0.9667206879566488,0.0,0.5825922939487036,0.0105709308381674,0.0,0.8585605353408965,0.0,0.0118709717694086,0.0537025518953995,0.0072535438822354,0.0,0.0348997556740694,0.4858984727201806,0.1163689867880966,CCC(C)CC(CC)N=O,2,1.576250395,CCC(C)CC(CC)N=O
8137,0.5741381219843749,0.9391393160925772,0.0153486806943922,0.2425976653629707,0.4909536236506374,0.0353011962482369,0.01145042137353,0.0440676019732317,0.3491412989553127,0.3917474653461072,0.0639017415151012,1.0,0.5553176505788997,0.3568878161141526,0.196610745223412,0.9482485761052636,0.0,0.3794214248717495,0.0139257556437563,0.1025491376078784,0.8556824077762305,0.1011224567298298,0.0265694881687249,0.2595173812370613,0.1700616527906663,0.0459837012538784,0.0348098064603473,0.4880023639763658,0.0616719399434817,COc1ccc2c3c1OC1C(=O)CCC4C(C2)N(C)CCC314,1,2.90217701,COc1ccc2c3c1OC1C(=O)CCC4C(C2)N(C)CCC314
10348,0.5736094864352304,0.9356569656490408,0.0292404837783804,0.2638647616356117,0.4769677834204334,0.0588828911346929,0.0107136919737544,0.0245344368854651,0.3472777316267355,0.4659004255075087,0.0567452202392478,1.0,0.6124312980208882,0.3574375166160954,0.2078470879058904,0.9508634331253626,0.0117922654643389,0.4196972446696236,0.0265296959465526,0.0561790697707233,0.8567593227503478,0.0640881841119398,0.0386388537620359,0.1343059429552715,0.0517037519942984,0.0387482892937524,0.0348517671665849,0.4879037660924005,0.058587811325322,CC(=O)CNC(=O)Oc1cccc2c1OC1(CCCC1)O2,2,2.464344957,CC(=O)CNC(=O)Oc1cccc2c1OC1(CCCC1)O2
4243,0.59621315592708,0.7315272809777135,0.0371503790653021,0.3020882487498819,0.49459023386391,0.0237243870493498,0.0083007295389836,0.0452619864035033,0.3488886141769869,0.4153218933514891,0.0584224106444807,1.0,0.621294917067255,0.3597175542177155,0.1721518324867053,0.9624078649127962,0.0,0.5203643112788918,0.0337062911944828,0.1114828095476448,0.8558365453483516,0.0323859843376568,0.0527384341730629,0.0983436318120254,0.0116388041566537,0.0217655331731838,0.0348150454042126,0.4879702237140615,0.321384449564523,Cc1ccn(C(=O)NCCCCCCNC(=O)n2ccc(C)n2)n1,2,1.835929729,Cc1ccn(C(=O)NCCCCCCNC(=O)n2ccc(C)n2)n1
12364,0.4408164119529147,0.7283098312640128,0.00730814149132,0.2707678285419711,0.4338312401961705,0.023439002723562,0.0112458425234788,0.0207954452883005,0.3524280941884507,0.3131719720142989,0.0582294114244296,1.0,0.4658816026069078,0.3570172433023942,0.1389929127166501,0.9489250948530616,0.0,0.5045995196335518,0.0066306280418814,0.0880966757337387,0.8539673224275455,0.0094099417609976,0.0123912471440243,0.1392861395501467,0.0463244140048003,0.0060459814369954,0.0347880918031858,0.4881817248429962,0.0,COC(OC)C(C)Cc1ccc(C(C)C)cc1,3,1.498503531,COC(OC)C(C)Cc1ccc(C(C)C)cc1
6699,0.5732450597604928,0.7584533836895242,0.0103010748431283,0.3105508665526509,0.4477992200701378,0.0,0.0119411487689031,0.006678571760182,0.3524658694710767,0.3101922251815517,0.0197823962175663,1.0,0.4481591847833903,0.356552680212056,0.1972490041037146,0.9466557704315024,0.0,0.5787622437018529,0.0093460965140712,0.0286317194552897,0.6047617251262,0.0103605389184842,0.0057462004592894,0.2327092307342177,0.0615483608011545,0.0139625960406593,0.0174247235370113,0.5357765719016389,0.0600897521033075,CCC(CN)=C(c1ccccc1)c1ccccc1,1,3.205120202,CCC(CN)=C(c1ccccc1)c1ccccc1
7837,0.5740443933929809,0.7054412012805724,0.0012826857222035,0.2839465062577792,0.4992191017044048,0.0,0.0077255409812099,0.0248638098914518,0.3524210606970984,0.2171539947326141,0.1750845495178147,1.0,0.3871687526926724,0.3607659577844433,0.0885473236179982,0.9672602699061846,0.0,0.5400505951015844,0.001163772202367,0.0,0.7118611550798883,0.0,0.0073767044313496,0.0983953917460992,0.0036267719411177,0.0,0.0175024136213749,0.5355848897831782,0.0555411053803143,CC(C)CCCCCN(CCCCCC(C)C)CCCCCC(C)C,2,2.427,CC(C)CCCCCN(CCCCCC(C)C)CCCCCC(C)C
11444,0.4413924593237015,0.7156393199835398,0.0067578534808685,0.3027688304664689,0.4223449287273338,0.0118621935246749,0.0112619030626854,0.0064171610508044,0.3418374581363281,0.3436629766019272,0.0576803150518898,1.0,0.444621271156684,0.3570197326460851,0.1660207159298356,0.9489304384565096,0.0,0.5391052877417777,0.0061313553995079,0.0,0.8546120561318081,0.0063445084526332,0.0057670969627751,0.1199047258259004,0.0072535438822354,0.0069812980203296,0.0348049668955681,0.4880212130609356,0.0,CCCCCCC(C=O)=Cc1ccccc1,2,1.843743011,CCCCCCC(C=O)=Cc1ccccc1
9155,0.5747170860587374,0.9861714162451432,0.068370316118688,0.2250567619156262,0.5725381441333316,0.1111057386318805,0.0102313399237504,0.0886087721465071,0.3490617801940473,0.4386007020762028,0.1474750898882187,1.0,0.583962811926917,0.3591465419453829,0.1741128746045607,0.9593005600414932,0.0740820190979173,0.4255628166048911,0.0620319318977747,0.0788884881242056,0.8565796966807895,0.3017390888806102,0.0620696245829206,0.1045454815593935,0.0587513941685041,0.1265169416738596,0.0348608522130306,0.4879053751253658,0.035723614825901,CC1CCC2(O)C3(C)CC4(O)OC2(C1O)C1(O)C3(O)C(OC(=O)c2ccc[nH]2)C(O)(C(C)C)C41C,2,2.818272533,CC1CCC2(O)C3(C)CC4(O)OC2(C1O)C1(O)C3(O)C(OC(=O)c2ccc[nH]2)C(O)(C(C)C)C41C
9377,0.577403069250267,0.9412046339603808,0.0401037233516102,0.0315780183864306,0.4655979656650041,0.0438793327101555,0.1359127240129711,0.0197562738234915,0.3465289236212217,0.4283376025983795,0.0277482026646801,1.0,0.7390374482875877,0.3574488830292781,0.2389899691413698,0.8463991786558095,0.0099489743934044,0.4467697218691709,0.0393958441838328,0.0817094840792222,0.8573060078335211,0.0198322841112567,0.0511617516124618,0.1107455887971645,0.0321901399666966,0.0146495638513971,0.1745499582596378,0.4868972748969007,0.1872058819497229,CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1,3,1.546013574,CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1
5767,0.5771447715213724,0.7629817841350979,0.0253013717611195,0.2860964659511478,0.4536761106705416,0.0118621935246749,0.007777396238934,0.0323815520733954,0.3418453782379946,0.4122872898583844,0.0558197813367473,1.0,0.6391447709470014,0.3599161202323048,0.2235250557519922,0.9639800085156626,0.0,0.4839472109328248,0.0229557658806414,0.0528631719455289,0.8546174772715702,0.09599383313236,0.0408503272437824,0.144624377799541,0.0599266313583953,0.0694378921528836,0.0348050701164538,0.4880206832076815,0.3669165533405985,O=CN(c1ncnc2c1ncn2C1CC1)C1CC1,1,3.143050506,O=CN(c1ncnc2c1ncn2C1CC1)C1CC1
3928,0.4423344624896042,0.9379375675515196,0.0171697777073972,0.2565385513811563,0.4910065054327791,0.0354438884111308,0.0105850326623267,0.0181134609416756,0.3488891652916325,0.3993846115816781,0.0893466847342658,1.0,0.485149685667348,0.3580459968518226,0.1620344285027289,0.9538984567595112,0.0,0.4178621961939419,0.0155780248199565,0.0243809785274503,0.8566080994888514,0.1660461314261944,0.018507267851065,0.1371168740546095,0.1357217662735702,0.1806471968023237,0.0348439414004431,0.4879130971224429,0.0,CC=CCC1=C(C)C(OC(=O)C2C(C=C(C)C)C2(C)C)CC1=O,2,2.3147505930000003,CC=CCC1=C(C)C(OC(=O)C2C(C=C(C)C)C2(C)C)CC1=O
6480,0.595871605692371,0.9361532736273988,0.0226686989053623,0.2661625641692658,0.4831652552033373,0.0226480012839626,0.0660693164605135,0.0161199294385456,0.3490014897041201,0.5193668228473111,0.0681714385393314,1.0,0.6864283372177287,0.3574326466073464,0.2205478807841892,0.9506664742311828,0.0057133850297982,0.3830036983507429,0.0205671593541782,0.0502281502322774,0.8580810987188122,0.0465592953157025,0.0451809186628551,0.0839274626417583,0.0996119842591202,0.0107911513633386,0.2040105800399335,0.487771178495302,0.1215708813097327,CC(C)Oc1cc(-n2nc(C(C)(C)C)oc2=O)c(Cl)cc1Cl,2,1.949831789,CC(C)Oc1cc(-n2nc(C(C)(C)C)oc2=O)c(Cl)cc1Cl
5096,0.5743739644643393,0.937795431259372,0.071291989152596,0.2487135235464283,0.6333468582041268,0.1453496536817307,0.0084493792059369,0.1682717740758334,0.3490013178613311,0.4035407426626415,0.2733984638726104,1.0,0.5456970670697683,0.3601250181453771,0.125198502057255,0.9639893813250578,0.0952464576770085,0.4161468730720904,0.0646827463587219,0.1665774648544679,0.8566786951301701,0.0347119811141444,0.0885403782189579,0.1968179626391635,0.3554471342041734,0.0130272794573251,0.03488310736407,0.4878957472486778,0.0493042931697721,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)C(C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,2,2.573449503,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)CN(C)C(C)C(O)C1(C)O
2030,0.4422901863358919,0.939092193357243,0.0184207921772006,0.2647752276587415,0.4579399309964932,0.0362157852837298,0.0114500415049646,0.0179377671254238,0.3473589537514885,0.4428562566956248,0.0185727532186544,1.0,0.5207276617885366,0.3569773525647154,0.2198611227648452,0.9487064994068334,0.0114845687697843,0.5182768749552911,0.0167130619062157,0.0289035036829259,0.8556876404638982,0.0089724899003046,0.0179822569873616,0.1493740357357555,0.0217606316467063,0.0139625960406593,0.0348409063300476,0.4879369898006549,0.0,CCOC(C(=O)O)(c1ccccc1)c1ccccc1,2,2.408750301,CCOC(C(=O)O)(c1ccccc1)c1ccccc1
7976,0.5761081523080749,0.936381676578552,0.0249609057978186,0.1159667977931975,0.4243836523763807,0.0238309007783555,0.1357760781950527,0.0342832143774076,0.3490048029561359,0.4818718128711127,0.0377457108392592,1.0,0.7252185875695121,0.3612105589642669,0.1956878362081984,0.8479609064657782,0.006048062309157,0.5309016595247147,0.0408218243206838,0.0594635723931046,0.8568399559483011,0.0390360961519867,0.0450656896675559,0.0101222253959105,0.0140064392381388,0.1181226582057636,0.1745148567501442,0.4876758243518019,0.2272783958259259,CC/N=C1\S/C(=N/OC(=O)NC)C(C)(C)S1,0,4.618,CCN=C1SC(=NOC(=O)NC)C(C)(C)S1
12925,0.574045073572498,0.9379816959817456,0.0092915536728755,0.2455864671880706,0.4807825136064754,0.0126340903972739,0.0114455675336623,0.0295175322094996,0.3417793253589152,0.3348504470437575,0.0738437686300031,1.0,0.4852127900444271,0.3568929116105195,0.1711543833706607,0.9482896954667304,0.0,0.5439359224907812,0.0084301646881341,0.0787525733483654,0.712327921938734,0.0536236356418195,0.0133940927184066,0.2706742995637359,0.0628104440521866,0.0354681610608245,0.0347354174227665,0.488312098625084,0.067103091718459,C=CCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13,2,2.47515662,C=CCN1CCC23CCCCC2C1Cc1ccc(O)cc13
4237,0.5740488708003302,0.9389914429196268,0.0221065341752607,0.2583851877601166,0.5563985701018026,0.0471633897729119,0.0086173686354502,0.0477480198401302,0.3488706678571349,0.3947361904854006,0.2048903854850482,1.0,0.4793712368611426,0.3598808070349799,0.1142290296804366,0.9629199427424988,0.0,0.4112741704000628,0.0200571110432642,0.1894527639772149,0.856851968370617,0.0198322841112567,0.0322849227866711,0.1209198255166988,0.0260635796305773,0.0070247956250888,0.0348579268517247,0.4878635243258562,0.0402913418134027,CC(CC(=O)OCCN1C(C)(C)CC(OC(=O)CC(C)CC(C)(C)C)CC1(C)C)CC(C)(C)C,2,2.243341951,CC(CC(=O)OCCN1C(C)(C)CC(OC(=O)CC(C)CC(C)(C)C)CC1(C)C)CC(C)(C)C
6796,0.575208591174188,0.9423314921931244,0.046188562718977,0.0312132387087412,0.49264254489539,0.0571850000171991,0.1359438409605141,0.0481740884849669,0.3467601490064373,0.4375802020506479,0.0162303127096417,1.0,0.7845200897378894,0.3586796642457428,0.2876807741510763,0.8448941666362292,0.0275497656649389,0.5345506600381054,0.0550600743521128,0.0844804205683139,0.8559453396461099,0.0534002225994586,0.0639338958354416,0.0991653507553155,0.1194087072819421,0.0557958334052573,0.1745521061971685,0.4879209816565014,0.167691772045273,CN1C(C(=O)Nc2ccccn2)C(=O)c2sc(O)cc2S1(=O)=O,1,3.548243195,CN1C(C(=O)Nc2ccccn2)C(=O)c2sc(O)cc2S1(=O)=O
9813,0.5732475000977801,0.7414821553482529,0.0170589283239969,0.3347144589296623,0.4262620267707718,0.0118621935246749,0.0115168007988951,0.0059087712177403,0.3491625639218463,0.3522281104621141,0.0103079165089854,1.0,0.5304087635502232,0.3568926145356178,0.232271328321076,0.948300141801244,0.0,0.5345465809059926,0.0154774519135791,0.0735584310582511,0.8556468696441382,0.020597102299143,0.0117676868936538,0.1794447778928274,0.0654095241471157,0.0122172715355769,0.0348050545467574,0.4880211132882243,0.068607383425894,Cc1cc(C(=O)c2ccccc2)ccc1N,2,2.479727458,Cc1cc(C(=O)c2ccccc2)ccc1N
13150,0.4394215208581848,0.935192583590578,0.008008867950672,0.2600870018801159,0.2707471917108931,0.0126340903972739,0.0077626507955759,0.0119034857091006,0.3524658694710765,0.2464830775684706,0.0402155468199098,1.0,0.4346989114008482,0.3602096850401381,0.0815295998548637,0.9645100897718636,0.0,0.6870853062130287,0.0072663924857671,0.0289035036829259,0.7110158762946117,0.0,0.0055786912192356,,,0.0,0.0347352969199036,0.4883123046519515,0.0,CCC(C)(C)CO,2,1.6980000000000002,CCC(C)(C)CO
10139,0.5761595540378932,0.936826276672804,0.0232189869158138,0.2665953851883053,0.516946084467565,0.0460870040075247,0.0660694837156544,0.0359244201860651,0.3526344290371322,0.4041612274691637,0.0375115899470802,1.0,0.6916663913301636,0.3567606433396696,0.2458714796989659,0.9474519836482792,0.0057442031551818,0.379068401882535,0.0210664319965517,0.1286590975365562,0.8558306159418483,0.0780986549907057,0.0529173882124565,0.1928295520415288,0.0794975898013985,0.0347477773812626,0.2040105832410269,0.4879859257193013,0.1008124636909966,CCOCC1COC(Cn2ccnc2)(c2cc3cc(Cl)cc(Cl)c3o2)O1,2,2.599072652,CCOCC1COC(Cn2ccnc2)(c2cc3cc(Cl)cc(Cl)c3o2)O1
72,0.4413985422874846,0.7069572713987177,0.0067578534808685,0.3088902546361719,0.2666720494210046,0.0118621935246749,0.0066355228159377,0.0059087712177403,0.347337394317237,0.2864083541287726,0.0489479309358998,1.0,0.4549299252087643,0.3612646193469309,0.1050752565993124,0.9694576000186034,0.0,0.5190643416846985,0.0061313553995079,0.0280895348853616,0.8556364499404568,0.0,0.0055900448127179,0.0213118718430335,,0.0,0.0348050392368717,0.4880212173559277,0.0,CCCCC(C)=O,2,1.587398888,CCCCC(C)=O
1633,0.6024530160184309,0.7632727076121598,0.0406579702686118,0.3096759090348657,0.5336504542271998,0.0118621935246749,0.0119541749076206,0.0156890970749411,0.3472748823487642,0.4298117228159131,0.0485715884059391,1.0,0.6097522079333414,0.356531647740779,0.2353757877609335,0.946542959639322,0.0058633814946676,0.4959971978269892,0.0368887053034248,0.1016765843802512,0.8558484917666304,0.0492787156696421,0.0451493862309136,0.3483991183210301,0.135836931736086,0.0213321987069794,0.0348151201604649,0.4879702532883835,0.2174134813852406,CCCc1c(Cc2ccc(-c3ccccc3C(N)=O)cc2)c(=O)nc2n1CN=N2,1,3.111086564,CCCc1c(Cc2ccc(-c3ccccc3C(N)=O)cc2)c(=O)nc2n1CN=N2
3516,0.1304759662828103,0.7124448142238201,0.0,0.2595895039954866,0.3474764592939398,0.0,0.0088466701327271,6.257541731269304e-05,0.6951223503216452,0.2312332974709828,0.0569382194592989,1.0,0.374577300826533,0.3593325527988675,0.1312192054314444,0.9602494773947272,0.0,0.6742542322666425,0.0,0.0,0.434926104238643,0.050756067621066,0.0,0.1788688462419052,0.0435212632934126,0.0592382780599119,0.0021880206648595,0.7891531342869311,0.0,C1C2CC3CC1CC(C2)C3,3,1.134298259,C1C2CC3CC1CC(C2)C3
9482,0.5756119325668492,0.9356417148256512,0.00365407074566,0.2575285317359843,0.3585660800891936,0.0234642423857228,0.0660640369092194,0.0431742920622317,0.3524258177424208,0.3852778073778736,0.0095658209163945,1.0,0.6412923113153276,0.3626919548313555,0.1571111437415668,0.9767044476003134,0.0,0.5931550522817022,0.0033153140209407,0.0280895348853616,0.8535953889136023,0.0164835164835164,0.0257768204366781,,,0.0222143542724669,0.2040105694116107,0.4877358157411264,0.1318076500225232,ClCC[N+]1(CCCl)CCCO1,0,4.424012178,ClCC[N+]1(CCCl)CCCO1
5773,0.5740474837043397,0.7545680241782079,0.0049367564678635,0.2843147624758598,0.5099019001477068,0.011719501361781,0.0660276000825652,0.0138657597339222,0.3526825545436176,0.344193883263604,0.0184810815636996,1.0,0.5419822689631799,0.3568935371811239,0.2432647123669425,0.948277748190488,0.0,0.3750942437973579,0.0044790862233077,0.0754854535284803,0.8535881398419529,0.0411953956780074,0.0198788684228433,0.3660269761556876,0.1192486314362752,0.0252880485976612,0.2040017879858011,0.4882211483235383,0.0575559295824074,COc1ccc2c(c1)CCN(c1ccccc1)C2c1ccccc1Cl,2,2.543895533,COc1ccc2c(c1)CCN(c1ccccc1)C2c1ccccc1Cl
663,0.4423436729893879,0.9364908196046692,0.0177200657178487,0.261218816384597,0.6047464003728352,0.047020697610018,0.0660279997933813,0.0174208937827319,0.349034855468235,0.4432671575858347,0.2230060444332589,1.0,0.4823853256990948,0.3566286708429724,0.1515384696889953,0.9469570717795552,0.0114845687697843,0.3823582160909498,0.01607729746233,0.0463115495032625,0.8566825334018139,0.0440062455546975,0.0318852009978711,0.3235007565094573,0.1624393939851135,0.0150004345634222,0.2040017953794266,0.4879281579409351,0.0,Cc1c(C)c2c(c(C)c1OC(=O)C(C)(C)Oc1ccc(Cl)cc1)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2,3,1.797466475,Cc1c(C)c2c(c(C)c1OC(=O)C(C)(C)Oc1ccc(Cl)cc1)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2
6826,0.5749551954108594,0.7631978408614866,0.0433262732833191,0.2665441742488363,0.549427368041396,0.0706023924964739,0.0660861889641418,0.0651021701939157,0.348864280654181,0.4280837505950987,0.0292568759261472,1.0,0.6636961064271312,0.3571289841650711,0.2042071725269202,0.949226282403794,0.0235981494225823,0.4061612223411777,0.0393096388355093,0.0795083552903469,0.8568961734022199,0.029131413609085,0.0618253099448377,0.2376429387888,0.2724869961466239,0.0092917411603943,0.2040106159465239,0.4878610735121208,0.073494260214388,CCOC(=O)C1=C(COCCOCCN)N=C(C)C(C(=O)OC)C1c1cccc(Cl)c1Cl,1,3.554328795,CCOC(=O)C1=C(COCCOCCN)N=C(C)C(C(=O)OC)C1c1cccc(Cl)c1Cl
5691,0.4423031458035613,0.7404360050199063,0.0140659949721886,0.2849721515459004,0.4895041093994829,0.0353011962482369,0.0113450440980639,0.013284044807376,0.3490830636358251,0.4077433075936601,0.0489479309358998,1.0,0.4960837426803447,0.3570219575568329,0.1879228172448673,0.948943995131231,0.0,0.3802330510090974,0.0127619834413893,0.0,0.8566354405504465,0.0197704806794818,0.0189027117818515,0.2213427413351654,0.0857373072676354,0.012091962873991,0.0348416036599638,0.4879381558714948,0.0,COc1ccccc1OC(=O)C(C)c1ccc(CC(C)C)cc1,2,2.180434876,COc1ccccc1OC(=O)C(C)c1ccc(CC(C)C)cc1
3186,0.6089626315527819,0.7643908953602576,0.0465211108691779,0.3098336514824375,0.5574956854897407,0.0,0.0119611239080048,0.0407063917541088,0.3490665475851623,0.4339868847140904,0.0584224106444807,1.0,0.6043263353375484,0.3565302554293795,0.2313501907001809,0.9465553059618482,0.0,0.4988348138973445,0.0422082936728865,0.1048565674296054,0.8556898115054672,0.0693912932136531,0.0607245080593114,0.3594666974346714,0.1566775071948538,0.0262479063671882,0.0348054669636367,0.4880195587441726,0.3123403685737789,CCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)nc2nc(CC)[nH]n12,1,3.166835503,CCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)nc2nc(CC)[nH]n12
5894,0.4422897774122376,0.7457328170766754,0.0184207921772006,0.275390303794586,0.4433880684246593,0.0362157852837298,0.0109322019767654,0.0179377671254238,0.3491249980565659,0.4307120583227452,0.0584224106444807,1.0,0.5008531851771104,0.3572517139530587,0.1568399476148902,0.9499944799964865,0.0059250464290919,0.4151653143432858,0.0167130619062157,0.0,0.8565245955718781,0.0115556796277628,0.0184125400318085,0.1443348946579197,0.0391923478606474,0.0060459814369954,0.0348409173787888,0.4879419734687044,0.0,CCCCC(CC)COC(=O)c1ccccc1O,3,1.602577279,CCCCC(CC)COC(=O)c1ccccc1O
1242,0.5737014058536312,0.7399292083796546,0.0151744888061917,0.1180160320017845,0.4124548969960433,0.0235816948864559,0.1356450916243068,0.0191620004775122,0.3490252805594055,0.4636179947774871,0.0187967514220974,1.0,0.6306314943192556,0.3572633749205317,0.1929087692144876,0.8493906718259966,0.006048062309157,0.4621044920670841,0.022855192974264,0.0803379388413939,0.8566161719778351,0.0103605389184842,0.0250458880118807,0.0913391165215383,0.0239506741958061,0.0060459814369954,0.1745016947257686,0.48795398874231,0.0770993974899253,CCSCc1ccccc1OC(=O)NC,1,3.051756254,CCSCc1ccccc1OC(=O)NC
6763,0.9956565671384612,0.7483796401121193,0.020016231516855,0.1188457377508603,0.5290178222977153,0.0234964428933982,0.135645852391524,0.0541731027136955,0.347316197905377,0.3477600634412712,0.0424029829813264,1.0,0.6743666957780086,0.3571606301771816,0.2272975718583331,0.8492489881880613,0.0,0.5387913823785696,0.0272480738492483,0.262485620844831,0.9951927217479624,0.0403355730406687,0.0449485741128892,0.3464330067283093,0.1102730933072013,0.0213547136170864,0.204001791606418,0.4132595370485425,0.1381360085962461,N=C(O)CCN1CCN(C2Cc3cc(Cl)ccc3Sc3cc(F)ccc32)CC1,1,2.949258689,N=C(O)CCN1CCN(C2Cc3cc(Cl)ccc3Sc3cc(F)ccc32)CC1
3267,0.5751906999865348,0.7609191682702224,0.0028187414636077,0.1125933755276749,0.5201968550655253,0.0112994889368166,0.1358807835876624,0.006678571760182,0.3524456555574415,0.4435555504290185,0.0374055589045761,1.0,0.5464050097140477,0.3574112369419369,0.2395180173029605,0.8449814762571984,0.0,0.5011809033398376,0.0217884017887609,0.1031682647954488,0.713786494186016,0.0907511268009102,0.0286030715827703,0.255844682122639,0.0498918282637756,0.0890781366570711,0.1745175815899568,0.5353094778944534,0.1030056640319692,CCN1/C(=C/C=C/C=C/c2sc3ccccc3[n+]2CC)Sc2ccccc21,1,3.339973016,CCN1C(=CC=CC=Cc2sc3ccccc3[n+]2CC)Sc2ccccc21
490,0.5747191320432516,0.9414178258239848,0.0616678873295195,0.0320406725093185,0.5346762775085886,0.0879054043378725,0.1359582268600792,0.0430166599114332,0.3449567963429644,0.4655247631571914,0.0232711470328495,1.0,0.7186209881168029,0.3566374349379444,0.320766226486229,0.8461494586731645,0.0471593461456501,0.5261085662050942,0.0619708697760456,0.0722409202016254,0.8561129298111647,0.0771584489487472,0.0669789682405276,0.2868156985842134,0.2244852797654961,0.0340449191613592,0.1745610806845893,0.4878236838562553,0.0453072385007102,O=C1c2ccccc2C(=O)C1c1ccc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2n1,2,2.092839901,O=C1c2ccccc2C(=O)C1c1ccc2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2n1
1167,0.5748888601372169,0.9375352090913348,0.0169639145667966,0.26411119670734,0.4370858902486593,0.0118621935246749,0.0103659193117258,0.0159852298733252,0.3491269541292721,0.3511782096523109,0.0285147803335563,1.0,0.5653435010682383,0.3579194747068451,0.2234314423315723,0.9534227249245744,0.0053748415262029,0.5271054578842009,0.0153912465652556,0.1327774901035719,0.8556471257635101,0.0096665144093944,0.0191486028227892,0.1093430590394393,0.0239506741958061,0.010815380387059,0.034805060282223,0.4880210650552792,0.1470547527486368,CC(C)(C(=O)c1cccnc1)c1cccnc1,2,2.637806527,CC(C)(C(=O)c1cccnc1)c1cccnc1
7915,0.4429331955894453,0.7587418509781291,0.063671094043825,0.2554028270073423,0.6027130752556386,0.1552399769725259,0.0117441302100813,0.0935806703498389,0.3490937198967551,0.4566504104281049,0.0826379231133344,1.0,0.5819563113826403,0.356788096513952,0.2124120318429391,0.947740664759967,0.0663274565814889,0.3802177710735852,0.0577683590452757,0.0517788028056728,0.8567645914314547,0.1083664773503264,0.0841059041016029,0.3909561930029684,0.5793205232283335,0.0495235848326922,0.0348947456379528,0.4878924515845659,0.0,COc1cc([C@@H]2c3cc4c(cc3C(O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)C3COC(=O)[C@@H]32)OCO4)cc(OC)c1O,2,2.518,COc1cc(C2c3cc4c(cc3C(OC3OC5COC(C)OC5C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1O
10903,0.5771953833601653,0.7722699736885885,0.0287733328054791,0.3259159290599633,0.3915290485485193,0.0,0.0077635373726976,0.0193726594955367,0.348893624141225,0.4715262528621554,9.134120781371808e-05,1.0,0.7160360981276103,0.3598649376994013,0.2264230721259056,0.9633795217245504,0.0,0.4764196789470716,0.0261058529839621,0.0616637058756298,0.8559145544872789,0.0399525557733409,0.0391349756685129,0.0196170533554805,0.0512502846513989,0.0093746735683407,0.0348155442446994,0.4879707582010026,0.3972791584066032,Cn1c(=O)c2[nH]cnc2n(C)c1=O,1,2.852554726,Cn1c(=O)c2[nH]cnc2n(C)c1=O
12950,0.4394237088591897,0.936116798586805,0.008008867950672,0.2533801422193936,0.3570856179477237,0.0126340903972739,0.0085198529075576,0.0113950958760366,0.3532192951109387,0.2467258376569988,0.0776459182479123,1.0,0.4264165177321695,0.359598970369963,0.1010859028750363,0.9615455352642712,0.0,0.6732541153694418,0.0072663924857671,0.0,0.7113017493848922,0.0109890109890109,0.0058296445985594,0.0730229006955013,0.0048356959214902,0.0181379443109865,0.0347353348141646,0.4883122732378167,0.0,CC(C)(C)[C@H]1CC[C@H](O)CC1,2,1.892842837,CC(C)(C)C1CCC(O)CC1
9943,0.5752686224338872,0.7714394769665315,0.0122528157722836,0.3009337871807353,0.4195167021942105,0.0,0.0117178986617273,0.0046793881286322,0.3545057361364967,0.3437382640914718,0.0379892600421372,1.0,0.4962090272786476,0.3566101891538372,0.1865441829740707,0.9469821259980248,0.0,0.4375506812674852,0.0111168980442161,0.1041857607159348,0.7171982716557107,0.0649794994312192,0.0131124993741197,0.1844069929964872,0.0746524587900865,0.0405514612556983,0.0176207162217972,0.5352901643544443,0.1645456351398649,Cn1c2c(c3ccc(N)cc31)CCCC2,2,2.453459308,Cn1c2c(c3ccc(N)cc31)CCCC2
153,0.5744023969294416,0.93741741747469,0.0253647142659197,0.0208196808628158,0.3139881084007939,0.0,0.1429201303092045,0.006678571760182,0.3494454823195432,0.3129778614358094,0.0292568759261472,0.9033934495658924,0.6435537131602951,0.3619005976251159,0.1210536464246647,0.8270407224589967,0.0064418617943214,0.6520593339611632,0.0380632531743323,0.0286317194552897,0.5694818144580281,0.0,0.0300410438429604,,,0.0,0.1748346619662927,0.5357336952752955,0.3662702200053328,CCCCNP(N)(N)=S,2,1.772572147,CCCCNP(N)(N)=S
12867,0.4421285231837477,0.9374215019859372,0.0184207921772006,0.0299597370057686,0.2941765895923176,0.0345934632591891,0.1358120783416669,0.0179170328092186,0.3493830659045847,0.4262621450458009,0.0295314241124171,0.8526328792263711,0.6132783154249699,0.362242678496784,0.1228149268321213,0.8678103755280772,0.0075394442534882,0.5422598094911328,0.0202367055189382,0.0291569930313105,0.8541998850893988,0.0,0.0242430062792414,,,0.0,0.1650831450918234,0.488127590355198,0.0,CC(C)OP(C)(=O)O,3,1.3570144219999998,CC(C)OP(C)(=O)O
6246,0.9965224255287396,0.936178730558783,0.0,0.228836022959571,0.3576103798846617,0.032587057488373,0.2091794954894709,6.257541731269304e-05,0.3532232310347518,0.4661441334994097,0.009205005846731,1.0,0.680567553893885,0.3572721744974837,0.3289307881577902,0.949778610146234,0.0116527067245972,0.6268549542361163,0.0,0.0195670613903706,0.9966155524735232,0.0109890109890109,0.0226528889479021,0.0554854058182344,0.0145070877644708,0.0060459814369954,0.5908965420772596,0.41318882560635,0.0,FC(F)(F)c1ccccc1Br,2,1.917627125,FC(F)(F)c1ccccc1Br
12848,0.5740484859210853,0.7626797234649072,0.0294146756665808,0.2948438338237006,0.5731043001194371,0.0706023924964739,0.0661502425218679,0.0530951031645303,0.3488887826414945,0.4469321914820776,9.134120781371808e-05,1.0,0.6796735902913943,0.3572486931094017,0.270323117575469,0.949708076127176,0.0118500928581839,0.3782295045912345,0.0266877390851457,0.024880933399369,0.8569140397928219,0.0372628780099251,0.0687608545818693,0.3146638795628915,0.1585716259910136,0.0160502701758229,0.2040281868210197,0.4878635273091447,0.0379780301835987,COc1c(Cl)ccc(Cl)c1C(=O)OCCN(CCOC(=O)c1c(Cl)ccc(Cl)c1OC)c1ccccc1,3,1.671937417,COc1c(Cl)ccc(Cl)c1C(=O)OCCN(CCOC(=O)c1c(Cl)ccc(Cl)c1OC)c1ccccc1
3358,0.9965228780431918,0.9361499352694136,0.0170787228567469,0.2753919529177336,0.4005932326922155,0.0447678512127941,0.0660272151250278,0.0050394769050991,0.3472836257733024,0.4723077437408223,0.009205005846731,1.0,0.878519279059018,0.3572492271878038,0.3410008614129039,0.9499654849198804,0.022184732019681,0.5250166504856495,0.0154954113611465,0.0265388823119662,0.9966650704737516,0.0124260028731327,0.0407268077474883,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.2040017843575772,0.4131885603420078,0.0898848663014647,O=[N+]([O-])c1cc(C(F)(F)F)ccc1Cl,2,2.3218401440000003,O=[N+]([O-])c1cc(C(F)(F)F)ccc1Cl
6680,0.5783246329520166,0.9412547685925255,0.0661889586096319,0.031787975816148,0.5038033148361057,0.0696763982515791,0.1359128126076516,0.0533196084943143,0.3465310095492676,0.4649448763926836,0.0175316273635084,1.0,0.7802924603919871,0.3572643010585959,0.2553096475910784,0.8463958053260484,0.0322324419292782,0.4073855785356702,0.0630628041881431,0.0,0.8557659626973635,0.0223336805018066,0.0759252189264892,0.0837029807218528,0.079828248546726,0.0087666730836434,0.1745499618702922,0.4878742764217466,0.2517218454181305,COc1nc(C)n/c(=N\C(O)=N\S(=O)(=O)c2ccccc2C(=O)O)[nH]1,3,1.690010505,COc1nc(C)nc(=NC(O)=NS(=O)(=O)c2ccccc2C(=O)O)[nH]1
9590,0.595744594797248,0.7310881215323879,0.0121578020150834,0.3580312896069583,0.3604645793161761,0.0,0.0106782363795245,0.0149877504587259,0.6192035587857262,0.3463481557603478,9.134120781371808e-05,1.0,0.5769962434650833,0.3574502020144128,0.2528796928327646,0.951090614246058,0.0,0.5139058944292119,0.0110306926958926,0.024880933399369,0.7335405056660204,0.0155408083777263,0.0205410627791694,0.0519762343261673,,0.0102259121364473,0.018786363895306,0.5276571828195028,0.3514976045871815,c1ccc(-n2cnnc2)cc1,1,3.03475712,c1ccc(-n2cnnc2)cc1
8175,0.5815756949906474,0.7570504833659724,0.0318454442882875,0.294649283390072,0.4010118530761141,0.0366770776463699,0.066067739257296,0.0162358704725341,0.346850842070009,0.460230033489291,9.134120781371808e-05,1.0,0.804133144613544,0.3572403346101424,0.3743067493685305,0.9497429466806068,0.0214424651903612,0.5250645754657467,0.0288931592464215,0.0485116829857878,0.99520109925099,0.0154075728370171,0.0410903776793469,0.0732731466857112,0.0790736641433735,0.0045344860777466,0.2040105738711363,0.4852862158933175,0.089826093373407,O=C(O)c1cc(Cl)cc([N+](=O)[O-])c1Cl,2,1.828862361,O=C(O)c1cc(Cl)cc([N+](=O)[O-])c1Cl
13286,0.4414119335418931,0.5074894767349902,0.0104119242265286,0.3205347639468973,0.2654883583347613,0.0235816948864559,0.005087242341392,0.0197747573321566,0.3417798493470311,0.3225723527074997,0.0197823962175663,1.0,0.5193770890361756,0.3626418845390316,0.1178059883370762,0.9760558795464012,0.0,0.4933061094992563,0.0094466694204486,0.0569930385682876,0.8546275880054351,0.0,0.0119917300313616,,,0.0,0.0348066619272672,0.4880105376133501,0.0,CCOCCC=O,2,2.055,CCOCCC=O
2443,0.9965242464980352,0.9380221963627128,0.0234842336546645,0.2565267010974293,0.5436211187999102,0.06788825373661,0.0660279146483282,0.0123403846090867,0.3253531260880833,0.4772237267139464,0.0386450887513343,1.0,0.6852998360961179,0.3572319505376739,0.2582198706246528,0.9499383935903102,0.0402321334759201,0.4115073713201868,0.0213070885939548,0.024338748829441,0.9966195017109066,0.1439039721915758,0.0477040180567805,0.2428193706721668,0.1102021534088252,0.1618105179715937,0.2040017909431493,0.4131881165908252,0.0351456385089622,CC1(C)[C@@H](/C=C(\Cl)C(F)(F)F)[C@H]1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1,1,3.90488549,CC1(C)C(C=C(Cl)C(F)(F)F)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1
10625,0.5958606412553331,0.7424765526373133,0.02185316415606,0.2853944256660533,0.5189098072555463,0.0118621935246749,0.0113174866130459,0.0341062388807197,0.3488456197067897,0.4177571344359428,0.0383550131047673,1.0,0.5711852606605382,0.3571413818188627,0.21638320898484,0.9495634464085012,0.0,0.4906374685262419,0.0198272301144016,0.1081410700519867,0.8558480669055117,0.0251896231199953,0.0329828753213866,0.2378317743065993,0.0539425339374793,0.0175901849028566,0.0348150915480634,0.4879702878373693,0.1478870752647696,CC(Cc1ccccc1)N(C)C(=O)Cn1nc(-c2ccccc2)ccc1=O,2,2.78,CC(Cc1ccccc1)N(C)C(=O)Cn1nc(-c2ccccc2)ccc1=O
6359,0.4422714680482125,0.7086907379577437,0.0104119242265286,0.2866625833338209,0.3670978458718026,0.0235816948864559,0.008482978101667,0.0122672651412479,0.3418180627672265,0.3920632130083973,0.0674293429467405,1.0,0.4796836786201938,0.359492749915008,0.1236183824113024,0.960999342604438,0.0,0.4161523173266436,0.0094466694204486,0.0302896683678868,0.8565462498203565,0.0,0.0121050994638085,0.0467219103328348,0.0072535438822354,0.0,0.0348392982272941,0.4879543601705014,0.0,C=CC(CCCCC)OC(C)=O,2,2.301673297,C=CC(CCCCC)OC(C)=O
5775,0.9958090732301932,0.756735824093666,0.0303489776123834,0.3261470218438759,0.4965745936888669,0.0688880947651606,0.0110688416108151,0.0265051944199145,0.3489165672562692,0.4225927503279474,9.134120781371808e-05,1.0,0.7190495051444741,0.3572398533239692,0.2469328601685177,0.9499164575617244,0.0290431757438718,0.3762013370232085,0.0275354250103266,0.0,0.9953499101969296,0.0281058497451674,0.0494777551770777,0.1502414005750737,0.1323801536929125,0.0104719470304945,0.0608378179286526,0.4132079116402044,0.1044827904287664,COc1cccc(OC)c1C(=O)NC(=O)Nc1c(F)cccc1F,1,2.827749115,COc1cccc(OC)c1C(=O)NC(=O)Nc1c(F)cccc1F
9950,0.4401960080111922,0.7079792897753036,0.0153170094419921,0.2742656049734864,0.4191035726294796,0.0360730931208359,0.007502675407881,0.0381102884387411,0.3524212595796747,0.2929107665063464,0.0689135341319223,1.0,0.4671627190610847,0.360570691086175,0.0973509080807278,0.9662694779069212,0.0,0.495129437990372,0.0138970205276485,0.0,0.8534762826728826,0.0,0.0188920798781572,0.0706395955823814,0.017271424783737,0.0,0.0347684313718978,0.4881890451155437,0.0,CC(C)CC(CC(C)C)OCCOCCO,3,1.427649119,CC(C)CC(CC(C)C)OCCOCCO
7137,0.5741104102865482,0.7349676733090243,0.0285793463845285,0.2678976299932128,0.3830792370614392,0.0237243870493498,0.0086439440072693,0.0121308184724342,0.3417466000122435,0.4013856436874721,0.029998971518738,1.0,0.5959743634837693,0.3593843034545843,0.1410194432508326,0.9604892849827386,0.0059863973747327,0.5546819820064661,0.0259298503978017,0.0258894014028364,0.8558257429260703,0.0,0.0234448126815636,0.0416081845255553,0.0456588129002588,0.0,0.0348150311467263,0.4879712276120985,0.1741071806998888,C=CCC(C(=O)NC(N)=O)C(C)C,2,2.244192269,C=CCC(C(=O)NC(N)=O)C(C)C
1432,0.5734056961018157,0.7416575917373665,0.0366198855876006,0.3168311692005285,0.4368571946526273,0.0252681807945478,0.011386284227786,0.0103867997195363,0.3544934008592128,0.3525008377247038,0.0095658209163945,1.0,0.605534278473642,0.3570044269642708,0.2144625277479775,0.948855403113634,0.0,0.6154562333696263,0.0332249779996767,0.1265288993429819,0.712391565879141,0.0323859843376568,0.0234890303134009,0.2102592363360762,0.0766917088571814,0.0104719470304945,0.0347446681696308,0.4882607461240783,0.1297073247560002,Nc1ccc(O)c(Cc2cc(N)ccc2O)c1,1,3.598803709,Nc1ccc(O)c(Cc2cc(N)ccc2O)c1
2938,0.5740436554419899,0.7051363929333019,0.0092915536728755,0.3025005232683577,0.3198848875664945,0.0126340903972739,0.0061951577730464,0.0367047201832398,0.3527104769359503,0.2531096832423553,0.0285147803335563,1.0,0.5160739907968787,0.3616471070356816,0.1029685143662195,0.9716738800790692,0.0,0.5434711468331905,0.0084301646881341,0.0286317194552897,0.71189645953405,0.0063445084526332,0.0129117590635645,,,0.0172071648288032,0.0347353041919043,0.4883122416411301,0.1507504889755684,OCCN1CCCCC1,2,1.997663447,OCCN1CCCCC1
4288,0.4430334023521305,0.9378624228734606,0.0348898434252459,0.0243854316981817,0.4315902807076903,0.0808422639966082,0.1391438752561816,0.0461869739617099,0.3488362410944761,0.4611829231495328,0.0173125602369157,0.8416026033481084,0.7031965644909237,0.3619476571027017,0.1860195749662672,0.8419497711659679,0.0238083328256828,0.405190995865942,0.0442664463641098,0.0622072743309023,0.8569484600090209,0.0,0.0558757365050599,0.0307370380080616,0.0239506741958061,0.0,0.1745771101166162,0.4878586823579502,0.0,COC(=O)CC(SP(=O)(OC)OC)C(=O)OC,1,3.443896133,COC(=O)CC(SP(=O)(OC)OC)C(=O)OC
1054,0.5752858860157273,0.7396068341176151,0.0242918505908667,0.2928123878084619,0.3864366309841879,0.0247454898138484,0.0660853845381392,0.0114232730375031,0.3490208285643589,0.4148893423207769,9.134120781371808e-05,1.0,0.811142300848802,0.3574460761087188,0.2993816969600762,0.9507666758680224,0.0059863973747327,0.5907755911540313,0.0220398340547044,0.024880933399369,0.8556466549042667,0.0161929921688284,0.0358378249691222,0.0832281087273516,0.0349164124699611,0.0052359735152472,0.2040106008982186,0.4876900308827406,0.1847555609748278,O=C(NO)Nc1ccc(Cl)c(Cl)c1,2,2.077305038,O=C(NO)Nc1ccc(Cl)c(Cl)c1
9586,0.4400811435276601,0.504191199226091,0.011662938696332,0.3120554094613158,0.2363822512865371,0.0243535917590549,0.0050300184224337,0.0257694718235169,0.3524214291955359,0.2558911472029765,0.0095658209163945,1.0,0.5061179535012578,0.3627097235885008,0.089630327803794,0.9766216549129946,0.0,0.4882571930360792,0.0105817065067078,0.088910644531303,0.8532272883594308,0.0,0.0117269315642043,,,0.0,0.0347605911295493,0.4881988635278051,0.0,COCCCO,3,1.198194713,COCCCO
7705,0.4420953092951181,0.7669975005299507,0.0199687246382549,0.2289930414237957,0.5696237196010426,0.0235625903194555,0.2091796533088654,0.0052246875684245,0.3491170411302498,0.4461242075198005,0.0365050688569554,1.0,0.5199308156802062,0.3565370514840829,0.2772313928855875,0.9463495432190298,0.0,0.4077871708715378,0.0181174907059858,0.045456462793207,0.8559159700361257,0.0672989483968738,0.0246195643229496,0.6269987431189987,0.2789599826444224,0.0360296921875336,0.5908965451611454,0.4879375526359049,0.0,O=c1c(C2CC(c3ccc(-c4ccc(Br)cc4)cc3)Cc3ccccc32)c(O)oc2ccccc12,0,6.514735309,O=c1c(C2CC(c3ccc(-c4ccc(Br)cc4)cc3)Cc3ccccc32)c(O)oc2ccccc12
10268,0.5737777999194626,0.7055093705233805,0.0255428650606702,0.2821057583954262,0.3940126721313334,0.0252681807945478,0.0060855757775911,0.0491916017062379,0.3524253806153067,0.265242910769966,0.0573039725219291,1.0,0.5349201913594982,0.3618523769273993,0.0926565078264354,0.9726413751242206,0.0,0.6550661675492037,0.0231748711409636,0.1101266108561084,0.7111688228647705,0.0,0.0246099996379243,0.0632396870603325,0.0029014175528941,0.0,0.0347445421191405,0.4882608548532183,0.1775508638032056,CC[C@@H](CO)NCCN[C@@H](CC)CO,3,1.477789214,CCC(CO)NCCNC(CC)CO
342,0.5747894235845166,0.9423186464607208,0.0246639878065678,0.0312155679305291,0.4680190862878328,0.0208265225705754,0.1359127747337558,0.0444262936006497,0.3469402576994581,0.4152855834628836,0.0167895317709175,1.0,0.6656734090114368,0.3563332933565938,0.2128141926750942,0.8463969488298159,0.0099489743934044,0.5309964939021026,0.0253874750812664,0.1872413740884212,0.8550249799989459,0.02720462478391,0.0399091150369223,0.1463941541793239,0.0345428495674741,0.0099191705986397,0.174549958641641,0.4879906288602218,0.1948895797905237,O=S(=O)(c1cccc2cnccc12)N1CCCNCC1,1,2.93940897,O=S(=O)(c1cccc2cnccc12)N1CCCNCC1
13048,0.99565646843609,0.7478479666110416,0.0184524634296007,0.2903614530382117,0.5052197552286702,0.0463062409072552,0.0660275105156227,0.0243463512695696,0.3488926249240313,0.4203941937401777,0.0486632600608939,1.0,0.6557196391890507,0.3572652333105266,0.2315551604023406,0.9501212003608837,0.0235595616841963,0.413159885847922,0.0167417970223235,0.0492196822288101,0.9951934254608176,0.020597102299143,0.0372786485788932,0.2116726283526367,0.1237793778060085,0.0122172715355769,0.2040017882967523,0.4132595280623571,0.0558240416120157,CC(C)OC(=O)[C@@H](C)N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1,2,1.958821803,CC(C)OC(=O)C(C)N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1
11582,0.4399786546059663,0.504191199226091,0.011662938696332,0.3223851792515519,0.2363822512865371,0.0243535917590549,0.0039307106952511,0.0252610819904528,0.3524214291955359,0.2848221236124001,0.0103079165089854,1.0,0.5061179535012578,0.3637409665299126,0.089630327803794,0.9816248236839664,0.0,0.4958737609110079,0.0105817065067078,0.0289035036829259,0.8532389447752265,0.0,0.0119094021417303,,,0.0,0.0347571016612056,0.4882129249054315,0.0,CCOCCO,2,1.6594836730000002,CCOCCO
1956,0.99565636775773,0.9356450792148188,0.0080405392030721,0.2524947932216096,0.490628352589174,0.0227245460207992,0.0109966506356827,0.0307100056918795,0.3491597272866547,0.3472871834632732,0.0853616585850416,1.0,0.5214810096964165,0.3572292758656992,0.161555017593989,0.9499262332401548,0.0,0.5276862263826803,0.0072951276018749,0.0524282837148027,0.9951924765413824,0.0360034254672308,0.0191515781312383,0.1300348309060054,0.0190096627068851,0.0374514795010607,0.0608287799232927,0.4132595965027972,0.0606321143519149,O=C(CCCN1CCC2(CCCCC2)CC1)c1ccc(F)cc1,1,3.2006426,O=C(CCCN1CCC2(CCCCC2)CC1)c1ccc(F)cc1
9234,0.5763566890621739,0.7428777538671345,0.1348561927195708,0.2701014729210277,0.685690894808913,0.1437474238784032,0.0111994110822103,0.1389770077464595,0.3468355649189198,0.4357268345114205,0.1909527427535915,1.0,0.6187292451898111,0.3572436228291024,0.166595660301447,0.9500314504909676,0.1190253140801763,0.4902187485455766,0.1223541243871337,0.1445461458467539,0.8571534905855294,0.0063445084526332,0.134652261247332,0.0,0.5600062327788865,0.0069812980203296,0.0349177261677803,0.4878636935504582,0.1713929296405055,C=C1C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(C(=O)O)C(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(C=CC(C)=CC(C)C(Cc2ccccc2)OC)C(C)C(=O)NC(C(=O)O)CCC(=O)N1C,0,5.298935563,C=C1C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(C(=O)O)C(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(C=CC(C)=CC(C)C(Cc2ccccc2)OC)C(C)C(=O)NC(C(=O)O)CCC(=O)N1C
4576,0.4434072265360878,0.9410172766028688,0.0215245749124091,0.0322107390034134,0.4580348324912597,0.0320905086442613,0.1359166628467283,0.013174307200049,0.3456957629005232,0.4509720214206433,0.0569137373830136,1.0,0.572232001539019,0.3574588863420086,0.2052212638068657,0.8461927322901092,0.0100431069485116,0.5660544310668884,0.0225391066970779,0.024338748829441,0.8550256793584377,0.0430223500162194,0.0239797075722556,0.1636780106909293,0.1368447954425626,0.0259345240513648,0.174551691806929,0.4879634130562387,0.0,Cc1cc(S(=O)(=O)O)c2c(C)ccc(C(C)C)cc1-2,3,1.639806431,Cc1cc(S(=O)(=O)O)c2c(C)ccc(C(C)C)cc1-2
2442,0.5740451303890779,0.761277238009004,0.0049367564678635,0.2943428873995241,0.5325079536159542,0.011719501361781,0.0660280496742848,0.0315426080321279,0.352465869471077,0.3458991417910603,0.0205244918101572,1.0,0.517234498940733,0.3564834470631494,0.2120025468465194,0.9462235548486164,0.0,0.3814006167547195,0.0044790862233077,0.05301269798274,0.8535999473154806,0.0197704806794818,0.0197568146034612,0.3570177052589697,0.0947899944149648,0.0200085774776548,0.2040017895438713,0.4882402147249952,0.0454873352793055,CCN(CC)CCOc1ccc(/C(=C(\Cl)c2ccccc2)c2ccccc2)cc1,3,1.848825027,CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1
4429,0.5956342165196526,0.7308395915258925,0.0228745620459629,0.3505212623595693,0.425845169180854,0.0118621935246749,0.0109723702554715,0.0163424173659227,0.3491468483716873,0.3961184385197845,0.0205244918101572,1.0,0.6046974941728638,0.3572087360568787,0.2159984851014446,0.9498997327254438,0.0,0.5606647953568801,0.0207539376088791,0.0497904852353766,0.8556471877495746,0.0286992689540778,0.0258713874707023,0.1121197652150999,0.0491289163391381,0.0165831748746287,0.0348051434142661,0.4880207372043339,0.2349219917379522,Cc1cccc(NC(=O)c2cc(C)[nH]n2)c1,2,1.788887221,Cc1cccc(NC(=O)c2cc(C)[nH]n2)c1
3014,0.5741537620190551,0.9378573217599736,0.0221065341752607,0.0157235982663223,0.3954565579205839,0.0461088476255224,0.1437061036066106,0.0447814057062086,0.3417959599887055,0.3976629528036901,9.134120781371808e-05,0.8902863438027148,0.8045765411679385,0.3638382592036311,0.2097595276181869,0.8235003305341254,0.0056513233957859,0.5248429630039206,0.0441946085738402,0.0930391272687172,0.8557142918236899,0.0,0.0500575686693427,0.0182557251738753,,0.0,0.1749161504125128,0.4879716764974136,0.0908942730382295,COP(=S)(OC)SCC(=O)N(C)C=O,1,3.0411783530000003,COP(=S)(OC)SCC(=O)N(C)C=O
10813,0.5750423076560829,0.7540766441593216,0.0258793721174211,0.310259109509836,0.5211545260605414,0.0362157852837298,0.0112993023867236,0.0498430076236418,0.3491098395580186,0.4455637938000241,0.0292568759261472,1.0,0.5888557107064835,0.3571581199267974,0.1972464580522263,0.9496357818930296,0.0,0.4273686603775861,0.0234801817496093,0.0,0.8556673729967477,0.0241425808718403,0.0390637025830645,0.2987457580771432,0.1020647597103434,0.0112819549522427,0.0348108140844777,0.4879982746032859,0.1459449531153898,CCO/C(O)=N/c1ccc2c(c1)N(C(=O)CN(C)C)c1ccccc1CC2,1,3.673102467,CCOC(O)=Nc1ccc2c(c1)N(C(=O)CN(C)C)c1ccccc1CC2
2298,0.5884738570013692,0.7303764513590957,0.0412597240642134,0.3142879007636613,0.4724325098558967,0.0349714871712776,0.0089355916319981,0.0674040620619885,0.3472818118984332,0.5108686368687542,9.134120781371808e-05,1.0,0.6902018069271616,0.3591258990579654,0.1903263364678063,0.959298898051082,0.0048868076169572,0.441732365745376,0.0374346725094735,0.1145268778211588,0.9952016273993376,0.0338795384133199,0.0582725913397842,0.0797808868215285,0.011975337097903,0.0188603134383639,0.0349620232016428,0.4852844587475358,0.3075055209300163,CN1CCN(CC(=O)N/N=C/c2ccc([N+](=O)[O-])o2)CC1,2,2.487990743,CN1CCN(CC(=O)NN=Cc2ccc([N+](=O)[O-])o2)CC1
11431,0.1233941716141506,0.5127524528485696,0.0,0.2971460456347328,0.2433605308500427,0.0,0.0071434788068497,6.257541731269304e-05,0.6429846483398787,0.1878650201750819,0.0569382194592989,1.0,0.3578440242395344,0.3608151081424098,0.0947694261449321,0.9675006646062356,0.0,0.7230263728537839,0.0,0.0,0.3130199312338271,0.0,0.0,,,0.0272069164664797,0.0017667754097162,0.7915265480286109,0.0,C1CCCCC1,3,0.934333356,C1CCCCC1
11202,0.5958575007154681,0.7477347952781787,0.0260575229121716,0.2981335102771807,0.5193584390047754,0.0472699035019176,0.0660275168912433,0.0304834623128257,0.349032997674064,0.4857227406820453,0.0098403691026644,1.0,0.6807257487885848,0.3572504427119896,0.2458318208676171,0.9501044381430356,0.006048062309157,0.4048592012821369,0.0236418167777158,0.0999601171337615,0.8566232640389352,0.038834907753269,0.0524398909458358,0.2105041926023589,0.0470347268990523,0.0186814656391839,0.2040017890476031,0.4876898027045346,0.1500855631829201,COC(=O)N(OC)c1ccccc1COc1ccn(-c2ccc(Cl)cc2)n1,3,1.713572298,COC(=O)N(OC)c1ccccc1COc1ccn(-c2ccc(Cl)cc2)n1
4930,0.5760511178218628,0.7432557640733073,0.0220629862032106,0.1172619882080254,0.4884930402184655,0.0356930943030305,0.1356453052787366,0.0353301795494552,0.3489078955945563,0.3602123224305586,0.0763857252661736,1.0,0.6256204584412507,0.3599189904947509,0.1751640233837801,0.8493697800366667,0.0058740282821991,0.4659893241335138,0.0291050807277167,0.1033614372166921,0.8558600230034253,0.0160413042753415,0.0372173433321507,0.1702746340780994,0.0925901242724322,0.0090689721554932,0.2040017892302571,0.4877229095319868,0.0547654133332586,CCSC(C)CC1CC(=O)C(/C(CC)=N/OC/C=C/Cl)C(=O)C1,2,2.422665865,CCSC(C)CC1CC(=O)C(C(CC)=NOCC=CCl)C(=O)C1
10887,0.4394278492349182,0.7395709601826661,0.008008867950672,0.2968246024514878,0.3209050782801613,0.0126340903972739,0.0660272087641911,0.0052246875684245,0.3543451502614699,0.3402319060871606,0.0103079165089854,1.0,0.6015004005722455,0.3572137202668037,0.2458129489443607,0.9496961065092908,0.0,0.6157526481527045,0.0072663924857671,0.0219728006738215,0.7121836292251443,0.0179449798006093,0.0116089517515532,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.2040017818642157,0.4883122455147202,0.0,Cc1cc(O)ccc1Cl,2,1.759622159,Cc1cc(O)ccc1Cl
254,0.5747966375623947,0.7581943803440278,0.0375779409727033,0.3141474180794107,0.5235105791770286,0.0488498756810038,0.0110004265242438,0.0529393430784672,0.3490990002096815,0.419567598522604,0.0501474512460756,1.0,0.5920424268838955,0.357246288860271,0.175066306432006,0.9500534658577828,0.0,0.41624415839352,0.0340942152619385,0.1579315552873633,0.8565265860510586,0.0260849774746635,0.0446589368027553,0.2205085719826783,0.0861868259015526,0.0095583792495399,0.034842837082234,0.4879328013991805,0.1374626631268908,CCN(CC)CCOC(=O)c1ccc(NCc2c(CO)cnc(C)c2O)cc1,3,1.817397279,CCN(CC)CCOC(=O)c1ccc(NCc2c(CO)cnc(C)c2O)cc1
1520,0.5742240324855692,0.7522880483724921,0.0129772956709356,0.1188466028845313,0.5156879002406458,0.0235816948864559,0.1356458242537075,0.0506835983161011,0.3473770711750562,0.3459208938079641,0.0342298179266122,1.0,0.5916556232150677,0.3572078163217403,0.2105340344471784,0.8492502674599868,0.0,0.493952233649331,0.0208616942942834,0.1816987286870346,0.855654209139704,0.0409900561335608,0.0342966658482901,0.2647359917407612,0.0841173820100242,0.0286674371325674,0.1745017021586926,0.4880102975264911,0.1084489343290939,CC(=O)c1ccc2c(c1)N(CCCN1CCOCC1)c1ccccc1S2,2,2.168499841,CC(=O)c1ccc2c(c1)N(CCCN1CCOCC1)c1ccccc1S2
10933,0.4413986401609311,0.7131762936582738,0.0067578534808685,0.3543708571592591,0.2680811909648863,0.0118621935246749,0.0095379943398117,0.0059087712177403,0.34731788750832,0.3104419438834848,0.0307410671113289,1.0,0.4758212299714663,0.3584955359817417,0.1341610678718667,0.9560763197721706,0.0,0.5250091023410274,0.0061313553995079,0.0,0.8556381333268881,0.0,0.0055715922330881,0.0258174941318504,0.0072535438822354,0.0,0.0348050401975224,0.488021216598153,0.0,CC(=O)C=C(C)C,2,2.0436998180000003,CC(=O)C=C(C)C
2795,0.5741878965577827,0.936381452574214,0.0574358162275579,0.1159543246610567,0.5514233508775357,0.0691630817801691,0.1356455190803496,0.0454393361544155,0.3488031666200235,0.575308214590793,0.0821701365278614,1.0,0.6892978817192521,0.3572443410866788,0.2264439493754919,0.8493472699219126,0.0456046279747426,0.4215292543111959,0.0611986135306477,0.0207670701090875,0.8600873865944066,0.1576473930439232,0.0703502656658393,0.1411720571722903,0.1875309856606784,0.1523449515551418,0.1745017047897067,0.4875515886372977,0.1181911819905632,Cc1oc(=O)oc1COC(=O)C1N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1(C)C,3,1.664167941,Cc1oc(=O)oc1COC(=O)C1N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1(C)C
804,0.110659354233775,0.4913623220961189,0.0,0.118728313201878,0.1572283478293697,0.0,0.135664024921569,0.0122019125500853,0.352017521867157,0.1700285707529611,0.0103079165089854,1.0,0.4632243813706226,0.3637786941554542,0.1099657380215361,0.8490484252126963,0.0,0.6788352129582562,0.0090874804691007,0.0,0.2869273709677431,0.0,0.0059153819088124,,,0.0,0.1745026005284333,0.7962156170528163,0.0,CCSC,3,1.085800245,CCSC
6008,0.5749616026667759,0.7198065670031643,0.011651061976682,0.2970317934673687,0.3569901594788789,0.0118621935246749,0.066068883710308,0.0062086952830543,0.3413694015408666,0.3696942434434848,9.134120781371808e-05,1.0,0.7486528021960762,0.3574448868245319,0.3922481517807535,0.9507673699222208,0.0,0.5649446939910643,0.0105709308381674,0.0439456013476431,0.855695154872233,0.0161929921688284,0.0238799096219099,0.0881771096099518,0.0217606316467063,0.0052359735152472,0.2040105713021281,0.4880190352313291,0.111165527811484,O=C=Nc1cc(Cl)cc(Cl)c1,3,1.429089839,O=C=Nc1cc(Cl)cc(Cl)c1
12093,0.5745572276273372,0.7157694524454539,0.0325659652803895,0.2791729619288328,0.5551195705087001,0.0237243870493498,0.0114226846622049,0.0244713153101336,0.3488708185150371,0.3960800418818073,0.1221411392968135,1.0,0.5477522998080057,0.3570247528674857,0.1760420254195469,0.9489932605363042,0.0,0.5802169357418899,0.0295468831378746,0.1026250387442671,0.8558242933363647,0.0334100947422349,0.0387302913218602,0.3452188088606613,0.0699807011696485,0.0565206714189249,0.0348150691781478,0.4879702469342611,0.153622977700098,O=C(Nc1ccc(Cc2ccc(NC(=O)NC3CCCCC3)cc2)cc1)NC1CCCCC1,2,2.212379328,O=C(Nc1ccc(Cc2ccc(NC(=O)NC3CCCCC3)cc2)cc1)NC1CCCCC1
10430,0.589751154093858,0.741334239112578,0.0378629822443041,0.1126804838577588,0.4575516983279037,0.0118621935246749,0.1358733937637601,0.0352819470550353,0.3491198204325704,0.3881101663757518,0.0485715884059391,1.0,0.6753896936230486,0.3604170918507773,0.1819870839169988,0.845073404530769,0.0,0.5244872793713544,0.0444963272929724,0.104489174552847,0.8556561101524064,0.0365147320579446,0.0520640390292681,0.089279204474827,0.0458388997828676,0.0371288902240929,0.1745125520557115,0.4880202846137963,0.3893637112485332,CC(C)NC(=O)N1CCc2nc(NC=NN)sc2C1,2,2.547733181,CC(C)NC(=O)N1CCc2nc(NC=NN)sc2C1
13130,0.3455089063916008,0.7469009773970491,0.0,0.24070653076787,0.3738548572876559,0.0,0.0662494288462149,0.0326762815340425,0.3543130021056768,0.3248865673076771,0.0476975008774749,1.0,0.6176325084941635,0.3607983249487608,0.3612174908061485,0.9664856091163252,0.0320233197019388,0.7104496516164622,0.0,0.0,0.455882638795398,0.0195360195360195,0.0347310036455688,,0.1323839235092896,0.0080613085826606,0.2040457539024411,0.7912202568751208,0.0,Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl,3,1.685,ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl
5772,0.5749789611584475,0.7553835008754829,0.0129337476988855,0.1126467698667725,0.4775307450930807,0.0118621935246749,0.1358737140642413,0.0255482944785984,0.3491044688119955,0.3779184277322811,0.0197823962175663,1.0,0.6658588968133577,0.3571806491982525,0.2591560011376562,0.8450230384901508,0.0,0.5184312678244021,0.0218781990265979,0.1228184855099497,0.8556517968343867,0.044061009501803,0.0325358919040386,0.2007395190093971,0.1267488415850567,0.0378721196489489,0.2040017887783484,0.4880207311901727,0.124839465766728,CCc1cc2c(s1)N(C)C(=O)CN=C2c1ccccc1Cl,2,2.338907601,CCc1cc2c(s1)N(C)C(=O)CN=C2c1ccccc1Cl
415,0.5732548387699341,0.7060793893070243,0.0170589283239969,0.382077270562122,0.1611874666934929,0.0118621935246749,0.0040481089947671,0.006034055035829,0.3456152977630563,0.3347542772248938,0.0103079165089854,1.0,0.6459937053042618,0.3635052802371873,0.1166336614016985,0.9802268138420585,0.0,0.5518478305403228,0.0154774519135791,0.0302896683678868,0.8556389658684794,0.0,0.0107786748347025,,,0.0,0.0348051455610435,0.4880207898888092,0.2536106741608438,CC(N)=O,3,0.926254226,CC(N)=O
6445,0.4421485231009676,0.9385575852959052,0.0277360992893762,0.0295373481624588,0.3034654127169379,0.0472275536564631,0.1358006596633486,0.0220350153440332,0.3494798712804013,0.4692944408220806,0.02793973457779,0.8213894967177242,0.680567553893885,0.3625043893823674,0.1749375876392306,0.8680873335165383,0.0133411614306623,0.5253088805356276,0.0286884215441532,0.0,0.8537959816910909,0.0414421556739368,0.0298695839571094,,0.0145070877644708,0.0742240418620448,0.1650834023014689,0.488087386031012,0.0,CC1OC1P(=O)(O)O,3,1.294966683,CC1OC1P(=O)(O)O
12231,0.5737018456085929,0.9363872674086868,0.0255864130327203,0.2686146556627725,0.4384879166869181,0.0471633897729119,0.0109986741258952,0.0248547411026337,0.3488622768479223,0.4644772737050946,0.0287893285198262,1.0,0.6245503706060991,0.3572105188289772,0.2156792007302163,0.949778133106285,0.0116075846498494,0.3979227996340199,0.0232143819256119,0.0308318529378149,0.85670928505071,0.0632242304934746,0.0312103816729246,0.0795644260808216,0.0701041921780055,0.024593553829183,0.0348469533576807,0.4879095155368833,0.0680647906085389,CNC(=O)Oc1cccc2c1OC(C)(C)C2=O,1,2.901687309,CNC(=O)Oc1cccc2c1OC(C)(C)C2=O
8197,0.4414200803854275,0.7302313157815464,0.0104119242265286,0.3456363616683999,0.4258198366249587,0.0235816948864559,0.0110950356861507,0.0059087712177403,0.3473805618406264,0.3545343584332707,0.0103079165089854,1.0,0.5049650571239144,0.3572224597233819,0.2441408048257795,0.9498583917370071,0.0,0.4115802719909623,0.0094466694204486,0.024338748829441,0.8556598301329013,0.0157544502136308,0.0125287422312455,0.1529174941183025,0.0349164124699611,0.0130272794573251,0.0348067986453951,0.4880103654422828,0.0,CC(=O)c1cccc(Oc2ccccc2)c1,2,1.7077502759999998,CC(=O)c1cccc(Oc2ccccc2)c1
3645,0.3460855278267205,0.9679559381650692,0.0,0.2259074117623068,0.4559035368354713,0.0,0.0663736075050464,0.0142975539708905,0.3540616781987581,0.3704337091208057,0.0303445898024061,1.0,0.5947473808084303,0.3585576088854298,0.3703579191266705,0.9560424140479554,0.0139772912511046,0.6465683331874119,0.0,0.0,0.6058755670076944,0.2415894780625757,0.0351685800062601,0.1003102583139054,0.1071078164083419,0.183991084062553,0.204047335142966,0.7877884087501315,0.0,ClC1=C(Cl)C2(Cl)C3C4C=CC(C4)C3C1(Cl)C2(Cl)Cl,0,4.717092485,ClC1=C(Cl)C2(Cl)C3C4C=CC(C4)C3C1(Cl)C2(Cl)Cl
12286,0.439913128769839,0.7286301583848941,0.00365407074566,0.2270838538470492,0.3993985792880399,0.011719501361781,0.209179405713493,0.0121294814454369,0.3524353963331654,0.3045233835204063,0.0382638082284071,1.0,0.5163128600218585,0.357248509794664,0.1789506655674154,0.9500431570675733,0.0,0.5004823679059325,0.0033153140209407,0.0522213511292172,0.8533587762833513,0.0051802694592421,0.0124318504033323,0.0986517023409066,0.0145070877644708,0.0069812980203296,0.5908965423339707,0.4882404190464303,0.0,CCCCOC(CBr)c1ccccc1,1,3.012281985,CCCCOC(CBr)c1ccccc1
13284,0.5769657165640216,0.7112562781813221,0.0094182386824758,0.3142495457701015,0.366110638538083,0.0,0.0098345671948174,6.257541731269304e-05,0.3252487953163484,0.3208483441106617,0.0591645062370716,1.0,0.4480119519590591,0.3583502786782112,0.1438214513467133,0.9555097093940772,0.0,0.5109366008584849,0.0085451051525655,0.0265811120099755,0.7230447736087561,0.0,0.0056569945488604,0.0714408628220744,0.0036267719411177,0.0,0.0177824022095411,0.5348787965499661,0.0887353484704625,CC/C(C)=C/CC/C(C)=C/C#N,2,1.798,CCC(C)=CCCC(C)=CC#N
4803,0.4425658081654626,0.7326007604542422,0.0295334428630812,0.343422828465425,0.3726149874709692,0.0489925678438977,0.0111156409994157,0.0224553625521826,0.3468508420700091,0.4304028696789342,9.134120781371808e-05,1.0,0.5964067070658906,0.3570848388627278,0.2699071354869434,0.9492017481592449,0.0118500928581839,0.5856665546259803,0.02679549577055,0.0,0.8558364539258398,0.0084593446035109,0.0226887508168654,0.1017606829483459,0.0426752498792811,0.0060459814369954,0.0348563222147488,0.4878636937678782,0.0,O=C(O)c1cccc(C(=O)O)c1,3,1.203419954,O=C(O)c1cccc(C(=O)O)c1
8057,0.4411396921452166,0.937854760665345,0.0109622122369801,0.0212434135140145,0.295765875021368,0.0335766908642588,0.1429064715539694,0.0216241393385331,0.3512769620635886,0.4277576879634233,9.134120781371808e-05,0.8934848591797839,0.7208618872656752,0.3673270289446085,0.1647145665155499,0.8269885338907347,0.006668792743928,0.5307477314031681,0.0249959591242973,0.0933109114963534,0.8539520015058024,0.0,0.0310809489505804,,,0.0,0.1748346568895781,0.4882503662821947,0.0,COP(=S)(OC)OC,2,2.443786204,COP(=S)(OC)OC
4622,0.9965236131647984,0.9361521574207562,0.0151744888061917,0.2754044368910124,0.4975109634781254,0.056168752374829,0.0111712193178221,0.0127756549743119,0.349097685482065,0.4649674224982968,0.0383705405650645,1.0,0.6458076753115662,0.3572232331777518,0.220530824441849,0.9499938708533614,0.0175777531536891,0.4147214855595186,0.0137677125051633,0.024880933399369,0.996618046784656,0.0182532148832433,0.0362560438569069,0.2053488498904701,0.056942298091203,0.012091962873991,0.0608763448286015,0.4131883371485624,0.0541086183429755,CCCCOC(=O)c1ccccc1Nc1cccc(C(F)(F)F)c1,2,2.820498952,CCCCOC(=O)c1ccccc1Nc1cccc(C(F)(F)F)c1
8363,0.4394260768280635,0.93519935219596,0.008008867950672,0.2622548668501404,0.3718190436854814,0.0126340903972739,0.0109659237133802,0.0108867060429725,0.3525318849308399,0.2877912758989376,0.0477382879369879,1.0,0.4530366483505027,0.3572403392789203,0.1525320036737609,0.9500149235978128,0.0055595223406923,0.6023806817523889,0.0072663924857671,0.0280895348853616,0.7121593030415239,0.0063445084526332,0.0056732123407258,0.0541568258966763,,0.0069812980203296,0.034735370829638,0.4883122636979268,0.0,CCC(C)(O)Cc1ccccc1,2,1.613440099,CCC(C)(O)Cc1ccccc1
12124,0.5883689208926535,0.9349716838840264,0.0151744888061917,0.2696071335368344,0.3504906911389081,0.034942873191331,0.0051009113287334,0.045915217799999,0.3489966049352586,0.3964217062314414,0.0095658209163945,1.0,0.5771143429791915,0.3626025013633513,0.1003634500470558,0.9759117633372136,0.0,0.4055699072905055,0.0137677125051633,0.0,0.856514444597254,0.0,0.025236418797733,0.0182557251738753,,0.0,0.0348406091093756,0.4879503807020269,0.2293254170909014,COC(=O)CCN[N+](C)(C)C,2,2.394519029,COC(=O)CCN[N+](C)(C)C
8595,0.5765188037245139,0.935664783404506,0.025127179872919,0.2520580415101619,0.5100493318041419,0.0118621935246749,0.009638091577763,0.0211200973845766,0.3489020988197198,0.4468178551133229,0.0753279598151849,1.0,0.575129696710367,0.3584701744925337,0.201706819489642,0.9563959631593932,0.0,0.4698157189968248,0.0227977227420484,0.0762506896447794,0.8558599280791989,0.0842869869952707,0.0330069336814571,0.2658415972135675,0.1096750128595558,0.0611107409647665,0.0348151622685488,0.4879704980307147,0.1587886000434544,Cc1cccc2ncc(C(=O)NC34CC5CC(CC(C5)C3)C4)c(=O)n12,1,3.130234674,Cc1cccc2ncc(C(=O)NC34CC5CC(CC(C5)C3)C4)c(=O)n12
3813,0.5745847863974582,0.9377223090411724,0.0233813020843642,0.2431324101081757,0.5161405634734301,0.0590267804788949,0.011012816300731,0.0669364164157317,0.3491271089380538,0.4114446968490775,0.1017895376606887,1.0,0.5411474746484876,0.3572155334439162,0.163773297625662,0.949888877271866,0.0058740282821991,0.4135809911299472,0.0212136994666043,0.0561790697707233,0.8565672806037374,0.1827950070444841,0.0329891091132541,0.2678048089201926,0.1401111639669332,0.1589615326860063,0.0348433008688394,0.4879312877385083,0.05635399986308,CCCC[N+]1(C)C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12,2,2.539840606,CCCC[N+]1(C)C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12
8190,0.5773469907198756,0.7754775212540762,0.0270393317365743,0.3130430625673728,0.5330907248894369,0.0,0.0112528150610285,0.0569844700389418,0.3488938037454599,0.471696439215274,0.0301818480500531,1.0,0.6024382291022842,0.3569680712830531,0.1848728804708813,0.9487237417561692,0.0,0.468542536053985,0.0245326053770585,0.2583349560067371,0.8559177755499097,0.0690746868285454,0.0550371889390298,0.1884763994668552,0.0692413407309275,0.0310741023259677,0.034815640238239,0.4879707581747718,0.2802244305870887,Cc1cccc(N2CCN(CCn3c(=O)c4c(ncn4C)n(C)c3=O)CC2)c1C,2,2.054169671,Cc1cccc(N2CCN(CCn3c(=O)c4c(ncn4C)n(C)c3=O)CC2)c1C
7330,0.9964019040920024,0.9573098417430548,0.00365407074566,0.2516406738768043,0.3041799624786633,0.0551689113462784,0.0051429557008263,0.0189034514469205,0.3537314301456415,0.5129193542028538,0.0178443012615727,1.0,0.7195255179302908,0.3625909593896141,0.2608322089054686,0.9758765094489622,0.0184998109200239,0.5710200656247578,0.0033153140209407,0.0,0.9962510704401076,0.0439560439560439,0.0289615573639391,,,0.01346393189635,0.060870930829023,0.4131181824396391,0.0,FC1(F)COC1(F)F,2,2.05337912,FC1(F)COC1(F)F
11602,0.5732474055506562,0.7399386572873741,0.0176092163344484,0.3385515013277976,0.3574804429591109,0.023439002723562,0.0107006219321706,0.014436951364793,0.3524455962230046,0.377086355110013,9.134120781371808e-05,1.0,0.6031889676445242,0.3574211387927502,0.1772298937866642,0.950873385208889,0.0,0.3754016702487978,0.0159767245559526,0.0265388823119662,0.8537555005355983,0.0144410045370474,0.0183901695781468,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.0347668741307971,0.4881716523556413,0.1002101535079861,COc1ccc(N)c(OC)c1,1,2.51868692,COc1ccc(N)c(OC)c1
1930,0.1260693303787494,0.5033722767928231,0.0,0.1202026626162815,0.2013510263114029,0.0,0.1356455072128514,6.257541731269304e-05,0.3416910295161873,0.2490866458280344,9.134120781371808e-05,1.0,0.5152304521268286,0.360431639686308,0.1975012446875294,0.8492580912852216,0.0,0.6625802792263911,0.0090874804691007,0.0,0.4336225722391967,0.0,0.0061586760121804,,,0.0,0.1745016915737668,0.790808798275914,0.0,C=CSC=C,1,2.704851728,C=CSC=C
3499,0.4422940274754143,0.707829681630261,0.0140659949721886,0.2991129192357291,0.4382178416363911,0.0353011962482369,0.0070863980849581,0.0261332512556642,0.3491616123086425,0.3897035564270763,0.1043106180022033,1.0,0.4754100944185129,0.3610342272877089,0.1178407188976349,0.9685491234105458,0.0,0.4102493137483165,0.0127619834413893,0.0858965422512135,0.856532752424721,0.0,0.019099578130521,0.0451505303292378,,0.0,0.0348412849978759,0.4879395575491765,0.0,O=C1CCCCCCCCCCOCCCCO1,3,1.5338330430000002,O=C1CCCCCCCCCCOCCCCO1
3383,0.5736088901001828,0.7400309981624716,0.0182782715414002,0.2980362462430891,0.411639563290354,0.0237243870493498,0.0660272924334478,0.0118802508362567,0.3472658494091405,0.3626989341458096,0.029998971518738,1.0,0.6539260743133126,0.3572029848526624,0.2266645647949718,0.9497484717682853,0.0,0.5217298145555543,0.0165837538837305,0.0468537340731906,0.8558173187765518,0.0161929921688284,0.0239387613452254,0.1091841790890603,0.0491289163391381,0.0052359735152472,0.2040017842536783,0.4879712938430706,0.083636656187548,CC(=O)CC(=O)Nc1ccc(Cl)cc1C,2,1.809415407,CC(=O)CC(=O)Nc1ccc(Cl)cc1C
7287,0.4428645781534017,0.9378588099004272,0.0268493042221738,0.0307398579568802,0.4194049872467528,0.0561350905854685,0.1357543476443322,0.0301618155707873,0.3514424490394788,0.5700772673128343,0.0103079165089854,0.8307365060798089,0.7997177429928045,0.3607258308581723,0.2207426834642046,0.8488066712407881,0.0188576886027366,0.2610099395504386,0.027883838293134,0.0311036371654511,0.99488422742288,0.0,0.0563425346130445,0.0131187142436828,,0.0,0.2040149938965824,0.4880734240862506,0.0,CC[S+]([O-])CCOP(=O)(OC)OC=C(Cl)Cl,1,3.451539433,CC[S+]([O-])CCOP(=O)(OC)OC=C(Cl)Cl
2701,0.441472489121455,0.7420143317378066,0.0793879530473683,0.2581720967368529,0.4881126110813151,0.1371458162990273,0.0067273749519722,0.1222797395837518,0.3524254190977836,0.3838914977947587,0.0814282801144225,1.0,0.5799911525000705,0.3613546234872625,0.1405974807186654,0.9697749860154538,0.0743867502427418,0.522032377207764,0.0720281604137856,0.0,0.8541044960971407,0.0176028829360802,0.0655883214381619,0.0930054655293902,0.1861136730584806,0.0057002059640366,0.0348396068185134,0.4881228463573084,0.0,OCC(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO,3,1.536909993,OCC(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO
372,0.5732471052675046,0.7152869217517338,0.0139551455887883,0.3534206640411203,0.3204995855191523,0.011719501361781,0.0106889045218009,0.0072497633910528,0.3526833900002047,0.3432801043536387,9.134120781371808e-05,1.0,0.581879454895872,0.3574339968327529,0.1846760655607588,0.950975542943952,0.0,0.3753043788428881,0.0126614105350119,0.0514198157113353,0.8535869201351136,0.0125062767852494,0.0120804381116531,0.0659836393778577,0.0072535438822354,0.0060459814369954,0.0347571590275776,0.4882212717620799,0.1218953439570328,COc1cccc(N)c1,2,2.369466304,COc1cccc(N)c1
1732,0.4401418111553523,0.7125577820474688,0.0086145806528236,0.2838972235876298,0.3897897929250566,0.023439002723562,0.0111468616657405,0.019590580006277,0.3418438961195071,0.3508320619773325,0.0090982735100735,1.0,0.5147413736943673,0.3570738002582339,0.2052037145805222,0.9491744710779644,0.0,0.3832083192055991,0.0078159515813293,0.0,0.8536958057793508,0.0207210778369684,0.0129694146773434,0.1165233866669116,0.011514283189158,0.0112819549522427,0.0347633224833104,0.4881905253642845,0.0,C=Cc1ccc(OCC2CO2)cc1,2,2.246042874,C=Cc1ccc(OCC2CO2)cc1
4522,0.3443883701521926,0.9361164357894646,0.0,0.0214611215126087,0.3398833024598953,0.0,0.6409971791265965,0.0068288521817755,0.353415397930666,0.3412012610943932,0.0653009157877059,1.0,0.5696616984298363,0.3608117335721543,0.1973300625711035,0.4903469173036828,0.0066437909032682,0.7009510795028452,0.0,0.0,0.4296367820866708,0.0044862449501523,0.0182590205949914,0.0392661070671372,,0.0222143542724669,0.2040345827382699,0.7915217742971585,0.0,C[Si](Cl)(Cl)C1CCCCC1,2,2.015198121,C[Si](Cl)(Cl)C1CCCCC1
9317,0.5754794447553488,0.7396489562756199,0.0164571745283952,0.2288439796498055,0.4116108180482566,0.0238309007783555,0.2091795224649466,0.0255892440573277,0.3490995746120724,0.4124949156098669,9.134120781371808e-05,1.0,0.7847866998759774,0.3574478683985673,0.257991634256687,0.9505363915932632,0.0,0.5362226690770049,0.0149314847075303,0.0752798477275546,0.8557260221362728,0.0161929921688284,0.0370395443218234,0.0832281087273516,0.0349164124699611,0.0052359735152472,0.5908965426414856,0.4877040222000648,0.1686903593945417,CON(C)C(=O)Nc1ccc(Br)c(Cl)c1,2,2.135240666,CON(C)C(=O)Nc1ccc(Br)c(Cl)c1
12605,0.5755703426383192,0.9390756934838986,0.0325620063738395,0.1179981767233362,0.456007046319519,0.0371303743192227,0.1356451065891376,0.0400383955355741,0.3417562734379384,0.4473283171403381,0.0394734512273189,1.0,0.6477877892509233,0.3597047602968359,0.1753068212576902,0.849393154425817,0.0113612389009357,0.5781347540041296,0.0386307717174619,0.0503346741482759,0.8556661987046583,0.0181218493140371,0.0374096320102144,0.0730321249450065,0.0387730376799495,0.0027206916466479,0.1745016966187207,0.4880063602920015,0.1307763801266294,C=CCSCC1(C(C)CCC)C(O)=NC(=O)N=C1O,2,2.607563465,C=CCSCC1(C(C)CCC)C(O)=NC(=O)N=C1O
7312,0.4406011209483131,0.7400060761855446,0.019671806647004,0.2916436316006124,0.3866996176801205,0.0369876821563288,0.0660689436863952,0.02342409178372,0.3525709952832359,0.3930902270800739,0.0093728216963434,1.0,0.6955609977490694,0.3574575634147521,0.2665628602421205,0.9507419979468188,0.0128012857638629,0.4142366595364056,0.0178480989924749,0.0219728006738215,0.8537215581725041,0.0161929921688284,0.0297319196275704,0.0974463638374634,0.0366313342828796,0.0052359735152472,0.2040105730442791,0.4881784637464081,0.0,OCC(O)Oc1ccc(Cl)cc1Cl,2,2.319028185,OCC(O)Oc1ccc(Cl)cc1Cl
3687,0.4394223538128217,0.5142916724891691,0.008008867950672,0.2979231902043938,0.448041941413395,0.0126340903972739,0.0074204880664681,0.0119034857091006,0.3524254231372969,0.229278540771193,0.1618995918462795,1.0,0.3964839565668134,0.3609002834823812,0.089891595406486,0.9679164213960209,0.0,0.697584603369598,0.0072663924857671,0.0289035036829259,0.7110143767126175,0.0,0.0056720825553555,,,0.0,0.0347353254304271,0.4883122043897706,0.0,CCCCCCCCCCCCCCCCCCO,3,1.432125448,CCCCCCCCCCCCCCCCCCO
8763,0.4399111233767332,0.4998472771394976,0.00365407074566,0.3414255912144744,0.2013510263114029,0.011719501361781,0.0040016701789844,0.0134201716986649,0.3524658694710767,0.2291687184358163,0.0205244918101572,1.0,0.4516183269953444,0.3637061583502101,0.0762336693388365,0.9813759397461558,0.0,0.4920491851573057,0.0033153140209407,0.0578070073658518,0.8532387220128642,0.0,0.0061586760121804,,,0.0,0.0347525346650221,0.4882404814126824,0.0,CCOCC,2,1.6927051519999998,CCOCC
9680,0.5734099366440069,0.7858629740677596,0.0821710643520259,0.2862152332383942,0.5903716155862283,0.0995289294329933,0.0134464988440101,0.0437444195909671,0.3416236835232623,0.434380397620588,0.0788555612468242,1.0,0.6009117757497006,0.3554091036341075,0.2152712020795302,0.9410300528460308,0.0452856992714286,0.5413843446965219,0.074553258741761,0.2413705522874757,0.854781622586501,0.0597229687998326,0.0589932270149657,0.1194454516828949,0.8906440956252909,0.0136034582332398,0.0348353547490585,0.4879716200281981,0.0558642145881634,Cc1c(-c2c(C)c(N)c3c(C(C)C)c(O)c(O)c(C=O)c3c2O)c(O)c2c(C=O)c(O)c(O)c(C(C)C)c2c1N,2,2.224701717,Cc1c(-c2c(C)c(N)c3c(C(C)C)c(O)c(O)c(C=O)c3c2O)c(O)c2c(C=O)c(O)c(O)c(C(C)C)c2c1N
6382,0.4422904269002456,0.7457587122255338,0.0184207921772006,0.2880833019157156,0.4334431905415514,0.0362157852837298,0.0109381442850002,0.0174293772923597,0.3491322097128334,0.4308583262193048,0.0484803835295788,1.0,0.516701471719629,0.3572517087950385,0.1792456544170171,0.9499944220275364,0.0059250464290919,0.4164941994678202,0.0167130619062157,0.0280895348853616,0.8565534639056495,0.0115556796277628,0.0183374632808492,0.122612762544202,0.0456588129002588,0.0060459814369954,0.0348409263001727,0.4879419944148947,0.0,CCC=CCC(C)OC(=O)c1ccccc1O,2,1.93027243,CCC=CCC(C)OC(=O)c1ccccc1O
8139,0.3459468936317078,0.7526298428289014,0.0,0.2619271261220764,0.3162115775938173,0.0,0.0663414765622435,0.010895495617025,0.352417749548191,0.3411282196831347,0.0072276769817108,1.0,0.6057949871804894,0.359399367692286,0.4278295069714528,0.9595970651822816,0.0048004116184471,0.6717947496100396,0.0,0.0,0.5982160692301067,0.0,0.028167333861493,0.0213118718430335,0.0345428495674741,0.0,0.2040388334682368,0.7889663661997255,0.0,ClCC(Cl)=C(Cl)C(Cl)Cl,1,2.684626684,ClCC(Cl)=C(Cl)C(Cl)Cl
6082,0.1401534912010462,0.7124545578296506,0.0,0.3269713556710633,0.3397515581940608,0.0,0.0111741418073342,6.257541731269304e-05,0.3524452902389653,0.2832317844810976,0.0394734512273189,1.0,0.3818379285883065,0.3570535549744494,0.1540003174855146,0.9491028851602722,0.0,0.5889517021989545,0.0,0.0,0.5763757023051832,0.0103605389184842,0.0,0.0975840129367671,0.0048356959214902,0.0060459814369954,0.0027636673256383,0.7855047006704077,0.0,CCc1ccc(CC)cc1,2,1.688333115,CCc1ccc(CC)cc1
7684,0.5887867736608692,0.9414198106822796,0.0838852708881806,0.0320191285386132,0.5985492933867017,0.0768151076857966,0.1359583515508375,0.0314481511338973,0.3449566406780087,0.4907148213420897,0.0242877908117103,1.0,0.7278916440708323,0.3559554002694706,0.2896350324782562,0.8461006912882402,0.0427386977720543,0.5183055628790492,0.0821285537256873,0.1185924390004144,0.8561527847006667,0.0589586631095549,0.0931994942868183,0.4321434751215499,0.2498128075790907,0.0250879151659197,0.174561093402662,0.4878236837961888,0.1230922678468344,O=c1c(CO)c/c(=N\Nc2ccc(S(=O)(=O)O)c3ccccc23)c(=O)/c1=N/Nc1ccc(S(=O)(=O)O)c2ccccc12,2,2.483309088,O=c1c(CO)cc(=NNc2ccc(S(=O)(=O)O)c3ccccc23)c(=O)c1=NNc1ccc(S(=O)(=O)O)c2ccccc12
9855,0.5743201593956171,0.7692319161157231,0.0317979374096874,0.2810204520373103,0.6346764939487007,0.0937560108942482,0.0124461614074738,0.0877601471621615,0.3524439445559324,0.4157220510103617,0.0558197813367473,1.0,0.5611764779659499,0.3563250946067459,0.1967660853314477,0.9454993910372528,0.0,0.3761292143237317,0.0288500565722598,0.1853429908269567,0.8548894145207133,0.095640666545887,0.065817706644929,0.615161511857803,0.4898785810616389,0.0371336181879697,0.0348259227528503,0.4881693286332407,0.0530704396831827,COc1cc(CC2c3cc(OC)c(OC)cc3CCN2C)c(Oc2cc3c(cc2OC)-c2c(OC)c(OC)cc4c2C(C3)N(C)CC4)cc1OC,2,2.667042436,COc1cc(CC2c3cc(OC)c(OC)cc3CCN2C)c(Oc2cc3c(cc2OC)-c2c(OC)c(OC)cc4c2C(C3)N(C)CC4)cc1OC
9046,0.4428109398903388,0.9378599965802138,0.0177200657178487,0.0307404515747545,0.4313011376038161,0.0448711045117825,0.135730486179434,0.020098969839341,0.3515335741346374,0.5246060483685282,0.0613907930148442,0.8453529328721676,0.5385900491422925,0.3612976484289115,0.1113302282287915,0.8698218142019344,0.007764696462892,0.5510482856442451,0.0196009410750525,0.0,0.8550278829103438,0.0,0.0331458871349454,0.0397325645720379,0.0072535438822354,0.0,0.1650821895137245,0.4881069830026677,0.0,CC(C)COP(=O)(OCC(C)C)OCC(C)C,2,1.735115818,CC(C)COP(=O)(OCC(C)C)OCC(C)C
1315,0.576688201207715,0.7543661841286685,0.0779191987173142,0.0952195802180349,0.618244667118693,0.0708877768222617,0.139073215591221,0.068507881636704,0.3416239712986947,0.4058819553801379,0.1200876155141413,1.0,0.6655189273792375,0.35911549077914,0.1868441264335401,0.8349719208963903,0.0,0.4102154696035717,0.0888705303424866,0.2518398256938808,0.8569438950436803,0.0323859843376568,0.1025332563415707,0.3146163936465789,0.1947061284230591,0.0062831682182966,0.175367789202926,0.4878635274149443,0.2066155141541422,CC(=C(CCOC(=O)C(C)C)SSC(CCOC(=O)C(C)C)=C(C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N,3,1.971834751,CC(=C(CCOC(=O)C(C)C)SSC(CCOC(=O)C(C)C)=C(C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N
10660,0.4399162381974417,0.7123225915191475,0.00365407074566,0.2699871200708473,0.3986014266183528,0.011719501361781,0.13586470721097,0.011846977503738,0.3491296133322083,0.3413051049262357,0.0103079165089854,1.0,0.623319485460495,0.3570770342246185,0.2555931661242954,0.8452627188586989,0.0,0.3909089324620093,0.0148416874696934,0.0219728006738215,0.8535971101556895,0.0125062767852494,0.0180173781029163,0.1176549097924945,0.011514283189158,0.0060459814369954,0.2040017860208064,0.4882403836059917,0.0,CCOC(=S)/C=C/c1ccc(Cl)cc1,2,2.378,CCOC(=S)C=Cc1ccc(Cl)cc1
10502,0.5735982656210352,0.7246549738971662,0.004762564579663,0.2721999482177447,0.2934762985034055,0.0,0.0070098099699126,0.0127861782699873,0.3524212524744479,0.2144801647303353,0.0498729030598057,1.0,0.4202034878762539,0.3608816980553336,0.0758542344630526,0.9678950170015638,0.0,0.6499907297156995,0.0043210430847147,0.0264315859727644,0.5704847547789123,0.0,0.0062975865620555,0.0105399478433887,0.0145070877644708,0.0,0.0174592055209044,0.535692042001164,0.1481754666582113,CCNC(C)C(C)C,1,2.42,CCNC(C)C(C)C
6261,0.5742288711257857,0.7114332986734179,0.0012826857222035,0.3288291789349315,0.3388082184791351,0.0,0.0108977857521188,0.0192645932147105,0.3530590544036404,0.2877350686003686,0.0097486974477096,1.0,0.4643473538548384,0.3572735390423739,0.1566176318341345,0.9501845951246694,0.0,0.5350922481487879,0.001163772202367,0.0286317194552897,0.7117741329454973,0.0063445084526332,0.0066340932801812,0.0511884289605477,,0.0069812980203296,0.0175200567206993,0.5355400930422739,0.1248744874511548,CN(C)Cc1ccccc1,1,2.707762939,CN(C)Cc1ccccc1
6914,0.6027280944052895,0.9414076591317392,0.089122904253845,0.0320194801496147,0.6183404815296231,0.0760432108131976,0.1359584805531154,0.044013698216985,0.3449565685641712,0.4610379495109461,0.0162303127096417,1.0,0.7103843983678693,0.3559448942472343,0.2861408238301946,0.8460962987448825,0.0425664197915176,0.5213251704445192,0.0868806235520194,0.0737079570954622,0.8558627032010874,0.0699303468600574,0.0932843523821974,0.5205140387655692,0.2373644117611017,0.0333468793996647,0.1745610979172195,0.4878236837894067,0.1575364157943036,N=C1C=CC2=CC(S(=O)(=O)O)=CC(=O)C2C1N=Nc1ccc(-c2ccc(N=Nc3cc(S(=O)(=O)O)c4ccccc4c3N)cc2)cc1,3,1.825239766,N=C1C=CC2=CC(S(=O)(=O)O)=CC(=O)C2C1N=Nc1ccc(-c2ccc(N=Nc3cc(S(=O)(=O)O)c4ccccc4c3N)cc2)cc1
7311,0.6045529572067856,0.9418091695395284,0.0767315267523109,0.0320191581810362,0.5906272065366829,0.0962715259327841,0.1359997857775068,0.0545548494814439,0.3449566424629459,0.4654648470111489,0.0217624737713825,1.0,0.787254270601004,0.3559205663676063,0.3195650164979079,0.8461009770066371,0.0398476935827575,0.5183898481948901,0.0786480127871265,0.0690996457593082,0.8556610284180624,0.0719691757354255,0.0995446088563,0.3892762967787848,0.1689559774587369,0.0281217480281375,0.2040018015260136,0.4878236837961964,0.1016571898768189,O=S(=O)(O)c1cc(Cl)ccc1C=Cc1ccc(-n2nc3cc(S(=O)(=O)O)c4ccccc4c3n2)cc1S(=O)(=O)O,3,1.793787452,O=S(=O)(O)c1cc(Cl)ccc1C=Cc1ccc(-n2nc3cc(S(=O)(=O)O)c4ccccc4c3n2)cc1S(=O)(=O)O
9381,0.5815984397063001,0.7612418423395408,0.0453611512500247,0.2668341285621798,0.6099488610566578,0.0593441834973329,0.0117415722637314,0.0797343553815372,0.3472089065943588,0.4329930369447529,0.0381721365734523,1.0,0.594723197792007,0.3570350849078831,0.211733069272088,0.9490255524703936,0.0284849570395395,0.406167979238454,0.0411558700454373,0.2720361608328167,0.9952029191744364,0.0431123978066975,0.0643186864725669,0.4502519411923673,0.220695198085239,0.0349471117093939,0.0349655470366763,0.4852837881925561,0.118487271653734,COC(=O)C1C(C)=NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1,1,3.592711144,COC(=O)C1C(C)=NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1
9784,0.5741571212223355,0.9356571845468106,0.0257606049209208,0.2638647955791479,0.4769026442472099,0.0588828911346929,0.0107123928340203,0.0301213559821489,0.3472712902020283,0.4720546946141046,0.0567452202392478,1.0,0.6124312980208882,0.3574375165715076,0.2078470879058904,0.9508634328382498,0.0176556469590065,0.419694494702543,0.023372425064205,0.1173005910764251,0.8567801949576498,0.0640881841119398,0.0388630464364541,0.1163936258429095,0.056942298091203,0.0387482892937524,0.0348518717293041,0.4879041843781306,0.0611675899700624,CC(=O)N(C)C(=O)Oc1cccc2c1OC1(CCCC1)O2,2,2.464344957,CC(=O)N(C)C(=O)Oc1cccc2c1OC1(CCCC1)O2
3216,0.5747781018902296,0.7544175381361613,0.0179457233911993,0.2743224039262213,0.5323733118753846,0.011719501361781,0.0118620308510696,0.0365808373599204,0.3490583415963361,0.4094539019218078,0.0482058353433089,1.0,0.5268828633309407,0.3564956716437577,0.1897842511041368,0.9464809022987613,0.0,0.3800639782967936,0.0162820351645983,0.1052729066219655,0.8556761569777206,0.0452929406611224,0.0268443605077479,0.2697098838697198,0.0638477104389885,0.03019384292219,0.0348071769375207,0.4880090567170381,0.0919152980935212,Cc1cc(=O)[nH]c2cc(OCCCN3CCC(Cc4ccccc4)CC3)ccc12,2,2.591651065,Cc1cc(=O)[nH]c2cc(OCCCN3CCC(Cc4ccccc4)CC3)ccc12
5933,0.4399792108302416,0.7051259580298678,0.011662938696332,0.2753895619426891,0.3669249331728763,0.0243535917590549,0.0072296912112195,0.0252610819904528,0.3524254227520014,0.2854554372954648,0.0584224106444807,1.0,0.4544039847809648,0.3607715015537627,0.0923510269255729,0.9672669439023708,0.0,0.4966590766671281,0.0105817065067078,0.0289035036829259,0.8532393746813827,0.0,0.0122092878458697,0.0490511187960401,,0.0,0.0347571250658518,0.4882129193681599,0.0,CCCCC(CC)COCCO,2,1.564472488,CCCCC(CC)COCCO
1183,0.6024018244506093,0.7460216587215233,0.0473287278053801,0.3339347723882418,0.4732279440456658,0.0616266582411716,0.0111573052221347,0.0276174747032945,0.3468506247878687,0.4374664476240694,9.134120781371808e-05,1.0,0.6718657567985011,0.3572299655164515,0.2792681318793857,0.949925966701679,0.0118500928581839,0.5326428304126369,0.0429410391336362,0.0,0.8558388768507449,0.0230747869691176,0.0422171760797132,0.1871116818186083,0.0752187296548326,0.0112819549522427,0.0348591232025824,0.4878636936630882,0.1221681956161038,O=C(O)c1ccc(N=Nc2ccc(O)c(C(=O)O)c2)cc1,3,1.456734875,O=C(O)c1ccc(N=Nc2ccc(O)c(C(=O)O)c2)cc1
13307,0.9965241590964348,0.9362296946132566,0.0164255032759951,0.2742068804015022,0.5448294591272445,0.056940649247428,0.01228614244696,0.0380578043109664,0.3524256415896211,0.4673464337946482,0.009205005846731,1.0,0.6028348698058724,0.3563757686736775,0.2252670125334625,0.9457817393934144,0.0116622881914142,0.3813944503802856,0.0149027495914225,0.0816444174380297,0.9966187365395708,0.0197704806794818,0.035924250970161,0.3547667049635892,0.0947899944149648,0.0200085774776548,0.0608763730773,0.4131881933105045,0.0397117547617315,OCCNCCOc1ccc(/C(=C(/c2ccccc2)C(F)(F)F)c2ccccc2)cc1,2,2.485,OCCNCCOc1ccc(C(=C(c2ccccc2)C(F)(F)F)c2ccccc2)cc1
1120,0.1175235163520163,0.7046688093170099,0.0,0.1180776587459165,0.176837903189174,0.0,0.135649691538196,0.0111851328839572,0.3548488485506537,0.2277343937246108,0.0180546558295065,1.0,0.5048191033865701,0.362511687770631,0.160389713469323,0.8497509270395557,0.0,0.7068420192881871,0.0090874804691007,0.0481345406657507,0.4292394593145255,0.0,0.0060348842288359,0.0129087470659252,,0.0,0.1745017320494933,0.7942368463442098,0.0,CC1CS1,1,2.465265725,CC1CS1
527,0.5886648498202918,0.7336829799085675,0.0165878184445456,0.2981317822558456,0.4846083690601633,0.0235816948864559,0.0660274533782794,0.0256738980742119,0.3490436736188134,0.4191307893375749,0.0095658209163945,1.0,0.6388642640591052,0.3572277814753081,0.2550767703571495,0.949861436890032,0.0,0.4097993996677259,0.0150500170614751,0.0786940550144729,0.8565224870022187,0.0403872264111239,0.0321796293654045,0.2285431384863822,0.0506570675287813,0.0229747294605829,0.2040017869554792,0.487950222892509,0.1229288509722593,COC(=O)c1ccc(N2CCC(c3ccc(Cl)cc3)=N2)cc1,3,1.62293483,COC(=O)c1ccc(N2CCC(c3ccc(Cl)cc3)=N2)cc1
4479,0.4401751712017436,0.7465661617436858,0.00730814149132,0.227361672559855,0.4502263274732315,0.023439002723562,0.2092911850811651,6.257541731269304e-05,0.3543469699321989,0.4068805190691609,9.134120781371808e-05,1.0,0.6569332617202627,0.3574224102001442,0.4652904992459715,0.9499983794220992,0.0,0.4141436993761344,0.0066306280418814,0.1844237748093476,0.854240284607558,0.0471641233186441,0.0373601609573087,0.1664327381022214,0.1380968484195996,0.0113362151943665,0.5909227455668414,0.4881858677706859,0.0,Brc1cc2c(cc1Br)Oc1cc(Br)c(Br)cc1O2,0,6.698777135,Brc1cc2c(cc1Br)Oc1cc(Br)c(Br)cc1O2
8897,0.4394281716766883,0.7120995896509733,0.008008867950672,0.2998701736709962,0.4213722106966726,0.0126340903972739,0.0109712328352912,0.0052246875684245,0.3526661440146202,0.3309274863263231,0.0861037541776324,1.0,0.4309371199256104,0.3572336531037667,0.1352032304151124,0.9499441338735144,0.0,0.6111862825196896,0.0072663924857671,0.0,0.7121835706211731,0.0125062767852494,0.0058446514086761,0.0922008926626618,0.0048356959214902,0.0060459814369954,0.0347354018878847,0.4883121841734016,0.0,CCCCCCCCCc1ccc(O)cc1,2,2.133609866,CCCCCCCCCc1ccc(O)cc1
1480,0.574118384987212,0.7368018827627547,0.0268690987549238,0.2954287612038761,0.5038530059838866,0.0471633897729119,0.0109120987292061,0.0251681105366179,0.3488797147526298,0.4697018739419182,0.0397479994135888,1.0,0.599013303078947,0.3574388047123363,0.2022120212174892,0.9509909599589064,0.0120961246183141,0.4298727100486675,0.024378154127979,0.1049324685659941,0.8569192380528311,0.0155408083777263,0.03888243994379,0.1768485581333137,0.0542088157276595,0.0130272794573251,0.0348580261993409,0.4878627488129095,0.1050628690101313,CCN(C(=O)Oc1cccc(NC(=O)OC(C)C)c1)c1ccccc1,2,1.932467423,CCN(C(=O)Oc1cccc(NC(=O)OC(C)C)c1)c1ccccc1
988,0.9980542518643298,0.9756181263846266,0.0,0.2351292175629697,0.462111267364223,0.1520729349457411,0.0065676310732334,0.036497615514287,0.3524195606359986,0.5814096863397438,0.0532754942206266,1.0,0.3434238403478111,0.3613531606068614,0.3274200531788238,0.9700580941103416,0.0357754783587705,0.6762398386993893,0.0,0.0,0.998072918411129,0.0,0.0784509457856006,,,0.0,0.0609677915936063,0.4130333326632791,0.0,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,3,1.65390426,FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
1756,0.5751867057628444,0.9378613551136668,0.0212197391080583,0.0157232782687814,0.4656658354335816,0.0333129604983542,0.143706243727621,0.0180369844099845,0.3490422598587151,0.5002680646635075,0.0291962032545843,0.8897825519351524,0.7479499895477575,0.3573896611510772,0.2304675139561339,0.8235013695019177,0.0113647084255841,0.4253884733483429,0.043390025322821,0.0,0.8580811399486163,0.0447830342499806,0.0531018293225027,0.0886034549665884,0.0274166778706938,0.0173219846817145,0.1749161565362766,0.4877622334271305,0.0700449759626395,CCOP(=S)(OCC)SCn1c(=O)oc2ccccc21,1,3.614442799,CCOP(=S)(OCC)SCn1c(=O)oc2ccccc21
8069,0.4394218283876965,0.511701686997529,0.008008867950672,0.2991854313003274,0.364918723312859,0.0126340903972739,0.0070644993573659,0.0119034857091006,0.3524254231335832,0.2284952080495839,0.0955782338862133,1.0,0.4115964503892372,0.3610220599648288,0.0870461941423921,0.9685096911803678,0.0,0.6975925882171858,0.0072663924857671,0.0289035036829259,0.7110139919068745,0.0,0.0056714157940759,,,0.0,0.0347353083434104,0.4883122635147668,0.0,CCCCCCCCCCCO,2,1.759194269,CCCCCCCCCCCO
998,0.4422695878149232,0.7078589577803447,0.0104119242265286,0.2844129970794148,0.3805377393215587,0.0235816948864559,0.0069793104048054,0.0127756549743119,0.3491000098583395,0.3895967090133214,0.0781134656542333,1.0,0.4605344185908996,0.3609948917933587,0.105958613495402,0.9683642718356256,0.0,0.4102712615001054,0.0094466694204486,0.0280895348853616,0.8565175250662088,0.0,0.0123693843070094,0.0520403477398605,0.0036267719411177,0.0,0.0348392725433186,0.4879543526508254,0.0,CCCCCC(=O)OCCC(C)C,3,1.395139936,CCCCCC(=O)OCCC(C)C
7892,0.575110792943837,0.7133765934246072,0.0201904234050555,0.3559242086396892,0.4667673191700011,0.0218569998443633,0.0107361612371535,0.0126270689313738,0.627601904918338,0.3648712973962528,9.134120781371808e-05,1.0,0.596463602876319,0.3574246135538493,0.2699530096634654,0.9510122686678204,0.0,0.3725797850498369,0.0183186365187406,0.0,0.85537045245815,0.0230495558237507,0.0269082658550109,0.1706029118002804,0.0191754998287492,0.0159190277803141,0.0348172682908732,0.4879648722793712,0.1279178613105557,C(=N/c1ccc(/N=C/c2ccco2)cc1)\c1ccco1,2,2.336,C(=Nc1ccc(N=Cc2ccco2)cc1)c1ccco1
12555,0.5751729215025032,0.7732326390974965,0.0331875136087412,0.2981297072919925,0.5712897009027227,0.0707450846593678,0.0660277560713576,0.0367735023101068,0.3488784730536575,0.4643911984219675,0.029998971518738,1.0,0.6121826192602191,0.3566199830829396,0.2540482644125195,0.9469824110282272,0.0185926695253582,0.3751297401996641,0.0301108097914907,0.0947845238820134,0.8570552476761496,0.077394074285794,0.0506997137743183,0.3924737437561091,0.2005811723344266,0.0377800004231089,0.2040017925628693,0.487882583007226,0.0392532544360773,COc1ccc2c(c1)c(CC(=O)OCOC(=O)c1cccc(C)c1)c(C)n2C(=O)c1ccc(Cl)cc1,1,3.678805168,COc1ccc2c(c1)c(CC(=O)OCOC(=O)c1cccc(C)c1)c(C)n2C(=O)c1ccc(Cl)cc1
5601,0.4394213505600992,0.5188487976634932,0.008008867950672,0.3432660989604986,0.2013510263114029,0.0126340903972739,0.0086623293817822,0.0119034857091006,0.352435728630558,0.2627423398758419,0.0103079165089854,1.0,0.4827784193909291,0.3592874804027636,0.1098317937321033,0.9600088567877316,0.0,0.6621594519106102,0.0072663924857671,0.0,0.7110142200762113,0.0,0.0055860703502872,,,0.0,0.0347352918185629,0.4883123225022486,0.0,CC=CCO,2,1.95870424,CC=CCO
4502,0.5886806765719894,0.7421170148286864,0.0227637126625625,0.3109592820240556,0.4906174314437311,0.0235816948864559,0.0106910649127757,0.0568826631234704,0.3491299218073562,0.3991456450319093,0.0292568759261472,1.0,0.5931444328747104,0.3574514731973623,0.1737571033162034,0.9510930588471715,0.0,0.3951208688851377,0.0206533647025017,0.0286317194552897,0.8556723629867312,0.0197910818234068,0.0402795039631709,0.1501148309826975,0.0398866469927158,0.0108289370460544,0.0348069164945222,0.4880097611314203,0.2269971556974406,CCOC1=NN(c2ccccc2)C(=O)C(=NCCCN(C)C)C1,2,1.956175293,CCOC1=NN(c2ccccc2)C(=O)C(=NCCCN(C)C)C1
12215,0.5747974099334703,0.7639843198107106,0.0111482808448306,0.2961235763091094,0.4656167396355655,0.0,0.0660274265602656,0.0365180355621136,0.3524658694710764,0.3608802179361878,0.0307410671113289,1.0,0.5531170409742296,0.3564984520073149,0.1815629736298044,0.9464743360314108,0.0,0.5241126472681519,0.0101147608699556,0.1079365467718554,0.7152881524739104,0.0248942357850706,0.0265013356418144,0.1508776679807159,0.088255949006193,0.0086101772198279,0.2040017860683414,0.5354070412220643,0.1936878120563634,CCN(CC)CCNc1c(Cl)cc(C)c2ncccc12,2,2.510881473,CCN(CC)CCNc1c(Cl)cc(C)c2ncccc12
7285,0.5764955829854392,0.7643914335510256,0.0136067618123874,0.318290505259624,0.4040713625425306,0.0,0.0094121197427158,0.009549401089319,0.3491182970558631,0.4142154099228127,0.029998971518738,1.0,0.5865944268065878,0.3586021268535259,0.2117243584655679,0.957102282997228,0.0,0.4707407687691822,0.0123453242578258,0.0763579859839812,0.8556880419976256,0.0258448329425572,0.0200760698413146,0.0926533820318962,0.0512502846513989,0.0081283818401774,0.0348054013861385,0.4880199080110587,0.1902751216754765,CCc1c(C)nc2ccccn2c1=O,2,2.274688842,CCc1c(C)nc2ccccn2c1=O
10925,0.9965230748244636,0.9361518284815188,0.0113541439854312,0.228825944494724,0.4278298645993056,0.032587057488373,0.209179528175626,0.0101390340728975,0.3530514513518746,0.5010554559515662,0.009205005846731,1.0,0.8725377813180039,0.3573582825542289,0.4314770793096453,0.9501261443242084,0.0119117249191058,0.574804896252364,0.0103015391246565,0.0195670613903706,0.9966165180417516,0.0503355446142821,0.0480672900202549,0.042623743686067,0.1100425340609896,0.0135230294167005,0.5908965428676605,0.4131886406823906,0.1602667219631466,FC(F)(F)c1nc2c(Cl)c(Cl)c(Br)cc2[nH]1,0,5.080069153,FC(F)(F)c1nc2c(Cl)c(Cl)c(Br)cc2[nH]1
11017,0.4422984988710161,0.7399838693242065,0.0140659949721886,0.2962856496495208,0.4634995175355946,0.0353011962482369,0.0660693040860643,0.019454453114988,0.3491458896447162,0.4194603110256142,9.134120781371808e-05,1.0,0.6286337819742953,0.3572673839791989,0.2815474814469401,0.950118545205917,0.0,0.3861764960120032,0.0127619834413893,0.0219728006738215,0.8565429641943036,0.0213732616280705,0.03099433957934,0.1654646255581174,0.0387253016384153,0.0122172715355769,0.2040105783772831,0.4879392397176605,0.0,O=C(OCCOc1ccc(Cl)cc1Cl)c1ccccc1,2,2.262540424,O=C(OCCOc1ccc(Cl)cc1Cl)c1ccccc1
1685,0.4395848917774585,0.7042495521612471,0.016017735901344,0.2811229124858297,0.2924617834393019,0.0252681807945478,0.0065375148436543,0.0232360061678245,0.3524258177424204,0.2607326931464653,0.0477382879369879,1.0,0.4834678753255075,0.3613682795565509,0.0910319000786499,0.9701140269284138,0.0,0.6903487013356449,0.0145327849715342,0.0289035036829259,0.7113704107763644,0.0,0.0113778161739794,0.0365114503477506,,0.0,0.0347445379831288,0.4882608702940167,0.0,CCCC(O)CCO,3,1.0724858590000002,CCCC(O)CCO
12026,0.595852409217507,0.7482215782905491,0.0082028543716225,0.1121126437225644,0.3906769063488693,0.0,0.1363439883229371,0.0099495211309335,0.3488742180690594,0.3932898562927867,9.134120781371808e-05,1.0,0.7064734580342162,0.3574510119343483,0.3481181672730919,0.8384470377173917,0.0,0.5127155979498967,0.0406386379554964,0.0,0.7180336552743816,0.030314649776419,0.0323182023353673,0.062978698989205,0.0190096627068851,0.0509341277610788,0.1745488181995155,0.5276057502008419,0.2030597201496799,S=c1[nH]n(-c2ccccc2)c(=S)s1,2,2.47225788,S=c1[nH]n(-c2ccccc2)c(=S)s1
9149,0.5815837247656297,0.7610793901091331,0.0427957798056176,0.2668341696759768,0.5129907453873787,0.0593441834973329,0.0111938659531274,0.0367478827761282,0.3471992690876251,0.4310591600228058,0.0394734512273189,1.0,0.6360034061251406,0.3571115339003197,0.213061241920511,0.9494241397464024,0.0284849570395395,0.4061684419937543,0.0388283256407032,0.1288775635563681,0.9952020083448596,0.0233419171272157,0.0490188677757052,0.1679206237790164,0.221481910413388,0.0101017490821426,0.0349653593629369,0.4852840298501797,0.0967951185928113,CCOC(=O)C1=C(C)N=C(C)C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1,3,1.5567003819999998,CCOC(=O)C1=C(C)N=C(C)C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
12064,0.9956567744073566,0.9368220009888136,0.0184524634296007,0.2596692046362179,0.5748622175384823,0.0463062409072552,0.0660278031944233,0.0367442871082027,0.3488795466569666,0.3919261555661616,0.132266509721625,1.0,0.5608771813068124,0.3572030937081616,0.1780055727866071,0.9497057823995668,0.0055595223406923,0.4184174289347462,0.0167417970223235,0.2159331279552887,0.99519332723578,0.0351801841800821,0.0377220438559476,0.2911837884576994,0.0338955103648174,0.0242592658094324,0.2040017928438829,0.4132594462579115,0.0377835585527498,CCCCCCCCCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1,2,2.489607171,CCCCCCCCCC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
428,0.4415118167000411,0.9376355424545084,0.0104119242265286,0.0234762928014039,0.2707471917108931,0.02248664393561,0.1391901585613146,0.0203109993732179,0.3502677456307361,0.3716816941959366,9.134120781371808e-05,0.897649467071363,0.6993778973314421,0.3673422735658181,0.1568479641241369,0.8413410891117831,0.0065219749053461,0.5184751149004077,0.0220577935022718,0.0602606301967616,0.8541501254792123,0.0,0.0246138327142983,,,0.0,0.1745780048283733,0.4881448248462249,0.0,COP(C)(=O)SC,0,4.628060569,COP(C)(=O)SC
9460,0.574761137780021,0.9412298626928504,0.0336823769274926,0.0315732580031885,0.4380308615789477,0.0208265225705754,0.1359127069387298,0.0268422224742304,0.3468992955205578,0.4154554733607661,0.0073150520623366,1.0,0.7052265764127151,0.3563332942318221,0.2245630671746432,0.8463975993094249,0.0099489743934044,0.5321900001744607,0.0335697993929706,0.1586096546331315,0.8550211611299641,0.0208601163312768,0.0378508397835093,0.1290474716553722,0.0345428495674741,0.0099191705986397,0.1745499566003843,0.4879906814239738,0.2091220295348492,NCCNS(=O)(=O)c1cccc2cnccc12,2,2.400211498,NCCNS(=O)(=O)c1cccc2cnccc12
1902,0.442309609447302,0.935207776039347,0.0140659949721886,0.2566506998474187,0.4966434418028641,0.0353011962482369,0.0660275160635659,0.01843767344886,0.349091228764846,0.447229363258411,0.0976115214439348,1.0,0.5257399785118169,0.3574603045846998,0.1656375805507173,0.9509011525594674,0.0060587090966886,0.3974401991268003,0.0127619834413893,0.0258894014028364,0.8565779193584108,0.0317100888259794,0.025293252885305,0.1602751578893368,0.099306320375694,0.018871444856078,0.2040017877070938,0.4879379727701892,0.0,CC1CC(OC(=O)C(Oc2ccccc2Cl)C(C)C)CC(C)(C)C1,3,1.672592856,CC1CC(OC(=O)C(Oc2ccccc2Cl)C(C)C)CC(C)(C)C1
249,0.4422699661221982,0.7078971010863618,0.0104119242265286,0.3058470517137059,0.393320044414468,0.0235816948864559,0.0097134761249282,0.0127756549743119,0.349123767545976,0.4130989021501671,0.0584224106444807,1.0,0.4758212299714663,0.3583809712079587,0.1341610678718666,0.9555584486421675,0.0,0.4136187712939391,0.0094466694204486,0.0265811120099755,0.8565196792828687,0.0,0.0121534540821892,0.0331096294904236,,0.0,0.0348392804193296,0.4879543383388754,0.0,CCCCCC=CC=CC(=O)OCC,3,1.496948676,CCCCCC=CC=CC(=O)OCC
10719,0.3447685149219512,0.7033420263260498,0.0,0.2689885099535739,0.204328640270571,0.0,0.0660762423514916,0.01144220062262,0.3521601520351288,0.2480400177560479,0.018242276453929,1.0,0.5593394369276623,0.3625003411580842,0.1970277222578992,0.975038393184129,0.0,0.7277477122775603,0.0,0.0492470399769591,0.4292849564349086,0.0,0.0110347399689586,0.0129087470659252,,0.0,0.2040105836952608,0.7940139856096529,0.0,CC(Cl)CCl,2,1.736429175,CC(Cl)CCl
9730,0.5756265895605879,0.7419526006847148,0.009829964963677,0.2891592036721723,0.4663983247006941,0.011719501361781,0.0109522412420119,0.0374417487741832,0.3524255230074971,0.335630315227504,0.0579548632381597,1.0,0.5115479428393702,0.3572462226451687,0.1505733633104074,0.9500429480116576,0.0,0.476743307022285,0.0089186616619672,0.114798662048795,0.8533601809688688,0.0145902112202397,0.0208452367651723,0.1554021328573222,0.0345428495674741,0.0146765760717791,0.0347526029482559,0.4882402685270202,0.1340468157233391,CCCCN1CCCN=C1C(OCC)c1ccccc1,1,3.095974088,CCCCN1CCCN=C1C(OCC)c1ccccc1
11888,0.4433083823694062,0.7649255755717123,0.0687701656802391,0.2835747093421126,0.5603964621713594,0.106922660809097,0.0119301469142878,0.0471454792922588,0.3468505708048015,0.4821988873625117,0.0090982735100735,1.0,0.5930747939387792,0.3566327748880976,0.2800019366616399,0.9467563900755064,0.0401209574160834,0.382336306801896,0.0623947127386361,0.0530777646239325,0.8568137967041128,0.0517798770043587,0.0678365327106574,0.3383516806275194,0.2249133091465556,0.0168846787400357,0.0349028998920981,0.4878634086140143,0.0,O=C(O)c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)O)cc(=O)c34)cccc2o1,2,2.33815061,O=C(O)c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)O)cc(=O)c34)cccc2o1
5636,0.4394279157840126,0.7394803451558782,0.008008867950672,0.3045621487716345,0.3716291027581967,0.0126340903972739,0.0109633340232084,0.0052246875684245,0.3526673140015832,0.3297523649723176,0.0482058353433089,1.0,0.4530366483505027,0.3572311353214522,0.1525320036737609,0.949924264967451,0.0,0.6148523786085637,0.0072663924857671,0.0,0.7122059229929353,0.0125062767852494,0.0058727250826974,0.0920225762904007,0.0145070877644708,0.0060459814369954,0.0347353926035388,0.4883122171915246,0.0,CCCCCc1ccccc1O,2,2.37040205,CCCCCc1ccccc1O
4,0.43942567163917,0.935192583590578,0.008008867950672,0.2624286514157319,0.2707471917108931,0.0126340903972739,0.0072042313448938,0.0108867060429725,0.3524658694710765,0.2406064434044471,0.0579548632381597,1.0,0.4346989114008482,0.3607273063038277,0.0815295998548638,0.9669561129133414,0.0055595223406923,0.6736963022001338,0.0072663924857671,0.0,0.712158476940365,0.0,0.0055713120881839,,,0.0,0.0347353581226913,0.4883123049190645,0.0,CCC(C)(O)CC,2,2.158094799,CCC(C)(O)CC
10420,0.5747604006834532,0.9365674994941472,0.0260575229121716,0.2503568683904341,0.5092474588644867,0.0369876821563288,0.0117707635129556,0.0525670801366921,0.3524454884949763,0.3670830501129954,0.064918385293962,1.0,0.564572413209756,0.3565116851356054,0.1806546037734086,0.9465632701312946,0.011618231437381,0.3751500048544275,0.0236418167777159,0.1057364132893302,0.8535884352884603,0.0656410017901102,0.0325082581138119,0.2747841983568926,0.1171252952443318,0.0388092809157906,0.0347657444627026,0.4881915578512165,0.1076883908147493,CC[C@@]1(O)CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12,2,2.75643197,CCC1(O)CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12
10236,0.5761581878024911,0.7518242926168097,0.0070547714721193,0.1176416387332343,0.5060236174016498,0.0,0.1356456576293132,0.0150247012732149,0.3544951456374681,0.3372757380696678,0.0436681070399154,1.0,0.645063650326651,0.3572443896035315,0.2803561270924751,0.8493043901717688,0.0,0.4708708007937156,0.0154882275821195,0.1492076453760068,0.71570227602189,0.0338795384133199,0.038399772315096,0.2530929526468109,0.0603441599765827,0.0172057827582339,0.2040193815658638,0.5351793002975546,0.1046609894957552,Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1,2,2.379142076,Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1
8748,0.1424547955661967,0.7311533358080828,0.0,0.3439760903395459,0.3429905761202421,0.0,0.011727611911499,6.257541731269304e-05,0.6202935965589935,0.3063039360136013,9.134120781371808e-05,1.0,0.3862052210496328,0.3579257192318403,0.2527184697198191,0.9533686458531736,0.0,0.6251447430877783,0.0,0.0,0.5884351237892282,0.0207210778369684,0.0,0.1109708116364688,0.0145070877644708,0.012091962873991,0.0029005554436675,0.7869009430720912,0.0,c1ccc2cccc-2cc1,2,1.505739946,c1ccc2cccc-2cc1
4737,0.5747143111040216,0.7581295307247428,0.008757101288624,0.2917921636037843,0.3736593685310627,0.011719501361781,0.0660244532676651,0.0122879927188453,0.3524455962230268,0.3477264087392461,0.0292009473476916,1.0,0.6249573256403466,0.3578535777001115,0.1955054137894542,0.9531348968371934,0.0,0.3757529906739015,0.0079452596038145,0.0757871829774148,0.853590778491497,0.0166750357136659,0.0186438052293818,0.0508803414741729,0.0575264994862477,0.0035123978125444,0.2040017820578076,0.488221250383648,0.1042491166252169,COc1c(C)cnc(CCl)c1C,2,2.227311626,COc1c(C)cnc(CCl)c1C
5705,0.6024069531594554,0.7317238524094467,0.0235990419446148,0.2838876813778471,0.4494367770841775,0.0118621935246749,0.0109680532149343,0.0156890970749411,0.3491605719705651,0.3678149856493354,0.0279555612722805,1.0,0.6245503706060991,0.357220980270842,0.2435795698071272,0.9499690005322636,0.0,0.4887552750302975,0.0214112533898457,0.1071898389217961,0.8556528234855811,0.030375563149758,0.0332200995936052,0.1552939345202754,0.0274887336643547,0.0165179284674899,0.0348051545546515,0.4880205893169366,0.2861688997469762,O=C1CCC(c2ccc(-n3ccnc3)cc2)N=N1,1,3.283782305,O=C1CCC(c2ccc(-n3ccnc3)cc2)N=N1
6207,0.443413603768191,0.9398459856962254,0.0171697777073972,0.0320376496254098,0.2419520091259402,0.0311759196087684,0.1359276354787714,0.0220830519173577,0.3457017492292296,0.4245313814677613,9.134120781371808e-05,1.0,0.6739850956327992,0.367346973859311,0.1589184326798423,0.8460232832095093,0.0100431069485116,0.5376134132574019,0.0185880282322515,0.0,0.8554416288609119,0.0,0.0237536581627271,,,0.0,0.1745514584691384,0.4879642272700839,0.0,COS(C)(=O)=O,1,2.689738895,COS(C)(=O)=O
2519,0.574054244610523,0.7268251050900166,0.0080405392030721,0.3384039876278331,0.2945034665647071,0.0118621935246749,0.0074313913760621,0.0176032968242295,0.341825465529375,0.33405305258453,0.0205244918101572,1.0,0.5567766273871486,0.3603685676428328,0.1300654918310143,0.9654644195329536,0.0,0.5078114018332678,0.0072951276018749,0.0589213878231765,0.8556502215597347,0.0,0.0124323922537851,0.0129087470659252,,0.0,0.0348051292945298,0.488020863136004,0.1607370574293884,C=CN(CC)C(C)=O,2,1.736,C=CN(CC)C(C)=O
5660,0.5744687559054322,0.7272344287157594,0.0060452503018666,0.2698025522927265,0.420044186298071,0.0,0.1358645132515549,0.030031895857483,0.3491189410146511,0.304880558964101,0.0875879453628142,1.0,0.4915611752592348,0.3618796166375213,0.1097270977494606,0.8453296983771913,0.0,0.4982185722797039,0.0170111887358344,0.0858951583658691,0.7128171439354404,0.0,0.019701581082461,0.0402769139215496,,0.0,0.1745121571280763,0.5355603556869455,0.1626821362846147,CCCCNC(=S)N(CCCC)CCCC,2,1.911065234,CCCCNC(=S)N(CCCC)CCCC
12835,0.5956501384196444,0.7098932753915289,0.0205071359290563,0.1141115305628396,0.2469459154093756,0.0,0.1358728298733831,0.0103709377474063,0.3548215227624614,0.3520220282031417,9.134120781371808e-05,1.0,0.7369138499073417,0.366845972718007,0.2733026651145153,0.845176782278248,0.0,0.5880139174233305,0.0287494836658824,0.0,0.7339276963982667,0.0,0.0251574508902487,0.0064543735329626,,0.0088857417089867,0.1745125452974442,0.5276554248614048,0.5864377118406338,Nc1nncs1,1,2.6017766630000003,Nc1nncs1
11247,0.6024259637327745,0.735108858247002,0.021481026940359,0.2988687180717082,0.3226359673349875,0.0235816948864559,0.0005272136779514,0.031845134392912,0.3491156493910189,0.435517927692812,0.0094640265727037,1.0,0.7207578537186394,0.3666526667223019,0.1786580408167316,0.995883003888062,0.0063047408568189,0.5315947254552805,0.0194895925001346,0.061935490103266,0.8556788312411447,0.0264043244041203,0.0320920629919201,,0.0072535438822354,0.0102084137877519,0.0348071238446249,0.4880087519526848,0.4196185013875655,COC1N=NC(=O)N1C,2,1.616140132,COC1N=NC(=O)N1C
448,0.5747161525584861,0.7434465970939783,0.005103030542964,0.0819105155289077,0.3444451553734658,0.0,0.2870379781050616,0.0197622370965829,0.3548218530329804,,0.0103079165089854,1.0,0.5922119302685604,0.3574165759787136,0.284780713221871,0.7489042605122144,0.0,,0.0046299455828738,0.0,0.7167123176320187,0.0350128756908236,0.0134192560911775,0.0676609755660857,0.0274166778706938,0.0616604124178998,0.5826849000991985,0.535424160430049,0.1262962891528563,Cc1nc2ccccc2[se]1,1,2.619481047,Cc1nc2ccccc2[se]1
3021,0.5815952984755015,0.7564745931890604,0.027284783942675,0.1184690761236068,0.4129754047023286,0.012180793724421,0.1356451554796253,0.0209314092105382,0.3473190007076203,0.4994784082513094,0.0273911658867248,1.0,0.8865218117053929,0.3601255446906812,0.3013513969362647,0.8493949138836291,0.0105320252950838,0.5267014674330064,0.033842782995995,0.0251673370741379,0.9952009977526156,0.0160413042753415,0.0498127144790515,0.0255157017008299,0.0512502846513989,0.0027206916466479,0.2040105792558722,0.4852883487399192,0.2520777159984963,CCCSc1nc(Cl)c([N+](=O)[O-])c(Cl)n1,1,2.951216055,CCCSc1nc(Cl)c([N+](=O)[O-])c(Cl)n1
4545,0.4434254615601405,0.7578062143265111,0.0379936261604544,0.2905390021010754,0.4550235357804251,0.0826072781840428,0.0660642678130175,0.0360877161209767,0.3488603303460676,0.530163127459418,0.0190403006249754,1.0,0.7145799368091719,0.3592992873910565,0.2924953332569014,0.9597163459356092,0.0351331138751039,0.4552658493601175,0.0344713636608537,0.0514471734594843,0.8578162516723693,0.035536121523511,0.0547577587177936,0.0795930569081823,0.0962106536458378,0.0090689721554932,0.2040105763682238,0.4878196056562378,0.0,O=C(CCCl)OC1=C(OC(=O)CCCl)C(=O)OC1=O,3,1.647764278,O=C(CCCl)OC1=C(OC(=O)CCCl)C(=O)OC1=O
659,0.5958585178481368,0.762757074056608,0.0224034521665116,0.3109205370768796,0.5335267856875704,0.0353011962482369,0.0114168541394656,0.0551594129688761,0.3491135179831605,0.4207512636099796,0.038731355634728,1.0,0.5733022272279943,0.3568968176601964,0.1866453857859546,0.9484517819793218,0.0,0.3999010362997056,0.0203265027567751,0.0286317194552897,0.8565446272369489,0.0517386747165087,0.0405374551089334,0.2647042681066779,0.0703176894610858,0.0233172581661823,0.0348413870995007,0.4879392337051838,0.1378446956388917,CCCCOC(=O)c1ccc(-n2nc(OCCCN(C)C)c3ccccc32)cc1,2,2.597149782,CCCCOC(=O)c1ccc(-n2nc(OCCCN(C)C)c3ccccc32)cc1
1661,0.57696637720021,0.9378634756635164,0.0167263801737959,0.0199833267077405,0.4343265082812363,0.0223844605761725,0.1429330581802443,0.0189143637433572,0.3253591692386797,0.3790889572467663,0.0103079165089854,0.8949688068564052,0.7669898272621314,0.3572313686205158,0.2493244569674839,0.8266033245532939,0.0064435405345243,0.4260965410985246,0.0302257502559221,0.0526804462785274,0.8537785934039892,0.0103605389184842,0.0380134635722537,0.0857209879285051,0.0048356959214902,0.0060459814369954,0.2040017881447064,0.4882729649571928,0.0637544356770607,CCP(=S)(OCCCl)Oc1ccc(C#N)cc1,0,5.160954477,CCP(=S)(OCCCl)Oc1ccc(C#N)cc1
5078,0.5766983443791742,0.7638639986684979,0.0735723193254023,0.2629140092023787,0.6169154338790469,0.0943267795458238,0.0113180650059691,0.0691212248408146,0.3487566425959506,0.4826021336788405,0.1738647838301668,1.0,0.6179684346370877,0.356902407740286,0.1840220617544215,0.9485269102021308,0.0595998144118112,0.4143099594514405,0.0667516747184856,0.1123581395414466,0.857770934498489,0.045664076670583,0.0902189852692954,0.4177943257349114,0.3369671592071109,0.0102970034582549,0.0349116665005518,0.4878629107572402,0.1126603472630993,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC,3,1.942327576,CCCC(=O)OCC(OC(=O)CCC)C(OC(=O)CCC)C(Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC
1541,0.4423860211205899,0.7651662826625539,0.0331875136087412,0.2868146941622961,0.4779564342153116,0.0607120692056787,0.0118444179506655,0.0222672769362872,0.3472526442242388,0.404015148019979,0.0193148488112453,1.0,0.5648724541059277,0.3566062226135866,0.2680277655513784,0.9468214288589488,0.0177241211403831,0.4224244036016108,0.0301108097914907,0.0789671660267689,0.8566074869162417,0.0397001096727161,0.0301684659122738,0.2202736865632925,0.2316082869276722,0.0143989271669299,0.034848565445546,0.4879078070748559,0.0,CC(=O)OC1c2cccc(O)c2C(=O)c2c(O)cccc21,1,2.913396971,CC(=O)OC1c2cccc(O)c2C(=O)c2c(O)cccc21
6624,0.9958093941659024,0.7638153490436873,0.0162433935746946,0.2786248884103878,0.5619000367362978,0.0217247049922487,0.0116195880823599,0.0345188519305639,0.3490773677207484,0.4388241918168411,0.0556369048054322,1.0,0.5834500559516528,0.3569706991231874,0.2148484920067985,0.948693805616498,0.0,0.4918418378217025,0.0147375226738025,0.1095844262861803,0.9953479451237404,0.0773266908910538,0.0394415887603997,0.4294344642979541,0.0933776846176525,0.0452083693102724,0.0608378284279557,0.4132078749576596,0.1205207233042002,O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,2,2.622831716,O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
6968,0.5734024874139279,0.9380381119181694,0.0206021496862566,0.2559217540098086,0.4790557363564088,0.0,0.0123086123462953,0.0132945681030514,0.3524254269887923,0.3183791984733864,0.0459795485655363,1.0,0.4709416768125661,0.3567017356070492,0.1790519088816571,0.947382134492338,0.0,0.5847209829901454,0.0186921930281424,0.0236892679203112,0.6055317131224814,0.0670674032115696,0.0114242800241488,0.258805048937838,0.0615483608011545,0.0374189809840446,0.0174345363363862,0.5357255774114527,0.1024004086785127,NCCCC1(CCCN)c2ccccc2-c2ccccc21,2,2.655409552,NCCCC1(CCCN)c2ccccc2-c2ccccc21
9742,0.5749602355439796,0.7469439017545582,0.0268572220352738,0.2854336343854404,0.4162237217025943,0.0243535917590549,0.0660244753762144,0.023426329753173,0.3526365637751064,0.3889375617032559,0.0187556297499695,1.0,0.7035032773345835,0.3572222532667835,0.2317746600768069,0.94995162536003,0.0061817249767537,0.4064754244424855,0.0243673784594385,0.0786940550144729,0.8537215952420998,0.0289093890106091,0.0311297162341196,0.1269899874802778,0.0673185671052542,0.0081038343200477,0.2040017833087725,0.4882142292313377,0.15843237263288,Nc1ccc2c(c1)C(O)=NC(CCCl)O2,2,2.063567945,Nc1ccc2c(c1)C(O)=NC(CCCl)O2
2947,0.9956564824531656,0.7300027194022033,0.0232150280092638,0.2805608235853808,0.5032585771278317,0.0463062409072552,0.010981691200214,0.0491475857437088,0.3488796009545287,0.4593639826172907,0.0763446035940457,1.0,0.6038238199874201,0.3572292756643986,0.1678204657573554,0.9499262324742168,0.0,0.4305692894435829,0.0210628401070382,0.1361233085981466,0.9951928591565166,0.021916218546247,0.0380770551265895,0.1887643977178102,0.0375972399947286,0.0200955726871731,0.0608287868167555,0.4132595119110639,0.1039699007795915,CC(C)NC(=O)OC1CCN(CCCC(=O)c2ccc(F)cc2)CC1,1,3.053244542,CC(C)NC(=O)OC1CCN(CCCC(=O)c2ccc(F)cc2)CC1
3448,0.4394213502322108,0.504191199226091,0.008008867950672,0.1180134122748276,0.2363822512865371,0.0126340903972739,0.1356450021060008,0.0235344330088092,0.3524214291955359,0.2462229639633219,0.0103079165089854,1.0,0.5548282942990007,0.3637785000182639,0.1184048337169617,0.8493930258912562,0.0,0.6843173412632562,0.0163538729548678,0.0251673370741379,0.7110136416259866,0.0,0.0119094021417303,,,0.0,0.1745016905075928,0.4883123177634035,0.0,CCSCCO,2,1.58659303,CCSCCO
2264,0.9956564475161128,0.9381742134134806,0.017118311922247,0.2547957557168267,0.495913042234152,0.0225818538579053,0.0660274854427401,0.0149877504587259,0.3545013723164829,0.3652437523657084,0.0270204664596385,1.0,0.6902777889421261,0.357132752402452,0.2774521952800485,0.9494235224418462,0.0055595223406923,0.5024248928907716,0.0155313302562813,0.0463115495032625,0.9951926783431232,0.1656866084047437,0.0391281768952568,0.2095392080699477,0.0517037519942984,0.1039700540228332,0.2040017874596758,0.4132595719601978,0.1682000530612819,Fc1ccc([C@@]2(Cn3cncn3)O[C@H]2c2ccccc2Cl)cc1,3,1.819230604,Fc1ccc(C2(Cn3cncn3)OC2c2ccccc2Cl)cc1
3933,0.5747565215567658,0.7298665781567939,0.0167976404916961,0.3194474779696281,0.4218664351142908,0.0235816948864559,0.0096693729047716,0.0426151187762436,0.3491354448278511,0.4237978443123539,0.0205244918101572,1.0,0.5833268073661662,0.3583443068784504,0.1620913307778862,0.9555488008862504,0.0,0.4163675745857301,0.0152403872056895,0.0828510900923551,0.8565244452829324,0.0051802694592421,0.02615582222552,0.0725385058321321,0.0145070877644708,0.0054076901935295,0.0348393011100049,0.4879541545798306,0.160462058868274,CCN(CC)CCOC(=O)c1cccnc1,3,1.422636732,CCN(CC)CCOC(=O)c1cccnc1
1715,0.5815757787631306,0.9378636384372976,0.024386864348067,0.0199776602292747,0.4342462817987473,0.0345652543005936,0.1429331023402658,0.017400552706363,0.3473004959538389,0.4288269339887832,0.0103079165089854,0.8841830720429626,0.8353526313681421,0.3574391950482902,0.2574274744027302,0.8266073145981679,0.0113303481514816,0.4276538430196128,0.0371760564645031,0.0530777646239325,0.9952011938228776,0.0094099417609976,0.0501292369542436,0.0732014124079753,0.0048356959214902,0.0060459814369954,0.2040017902290755,0.4852863905228335,0.0741432863146516,CCOP(=S)(CCl)Oc1ccc([N+](=O)[O-])cc1,1,3.367024104,CCOP(=S)(CCl)Oc1ccc([N+](=O)[O-])cc1
12470,0.4427901816978583,0.7360501309963662,0.0355905698845978,0.0512310258229359,0.5080375938125702,0.0710918938177095,0.1358046017175009,0.0357894054397753,0.3472104775887434,0.5810211464498402,0.0865453522007269,1.0,0.5768573672618009,0.3572467413229318,0.1725528187128313,0.86731366535843,0.031638361781378,0.4407273489257889,0.0322910867261722,0.0539789362881981,0.8567108406998073,0.0063445084526332,0.043351975345826,0.1379704224079383,0.0597766806749645,0.0069812980203296,0.1650739391867779,0.4878602858818086,0.0,CCC(=O)OC(OC(C(=O)O)[P+](=O)CCCCc1ccccc1)C(C)C,2,2.144162651,CCC(=O)OC(OC(C(=O)O)[P+](=O)CCCCc1ccccc1)C(C)C
5768,0.5751519575050159,0.728322338859402,0.0178744630732991,0.2860599316511948,0.4249119946371023,0.0126340903972739,0.0109612000150817,0.0168789132390863,0.3548473214812442,0.3242941626403768,0.0090982735100735,1.0,0.5689112254311857,0.3572476665508908,0.2119252718469715,0.9500452922869892,0.0060587090966886,0.5506054439063177,0.0162173811533557,0.0557414047738224,0.7152024742485867,0.0115247779118753,0.0193398448542895,0.1263136937784903,0.0190096627068851,0.0123889882138591,0.0347353542519138,0.4883121379342383,0.1581003440977915,OC(CNc1ccccn1)c1ccccc1,2,2.45243552,OC(CNc1ccccn1)c1ccccc1
9594,0.576964959163744,0.7295927108762655,0.0241849601140165,0.1200572148970573,0.3724783011076846,0.0244962839219488,0.1356455711513348,0.0112589689847476,0.325252263627862,0.4218888599311643,0.0073150520623366,1.0,0.7307061793560692,0.3572647155151563,0.3237032234117552,0.8492999894087047,0.0059250464290919,0.5314109248115392,0.0310303335069413,0.0214165510182173,0.8556589241977364,0.0094099417609976,0.0235705329647955,0.0964725522217488,0.0190096627068851,0.0060459814369954,0.174501696661632,0.4879529448132895,0.0895877921953833,N#CSc1ccc(C(=O)O)cc1,1,3.334259913,N#CSc1ccc(C(=O)O)cc1
3520,0.595652799589413,0.9412037747300606,0.0387854074704566,0.0315773744196267,0.4370771379240924,0.0208265225705754,0.1359399393632301,0.0188803627907929,0.3468823658935666,0.4283236687871648,0.0175316273635084,1.0,0.7885064944423756,0.3574441216734567,0.2633242203231884,0.8451161145810359,0.0099489743934044,0.5539514640166356,0.0483432409619079,0.024880933399369,0.8550215106910752,0.0219780219780219,0.0513920009571384,0.0748534228538246,0.0215683802248714,0.0260389002822157,0.1745520952912065,0.4879906222205895,0.2851194384255406,Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1,2,1.887840659,Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1
10065,0.5751567762724223,0.7321198677466914,0.0306894435756843,0.114073544517527,0.4736519972784943,0.0471633897729119,0.1358732123323638,0.0376513500350371,0.3485113063352129,0.5005043136262708,9.134120781371808e-05,1.0,0.7005267115394075,0.3571938732963277,0.2442596464572016,0.8451122224705135,0.0117884279237596,0.4226307270915094,0.0379878234945492,0.0789788537168486,0.8566997624017096,0.0220989586662641,0.0447069505432143,0.1292463905165354,0.0534730385728846,0.0241884628491329,0.1745125522214492,0.4879029329996899,0.1214886368909173,COCCOC(=O)C(=O)Nc1nc(-c2ccccc2)cs1,2,2.153769501,COCCOC(=O)C(=O)Nc1nc(-c2ccccc2)cs1
10736,0.1484515586168175,0.7691886576020909,0.0,0.315592093959204,0.4330570620090799,0.0,0.0131698501136812,6.257541731269304e-05,0.6254977681078095,0.3431452151606584,9.134120781371808e-05,1.0,0.374577300826533,0.3558200095128609,0.2952432122207499,0.9430696067974454,0.0,0.5616171959540128,0.0,0.0,0.6116545423337421,0.0727446083346832,0.0,0.2951457618462278,0.1360111978789613,0.0356267135715417,0.0032572599372995,0.783529925318998,0.0,c1ccc2c(c1)-c1cccc3cccc-2c13,2,1.76183337,c1ccc2c(c1)-c1cccc3cccc-2c13
10044,0.5747416929254483,0.7631264195336112,0.0154041053860923,0.2734802982927606,0.3879157823126941,0.0,0.0662105667474696,0.0051008047451051,0.3528143056964453,0.3792075140870412,0.0082085776840723,1.0,0.7337164842842923,0.3585393342189624,0.4335317411104055,0.9558191323606168,0.0054602358303882,0.5576402719254013,0.013976042096945,0.0,0.7167500633489712,0.0182534351379825,0.0412055465077724,,0.1174785285572153,0.0030418257338603,0.2040369690435679,0.5354164708052948,0.1777564673563619,NC(Cl)c1nc(Cl)c(Cl)c(Cl)c1Cl,2,2.372913552,NC(Cl)c1nc(Cl)c(Cl)c(Cl)c1Cl
128,0.4410123656569074,0.7128329987222527,0.0109622122369801,0.0599307378805193,0.496913856110436,0.0335766908642588,0.1355710221729361,0.0067413735579888,0.3524355916589122,0.4623364330445672,0.0584224106444807,1.0,0.5327060709210448,0.3574632357548727,0.1795467116126551,0.8720939980769148,0.0085386108424209,0.4478419388267003,0.0148273199116395,0.0,0.8542382923509731,0.0126890169052664,0.0280342263829069,0.148569799782968,0.0093763719393339,0.0139625960406593,0.1650565693483072,0.488269539368362,0.0,CCCCC(CC)COP(Oc1ccccc1)Oc1ccccc1,2,1.942769723,CCCCC(CC)COP(Oc1ccccc1)Oc1ccccc1
9858,0.5736000670815227,0.934973716104424,0.0164255032759951,0.2695862245185791,0.4428963636609099,0.0243535917590549,0.066067973800504,0.0302891070363233,0.3530190938347444,0.3631574620037351,0.047921164468303,1.0,0.6312168789872918,0.3574575578359943,0.1870077687418347,0.9507422822663362,0.0060587090966886,0.3854542901328318,0.0149027495914225,0.1013748549313167,0.8536010995595575,0.0161929921688284,0.0307097443019799,0.1124406476432928,0.0326348087563877,0.0052359735152472,0.2040105765697196,0.4882128416559659,0.0673155513968558,CC(C)(C)NCC(O)COc1cc(Cl)ccc1Cl,2,2.351745777,CC(C)(C)NCC(O)COc1cc(Cl)ccc1Cl
12764,0.5758230570045251,0.9359824655741584,0.00730814149132,0.2575699844456086,0.480409357831857,0.0469284847714456,0.0660644828173218,0.0743979936687794,0.3524256860240149,0.3861864885939519,0.0569382194592989,1.0,0.5828204913487481,0.3614517471353827,0.1316628450817672,0.9706494894335168,0.0,0.592231293737614,0.0066306280418814,0.0561790697707233,0.853761580235941,0.0329670329670329,0.0404110170479215,,,0.0444287085449339,0.2040105779723117,0.4876951848276279,0.1332965364673787,ClCC[N+]1(CCCCCC[N+]2(CCCl)CCCO2)CCCO1,0,4.073535065,ClCC[N+]1(CCCCCC[N+]2(CCCl)CCCO2)CCCO1
5488,0.9965225045075404,0.93614874694024,0.0103010748431283,0.2754070242427986,0.3571504891344126,0.032587057488373,0.0109122004776991,6.257541731269304e-05,0.3532138801926628,0.4643825714932366,0.009205005846731,1.0,0.6778352537054728,0.3572471517386434,0.2430706918849769,0.9500934178035642,0.0116527067245972,0.6308883681164426,0.0093460965140712,0.024880933399369,0.9966155857233668,0.0109890109890109,0.022646319941383,0.0659836393778577,0.0072535438822354,0.0060459814369954,0.0608762815298749,0.4131887712598399,0.0998172335653034,Nc1cccc(C(F)(F)F)c1,2,2.356519391,Nc1cccc(C(F)(F)F)c1
7175,0.9965231637583144,0.9378395302280154,0.008008867950672,0.2626360024085921,0.4659871592316473,0.045221147885647,0.0115702607274926,0.0052246875684245,0.3524416721129836,0.4641729315939518,0.0371608975661526,1.0,0.5808127418986464,0.3568848200180983,0.2265223827287879,0.9482603878080152,0.0172122290652896,0.6060842449507725,0.0072663924857671,0.0,0.9966168510404833,0.0118122522761596,0.0227512624788913,0.1455303934051967,0.017271424783737,0.0130272794573251,0.0608763215092345,0.4131885454459634,0.0,CCC(O)(c1ccccc1)c1cccc(C(F)(F)F)c1,2,2.098328527,CCC(O)(c1ccccc1)c1cccc(C(F)(F)F)c1
17,0.4417014537974462,0.7112110924394632,0.0140580771590886,0.3326423139417487,0.38827470079971,0.0335765012061443,0.0090729918107904,6.257541731269304e-05,0.6276019049183378,0.3597760007929194,0.0195893969975152,1.0,0.556542761963841,0.359157268813357,0.223320208298105,0.9593720703907594,0.0,0.3686682801934661,0.0127547996623623,0.0,0.8554020988007884,0.0126890169052664,0.0199993501310456,0.079103801525924,0.0036267719411177,0.012091962873991,0.03482055064452,0.4879648727147189,0.0,c1coc(COCc2ccco2)c1,1,2.9286567210000003,c1coc(COCc2ccco2)c1
649,0.6090316808597704,0.9380088619295242,0.0870682317543894,0.1119005015775528,0.5721495513093864,0.0962986497797035,0.1358928503789709,0.1004199087143146,0.3468429203155866,0.4551493809926608,0.0308385344948447,1.0,0.83049890718367,0.3587595101723209,0.2812644197577826,0.8460084452367577,0.050536584983936,0.5214532408365213,0.115346347946337,0.112270164251542,0.8564355538278156,0.1803399999522528,0.1206530601528964,0.0677205314240797,0.2068466609355959,0.2123599866336442,0.1745331377160455,0.4878636934645234,0.2449309992496059,COC1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC21,3,1.760144929,COC1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC21
6693,0.5736021447947042,0.744875943971184,0.1001682535283754,0.2548589484804796,0.5598645412000537,0.1624139970935751,0.009577784582507,0.1571599935208102,0.3524454241843918,0.3845640869229959,0.1267471457221333,1.0,0.6066569597616799,0.3585263732015907,0.1522773805374479,0.956267715825702,0.1043722850428469,0.5202372912371256,0.0908819884700345,0.0812244910585268,0.8541063846576036,0.0516406570537201,0.0848526973087702,0.2130082911600873,0.3586291978867227,0.022554550327685,0.034856292390166,0.4881202037333917,0.0380352477015404,OCC1=CC(NC2CC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O,3,1.69674442,OCC1=CC(NC2CC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O
4300,0.4427602797870074,0.942249989085792,0.0135157069617371,0.02959503373663,0.3540526140668715,0.0208265225705754,0.1359642246335729,0.0299807731214612,0.3468133731693424,0.4096605104503613,0.013988771506763,1.0,0.8246854001908694,0.3640876170731689,0.3166137835402435,0.845134770051931,0.0191127247797342,0.5234682893616759,0.0152727142113108,0.0,0.8550174271171169,0.0,0.0410988057113456,0.0298114743736508,0.0072535438822354,0.0,0.2040281762984037,0.4879911165878577,0.0,O=S(=O)(C(Cl)CCl)C(Cl)CCl,1,3.016981555,O=S(=O)(C(Cl)CCl)C(Cl)CCl
10487,0.4402037503692961,0.7055484359201722,0.0086145806528236,0.2838981039543614,0.2482862121429108,0.023439002723562,0.0050974048641927,0.0267777679800171,0.3527111809044906,0.3232987786290179,0.0090982735100735,1.0,0.5372881108321136,0.3627303993660544,0.1227423945211071,0.9767878028675347,0.0,0.491563456157544,0.0078159515813293,0.0311036371654511,0.8534898884312345,0.0,0.0122998165244918,0.0258174941318504,,0.0104719470304945,0.0347656611321228,0.4881799669667118,0.0,COCC1CO1,1,2.2840000000000003,COCC1CO1
4755,0.9965231827482052,0.936151857860757,0.0186622854767513,0.2758493210496342,0.4391058042720285,0.0560260602119351,0.0107473385840591,0.0245134100203779,0.3524384821517696,0.501712692861064,0.009205005846731,1.0,0.7749881048472711,0.3573392468674186,0.2432849905670168,0.9506205670917954,0.0119117249191058,0.3771141455530749,0.0169321671665379,0.0,0.9966174084927693,0.0480209071063996,0.0432456754204637,0.0595162889840309,0.0790736641433735,0.0136599632793277,0.0608763186455884,0.4131884341854642,0.1517577566765338,COc1ccc(OC)c2[nH]c(C(F)(F)F)nc12,1,3.61311563,COc1ccc(OC)c2[nH]c(C(F)(F)F)nc12
5281,0.5736068249085424,0.7157015132203025,0.0195292860112037,0.3216866418347286,0.4221267677543232,0.0244962839219488,0.0112656194174242,0.0244909616704864,0.3491271696137337,0.3402017469858666,0.0197823962175663,1.0,0.553496149241962,0.3570083443492991,0.1784610791621269,0.9488810458899682,0.0,0.5505017470812921,0.0177187909699897,0.0567212543406513,0.8556420269082751,0.0063445084526332,0.0179608893998015,0.121133805609655,0.017271424783737,0.0069812980203296,0.0348063946881997,0.4880122769429824,0.0762582525937285,C/C(=C/c1ccccc1)CC(=O)NCCO,2,2.2030000000000003,CC(=Cc1ccccc1)CC(=O)NCCO
662,0.4413921304252945,0.9361484962721676,0.0067578534808685,0.2657572140131441,0.3727258748418497,0.0118621935246749,0.0112690853041169,0.0064171610508044,0.341825726332847,0.3503878870271892,0.038731355634728,1.0,0.4624442244690809,0.3569881577054871,0.1752001685115423,0.9487655907423976,0.0,0.5401395195727678,0.0061313553995079,0.024338748829441,0.854611891651317,0.0088432731222457,0.0057508662020019,0.0851659693582735,0.0048356959214902,0.0060459814369954,0.0348049565843794,0.4880212454699669,0.0,CC(C)(C)c1ccc(C=O)cc1,2,2.168743837,CC(C)(C)c1ccc(C=O)cc1
3177,0.5760501262844968,0.9378604744611706,0.0226132742136621,0.0307410352123743,0.4375260833179867,0.0451203104036821,0.1357304648722916,0.0191940286226314,0.3516402981610533,0.5884763814308139,0.0584224106444807,0.8406165737276768,0.6346295453532492,0.3612249110317789,0.152909534862269,0.8698226867833184,0.007764696462892,0.5416889194476596,0.024040516513712,0.0517788028056728,0.8553475576044088,0.0580820749470733,0.0394967388577054,0.0876290820756797,0.0345428495674741,0.0789963674761208,0.1650821896885375,0.4877578824053411,0.0737743725668691,CCOP(=O)(OCC)ON=C(C1CC1)C1CC1,0,4.522199941,CCOP(=O)(OCC)ON=C(C1CC1)C1CC1
7231,0.4424717418645187,0.935205479214164,0.0281319899443773,0.273162961890332,0.5271391668323252,0.0706023924964739,0.0116349225326746,0.0373211613134713,0.3488883213857822,0.4025180040489263,0.0572943166117876,1.0,0.5492035844411954,0.3568511239924882,0.2225130883403445,0.9480555284172146,0.0057442031551818,0.386185418908331,0.0255239668827786,0.048677497658882,0.8566773142363434,0.0502903326275638,0.0386509837986595,0.305715498397203,0.1177135173746077,0.031327497982468,0.0348553522579617,0.4879018823880431,0.0,CC1(C)OCC(COC(=O)Cc2ccc3c(c2)OCc2ccccc2C3=O)O1,1,3.618743685,CC1(C)OCC(COC(=O)Cc2ccc3c(c2)OCc2ccccc2C3=O)O1
4493,0.5958580877652946,0.9378608427676612,0.021120766444308,0.0157232723930951,0.4536592479717332,0.0223844605761725,0.1437062377359306,0.0233071174122857,0.3490266721024246,0.4172863122290682,0.039412778555756,0.8891070240124,0.8188986221974446,0.3586474108268921,0.2245390733958477,0.8235014147135201,0.0056513233957859,0.4970260076263273,0.043300228084984,0.0265388823119662,0.8557078486459448,0.0181055276248427,0.0586016667651875,0.0425505673048788,0.0239506741958061,0.0031415841091483,0.2040017924120092,0.4880012066425416,0.1385833168558647,CCOP(=S)(OCC)SCn1nc(Cl)c(C)cc1=O,1,3.580810973,CCOP(=S)(OCC)SCn1nc(Cl)c(C)cc1=O
11145,0.5769660550199573,0.9361826776345552,0.0174271066331479,0.2654159095297825,0.4250477475256087,0.0126340903972739,0.0117362442603734,0.0052246875684245,0.3252453719850222,0.3394083930208016,0.0686389859456524,1.0,0.5067135112289887,0.3565880622470114,0.1680841053144806,0.9467947911114108,0.0,0.5024767274236426,0.0158114976383326,0.0,0.7230304180107736,0.0167769880460887,0.0115644852418653,0.0856104969601908,0.088255949006193,0.0039269801364354,0.0347354061056881,0.4883121381931516,0.0671145389385162,Cc1cc(C(C)(C)C)c(O)c(C)c1CC#N,2,1.897593118,Cc1cc(C(C)(C)C)c(O)c(C)c1CC#N
1201,0.4407302110530919,0.9382085034362512,0.0146162829826401,0.0156688515239607,0.4505479902113922,0.044768921152345,0.1438133140497406,0.0319180027549451,0.3514334092021331,0.3803706235582066,0.0409576424125007,0.7938265198081773,0.7130510671222007,0.3637467080931094,0.1867881113290061,0.8233436294908846,0.0113026467915718,0.5292774268311295,0.0615362511449147,0.0,0.8538671433500752,0.0,0.065617758930575,,,0.0,0.1749371914155881,0.4881719835477129,0.0,CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0,4.032213444,CCOP(=S)(OCC)SCSP(=S)(OCC)OCC
8096,0.5752097568414702,0.9423591499348366,0.041833765513965,0.0312139411509186,0.533359993860936,0.0562704109817062,0.1359441749631228,0.0370924554399453,0.3467175527235024,0.4489358762108451,0.0379647779658519,1.0,0.7676239639935803,0.3585258997439734,0.2614114933133835,0.8448894276541338,0.027112243843367,0.4495341818750604,0.0511089958872864,0.0579415382563476,0.8567567038856467,0.0511438357982903,0.0707276684211079,0.106921159317651,0.1455713269802666,0.0678536523611958,0.2040017986908921,0.4878741112482447,0.1334010506122614,CN1C(C(=O)Nc2ccccn2)=C(OC(=O)C(C)(C)C)c2sc(Cl)cc2S1(=O)=O,0,4.26797735,CN1C(C(=O)Nc2ccccn2)=C(OC(=O)C(C)(C)C)c2sc(Cl)cc2S1(=O)=O
9889,0.5956462244062191,0.939108287062539,0.0166907500148458,0.2584302801312107,0.5363512618279591,0.0109284999221816,0.011594180169687,0.0346637823884815,0.3548169216867804,0.3702860271171706,0.074585864222594,1.0,0.524258692562753,0.3569000634794637,0.1962328462029007,0.9483525992651504,0.0053748415262029,0.4136104888252853,0.0151434061888256,0.1139846932512308,0.8557497023565295,0.0585853985276175,0.0276326746189188,0.3264291551727988,0.0541182772731752,0.0617077330717902,0.0348074152303845,0.4880121708254152,0.1356818996304171,Cc1nnc(C(CCN2CC3CCC2CC3)(c2ccccc2)c2ccccc2)o1,1,3.567112667,Cc1nnc(C(CCN2CC3CCC2CC3)(c2ccccc2)c2ccccc2)o1
7007,0.5762140108927178,0.7413407245078444,0.0217185613333597,0.3622054214522495,0.3209050782801613,0.0,0.0076379633268478,0.0097176174564247,0.3488746520338289,0.4532918656175914,9.134120781371808e-05,1.0,0.7140012011608955,0.3601114291590009,0.2157759345979841,0.9641329618828122,0.0,0.4836755435116928,0.0197051058709433,0.0844804205683139,0.8558691107996945,0.0179449798006093,0.0250392829102279,0.0277427029091172,0.0072535438822354,0.0040557676451471,0.0348155024861302,0.4879707586360345,0.2809520633742988,Cn1ccc(=O)[nH]c1=O,3,1.189609135,Cn1ccc(=O)[nH]c1=O
7276,0.5911807865583685,0.728404317541333,0.0209426156495575,0.3547087041711019,0.3568538620714233,0.0126340903972739,0.0106887307329919,0.0123490737443579,0.3418105709075668,0.3444299941285065,9.134120781371808e-05,1.0,0.6780302707884801,0.357436157935515,0.215240202856534,0.9509708081406988,0.0,0.5705671048785126,0.0190010955263016,0.0308318529378149,0.8586007008093914,0.0115556796277628,0.0245296218397637,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.0349006338687514,0.4858763240596351,0.2229060809026971,CN(N=O)c1ccc(O)cc1,2,1.944485526,CN(N=O)c1ccc(O)cc1
3501,0.5740442095036034,0.7079114369017386,0.0116946099487321,0.3194487999373978,0.3663654514721641,0.0235816948864559,0.0082359016762981,0.0375768894484511,0.3417121482845839,0.4123184412404755,0.0205244918101572,1.0,0.5491201446503857,0.3596653551462362,0.1246465305128213,0.9617404731747438,0.0,0.4156461759383473,0.0106104416228156,0.0552128314652652,0.8565196815668801,0.0,0.0192307587612379,0.0236938614092768,,0.0,0.0348392746938994,0.4879542883711366,0.1095284570091829,C=CC(=O)OCCN(CC)CC,2,2.347114494,C=CC(=O)OCCN(CC)CC
221,0.3445403478676312,0.494889799727604,0.0,0.2930022882498566,0.1572283478293697,0.0,0.0660242978835293,0.0060065829364983,0.3417001880200047,0.2422973520519549,9.134120781371808e-05,1.0,0.5267123638910837,0.3597047531469668,0.1835854476986709,0.9619828027703646,0.0,0.6826683768787785,0.0,0.0257235867297421,0.4335882163234299,0.0,0.0055000528951301,,,0.0,0.2040017789061625,0.789722921903278,0.0,C=CCCl,1,2.258496562,C=CCCl
6018,0.4413917124727233,0.5099524290042359,0.0067578534808685,0.3018442842413267,0.312211514660581,0.0118621935246749,0.0068174835507009,0.0064171610508044,0.34177947550909,0.3117635185966486,0.0671547947604707,1.0,0.4379473440926377,0.3611669908741385,0.1026018572902611,0.9691903604559295,0.0,0.5330638675202879,0.0061313553995079,0.0280895348853616,0.8546092403542027,0.0,0.005666711714497,,,0.0,0.0348049469291462,0.4880212709512781,0.0,CCCCCCCC=O,3,1.398414481,CCCCCCCC=O
99,0.5911427068227144,0.70516248527474,0.0129337476988855,0.3027083058466808,0.2985561108916494,0.0,0.0061877941855725,0.0183580028414777,0.3418457903449174,0.2411444863554341,0.0285147803335563,1.0,0.6111465337168585,0.3616491254088773,0.1320801254067783,0.971677638323322,0.0,0.5628319887874593,0.0117347030405344,0.0572634389105794,0.8585998604889736,0.0063445084526332,0.0190927229386147,,,0.0172071648288032,0.0349000329672416,0.4858770260187673,0.3142783494195856,O=NN1CCCCC1,1,2.756438311,O=NN1CCCCC1
8520,0.5752787289813404,0.7611575886668829,0.0206694510976068,0.3153555500742939,0.4275072518212961,0.0227906934468565,0.0110061187417045,0.0105255839290599,0.348838725471365,0.4988853321940997,0.0292568759261472,1.0,0.6046974941728638,0.3571638917490115,0.213096407487184,0.9496202699130324,0.0057133850297982,0.4250590080568006,0.0187532551498715,0.0832601366526176,0.858082173294819,0.0473065512092471,0.0255277083396886,0.1308976437904095,0.0610292439899824,0.0179668595703718,0.0348861695011911,0.487762803171203,0.0831583719890279,CCCC(=O)c1ccc2c(c1)oc(=O)n2C,2,1.796851749,CCCC(=O)c1ccc2c(c1)oc(=O)n2C
4331,0.6024150907923447,0.941794044153049,0.1059522159979413,0.0320165688012506,0.6152204559417608,0.1081337194574589,0.1359998894369449,0.0664662610591321,0.3449565449697014,0.468410722526311,0.0234540235641646,1.0,0.8233222264428587,0.3567859926390655,0.3093932926224303,0.8460964366516391,0.0731434924693024,0.5260900242417431,0.1051597492861118,0.024880933399369,0.8560678958413618,0.0557211610185178,0.131969659618889,0.333426651479485,0.268403905886506,0.0245297121999067,0.2040018041608156,0.4878236837871673,0.1964136351106123,O=C1c2c(cc(S(=O)(=O)O)cc2Nc2nc(Cl)nc(Nc3ccccc3)n2)C=C(S(=O)(=O)O)C1N=Nc1ccccc1S(=O)(=O)O,3,2.02208689,O=C1c2c(cc(S(=O)(=O)O)cc2Nc2nc(Cl)nc(Nc3ccccc3)n2)C=C(S(=O)(=O)O)C1N=Nc1ccccc1S(=O)(=O)O
9905,0.344816340065547,0.7542476938136261,0.0,0.2754761056498959,0.4031948450902792,0.0,0.0660856111400025,6.257541731269304e-05,0.3543536831801316,0.3249009626202974,0.056196123866708,1.0,0.5049650571239144,0.3572005578553869,0.219557887247287,0.9495474872078624,0.0,0.6104568497426031,0.0,0.0,0.6007034731633144,0.020597102299143,0.0117248048145647,0.1564757773015831,0.0575264994862477,0.0274503277877142,0.2040106012015574,0.7856576776064688,0.0,Clc1cccc(C2CCCCC2)c1Cl,2,1.6834262519999998,Clc1cccc(C2CCCCC2)c1Cl
11580,0.3447082150620291,0.7124545578296506,0.0,0.2918101992163461,0.3397515581940608,0.0,0.0660641784446102,6.257541731269304e-05,0.3524452902389653,0.2974834236244723,0.0174442522828825,1.0,0.5424957256426494,0.3571054359137066,0.2625599694861144,0.9493241239736476,0.0,0.5988681466529509,0.0,0.0514471734594843,0.5763755032507365,0.0103605389184842,0.0114977735599453,0.0975840129367671,0.0048356959214902,0.0060459814369954,0.2040105684516951,0.7855779957034013,0.0,ClCc1ccc(CCl)cc1,2,2.135971993,ClCc1ccc(CCl)cc1
555,0.591167493017706,0.9411691647146798,0.0392525584433579,0.0309761563376247,0.4499373207618166,0.0326887160952503,0.1359124268084409,0.0623077436169287,0.3418016194078837,0.4098796768726359,0.0205244918101572,1.0,0.760715009232305,0.3636284047744306,0.1662564437027163,0.846467326278095,0.0159353717681372,0.5285408654323418,0.0386235879384349,0.1116187450956113,0.8586369929210862,0.0,0.0628224340670188,0.0234567501211541,,0.0,0.2040017874082976,0.48587485158011,0.2656365456937083,CCN(CC)S(=O)(=O)CCNC(=O)N(CCCl)N=O,1,3.719876575,CCN(CC)S(=O)(=O)CCNC(=O)N(CCCl)N=O
5756,0.5732483708760527,0.9365986419374016,0.0735723193254023,0.259356435121364,0.5830068788126169,0.1212814462484635,0.012135040906433,0.0759057349198682,0.3471689742750174,0.4207574987227533,0.1024303056881833,1.0,0.6045624093699133,0.3564237146095135,0.2159498414349398,0.9458839913609156,0.0820285644074285,0.3762694292589187,0.0667516747184856,0.1837164371171726,0.856137602214306,0.0726965585925839,0.0672304484184788,0.2895463201683624,0.5191533050630507,0.0268729609250677,0.034861862187269,0.4879714647707688,0.0289688501226669,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)=O)CC3OC1CC(N)C(O)C(C)O1,1,3.195904592,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)=O)CC3OC1CC(N)C(O)C(C)O1
9295,0.5741564273848268,0.9376386383582116,0.0221065341752607,0.0148195428084452,0.4077597873849932,0.0466361186992171,0.1437414652092716,0.0511984739882868,0.3488818086916659,0.4659700257251566,9.134120781371808e-05,0.9105640029358252,0.7783844667516234,0.3638381327676265,0.1978639998795742,0.8230083373094498,0.0114741334955393,0.4242771378582782,0.0441946085738402,0.061935490103266,0.8566171692410043,0.0,0.0498315690908101,0.0149057371868254,0.0072535438822354,0.0,0.1749161413476616,0.4879066493551662,0.0860579149662192,COC(=O)N(C)C(=O)CSP(C)(=S)OC,1,3.677574938,COC(=O)N(C)C(=O)CSP(C)(=S)OC
4008,0.5958509296321404,0.7661360956347764,0.0358874878758486,0.3178654695380372,0.4602817042659897,0.0479352866455109,0.0115410308535888,0.0280127984549401,0.347291663261451,0.4815272583434011,0.0199652727488814,1.0,0.6857472337599446,0.3566631792740071,0.2593130680869579,0.9471509486526284,0.0169652964548725,0.4199310711857279,0.0325604784396831,0.0551706017672559,0.8559221291066362,0.0409356629518372,0.0450727726748251,0.1319761767807749,0.1284971402685741,0.0146599624818836,0.034850619769736,0.4879042025659773,0.1402037535928701,CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3,2,1.861160267,CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3
7069,0.6057677696725061,0.7459958628280543,0.021481026940359,0.3351144561886024,0.4124298005817876,0.0235816948864559,0.0109175378166105,0.0325962518976691,0.34902528894701,0.4262654183969365,9.134120781371808e-05,1.0,0.6475142568860818,0.3572429748794329,0.1934751128207452,0.950042552472525,0.0059250464290919,0.4099538368325461,0.0194895925001346,0.0616637058756298,0.8565218929164775,0.0094099417609976,0.0317786728651755,0.0716843065406138,0.0345428495674741,0.0060459814369954,0.0348406380625831,0.4879502657013859,0.2486162994928567,COC(=O)c1ccccc1N=NN(C)C,0,4.202515562,COC(=O)c1ccccc1N=NN(C)C
5690,0.3458047005005089,0.9349696983030252,0.0,0.245746552439161,0.2419520091259402,0.0,0.0663061600590477,0.010387105783961,0.3522354774096075,0.2874763003364456,0.0167021566902916,1.0,0.5999106173045115,0.3624919517843454,0.269695376256413,0.9745096508756772,0.0043012248624508,0.7191043881546072,0.0,0.0,0.5706928192650662,0.0,0.0165062717577107,,,0.0,0.2040224696688942,0.7938549585257328,0.0,CC(Cl)(Cl)CCl,2,2.111686906,CC(Cl)(Cl)CCl
6806,0.5765167835117524,0.7650068596412193,0.025127179872919,0.2809530881520152,0.4679419027350112,0.0118621935246749,0.0098017267185968,0.0216284872176407,0.348901910625123,0.4466441961451232,0.057121095990614,1.0,0.6098498837153592,0.3582316125751228,0.2078856590934928,0.9551735610579328,0.0,0.4738062543371412,0.0227977227420484,0.0806509566098299,0.8558589959442169,0.0328221955932024,0.0328433730587235,0.1686129380102799,0.0806890550555168,0.0235327017382826,0.0348151357360714,0.4879704980336135,0.197250520831019,Cc1cccn2c(=O)c(C(=O)NC3CCCC3)cnc12,1,3.0355418,Cc1cccn2c(=O)c(C(=O)NC3CCCC3)cnc12
2356,0.4394251216750973,0.9377188983117596,0.008008867950672,0.2437359180433768,0.5327391001731855,0.0126340903972739,0.0111498967880692,0.0113950958760366,0.3490921129487824,0.2880892048891847,0.1359769876845793,1.0,0.4112287848288242,0.3573507291241533,0.1363981050898801,0.9505541946334568,0.0,0.590941139007588,0.0072663924857671,0.0,0.7113035962727423,0.0706185412242019,0.005856858620532,0.340530320913507,0.1137587468944,0.0727186811885238,0.0347353797892101,0.4883121230404593,0.0,C=C1CC[C@H](O)C/C1=C\C=C1/CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C,0,4.598417313000001,C=C1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)C=CC(C)C(C)C
9888,0.5749342270842936,0.7458906371458933,0.019659929927354,0.3351523086561241,0.4362456371479464,0.0244962839219488,0.0111520021033488,0.0175412157417782,0.347380745328205,0.4282142886187843,9.134120781371808e-05,1.0,0.5740753193163894,0.3572312328240665,0.2610984644472915,0.950015603842896,0.0059250464290919,0.5374401079206008,0.0178373233239345,0.027187367914746,0.855659346611912,0.0157544502136308,0.0181891242031477,0.1579009000388251,0.0391923478606474,0.0130272794573251,0.0348385826930822,0.4879528700487132,0.0754259556611835,O=C(O)c1ccccc1N=Cc1ccccc1,2,2.653689011,O=C(O)c1ccccc1N=Cc1ccccc1
2569,0.5815923231446172,0.9377404407747996,0.0371464201587521,0.2600293357790492,0.4239358296863451,0.0360116945027766,0.0076820801011494,0.0296965019161522,0.3472663742353928,0.4819386603739661,0.0563790003980231,1.0,0.6749369454557129,0.3602503475951845,0.1659851204268641,0.9650096860357824,0.0115459197154251,0.5127874520437012,0.0337026993049693,0.1107493460827283,0.9952012641296236,0.0144937570657892,0.0430957302919558,0.0340257350747429,0.0048356959214902,0.0136034582332398,0.0349618198179258,0.4852861025242746,0.2290810606435405,CNC(=O)O/N=C1\CCCCC1(C)[N+](=O)[O-],0,3.688,CNC(=O)ON=C1CCCCC1(C)[N+](=O)[O-]
11908,0.5815882326255226,0.749699900854336,0.033492349413092,0.3301068482181117,0.4771555881289869,0.024042987249096,0.0113935527250798,0.0234008097904514,0.3472971748509358,0.428090462300374,9.134120781371808e-05,1.0,0.6555573841202548,0.3569902258175009,0.2761023258294309,0.9488876035968924,0.0048868076169572,0.5202063642611405,0.0303873852840286,0.1017552622828145,0.9952014516172936,0.0197704806794818,0.0376515815050834,0.2297816313586598,0.0936448175713002,0.0122172715355769,0.0349598359354334,0.4852871849186343,0.1824733981090019,O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1,2,2.532671009,O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1
12321,0.4414714043524184,0.9378569754812828,0.0104119242265286,0.0231724938119269,0.3359598030778676,0.02248664393561,0.1391715342412077,0.0187858298740258,0.3514707009987518,0.3700715742847384,0.0307410671113289,0.895549516481965,0.6232315990926365,0.3637467146141453,0.134499690451623,0.8416670130835501,0.0065219749053461,0.5215665597633519,0.0220577935022718,0.0269568595487852,0.8541545788335013,0.0,0.0257989962295032,,,0.0,0.174577094331738,0.4881489978292488,0.0,CCOP(=O)(CC)SCC,0,4.374117234,CCOP(=O)(CC)SCC
3689,0.5818312876224538,0.7461044016460272,0.0341574457134939,0.3318637405903382,0.3873568861293025,0.0243615874488421,0.0109681182785155,0.0100163783928855,0.3468505621622393,0.4511554236821782,0.0103079165089854,1.0,0.7291038321368138,0.3571849699421331,0.2607911864350137,0.9498245215465134,0.0097736152339144,0.5236141071867131,0.030990822722293,0.1039553957653398,0.9953569409331764,0.0128886858791925,0.0360457777277788,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.0349774843948851,0.4852275367866373,0.1935796233364203,Cc1cc([N+](=O)[O-])ccc1[N+](=O)[O-],2,2.473641988,Cc1cc([N+](=O)[O-])ccc1[N+](=O)[O-]
4558,0.44227117842718,0.9363409821802096,0.0104119242265286,0.2504497456421667,0.4086546388729061,0.0235816948864559,0.0663024576252959,0.0182112726604336,0.3490757403746849,0.3918674555206879,0.0481499067648533,1.0,0.6316651843065884,0.3594187323094702,0.203552801809667,0.960103714945924,0.010712061476526,0.4098843319101936,0.0094466694204486,0.0,0.8565178725443829,0.0,0.0290888394682536,0.0493033944773386,0.0140064392381388,0.0,0.2040224577302795,0.4879543355940424,0.0,CCOC(=O)CC(C)(C)C(Cl)C=C(Cl)Cl,2,1.936584547,CCOC(=O)CC(C)(C)C(Cl)C=C(Cl)Cl
10823,0.9956245614604382,0.9376467151824616,0.0140659949721886,0.0311505772838896,0.3525818555516699,0.0440624639030069,0.1357324651687385,0.0124033920325368,0.350413882739762,0.5611281766467885,0.0589715070170204,0.8030987506176325,0.6629091336220873,0.3622396627100099,0.1307321771569172,0.8700546314128342,0.0199652666811558,0.5672061887872302,0.0162856270541118,0.0,0.9948882603209056,0.0,0.0312355044079939,,0.0036267719411177,0.0,0.165085166029368,0.4132904671700891,0.0,CC(C)OP(=O)(F)OC(C)C,0,4.566194643999999,CC(C)OP(=O)(F)OC(C)C
7458,0.4394191481030218,0.2583546176404503,0.008008867950672,0.481595813680787,0.0,0.0126340903972739,7.252042995053998e-05,0.0124118755421647,0.317743662977508,0.2031769310946199,9.134120781371808e-05,1.0,0.4877382663668489,0.3673585885926099,0.0484300341296929,0.999163690977965,0.0,0.7013877837315744,0.0072663924857671,0.0311036371654511,0.7108696443305246,0.0,0.0049839481641874,,,0.0,0.034735255365117,0.4883123471956486,0.0,CO,2,1.279893625,CO
2223,0.441391562763493,0.5232020537449754,0.0067578534808685,0.3368534890976802,0.2654883583347613,0.0118621935246749,0.0088280019434189,0.0064171610508044,0.3417799463513146,0.3198153584192105,0.0292568759261472,1.0,0.4758212299714663,0.3591665940876249,0.1341610678718666,0.95942077206384,0.0,0.5339578693633528,0.0061313553995079,0.0280895348853616,0.854609194830294,0.0,0.0056505834416551,,,0.0,0.03480494199586,0.4880212875651355,0.0,CCC=CCC=O,2,1.798743581,CCC=CCC=O
5440,0.9965241590964348,0.9362296946132566,0.0164255032759951,0.2742068804015022,0.5448294591272445,0.056940649247428,0.01228614244696,0.0380578043109664,0.3524256415896211,0.4673464337946482,0.009205005846731,1.0,0.6028348698058724,0.3563757686736775,0.2252670125334625,0.9457817393934144,0.0116622881914142,0.3813944503802856,0.0149027495914225,0.0816444174380297,0.9966187365395708,0.0197704806794818,0.035924250970161,0.3547667049635892,0.0947899944149648,0.0200085774776548,0.0608763730773,0.4131881933105045,0.0397117547617315,OCCNCCOc1ccc(C(=C(c2ccccc2)C(F)(F)F)c2ccccc2)cc1,2,2.484773542,OCCNCCOc1ccc(C(=C(c2ccccc2)C(F)(F)F)c2ccccc2)cc1
6039,0.3445402138599704,0.4913623220961189,0.0,0.2907705506938499,0.1572283478293697,0.0,0.0660242746602032,0.0060065829364983,0.352017521867157,0.1989660556778347,0.0197823962175663,1.0,0.4834678753255075,0.3625087166470815,0.1243600682593856,0.9755579276981976,0.0,0.7404383411633172,0.0,0.0257235867297421,0.2998320475465529,0.0,0.0055000528951301,,,0.0,0.2040017789014164,0.7941704202810016,0.0,CCCCl,2,1.455611366,CCCCl
2182,0.574045538985472,0.752955185882571,0.0226568221857123,0.2981302216554731,0.5261201789058199,0.058740198971799,0.066027556195117,0.0651207760613882,0.3491376631207323,0.4233800089093497,9.134120781371808e-05,1.0,0.6185123591514721,0.3570091758157677,0.2109999954208821,0.9487357766114812,0.0,0.3780952053784578,0.0205563836856378,0.1565454566985727,0.8557179437856464,0.0310805085333839,0.0452877597865738,0.2451431819750899,0.1073603130652361,0.0205150287606419,0.2040017894244754,0.4879955507413258,0.0492313024858365,COc1cc(C(=O)c2ccc(Cl)cc2)cc(OC)c1OCCN1CCOCC1,2,2.497805801,COc1cc(C(=O)c2ccc(Cl)cc2)cc(OC)c1OCCN1CCOCC1
2255,0.441135389782556,0.7411726871745818,0.0237455214869652,0.0572575647347303,0.485216971949381,0.05814199152081,0.1356889075208834,0.0183986496698057,0.3548432877975512,0.458133610257984,0.0170690110340377,1.0,0.6192133283779706,0.3572537279517999,0.2586550078930424,0.8488070565793074,0.0110929921398446,0.2617672613097671,0.0215441533018444,0.048677497658882,0.9948846398833276,0.0545584562510124,0.0400806663291735,0.2200897209586578,0.052874031517402,0.0252815165454724,0.1745082547121793,0.4881036446130929,0.0,[O-][S+](Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2,2,2.201874859,[O-][S+](Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2
3000,0.4414171400910085,0.7301463332564524,0.0067578534808685,0.2989125595056083,0.3397011527746409,0.0118621935246749,0.0660252516558876,0.0053620662121454,0.3473598246578392,0.3668851567378532,0.0103079165089854,1.0,0.5922119302685604,0.3570536293781598,0.2648013964693743,0.9490643661916256,0.0052035572827264,0.5547190492603735,0.0061313553995079,0.024338748829441,0.8556412695557221,0.0115556796277628,0.0113256073874529,0.0832281087273516,0.0239506741958061,0.0060459814369954,0.2040017825727073,0.4880212106468717,0.0,Cc1cccc(C(=O)Cl)c1,2,1.65263981,Cc1cccc(C(=O)Cl)c1
9424,0.4422760267013068,0.7070338056592664,0.0184207921772006,0.2761127697148983,0.3659879874630507,0.0362157852837298,0.0070546318607394,0.0246165652660999,0.3473118018750824,0.3998263083027566,0.0489479309358998,1.0,0.5048191033865701,0.3608895605910023,0.1143505040082547,0.9678394019109112,0.0059250464290919,0.4944335051187811,0.0167130619062157,0.0289035036829259,0.8556652667897487,0.0,0.0178116220401572,0.0571513795302558,0.0029014175528941,0.0,0.0348404857722491,0.4879386220878583,0.0,CCC(CC)COCCC(=O)O,2,1.669439031,CCC(CC)COCCC(=O)O
6985,0.4403883897874094,0.9378580842332976,0.00730814149132,0.0157233575188077,0.3533619471592325,0.0223844605761725,0.1437060693541823,0.0192356453485192,0.3516160989151147,0.3735399027759603,0.0307410671113289,0.9099227077009951,0.6609363568909277,0.3637467137513226,0.1582101754107469,0.8235003875935075,0.0056513233957859,0.5301372323435037,0.0307681255724573,0.0,0.8535561150109131,0.0,0.0323803803864176,,,0.0,0.1749161467338627,0.4882731360030449,0.0,CCOP(=S)(OCC)SCC,1,3.4279159710000005,CCOP(=S)(OCC)SCC
3342,0.4410060800817466,0.935640995435757,0.0109622122369801,0.0599321661676503,0.3448843396748233,0.0335766908642588,0.1355708720939353,0.020098969839341,0.3527327874993623,0.3558244567206892,0.0197823962175663,1.0,0.6294351270887474,0.3604899504588095,0.1652722249309281,0.8720962976928673,0.0085386108424209,0.5394555235148655,0.0148273199116395,0.0236892679203112,0.8539660235052876,0.040376204551371,0.0276023282698526,,,0.0365019088063243,0.1650565625386492,0.4882697777399365,0.0,CCC12COP(OC1)OC2,0,4.286088028,CCC12COP(OC1)OC2
5790,0.6090210585663012,0.7396849314551598,0.0253013717611195,0.1184525105940661,0.4723157366269044,0.0118621935246749,0.1356451921105146,0.0499535887021124,0.349143634204313,0.3348417512842743,0.0931533047855151,1.0,0.619043505746414,0.3607877154416545,0.1546007058876308,0.8493945634434464,0.0,0.4964239268239266,0.0320432463497422,0.1391520303253688,0.8556518819431933,0.0176865462444915,0.0466856453380336,0.1053024746403477,0.0105601190229257,0.0318989059324958,0.1745016988841612,0.4880206363411702,0.3055923027179036,CCN(C(=O)CCCSc1nnnn1C)C1CCCCC1,1,2.794425303,CCN(C(=O)CCCSc1nnnn1C)C1CCCCC1
8854,0.5740823536585664,0.7051363929333019,0.0152378313109919,0.3156494118791014,0.3198848875664945,0.011719501361781,0.0038221518032238,0.0448374025156734,0.3527104769359503,0.2651126894572236,9.134120781371808e-05,1.0,0.5629929511827954,0.3637993582041484,0.1033670546661744,0.9823936639172004,0.0,0.4960994705460915,0.0138251827373789,0.1145268778211588,0.8532391538248265,0.0063445084526332,0.0195297559820968,,,0.0099345612458998,0.0347525436027924,0.4882403586466214,0.270044321232459,NCCN1CCOCC1,2,1.6374597080000002,NCCN1CCOCC1
8423,0.5740553666855244,0.9378593329741228,0.0153486806943922,0.0157234971545744,0.4718802681554723,0.0342466541008474,0.1437063091937648,0.0263491884512524,0.3490976789677095,0.3777895481014271,0.0292568759261472,0.8894831442141337,0.7531193196776101,0.357448361772835,0.220139862290658,0.8235010747263923,0.0056513233957859,0.5197104189971911,0.0380632531743323,0.090296809216264,0.8556768293812332,0.0115556796277628,0.0512000054628928,0.109122194178415,0.0239506741958061,0.0060459814369954,0.2040017930684508,0.4880009420333369,0.0661983740621352,CCCC(=O)N(CSP(=S)(OC)OC)c1ccccc1Cl,0,3.974617959,CCCC(=O)N(CSP(=S)(OC)OC)c1ccccc1Cl
9999,0.5765022272106941,0.9367481289567738,0.0429620538807181,0.1156503935334276,0.5620801023285219,0.0476618015567111,0.1358724756076691,0.0761912305527357,0.3488821614565686,0.4958138235007489,0.1136637523676583,1.0,0.7262639016962431,0.3612026140448905,0.2050230295462919,0.8477538704836315,0.0120961246183141,0.5305821374723521,0.0844165873457732,0.1145268778211588,0.8572122731117989,0.0767278449115026,0.0988495147084619,,0.0613069276241044,0.2362453164115272,0.1745409367367533,0.4875996969085774,0.2174898299856051,CC(C)N=C1SC(=NOC(=O)N(C)SN(C)C(=O)ON=C2SC(=NC(C)C)SC2(C)C)C(C)(C)S1,1,3.710984803,CC(C)N=C1SC(=NOC(=O)N(C)SN(C)C(=O)ON=C2SC(=NC(C)C)SC2(C)C)C(C)(C)S1
7895,0.4438662068134502,0.7651317686006247,0.0687780834933391,0.2607220567899571,0.5773720496720903,0.1323717429005395,0.0106102731132922,0.0704019521827123,0.3488541067001126,0.4566454297811485,0.122131483386672,1.0,0.5755443886481625,0.3579688468396196,0.2047132620096596,0.9534626269082328,0.0711399083614913,0.4194137498720816,0.062401896517663,0.1049410268256239,0.8580867601851572,0.0830307695838869,0.0674054140434993,0.3787840395415852,0.4597203865184414,0.0293816455749009,0.0349235785566369,0.4877936016955464,0.0,CCCCCCC(O)C1C2=C(CC(C(O)C3CC=CC(=O)O3)CC3=C(C(=O)OC3=O)C1O)C(=O)OC2=O,1,3.113,CCCCCCC(O)C1C2=C(CC(C(O)C3CC=CC(=O)O3)CC3=C(C(=O)OC3=O)C1O)C(=O)OC2=O
2977,0.346096603579884,0.9376542398539026,0.0,0.2453613600401361,0.3599949460183251,0.0,0.0663757346447848,0.0044430982647753,0.3539585389942351,0.385018183392401,0.0064855813891199,1.0,0.3873564029143604,0.3589096630838706,0.6169293739041337,0.9572770402400094,0.0043012248624508,0.670872739914226,0.0,0.0,0.609786662434928,0.0732600732600732,0.0344612620596003,,0.0615483608011545,0.0462746153000659,0.2040473253057336,0.7882047578947695,0.0,ClC1=C(Cl)C(Cl)(Cl)C(Cl)=C1Cl,2,2.45670848,ClC1=C(Cl)C(Cl)(Cl)C(Cl)=C1Cl
7773,0.4426556873206959,0.9425759356901128,0.0411963815594132,0.2401462007420224,0.5131908188133444,0.0733461596029526,0.0105184657768732,0.0451119199600026,0.3472156196354781,0.4143207344352537,0.0737424410649068,1.0,0.5533310872185809,0.3585319118834243,0.2004213775831582,0.956274017061333,0.0515255862530616,0.4192461380727067,0.0373772022772579,0.0517788028056728,0.8566747319608254,0.1992144145452418,0.0361027727630634,0.1791828897952745,0.1106657787846691,0.1250306509104427,0.0348628811674087,0.4878636049068316,0.0,C=C1C[C@]23C[C@@]1(O)CCC2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)C2[C@@H]3C(=O)O,3,1.74,C=C1CC23CC1(O)CCC2C12C=CC(O)C(C)(C(=O)O1)C2C3C(=O)O
1814,0.4422890895429463,0.7070128118470742,0.0184207921772006,0.2809382249760573,0.3660763747327721,0.0362157852837298,0.0067075412154458,0.0241081754330358,0.3473161728489742,0.3915112759363554,0.0674293429467405,1.0,0.5048191033865701,0.3612452912172207,0.1143505040082547,0.96953466473875,0.0,0.4100884831944686,0.0167130619062157,0.0583792032532485,0.8565174045426261,0.0,0.0178537684796927,0.0493093085057984,0.0036267719411177,0.0,0.034840883870954,0.4879419966760214,0.0,CCCCC(O)CCOC(C)=O,3,1.319461387,CCCCC(O)CCOC(C)=O
2674,0.4395822405446674,0.7042381324619791,0.016017735901344,0.2798613147576297,0.2677615743295913,0.0252681807945478,0.0067466080399302,0.0237443960008886,0.3524214299408408,0.2505445051146444,0.0197823962175663,1.0,0.4939009570035041,0.3611418437574342,0.0904417643839736,0.9690418002836856,0.0,0.6939650298976495,0.0145327849715342,0.0578070073658518,0.7111671239735081,0.0,0.0112468027600284,0.0307370380080616,,0.0,0.0347444972096164,0.4882608543868327,0.0,CC(CO)CCO,3,1.280462462,CC(CO)CCO
63,0.5740619193404626,0.9378593645709028,0.0184524634296007,0.0145626457469394,0.4569323906385718,0.0349166173374361,0.1437324559646345,0.0363157082077425,0.3489242325067523,0.3972424720776986,0.0103079165089854,0.9095225286415828,0.7485167454378985,0.357066215315842,0.2512290477599232,0.8231204250814749,0.0054260711863822,0.5170517029098811,0.0408792945528995,0.0580604967142364,0.8558688363429284,0.0549442366136861,0.0451596588085244,0.114405388191972,0.0615483608011545,0.022339848892235,0.1749161063412762,0.4879716171930638,0.0728852356827151,CCP(=S)(OC)SCN1C(=O)c2ccccc2C1=O,0,4.64754275,CCP(=S)(OC)SCN1C(=O)c2ccccc2C1=O
9335,0.9965233052517972,0.9361513734821832,0.0195292860112037,0.2754055998933657,0.4652115065526958,0.0570833414103219,0.0111588016892288,0.0112589689847476,0.3472962043366841,0.4649142704649933,0.009205005846731,1.0,0.7005141988384174,0.3572230193561927,0.2708353837606156,0.9499917853319696,0.0175777531536891,0.5865766676330243,0.0177187909699897,0.024880933399369,0.9966174161682064,0.0182532148832433,0.0351154155270236,0.1728570212230493,0.056942298091203,0.012091962873991,0.0608763287446497,0.413188417686755,0.0647613912401314,O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1,1,3.052866933,O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1
5508,0.5740640485180653,0.7617419088292937,0.0147983926839406,0.2981343516214514,0.4507052233479397,0.0237243870493498,0.0660273696366894,0.0120055346543455,0.3489238177420172,0.3930074646001447,0.0379892600421372,1.0,0.6349775974714411,0.3574484009823123,0.2608597640024336,0.9509297438620866,0.0,0.5390680293549359,0.0134264830013828,0.0707347577287222,0.8558495257935071,0.0657863994994374,0.0252475587618497,0.208584997578423,0.0880956398061558,0.0362621284414472,0.20400178539857,0.4879716162170316,0.0778984688044137,O=C1C2=C(CCCC2)C(=O)N1c1ccc(Cl)cc1,3,1.417773571,O=C1C2=C(CCCC2)C(=O)N1c1ccc(Cl)cc1
2541,0.6057667840250771,0.7122210607099093,0.0110691027138304,0.3540915091689632,0.371413791999727,0.0,0.0109567631102814,0.0193747825076058,0.3529466513999671,0.3183861715254164,0.0103079165089854,1.0,0.5409805659698111,0.3572097598015902,0.1707010477021986,0.9499028108830868,0.0,0.5182701456363791,0.010042923079686,0.0616637058756298,0.7428538803153909,0.0125062767852494,0.0197500915549917,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.0193486478141629,0.5239096125764272,0.3097990003912542,Cc1ccc(/N=N/N(C)C)cc1,1,2.616,Cc1ccc(N=NN(C)C)cc1
11767,0.5955336378955798,0.7133434849707708,0.0264890437261228,0.1158345449702136,0.4137939304106151,0.0118621935246749,0.1357576398546601,0.0158506179964029,0.3491636461697672,0.3997417229511397,9.134120781371808e-05,1.0,0.7372221126410158,0.3574515822840717,0.2761960749127777,0.8480421244815871,0.0,0.5843285608450468,0.0341768287207485,0.0753327609090929,0.8556468417632501,0.0115247779118753,0.0391038126688492,0.074310213701755,0.017271424783737,0.0146765760717791,0.174513629104682,0.4880204160092569,0.3335329413086934,O=C(Nc1ccccc1)Nc1cnns1,2,1.692719365,O=C(Nc1ccccc1)Nc1cnns1
7697,0.4425485352740022,0.938716411380902,0.0330370751598408,0.2541153474064478,0.4614482082630265,0.0830937907308539,0.006617205459194,0.0539993043195906,0.3472990820806597,0.4769724868678749,0.093596594007097,1.0,0.5794696943858353,0.3613806067861379,0.1702347462153794,0.9699615952516646,0.0413337831847034,0.5095734987681215,0.0299743179899786,0.0,0.8559886040290567,0.1128549580331325,0.0452489269553377,0.0233287394257254,0.0479013483916122,0.0433187391566746,0.0348606150084568,0.4878994714188432,0.0,CC1(C)OC[C@@H]2O[C@@]3(C(=O)O)OC(C)(C)O[C@H]3[C@@H]2O1,3,1.182904218,CC1(C)OCC2OC3(C(=O)O)OC(C)(C)OC3C2O1
11870,0.575609377081949,0.9377312063515174,0.0399374492765098,0.2564980217882653,0.4834872158965817,0.0480779788084048,0.0101200602564561,0.0409542233235932,0.3472344999516107,0.4320362230993769,0.0486632600608939,1.0,0.6424134830036379,0.3579637502817623,0.1948444272580673,0.9537201659623004,0.01142290383536,0.4935241264856845,0.0362349814119717,0.0582133224839838,0.8558525708385123,0.051715574234725,0.0438485052692877,0.0903651018063679,0.1075463999441725,0.0191772829707475,0.0348459061808983,0.4879089106433775,0.1740805404863996,COCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)O)c1,3,1.609713904,COCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)O)c1
1178,0.4422958956131984,0.712707055229126,0.0140659949721886,0.2844130973855364,0.4429303193081482,0.0353011962482369,0.0111739146629038,0.0199628429480521,0.3490982018324076,0.4139290716268826,0.029998971518738,1.0,0.5088891045850481,0.3570689993846124,0.1725764785007997,0.9491458345325606,0.0,0.3750805868948274,0.0127619834413893,0.0265811120099755,0.8565376967064422,0.0103605389184842,0.018695871130639,0.1372302863183373,0.0175040894346916,0.0060459814369954,0.0348414066199274,0.4879386501909956,0.0,COc1ccc(C=CC(=O)OCCC(C)C)cc1,3,1.406055127,COc1ccc(C=CC(=O)OCCC(C)C)cc1
2206,0.4415030357399878,0.7371041108298328,0.0184207921772006,0.2958168812711508,0.4330023284237084,0.0362157852837298,0.0109540600421481,0.0241081754330358,0.3491305422662627,0.406525852336663,0.0574873158318387,1.0,0.5082026867220246,0.3572405329602565,0.1618726925989405,0.9499849603623122,0.006243389911178,0.5289877010893884,0.0167130619062157,0.024338748829441,0.8556639122281213,0.0051802694592421,0.0183020305424868,0.1118508772268559,0.0345428495674741,0.0069812980203296,0.0348117814291553,0.4879962207233205,0.0,CCCCCCOC(O)C(=O)c1ccccc1,3,1.143035017,CCCCCCOC(O)C(=O)c1ccccc1
5228,0.5761426210494955,0.7268048196132157,0.0154872424236425,0.2980747783492511,0.3859468873403564,0.0,0.066027239035269,0.0252890177748546,0.3490465477719707,0.3282985557993177,9.134120781371808e-05,1.0,0.6202602124181179,0.3574488117536766,0.2026748154615446,0.9509301685407122,0.0,0.4959181377409933,0.0140514717767281,0.1085174399488205,0.7127847081189379,0.0125062767852494,0.0248366277327918,0.0745476722007912,0.017271424783737,0.0060459814369954,0.2040017834079925,0.535239135803425,0.2749571664234279,CN(C)C(=N)Nc1cccc(Cl)c1,1,2.597,CN(C)C(=N)Nc1cccc(Cl)c1
13116,0.4394221570762573,0.715618511032874,0.008008867950672,0.3044408525130599,0.4111070059521428,0.0126340903972739,0.011257117287783,0.0119034857091006,0.3524352320065855,0.2976317987531898,0.0482058353433089,1.0,0.4429398271853096,0.3570213475859558,0.1545179776172712,0.9489435627976462,0.0,0.5980901495011255,0.0072663924857671,0.0,0.711016844556761,0.0063445084526332,0.0057635129021436,0.1185098795445041,0.0072535438822354,0.0069812980203296,0.0347353170209338,0.4883122384218914,0.0,CCCCC/C(=C/c1ccccc1)CO,2,1.7080000000000002,CCCCCC(=Cc1ccccc1)CO
5328,0.4401663773825315,0.7126645812245733,0.00730814149132,0.2699874232304592,0.4111959302921659,0.023439002723562,0.1358647008884729,0.0190341654774781,0.3491240393556482,0.3458713144743971,0.0103079165089854,1.0,0.5718786155655258,0.3570701149486594,0.2125990842185065,0.8452626269609881,0.0,0.3750710368163938,0.0181570014906341,0.0,0.853757467504729,0.0103605389184842,0.018456549524704,0.1176549097924945,0.011514283189158,0.0060459814369954,0.1745121568633652,0.4881801427834114,0.0,CCOC(=S)/C=C/c1ccc(OC)cc1,2,2.378,CCOC(=S)C=Cc1ccc(OC)cc1
11666,0.5736018838826291,0.7415489902718523,0.004762564579663,0.3103029763033237,0.4175750386681162,0.0,0.0112759758755529,6.257541731269304e-05,0.6254036872521314,0.3142756924146592,0.0190403006249754,1.0,0.462014138965208,0.3571690820809487,0.2301888684476089,0.94966792894152,0.0,0.588239868550464,0.0043210430847147,0.0497618667987381,0.6003836204459468,0.0241745908097964,0.0069331980706468,0.2004256653929012,0.0447712474836367,0.012091962873991,0.0174600239840099,0.5356918464345772,0.0870030531583264,c1ccc2c(c1)CCc1ccccc1N2,3,1.415563142,c1ccc2c(c1)CCc1ccccc1N2
11693,0.5756386223198626,0.7291738450957976,0.014184762168689,0.2979754521411478,0.4997989878532813,0.0126340903972739,0.0074498980711376,0.0426038609252951,0.3524255218563487,0.2851375997471542,0.1618995918462795,1.0,0.458389442502279,0.3608979582534573,0.1045026520393269,0.9679113298709122,0.0,0.4787330089559642,0.0128697401267936,0.085352973795941,0.7179371663470269,0.0155408083777263,0.0197469819487763,0.0475195747163472,,0.015390556102899,0.0347353462091206,0.4883120623283143,0.105640801869,CCCCCCCCCCCCCCCCCC1=NCCN1CCO,2,1.967507333,CCCCCCCCCCCCCCCCCC1=NCCN1CCO
3019,0.4397622920880715,0.9378626489788486,0.00365407074566,0.0145734986377067,0.3996728576977585,0.0111922302880862,0.1437324464580961,0.0129703562241715,0.3514814389437743,0.3144879996409614,0.0277482026646801,0.9235162702054068,0.6323449993771432,0.3574733711616208,0.2102534683924009,0.8231147227646619,0.0054260711863822,0.521520058972075,0.0274528115515166,0.0772769142499285,0.8531458889886928,0.0063445084526332,0.0263504541742975,0.0444267590521937,,0.0069812980203296,0.1749161012285754,0.4882764369648393,0.0,CCOP(=S)(CC)Sc1ccccc1,0,4.320568732,CCOP(=S)(CC)Sc1ccccc1
6289,0.4422699594077799,0.7109965157044028,0.0104119242265286,0.343222252042378,0.3981419379414462,0.0235816948864559,0.0111635267247041,0.0127756549743119,0.3417753277257441,0.4141139554497083,9.134120781371808e-05,1.0,0.512167990599307,0.3570778113351262,0.2191811315916402,0.9492159063254852,0.0,0.4186369217708723,0.0094466694204486,0.0265811120099755,0.8565200361322092,0.0063445084526332,0.0123233789665576,0.0911322042974847,0.0048356959214902,0.0069812980203296,0.0348392802365083,0.4879543389473164,0.0,C=CCOC(=O)C=Cc1ccccc1,2,2.092836025,C=CCOC(=O)C=Cc1ccccc1
9000,0.4413997085231602,0.9379506475777504,0.0067578534808685,0.2514952917307161,0.4581923334534239,0.0118621935246749,0.0118873430843525,0.0059087712177403,0.3472656873979785,0.3296698686071942,0.097062425071395,1.0,0.4317970950401121,0.3565184224440993,0.1517704579728548,0.9464679287058732,0.0,0.5255597526304678,0.0061313553995079,0.024338748829441,0.855642095593197,0.03177161343811,0.0056796740693889,0.110086526023928,0.0894159678076787,0.0100880746458633,0.0348050721729286,0.4880211187282695,0.0,CC(=O)c1cc2c(cc1C)C(C)(C)C(C)CC2(C)C,2,2.443351232,CC(=O)c1cc2c(cc1C)C(C)(C)C(C)CC2(C)C
3706,0.4422699124889473,0.710081276697682,0.0104119242265286,0.2787323437569311,0.4063198670395502,0.0235816948864559,0.0095579984123648,0.0127756549743119,0.3490011067078191,0.3894055181324091,0.0788555612468242,1.0,0.4594845966091582,0.3585159024123319,0.1169609309652168,0.956255212803765,0.0,0.4102482185696589,0.0094466694204486,0.0280895348853616,0.8565177983283272,0.0,0.0122456028020321,0.0825697972302935,0.0086357123918685,0.0,0.0348392825837634,0.4879543238578866,0.0,CCC(=O)OCCC(C)CCC=C(C)C,3,1.451956232,CCC(=O)OCCC(C)CCC=C(C)C
2943,0.5815758369903652,0.9378605407739192,0.024386864348067,0.0157231338081696,0.453424210318373,0.0345652543005936,0.1437062326199706,0.0183970731864513,0.3472967189473958,0.420840720432594,0.0290133267232692,0.8948162902369483,0.7512098491142548,0.3572554643392405,0.2208061127300352,0.8235003864479263,0.0105381310127431,0.5242558196921632,0.0462635369336038,0.0782451016980705,0.9952012488035388,0.0094099417609976,0.0509618003909187,0.0792745086042454,0.0048356959214902,0.0060459814369954,0.1749161554583702,0.4852863747257557,0.0663467355974645,CCOP(=S)(OCC)SCc1ccc([N+](=O)[O-])cc1,1,3.506991819,CCOP(=S)(OCC)SCc1ccc([N+](=O)[O-])cc1
10406,0.4428646406843106,0.958644815895144,0.0423484233654664,0.2372635811475381,0.5685329208305223,0.0835218672195356,0.010466763088528,0.0474968669247624,0.3488372057246159,0.4086478239286533,0.1529742085102383,1.0,0.5197165046434452,0.3579691529682164,0.1635887927613303,0.9535263418485976,0.0354010616744528,0.4196156650508942,0.0384224421256801,0.1079578725763962,0.8570920959667003,0.0954387587243982,0.0426195781245113,0.3381229071057821,0.1273851611604963,0.0756240031942998,0.0348750842328024,0.487863527463059,0.0,CCCC(=O)O[C@]1(C(=O)COC(=O)CC)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,3,1.979702167,CCCC(=O)OC1(C(=O)COC(=O)CC)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C
6115,0.5761595389580203,0.7396508176604375,0.0070547714721193,0.3280693737051555,0.3895006950833126,0.0,0.0109027584580113,0.0097176174564247,0.3548297157450955,0.317505978123164,0.0199652727488814,1.0,0.5147413736943673,0.3572733789920457,0.2085701246130645,0.9501842837971374,0.0,0.4662357258070881,0.0064007471130187,0.0828510900923551,0.718604467158062,0.017900188080396,0.013874405695443,0.0817334990033968,0.0048356959214902,0.0193666611123572,0.0177035096031674,0.5351793849623113,0.200892249584049,Cc1nccn1Cc1ccccc1,2,2.2361113230000003,Cc1nccn1Cc1ccccc1
6318,0.5956445024922801,0.7150573324371515,0.0260179338466715,0.3643508912764529,0.2987411711330998,0.0,0.0087045776459601,0.0103709377474063,0.3487474458997296,0.4396083355829464,9.134120781371808e-05,1.0,0.7475267506214778,0.3591743676663647,0.2460275617112469,0.959355030376755,0.0,0.5384871586351909,0.0236058978825811,0.0530777646239325,0.8558382795477847,0.0146520146520146,0.0246887240247431,0.0365114503477506,0.0048356959214902,0.0045344860777466,0.0348151557284528,0.4879694506880579,0.3076544512811529,O=c1ccc(=O)[nH][nH]1,2,1.4612874130000002,O=c1ccc(=O)[nH][nH]1
8707,0.4394219781607202,0.5126102432777891,0.008008867950672,0.2986180557167427,0.3929200193696393,0.0126340903972739,0.0071838028342346,0.0119034857091006,0.3524254231372613,0.2286981017800914,0.1145271933033751,1.0,0.4060649659617106,0.3609689750189641,0.0881495129998979,0.9682511899493974,0.0,0.6975904268959126,0.0072663924857671,0.0289035036829259,0.7110141016547271,0.0,0.0056719198026023,,,0.0,0.0347353132189613,0.4883122466080206,0.0,CCCCCCCCCCCCCO,2,1.626504045,CCCCCCCCCCCCCO
11965,0.9965237527249744,0.9361526830418092,0.024386864348067,0.275393045386361,0.4974003857110801,0.0682068539363562,0.0660274298329242,0.0117182750457752,0.3472621176174652,0.474393818088343,0.0194215811479027,1.0,0.7806225842895476,0.357258706062118,0.2797106969940924,0.9499303581532468,0.0165395143415544,0.3890014104094867,0.0221260394030279,0.0530777646239325,0.996667548481703,0.0251150197783992,0.0543127437386774,0.1852694733600005,0.0681847567205208,0.0104719470304945,0.204001788314212,0.4131881878030888,0.0527545790923663,CCOc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-],3,1.683290847,CCOc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
405,0.996523422300832,0.936152465375411,0.0284328668421781,0.2758477993976964,0.4487526131662313,0.0447678512127941,0.0660854868969055,0.015115935560684,0.3472692901101307,0.5046994234535176,0.009205005846731,1.0,0.9143668811212624,0.3573355435479398,0.3915148027621238,0.9504322808543708,0.032904941333622,0.525804863786751,0.025796950485803,0.0,0.9966660826313836,0.0465858899576419,0.0604066577049826,0.042623743686067,0.1100425340609896,0.0135230294167005,0.2040106057460542,0.413188392451594,0.2133015886520415,O=[N+]([O-])c1c(Cl)c(Cl)cc2[nH]c(C(F)(F)F)nc12,1,3.518113157,O=[N+]([O-])c1c(Cl)c(Cl)cc2[nH]c(C(F)(F)F)nc12
986,0.5736089649187066,0.713604823203858,0.0219323422870603,0.3269786571464171,0.4114438613990793,0.0354438884111308,0.0106940193428206,0.0190674388099969,0.3472774577213222,0.3640956970535804,0.0197823962175663,1.0,0.6080663007311323,0.3574387962203887,0.2003992592949551,0.9509909643891942,0.0,0.3751160421857308,0.0198990679046712,0.024880933399369,0.8558425960398689,0.0103605389184842,0.0244023024472626,0.1079727623779402,0.0252452654658065,0.0060459814369954,0.0348179509174526,0.4879712936145852,0.0838610338570724,COc1ccc(NC(=O)CC(C)=O)cc1,2,2.049983636,COc1ccc(NC(=O)CC(C)=O)cc1
6514,0.440179863025848,0.7724894673197993,0.00730814149132,0.2857184079502629,0.4854204545242139,0.023439002723562,0.0663382851698278,6.257541731269304e-05,0.3542513268417114,0.4393050866426702,9.134120781371808e-05,1.0,0.5152304521268286,0.3574133411843306,0.5755490695509746,0.9501250646341116,0.0,0.4191914659176506,0.0066306280418814,0.0,0.8542460021782506,0.0465365201135822,0.0607970902100128,,0.3443849754747478,0.0090689721554932,0.2040633617898923,0.4881858677390134,0.0,Clc1c(Cl)c(Cl)c2c(c1Cl)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1O2,0,5.6625255160000005,Clc1c(Cl)c(Cl)c2c(c1Cl)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1O2
10937,0.4423931832970615,0.9378632571586988,0.0208238484530572,0.0188596543697686,0.4545534828730533,0.0460683388220659,0.1406058494007157,0.0262867064309704,0.3491066332197035,0.4221438879513875,0.0180546558295065,0.8651682193312138,0.6885572729107572,0.3572489547833165,0.2172782231394024,0.8360808827205685,0.0168658170484486,0.4114264770093091,0.0405919433918212,0.0311036371654511,0.8565594868805791,0.0051802694592421,0.044445354264258,0.089304626580716,0.0345428495674741,0.0069812980203296,0.1746645600931001,0.4879157381449833,0.0,CCOC(=O)C(SP(=O)(OC)SC)c1ccccc1,1,3.107714544,CCOC(=O)C(SP(=O)(OC)SC)c1ccccc1
4117,0.4426976003597827,0.7082284965625282,0.0281319899443773,0.299830326511362,0.4746703678932172,0.0706023924964739,0.0069992948165547,0.0532207067601438,0.3488704699285824,0.3938980270883087,0.0758871788764607,1.0,0.5223724859730539,0.3610693129281184,0.1264754223473169,0.9686938441250004,0.0,0.4124927776371311,0.0255239668827786,0.1183863441016256,0.8568888342114925,0.0,0.0370685267429857,0.0734076843221299,0.0016118986404967,0.0,0.0348652368466085,0.4878635256584969,0.0,COCCOC(=O)CCCCCCCCC(=O)OCCOC,2,1.80663031,COCCOC(=O)CCCCCCCCC(=O)OCCOC
11191,0.5751554107824071,0.7411585481685617,0.0257051802292206,0.1126881862546978,0.3614837019612162,0.0,0.1358733465180152,0.0112084112549104,0.3545092484219329,0.3301719487019119,0.0374300409808614,1.0,0.6314166640446975,0.3599668565618083,0.1893442571199736,0.8450713976850671,0.0,0.5690297426132869,0.0334656345970797,0.0477679202121956,0.7166975815216514,0.0383171819804594,0.0251653414585484,0.0832281087273516,0.0406773778846502,0.0407851464259016,0.1745125482856308,0.535374871004814,0.3157947548351402,Nc1nc2c(s1)CC(N)CC2,2,2.280123409,Nc1nc2c(s1)CC(N)CC2
11703,0.4430991904934203,0.7094642546239187,0.0140659949721886,0.282823361359658,0.3004116429590775,0.0353011962482369,0.0059337190653213,0.0191341488978195,0.3491413207772969,0.5416686726988138,0.0287893285198262,1.0,0.5756459485876599,0.3618830214991577,0.161099392808953,0.972606767294214,0.0061097272435814,0.4428702191233825,0.0127619834413893,0.0,0.8574027987885495,0.0146520146520146,0.0188982139992421,0.0329918196889288,0.0072535438822354,0.0082589642337449,0.0348720993992587,0.487896550641509,0.0,CCC1COC(=O)O1,3,1.189830803,CCC1COC(=O)O1
4258,0.5815758434500331,0.9378625236525646,0.0311447178289356,0.0293741268127071,0.4234196637640808,0.0458596679481173,0.1357855902654778,0.018455647545022,0.3473038132012618,0.4581812207269566,0.0103079165089854,0.8576689900213632,0.716006135556483,0.3574391950480838,0.2124368926672182,0.8682956820497335,0.0124262518704455,0.4460673262907217,0.0317810384152583,0.0841814017893836,0.99520130508517,0.0094099417609976,0.0440289928698162,0.0732731466857112,0.0048356959214902,0.0060459814369954,0.1650809674593132,0.4852852391113051,0.0787691271371276,CCP(=O)(OC)Oc1ccc([N+](=O)[O-])cc1,0,5.213377839,CCP(=O)(OC)Oc1ccc([N+](=O)[O-])cc1
11313,0.4422698375803791,0.7109593513271775,0.0104119242265286,0.2851343627520407,0.3980789498841844,0.0235816948864559,0.0109056264549677,0.0060968568336358,0.3491220661720718,0.3911763748076062,0.0397479994135888,1.0,0.4960293228111505,0.3572750634130853,0.1710030954837681,0.950181133282132,0.0,0.4156302596084513,0.0094466694204486,0.0280895348853616,0.8565180979411579,0.0063445084526332,0.0124306870982612,0.0894289432179425,0.0140064392381388,0.0069812980203296,0.0348392788642528,0.487954339402525,0.0,CC(C)CC(=O)OCc1ccccc1,3,1.487934921,CC(C)CC(=O)OCc1ccccc1
5583,0.5736915515408072,0.7407091141670719,0.0255864130327203,0.289927260155201,0.4808205963500518,0.0471633897729119,0.0109705219394302,0.0258715207687617,0.3488674672971729,0.4077648698531726,0.0504321221210816,1.0,0.5595048250491095,0.3572280096166468,0.161864024162674,0.9498882835778176,0.0,0.444321106644823,0.0232143819256119,0.0,0.8569553534494389,0.0126890169052664,0.0311886741412331,0.1349003766367947,0.097707138212923,0.0052359735152472,0.034858100418458,0.487862941283876,0.0530031168973165,CNCCc1ccc(OC(=O)C(C)C)c(OC(=O)C(C)C)c1,2,2.021415413,CNCCc1ccc(OC(=O)C(C)C)c(OC(=O)C(C)C)c1
8293,0.4433185634310732,0.9401117554135408,0.0746333062808052,0.2448293161532335,0.6739474407836481,0.190398481057869,0.0090152817409497,0.1596096880172111,0.3471351324548076,0.4150537067297899,0.3470399078195622,1.0,0.5239815964491257,0.3601017251442497,0.1389468396600295,0.9638336187854872,0.0765029834383533,0.4898365797799883,0.0677143011080978,0.3122407589292353,0.8562765614609689,0.1686668745463972,0.1028199579684756,0.3484213502682066,0.393359965470879,0.0873789977867561,0.0349212867812936,0.4878875915598705,0.0,COC1CCC(OC2(C)C(CC3CC(OC)C(C)C4(O3)OC(C)(C3CCC(C5CCC(C6OC(C)(O)C(C)CC6C)O5)O3)C(OC)C4C)OC(O)(C(C)C(=O)O)C(C)C2OC)OC1C,0,4.961500826,COC1CCC(OC2(C)C(CC3CC(OC)C(C)C4(O3)OC(C)(C3CCC(C5CCC(C6OC(C)(O)C(C)CC6C)O5)O3)C(OC)C4C)OC(O)(C(C)C(=O)O)C(C)C2OC)OC1C
8960,0.4426039566103634,0.7087302368882954,0.0208238484530572,0.2988612632955081,0.5420537792950402,0.0471633897729119,0.0086673779298486,0.0254887345313112,0.3488618910454464,0.433750701881155,0.2100140859817748,1.0,0.4542859076838868,0.3593532968099706,0.115375823478054,0.9601410770257484,0.0118500928581839,0.4131507815538546,0.0188933388408972,0.053162224019951,0.8568365069452598,0.0,0.0248954575202107,0.0934450620279526,0.0048356959214902,0.0,0.0348578895736617,0.4878635227125468,0.0,CCCCCCCCCCCCOC(=O)C=CC(=O)OCCCCCCCCCCCC,2,2.111761637,CCCCCCCCCCCCOC(=O)C=CC(=O)OCCCCCCCCCCCC
12305,0.5736154740791559,0.7371999616133242,0.0182782715414002,0.2289926421303584,0.4036973810040857,0.0237243870493498,0.20917951568324,0.0120055346543455,0.3489148447847511,0.3725053777435096,0.0182982050323845,1.0,0.6888211596946366,0.3572105011416602,0.2869484230350173,0.9495375180151918,0.0,0.5505755127187101,0.0165837538837305,0.0476565962757323,0.8558247671249436,0.0366900599449397,0.0241548994950029,0.1360495161108831,0.0654095241471157,0.0206685421606054,0.5908965424409998,0.4879716182533297,0.0884940377570662,O=C1CC(c2cccc(Br)c2)C(=O)N1,2,2.16193756,O=C1CC(c2cccc(Br)c2)C(=O)N1
9249,0.5760808754805844,0.7516771783510792,0.0297353470971317,0.1184742281310804,0.473885941736163,0.0244962839219488,0.1356452124976641,0.0271509012901868,0.3473005827080942,0.4106023512461913,0.0281332614793157,1.0,0.7366571196986378,0.3569682985204422,0.2559365028970552,0.8493943576015924,0.0059250464290919,0.5536329449469582,0.0360661626048382,0.0514198157113353,0.8556549876069619,0.0306339967058758,0.0442835513072267,0.1296156089013493,0.0880527816138173,0.0083775576243955,0.2040017889301488,0.4879526729426009,0.1832768519863035,Cc1cccc(Nc2cc(Cl)nc(SCC(=O)O)n2)c1C,2,2.165302137,Cc1cccc(Nc2cc(Cl)nc(SCC(=O)O)n2)c1C
11624,0.4394261439959206,0.9347464148574588,0.008008867950672,0.2709393807076797,0.2082782778593159,0.0126340903972739,0.0067759348904964,0.0108867060429725,0.3523515223384208,0.2366461717049737,0.0390059038209979,1.0,0.4516183269953444,0.3610841084578628,0.0762336693388365,0.9686676648404094,0.0055595223406923,0.672852871752878,0.0072663924857671,0.0,0.7121568959124716,0.0,0.0053992771778697,,,0.0,0.0347353619252395,0.4883123164464272,0.0,CC(C)(C)O,2,1.374408651,CC(C)(C)O
7878,0.5751411191409834,0.7398039914277921,0.0441259724064213,0.2651528524585333,0.4802415241351235,0.0708877768222617,0.0092074095131796,0.0510129669485333,0.3411435619468896,0.4108453741428591,0.0190403006249754,1.0,0.6625478171066528,0.3588790670208352,0.2130254594140718,0.9579985073440584,0.0235981494225823,0.4122660334890965,0.040035200517232,0.0,0.8570326839007808,0.0084593446035109,0.0492132530638379,0.1489631145662159,0.0575264994862477,0.012091962873991,0.0348708731845042,0.4878635251136846,0.1095695700434313,O=C=NCCOC(=O)C1CC=CCC1C(=O)OCCN=C=O,3,1.492,O=C=NCCOC(=O)C1CC=CCC1C(=O)OCCN=C=O
9874,0.5736079994567433,0.9368152862165978,0.0115204180605316,0.2594071949605228,0.4044284134079742,0.0118621935246749,0.0110196009779397,0.006034055035829,0.3491406156127833,0.335762709277395,0.0469045206894423,1.0,0.5275301678692851,0.3572016679330411,0.1832526596254216,0.9498363211415078,0.0,0.5499999424222398,0.0104523984842226,0.0280895348853616,0.8556418177442725,0.0333445423036719,0.0125271686214567,0.0832163690511107,0.0048356959214902,0.0289557132693782,0.0348051294262416,0.4880208378701817,0.0898234727297241,CCC1(c2ccccc2)CCC(=O)N1,2,2.498902996,CCC1(c2ccccc2)CCC(=O)N1
9937,0.5751723824901329,0.7732174804923956,0.0227755893822126,0.2918473883892786,0.556903423869327,0.0471633897729119,0.0660277203038394,0.023872337137212,0.3488882994852119,0.4047820388314824,0.0390059038209979,1.0,0.5883092640646314,0.3566199833184195,0.2472476999706186,0.9469824072573152,0.0,0.3751334805204425,0.0206641403710421,0.0947845238820134,0.856633228375231,0.0710186641172733,0.0381637982557023,0.3857916821245818,0.2059431832838174,0.0387153170064431,0.2040017912650163,0.4879093141429355,0.0428213749048081,COc1ccc2c(c1)c(CC(=O)OC(C)c1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1,1,3.0362013410000004,COc1ccc2c(c1)c(CC(=O)OC(C)c1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1
10742,0.5742300585575675,0.752451258883373,0.0012826857222035,0.2766739154117573,0.4510226109727521,0.0,0.0116707537660548,0.0192645932147105,0.3530625971983415,0.3069435217321229,0.0272134656796896,1.0,0.4481591847833903,0.3569125404013706,0.1972490041037146,0.9484159080946952,0.0,0.5347593573370965,0.001163772202367,0.0523209873756009,0.7120140147091948,0.0511967307481933,0.0067534008600372,0.2342186896810949,0.088255949006193,0.0399853022914455,0.0175202697823038,0.5355400192409155,0.0706223506139365,CN(C)C1CC(c2ccccc2)c2ccccc21,1,3.129869249,CN(C)C1CC(c2ccccc2)c2ccccc21
12339,0.4422716729547136,0.7453859764132501,0.0104119242265286,0.2649683299678659,0.4686852405419373,0.0235816948864559,0.0113772172059559,0.0122672651412479,0.3491639037582614,0.4030241697566857,0.0462540967518062,1.0,0.4850929061857836,0.3571010075350373,0.2173022086130476,0.9493290843225304,0.0,0.4121788099582083,0.0094466694204486,0.0258894014028364,0.8565496887813433,0.0257681117555013,0.0125796655802915,0.2608762222474468,0.1121733866326072,0.0200085774776548,0.03483932357605,0.4879542660497508,0.0,CC1CC(c2ccccc2)C(c2ccccc2)C(=O)O1,1,2.948315141,CC1CC(c2ccccc2)C(c2ccccc2)C(=O)O1
4379,0.4400131223295709,0.7480315932305349,0.0129693778578356,0.2509852908625648,0.3858213363728993,0.0243535917590549,0.0090876174754566,0.0237359124912607,0.3548491851945887,0.3093410835173193,0.0555355772403359,1.0,0.5049266387897957,0.3601629699583255,0.1645064626618718,0.9642717799286132,0.0,0.5100352500296091,0.0117670300461557,0.0,0.853507976063317,0.1666167312513685,0.0125970155773746,0.1404384239225247,0.1609042043291377,0.1952941675310422,0.0347576437426256,0.4882166082735197,0.0,OC1CC2CC1C1CC3OC3C21,2,1.72513894,OC1CC2CC1C1CC3OC3C21
8352,0.4429616200554429,0.7588776430824189,0.0593162968388131,0.2554028164949533,0.6263331872368936,0.154325387937033,0.0118881200628429,0.0892472522489597,0.3490981231448855,0.4569250088167134,0.0724213478121626,1.0,0.5715659398696787,0.3567885513023444,0.2209711088181602,0.9477442797966452,0.0663274565814889,0.3765568494292437,0.0538172805804493,0.0761175516351139,0.8568150256874173,0.1095881079376834,0.0850365945501599,0.5140403521036184,0.6079079237114792,0.0565048828530219,0.0348961962950567,0.4878921355382041,0.0,COc1cc(C2c3cc4c(cc3C(OC3OC5COC(c6ccccc6)OC5C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1OC,2,2.9071997080000003,COc1cc(C2c3cc4c(cc3C(OC3OC5COC(c6ccccc6)OC5C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1OC
8723,0.3469167689943817,0.9361482822500292,0.0,0.2413203147044007,0.3570856179477237,0.0,0.0665544327589462,6.257541731269304e-05,0.3532152214672137,0.3381238963234239,0.0056875572180734,1.0,0.5962632681890145,0.357273241325139,0.4026973040188374,0.949987863002168,0.0037644165305748,0.6203405604291119,0.0,0.0463115495032625,0.5865130918992418,0.0109890109890109,0.0226444430823775,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.2040351241679626,0.7857995347543021,0.0,Clc1ccc(C(Cl)(Cl)Cl)cc1,2,2.565698622,Clc1ccc(C(Cl)(Cl)Cl)cc1
6882,0.6089633495721827,0.763873153027081,0.0459233159801262,0.3098869557313532,0.5678641085942618,0.023439002723562,0.0119598427335663,0.0612511760092012,0.3524255214985574,0.4036578024880338,0.038731355634728,1.0,0.6226436215764232,0.3565304156947292,0.2256040877561192,0.9465565577016474,0.0,0.401064113713391,0.0416659183563513,0.1078706697096948,0.8536776278073801,0.0575206656761191,0.0677685277206914,0.3804034475707347,0.135836931736086,0.0225693006450814,0.034765473735619,0.4881785461025013,0.2947003883300061,CCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(OCCOC)nc2ncnn12,1,3.195472525,CCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(OCCOC)nc2ncnn12
12176,0.5818208800862739,0.7459533389048546,0.0401512302302104,0.2832851886641337,0.3873283266525941,0.0374489745189689,0.0054906859124167,0.037867949694723,0.3473361939820742,0.5006003186083201,0.0187556297499695,1.0,0.7317800213239882,0.3620921520344989,0.1951188135422003,0.9744072660997292,0.0175034125663307,0.3924173237716004,0.0364289434456995,0.0,0.9952010262145164,0.0204226644705839,0.0434160284471514,0.0490831781052179,0.0048356959214902,0.0087577742298303,0.0349602246337511,0.4852862086685233,0.2990505363451859,O=[N+]([O-])c1nccn1CC(O)CO,3,1.566679821,O=[N+]([O-])c1nccn1CC(O)CO
2809,0.5740453154667773,0.7539952969213641,0.0153486806943922,0.2734687243678673,0.5260031899712921,0.0353011962482369,0.0125376668966575,0.0504260958967393,0.3491341580002797,0.3955898440299413,0.0674293429467406,1.0,0.5143555444965039,0.3558638548639757,0.1665592084461559,0.9432838995070212,0.0,0.4121727057575317,0.0139257556437563,0.0575352231382156,0.8565373727929441,0.0272792281255062,0.0262424719080768,0.3232092178636683,0.0825194830327841,0.0241074183713252,0.0348413567691473,0.4879394013100162,0.0470331799552329,CCN(CC)CCOC(=O)C(Cc1cccc2ccccc12)CC1CCCO1,2,2.731932004,CCN(CC)CCOC(=O)C(Cc1cccc2ccccc12)CC1CCCO1
1206,0.5756841021847643,0.7399635992226143,0.0061758942180169,0.2980375887693526,0.3863653007751711,0.0,0.0660272586090893,0.0256721237898299,0.3528739602349873,0.3267355978964444,0.0103079165089854,1.0,0.5828220061871573,0.3572019747340242,0.1984874028463797,0.9497466720539488,0.0,0.474205226499006,0.0056033476410265,0.0836365065494514,0.7153872697654732,0.0161929921688284,0.0190890987327526,0.0845022870026614,0.0239506741958061,0.0052359735152472,0.2040017833727492,0.5352712974421315,0.1918796490816454,Cc1cc(Cl)ccc1N=CN(C)C,1,2.982008547,Cc1cc(Cl)ccc1N=CN(C)C
12438,0.4421573825087861,0.9378651181368812,0.0140659949721886,0.0244086703298274,0.4447776568906214,0.0336788742236962,0.1391439066641038,0.0125568472078431,0.3516079169031736,0.4993044751918172,0.029998971518738,0.8531429176456351,0.7445657425722753,0.3574576756908854,0.2366828896954303,0.8419626635809657,0.0067472271147498,0.457071119914384,0.0253731075232125,0.0471401377479595,0.8547018737264468,0.0161929921688284,0.044909662290218,0.0798108023670371,0.0239506741958061,0.0052359735152472,0.2040105848670566,0.4881260955361491,0.0,CCCSP(=O)(OCC)Oc1ccc(Cl)cc1Cl,1,3.012290059,CCCSP(=O)(OCC)Oc1ccc(Cl)cc1Cl
10471,0.5740460069814903,0.9375148693647376,0.0301154021259328,0.267132300841313,0.4979081388538545,0.0597974801701858,0.0100899935982272,0.0600973199649822,0.348879697049427,0.4324530886107386,0.0656604808865529,1.0,0.5833256952925324,0.358164045321071,0.1861939186325154,0.9544646535101036,0.0174096151988763,0.4176962481619193,0.0273235035290314,0.1097339523233914,0.856858988456928,0.0522299782642301,0.0383767113553355,0.1979198758692385,0.1040940492167672,0.0490521307512847,0.0348608617932497,0.4878635053671795,0.0586092222640583,C=C1C/C(=C/C)C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@]1(C)O)C23,1,3.636,C=C1CC(=CC)C(=O)OC2CCN3CC=C(COC(=O)C1(C)O)C23
4982,0.5740443541012314,0.9356412293730269,0.0202537659098556,0.0270470686884411,0.3886016312852189,0.0454853080301856,0.6409655398178347,0.0652605598714237,0.3527320944554801,0.5457782264429557,9.134120781371808e-05,1.0,0.6729137964526946,0.3638418127762468,0.1705131572233622,0.4909028543154853,0.00873915549145,0.4906377539393304,0.0183761067509563,0.0858951583658691,0.8539505897288674,0.0,0.0413577924092808,,,0.0,0.139924308281795,0.4882463965704111,0.1070641288662436,OC[Si]12OCCN(CCO1)CCO2,3,1.411992204,OC[Si]12OCCN(CCO1)CCO2
8752,0.4402034548378959,0.7402909696086982,0.00730814149132,0.3062813256649166,0.4346474130163906,0.023439002723562,0.0111904506865083,0.0139285615317289,0.3523398246578965,0.3819133691919147,0.0489479309358998,1.0,0.4738125491029075,0.3570524350162214,0.1534107102517292,0.9490413800941,0.0,0.3778826928923954,0.0066306280418814,0.0,0.8538127527640373,0.0126890169052664,0.0130761574508946,0.1228949247371935,0.0239506741958061,0.0052359735152472,0.0347656214374616,0.4881779071364915,0.0,CC=Cc1ccc(OCCCCC)c(OC)c1,3,1.494783309,CC=Cc1ccc(OCCCCC)c(OC)c1
11978,0.5736086667186668,0.7396068341176145,0.0115204180605316,0.2928123755975553,0.3864366309841879,0.0118621935246749,0.0660854573849198,0.006034055035829,0.3490208285643581,0.3443849575639534,0.0197823962175663,1.0,0.6916663913301637,0.3574460260109898,0.262535563789334,0.9507665738213374,0.0,0.5514425264080198,0.0104523984842226,0.0529704682847307,0.8556417664502853,0.0161929921688284,0.0240440304186065,0.0978402229130334,0.0349164124699611,0.0052359735152472,0.2040106006717335,0.48802084967083,0.0958955576052523,CCC(=O)Nc1ccc(Cl)c(Cl)c1,2,2.290180009,CCC(=O)Nc1ccc(Cl)c(Cl)c1
10143,0.5959612579021554,0.9368301091280627,0.0246679467131178,0.2666053836737014,0.4877988501332605,0.0343675026457437,0.0115261943513178,0.0273285670739501,0.3544229467152021,0.3979853916100225,0.0567350975505118,1.0,0.6308268229076774,0.3567641483615749,0.2192555422591534,0.9476568853472652,0.0057442031551818,0.3764225651527147,0.0223810635584849,0.0235634225427433,0.8558112012256035,0.0805991613228196,0.0410618027841856,0.1432330336170958,0.0532551959052506,0.0406358174024522,0.0348147393847139,0.4879883564195604,0.1761933530280444,CC1OC(Cn2cncn2)(c2cc3ccccc3o2)OC1C,2,2.476150246,CC1OC(Cn2cncn2)(c2cc3ccccc3o2)OC1C
3424,0.5747615241660473,0.7436308431180569,0.0063857162651675,0.1112612494258727,0.4942094787621965,0.0,0.1359567515427525,0.0216680962053964,0.625323337662797,0.3584102752736821,0.1190701982789761,1.0,0.5423646091353597,0.3574128357129455,0.1892851473472951,0.8441804388551314,0.0,0.5592396897555664,0.0250246942404051,0.0528631719455289,0.7167276572872564,0.045322952318574,0.0283937391827781,0.2266673134656817,0.0496888547503547,0.0859328092138949,0.1745235568340069,0.5354128841980206,0.1187488685048361,c1ccc2sc(SN(C3CCCCC3)C3CCCCC3)nc2c1,3,1.76163345,c1ccc2sc(SN(C3CCCCC3)C3CCCCC3)nc2c1
10148,0.4407314060031411,0.9376381559053716,0.0067578534808685,0.0179752759882341,0.3519096407906331,0.0112944136475237,0.1406375972343495,0.018430895216268,0.3504885510998409,0.3291645388247721,0.0394734512273189,0.9134488600268228,0.6049488234350447,0.3625060705229043,0.1466854512262879,0.835761018542278,0.0055045055572039,0.5206663281924078,0.0278299599504319,0.0794916671795864,0.8536796561418857,0.0,0.0258220288613725,,,0.0,0.1746640916659708,0.4881799831366386,0.0,CCCSP(C)(=O)SCCC,0,5.076570903,CCCSP(C)(=O)SCCC
6551,0.4438608654896439,0.9673074488119752,0.0777331301094637,0.2316866784876971,0.609609555424521,0.1337537399158432,0.0107246547340902,0.098453308599259,0.3471764536399795,0.4561440661779114,0.1856475569088121,1.0,0.554392055248224,0.3579650423457798,0.1753171608136288,0.9535151822322988,0.0825311904394214,0.4043498921904817,0.0705267505971515,0.108607353485526,0.8578994329994817,0.1285922271000501,0.0738398075711227,0.3738383964689258,0.2114499597344294,0.0828588384277754,0.0349160073298539,0.4877242066284218,0.0,CC(=O)OC1CC2(O)C(CCC3(C)C(c4ccc(=O)oc4)CCC32O)C2(C)CCC(OC3OC(CO)C(O)C(O)C3O)C=C12,0,6.159407692,CC(=O)OC1CC2(O)C(CCC3(C)C(c4ccc(=O)oc4)CCC32O)C2(C)CCC(OC3OC(CO)C(O)C(O)C3O)C=C12
12081,0.573406921284102,0.9356664405305531,0.0279102911775767,0.268761963050714,0.5284825325746799,0.023439002723562,0.011703190627254,0.0059126795077562,0.3544954798320909,0.3757846515872861,0.0181052058123334,1.0,0.5459159918049229,0.3568408439504863,0.2353177474402731,0.9480585273552716,0.0057442031551818,0.4128596177304661,0.0253228210700238,0.1575102783180079,0.8548182917403346,0.0428283165930493,0.0255715205764201,0.3078542600565672,0.0460676538843172,0.0264780456518096,0.0347837330374721,0.4882006936936035,0.0788051620924055,Nc1cccc(OC2(Oc3cccc(N)c3)C=CC(c3ccccc3)=CC2)c1,2,2.024663899,Nc1cccc(OC2(Oc3cccc(N)c3)C=CC(c3ccccc3)=CC2)c1
9422,0.5769745745718311,0.7078144474489299,0.0209386567430075,0.3345730062027628,0.2677615743295912,0.0118621935246749,0.0052576136693027,0.0131584412117625,0.3252546953454602,0.3719399482276851,0.0095658209163945,1.0,0.6773267710175536,0.3621989928829964,0.1828801736401547,0.9749214985500352,0.0,0.50506235631757,0.0189975036367881,0.0308318529378149,0.8556414963243216,0.0,0.0173865233084092,0.0182557251738753,,0.0,0.034805114116974,0.4880208505524707,0.3148966920881773,CNC(=O)CC#N,2,2.207787563,CNC(=O)CC#N
6795,0.5741485069469936,0.7480050474586267,0.0264613313802727,0.3334575771351328,0.4914514861752999,0.0480779788084048,0.0114500451916411,0.0308455473039781,0.3488846875122869,0.4122930854720557,9.134120781371808e-05,1.0,0.592309915074801,0.3570119274563524,0.2525728180181382,0.9488544300091794,0.0,0.3940414547705092,0.0240081895080907,0.0551706017672559,0.8558568456936263,0.0403180107463269,0.0314970804213207,0.2533051251986664,0.074023142222144,0.0147943527647871,0.0348207607935326,0.4879711633344445,0.0579920360250633,CN1C(=O)COc2cc(C(=O)C=Cc3ccc(O)cc3)ccc21,2,1.946341361,CN1C(=O)COc2cc(C(=O)C=Cc3ccc(O)cc3)ccc21
12919,0.5761015261665718,0.9398575053565432,0.0539163483045982,0.0316607046261522,0.5349767236347953,0.0570232032873049,0.1359370515856733,0.0574163653175116,0.3457105568981319,0.4083281405101155,0.0272444646630815,1.0,0.6909255919042739,0.3572345947110963,0.1915325107904023,0.8461245626380799,0.016007683490093,0.3664302947406351,0.0610154271654603,0.0537990565294276,0.8557906746948437,0.0270964880054891,0.0697225387148751,0.1845495673826072,0.0381035970969759,0.0165179284674899,0.1745525112653259,0.487927651638151,0.1648261765878786,CNCc1ccc(CSCCNC(=NC[C@H](O)c2ccc(O)cc2)NS(C)(=O)=O)o1,3,1.960556391,CNCc1ccc(CSCCNC(=NCC(O)c2ccc(O)cc2)NS(C)(=O)=O)o1
7252,0.5898816484888021,0.7611924907481075,0.0241136997961163,0.3210641717082813,0.4297039405978918,0.0,0.0125780024632536,0.0098278067493199,0.3490842411435175,0.4387033570927561,9.134120781371808e-05,1.0,0.6202602124181179,0.3557827639501035,0.2733029049924597,0.9429221024564062,0.0,0.5126280643335497,0.0218781990265979,0.0,0.8556878767889818,0.040215895085138,0.0255972003815427,0.1791655299550986,0.0737783374074686,0.0137220516238904,0.0348054114253034,0.4880197804939621,0.2315954699384881,Nn1cnc2cc3ccccc3cc2c1=O,2,2.5923495030000003,Nn1cnc2cc3ccccc3cc2c1=O
857,0.4407118945573245,0.7051655302818934,0.00730814149132,0.2993006153090334,0.2754659032859279,0.023439002723562,0.0082130512919169,0.0197786656221725,0.3418459691885369,0.3336173011432423,0.0093728216963434,1.0,0.5453926297511543,0.3596916371474964,0.1524673386776728,0.961958784703694,0.0,0.5198579619710766,0.0066306280418814,0.0,0.8539873754929679,0.0089724899003046,0.0131112010484812,0.0243960032341917,,0.0060459814369954,0.0347839932646179,0.4882026892283867,0.0,C=CC1OCCO1,1,3.072624417,C=CC1OCCO1
8249,0.9965246475642872,0.9361556130626516,0.0282467982343276,0.2713442568913773,0.5641531926101758,0.06788825373661,0.0660277152950691,0.0122044633434411,0.3253526648086345,0.4656830839665504,0.0475603493986394,1.0,0.6880704983165143,0.3572319426173451,0.2547901949890204,0.9499382307015805,0.0296335064126421,0.4115073990512121,0.0256281316786695,0.024338748829441,0.9966201084033842,0.028956612415691,0.0548272243889787,0.3172282229299973,0.157034018750595,0.0182632529725724,0.2040017924600655,0.4131879917933536,0.0677041015073611,CC(C)C(Nc1ccc(C(F)(F)F)cc1Cl)C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1,1,3.267729073,CC(C)C(Nc1ccc(C(F)(F)F)cc1Cl)C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1
4276,0.5747234083859774,0.7427807807638465,0.0103050337496783,0.2980381728350038,0.3441204107962053,0.0109284999221816,0.0660271888567685,0.0051008047451051,0.3548211336916068,0.3992962350226922,9.134120781371808e-05,1.0,0.7139957427097068,0.3573878667030407,0.3351521379247786,0.9506047938750956,0.0,0.394866209593679,0.0093496884035846,0.0219728006738215,0.8552027065855056,0.0290312157572871,0.0193310564072561,0.0890468516335389,0.0239506741958061,0.0118590143458471,0.2040017822862982,0.488012630226428,0.1266954963371195,Clc1ccc2ocnc2c1,2,2.373387372,Clc1ccc2ocnc2c1
3897,0.5771977787832705,0.7635029456971596,0.0431679170213187,0.3037887481052433,0.4982588142711982,0.0354438884111308,0.0107358205472438,0.0357771304440513,0.3252481540329495,0.4673446070555489,0.0379892600421372,1.0,0.6547959718304842,0.3573636923040522,0.2077204309312108,0.9508215250569856,0.006048062309157,0.4245503872641691,0.0391659632549702,0.0567212543406513,0.8565835664281721,0.0447641875866806,0.0513713008575971,0.1372419606053846,0.0606366385461328,0.0177705329485881,0.0348453381864703,0.4879089003539362,0.2627771461286691,COC(=O)Nc1nc2ccccc2n1C(=O)NCCCCCC#N,2,2.119730845,COC(=O)Nc1nc2ccccc2n1C(=O)NCCCCCC#N
8282,0.5742131041283411,0.9415546308334652,0.0468576179259288,0.0315052075878236,0.4668796941963277,0.0416530451411508,0.1359586071769146,0.0282032285125065,0.3454304223443622,0.4346371627551782,0.0307732358693768,1.0,0.933793416244574,0.3574434498753575,0.3230541397843364,0.8462989421566628,0.0356776068161968,0.5459682400980783,0.0485336111061223,0.0,0.8553307444935848,0.0301045297198877,0.0738008759097312,0.0778701602911932,0.0841173820100242,0.0141535836420585,0.204022477409676,0.4878883162199372,0.1800659076931806,NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O,3,1.832351498,NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O
8988,0.5751423526783934,0.7399754826776243,0.023302123953364,0.3365560942787626,0.3872722086336558,0.0237243870493498,0.0109716821452088,0.012354815148796,0.3411460906117428,0.3750023314975684,0.0103079165089854,1.0,0.6700804239810746,0.3571833160636026,0.2900581708656911,0.9498225464579824,0.0,0.561389307216437,0.0211418616763348,0.0,0.8558750133467696,0.0144410045370474,0.0244627298361582,0.094639953669068,0.0239506741958061,0.0052359735152472,0.0348151989561375,0.4879687195434588,0.1887581295065859,Cc1ccc(N=C=O)cc1N=C=O,3,1.477517929,Cc1ccc(N=C=O)cc1N=C=O
6456,0.4414133136549762,0.9579144575186418,0.0147667214315406,0.2384025977916233,0.4879301783496206,0.0244962839219488,0.0108050461321728,0.0167329018434002,0.3491027195073878,0.3372468128714813,0.0958527820724832,1.0,0.460981492267459,0.3575802290751351,0.1594635129772204,0.9516109996095876,0.0055595223406923,0.5322552127596636,0.013397747885275,0.0236892679203112,0.855641032502222,0.1010481727631704,0.0116558121567633,0.2191548819679177,0.056942298091203,0.0833936787095341,0.0348063319802931,0.4880126070843246,0.0,CC12C=CC(=O)C=C1CCC1C2CCC2(C)C1CCC2(C)O,2,2.477760644,CC12C=CC(=O)C=C1CCC1C2CCC2(C)C1CCC2(C)O
4952,0.5732552853169668,0.736453174439589,0.0250677962746689,0.2817200556879106,0.3726075172317473,0.0244962839219488,0.0109856011131298,0.017874965327617,0.3473584652118247,0.3586274931459171,0.0088237253238037,1.0,0.6007696603693202,0.3572151483847649,0.1942467052250523,0.9498891787677808,0.0117374097768668,0.5548949669219218,0.0227438443993462,0.0,0.8556414439199033,0.0051802694592421,0.0170406947917849,0.0986517023409066,0.0345428495674741,0.0069812980203296,0.0348064181156,0.4880122030881139,0.0886770061676926,NC(=O)C(CO)c1ccccc1,2,2.280972904,NC(=O)C(CO)c1ccccc1
5787,0.5749428614470229,0.7301703786211906,0.0300718541538826,0.118386958295205,0.5008534668004379,0.0480779788084048,0.1356951216437613,0.0526246940501553,0.3488887124210047,0.4248000031064552,0.0573956441768839,1.0,0.6315802639707973,0.3572687999609905,0.1935634058258591,0.8490222303957583,0.0119220905913562,0.413294386089057,0.0454589536825846,0.0775956207889407,0.8566080853479187,0.0051802694592421,0.0435443003611756,0.1525450711417003,0.0556595053383232,0.0069812980203296,0.1745110589303949,0.4879103211515657,0.0503533902480056,CSCCC(/N=C(\O)CCSC(=O)c1ccccc1)C(=O)OC(C)C,2,1.981745011,CSCCC(N=C(O)CCSC(=O)c1ccccc1)C(=O)OC(C)C
5029,0.4414130850275728,0.9381538656745838,0.0147667214315406,0.2434871660089749,0.4799087937956817,0.0244962839219488,0.0104301482252205,0.0172412916764642,0.3491275581506036,0.305500819680548,0.1053272617810641,1.0,0.459700137611629,0.3579502281077525,0.1511134508569681,0.9534835768947664,0.0,0.5207968429502781,0.013397747885275,0.0517788028056728,0.8556423288582539,0.0856592649070359,0.0117698520955079,0.2515949095178064,0.0729140408028952,0.0712807104712267,0.0348063258453169,0.4880126179022829,0.0,C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CCC2=O,3,1.460041936,CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O
8161,0.4394225045635249,0.5148651006734432,0.008008867950672,0.2977774172493702,0.4660284542445497,0.0126340903972739,0.0075042651951227,0.0119034857091006,0.3524254231372972,0.229548317363481,0.1808485512634412,1.0,0.393720219992893,0.3608852142443093,0.0903561507149093,0.9678429291369064,0.0,0.697582220411286,0.0072663924857671,0.0289035036829259,0.7110144870119622,0.0,0.0056720864929222,,,0.0,0.0347353303240706,0.4883121875218902,0.0,CCCCCCCCCCCCCCCCCCCCO,3,1.475024349,CCCCCCCCCCCCCCCCCCCCO
7026,0.4411027494038173,0.9378621172154028,0.0109622122369801,0.0212426606424479,0.4120229695373577,0.0335766908642588,0.1429069788105101,0.0207608148477113,0.3513589602490188,0.4684819882196431,0.0073150520623366,0.8810718157171811,0.7127855003042922,0.3574605678175742,0.2283643826607552,0.826988565893435,0.006668792743928,0.4476791437825844,0.034083439593398,0.1352759526725268,0.8541103424009591,0.0103605389184842,0.0384194215751423,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.1748349794632324,0.4882527690400389,0.0,COP(=S)(OC)Oc1ccc(SC)cc1,0,4.422110308,COP(=S)(OC)Oc1ccc(SC)cc1
7774,0.5742612052300873,0.9391148387194718,0.0799105287119697,0.2452963025230598,0.557771842288396,0.1113911229576683,0.0116197178489307,0.0858411706327188,0.3471599006165409,0.4325578324890057,0.0447597828778884,1.0,0.6412592294261503,0.3568332410766126,0.2171650423383643,0.9479246232626682,0.0804703445296529,0.5370706521210415,0.0725022898295647,0.0,0.8560093578091883,0.057487830375446,0.0655488199389829,0.1171817514451911,0.435933208659741,0.0189334132446765,0.0348492546605831,0.4879710465017798,0.0707475679369116,CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)C3[C@H](O)C12,2,1.982,CN(C)C1C(O)=C(C(N)=O)C(=O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)C3C(O)C12
10435,0.5747367192206003,0.7312540862152898,0.0357845563055484,0.3452527426638094,0.357177034134059,0.0371303743192227,0.0097763008880312,0.0214593104636519,0.3472758472249289,0.4416652736293219,9.134120781371808e-05,1.0,0.703391557233719,0.3582278816798647,0.262244362151758,0.9548526079575702,0.0172794863666163,0.5448836244897994,0.0324670893123327,0.0530777646239325,0.8558375541804583,0.0154168328399009,0.0295463566055282,0.0659836393778577,0.0426752498792811,0.0045344860777466,0.0348452466873843,0.4879092970919375,0.1121892880783155,O=C(O)c1cc(O)[nH]c(=O)c1,2,1.68548702,O=C(O)c1cc(O)[nH]c(=O)c1
8676,0.442262137670814,0.7100033325888907,0.0104119242265286,0.2787324994440552,0.3805377393215589,0.0235816948864559,0.0095536739618603,0.013284044807376,0.3417673148335313,0.4761791296261791,0.0591645062370716,1.0,0.4720202803063509,0.3585159138786938,0.1209957500234507,0.956255268416516,0.0,0.4113259247173986,0.0094466694204486,0.0,0.8552742311824072,0.0,0.0120584686198546,0.0612019171418466,0.0036267719411177,0.0,0.03483916530452,0.4879544029067131,0.0,CC(C)=CCCC(C)CCOC=O,3,1.3411965609999998,CC(C)=CCCC(C)CCOC=O
10409,0.5737925294987647,0.7405526803588244,0.0511728260654407,0.1187167932548018,0.5456961016408741,0.0943267795458238,0.1356642474386497,0.0626708049855823,0.3471473799596358,0.5487820719006166,0.0586052871757957,1.0,0.6518687283564788,0.3572280371020427,0.1841493244471529,0.8490501792212733,0.0182164986494271,0.4422468667763345,0.0555162443203246,0.0589213878231765,0.8580851573864456,0.0126890169052664,0.0688326367797304,0.2114991697428945,0.0885997489222762,0.0052359735152472,0.1745026140578702,0.4877626426689649,0.0776846537404808,CCOC(=O)Oc1ccc(CCNC(=O)[C@H](CCSC)NC(C)=O)cc1OC(=O)OCC,2,2.371570244,CCOC(=O)Oc1ccc(CCNC(=O)C(CCSC)NC(C)=O)cc1OC(=O)OCC
5134,0.5761627346319311,0.7491604356010092,0.0413903679803638,0.2288775100105128,0.4380461876685071,0.0369876821563288,0.2091795217232673,0.0390614565145486,0.3488935859418767,0.4621509969723189,0.0367694943544893,1.0,0.757281917293105,0.3601081406496543,0.2329352598845711,0.9629238061887734,0.0294647487228236,0.5023242456106474,0.0375532048634183,0.0551992202038943,0.8558996389163034,0.0440459284177559,0.0499548550652467,0.0914821786093379,0.0752348684251875,0.0228780871456584,0.5908965428565356,0.4879707569218452,0.1547844729222776,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1Br,3,1.5630000000000002,O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1Br
7005,0.1819136998551853,0.772896898097287,0.0,0.2255865264375892,0.4664581548956585,0.0,0.2094385934606191,6.257541731269304e-05,0.3542289682468194,0.3572307080489891,9.134120781371808e-05,1.0,0.5152304521268286,0.3566986035945155,0.6063630591172458,0.9461437054823726,0.0,0.5968461528895016,0.0,0.1808752399524062,0.6136483175790941,0.0356316668228703,0.0467559965379588,0.0897865352389918,0.2613296491659403,0.0079353506360565,0.5909576779151159,0.7848865564093077,0.0,Brc1ccc(-c2c(Br)c(Br)c(Br)c(Br)c2Br)c(Br)c1Br,3,1.917356232,Brc1ccc(-c2c(Br)c(Br)c(Br)c(Br)c2Br)c(Br)c1Br
4221,0.6024075948515939,0.7167579457434891,0.0304044023040836,0.1184582508596403,0.4891398156443842,0.0235816948864559,0.1356453379151532,0.0280335938510735,0.3491007801995241,0.3879206461197502,0.0470725680204747,1.0,0.671023980845581,0.3572191850502049,0.2244357178947614,0.8493593439898882,0.0,0.4313042396102398,0.0366731919326161,0.0265388823119662,0.8556715808377611,0.0228668157037336,0.0459834128828534,0.1465372045870369,0.0432930187147654,0.0096735702991928,0.1745016997649256,0.4880097711170086,0.2171051595334893,Cc1ccc(Oc2cc(SCC(=O)N=NC(C)C)ncn2)cc1,2,2.564814617,Cc1ccc(Oc2cc(SCC(=O)N=NC(C)C)ncn2)cc1
12423,0.4422688115152595,0.9374783744636892,0.0238959599358657,0.0569200416662857,0.3179238230503187,0.0357602699956348,0.1357080539893176,0.026983833190742,0.3472625762268633,0.4543382301884507,0.0275291355380874,1.0,0.6383990356231448,0.3612405805587073,0.1602239108366996,0.8484244870130891,0.0217298646656894,0.2619523980228696,0.0216806451033566,0.0,0.9948838333145392,0.0,0.0231831077191681,,,0.0,0.1745091607592555,0.4879420675411552,0.0,C[S+]([O-])C(C)(C)C(=O)O,3,1.301605778,C[S+]([O-])C(C)(C)C(=O)O
10629,0.4423386365679647,0.9363392495435252,0.0295334428630812,0.2538198598425717,0.5159181594289444,0.0489925678438977,0.0097837903291064,0.0284376852438992,0.3472065696615241,0.3937560525443712,0.1257604123834076,1.0,0.4795539786854924,0.3587349435965621,0.135979143643879,0.9572991763765688,0.0119837555257806,0.5210760806393244,0.02679549577055,0.0820684711735597,0.8558233707612711,0.0368035844001598,0.0229593512585869,0.2207952826595315,0.0644155226671887,0.039877806928523,0.0348452631167773,0.4879099259887156,0.0,CCCCC(C)(C)C(O)/C=C/C1C(C)CC(=O)C1C/C=C/CCCC(=O)O,0,4.2360000000000015,CCCCC(C)(C)C(O)C=CC1C(C)CC(=O)C1CC=CCCCC(=O)O
6020,0.5737269946097288,0.7444732996630719,0.1118826580098576,0.2558256850208711,0.5546196198141711,0.1353166382280415,0.0073595322716134,0.1422360454111929,0.352445621096581,0.3856683361021372,0.1449438868579681,1.0,0.6452834746836426,0.360712243751713,0.1397764142771858,0.9669694217888324,0.0976228991287204,0.5200436065892104,0.1015103895404176,0.0814948914008186,0.8544339297160803,0.0528086488082407,0.0917264598786251,0.1223758070486559,0.3713923605043026,0.021273458271392,0.0348485421446762,0.4881013588196257,0.1335401511497826,NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(O)C(O)C1O,3,1.685296471,NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(O)C(O)C1O
4146,0.4426960015100671,0.7087146322623002,0.0281319899443773,0.3221304478843415,0.4183754427323555,0.0706023924964739,0.0085824873753121,0.0532207067601438,0.3488618910084916,0.4337903758655697,9.134120781371808e-05,1.0,0.5756459485876599,0.3593533048025318,0.1610993928089532,0.9601411803184812,0.0118500928581839,0.4161522313433838,0.0255239668827786,0.1153694983508533,0.8568907196962345,0.0,0.0370485821340509,0.0580784370537536,0.0048356959214902,0.0,0.0348651644326698,0.4878635209007828,0.0,COCCOC(=O)C=CC(=O)OCCOC,2,1.842175596,COCCOC(=O)C=CC(=O)OCCOC
11201,0.124036995601759,0.5129937598890505,0.0,0.2983878489572932,0.4054099697048289,0.0,0.0072980797647983,6.257541731269304e-05,0.3524254231373009,0.1917671836129412,0.1436927280217086,1.0,0.3520602445524587,0.360927335096173,0.0846875722997264,0.9680495673203648,0.0,0.7264208093311252,0.0,0.0,0.313167241915225,0.0,0.0,,,0.0,0.0018050124057522,0.7917062114694449,0.0,CCCCCCCCCCCCCCC,3,1.53124795,CCCCCCCCCCCCCCC
13246,0.575503947051984,0.7376277884907964,0.0133098438211365,0.2807361657346857,0.4476383593169302,0.011719501361781,0.0660273623277634,0.0258725069857828,0.3526366129242052,0.3391149084213122,0.0295314241124171,1.0,0.5975435249449266,0.357243895224172,0.1857511911069732,0.9499056102513656,0.0,0.5067945623966297,0.0120759325443149,0.1081397432673269,0.853360002880653,0.0231113592555256,0.02593748020205,0.1637446332843586,0.0484772516451202,0.0130707770620843,0.2040017853458639,0.4882402853527419,0.1411084575822784,CCOC(C1=NCC(C)CN1)c1ccc(Cl)cc1,2,2.551,CCOC(C1=NCC(C)CN1)c1ccc(Cl)cc1
8271,0.4403883018169139,0.9376377434324744,0.00730814149132,0.0189497280484593,0.3160124339756102,0.0223844605761725,0.1438553067895643,0.0134201716986649,0.3505079005601644,0.3774393057464427,0.0205244918101572,0.900984682713348,0.7089266777278955,0.3637467138020708,0.1772424001904913,0.8229806797807316,0.0056513233957859,0.530119096474222,0.0356171764156534,0.0,0.8535560114665253,0.0,0.0310766263556889,,,0.0,0.1749311057236601,0.4882731695986856,0.0,CCOP(=S)(S)OCC,3,1.270024872,CCOP(=S)(S)OCC
2621,0.5959022414104791,0.9378663300076172,0.0284289079356281,0.0212421803022911,0.4721081823510452,0.0452961922260398,0.1429066698650957,0.0304943053860259,0.3490120417333596,0.4892741950571944,0.0307410671113289,0.8625498751770065,0.7200731420261565,0.359168309843473,0.1775792390930496,0.82698881413559,0.0121868409716472,0.3864462614561155,0.0408433756577647,0.0824839802612221,0.8557944767538551,0.0166750357136659,0.0590807488721301,0.0452476214350664,0.0318070413705537,0.0031415841091483,0.1748346651210655,0.4879891570064629,0.1222691249676915,CCOP(=S)(OCC(C)C)Oc1cnn(C)c(=O)c1OC,0,3.925,CCOP(=S)(OCC(C)C)Oc1cnn(C)c(=O)c1OC
5966,0.4425978770306917,0.708222047729351,0.0208238484530572,0.3047173845850934,0.3937756632432517,0.0471633897729119,0.0064908392486882,0.0254887345313112,0.3488700316007183,0.3932155782658416,0.0584224106444807,1.0,0.5324292206495541,0.361420276825223,0.1340534963092308,0.97028517842236,0.0,0.4090844623600974,0.0188933388408972,0.0561790697707233,0.8568305034661906,0.0,0.0243020922205285,0.0587501244804052,0.0029014175528941,0.0,0.0348577090934434,0.4878635261396467,0.0,CCOC(=O)CCCCC(=O)OCC,2,2.101768548,CCOC(=O)CCCCC(=O)OCC
12491,0.5749640177072519,0.9378638634271552,0.0317306359983372,0.0240669011212507,0.43075516058354,0.0468402356946649,0.1391456658161035,0.0437797783411273,0.3515742356881226,0.4137713100970959,0.039656327758634,0.863856398456891,0.7040259851349709,0.362205850962877,0.1437341622768723,0.8419878014254204,0.0066715834648809,0.5122538360591995,0.0414001185323539,0.0575352231382156,0.8542051522810298,0.0,0.0512925079130941,0.0240343475998639,0.0029014175528941,0.0,0.1745771031930159,0.4881010761357831,0.1433563973486297,CCOP(=O)(NC(C)C)SC/C(O)=N/COC,1,3.453804355,CCOP(=O)(NC(C)C)SCC(O)=NCOC
6757,0.4405371618627982,0.9679501077197424,0.011662938696332,0.2259976061815873,0.443901395296608,0.0243535917590549,0.0663732531823763,0.032496958186186,0.3540179204280673,0.3795440358845565,0.030151590582355,1.0,0.719948154942973,0.3588737804497022,0.3821271702032937,0.9572409132729116,0.0260947094444819,0.5240174328562855,0.0105817065067078,0.0517788028056728,0.8533612014234836,0.2081756416600319,0.0476644616188164,0.0297581444920154,0.0737783374074686,0.1380133834763222,0.2040473337733368,0.4882166852869212,0.0,OC1OCC2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl,2,2.311890635,OC1OCC2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl
5181,0.1352167595805735,0.5233402210080782,0.0,0.4170523384713926,0.2363822512865371,0.0,0.0099868441140861,6.257541731269304e-05,0.3415288776939392,0.2615074129402613,9.134120781371808e-05,1.0,0.3839263861580276,0.358109663581831,0.1624618733913123,0.9542683187888849,0.0,0.636240918376753,0.0,0.0,0.4615714753701807,0.0,0.0,,,0.0,0.0024700165113548,0.7871954184519621,0.0,C=C/C=C/C=C,1,2.582,C=CC=CC=C
8925,0.5820896907418514,0.7357143936184376,0.0512361685702408,0.3377285591959438,0.4130110551518017,0.0365423811732632,0.0106997002363244,0.0149932798806719,0.3468508420700091,0.5104206363430546,9.134120781371808e-05,1.0,0.7475267506214781,0.3574041848770275,0.3181499523771727,0.9509436180730154,0.0315960758852515,0.5245609975915597,0.0464862340834395,0.0,0.9955135188775812,0.0103605389184842,0.0541988939792696,0.0805538278430993,0.0217606316467063,0.0052359735152472,0.0349965430867505,0.4852275402298778,0.2524119417185917,O=[N+]([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,1,2.909464332,O=[N+]([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
8789,0.4422702382071859,0.7539374171515817,0.0104119242265286,0.3161014373130481,0.4267803358042903,0.0235816948864559,0.0125071554147979,0.0127756549743119,0.3491455843974066,0.398569992674728,0.0197823962175663,1.0,0.5014019070201389,0.3558656261268627,0.2183878085562343,0.9432915395947932,0.0,0.4102331522819037,0.0094466694204486,0.0,0.8565183530668088,0.0220989586662641,0.0122204337302973,0.1854109492665196,0.0456588129002588,0.0112819549522427,0.0348392904456022,0.4879543133603233,0.0,CCOC(=O)Cc1cccc2ccccc12,2,1.7770661819999998,CCOC(=O)Cc1cccc2ccccc12
2090,0.9965233709954736,0.9361524653754107,0.0284328668421781,0.228850525426253,0.4487526131662313,0.0447678512127941,0.2091795254421991,0.015115935560684,0.3472692901101306,0.5028989632567252,0.0194215811479027,1.0,0.8876834338627821,0.3571099709435592,0.3264427042173806,0.9492159302286268,0.0224437502141896,0.525174746749225,0.025796950485803,0.0439058102198116,0.9966660785071656,0.0465858899576419,0.0545235545474121,0.042623743686067,0.1100425340609896,0.0135230294167005,0.5908965430100805,0.4131883932897354,0.2133015886520415,Cc1c(Br)cc2nc(C(F)(F)F)[nH]c2c1[N+](=O)[O-],1,3.591541975,Cc1c(Br)cc2nc(C(F)(F)F)[nH]c2c1[N+](=O)[O-]
11853,0.5815910056642315,0.7611488016019349,0.0440784655278212,0.2668340886237818,0.5761598666741056,0.0593441834973329,0.0114033864443005,0.054424731074334,0.3472101056381872,0.4322065617564187,0.0668701238854647,1.0,0.604562877699918,0.3571115231290547,0.2096462867034266,0.949424085244418,0.0284849570395395,0.406180329434165,0.0399920978430703,0.1861410024669475,0.9952025212419072,0.0400469644983332,0.0569286162984563,0.3496015137897335,0.2452888673003746,0.0311326383526499,0.0349654684616434,0.4852838957413609,0.1058949698708512,COC(=O)C1C(C)=NC(C)=C(C(=O)OC2CCCN(Cc3ccccc3)C2)C1c1cccc([N+](=O)[O-])c1,1,3.761278048,COC(=O)C1C(C)=NC(C)=C(C(=O)OC2CCCN(Cc3ccccc3)C2)C1c1cccc([N+](=O)[O-])c1
717,0.3455982103627988,0.7701157017987548,0.0,0.282720467235747,0.3738548572876559,0.0,0.0662668765179272,6.257541731269304e-05,0.3541762894960891,0.3804586198044496,9.134120781371808e-05,1.0,0.3896827263819437,0.3574593435161582,0.6129033058179216,0.950204598517252,0.0,0.639302491873871,0.0,0.0,0.6119380324094332,0.0195360195360195,0.0347310036455688,,0.1323839235092896,0.0034008645583099,0.2040457753023541,0.7858888455325883,0.0,Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,3,1.53153077,Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
2018,0.5781182681801174,0.7673739329794341,0.0364892416714503,0.2823565497529623,0.438347307600908,0.0,0.0109546956768925,0.01517726340069,0.3488804750740842,0.4078464193216979,0.0489479309358998,1.0,0.5599703852021525,0.357168069463131,0.1785317637254124,0.9499790409561932,0.0,0.530924746985814,0.0331064456457319,0.0271096853185327,0.71529315382292,0.0300183852011817,0.0319600229218146,0.0651048764083394,0.1368447954425626,0.0069132623708543,0.017873465356652,0.5348942129269316,0.353875344929245,CCC(C)c1cnc2[nH]c(=N)[nH]c(=N)c2c1C,1,3.364181266,CCC(C)c1cnc2[nH]c(=N)[nH]c(=N)c2c1C
3027,0.1338908968934287,0.7083159172479048,0.0,0.2769234472936634,0.281693709150152,0.0,0.0096679704480572,6.257541731269304e-05,0.639496891631493,0.2480067834815629,0.0285147803335563,1.0,0.380882839948667,0.3590323686106302,0.1505161474066569,0.9587812747024492,0.0,0.647437975873637,0.0,0.0,0.4612971189229118,0.0414421556739368,0.0,0.0978300089035767,0.0072535438822354,0.065895027651929,0.002391150434031,0.7886725712641074,0.0,C1=CC2CCC1C2,3,0.973809185,C1=CC2CCC1C2
10520,0.5756851924723809,0.7624684024442202,0.0209426156495575,0.2184431674664224,0.4548346155901056,0.0244962839219488,0.4201126098787058,0.0368685173572649,0.3472552987034447,0.3951969517358389,0.0190403006249754,1.0,0.7321145487093702,0.3572231519803129,0.3007477155925074,0.865274344474125,0.0059250464290919,0.4744739645380686,0.0190010955263016,0.1366092813144857,0.8556546939095102,0.0176028829360802,0.0422314529958422,0.1219476501470433,0.0962106536458378,0.0039269801364354,0.9999738158332384,0.487952797063122,0.1314261871641167,CN(C)/C=N/c1c(I)cc(I)c(CCC(=O)O)c1I,2,2.764,CN(C)C=Nc1c(I)cc(I)c(CCC(=O)O)c1I
9851,0.5741292866621681,0.941554581286498,0.0299728814901324,0.2355018308103488,0.5661934676741961,0.0473060819358058,0.0108087431895528,0.0495198486854839,0.3488911702122136,0.42450730583,0.0978045206639859,1.0,0.5372170670657707,0.3576882321912125,0.1630099932856105,0.9521956773089632,0.0,0.477194362755362,0.0271941955065462,0.1619054136617813,0.8573913919497541,0.1115521752477932,0.0384467831332324,0.3095382122463716,0.2148716029980679,0.0683680556564752,0.034871163261959,0.487886700269696,0.0771619237074622,CC(C)C1=CC23CCC4C(C)(C(=O)N5CCNCC5)CCCC4(C)C2CC1C1C(=O)OC(=O)C13,2,2.126769457,CC(C)C1=CC23CCC4C(C)(C(=O)N5CCNCC5)CCCC4(C)C2CC1C1C(=O)OC(=O)C13
4482,0.4436679289584537,0.9672995387021894,0.0463983847661275,0.2316867168141152,0.559724762515251,0.0724124660004593,0.0106857024759171,0.0452480468512915,0.3472103348332488,0.4555709511366612,0.1403383472112428,1.0,0.5327097922744848,0.3579643898037829,0.1788783758009698,0.9535102415064411,0.0454950682888038,0.4043616236180791,0.0420969450979687,0.108607353485526,0.8578511145762628,0.1125066099602083,0.0426734869790032,0.2867187257979821,0.0894644144390848,0.0771586324637387,0.0348971618932355,0.4877337103520962,0.0,CC(=O)OC1CC2(O)C(CCC3(C)C(c4ccc(=O)oc4)CCC32O)C2(C)CCC(O)C=C12,0,5.038138354,CC(=O)OC1CC2(O)C(CCC3(C)C(c4ccc(=O)oc4)CCC32O)C2(C)CCC(O)C=C12
7435,0.595961714675423,0.9368311084814396,0.0246679467131178,0.266604864603521,0.5027656250982032,0.0343675026457437,0.0660693887713382,0.0273285670739501,0.3544229467152009,0.405464947829831,0.0567350975505118,1.0,0.7195896472672151,0.3567606472664825,0.2602475522070328,0.947451995777544,0.0057442031551818,0.3790773668161862,0.0223810635584849,0.0455362232165648,0.8558150624184614,0.0889203574904581,0.0528484794741442,0.150433090494212,0.1011215337471476,0.0386282955192295,0.204010581641906,0.4879883531523367,0.1615105297411683,CC1OC(Cn2cncn2)(c2cc3cc(Cl)cc(Cl)c3o2)OC1C,2,2.566107374,CC1OC(Cn2cncn2)(c2cc3cc(Cl)cc(Cl)c3o2)OC1C
12108,0.4407600828976241,0.7254526226451683,0.0109622122369801,0.2625229787174838,0.3826961180800918,0.035158504085343,0.0660252894648001,0.0385718795896463,0.3524254255804219,0.3495709078298441,0.0479569075448022,1.0,0.5602318131066806,0.3626832556424515,0.1232984698686404,0.9759493915353412,0.0,0.4951184898295664,0.0099459420628221,0.0867105110487778,0.8540417883430188,0.0,0.0251632734610232,0.0443516580794137,0.0145070877644708,0.0,0.204001782968039,0.4881476111000312,0.0,CCOCC(Cl)C(OCC)OCC,2,2.203092666,CCOCC(Cl)C(OCC)OCC
5459,0.5742354851472815,0.7110270504796231,0.0616322571705694,0.3169152168974908,0.4596545317326271,0.0979851356877953,0.0040789322715293,0.094450618635331,0.3468280982992369,0.4230912653685096,9.134120781371808e-05,1.0,0.6808408768916653,0.3636604392294656,0.1778239344392411,0.9812005738627068,0.0496851093894101,0.5639012092662365,0.0559185359458342,0.0572634389105794,0.8561870560120053,0.0,0.0596117958119274,0.0938270004846167,0.0149846337219645,0.0,0.0348925868259103,0.4878636933252898,0.136290166273716,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,2,1.852009462,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
11729,0.4422696206934551,0.70782679569399,0.0104119242265286,0.3015741119710165,0.3803231940170772,0.0235816948864559,0.0082239069373404,0.0127756549743119,0.3417700418184162,0.3901695123833682,0.0671547947604707,1.0,0.4720202803063509,0.3596989591073898,0.1209957500234507,0.9620181356331756,0.0,0.4148495460432363,0.0094466694204486,0.0280895348853616,0.8565176242678326,0.0,0.0122991848382694,0.036269252916066,,0.0,0.0348392730076343,0.4879543527723832,0.0,C=CCOC(=O)CCCCCCC,2,2.509600991,C=CCOC(=O)CCCCCCC
7224,0.4404965772359193,0.9574379014462534,0.0109622122369801,0.0156918516846723,0.4453880299176923,0.0341039619379535,0.1437063648876593,0.0289195672808304,0.3516054285878803,0.3862387526091743,0.0523488591517788,0.8806656313969082,0.790077562549138,0.3616635347105359,0.2335091312102267,0.823499521361723,0.014312246837603,0.5265056143807814,0.034083439593398,0.0,0.8538047296186503,0.020368718577948,0.056844900598703,,,0.0078539602728708,0.204022505841549,0.4881838975634542,0.0,CCOP(=S)(OCC)SC1(Cl)OCCCC1(Cl)Cl,0,4.17457263,CCOP(=S)(OCC)SC1(Cl)OCCCC1(Cl)Cl
537,0.4400437909976713,0.7394737132771761,0.00365407074566,0.2741882180814754,0.3209322736647308,0.011719501361781,0.135573197876946,0.0072497633910528,0.3526891690997299,0.341696460667422,0.0073150520623366,1.0,0.5922119302685604,0.357459852596538,0.2285079581479389,0.8506936237888875,0.0,0.3766019075675804,0.0172518453332375,0.0214165510182173,0.8535886188420244,0.0125062767852494,0.0120838769760803,0.0554854058182344,0.0145070877644708,0.0060459814369954,0.1744982635882314,0.4882213200552929,0.0,COc1ccccc1S,2,1.906220449,COc1ccccc1S
1806,0.4404906725468704,0.9378634100639992,0.0109622122369801,0.0157014601174971,0.4121268718790397,0.0341039619379535,0.1437070863147276,0.0372250865717353,0.3516405842196486,0.3762219683474583,0.0272855863352094,0.9021783016870192,0.6941632328000922,0.3637467136968122,0.1877481843797128,0.8234923848582217,0.0056513233957859,0.4970301174872096,0.0431709200624988,0.0251673370741379,0.8536697437700654,0.0063445084526332,0.0463326532277087,0.0259059694501715,,0.0222143542724669,0.1749167074919547,0.4881839117929265,0.0,CCOP(=S)(OCC)SC1COCCS1,0,4.982867978,CCOP(=S)(OCC)SC1COCCS1
2591,0.4420422308543723,0.9679467403500636,0.0140659949721886,0.0633676723768648,0.4620162079996424,0.0311120553616738,0.1356943632055864,0.031909862773936,0.3490869050849658,0.3845554174994239,0.0208701100938252,1.0,0.8073079210814509,0.3588731265278979,0.3932190967537105,0.8497756269417359,0.03700242687924,0.5710697726844756,0.0196620031967816,0.0517788028056728,0.8546317923356119,0.1858567502847691,0.0614205548732743,0.0466574788514509,0.0479013483916122,0.1216904886030956,0.2040473526421709,0.488126058669885,0.0,O=S1OC[C@@H]2[C@H](CO1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl,1,3.229,O=S1OCC2C(CO1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl
7357,0.609021608266729,0.7403017418716827,0.0333102397117915,0.1184524576678568,0.4806015502690959,0.0244962839219488,0.1356451963999195,0.0612861091608363,0.3491312285180044,0.3359163103910477,0.0926857573791942,1.0,0.6471772940839967,0.3607716204794539,0.1574938867150887,0.8493945387001728,0.0,0.4993337026838172,0.0393096388355093,0.1127204443526043,0.8556520899867203,0.0240619564130122,0.0525668412994952,0.1279286230572265,0.0252452654658065,0.0278224959710153,0.1745016994441466,0.4880121415834541,0.2916888494805246,CCN(C(=O)CCCSc1nnnn1C)C1CCCCC1O,1,2.816180296,CCN(C(=O)CCCSc1nnnn1C)C1CCCCC1O
4968,0.9965253083978542,0.938036439546308,0.0423484233654664,0.2628267623054697,0.5719985570043007,0.1150516435095219,0.0660276239074146,0.0624625669391853,0.3488489813841958,0.5837309937203784,0.0272188704512507,1.0,0.7854250979915235,0.3570658221985594,0.2727231458920821,0.9490705311027078,0.0422220085400003,0.408842758957778,0.0384224421256801,0.0744010843886242,0.9966278899237528,0.0801844503334169,0.0880376296650152,0.2573810808624462,0.1205983632310326,0.0385690363234168,0.2040017931840173,0.4131876569289241,0.1143699335629053,COC(=O)N(C(=O)N1CO[C@@]2(C(=O)OC)Cc3cc(Cl)ccc3C2=N1)c1ccc(OC(F)(F)F)cc1,1,3.294366681,COC(=O)N(C(=O)N1COC2(C(=O)OC)Cc3cc(Cl)ccc3C2=N1)c1ccc(OC(F)(F)F)cc1
12750,0.4399156256724592,0.7298485147379778,0.00365407074566,0.2909138441206959,0.4359623303524699,0.011719501361781,0.0111935880084227,6.257541731269304e-05,0.3545384820348449,0.3074301033134658,0.0385383564146769,1.0,0.4505428798817368,0.3572400635105193,0.1951334459650992,0.950001394392668,0.0,0.5040547481842166,0.0033153140209407,0.0,0.8534783565712846,0.0103605389184842,0.0066296847030531,0.1556285625617361,0.0426752498792811,0.0139625960406593,0.0347526176084367,0.4882403891312139,0.0,CC(OC(C)c1ccccc1)c1ccccc1,3,1.36349494,CC(OC(C)c1ccccc1)c1ccccc1
5424,0.5958606227227252,0.9378660577710166,0.0247748371899681,0.0212422033298825,0.4822790838904358,0.0335766908642588,0.1429067039113587,0.0233071174122857,0.3490402006173896,0.4709080276171848,0.0205244918101572,0.866790904239628,0.7328118492398381,0.3574503638459024,0.2275281412240692,0.8269888057784583,0.006668792743928,0.4681756511951288,0.037528061636824,0.1047298919473396,0.8557359514889952,0.0188451146673621,0.0533157391563182,0.1094442882479353,0.016606469981961,0.0106088868825269,0.1748346655934554,0.4879923711285365,0.1226724590749577,CCOP(=S)(OCC)Oc1ccc(=O)n(-c2ccccc2)n1,1,2.904548414,CCOP(=S)(OCC)Oc1ccc(=O)n(-c2ccccc2)n1
11535,0.574257903247265,0.7759065982290897,0.0295967853678813,0.2259499003699292,0.5508954423243001,0.0474487740986997,0.2094390522539884,0.0470869774681791,0.348889940926774,0.4187817788021871,9.134120781371808e-05,1.0,0.7475267506214778,0.3570629877299041,0.5081949956345744,0.9478451534588817,0.0234535259786705,0.5315145151682857,0.0268529660027657,0.2137999300335446,0.8562092316231765,0.1259977589740836,0.0854953274861052,0.1087924109542889,0.4294753869310596,0.0375071757123628,0.5909576906416218,0.4879701361417294,0.0869656588698366,O=C1c2c(Br)c(Br)c(Br)c(Br)c2C(=O)N1CCN1C(=O)c2c(Br)c(Br)c(Br)c(Br)c2C1=O,3,2.103334749,O=C1c2c(Br)c(Br)c(Br)c(Br)c2C(=O)N1CCN1C(=O)c2c(Br)c(Br)c(Br)c(Br)c2C1=O
12646,0.4424467291970444,0.7620212212358414,0.0303806488647835,0.3129748019593636,0.4579004386260276,0.0590064787305864,0.0117624926433766,0.0242923527589155,0.3472469500798343,0.4111198516007138,0.0292568759261472,1.0,0.5697566215686443,0.3565582970885664,0.2249507536673183,0.9466094981939208,0.0059250464290919,0.3704086888051062,0.0275641601264344,0.075991706257546,0.8560882983431309,0.0389484322084891,0.0302382169242481,0.1721466599147281,0.1152636109047177,0.0173599494968291,0.0348529064410912,0.4878988233565056,0.0,COc1ccc(C(=O)CCC(=O)O)c2cc(C)oc12,2,2.084279962,COc1ccc(C(=O)CCC(=O)O)c2cc(C)oc12
8746,0.4426466452632371,0.7097946086511668,0.0244779191987173,0.2883630849620996,0.4290894978193064,0.0588828911346929,0.0083449210544617,0.0378295511465354,0.3415545441565177,0.4161194497846942,0.0385383564146769,1.0,0.5548755256233107,0.3596636645133089,0.1633578628689351,0.9617323438352788,0.0118500928581839,0.4175801992298672,0.0222086528618379,0.053162224019951,0.8568953942791027,0.0,0.0310081958587223,0.0666491759592426,0.0213376249396405,0.0,0.0348611938730077,0.4878635197280629,0.0,C=CC(=O)OC(C)COCC(C)OC(=O)C=C,2,1.757601868,C=CC(=O)OC(C)COCC(C)OC(=O)C=C
2245,0.442269949501934,0.7110924935621074,0.0104119242265286,0.3142834677736566,0.4063198670395502,0.0235816948864559,0.0098160860565064,0.0127756549743119,0.3490010184841692,0.3900070259973948,0.0693810815382433,1.0,0.4690575440755698,0.358375502015645,0.1309671509750878,0.9555645717699692,0.0,0.4148498965742541,0.0094466694204486,0.0280895348853616,0.8565179708137973,0.0,0.0122456028020321,0.0825697972302935,0.0086357123918685,0.0,0.0348392830916898,0.487954324050959,0.0,CCC(=O)OC/C=C(\C)CCC=C(C)C,2,1.623904374,CCC(=O)OCC=C(C)CCC=C(C)C
12959,0.6090262457394091,0.7612692911904823,0.0617945723391199,0.1111575391715147,0.5347120801685062,0.0482206709712987,0.1359761334343466,0.0820616691600214,0.3472303918392441,0.4423519877146996,0.0432136879387662,1.0,0.8153300793342823,0.3587595486076215,0.2801626559509152,0.8440888669134335,0.0289828823135057,0.5287123603216595,0.0843842603401518,0.0503346741482759,0.8560111274345233,0.1038911886438305,0.0982553952689124,0.1090442272558007,0.1465972402154969,0.1102507225058642,0.1745290632118336,0.4879008645242983,0.3544729114446584,Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1,3,1.616159357,Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cn4cnnn4)C3SC2)s1
8233,0.4435268940788139,0.9398482436204284,0.0319364991389378,0.0319693098341861,0.3658366956687291,0.0556722035307173,0.1359162454221378,0.0317028604069026,0.341685965623475,0.4279076162499076,0.0095658209163945,1.0,0.6689931198892362,0.3596653733405018,0.1906377851056001,0.8462615376146635,0.0216783529863488,0.4140544237852306,0.0319857761175266,0.0265811120099755,0.8565815344249305,0.0,0.0359201785208212,0.0233287394257254,,0.0,0.1745516874414868,0.4878461907735794,0.0,C=CC(=O)OCCCS(=O)(=O)O,3,1.413205852,C=CC(=O)OCCCS(=O)(=O)O
2362,0.442443879406545,0.93891646859874,0.0373918723648528,0.2474685866016276,0.5854302616336731,0.0840083797663469,0.0107210340072572,0.0654640433795875,0.3490901764201873,0.413432698358768,0.1793344587906458,1.0,0.5091681385589681,0.3578240405421847,0.1610670688149855,0.9528356244011406,0.0412789274972313,0.4132881383517808,0.033925396454805,0.0842686046560849,0.8566262592963415,0.085442397003603,0.0453090114883967,0.4271124495608851,0.2025357022233538,0.0406192391428624,0.0348544756454766,0.4879096614384246,0.0,CC[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2,1,3.075605382,CCC1OC2(CCC1C)CC1CC(CC=C(C)CC(C)C=CC=C3COC4C(O)C(C)=CC(C(=O)O1)C34O)O2
255,0.9965237073825864,0.9361827624906552,0.0156020507135929,0.2749875690324054,0.4904305915343433,0.0443065588501541,0.0660274086617075,0.0289743544798322,0.3524256348090671,0.4694436758528779,0.0288960608564836,1.0,0.7455733218159825,0.3572448262956497,0.2372325758936588,0.9499513902594724,0.0116527067245972,0.4936185004231991,0.014155636572619,0.1050956749938129,0.9966178070248272,0.0235627011205444,0.0502223721897805,0.1377770654860578,0.0366313342828796,0.009424752327445,0.2040017877674397,0.4131883631410187,0.1707948482781994,CCCOCC(=Nc1ccc(Cl)cc1C(F)(F)F)n1ccnc1,2,2.684458659,CCCOCC(=Nc1ccc(Cl)cc1C(F)(F)F)n1ccnc1
1910,0.4416161961537299,0.7298898323293197,0.0119598566875828,0.3285205942926066,0.3715535860826457,0.0227906934468565,0.0097835660197528,0.0059087712177403,0.3491292579936301,0.3746552677317823,0.029998971518738,1.0,0.5163339811206057,0.3584151250212626,0.1900615128184775,0.955706713327884,0.0,0.3686963442237023,0.0108510982202187,0.0280895348853616,0.8556734895120294,0.0125062767852494,0.0124371374192002,0.0907558093669928,0.0190096627068851,0.0042751544730274,0.0348160467580199,0.4879681741996142,0.0,CC(C)=CCC(=O)c1ccoc1,0,3.817443724,CC(C)=CCC(=O)c1ccoc1
12346,0.574229543122023,0.7410469604427381,0.0049367564678635,0.2656489162453029,0.4451693247857965,0.011719501361781,0.0660273849019861,0.0330677775313201,0.3524244580171209,0.3526588015824288,0.038731355634728,1.0,0.5366012122550354,0.3571915229464097,0.1523328476560876,0.9496204080591532,0.0,0.3772306883307615,0.0044790862233077,0.0286317194552897,0.8535891952874884,0.01366484520812,0.018807614964241,0.1478497521874973,0.0654095241471157,0.0052359735152472,0.2040017853076247,0.4882212027449016,0.0695067103359151,CCC(C)C(CN(C)C)c1ccc(OC)c(Cl)c1,1,2.774011847,CCC(C)C(CN(C)C)c1ccc(OC)c(Cl)c1
11096,0.5769924600764085,0.937983824141923,0.0158039549476434,0.2613435596005677,0.4979103706580419,0.0,0.0111948519603687,0.0288852595531162,0.3253983004301167,0.3454743751523621,0.0762529319390908,1.0,0.4883884173433666,0.3571213741140314,0.1784464103126765,0.949466815614576,0.0053748415262029,0.5059934129091046,0.0143388229378064,0.1086045767193514,0.7231128954645054,0.0089724899003046,0.0196779234545953,0.1652552502486311,0.0236269767560209,0.0123889882138591,0.0177836963159104,0.5348721233753708,0.1543334874938457,CC(C)N(CCC(C#N)(c1ccccc1)c1ccccn1)C(C)C,2,2.731891489,CC(C)N(CCC(C#N)(c1ccccc1)c1ccccn1)C(C)C
7381,0.574760912722682,0.9367932573217232,0.0284605791880282,0.2500963920015321,0.5289398983495416,0.0479352866455109,0.0117744745923458,0.0534392494019034,0.347290963417769,0.393427388462133,0.0751349605951338,1.0,0.5740753193163894,0.3565116845978283,0.1849444612951141,0.9465632666689736,0.011618231437381,0.3751380258554768,0.0258220937123973,0.1619154830600535,0.8566288800672867,0.0628848936588845,0.0389297780601285,0.2918964051255574,0.1245525451632157,0.0388092809157906,0.0348434496743247,0.4879304377486175,0.0964925411740436,CCC1(OC(C)=O)CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12,2,2.806717985,CCC1(OC(C)=O)CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12
2558,0.602400841533244,0.7403864229036393,0.0097864169916269,0.2928131784433626,0.4459887849173833,0.0,0.0661663277923074,6.257541731269304e-05,0.3543467883819358,0.3536031635398788,9.134120781371808e-05,1.0,0.6739850956327992,0.3574441288104152,0.3860231136069,0.9507630720620344,0.0,0.532782814285477,0.008879150877319,0.0,0.7400892569310678,0.0323859843376568,0.0369361814846766,0.1550866769033994,0.0581825000111834,0.0104719470304945,0.2040281842543193,0.5251143174426173,0.1420103081547938,Clc1ccc(/N=N/c2ccc(Cl)c(Cl)c2)cc1Cl,3,1.806,Clc1ccc(N=Nc2ccc(Cl)c(Cl)c2)cc1Cl
7391,0.5747146349991488,0.7581311500998148,0.021120766444308,0.2710218892414681,0.3737337232376827,0.0252681807945478,0.1355728483045986,0.0154250290473288,0.3524439399782589,0.3597663372624948,0.0285457793169482,1.0,0.6775087786183766,0.3578689994270368,0.2021752157693674,0.8507827334488022,0.0,0.5364090910188162,0.0330992618667049,0.0766157712221117,0.7153233595137588,0.0166750357136659,0.023958727457362,0.0785568739208263,0.0575264994862477,0.0035123978125444,0.1744982636744515,0.488260846726294,0.1036366240681913,Cc1ncc(CS)c(CO)c1O,2,1.7906322730000002,Cc1ncc(CS)c(CO)c1O
1073,0.4425986351527786,0.7082489528519199,0.0208238484530572,0.3022094516876524,0.4170993221598102,0.0471633897729119,0.0083512467782161,0.0254887345313112,0.3415545392960278,0.4153863028134522,0.0379892600421372,1.0,0.5374817807329962,0.3596636894217956,0.1596160292833697,0.961732690457958,0.0,0.4132313733253605,0.0188933388408972,0.053162224019951,0.8568334791254846,0.0,0.0245173750685191,0.0533580877497979,0.0016118986404967,0.0,0.0348577296571425,0.4878635273358592,0.0,C=CC(=O)OCCCCCCOC(=O)C=C,3,1.604431088,C=CC(=O)OCCCCCCOC(=O)C=C
2712,0.4422784156628343,0.7421802003052149,0.0184207921772006,0.2829227604620983,0.4902154526591871,0.0362157852837298,0.0660275047224906,0.0112589689847476,0.3472800807862997,0.4043072379288503,0.0584224106444807,1.0,0.5536223829619971,0.3570258170683066,0.2124410983194912,0.9489232301067488,0.0059250464290919,0.4138532748725237,0.0167130619062157,0.024338748829441,0.8556729837268,0.0281058497451674,0.0241190779323598,0.253694117650444,0.1122236786899143,0.0104719470304945,0.2040017873372968,0.4879384621253704,0.0,CCC(C)c1ccc(Oc2ccc(C)cc2CC(=O)O)c(Cl)c1,2,2.477287004,CCC(C)c1ccc(Oc2ccc(C)cc2CC(=O)O)c(Cl)c1
3798,0.4414308660906647,0.7399370264127434,0.0104119242265286,0.1184802697077808,0.4113667733573454,0.0235816948864559,0.1356452522238062,0.0177278041333444,0.349118187416294,0.3902920177607037,0.0205244918101572,1.0,0.6464067318996539,0.3572145750569349,0.2284321814089552,0.8493683638106738,0.0,0.3900578881382575,0.0185341498895493,0.0219728006738215,0.8556565866072,0.0161929921688284,0.0247092168319263,0.1046969187520295,0.0316580526978606,0.0052359735152472,0.2040017864720182,0.4880090864515727,0.0,CCSC(=O)COc1ccc(Cl)cc1C,2,2.491083188,CCSC(=O)COc1ccc(Cl)cc1C
10773,0.5756267197563154,0.7420078475830937,0.009829964963677,0.2805145361784675,0.4750520633365951,0.011719501361781,0.0109554510333935,0.0374417487741832,0.3524255230043221,0.335987386274144,0.0586969588307505,1.0,0.5046486303188719,0.3572462183937069,0.147156795728848,0.9500429361771526,0.0,0.4769459950774208,0.0089186616619672,0.114798662048795,0.853360231145911,0.0188451146673621,0.0208317347249559,0.1791056796428807,0.0391923478606474,0.0132644662386263,0.0347526055274429,0.4882402603998288,0.1275374519546801,CCCCN1CC(C)CN=C1C(OCC)c1ccccc1,2,2.518039905,CCCCN1CC(C)CN=C1C(OCC)c1ccccc1
3526,0.4423050321825312,0.7298471477601691,0.0104119242265286,0.3501538461914207,0.3394917832241124,0.0235816948864559,0.0109033576673656,0.013284044807376,0.349055512001137,0.4180049787931823,9.134120781371808e-05,1.0,0.5424957256426494,0.3572673909886132,0.2218255417096594,0.9501185784658168,0.0,0.4098083672191553,0.0094466694204486,0.0,0.8565203748765768,0.0051802694592421,0.011926647618588,0.0612533319278681,0.0145070877644708,0.0069812980203296,0.0348405962073039,0.4879505341605323,0.0,COC(=O)c1ccccc1,2,1.864738256,COC(=O)c1ccccc1
11360,0.4421505936488756,0.7081041613043793,0.0140659949721886,0.0546699592381949,0.4587635375813109,0.0336788742236962,0.1356943109589693,0.0134201716986649,0.3490886196966156,0.5171027586410885,0.1167534800811477,1.0,0.4937988030174414,0.3607711898542433,0.10445787183687,0.8703353473195353,0.0081936662536493,0.5406687268702095,0.0211921481295235,0.0,0.8545651643598386,0.0,0.0260996573356387,0.081180010632496,0.0024178479607451,0.0,0.1650763789644352,0.4881260043446648,0.0,CCCCC(CC)CO[PH](=O)OCC(CC)CCCC,3,1.486283602,CCCCC(CC)CO[PH](=O)OCC(CC)CCCC
5483,0.995656077417194,0.9361478431225252,0.0,0.2494693207056656,0.3398833024598953,0.0108623524961243,0.0662862252786308,6.257541731269304e-05,0.353415357053571,0.3712999594451616,0.0068600400942926,1.0,0.658362055985982,0.3572748255145097,0.3205316956372198,0.9501439590425724,0.0045531126625617,0.6197672417451384,0.0,0.024338748829441,0.9951909624324358,0.0044862449501523,0.0168092330488607,0.0392661070671372,,0.0069812980203296,0.2040149811685334,0.4132597523665196,0.0,FC(Cl)(Cl)c1ccccc1,1,2.599691465,FC(Cl)(Cl)c1ccccc1
2000,0.4422537190076592,0.936579799555826,0.0147667214315406,0.2573738977779923,0.4231287528737408,0.0244962839219488,0.0084473231012582,0.0112589689847476,0.3472975351183032,0.398206281212501,0.0970624250713951,1.0,0.4542859076838868,0.3597370301491767,0.1153758234780538,0.9621471284403774,0.0112998879552949,0.5804247512418358,0.013397747885275,0.0,0.8556586631655904,0.0144937570657892,0.0112823107352355,0.1011473457968741,0.0086357123918685,0.0157079205457417,0.0348385707866755,0.4879529550913748,0.0,CC(C)CCCC1CCC(C)(C(=O)O)CC1,3,1.354799685,CC(C)CCCC1CCC(C)(C(=O)O)CC1
12228,0.4401847248724122,0.5074894767349901,0.00730814149132,0.3221377081781931,0.2654883583347613,0.023439002723562,0.0074224861969302,0.0206073596724051,0.3417798493470321,0.3276506201211487,9.134120781371808e-05,1.0,0.5193770890361756,0.3604081595686863,0.1178059883370764,0.9653837511623516,0.0,0.3763989410084017,0.0066306280418814,0.0311036371654511,0.8534716738400325,0.0,0.012469410838966,,,0.0,0.0347652397990279,0.4881787090553605,0.0,C=COCCOC,2,1.418101482,C=COCCOC
8138,0.5818318466229868,0.7326007604542422,0.0341574457134939,0.3434633213139539,0.3726149874709692,0.0243615874488421,0.0106873271089323,0.0100163783928855,0.3468508420700091,0.4715409612252317,9.134120781371808e-05,1.0,0.7425946252695479,0.3574278655026469,0.2919202664894039,0.9510183145627532,0.0097736152339144,0.5244055476901085,0.030990822722293,0.0530777646239325,0.995356848969163,0.0084593446035109,0.036068804799795,0.0659836393778577,0.0072535438822354,0.0060459814369954,0.0349774746548417,0.4852275402298786,0.2098788928421411,O=[N+]([O-])c1cccc([N+](=O)[O-])c1,1,3.344061076,O=[N+]([O-])c1cccc([N+](=O)[O-])c1
12397,0.4421869174481967,0.9378619186970948,0.0140659949721886,0.0293741329906134,0.3996363839541014,0.0336788742236962,0.1357855984149052,0.0134787460572355,0.3513630714706665,0.457401797585247,0.0103079165089854,0.864552531537073,0.6880548486563477,0.3574604684979054,0.2189077811425814,0.8682957258239287,0.0075394442534882,0.4459109511660519,0.0162856270541118,0.0530764378392727,0.854697879395741,0.0125062767852494,0.0317984092970057,0.0732731466857112,0.0048356959214902,0.0060459814369954,0.2040017855864928,0.4881232403890424,0.0,CCP(=O)(OC)Oc1ccc(Cl)cc1,1,3.379137104,CCP(=O)(OC)Oc1ccc(Cl)cc1
10488,0.4420422308543723,0.9679467403500636,0.0140659949721886,0.0633676723768648,0.4620162079996424,0.0311120553616738,0.1356943632055864,0.031909862773936,0.3490869050849658,0.3845554174994239,0.0208701100938252,1.0,0.8073079210814509,0.3588731265278979,0.3932190967537105,0.8497756269417359,0.03700242687924,0.5710697726844756,0.0196620031967816,0.0517788028056728,0.8546317923356119,0.1858567502847691,0.0614205548732743,0.0466574788514509,0.0479013483916122,0.1216904886030956,0.2040473526421709,0.488126058669885,0.0,O=S1OCC2C(CO1)[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl,1,3.729,O=S1OCC2C(CO1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl
3097,0.5818346085678108,0.7574176354036809,0.0445693699400225,0.2823889325654847,0.4890613720617608,0.0479432823352981,0.0110671508074411,0.0160506598092087,0.346850903165826,0.500701242334685,0.0591645062370716,1.0,0.6509397907395507,0.3571504023718102,0.2043725789309643,0.9496083643432188,0.0269890970192596,0.4578151122876841,0.0404374921427416,0.0774587431513828,0.9953583286133284,0.011912857576339,0.0488320893838659,0.1357940716782477,0.1121246691134627,0.0045344860777466,0.0349825986233963,0.4852275401809127,0.110180610971961,CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(=O)C=C(C)C,1,3.726527838,CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(=O)C=C(C)C
11020,0.4413980896538372,0.9397231928684838,0.0067578534808685,0.252706245006738,0.3642583429042751,0.0118621935246749,0.0093412834889133,0.0059087712177403,0.3491106786110322,0.3099262039456673,0.0591645062370716,1.0,0.4497614344806672,0.3596124032519975,0.137121464666508,0.9614382990172556,0.0,0.5209878826275807,0.0061313553995079,0.0473785358406224,0.8556461882565767,0.1195780123174062,0.0058184433651972,0.0456037057445697,0.0072535438822354,0.1058466068499937,0.034805038317591,0.4880211975566633,0.0,CC12CCC(C1)C(C)(C)C2=O,3,1.392939505,CC12CCC(C1)C(C)(C)C2=O
3564,0.4423380626961397,0.9356414049418774,0.0177200657178487,0.2540200340558657,0.399800910183875,0.047020697610018,0.0082570342429521,0.0330001350122358,0.3417157133792325,0.41250026642134,0.0197823962175663,1.0,0.5453926297511543,0.3596653541022329,0.1524673386776726,0.9617402475123694,0.0059250464290919,0.4149549021598219,0.01607729746233,0.0265811120099755,0.8565546345678029,0.0109890109890109,0.0256289349345483,0.0255942144802738,,0.0064127317095412,0.0348450053509955,0.4879223727685746,0.0,C=CC(=O)OCC1(CC)COCOC1,2,1.862047233,C=CC(=O)OCC1(CC)COCOC1
9959,0.5751447176191882,0.754337043528431,0.0206061085928066,0.2965633730304922,0.3617688768985178,0.0109284999221816,0.0660272056628403,0.0051008047451051,0.3544999953886271,0.4112811659745419,9.134120781371808e-05,1.0,0.7486505402277234,0.3573877964938761,0.3051647576196524,0.950598729773482,0.0,0.4147492361020041,0.0186957849176559,0.0,0.8557413954853891,0.0413273724860053,0.0251795458441819,0.0676609755660857,0.0512502846513989,0.0134553354363232,0.204001782704234,0.4880124275363049,0.2152869110766283,Nc1nc2cccc(Cl)c2o1,1,2.614029921,Nc1nc2cccc(Cl)c2o1
7887,0.5764353124331552,0.9363700216727004,0.0834260377283793,0.2579653246685632,0.6053894998904575,0.0967851623265147,0.0109620689394127,0.1119450877329816,0.3488402456213357,0.4540175798024303,0.1302844030639141,1.0,0.6400805589864837,0.3572448156625211,0.1759370944907035,0.950057483316311,0.0660900248479481,0.5001006687962108,0.0756918877175337,0.0763293675473428,0.8561658298904881,0.0538250755606996,0.0954970591855681,0.2597114149462867,0.2190251731112101,0.0239240852092845,0.0348562941354158,0.4879691741763379,0.1712213592996427,CC1OC(n2ccc(NC(=O)c3ccc(NC(=O)C(C)(N)CO)cc3)nc2=O)CCC1OC1OC(C)C(N(C)C)C(O)C1O,2,2.235,CC1OC(n2ccc(NC(=O)c3ccc(NC(=O)C(C)(N)CO)cc3)nc2=O)CCC1OC1OC(C)C(N(C)C)C(O)C1O
8199,0.5737843102106697,0.7527660346508865,0.0272451948771749,0.2808273472508587,0.4740741005116046,0.047020697610018,0.0109440217481034,0.0469352181525936,0.3491191501588727,0.4249620451554673,0.0279555612722805,1.0,0.6037230316772748,0.3572317869658729,0.1681278783661309,0.9498523938310278,0.0,0.376652370919753,0.0247193836317594,0.0794020542574952,0.8556981235467837,0.0195248289056211,0.0382763058203053,0.1358058066007402,0.0880956398061558,0.0202424066234883,0.0348131366350993,0.4879979573585103,0.1200825675951712,COc1cc(C(=O)NC2CCCNC2)cc(OC)c1OC,2,2.146646221,COc1cc(C(=O)NC2CCCNC2)cc(OC)c1OC
4211,0.3447142912970184,0.7039060457951587,0.0,0.2683602650277488,0.2919750110318114,0.0,0.0660653181068492,0.0109338107895559,0.3524190487012365,0.2308040497023731,0.055342171117206,1.0,0.5048191033865701,0.361326833223991,0.151011489007064,0.969656334784427,0.0,0.7180122336320549,0.0,0.0470469064944339,0.429628785612055,0.0,0.0111903095308584,0.0365114503477506,0.0048356959214902,0.0,0.2040105677639518,0.7922420112946977,0.0,CC(Cl)CCC(C)Cl,2,1.588462194,CC(Cl)CCC(C)Cl
2450,0.5741387709370243,0.7371136120996258,0.0197034778994041,0.2722424157718183,0.4758388390673587,0.0362157852837298,0.0110041584391197,0.048401020074111,0.3491444487293399,0.407779211116055,0.0735590977549972,1.0,0.5484900430845653,0.3572155338550665,0.17275766384778,0.9498888795208408,0.0058740282821991,0.412927107230747,0.0178768341085828,0.0528631719455289,0.8565500666499924,0.0477545036779712,0.0256106383615207,0.2245170359729453,0.0772962781697412,0.0555136492061077,0.0348409428149762,0.4879419028535164,0.0640303732043727,CN1[C@@H]2CC[C@@H]1CC(OC(=O)C(CO)c1ccccc1)C2,2,2.762,CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2
2161,0.5741369243020926,0.7520186508006744,0.0012826857222035,0.1188446798433444,0.4870351583767391,0.0,0.1356458033638442,0.0253721997245159,0.3548431125246381,0.315188986747425,0.0516945861585921,1.0,0.490592388517777,0.3569702101574367,0.2041426347770104,0.8492478950732959,0.0,0.5354460788100008,0.0102512526714678,0.0973542228945608,0.7118183551803285,0.0454250679797629,0.0139856347540999,0.3174362949595022,0.1071078164083419,0.0357606516884805,0.1745017000844281,0.5355624552606213,0.0600660833449269,CN1CCCC(CC2c3ccccc3Sc3ccccc32)C1,2,2.326276926,CN1CCCC(CC2c3ccccc3Sc3ccccc32)C1
2564,0.4401966231047269,0.7048213842374185,0.0153170094419921,0.2880965511644521,0.3507257696807008,0.0360730931208359,0.0054321808778697,0.037601898605677,0.3524253791224723,0.2933579150248056,0.0487549317158487,1.0,0.4980939568476694,0.3624224143573594,0.0986861573578636,0.9750778469515594,0.0,0.4944518288193358,0.0138970205276485,0.0289035036829259,0.8535292209083277,0.0,0.0184824015215033,0.0373124423275891,0.0048356959214902,0.0,0.0347684217540015,0.488189023602808,0.0,CCOC(C)COC(C)CO,2,1.641,CCOC(C)COC(C)CO
9843,0.5911624743076438,0.7274027441503316,0.0312120192402858,0.3385690404458696,0.3523513388111225,0.0237243870493498,0.0040777016320281,0.0238102495537298,0.3418155997354317,0.4170085482497025,0.0205244918101572,1.0,0.716817895429796,0.3635188059444149,0.171670856814033,0.9802735933566652,0.0118497788694004,0.5533081767799335,0.0283184569242649,0.0589213878231765,0.85863000786354,0.0,0.0365860870511597,0.0091278625869376,0.0072535438822354,0.0,0.0349024556411737,0.4858756798994283,0.3338549614199858,CCN(N=O)C(=O)NC(C)=O,2,2.4614303090000003,CCN(N=O)C(=O)NC(C)=O
7991,0.5741123156499841,0.9372872135013312,0.0258081117995209,0.2600632209928362,0.503090450309732,0.0118621935246749,0.0078590144192315,0.0472621311052742,0.349058217385439,0.3512219218100889,0.1702450439649781,1.0,0.5044186431038084,0.360444607636449,0.112421339910982,0.965925382088332,0.0,0.5530415522550645,0.0234155277383667,0.149788981906486,0.8556424351562537,0.0422344680538519,0.0323319565598885,0.076506928607536,0.0140064392381388,0.0157079205457417,0.0348051662281646,0.4880206089710446,0.1991666532567249,CC1(C)CC(NCC(=O)NC2CC(C)(C)NC(C)(C)C2)CC(C)(C)N1,3,1.841,CC1(C)CC(NCC(=O)NC2CC(C)(C)NC(C)(C)C2)CC(C)(C)N1
11416,0.6027297658202746,0.7664672835478082,0.0586314060056612,0.2964351863642689,0.6466485819965504,0.0489925678438977,0.0661930022582879,0.0223297589565691,0.3488888537110342,0.425329844110945,9.134120781371808e-05,1.0,0.6905523070848947,0.3558915226242352,0.3322993608568853,0.94342102565541,0.0231405282144371,0.536726980851119,0.0531958836946175,0.1159533798324988,0.855830896631137,0.0951457921455408,0.094198726777171,0.0,0.4517859373235252,0.0356538436926036,0.2040370177664401,0.4879708780260735,0.1400057790538642,O=C(Nc1ccc(NC(=O)c2cc3ccccc3c(N=Nc3cc(Cl)ccc3Cl)c2O)c(Cl)c1)c1cc2ccccc2c(N=Nc2cc(Cl)ccc2Cl)c1O,3,2.008692916,O=C(Nc1ccc(NC(=O)c2cc3ccccc3c(N=Nc3cc(Cl)ccc3Cl)c2O)c(Cl)c1)c1cc2ccccc2c(N=Nc2cc(Cl)ccc2Cl)c1O
442,0.142764969945508,0.7311742880581317,0.0,0.3005253007740696,0.4647266367734937,0.0,0.0118022097129142,6.257541731269304e-05,0.3527077853284345,0.3064600432345887,0.0766292744690516,1.0,0.3848867096935388,0.3566310064670593,0.1668765982117282,0.9470361978380252,0.0,0.5844546534787747,0.0,0.0,0.5884418114292552,0.0145902112202397,0.0,0.1823171595592624,0.0190096627068851,0.0130272794573251,0.0029190054964669,0.7848282453607736,0.0,CCCCCCCCc1ccc(-c2ccccc2)cc1,2,2.0453686230000003,CCCCCCCCc1ccc(-c2ccccc2)cc1
11600,0.440413045145638,0.9356405180406916,0.0109622122369801,0.0270402143182691,0.3696772765007919,0.0328512176329117,0.640965539432401,0.0289992416275061,0.3524258177424205,0.5144325677724857,0.0498762304309946,1.0,0.545635587425416,0.3637467026888658,0.1252804290023018,0.4909027204233996,0.00873915549145,0.4864024266272799,0.0099459420628221,0.1131519618702685,0.853949424074269,0.0,0.0269485301481811,,,0.0,0.1399243070810854,0.4882797866118572,0.0,CCO[Si](CC)(OCC)OCC,3,1.284005862,CCO[Si](CC)(OCC)OCC
5031,0.3450758425824598,0.7523071921736799,0.0,0.2951277934791057,0.4270071956320401,0.0,0.0661499372030002,6.257541731269304e-05,0.3544762796726624,0.340772610837051,9.134120781371808e-05,1.0,0.5593394369276623,0.3566971257835158,0.390874275736169,0.9471150540294124,0.0,0.6018051662234367,0.0,0.1365687003541682,0.6012427150018528,0.0308336656798019,0.0234765639830251,0.1929086633332861,0.0855385818169762,0.0104719470304945,0.2040281530742672,0.7848606070424182,0.0,Clc1ccc(-c2ccc(Cl)cc2Cl)c(Cl)c1,2,2.56555045,Clc1ccc(-c2ccc(Cl)cc2Cl)c(Cl)c1
9017,0.5822522012213824,0.7619694858291812,0.0551277737089015,0.3195656699883651,0.4280480970438508,0.0479450913450103,0.0107414095265643,0.0152291721371614,0.3468509027822204,0.5588883145441412,9.134120781371808e-05,1.0,0.7369138499073417,0.3573181968109737,0.3445285340106357,0.9506757223185186,0.0210640505901677,0.482472805323381,0.0500170614751889,0.0,0.9955124609230088,0.0359588428468682,0.0627081796491794,0.0659836393778577,0.0512502846513989,0.0117634427969643,0.0349918616633836,0.4852275401944652,0.3215022605245869,O=[N+]([O-])c1cc([N+](=O)[O-])c2no[n+]([O-])c2c1,2,2.31291556,O=[N+]([O-])c1cc([N+](=O)[O-])c2no[n+]([O-])c2c1
1649,0.441101776329567,0.9378626984711446,0.0109622122369801,0.0212422288431091,0.434961153247995,0.0335766908642588,0.1429066407689748,0.0206073596724051,0.3513504337861504,0.4283158661564053,0.0681714385393314,0.8847420060704453,0.580873036146567,0.3599034211843619,0.1343626289312455,0.8269885906536248,0.006668792743928,0.5324975226804247,0.0249959591242973,0.0622072743309023,0.8540024857535556,0.01366484520812,0.0321640996230341,0.0881771096099518,0.0456588129002588,0.0148095695149779,0.174834662282804,0.4882527111797787,0.0,COP(=S)(OC)OC1CC(C)CCC1C(C)C,2,2.572670278,COP(=S)(OC)OC1CC(C)CCC1C(C)C
1288,0.5761972139822651,0.7613240149370687,0.0686909875492388,0.1140736680197164,0.5390569791296618,0.0837710731114353,0.1358801422531552,0.0762229752443485,0.3468393159168071,0.4456296954643519,0.0271527930081267,1.0,0.7819993995541592,0.3587555448931199,0.2527777069439822,0.8451083060961481,0.0349079287425977,0.4150409537771342,0.0815538514035307,0.1033744516914316,0.8568032770885777,0.0993520480548406,0.0885626496045127,0.1056076410538475,0.204675667006758,0.0955818070392029,0.1745175834167057,0.4876918728363072,0.209241919145288,CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CSC12)c1csc(N)n1,3,1.658420164,CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CSC12)c1csc(N)n1
384,0.443099805071725,0.7094642546239177,0.0140659949721886,0.2786237003287003,0.3004116429590775,0.0353011962482369,0.0660243166959971,0.0250781564170052,0.3491413207772962,0.5417760845118539,0.0090982735100735,1.0,0.7116562313364259,0.3626904330931739,0.2378943231147771,0.9762395325586956,0.0061097272435814,0.4436100410300641,0.0127619834413893,0.0,0.8574027945334405,0.0146520146520146,0.0246190038484888,0.0329918196889288,0.0072535438822354,0.0082589642337449,0.2040017806567051,0.4878965557770068,0.0,O=C1OCC(CCl)O1,1,3.232150827,O=C1OCC(CCl)O1
9565,0.5747464005030218,0.754192036142003,0.0202775193491557,0.3263543298205321,0.4271556658755738,0.0235816948864559,0.011589417785638,0.0183847561554504,0.3490293808911087,0.4640207934832632,0.0103079165089854,1.0,0.6202473878658852,0.3566337103031147,0.2272867886340183,0.9471747032817618,0.006048062309157,0.464467354153842,0.0183976580880371,0.0793048273165657,0.8566170321389728,0.0263538621133865,0.0253862233970438,0.1255146880151104,0.0628104440521866,0.0092917411603943,0.0348394391282198,0.4879538897965801,0.1520571142650901,CNC(=O)Oc1cccc2ccc(C)nc12,1,3.255754787,CNC(=O)Oc1cccc2ccc(C)nc12
3612,0.4422698403299763,0.7265072209668709,0.0104119242265286,0.2899750626488334,0.3933191833973607,0.0235816948864559,0.0069222534419955,0.0127756549743119,0.3490425271875682,0.3921032211216472,0.0875879453628142,1.0,0.4549299252087643,0.3611734743332171,0.1050752565993122,0.969238207672887,0.0,0.4104585868371302,0.0094466694204486,0.0,0.8565195209676079,0.0,0.0122900302287254,0.0356798144296207,0.0145070877644708,0.0,0.0348392785032606,0.4879543361964276,0.0,CCCCCCCCOC(=O)C(C)C,3,1.426667384,CCCCCCCCOC(=O)C(C)C
6475,0.6044313531567116,0.9378593105841035,0.0262237969872721,0.0157236341948668,0.4562924375460795,0.0223844605761725,0.143706210253383,0.0295940300807151,0.3490864783261446,0.4368419669082798,0.0087630526522408,0.8900259949865924,0.827528725023236,0.3568792953335294,0.2613856258433204,0.823501152235938,0.0056513233957859,0.5102253677505293,0.0479301736678579,0.0622072743309023,0.8557149464738887,0.0246544855634867,0.0590634043519975,0.0845762194576071,0.0345428495674741,0.0084794420240837,0.1749161555377414,0.48799995822688,0.2084111959306045,COP(=S)(OC)SCn1nnc2ccccc2c1=O,0,4.598423882,COP(=S)(OC)SCn1nnc2ccccc2c1=O
12083,0.4401928376091109,0.7112777274712317,0.0153170094419921,0.28357538628292,0.4449293372533052,0.0360730931208359,0.0108945146914585,0.0247526921573888,0.3548434615720034,0.364467751517994,0.0090982735100735,1.0,0.5228108403888665,0.3574631090222157,0.2096036099970585,0.9510660540860448,0.0060587090966886,0.38291238343996,0.0138970205276485,0.0,0.8537660417568845,0.0126890169052664,0.0193092445935606,0.1324385179616944,0.011514283189158,0.0139625960406593,0.0347683926423505,0.4881905157772803,0.0,OC(COc1ccccc1)COc1ccccc1,2,2.226537687,OC(COc1ccccc1)COc1ccccc1
5849,0.573258364443584,0.7460938495942273,0.0347789940418456,0.3352548556245449,0.4739014824021887,0.0588828911346929,0.0110575131907009,0.0194436100417879,0.3472627127817725,0.4686933000569783,9.134120781371808e-05,1.0,0.6264152217191581,0.3572542710748974,0.2490237028615715,0.9500136345244956,0.011973108738249,0.3751206591213764,0.0315547493759091,0.0,0.8569788314401892,0.0197704806794818,0.0368717729053051,0.1850269253841299,0.0678358146596844,0.012091962873991,0.0348614209614482,0.4878630735264936,0.0506652385218183,COc1ccc(OC(=O)c2ccccc2OC(N)=O)cc1,2,2.060351778,COc1ccc(OC(=O)c2ccccc2OC(N)=O)cc1
1740,0.575039237466674,0.7404623832364451,0.0165561471921455,0.2889501312111432,0.4124613683714836,0.0243535917590549,0.0660272945039955,0.0184991019001154,0.3523255687476395,0.4428863637162454,0.0292568759261472,1.0,0.6386057652686054,0.3571875442600551,0.2012287921044634,0.949604457796115,0.0060386978745332,0.4623134896788719,0.0150212819453673,0.0308318529378149,0.8539756638786921,0.01366484520812,0.0244202106581334,0.0964725522217488,0.0586042165137669,0.0052359735152472,0.2040017842526439,0.4882159952056444,0.0770344174659391,C/N=C(\O)Oc1cc(C(C)C)ccc1Cl,0,4.03512657,CN=C(O)Oc1cc(C(C)C)ccc1Cl
9456,0.5751872529083693,0.7612998495378333,0.0139115976167382,0.2928196553777258,0.3917690057900987,0.0109284999221816,0.0660654570695303,0.0046793881286322,0.349079032935465,0.5007887348011482,0.0089506732766632,1.0,0.767437038309875,0.3573870091984645,0.3370201448968612,0.9506028218245264,0.0057133850297982,0.4257772311857557,0.0126218997503636,0.0485116829857878,0.8580555267719533,0.0498346981699555,0.0315433440332302,0.1003513310244606,0.0406773778846502,0.0165119767599663,0.2040105720080033,0.4877817607724759,0.1049494498327768,O=c1oc2cc(Cl)ccc2n1CCl,2,1.967466319,O=c1oc2cc(Cl)ccc2n1CCl
6444,0.5736002371507982,0.7356377368758732,0.0244343712266671,0.2725159722567097,0.4806250471653736,0.0369876821563288,0.0110991444105723,0.0292808108798231,0.3544252969085593,0.3430053493475562,0.0473619454070272,1.0,0.5479625564889142,0.3572302070436919,0.1815545281371536,0.9499205280437516,0.0060587090966886,0.3817075366164134,0.0221691420771896,0.0528631719455289,0.8535997409984056,0.017900188080396,0.025001662671465,0.1822692260187776,0.0627214503600532,0.0130272794573251,0.0347626156917456,0.488207501204974,0.0562577595585087,CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1,2,2.236085026,CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1
8934,0.6027305488287162,0.9418101817510324,0.120766444308082,0.0320192573599603,0.6357158108065813,0.1215397067273319,0.1360000705836037,0.0497219950677455,0.3449565773972915,0.4752144797610379,0.0217624737713825,1.0,0.7510877190844374,0.3559364837005467,0.2924906790848063,0.8461014222978372,0.067411080532724,0.5367307555023483,0.1186005998455486,0.0968887118842248,0.8556690063735988,0.0744486000849309,0.1232561644300297,0.50959427191197,0.2918710436927394,0.0297163827398557,0.1745704972990843,0.4878236837960942,0.1420480905706824,Nc1ccc2cc(S(=O)(=O)O)c(N=Nc3ccc(-c4ccc(N=Nc5c(S(=O)(=O)O)cc6cc(S(=O)(=O)O)cc(N)c6c5O)cc4)cc3)c(O)c2c1,3,2.073974536,Nc1ccc2cc(S(=O)(=O)O)c(N=Nc3ccc(-c4ccc(N=Nc5c(S(=O)(=O)O)cc6cc(S(=O)(=O)O)cc(N)c6c5O)cc4)cc3)c(O)c2c1
2080,0.5732582235619688,0.7462926549030034,0.0311249232961855,0.2969600955388057,0.4652885814624187,0.0471633897729119,0.0660273904756132,0.0122564220680477,0.3472664104412289,0.4686658650641521,9.134120781371808e-05,1.0,0.6843409044114449,0.3572542766859628,0.2897087202688039,0.950013516231876,0.011973108738249,0.4504495900549808,0.0282394353549684,0.0,0.8569472369552344,0.021916218546247,0.0364431103242509,0.175497220969435,0.0806890550555168,0.012091962873991,0.2040017863180753,0.4878630737203562,0.0531976016404207,NC(=O)Oc1ccccc1C(=O)Oc1ccccc1Cl,2,2.066981532,NC(=O)Oc1ccccc1C(=O)Oc1ccccc1Cl
8434,0.5815723839251985,0.7069455370200157,0.0170787228567469,0.3323880930852658,0.204328640270571,0.012180793724421,0.0039064175057051,0.0116554732479684,0.3472448454013676,0.4424524774292803,0.0103079165089854,1.0,0.6862172710684361,0.3637078846085658,0.1340283157393445,0.9817958989656178,0.0,0.5099221801882807,0.0154954113611465,0.0518279582595517,0.9952000289379578,0.0,0.0174068194423605,,,0.0,0.0349585574932468,0.4852885516559901,0.2408897288259598,CC[N+](=O)[O-],2,1.837624309,CC[N+](=O)[O-]
2430,0.5742341419902963,0.9378264826821376,0.0724123597062491,0.2485642206132764,0.6335291470933138,0.1562972581709127,0.0086932458364291,0.1513418112247502,0.3488879906854237,0.4038804702919698,0.2644832032253054,1.0,0.5415858914580519,0.3599507326568589,0.1314793103086367,0.9630543689217334,0.1009974700791426,0.4161413751100137,0.0656992510910363,0.1943965993975377,0.8568136715029949,0.0347119811141444,0.0878954224512323,0.1701975555009557,0.4099544086328304,0.0130272794573251,0.0348954197057286,0.4878901158648587,0.0242195133613526,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,2,2.770076975,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(OC)CC(C)C(=O)C(C)C(O)C1(C)O
7331,0.5736737549016862,0.9373376585137868,0.02182149290366,0.2568244045233251,0.373877007877991,0.0118621935246749,0.0075834005914384,0.0232148110810282,0.3490880691240045,0.3249546229919079,0.075693712877815,1.0,0.5406035058105236,0.3603978374875058,0.1171558457020399,0.9655371245154112,0.0,0.5254286720477437,0.0197984949982938,0.0765524398658402,0.8556386868002109,0.0219780219780219,0.0180385207924272,0.0182557251738753,0.0145070877644708,0.0055535885681167,0.0348050447445206,0.4880210968177757,0.1921237750876472,CC1(C)CC(=O)C(N)C(C)(C)N1,2,2.267314599,CC1(C)CC(=O)C(N)C(C)(C)N1
8838,0.4422705752612188,0.728159006829266,0.0104119242265286,0.2988617076860134,0.4383096322816346,0.0235816948864559,0.009135363136003,0.0127756549743119,0.3470563557562363,0.4119116858762043,0.1152692888959659,1.0,0.4454680994001113,0.3588628318095617,0.1128000238114136,0.957842396866888,0.0,0.4141431179060273,0.0094466694204486,0.0243809785274503,0.8565238175080697,0.0,0.0122944341214033,0.0423871896347327,0.0145070877644708,0.0,0.0348392992242819,0.4879542768823586,0.0,C=C(C)C(=O)OCCCCCCCCCCCC,3,1.463483322,C=C(C)C(=O)OCCCCCCCCCCCC
3400,0.1327428136574351,0.7051645418148973,0.0,0.2798176208130365,0.2985561108916494,0.0,0.0093918532347779,6.257541731269304e-05,0.341845813454227,0.2419025514151973,0.0285147803335563,1.0,0.3783626748292641,0.3587356040377191,0.1421541392173982,0.9573297973695468,0.0,0.6432109201324122,0.0,0.0,0.4559777083759621,0.0063445084526332,0.0,0.0511884289605477,,0.0148095695149779,0.0023228591832537,0.78819748268245,0.0,C=CC1CC=CCC1,2,1.625414429,C=CC1CC=CCC1
4904,0.439426022996517,0.9352013935183824,0.008008867950672,0.2663877510244859,0.3509810808940965,0.0126340903972739,0.0096108230371892,0.0108867060429725,0.3418141748014878,0.2688132173646941,0.0579548632381597,1.0,0.4381044047802315,0.3585023047973262,0.1178610781917557,0.956185445325002,0.0055595223406923,0.6067554739887226,0.0072663924857671,0.0,0.7121624412424515,0.0,0.0056484935937131,0.0220629595605014,,0.0,0.0347353685006369,0.4883122710917696,0.0,C=CC(C)(O)CCC=C(C)C,2,1.742629416,C=CC(C)(O)CCC=C(C)C
7579,0.5731635638345105,0.9363968335430264,0.004762564579663,0.0239452532190201,0.3164778794802535,0.0,0.6410393159665979,0.0167127838182195,0.3524333037061455,0.2626524638422836,0.0580554428743223,1.0,0.5063863018080526,0.3673524003733494,0.1395070683047407,0.4900448265729223,0.0163487996371143,0.5980318829191253,0.0043210430847147,0.0,0.5691551572144393,0.0,0.0201017144947437,,,0.0,0.1399383633158366,0.5358604174304167,0.130913951014942,C[Si](C)(C)N[Si](C)(C)C,2,2.280012048,C[Si](C)(C)N[Si](C)(C)C
6093,0.574152864072665,0.9398501938580596,0.0298620321067321,0.0316617692196655,0.4437577714354499,0.0208265225705754,0.1359313911406224,0.0347438529722256,0.3457171391490519,0.3898622678251535,0.0205244918101572,1.0,0.640654220757233,0.3571793356735998,0.1581609091889667,0.8461277914908923,0.0099489743934044,0.4742499713842358,0.0301036260124638,0.1356570251646073,0.8550191612974585,0.0154168328399009,0.0377035777950115,0.0968676159916614,0.0239506741958061,0.0052359735152472,0.174550866470961,0.4879906567014654,0.2045267164994914,CCN(CCNS(C)(=O)=O)c1ccc(N)c(C)c1,1,2.831527449,CCN(CCNS(C)(=O)=O)c1ccc(N)c(C)c1
10313,0.4431157952548132,0.9678420992251784,0.0478592212830816,0.2301763094629122,0.5590239564783338,0.1068181777802038,0.010056637023713,0.0731991881113546,0.3468282116003369,0.4038511023412238,0.1336392506529743,1.0,0.5518710857361043,0.3582684024145054,0.1705787832012255,0.954995853869276,0.0584528437347254,0.410595541314218,0.0434223523284423,0.116758406506497,0.8572693852383896,0.2293855024790939,0.0564891248699475,0.1762811965332452,0.1548230719241138,0.144823275664944,0.0348898834681221,0.4878634940678791,0.0,CC(=O)OC[C@]12C[C@H](OC(=O)CC(C)C)C(C)=C[C@H]1OC1[C@H](O)C(OC(C)=O)[C@@]2(C)[C@@]12CO2,0,5.237513019,CC(=O)OCC12CC(OC(=O)CC(C)C)C(C)=CC1OC1C(O)C(OC(C)=O)C2(C)C12CO2
749,0.5737683687270574,0.714260436890982,0.0095251291593261,0.2791856843826278,0.4669529144104017,0.0,0.0109304738095344,0.006170181927118,0.6191448674441773,0.321602463557821,0.0563790003980231,1.0,0.4760734024146611,0.3574124379578883,0.1850720862199947,0.950971012423888,0.0,0.5928338577454726,0.0086420861694294,0.1010743861708717,0.5917556961866994,0.0230495558237507,0.0137194662401137,0.201055214005571,0.024323623532864,0.0352416337297921,0.0174707711789873,0.5356425436638074,0.1291217384563841,c1ccc(Nc2ccc(NC3CCCCC3)cc2)cc1,2,1.881446613,c1ccc(Nc2ccc(NC3CCCCC3)cc2)cc1
2070,0.5747604006834532,0.9365674994941472,0.0260575229121716,0.2503568683904341,0.5092474588644867,0.0369876821563288,0.0117707635129556,0.0525670801366921,0.3524454884949763,0.3670830501129954,0.064918385293962,1.0,0.564572413209756,0.3565116851356054,0.1806546037734086,0.9465632701312946,0.011618231437381,0.3751500048544275,0.0236418167777159,0.1057364132893302,0.8535884352884603,0.0656410017901102,0.0325082581138119,0.2747841983568926,0.1171252952443318,0.0388092809157906,0.0347657444627026,0.4881915578512165,0.1076883908147493,CCC1(O)CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12,2,2.75643197,CCC1(O)CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12
10389,0.4414684702829197,0.7069577347932752,0.0104119242265286,0.0535458980638196,0.2911396765264202,0.02248664393561,0.1357683335727,0.0134787460572355,0.347337652507924,0.3986801176904077,0.0292568759261472,1.0,0.5664002998023463,0.3619096973097689,0.1108196039746163,0.8684172297004177,0.0079684140442456,0.5198159684776082,0.0178768341085828,0.0291569930313105,0.8541262131144176,0.0,0.0185614694618687,,,0.0,0.1650761139538462,0.4881490146509232,0.0,CCCCO[PH](C)=O,2,1.832927039,CCCCO[PH](C)=O
1038,0.575115802591508,0.7585900185523737,0.0074585799402205,0.3218526896265355,0.5212077224218834,0.0,0.0122154071035185,0.0414583632209463,0.3523914414483496,0.3325162152201156,9.134120781371808e-05,1.0,0.4877382663668489,0.3563715336259077,0.2001225295658387,0.9457876845822714,0.0,0.4634264230295328,0.0067671198433936,0.2039211314878128,0.7164084017785688,0.0263286309680196,0.0197040201312986,0.3552346779303802,0.0907628088990694,0.0181379443109865,0.0176014667732137,0.5353311344207115,0.1373672560986769,CN=C1C=CC(=C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)C=C1,1,2.937327209,CN=C1C=CC(=C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)C=C1
11679,0.5740465655507505,0.940984161802593,0.0228072606346127,0.0322156437113309,0.412529281074012,0.0320905086442613,0.1359166060303512,0.0264062998857878,0.3457516574710083,0.4499056832263028,0.0277482026646801,1.0,0.6576440327320513,0.3574484630266454,0.1836408908114398,0.8461935132018888,0.0100431069485116,0.4724068562231829,0.023702878899445,0.0821443723099485,0.8550251642592662,0.0078926759647591,0.0310114188972664,0.0812565659805728,0.0072535438822354,0.0060459814369954,0.1745516899509062,0.4879633835539209,0.0889421512537474,CCN(CC)c1cccc(S(=O)(=O)O)c1,3,1.4870853469999998,CCN(CC)c1cccc(S(=O)(=O)O)c1
10321,0.5887978432737724,0.9417986696741656,0.1180031275361744,0.0320178069591317,0.6357158108065813,0.1199959129821339,0.1360000844050497,0.0626378762143103,0.3449565418620314,0.4714676560980899,0.0073150520623366,1.0,0.7510877190844374,0.3566873253807479,0.2924906790848063,0.8460925501228113,0.0675454466053167,0.5389661064243572,0.1160934609651406,0.0741006156281792,0.8563371122791398,0.0744486000849309,0.1232561644300297,0.5095942719119703,0.2918710436927394,0.0297163827398557,0.17457049732109,0.4878236837825012,0.1420480905706824,Nc1ccc2c(c1)C(=O)/C(=N/Nc1ccc(-c3ccc(N/N=C4/C(=O)c5c(N)cc(S(=O)(=O)O)cc5C=C4S(=O)(=O)O)cc3)cc1)C(S(=O)(=O)O)=C2,3,2.073974536,Nc1ccc2c(c1)C(=O)C(=NNc1ccc(-c3ccc(NN=C4C(=O)c5c(N)cc(S(=O)(=O)O)cc5C=C4S(=O)(=O)O)cc3)cc1)C(S(=O)(=O)O)=C2
9405,0.5776084132081081,0.9378580995385144,0.0432193828064688,0.0157235498777703,0.4227896517377902,0.0223844605761725,0.1437061298545771,0.0295516393481703,0.3513600679072283,0.3791801447450266,0.0085801761209257,0.8943922351887038,0.8415333797747162,0.3636888336894586,0.2215438796162958,0.8235003367759098,0.0056513233957859,0.5259839390039494,0.0633501553492214,0.0622072743309023,0.8535452526268704,0.0161929921688284,0.0636746994880383,0.0186176349090376,0.0217606316467063,0.0024334605870882,0.1749161523964026,0.4882532922146503,0.3722680368581045,COP(=S)(OC)SCc1nc(N)nc(N)n1,2,2.296886019,COP(=S)(OC)SCc1nc(N)nc(N)n1
10327,0.602415891942403,0.942187156514426,0.1238187612581404,0.032016615878097,0.6329705338067313,0.1520864216263953,0.1360414815391525,0.0701010348911688,0.3449565391665443,0.473315833332859,0.0319790490725542,1.0,0.7819491955041602,0.3559431662656587,0.3009908386688537,0.8460894255242958,0.0879362416862564,0.5314690112183721,0.1243799500727356,0.1017552622828145,0.8565809844776343,0.0581301162799555,0.1418663301803652,0.419966806252488,0.3086566565763144,0.0242779072441714,0.174579889200354,0.4878236837851695,0.1261505859483607,CC(=O)Nc1ccc(S(=O)(=O)O)c2c1C(=O)/C(=N\Nc1ccc(N=Nc3ccc(S(=O)(=O)O)cc3)c3ccc(S(=O)(=O)O)cc13)C(S(=O)(=O)O)=C2,2,2.192993734,CC(=O)Nc1ccc(S(=O)(=O)O)c2c1C(=O)C(=NNc1ccc(N=Nc3ccc(S(=O)(=O)O)cc3)c3ccc(S(=O)(=O)O)cc13)C(S(=O)(=O)O)=C2
2416,0.4428891732528988,0.958550612796036,0.072380688453849,0.2351976714137366,0.6449242840491333,0.1570691550435117,0.0103357978637471,0.1250277990510626,0.3490548625433257,0.4190479059777264,0.2910465754145001,1.0,0.52965983721814,0.358416534470845,0.1524826829140329,0.955724851421745,0.0788180739444244,0.4193374418559423,0.0656705159749285,0.1345389845863717,0.8566891212605688,0.1622460943079494,0.082885560534574,0.4640620906119499,0.338967133814106,0.1130114682954793,0.0348923011363878,0.4878930019854026,0.0,C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@]5(C)[C@H]6CC[C@]7(C)[C@H](C8=CC(=O)OC8)CC[C@]7(O)[C@@H]6CC[C@@H]5C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O,0,4.507969435,CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CCC5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)CC(O)C1O
1433,0.5742013160506036,0.7079743814666012,0.0095251291593261,0.2700697931074739,0.3663109788741753,0.0,0.1358644694849754,0.0184626540690826,0.3490819113592248,0.3051339400431567,0.0409576424125007,1.0,0.5240272234563631,0.3612868716722348,0.1153362246011588,0.8453301976111686,0.0,0.6218200667862415,0.0201684596181821,0.0572634389105794,0.5897870991735454,0.0,0.0187827660859523,0.0359502577422781,0.011514283189158,0.0,0.1745121553302396,0.5356361026770905,0.2036318051868614,CC(C)CNC(=S)NCC(C)C,2,2.371852579,CC(C)CNC(=S)NCC(C)C
1830,0.5739609888525565,0.9412101881418552,0.0491379480987351,0.0312369797935096,0.4501575073636934,0.0831783617881123,0.1360114361910018,0.0755041084039989,0.3449387317533346,0.4291979941219221,9.134120781371808e-05,1.0,0.7384927118169428,0.3639229553512285,0.1798309554991136,0.845938487518923,0.0300351882904276,0.527152475021724,0.053612542878181,0.0572634389105794,0.8561389849985899,0.0,0.0746934755198029,,,0.0,0.1745700109719253,0.4878245510891142,0.071281505748797,CS(=O)(=O)OCCN(CCOS(C)(=O)=O)S(C)(=O)=O,1,3.053607218,CS(=O)(=O)OCCN(CCOS(C)(=O)=O)S(C)(=O)=O
10025,0.5748928155783142,0.7592648892003653,0.0422415328886161,0.0854313646447414,0.502746062971069,0.0505363615890956,0.1405034687059514,0.0307874826773449,0.3524454746096426,0.3681370684034376,0.0570002174260827,1.0,0.7095684265203142,0.3578690705899924,0.2296742334047674,0.8291648378478876,0.0,0.5363794793360321,0.0655879025161185,0.1532315424442235,0.7156602124319205,0.0333500714273318,0.0567098022006736,0.156164404025769,0.0978021488629163,0.0070247956250888,0.1757304999529049,0.4882607287727676,0.100157044763703,Cc1ncc(CSSSCc2cnc(C)c(O)c2CO)c(CO)c1O,2,2.270215023,Cc1ncc(CSSSCc2cnc(C)c(O)c2CO)c(CO)c1O
550,0.4423046183825354,0.7078140150284686,0.0104119242265286,0.3052228465685158,0.3133655797735309,0.0235816948864559,0.0065346569665503,0.013284044807376,0.3490255823116599,0.3895298262148379,0.0482058353433089,1.0,0.4928210976876827,0.3613750161363216,0.1117964503739083,0.970157560850666,0.0,0.4054765382922417,0.0094466694204486,0.0280895348853616,0.8565141330345781,0.0,0.0118298711054353,0.0233287394257254,,0.0,0.034840588219575,0.4879505501470003,0.0,CCCCCC(=O)OC,2,1.512399068,CCCCCC(=O)OC
10182,0.9961877114394248,0.9378595056230332,0.00730814149132,0.015723096108481,0.4193895065387268,0.0549715180645456,0.143706146423939,0.0192356453485192,0.3515767545201504,0.4491599259226133,0.029998971518738,0.8861099234639856,0.7942885015942273,0.3597684128576083,0.2021667394237635,0.8235005815307784,0.0174705533258758,0.5301341937555,0.0307681255724573,0.0532568719594996,0.9959992551935748,0.0,0.0497217413297778,0.0297347368891403,0.0145070877644708,0.0,0.1749161533824664,0.4131632281454603,0.0,CCOP(=S)(OCC)SCCC(F)=C(F)F,2,2.63564315,CCOP(=S)(OCC)SCCC(F)=C(F)F
2481,0.4434153461613035,0.9377620779949442,0.0528593202557453,0.031056817001503,0.5245564037379102,0.0934005651655366,0.1357850223086127,0.0198492817575011,0.3486662478955266,0.5787104080792151,0.0394734512273189,0.5786987358680682,0.6470811346507677,0.3566016449651842,0.2186858639574568,0.8694964631899483,0.015529392925784,0.468900265214867,0.0550061960094107,0.0,0.8546263062174593,0.0188198835219952,0.0607862178181617,0.2732653442923673,0.0726556814345314,0.012091962873991,0.1650939699984335,0.4879307866207848,0.0,CC/C(=C(/CC)c1ccc(OP(=O)(O)O)cc1)c1ccc(OP(=O)(O)O)cc1,2,2.155,CCC(=C(CC)c1ccc(OP(=O)(O)O)cc1)c1ccc(OP(=O)(O)O)cc1
2403,0.4424360127688367,0.746343547061132,0.0324867871493893,0.333372183499188,0.5532440070309479,0.0715169815319668,0.0115305842817243,0.0371415592072037,0.3472034522001603,0.4589518176233008,0.0409576424125007,1.0,0.5286706772879272,0.3570144725654253,0.2036746680575558,0.9488545466546116,0.0124829422817768,0.3837612450703817,0.029475045347605,0.0265388823119662,0.8559239359535158,0.0222733964948232,0.0373928077612817,0.3366537988979812,0.0920145684097028,0.0112819549522427,0.0348528533230667,0.4879031389242008,0.0,CC(C)=CCOc1ccc(/C=C/C(=O)c2ccc(OCC=C(C)C)cc2OCC(=O)O)cc1,3,1.653724679,CC(C)=CCOc1ccc(C=CC(=O)c2ccc(OCC=C(C)C)cc2OCC(=O)O)cc1
12163,0.439913390210497,0.9364547740137258,0.00365407074566,0.2358203238714054,0.4068816629078183,0.011719501361781,0.0667019427129022,0.0319590427546436,0.3524195847376243,0.3487998853907853,0.0271524931182203,1.0,0.6906498355061998,0.3626956622375578,0.3860416737533966,0.9753385195009068,0.0182032729617959,0.4980778358262364,0.0033153140209407,0.0,0.8532395620228489,0.0,0.0513843160349351,0.0298114743736508,0.0036267719411177,0.0,0.2040701279021208,0.4882404185701215,0.0,ClC(COCC(Cl)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl,2,2.017282902,ClC(COCC(Cl)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
1365,0.574055714698541,0.74239269594106,0.0080405392030721,0.2921307633181456,0.4128274378791018,0.0118621935246749,0.0660245126761499,0.0180856690648201,0.3253461732917826,0.3639370453088814,0.0192231771562905,1.0,0.6111215599197786,0.3565208009697061,0.2369622074650251,0.9465129351028072,0.0,0.5183489967247429,0.0072951276018749,0.024880933399369,0.8556511475353523,0.0051802694592421,0.0187312902186437,0.1044014810100192,0.0217606316467063,0.0069812980203296,0.2040017832034082,0.4880208261989486,0.0912459236880057,C#CC(C)N(C(=O)CCl)c1ccccc1,2,2.277554365,C#CC(C)N(C(=O)CCl)c1ccccc1
9368,0.5769664983652596,0.7522567650386794,0.0198301629090045,0.2185759214579154,0.4625441480792647,0.0235816948864559,0.4200767246791173,0.0060968568336358,0.3253568460510252,0.3972734976540872,0.0671547947604707,1.0,0.6388642640591052,0.3572302847397995,0.25120223505512,0.8652752125598951,0.0,0.4465880501200679,0.0179917745730141,0.0280895348853616,0.8566121452964841,0.0166750357136659,0.0301060030640223,0.1433834042802926,0.0673185671052542,0.0045344860777466,0.99996509502485,0.4879542113956846,0.0541373229333875,CCCCCCCC(=O)Oc1c(I)cc(C#N)cc1I,1,3.4177023930000003,CCCCCCCC(=O)Oc1c(I)cc(C#N)cc1I
8931,0.4422691217324588,0.7078504253588974,0.0104119242265286,0.3109225026512377,0.3133655797735308,0.0235816948864559,0.0082368330995703,0.0127756549743119,0.3417161883983379,0.4120995598676271,0.0292568759261472,1.0,0.511553798562162,0.3596653641454435,0.1359822208111756,0.961740466993556,0.0,0.4139864457668377,0.0094466694204486,0.0265811120099755,0.8565191788924104,0.0,0.0121846750061804,0.0233287394257254,,0.0,0.0348392546601771,0.4879544095793491,0.0,C=CC(=O)OCCCC,2,1.585475978,C=CC(=O)OCCCC
6363,0.5741385103585024,0.7282935649989297,0.0092915536728755,0.320559086633003,0.3564702122510518,0.0126340903972739,0.0106790639446766,0.0256438682279034,0.3526738895176667,0.3016416966504218,9.134120781371808e-05,1.0,0.5423743605900272,0.3574511079265739,0.162199405706802,0.9510923197187608,0.0,0.4713189534697261,0.0084301646881341,0.0843445057924737,0.7127972962949385,0.0051802694592421,0.0126380799450192,0.0490511187960401,,0.0069812980203296,0.0347353094975833,0.488312225705694,0.1192488253834913,CN(CCO)c1ccccc1,2,1.727791206,CN(CCO)c1ccccc1
7616,0.5732457691069717,0.7353239364942485,0.0183099427938003,0.2730332802052992,0.3566592993364288,0.0126340903972739,0.0109483327338206,0.0113322940782298,0.35288485871014,0.3070542821132908,0.0282301094585504,1.0,0.5423743605900272,0.357243086838189,0.162199405706802,0.9500230392506708,0.0060587090966886,0.6104610690302641,0.0166124889998383,0.0264315859727644,0.711307297267206,0.0051802694592421,0.0114112463458498,0.0759714242132235,0.0345428495674741,0.0069812980203296,0.0347353390876785,0.4883122215209734,0.0960843627399457,C[C@@H](N)[C@@H](O)c1ccccc1,2,2.006391373,CC(N)C(O)c1ccccc1
8554,0.5741482977678547,0.7482216667216065,0.0184524634296007,0.2981323011382482,0.4764277895925672,0.0354438884111308,0.066027428859126,0.0256834351528663,0.3488936933798728,0.412207989949489,9.134120781371808e-05,1.0,0.6458172670426007,0.3570099159012171,0.2804123102603141,0.9487858702672892,0.0,0.3940436545261003,0.0167417970223235,0.1014821512705185,0.8558580450835189,0.0393674135888403,0.0315342798735084,0.2377515285845141,0.0903420413050468,0.0147943527647871,0.2040017866196084,0.4879711635374201,0.0635240818290441,CN1C(=O)COc2cc(C(=O)c3ccc(Cl)cc3)ccc21,2,1.935549009,CN1C(=O)COc2cc(C(=O)c3ccc(Cl)cc3)ccc21
11440,0.58184480460357,0.7465468041065859,0.046928878243829,0.3326417735099319,0.4658097027492893,0.036995677846116,0.0109194055680338,0.0151784905439973,0.3468509028433713,0.4834124943905317,9.134120781371808e-05,1.0,0.7117493973113683,0.3573908659518204,0.2756859808249693,0.9508805309861498,0.015418832912041,0.5245646200960977,0.0425782582927748,0.0514198157113353,0.9953577454023976,0.023642975032661,0.0489407605084691,0.167951697264695,0.0447012572688559,0.0112819549522427,0.0349790024175296,0.4852275402270125,0.1912857453591407,O=[N+]([O-])c1ccc(Nc2ccc(O)cc2)c([N+](=O)[O-])c1,3,1.439636563,O=[N+]([O-])c1ccc(Nc2ccc(O)cc2)c([N+](=O)[O-])c1
2207,0.6024032234954888,0.940985580907406,0.0325936776262396,0.0322152761888122,0.473125290743315,0.0320905086442613,0.1359166632034523,0.0274230795519159,0.3457418871310288,0.4497986855050391,0.0073150520623366,1.0,0.7003594146357919,0.3574269842700102,0.2346948225608733,0.8461931804153632,0.0100431069485116,0.463762999275324,0.032582029776764,0.0865446392749989,0.8550266754593544,0.0182532148832433,0.0442444512161207,0.1444189948129345,0.0191754998287492,0.012091962873991,0.1745516929177496,0.4879630604659375,0.1821593002730158,CN(C)c1ccc(N=Nc2ccc(S(=O)(=O)O)cc2)cc1,1,3.706659474,CN(C)c1ccc(N=Nc2ccc(S(=O)(=O)O)cc2)cc1
6544,0.574519929863681,0.935211287267816,0.0166313664165957,0.1202000730413752,0.510994897915965,0.0353011962482369,0.1355421527857454,0.040944694869306,0.349077203995654,0.474546073370429,0.096594877665074,1.0,0.5816313558920633,0.3572206565603189,0.1570936595953154,0.85218530210385,0.0,0.3877972545139656,0.0241770083152242,0.1936067073423202,0.8566552673873195,0.0514704013165773,0.0403488489076986,0.1141329384075601,0.0456588129002588,0.029405360275171,0.1745026609839844,0.4879385783140448,0.1034923709643693,CCCCN(CCCC)SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2,1,3.604984483,CCCCN(CCCC)SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2
3856,0.5740776310251621,0.9410178401069568,0.0435202597042696,0.0319093996964386,0.507623290522749,0.0570423078543052,0.1359210958931155,0.0330003867138729,0.3455621588078256,0.4429194843927872,0.0262640114794983,1.0,0.6812580745384259,0.3572308685480075,0.2320209521981257,0.8463195814334613,0.0158740208224964,0.4162757150764338,0.0424956448339648,0.0572634389105794,0.8557702819512346,0.0272895286974687,0.0497343140151559,0.2303799908876832,0.0911474096230867,0.0236830870335177,0.174550972008225,0.4878743559902752,0.0979529352766949,NS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccccc1,3,1.810931005,NS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccccc1
8009,0.5741181641763669,0.7287663351343131,0.0164571745283952,0.3342728946281057,0.4446567295638199,0.0235816948864559,0.0107079239920359,0.0265785195133967,0.3415600831135741,0.463656071394777,9.134120781371808e-05,1.0,0.581879454895872,0.3574383164553458,0.1846760655607587,0.9509902135839712,0.006048062309157,0.4618448920160932,0.0149314847075303,0.1129762252477634,0.8566161749081931,0.0094099417609976,0.0258457971699878,0.1040806954797209,0.0140064392381388,0.0060459814369954,0.0348394473645626,0.4879538645147341,0.1404632486914179,C=CCN(CC=C)c1ccc(OC(=O)NC)cc1,1,3.452962319,C=CCN(CC=C)c1ccc(OC(=O)NC)cc1
4688,0.574105931557803,0.9372879242450756,0.0258081117995209,0.2600644364630419,0.5096076463697121,0.0118621935246749,0.0078723509678917,0.0472621311052742,0.3490581415655191,0.3352177850093332,0.1797195236735591,1.0,0.4998911650944467,0.3604450450707863,0.1116425790095388,0.9659262915795528,0.0,0.5498077332436984,0.0234155277383667,0.2065102362471374,0.8556424585891428,0.0422344680538519,0.0323288022349982,0.08467811818719,0.011975337097903,0.0157079205457417,0.0348051681711047,0.4880206067339054,0.1915215638482885,CC1(C)CC(NCCC(=O)NC2CC(C)(C)NC(C)(C)C2)CC(C)(C)N1,2,1.943009071,CC1(C)CC(NCCC(=O)NC2CC(C)(C)NC(C)(C)C2)CC(C)(C)N1
3427,0.4426932009275139,0.7287963879216137,0.0281319899443773,0.3212652951942949,0.4570698132077403,0.0706023924964739,0.0092455028584991,0.0522039270940157,0.346767300136681,0.4160728826663382,0.0205244918101572,1.0,0.5525802399274334,0.3588567003910449,0.1565886181442971,0.9578133688471244,0.0118500928581839,0.4164143078340143,0.0255239668827786,0.0487619570549006,0.8568969105974691,0.0,0.0378501221364688,0.0575866960708789,0.0166257686866178,0.0,0.0348649177677704,0.4878635255736954,0.0,C=C(C)C(=O)OCCOCCOCCOC(=O)C(=C)C,3,1.456814325,C=C(C)C(=O)OCCOCCOCCOC(=O)C(=C)C
7076,0.9965226678899806,0.9361496615410078,0.0206021496862566,0.275386075214497,0.3729507836206603,0.032587057488373,0.0109254774567598,6.257541731269304e-05,0.3530956904043471,0.4650624420230506,0.009205005846731,1.0,0.7107149718834174,0.3572214421429143,0.227510944895376,0.9500127428764388,0.0116527067245972,0.6340286384559626,0.0186921930281424,0.0497618667987381,0.9966157543732896,0.0149541498338411,0.0284790757004079,0.0805538278430993,0.0217606316467063,0.0052359735152472,0.0608762871085722,0.413188705568683,0.18297686428238,Nc1cc(N)cc(C(F)(F)F)c1,1,2.666076861,Nc1cc(N)cc(C(F)(F)F)c1
9380,0.5741054422913938,0.7131604865043352,0.02547556364932,0.3424481969173578,0.3865517824432876,0.0235816948864559,0.0106896048728741,0.0128381369945939,0.3473367163304701,0.3965098305799089,0.0103079165089854,1.0,0.6320268772163063,0.3574388502015064,0.1863272164457496,0.9509911486203037,0.0059863973747327,0.3794118839555299,0.0231138090192345,0.024880933399369,0.8556584311867812,0.0103605389184842,0.0243710604304155,0.0870569235945622,0.0140064392381388,0.0060459814369954,0.0348069702063034,0.4880095391019454,0.1767436338120961,CCOc1ccc(NC(N)=O)cc1,2,1.797133808,CCOc1ccc(NC(N)=O)cc1
10038,0.5959612174427857,0.9361313798313388,0.0201666699657554,0.2529747391642293,0.4743098162961694,0.0126340903972739,0.0660693198701226,0.0263202709174498,0.3529693885897662,0.3475832620070472,0.0581377397694748,1.0,0.6508505699704532,0.3572406836868029,0.2107815253194699,0.9497452328839032,0.0060587090966886,0.5029367072478892,0.0182970851816597,0.0439456013476431,0.7338587530673555,0.025602933929826,0.038183224963129,0.143327504159581,0.0562755487149115,0.0089825311819612,0.2040105790275582,0.48831206868874,0.1848398929999709,CC(C)(C)C(O)C(Cc1ccc(Cl)cc1Cl)n1cncn1,2,1.914135482,CC(C)(C)C(O)C(Cc1ccc(Cl)cc1Cl)n1cncn1
2627,0.5959021373841058,0.9378705514435344,0.0284289079356281,0.0212420282004849,0.4637545362124878,0.0452961922260398,0.1429066514552691,0.0299859155529618,0.3490087026078727,0.4916341091387868,0.0397479994135888,0.8594836592080185,0.7369667281538855,0.3591683230878725,0.183949224704443,0.8269888301654177,0.0121868409716472,0.3829046160081901,0.0408433756577647,0.0824839802612221,0.8557998361634697,0.0166750357136659,0.058899328762893,0.0312017366365502,0.0359936997481002,0.0031415841091483,0.1748346645214802,0.4879887432000952,0.1282046982890738,CCOP(=S)(Oc1c(OC)cnn(C)c1=O)OC(C)C,0,4.11,CCOP(=S)(Oc1c(OC)cnn(C)c1=O)OC(C)C
1293,0.5957500049403499,0.7558023954424139,0.0170510105108968,0.2980230126331663,0.4793470912063113,0.0,0.0660274338347138,0.0207616073826925,0.3548187908967132,0.3602038455294303,0.0097486974477096,1.0,0.6082247414969917,0.3569983620069525,0.297562523563378,0.948850345642075,0.0,0.5126867496078796,0.0154702681345521,0.0706502983327036,0.7344800083729065,0.0379818639085195,0.0339281130730817,0.2534833078383113,0.0936448175713002,0.0190010142839723,0.2040017864996051,0.5276571393008997,0.2511628201412986,Clc1ccc2c(c1)C(c1ccccc1)=NCc1nncn1-2,2,2.071506438,Clc1ccc2c(c1)C(c1ccccc1)=NCc1nncn1-2
3390,0.4395928835782823,0.7194988029674474,0.016017735901344,0.3455183867503401,0.3207102610655415,0.0252681807945478,0.0109668660609294,0.0103867997195363,0.3545202965712821,0.3638187429843934,0.0103079165089854,1.0,0.5463669036353905,0.3572031062469828,0.2014260702296634,0.9497530423347526,0.0,0.6198662575394265,0.0145327849715342,0.0265388823119662,0.7123826000273243,0.0179449798006093,0.0116111755227063,0.0805538278430993,0.0217606316467063,0.0052359735152472,0.03474465338862,0.4882608159879829,0.0,Cc1cc(O)cc(O)c1,2,2.167565796,Cc1cc(O)cc(O)c1
5811,0.5959611416683217,0.9368195353112716,0.0246679467131178,0.2666065467758052,0.4793936112811434,0.0343675026457437,0.0115233473051302,0.0283453467400782,0.6253233376627976,0.3971576184972348,0.0277625620522294,1.0,0.6429852358592677,0.3567641493178767,0.2296293852686718,0.947656883854798,0.0057442031551818,0.3764141553159014,0.0223810635584849,0.0235634225427433,0.8558018641033642,0.052470701052402,0.0411768645064998,0.1339696922956547,0.0274166778706938,0.0276584410464772,0.0348146174204933,0.4879882106177429,0.184646147917979,c1ccc2oc(C3(Cn4cncn4)OCCCO3)cc2c1,2,2.455306338,c1ccc2oc(C3(Cn4cncn4)OCCCO3)cc2c1
4685,0.9956565153639836,0.7557323741324949,0.0303608543320334,0.2957517113080197,0.5079292804887307,0.0353586364180732,0.0660274934380125,0.0298817125794776,0.3252466727927131,0.426478926808009,0.0187556297499695,1.0,0.7127296208931022,0.356994395340705,0.2854598892560393,0.9488280394600616,0.0178191960695938,0.5013255605939309,0.027546200678867,0.0992820177879933,0.9951933662744036,0.0267467074888408,0.0435807490122687,0.2891942820466155,0.1603282347375736,0.0112819549522427,0.2040017882952038,0.4132595276167562,0.150229832690827,N#CCCN1C(=O)C(O)N=C(c2ccccc2F)c2cc(Cl)ccc21,2,2.009538304,N#CCCN1C(=O)C(O)N=C(c2ccccc2F)c2cc(Cl)ccc21
10847,0.5736908469428486,0.7527844825983071,0.004762564579663,0.3103029763033252,0.4689595058579926,0.0,0.0121215199014694,0.0138029579361154,0.3527080162487268,0.3115034334344928,0.0285147803335563,1.0,0.443956439682137,0.3565228024896141,0.1988082435888252,0.9465071374864524,0.0,0.5752231995430908,0.0043210430847147,0.0,0.6014648229891355,0.0216396650564988,0.0061862304336301,0.3089575239844535,0.0847490548143754,0.012091962873991,0.0174679866611242,0.5356694525839407,0.0582221504905635,CNCCC=C1c2ccccc2CCc2ccccc21,2,2.719885672,CNCCC=C1c2ccccc2CCc2ccccc21
3498,0.4422695896313116,0.7265062489891825,0.0104119242265286,0.2899758376014499,0.3657742701286567,0.0235816948864559,0.0096859217804652,0.0127756549743119,0.3490421603182262,0.3927046436046892,0.0307410671113289,1.0,0.4924846045054522,0.3583842007311215,0.1426021339562097,0.955604875037879,0.0,0.4151038095746391,0.0094466694204486,0.0,0.8565195545577232,0.0,0.0122759377721564,0.0305499699643194,0.0145070877644708,0.0,0.0348392696028316,0.4879543659831354,0.0,CC=CC=CCOC(=O)C(C)C,3,1.350857671,CC=CC=CCOC(=O)C(C)C
5484,0.4394260155655407,0.9395064941802784,0.008008867950672,0.2396238818782034,0.3636673669253124,0.0126340903972739,0.0093454404641112,0.0108867060429725,0.3538310937816439,0.2662698854296214,0.0674293429467405,1.0,0.4381044047802315,0.358818887093667,0.1178610781917557,0.9577111860571502,0.0,0.6530987458720595,0.0072663924857671,0.0,0.7121625601562853,0.1238058237114407,0.0057549855332265,0.0511884289605477,0.0072535438822354,0.1589967706316316,0.0347353684401262,0.4883122711583132,0.0,CC1(O)CCC2CC1C2(C)C,2,1.876479758,CC1(O)CCC2CC1C2(C)C
3401,0.4413917473092918,0.7107030711563137,0.0067578534808685,0.3290110585380444,0.3198848875664945,0.0118621935246749,0.0109342873590271,0.0064171610508044,0.3417864823564189,0.3248050770299437,0.0095658209163945,1.0,0.4925330247672419,0.3572496355815979,0.2177811497644537,0.950058733099015,0.0,0.534050677777706,0.0061313553995079,0.0280895348853616,0.854609406916116,0.0063445084526332,0.005703853400214,0.0573864152797742,,0.0069812980203296,0.0348049474967461,0.488021272012446,0.0,O=CCc1ccccc1,2,1.889395692,O=CCc1ccccc1
2684,0.5732560399543509,0.7458708519842892,0.0207129990696569,0.2746833209345568,0.5088929895330204,0.0235816948864559,0.0109519690877561,0.0127128531765052,0.3473252679943358,0.3870577210836296,0.1342182483131277,1.0,0.4753007954125672,0.3572520938793507,0.1299690787425132,0.9500166880379902,0.0058633814946676,0.3813784107489455,0.0187927659345198,0.0,0.8556602207273163,0.0094099417609976,0.0182040484648898,0.1909584259691858,0.0391923478606474,0.0060459814369954,0.0348069425012755,0.4880098878763443,0.0411859949181594,CCCCCCCCC(CCCCCC)COc1ccccc1C(N)=O,2,1.914345079,CCCCCCCCC(CCCCCC)COc1ccccc1C(N)=O
6846,0.4406886982401201,0.7042511810401878,0.00730814149132,0.2908832313232043,0.3331048155923832,0.023439002723562,0.0660639859759972,0.0316666806605438,0.3524254269887916,0.3064104227071018,0.0195893969975152,1.0,0.6301908417243794,0.3636969341751433,0.1636995540771634,0.9812331901844312,0.0,0.5104894457693564,0.0066306280418814,0.0514471734594843,0.8539784523202437,0.0,0.0242548728841608,0.0210798956867775,,0.0,0.2040105687336998,0.4882011399910496,0.0,CC(OCCCl)OCCCl,1,2.7806331660000003,CC(OCCCl)OCCCl
2247,0.4409078380787683,0.9365533264838232,0.0109622122369801,0.2157856489832074,0.3368991526171019,0.035158504085343,0.6409257548279303,0.0436177802114538,0.3524228711194161,0.3170063957470081,0.0272983420170972,1.0,0.5687384944367522,0.3624292588910601,0.1323214296616947,0.491685332031,0.0053702705079187,0.492126988571169,0.0099459420628221,0.0933109114963534,0.8544958511553383,0.0,0.0240355785352283,,,0.0,0.1399038403775914,0.4881265687399967,0.0,COC(C)C([SiH3])(OC)OC,3,1.50208622,COC(C)C([SiH3])(OC)OC
8483,0.4425016888330098,0.74201976639536,0.0535600467150972,0.2640778444628326,0.3831097152510814,0.0868948390357194,0.0065647336487233,0.062943636453135,0.3470408883207392,0.4801677826125305,0.0271121381145933,1.0,0.6042011117545562,0.3613056271348576,0.1749660601082902,0.9693533156079434,0.0363994351864452,0.5532722879891874,0.0485946732278514,0.0,0.8559778538057968,0.0,0.0397611331129615,0.0247752386431558,0.0823457121221682,0.0,0.0348554118488098,0.4878977960196212,0.0,O=C(O)C(=O)C(O)C(O)C(O)CO,2,1.744044744,O=C(O)C(=O)C(O)C(O)C(O)CO
8852,0.5770353151044356,0.9374222928171408,0.0712682357132959,0.0312695297392176,0.4929891657324365,0.0836879647390972,0.135745633180636,0.0652016766478398,0.3487736555737697,0.5314211737259535,0.0363019469481683,0.7832099082513824,0.7879417500541225,0.3598680992661748,0.2290115838117661,0.8696085453863404,0.0441984928101157,0.5029055640468851,0.0681848386343635,0.0,0.8557244100653025,0.0782781376696353,0.0827375798737039,0.0850178556683512,0.1196864569740547,0.033318868715455,0.1650846317082113,0.4879595841988613,0.2281608135742229,O=c1[nH]cnc2c1ncn2C1OC(COP(=O)(O)O)C(O)C1O,3,1.5417953169999998,O=c1[nH]cnc2c1ncn2C1OC(COP(=O)(O)O)C(O)C1O
6477,0.5769673832093567,0.7425250769606083,0.0234842336546645,0.2692280438628329,0.5374726219745798,0.0353011962482369,0.0660276622563525,0.0060968568336358,0.3253582422693152,0.4111767052021466,0.038263808228407,1.0,0.5805079406098537,0.3572003033859651,0.2490310357354371,0.9496953161356776,0.0178577838079798,0.4115107455835564,0.0213070885939548,0.0463115495032625,0.8565734267008579,0.0273101298413936,0.0311389401586324,0.3411868912066544,0.1374446654481673,0.0190732608943206,0.2040017900422683,0.4879393640750818,0.0363280660882116,CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1,2,2.795139085,CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1
5846,0.5742753782975043,0.7408207786426648,0.0237653160197153,0.3204278403286685,0.5106914628525178,0.047020697610018,0.0111631967493164,0.0529052432642528,0.3491004321647197,0.395827659265158,0.0097486974477096,1.0,0.5828220061871573,0.3572428409347383,0.1827685576388845,0.9499427506220104,0.0,0.3761809776638615,0.0215621127494118,0.0816021877400204,0.8556978175012283,0.0222733964948232,0.0385609892110014,0.2028915858988635,0.0579935585454475,0.0112819549522427,0.0348128110243618,0.4879982238064576,0.0964248338248066,COc1ccc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc1OC,2,2.010346001,COc1ccc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc1OC
6135,0.574897363312046,0.7680326303568866,0.0260179338466715,0.3124027309332894,0.5037541969249972,0.0,0.0127284272863957,0.0101390340728975,0.3488589807252535,0.4320840659464204,9.134120781371808e-05,1.0,0.5700104446001886,0.355836440438992,0.3031378482419237,0.9432210035900548,0.0,0.5107327382839111,0.0236058978825811,0.1425221412695929,0.8558476554279146,0.0619002713907366,0.0259678871059756,0.3380071429425407,0.2329932800961804,0.0234281780683575,0.0348150069966075,0.4879712213410694,0.109420282701719,O=c1c2ccccc2[nH]c2cc3c(=O)c4ccccc4[nH]c3cc12,3,1.657275052,O=c1c2ccccc2[nH]c2cc3c(=O)c4ccccc4[nH]c3cc12
867,0.4428123937178003,0.93785871835445,0.0177200657178487,0.0307406586064649,0.3966193576880568,0.0448711045117825,0.1357304842429182,0.0379309923968981,0.351588962812508,0.5247736308530023,9.134120781371808e-05,0.8388921437142655,0.7632868460633767,0.3640721593533036,0.2150274212849615,0.869822316526634,0.007764696462892,0.5524496707697011,0.0196009410750525,0.0771707601892265,0.8550271115828231,0.0,0.0500569534452227,,,0.0,0.2040193654163415,0.4881070839593898,0.0,O=P(OCCCl)(OCCCl)OCCCl,2,2.555771919,O=P(OCCCl)(OCCCl)OCCCl
1533,0.5767709625532598,0.731682842148644,0.0209149033037075,0.3595711433522135,0.3902427678793402,0.011719501361781,0.007612843241382,0.0269812640857497,0.352726043744366,0.3878093350787268,9.134120781371808e-05,1.0,0.6724562914248231,0.3601421695702403,0.2396628984159741,0.96459054652475,0.0,0.3930550430503308,0.0189759522997072,0.0807582529490316,0.853594713393279,0.0197704806794818,0.0337000155928424,0.0565523906782405,0.0072535438822354,0.007816367674395,0.034757227263933,0.4882210270158311,0.3968815068698025,COc1cc(-n2ccnc2)ncn1,1,2.643894149,COc1cc(-n2ccnc2)ncn1
10879,0.5749352808550541,0.7316437521497485,0.0085472792414735,0.1177352324923538,0.3897342754882589,0.011719501361781,0.1356452715857631,0.0174604448578034,0.3548449703933826,0.3314115226034038,0.0183292040157764,1.0,0.6294361808769887,0.3572630600437048,0.2290284529856867,0.8493685966757082,0.0,0.5234199503628396,0.0168423699287009,0.024338748829441,0.8533593752893128,0.0167359490870049,0.0200890188099104,0.086805856851233,0.0239506741958061,0.0169158592662294,0.1745016958290555,0.4882403946974679,0.0976520344173482,CC1OCN=C(c2ccccc2)S1,2,2.469925394,CC1OCN=C(c2ccccc2)S1
8375,0.5890244948779182,0.703354277382776,0.0163463251449949,0.3199222525824891,0.2666720494210046,0.0,0.0035961085698522,0.0324965859004493,0.3524214474120867,0.221744977255429,9.134120781371808e-05,1.0,0.4983644216003113,0.3639553674296797,0.07122217041035,0.9831770380247148,0.0,0.5328407641136468,0.0148309118011529,0.0572634389105794,0.7117718881471279,0.0,0.0182931876698211,,,0.0,0.0183508998314063,0.5299748111440525,0.4919075572717254,CN(C)CCNN,2,1.689266766,CN(C)CCNN
6183,0.5734026526583633,0.5129937598890505,0.0315643619232368,0.3118891070787298,0.4054099697048289,0.035158504085343,0.0051624740787746,0.0533673569471081,0.3524254231373009,0.2923893634876255,0.0190403006249754,1.0,0.5607176530762595,0.3626838834463935,0.0977314744149411,0.9766582804546716,0.0,0.4937173891255185,0.0286381350909645,0.0578070073658518,0.8535649541932308,0.0,0.0311410465964693,,,0.0,0.0347725252617546,0.4881885721863137,0.1423532526973186,NCCCOCCOCCOCCCN,2,1.843353042,NCCCOCCOCCOCCCN
5476,0.4401374834700837,0.7164161860310275,0.0099210198143272,0.282985492610383,0.4064437311524579,0.023439002723562,0.0111886811528449,0.025760988313889,0.6343212030062471,0.3122935589295348,0.0370541652294952,1.0,0.5049650571239144,0.3570518283606999,0.1933714693909945,0.9490938347514296,0.0,0.5075991547178007,0.0090012751207772,0.0561790697707233,0.8535412641664503,0.0395409613589636,0.0126173664429064,0.1685058760776168,0.0287632497431238,0.0356651204669514,0.03476327235832,0.4881935626227248,0.0,c1cc(CC2CO2)cc(CC2CO2)c1,2,1.65709238,c1cc(CC2CO2)cc(CC2CO2)c1
4286,0.5751580982338902,0.7289345875114722,0.0051901264870642,0.2848461570080902,0.5181520729368264,0.0230189902985977,0.011225652931433,0.0067413735579888,0.3524254231467083,0.4492190490041309,0.1244590977295409,1.0,0.455246890608401,0.3570585422159345,0.1451814948683352,0.949122718362294,0.0,0.5082065436243568,0.0047089671521703,0.0819812683068584,0.8533595192957876,0.0157544502136308,0.0141350026399888,0.1957630784612805,0.0190096627068851,0.0130272794573251,0.0347526135138046,0.4882402651887747,0.0513836367953437,CCCCCCCCc1ccc(C(C[n+]2ccccc2)OCCCC)cc1,1,3.168597648,CCCCCCCCc1ccc(C(C[n+]2ccccc2)OCCCC)cc1
5082,0.9965237207022593,0.9361538503715,0.0178744630732991,0.2694268963253021,0.500419707358136,0.045221147885647,0.0660693950977548,0.0229865197488916,0.3530207082935379,0.4834190178509838,0.0555506379220386,1.0,0.7471161106702565,0.3564995211742249,0.2540508760361523,0.9463817379324764,0.0178409249185401,0.5384831365673706,0.0162173811533557,0.0719678091893293,0.9966175444778488,0.0327566522184214,0.0482539517986026,0.2103891692653278,0.1680780990487041,0.0237548044360328,0.2040105822004556,0.4131883822944587,0.1065334417737766,O[C@@H](c1cc(C(F)(F)F)nc2c(Cl)cc(Cl)cc12)[C@@H]1CCCCN1,2,2.524265582,OC(c1cc(C(F)(F)F)nc2c(Cl)cc(Cl)cc12)C1CCCCN1
8861,0.0958004439996498,0.9420089847233268,0.0,0.2529755982574266,0.2454805770526393,0.0,0.3263329376037625,0.0263226763427885,1.0,0.2998232661527974,0.0074875689203144,1.0,0.2813229082674299,0.3207130920083381,0.9122768473688384,0.4837211105849303,0.0,0.6734813654582861,0.0,0.1136445372096035,0.5750681171423393,0.039072039072039,0.0270855510930177,,,0.3385749604717485,0.0003352215319869,0.8019334617069287,0.0,B12B3B4B1C234,2,1.302912431,B12B3B4B1C234
9375,0.5742345371889181,0.936369044153404,0.0791702131871177,0.2524475450690173,0.6432846398883378,0.1681594516955877,0.0099298014557691,0.1517140741665254,0.3417132625720742,0.4064636794924261,0.2542666279241337,1.0,0.5523972616540226,0.3583305572629288,0.1444353946253867,0.9553352037468752,0.1087277734707778,0.4119706725003785,0.0718306064905442,0.1434617767068978,0.8571506444168653,0.0345881284677442,0.0945396427693017,0.3719665954809471,0.3883055095315603,0.0117461874010321,0.0349145861637283,0.4878635187352899,0.0230479116841341,COC1C(O)CC(=O)OC(C)CC=CC=CC(O)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(OC(=O)CC(C)C)C(C)O2)C(N(C)C)C1O,3,2.050803997,COC1C(O)CC(=O)OC(C)CC=CC=CC(O)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(OC(=O)CC(C)C)C(C)O2)C(N(C)C)C1O
9123,0.4399629846139581,0.7055484359201722,0.0049605099071636,0.2825203770594344,0.2482862121429108,0.011719501361781,0.0063094946884546,0.0129117818656008,0.3527111809044906,0.2943974243380161,0.0382638082284071,1.0,0.4669148854654289,0.3615927591278176,0.1070075998095087,0.9712933398589728,0.0,0.5076008391543694,0.0045006375603886,0.0,0.8533806405061619,0.0,0.0062173548063619,0.0307370380080616,,0.0181379443109865,0.0347536132992994,0.4882434898388958,0.0,CCCC1CO1,2,1.77082176,CCCC1CO1
5903,0.5893388517346485,0.7024466308562987,0.0115837605653318,0.4405681892965197,0.1611874666934929,0.0,0.0002061217702808,0.0193747825076058,0.3513009997544082,0.1754827834156943,9.134120781371808e-05,1.0,0.4877382663668489,0.3670897689115616,0.055443388364156,0.9989577263249289,0.0,0.5745108011808615,0.0105098687164382,0.0616637058756298,0.7121527518869107,0.0,0.0115894533410303,,,0.0,0.0183813023211977,0.5299004728249087,0.5453748480307405,CN(C)N,1,2.6925146410000003,CN(C)N
10850,0.1451125357711082,0.7423262193289164,0.0,0.3314766901860094,0.3432561118085586,0.0,0.0123668058270566,6.257541731269304e-05,0.6232689018560732,0.3215417651479981,9.134120781371808e-05,1.0,0.3862052210496328,0.3559696903852929,0.2527184697198191,0.9438016968558176,0.0,0.5648592547924122,0.0,0.0,0.5952558327140639,0.0207210778369684,0.0,0.1109708116364688,0.0145070877644708,0.012091962873991,0.0030586453775193,0.7837695485081393,0.0,c1ccc2ccccc2c1,2,1.736732076,c1ccc2ccccc2c1
10874,0.581596334560867,0.7547479565261208,0.0415328886161642,0.3295025461308132,0.5079258709271989,0.0359051807737709,0.0113975172911837,0.03662195940299,0.3472329312028354,0.4304116423756258,9.134120781371808e-05,1.0,0.6728606605656929,0.3569900676489714,0.2607509142972271,0.948887320999635,0.0167365864863576,0.5203351796458725,0.0376825128859036,0.1325871152206295,0.9952018102311266,0.0183605899122299,0.0503217154797654,0.2494523976472142,0.1190170486452321,0.0122172715355769,0.034961192021503,0.485286041914117,0.2046394924395876,CNC(=O)N1C(=O)CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc21,2,2.171396676,CNC(=O)N1C(=O)CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc21
7485,0.5751938644875432,0.759972590936984,0.0028187414636077,0.1188572558305681,0.4941395457420088,0.0112994889368166,0.1356457742243482,0.0071869615932461,0.3526843905850521,0.427769211645362,0.0271889836034043,1.0,0.5318997300411834,0.3566328193490081,0.2401832250480952,0.8492582203373406,0.0,0.4987135650521168,0.0116449058026975,0.1554707031326836,0.7137435562977583,0.0673732964639661,0.0215310076495679,0.258482132048084,0.0695257225611554,0.0573390380637922,0.1745017007117185,0.5353088463975695,0.1197171017486938,CC[n+]1c(/C=C2\Sc3ccccc3N2C)ccc2ccccc21,2,2.154158953,CC[n+]1c(C=C2Sc3ccccc3N2C)ccc2ccccc21
3325,0.574715656192428,0.7194988029674474,0.005103030542964,0.3493236380453347,0.3207102610655415,0.0,0.0101045118679203,0.0051008047451051,0.3545202965712821,0.2969686507462973,0.0307410671113289,1.0,0.4751170418987293,0.3579585640541077,0.165894862687515,0.9537391914010208,0.0,0.5167171189757949,0.0046299455828738,0.0498191036720149,0.7166680365334616,0.0179449798006093,0.0065243456701617,0.0537025518953995,0.0217606316467063,0.0040557676451471,0.0175680576986448,0.5354241585069093,0.1364541027532431,Cc1cc(C)nc(C)c1,1,2.481381708,Cc1cc(C)nc(C)c1
5090,0.4422704415745724,0.7070727999083696,0.0104119242265286,0.2797351267170735,0.3332596165212107,0.0235816948864559,0.0069861026807982,0.0127756549743119,0.3473164277680504,0.3914485785170538,0.0496900265284907,1.0,0.4827784193909291,0.360953897630198,0.1098317937321032,0.9681540210775756,0.0,0.410214232529781,0.0094466694204486,0.0302896683678868,0.856517041187057,0.0,0.0120156766775083,0.0373124423275891,0.0048356959214902,0.0,0.0348392759688071,0.4879543771853799,0.0,CCCC(C)COC(C)=O,3,1.289775703,CCCC(C)COC(C)=O
8396,0.4423257309822375,0.7749614772239661,0.0344385280785447,0.2282349378783829,0.5577222700200086,0.0614839660782777,0.209289866458611,0.0215831932869713,0.3472242677814184,0.4346333387451873,0.0088237253238037,1.0,0.7651041556814416,0.3566750898151138,0.4615773331623797,0.946730529961876,0.0117990747112911,0.4159173709666434,0.03124584687775,0.0989056478911595,0.8556795117286422,0.0635011975182719,0.077112503599205,0.1433942710481464,0.6606559537017832,0.0144611906859514,0.5909227511708307,0.4879239189042821,0.0,O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C1c2cc(Br)c(O)c(Br)c2Oc2c1cc(Br)c(O)c2Br,3,2.159959381,O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C1c2cc(Br)c(O)c(Br)c2Oc2c1cc(Br)c(O)c2Br
11114,0.6024095485760148,0.7646609580151204,0.0589877075951621,0.310921493548385,0.5865219006625848,0.0480779788084048,0.0125814453992317,0.0339857053995251,0.3488100144456974,0.4465775245945829,0.0292568759261472,1.0,0.6320341189696494,0.3558916642956187,0.2508160834937297,0.943421570971766,0.0117884279237596,0.4147179703999349,0.0535191537508305,0.0484443559421124,0.8566661410676242,0.0701345377450943,0.0643764925761275,0.4436382254157449,0.2532917206329966,0.0318856710826029,0.0348527338117772,0.4878991700972371,0.1643047743264989,CCCCOC(=O)c1ccccc1N=Nc1c(O)c(C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc2ccccc12,3,1.718913907,CCCCOC(=O)c1ccccc1N=Nc1c(O)c(C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc2ccccc12
5290,0.5959021360830625,0.9378658973625752,0.0284289079356281,0.0212422600051601,0.4636731762262123,0.0452961922260398,0.1429066508142487,0.0304943053860259,0.3490238289781838,0.4892416682077348,0.029998971518738,0.8642587761440426,0.7369667281538855,0.3591683098435128,0.183949224704443,0.826988822784526,0.0121868409716472,0.3864468590994633,0.0408433756577647,0.0824839802612221,0.8557943497236158,0.0166750357136659,0.0590415326834879,0.0384743168816912,0.0345428495674741,0.0031415841091483,0.1748346645201509,0.4879891581799176,0.1283790450202457,CCCOP(=S)(OCC)Oc1cnn(C)c(=O)c1OC,0,4.605,CCCOP(=S)(OCC)Oc1cnn(C)c(=O)c1OC
13176,0.5749659603263175,0.9389189326597996,0.0330133217205407,0.2569007707345731,0.603601697384634,0.0363584774466237,0.012255987000886,0.0388133472494426,0.348924939028938,0.3821188948885964,0.0280472329272353,1.0,0.5479581421878752,0.3567999771632833,0.2456594429651407,0.9478892311359808,0.0231816071872899,0.5228137836615738,0.0299527666528977,0.1590108714254783,0.8558491725225862,0.14931825859445,0.0389168321889478,0.7095606551916593,0.4126901670679685,0.1072135647278313,0.0348173531258684,0.4879716182367954,0.0935547480301082,CCCN1C(=O)C2C3C=C(C(O)(c4ccccc4)c4ccccn4)C(/C3=C(/c3ccccc3)c3ccccn3)C2C1=O,0,4.205,CCCN1C(=O)C2C3C=C(C(O)(c4ccccc4)c4ccccn4)C(C3=C(c3ccccc3)c3ccccn3)C2C1=O
1892,0.5741377029272134,0.7147911948907097,0.0153486806943922,0.2805727810416271,0.5120415365813823,0.0353011962482369,0.0660275481146865,0.0442556875891272,0.3491303658771026,0.4562717549525352,0.0375217126358162,1.0,0.5857722908159734,0.3570366390246133,0.2078167870465909,0.9489514594596284,0.0,0.3932048596543865,0.0139257556437563,0.0792362395844009,0.8565727669395605,0.035373092488983,0.0321940467221655,0.2582465315393291,0.0416356577254153,0.0261415541241686,0.2040017885096124,0.4879379150579366,0.0505845996554847,CN1CCC(OC(=O)COc2ccc(Cc3ccc(Cl)cc3)cc2)CC1,2,2.293978633,CN1CCC(OC(=O)COc2ccc(Cc3ccc(Cl)cc3)cc2)CC1
12473,0.4405162976561037,0.9378562677264786,0.00730814149132,0.0157234716678229,0.3519712866650729,0.0223844605761725,0.1437065313372114,0.0323917621474199,0.3513587370615222,0.3735680981031919,9.134120781371808e-05,0.9097010658572738,0.7074179365173549,0.3641044791546692,0.1908386909013943,0.8234999815127716,0.0056513233957859,0.525940185613301,0.0398556060415581,0.1125419484791783,0.8535434715979943,0.0,0.0379887192345342,,,0.0,0.1749165775684052,0.4882538285558937,0.0,COP(=S)(OC)SCCSC,1,3.491047768,COP(=S)(OC)SCCSC
4269,0.5744195267078924,0.7289594427108137,0.0183416140462004,0.2766618251824034,0.4150377210660352,0.0118621935246749,0.0110091283704172,0.0243445769851876,0.3473815828002827,0.3911634302706774,0.0277726847409654,1.0,0.5601442260272819,0.3572082411612463,0.1775752683904761,0.94986000488073,0.0,0.5194529012538452,0.0166412241159461,0.0572634389105794,0.8556535648242976,0.0136396140627531,0.01859256229389,0.1352291062555675,0.0160333704833553,0.0210308892705073,0.0348052477031883,0.4880203703071282,0.1620537224834645,NC(=O)N1CCC(c2ccccc2)CC1,2,2.412583876,NC(=O)N1CCC(c2ccccc2)CC1
2063,0.5749422831360926,0.7527542809401457,0.0238642886834656,0.1172826447946461,0.4572933795739009,0.047792594482617,0.1356451541168303,0.0385636676793613,0.3524434795206453,0.4193401380122468,0.0174954367682307,1.0,0.6551510032317633,0.3572388944148124,0.2005930089248704,0.8493897228959725,0.0,0.3765966693281207,0.0307393904563495,0.0532568719594996,0.8539947265797421,0.0247360000807507,0.0383267207325795,0.1175794166234358,0.0880956398061558,0.0217416509065498,0.1745016972816969,0.4881685423175079,0.0667364740302853,COc1cc(C2N=C(O)CCS2)cc(OC)c1OC,3,1.719927924,COc1cc(C2N=C(O)CCS2)cc(OC)c1OC
5860,0.5748920474079908,0.7652171493944346,0.0181119974662998,0.288444179848336,0.4689751260726924,0.0118621935246749,0.0117974110299742,0.0159852298733252,0.3491464339354531,0.3742562778221461,0.0292568759261472,1.0,0.5480501300693064,0.3566010308273372,0.2318865584570201,0.9468910251272896,0.0,0.532585196519813,0.0164328945241644,0.1511653193945671,0.8556474834189925,0.0527978801075822,0.019511976349707,0.2100842232090659,0.1548092105636334,0.0266354765981413,0.034805068496397,0.4880210418552644,0.1274029457751191,CC(C)c1[nH]c2ccccc2c1C(=O)c1cccnc1,2,1.878075126,CC(C)c1[nH]c2ccccc2c1C(=O)c1cccnc1
3971,0.57361073154814,0.7159290585941626,0.0151744888061917,0.2975950223864034,0.4110356714333051,0.0235816948864559,0.0660272940788829,0.0123925489593366,0.3253453570076043,0.4648611175675147,0.0193148488112453,1.0,0.6675011963540384,0.3565250538811876,0.2561700611159616,0.9465044423888236,0.0121067714058457,0.4445451453052642,0.0137677125051633,0.0468537340731906,0.8565532173573386,0.0125062767852494,0.024876955664619,0.0931571957506044,0.0287632497431238,0.0060459814369954,0.2040017842565172,0.4879539859994514,0.0838413016356454,C#CC(C)OC(=O)Nc1cccc(Cl)c1,2,1.973009422,C#CC(C)OC(=O)Nc1cccc(Cl)c1
12416,0.5740536857740082,0.9409851107909786,0.0295651141154813,0.0309085641125511,0.4627993900167416,0.0453228064925242,0.1359830882876754,0.049166408322849,0.3456661449165913,0.3947801122212361,0.0241087440761296,1.0,0.7560067194703846,0.3572712138316647,0.2357548614969442,0.8447495590612931,0.0204281088511029,0.5077360948163939,0.0298342342989529,0.0846309094672426,0.8557299090932684,0.0088432731222457,0.0483061066491076,0.1271910416799282,0.0256924896526316,0.0060459814369954,0.2040149925004455,0.4879311342893815,0.0682615475189791,CS(=O)(=O)c1ccc(CN(CCO)C(=O)C(Cl)Cl)cc1,3,1.531726625,CS(=O)(=O)c1ccc(CN(CCO)C(=O)C(Cl)Cl)cc1
1537,0.5736095339408178,0.9363697778905647,0.0219323422870603,0.2687744043283432,0.4844319672061276,0.0354438884111308,0.066027455812278,0.0175422693108048,0.3488967640639528,0.3941787912198951,0.0287893285198262,1.0,0.6340200235995872,0.3570100215149004,0.2649420699173654,0.948785879854343,0.0055595223406923,0.396401276922572,0.0198990679046712,0.0706502983327036,0.8558701493559719,0.0421392140429048,0.0311269952767794,0.2122882368768787,0.0903420413050468,0.0140587492363011,0.204001786998319,0.4879711643248043,0.0576648014606828,CC1(C)Oc2cc(C(=O)c3ccc(Cl)cc3)ccc2NC1=O,2,1.955283567,CC1(C)Oc2cc(C(=O)c3ccc(Cl)cc3)ccc2NC1=O
589,0.9956565057634312,0.7662630112345999,0.0346245966863952,0.3163674496460659,0.4931717291433133,0.0353586364180732,0.0109623904209164,0.0473779963953372,0.3472763085749775,0.4601288180165981,0.0199652727488814,1.0,0.701740741911746,0.3571651713984047,0.2134765011111992,0.9496540805895324,0.0170876751577291,0.4601199062470118,0.0314146656848835,0.1702682825949812,0.9951934354963649,0.0332730788211786,0.0516669071440517,0.1684769676270058,0.1284971402685741,0.0191920985605302,0.0608287855759544,0.4132594948468504,0.2322750889028238,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21,3,1.630528216,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21
12102,0.5773066464708425,0.7753642138421274,0.0361685702408994,0.317356727983267,0.4846957902290441,0.0235816948864559,0.0077742018287111,0.0564655569102024,0.3488424214661796,0.4718346880096247,0.0097486974477096,1.0,0.6887238659758018,0.359860454879469,0.2000260857088778,0.963370158179275,0.0111656055526925,0.4724880090467186,0.0328155025951401,0.1189271447862092,0.8561011811067032,0.0509743721114812,0.0599089769473571,0.0912665443777028,0.0599266313583953,0.023049626106225,0.034828869727433,0.4879695427805228,0.3046943091325473,Cn1c(=O)c2c(ncn2CC(=O)N2CCOCC2)n(C)c1=O,3,1.612515429,Cn1c(=O)c2c(ncn2CC(=O)N2CCOCC2)n(C)c1=O
8443,0.5734022688166516,0.5126102432777891,0.0279102911775767,0.3068039918703851,0.3929200193696393,0.023439002723562,0.0058040915642946,0.0400097606657559,0.3524254231372613,0.2510770187803168,0.0379892600421372,1.0,0.5349201913594982,0.3620548898621094,0.0926565078264354,0.973486480187799,0.0,0.4924824878339683,0.0253228210700238,0.1156140147317037,0.853396346648885,0.0,0.0245089195209886,,,0.0,0.034762187038463,0.4881905796583123,0.1525190833603087,NCCCOCCCCOCCCN,2,1.772479031,NCCCOCCCCOCCCN
9976,0.5747213064015344,0.743952080768137,0.0228230962608127,0.1126597421599333,0.5061717672492236,0.047020697610018,0.1358736954317598,0.0239842926097164,0.3491078202034897,0.4465217750761415,0.0295314241124171,1.0,0.690032894327627,0.357410141585823,0.264970129259194,0.8450128210912599,0.0119837555257806,0.3949984550940127,0.0308507390312673,0.0485116829857878,0.8565739261144423,0.0486272586082098,0.0454628224179612,0.2047926172258418,0.0996562603013786,0.0345727712487667,0.2040017904961472,0.4879282126025945,0.0519977448011288,CCOC(=O)C(C)Oc1cccc(Oc2nc3ccc(Cl)cc3s2)c1,2,2.61971099,CCOC(=O)C(C)Oc1cccc(Oc2nc3ccc(Cl)cc3s2)c1
617,0.4395920482928388,0.9379684671764336,0.016017735901344,0.2559975380273417,0.4855583895281351,0.0252681807945478,0.0118191637792548,0.0103867997195363,0.3543467889763986,0.3410429612734114,0.0758871788764607,1.0,0.4710602384416982,0.3567184560316058,0.185691134907187,0.9474326277723324,0.0,0.5934900187718629,0.0145327849715342,0.0236892679203112,0.7123921978847442,0.0388807895679869,0.0116868016041219,0.2574196340873788,0.0654057872166478,0.0297101421591182,0.0347446831224962,0.4882607460999744,0.0,Cc1cc(C2(c3ccc(O)c(C)c3)CCCCC2)ccc1O,2,2.032402261,Cc1cc(C2(c3ccc(O)c(C)c3)CCCCC2)ccc1O
11999,0.576112578225245,0.7516806789155663,0.0344979116767948,0.1184736192461869,0.4970749651208479,0.0244962839219488,0.1356452384179528,0.0403828939759256,0.3491011510764611,0.3644754895756786,0.0281332614793157,1.0,0.712473800064339,0.3569682985095523,0.2259744267263736,0.8493942090151821,0.0,0.5514296867607891,0.0403872056895529,0.080051535166625,0.8556429412535121,0.0306339967058758,0.0511151100123061,0.1484313177951068,0.0880527816138173,0.0083775576243955,0.2040017901024337,0.4880121502505762,0.2115287615711924,Cc1cccc(Nc2cc(Cl)nc(SCC(=O)NCCO)n2)c1C,3,1.689455671,Cc1cccc(Nc2cc(Cl)nc(SCC(=O)NCCO)n2)c1C
13074,0.4422924274214017,0.7397378207686626,0.0307844573328846,0.2575903769787926,0.5121319154874084,0.0497644647164967,0.0118697400165155,0.0339240099021955,0.3472760361555995,0.3937353655985827,0.1048597143747431,1.0,0.4948661707924425,0.3562949750734167,0.1572922864704645,0.9453924302573145,0.0119837555257806,0.4839216978209321,0.0279305328568093,0.0820684711735597,0.85565503282223,0.0591988076416612,0.0230264948502578,0.3092406138928195,0.1113896548858728,0.0754739583841737,0.0348419798432257,0.4879320486373321,0.0,CC#CCC(C)[C@H](O)/C=C/C1[C@H]2C/C(=C/CCCC(=O)O)C[C@H]2C[C@H]1O,1,3.556898041,CC#CCC(C)C(O)C=CC1C(O)CC2CC(=CCCCC(=O)O)CC21
7118,0.4414345874312413,0.936573263836792,0.0117183633880322,0.2590029543335747,0.303761951721466,0.0235816948864559,0.0072168575664457,0.0177411979999004,0.3473375451686507,0.3556416991315559,0.0480128361232578,1.0,0.5267123638910837,0.3607841908685432,0.1428510199222161,0.9671895194244036,0.0,0.5172376149758005,0.0106319929598965,0.0,0.8556636080768886,0.0414421556739368,0.0119409600742504,,0.0145070877644708,0.0541843108029893,0.0348072196149214,0.4880092366770678,0.0,CC(=O)C1OC1(C)C,2,1.850627212,CC(=O)C1OC1(C)C
7624,0.4422702476424742,0.7300156518200488,0.0104119242265286,0.2954292519918934,0.3346336520253554,0.0235816948864559,0.0094116584646107,0.0122672651412479,0.3490945914591589,0.4114311324800859,0.0499645747147606,1.0,0.499055807033069,0.3586007540539438,0.1308306214778949,0.9565804556359488,0.0,0.4149587243861959,0.0094466694204486,0.0243809785274503,0.8565521448007726,0.0,0.0121129305909843,0.0193631205988878,0.0239506741958061,0.0,0.034839275772586,0.4879544070643818,0.0,C/C=C(\C)C(=O)OC(C)C,2,1.4539234840000002,CC=C(C)C(=O)OC(C)C
5581,0.9956554563124274,0.7069455370200163,0.0147667214315406,0.3365698411712638,0.204328640270571,0.0353586364180732,0.003718420087832,0.0180062131484611,0.3472448454013676,0.4513562778327676,9.134120781371808e-05,1.0,0.7425946252695479,0.363860314226725,0.1894976535836177,0.9815895191991176,0.0125501492673983,0.5876269951823838,0.013397747885275,0.0,0.9949607019982928,0.0,0.0165387673265194,0.0129087470659252,,0.0,0.0608287385969801,0.4132597165581281,0.0,O=C(O)CF,0,4.222082538,O=C(O)CF
9551,0.5780643268730377,0.7435071428607325,0.0162631881074447,0.2964818350023858,0.4370582330136179,0.0,0.0660273707867777,0.0046793881286322,0.3252506056805531,0.3815597246326577,0.0097486974477096,1.0,0.6105329258383572,0.3572703954216674,0.2824312923130287,0.9500187703305256,0.0,0.459234258136474,0.0147554821213699,0.0490824859923542,0.7254389767037657,0.0228668157037336,0.0256109433870653,0.1368347454512793,0.0190096627068851,0.011453671630525,0.2040017849438294,0.5347430330003864,0.2183727848438219,N#CN=c1ccccn1Cc1ccccc1Cl,1,2.687880179,N#CN=c1ccccn1Cc1ccccc1Cl
2313,0.5736002699945015,0.9349746474418827,0.0231833567568637,0.2695864957447184,0.4732391914059994,0.0362157852837298,0.0112663889032375,0.036135302836751,0.3491016722412853,0.3527885053006858,0.0763446035940456,1.0,0.5400129141848811,0.3569858726871903,0.1590658463232071,0.9487071259403204,0.0060587090966886,0.383384655269788,0.0210341049909304,0.1296302044897727,0.8556567924587501,0.025577702784459,0.0249835918089075,0.1892508358952065,0.0628104440521866,0.0148550710795591,0.0348085059681266,0.4880053204653058,0.057726846073105,CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O,2,2.619378094,CC(C)(C)NCC(O)COc1cccc2c1CCCC2=O
7663,0.5756688468421782,0.9363778534719932,0.0289831548526297,0.1159550866463769,0.4849368390972142,0.0363584774466237,0.1356454339446468,0.0692227373934001,0.3472683679407231,0.4276416193178172,0.0911871915188573,1.0,0.649283560279844,0.3609281438999746,0.1751199345627077,0.8493478750396414,0.0226309608503734,0.4812251074138918,0.0353837035972773,0.0780305090196669,0.8558331147793644,0.1347015359194357,0.0457009118993954,0.0749853028867627,0.0737783374074686,0.1340117722595611,0.174501699817844,0.4879123065859273,0.1851175153385874,CC1(C)S[C@@H]2[C@H](N=CN3CCCCCC3)C(=O)N2[C@H]1C(=O)O,3,1.512462924,CC1(C)SC2C(N=CN3CCCCCC3)C(=O)N2C1C(=O)O
4984,0.5769733033433375,0.712097796196422,0.0233733842712642,0.3066712272689558,0.3981662883516578,0.011719501361781,0.010696812729298,0.0067413735579888,0.3252530030103534,0.3406808900812046,0.0285147803335563,1.0,0.5740753193163894,0.3574340678306665,0.1864473229167846,0.9509759618608192,0.0,0.3798078819962962,0.0212065156875774,0.0529704682847307,0.8535989878347281,0.0125062767852494,0.0182435446525106,0.0809697924128101,0.0048356959214902,0.0060459814369954,0.0347526277583205,0.4882402898887056,0.1548659649155907,N#CCCCCOc1ccc(N)cc1,2,1.616557703,N#CCCCCOc1ccc(N)cc1
2271,0.4413919788791911,0.7109956411638841,0.0067578534808685,0.3144738218959433,0.3502365945512978,0.0118621935246749,0.0098129792279766,0.0064171610508044,0.3417687874396072,0.3391776970514506,0.0496900265284907,1.0,0.4497614344806672,0.3583709050963088,0.137121464666508,0.955526243458917,0.0,0.5391198915141056,0.0061313553995079,0.0,0.8546102528308294,0.0,0.0056557998619832,0.059901640474699,0.0036267719411177,0.0,0.0348049531364748,0.4880212541498192,0.0,CC(C)=CCC/C(C)=C/C=O,1,2.483550213,CC(C)=CCCC(C)=CC=O
9872,0.5771251571031948,0.7620081143130253,0.0552425819988519,0.2608310308946782,0.4603069499883035,0.0496217725536028,0.0077329237498954,0.0604704356288575,0.352636065778145,0.4121196784717344,0.0363019469481683,1.0,0.7192734810235509,0.3599100214863407,0.2082432571533455,0.9639588560196972,0.0309157481195045,0.5026649089996381,0.0501212262710798,0.0,0.8534808866730038,0.0797086295808121,0.0580943391885123,0.0850178556683512,0.1196864569740547,0.0329480550120589,0.0347709118214477,0.4882020208548293,0.3346428470291582,Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O,3,1.551848325,Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O
447,0.4399153651996199,0.729458790945781,0.00365407074566,0.2270834562295796,0.4120798243592024,0.011719501361781,0.2091794150906526,0.0116210916123729,0.3524342592886805,0.3173886190533544,0.0480128361232578,1.0,0.5852850470841814,0.3572460692336757,0.2047359621475332,0.9499003642833608,0.0,0.5007483596421933,0.0033153140209407,0.0452906481201128,0.8534774981158548,0.0115556796277628,0.0182235389833966,0.1287009156196192,0.0366313342828796,0.0060459814369954,0.5908965425311319,0.488240413760428,0.0,CCC(C)OC(CBr)c1cccc(Cl)c1,1,3.06687134,CCC(C)OC(CBr)c1cccc(Cl)c1
11527,0.5772449245883491,0.9412046408654532,0.0388843801342069,0.0315781594184915,0.4471484097632641,0.0320171391854806,0.1359127083300719,0.0137847942049751,0.3468623299806676,0.4300375442855373,0.0277482026646801,1.0,0.7279631142636795,0.3574441216332045,0.2266926522586275,0.8463992907194721,0.0099489743934044,0.4662516462325748,0.0382895422136814,0.0492196822288101,0.8572845128874504,0.0344025054263631,0.0447774974953454,0.0815770570474541,0.0450107304231596,0.0184641829943702,0.1745499571933655,0.4868985059217149,0.1998042286359976,Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C,3,1.427015206,Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C
2116,0.5747605769641486,0.7551950389577204,0.0199014232269047,0.3155415523848001,0.4589118526817929,0.0237243870493498,0.0111738240900871,0.0286130057705383,0.3489242325067528,0.3962098923170703,0.0095658209163945,1.0,0.602841398643087,0.3570662153158414,0.2603187016890737,0.9491195514329188,0.0,0.5287769362017436,0.0180564285842567,0.1087404914951916,0.8558495276225563,0.0612887450663193,0.0260291665786866,0.1847964972824122,0.0647239838136754,0.0277475390857645,0.0348150015817178,0.4879716171930635,0.1397712387262353,O=C1c2ccccc2C(=O)N1CCc1ccccn1,2,2.467372321,O=C1c2ccccc2C(=O)N1CCc1ccccn1
2230,0.4394278715265622,0.9363686370941412,0.008008867950672,0.2617627291412683,0.3728707085303749,0.0126340903972739,0.0111046953514516,0.0052246875684245,0.3525230173251447,0.331723609008293,0.0482058353433089,1.0,0.4530366483505027,0.3571319851401569,0.1525320036737609,0.9494513692273208,0.0,0.607157249175746,0.0072663924857671,0.0,0.7121834639024226,0.0109890109890109,0.0058344233460682,0.0777091382754388,0.0048356959214902,0.0060459814369954,0.0347353921383919,0.488312218058914,0.0,CCC(C)(C)c1ccc(O)cc1,2,1.9530490000000005,CCC(C)(C)c1ccc(O)cc1
8191,0.5761586842951025,0.7458069209200846,0.0107088422177794,0.2842351046244395,0.506362169605646,0.011719501361781,0.0661505426875548,0.0097176174564247,0.3544765253031083,0.34627259329193,0.0285046576448203,1.0,0.6771393596683389,0.3572428479980553,0.3033231066364646,0.9497479053436496,0.0,0.4729065754580331,0.0097160611339595,0.1664493221617926,0.8533603721614388,0.0367900944679715,0.0442404109115457,0.2626579548721721,0.0854742184587049,0.0163957748364856,0.2040281673457048,0.4882402460698303,0.1047255031652084,Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1,2,2.878871555,Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
11677,0.5769741889019222,0.5081104493961641,0.0141808032621389,0.3209956413040372,0.2363822512865371,0.0,0.0051949336513654,0.0138029579361154,0.3252538798047805,0.2985568079296883,0.0095658209163945,1.0,0.5372881108321136,0.3622708066075882,0.1287538410077898,0.9755904943342656,0.0,0.5011126246102354,0.0128661482372802,0.0567212543406513,0.723024494592976,0.0,0.0117269315642043,,,0.0,0.0177827456985679,0.5348759743953209,0.3678961858107358,CNCCC#N,2,1.57080115,CNCCC#N
11117,0.5732579205653365,0.7394983117406494,0.032375937765989,0.2835754241677664,0.4219863808180266,0.0479352866455109,0.0109612694071137,0.0309122573918007,0.3473197502712585,0.4632447321516045,0.0193148488112453,1.0,0.6149819288321685,0.3572169760415641,0.181208102793616,0.9498622436793912,0.0121067714058457,0.383394866662048,0.0293744724412276,0.0,0.8565394092650791,0.0125062767852494,0.0302013856737516,0.1025453418572629,0.0256924896526316,0.0060459814369954,0.034843436666544,0.4879305919304826,0.0660590464373769,Cc1ccccc1OCC(O)COC(N)=O,2,2.331463932,Cc1ccccc1OCC(O)COC(N)=O
3589,0.5749591690536742,0.5225561312463101,0.011651061976682,0.3108324568764967,0.2654883583347613,0.0118621935246749,0.0059144202721166,0.0128246916259237,0.3413712980854498,0.3552245195088122,0.0292568759261472,1.0,0.5811395614472971,0.3618979897672718,0.1366835041471545,0.9728394030933482,0.0,0.553942706719817,0.0105709308381674,0.0,0.8556943825568589,0.0,0.0119917300313616,,,0.0,0.0348054358420967,0.488019062852764,0.1705147285177861,CCCCN=C=O,1,2.372968959,CCCCN=C=O
3563,0.576966259944234,0.731262940287785,0.0130723094281359,0.3201070197689752,0.4473984801549916,0.011719501361781,0.011776243190795,0.0067413735579888,0.3253625779594208,0.345597586919075,0.0197823962175663,1.0,0.5179432178301324,0.3566256693154455,0.2299634350489577,0.947021620434454,0.0,0.3797570055177255,0.0118604191735062,0.0,0.8535993293028629,0.0188198835219952,0.0124148866686054,0.2050797630795181,0.0274887336643547,0.012091962873991,0.0347526359935177,0.4882403039113367,0.0602665710040469,CCCOc1ccc(-c2ccc(C#N)cc2)cc1,3,1.500240135,CCCOc1ccc(-c2ccc(C#N)cc2)cc1
1454,0.4422943132462889,0.7069621576754478,0.0104119242265286,0.2984146608633345,0.4382275618640963,0.0235816948864559,0.0660247048802729,0.012228949968717,0.347333746784931,0.4622199157101969,0.124001673011956,1.0,0.493992237753537,0.3609498266743617,0.1201091229800405,0.9681581658104348,0.0053882380972159,0.4246392407285554,0.0094466694204486,0.0507512939755475,0.856517386572219,0.0,0.0176826766992052,0.0241689381537739,,0.0,0.2040017857495342,0.4879542810891749,0.0,CCCCCCCCCCCCCCOC(=O)Cl,3,1.6462918919999998,CCCCCCCCCCCCCCOC(=O)Cl
79,0.1357603180160707,0.5324237960991243,0.0,0.3388991176451594,0.211111965644261,0.0,0.010117571430502,6.257541731269304e-05,0.622790426849159,0.2619667255855523,0.0095658209163945,1.0,0.3873564029143604,0.358926406212438,0.1809234499130523,0.9582630119677588,0.0,0.6512850887419692,0.0,0.0,0.4637505533881441,0.0,0.0,,,0.0,0.0025023489104939,0.7885029367117977,0.0,C1=CCC=C1,1,2.7671427260000003,C1=CCC=C1
3906,0.4428665469466539,0.959922926692926,0.0423484233654664,0.2309105937021341,0.5734809383273517,0.0835218672195356,0.06602676479705,0.05242409477782,0.3488290476872809,0.4097427345318497,0.1324851293294392,1.0,0.5597018123509394,0.3575788555897574,0.1829152319112085,0.951563118631426,0.0513543020095851,0.4196175817472237,0.0384224421256801,0.1294470070141822,0.8570931978957869,0.1070600479184813,0.0484372484359992,0.2869002309073514,0.1198428433744635,0.0742681075215429,0.2040017924576016,0.4878635274578459,0.0,CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC21C,2,2.142848133,CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC21C
10048,0.5736095144132747,0.7273834575674654,0.0255864130327203,0.2949677447362813,0.3682491331242618,0.0471633897729119,0.008234694020402,0.0327384045253334,0.3417070622683584,0.4613729134333426,0.0092811500413886,1.0,0.6495281279762353,0.3596580042820564,0.1700696311301449,0.961758426873556,0.0179701529005133,0.4101043947028222,0.0232143819256119,0.0311036371654511,0.8566038749558722,0.0,0.0303614790520751,0.0169152438915214,0.0239506741958061,0.0,0.0348482638178409,0.4879052046570908,0.1024320108830992,C=CC(=O)NC(OC)C(=O)OC,2,1.918113608,C=CC(=O)NC(OC)C(=O)OC
8655,0.1173941333708856,0.7024466308562987,0.0,0.2603730776881398,0.1611874666934929,0.0,0.1355729458165414,0.0053696592341029,0.3513009997544082,0.1930424481669462,0.0282712311306783,1.0,0.4632243813706226,0.3622723594393243,0.1099657380215361,0.8507532968807022,0.0,0.7363588652939865,0.0139365313122968,0.0,0.4286696558233082,0.0,0.0053893374173512,,,0.0,0.1744982605774181,0.7937958000228986,0.0,CC(C)S,2,1.442259154,CC(C)S
11989,0.5771423980672397,0.7780816108880357,0.0323521843266889,0.1104945050653113,0.4691575624148995,0.0,0.1359338755480577,6.257541731269304e-05,0.3251841104633692,0.4672847659205825,9.134120781371808e-05,1.0,0.6938971702240407,0.3556495770595286,0.4225183711670238,0.8433360386323033,0.0,0.5083896406401216,0.0496399130762737,0.0471268450854866,0.8558504733419369,0.0367273080577225,0.0372821414872234,0.1854163002966491,0.1851460226362191,0.0298520333451653,0.1745216957699753,0.4879712061142232,0.1089728312503227,N#Cc1sc2c(=O)c3ccccc3c(=O)c=2sc1C#N,2,2.6669578730000003,N#Cc1sc2c(=O)c3ccccc3c(=O)c=2sc1C#N
1406,0.5773223443137001,0.7396399525490254,0.0200716562085551,0.2969124678706594,0.4259391999581354,0.0,0.0661055621055202,0.01517726340069,0.3544952326330391,0.3815129908771613,9.134120781371808e-05,1.0,0.7300949502611643,0.3574487737886108,0.3670947524179921,0.9509285904844768,0.0,0.5639754425137526,0.0182108798333363,0.0,0.7226731097062926,0.0286992689540778,0.0444173596918783,0.0749805023538668,0.0541065839745919,0.0084794420240837,0.204019364951864,0.535029137010875,0.315560939561633,Clc1nc(Cl)nc(Nc2ccccc2Cl)n1,2,1.883860087,Clc1nc(Cl)nc(Nc2ccccc2Cl)n1
11424,0.5815796035133933,0.7400922386137561,0.0273797976998752,0.3357426403787323,0.3572010455893621,0.012180793724421,0.0109699700562025,0.0050394769050991,0.347340204126931,0.4268910684962977,0.0103079165089854,1.0,0.6780302707884801,0.3571806176986876,0.2152402028565341,0.9498110694502304,0.0048868076169572,0.5244434005300966,0.0248415078752177,0.0779586980233016,0.9952007701918882,0.0154168328399009,0.0238283220408907,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.0349585974886429,0.4852884228458118,0.2138978273528871,Cc1ccc([N+](=O)[O-])cc1N,2,2.423368627,Cc1ccc([N+](=O)[O-])cc1N
9097,0.4405424864441341,0.9357799057016144,0.0109622122369801,0.0270364012979337,0.4085437372570304,0.0328512176329117,0.6409655458695533,0.0305244111266983,0.3524227078277172,0.514547540168058,0.0593507101395754,1.0,0.51931937438704,0.3599377271608199,0.1185828917897085,0.4909026195545728,0.00873915549145,0.4816724238199517,0.0099459420628221,0.1197523623178442,0.8539363150830102,0.0,0.0260817120132636,0.0258174941318504,,0.0,0.1399243092176901,0.488260885672006,0.0,CO[Si](CC(C)CC(C)(C)C)(OC)OC,2,1.93048925,CO[Si](CC(C)CC(C)(C)C)(OC)OC
1749,0.4427585718767644,0.9400746805036596,0.0135157069617371,0.0303392982582378,0.3230499410901648,0.0208265225705754,0.1359636879089102,0.0310741831326511,0.3468787656113591,0.3747523807824932,0.0159600610977008,1.0,0.8077755039167056,0.3620655869214499,0.2712036140434425,0.845152146330637,0.0204387556386344,0.5127705390975457,0.0152727142113108,0.0,0.8550161892620985,0.0439560439560439,0.0301667502447103,0.0365114503477506,0.0145070877644708,0.1370307290919721,0.2040105921286402,0.4879911447517167,0.0,O=S1(=O)CC(Cl)C(Cl)C1,1,2.593559507,O=S1(=O)CC(Cl)C(Cl)C1
3406,0.5936791883777583,0.7306380200836362,0.0734456343158019,0.330606838869551,0.4634174678932132,0.0498019127836483,0.000394072132577,0.0676297981375768,0.3468508715097466,0.4358233440889059,9.134120781371808e-05,1.0,0.7599639544789385,0.3668833091417214,0.218684192622997,0.9984597904180896,0.0464569960692628,0.5614385033864582,0.0666367342540543,0.0,0.9956723531037296,0.0,0.1014746279402738,,,0.0,0.0350164806027828,0.4852000200318228,0.5268446584724574,O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1,3,1.686831936,O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1
3880,0.9956565935706524,0.9599207837233422,0.0399453670896098,0.2341742964400014,0.5636567097381211,0.083436615226478,0.0108578779163349,0.0523551621571364,0.3488572854884552,0.396258817207745,0.1329155166130675,1.0,0.548796953032237,0.3575771983804516,0.1698658483961954,0.9515928480161768,0.0579660082768785,0.4233644216957002,0.0362421651909987,0.127246873531657,0.9951929805945086,0.1070600479184813,0.0418795626351467,0.2832770118195063,0.1044780341832055,0.0742681075215429,0.0608287987986471,0.4132594170805962,0.0,CCCCC(=O)OC1(C(=O)CO)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,2,2.201019115,CCCCC(=O)OC1(C(=O)CO)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C
5552,0.5756713966010858,0.7498890106890453,0.0074585799402205,0.1188478316348319,0.4949494922703967,0.0,0.1356458102096662,0.049456578597841,0.3545089495882886,0.3457779788370567,0.0145387629168595,1.0,0.6157694648972022,0.3572533374403562,0.2459138259134,0.8492500268995155,0.0,0.4857732146091807,0.0158546003124943,0.2036715293608561,0.7186896336211168,0.0384008452888707,0.0343658069121748,0.2580085685103334,0.0940485987990575,0.0221647215388346,0.2040017894721518,0.5352676608147544,0.17593412404912,CN1CCN(C2=Nc3ccccc3Sc3ccc(Cl)cc32)CC1,1,3.089252675,CN1CCN(C2=Nc3ccccc3Sc3ccc(Cl)cc32)CC1
3152,0.5773564696194364,0.7051405989726686,0.0295374017696312,0.3336405062912079,0.3345352372290951,0.0,0.0041155647271632,0.0248638098914518,0.3250790912604951,0.333661620488464,9.134120781371808e-05,1.0,0.6084031161797225,0.3630994693158683,0.2430884891658069,0.9805841691491922,0.0,0.5052410319914814,0.0267990876600635,0.0,0.723491484339155,0.0,0.0241562885304332,,,0.0,0.0178083176334496,0.534831908885005,0.4546972768639846,N#CCN(CC#N)CC#N,2,2.340458684,N#CCN(CC#N)CC#N
12002,0.591143839622186,0.7051655302818934,0.0165878184445456,0.3203525939988575,0.2754659032859279,0.011719501361781,0.0035901830719723,0.0252248865980493,0.3418459691885369,0.3223684469143228,9.134120781371808e-05,1.0,0.7146497581567207,0.3640014572592909,0.1614927619408134,0.983104854686328,0.0,0.5207552520164411,0.0150500170614751,0.0,0.8586062034082667,0.0089724899003046,0.0254882007650125,,,0.0062831682182966,0.0349007319766104,0.4858764223761015,0.3559648502643306,O=NN1CCOC1,2,1.832904707,O=NN1CCOC1
12505,0.4423001663886481,0.7363189537979765,0.0184207921772006,0.2900686980364793,0.4330023284237084,0.0362157852837298,0.0109488935015455,0.0179377671254238,0.349115750425062,0.4371457892521387,0.0572127676455688,1.0,0.5082026867220246,0.3572468303141373,0.1618726925989405,0.9500362331121072,0.0119837555257806,0.4133432717887458,0.0167130619062157,0.0,0.8565205310931295,0.0051802694592421,0.0183020305424868,0.1118508772268559,0.0345428495674741,0.0069812980203296,0.0348412360721038,0.4879405600417463,0.0,CCCCCCOC(=O)C(O)c1ccccc1,3,1.373440511,CCCCCCOC(=O)C(O)c1ccccc1
11832,0.5760526122013003,0.7490680468820662,0.0226132742136621,0.3230466818471094,0.4897861175622866,0.0472699035019176,0.0113434550888597,0.0262450897050827,0.3490302043368428,0.451009880622732,0.0200569444038362,1.0,0.581815413990993,0.3570379038279478,0.2149797744718968,0.9490453272802104,0.0059250464290919,0.3851397033976931,0.0205168729009895,0.024338748829441,0.8565719264725319,0.021916218546247,0.0315321571564998,0.1985956992077483,0.0794975898013985,0.012091962873991,0.0348461169024828,0.4876994535759706,0.0534918426124118,CON=C(C(=O)OC)c1ccccc1COc1ccccc1C,3,1.6209725940000002,CON=C(C(=O)OC)c1ccccc1COc1ccccc1C
6029,0.4422715711225677,0.7079597860338307,0.0104119242265286,0.2753902672845664,0.5046242678520135,0.0235816948864559,0.0076526444391922,0.0127756549743119,0.3491018884341375,0.3898642081153012,0.2012817018657847,1.0,0.4180255570060848,0.3607714450496939,0.1000616093512355,0.9672661286005688,0.0,0.4105649007923094,0.0094466694204486,0.0280895348853616,0.8565186504216874,0.0,0.0124698618672469,0.0873692338591946,0.0048356959214902,0.0,0.034839335731638,0.4879541634822466,0.0,CCCCCCCCCCCCCCCC(=O)OCC(CC)CCCC,3,1.566566099,CCCCCCCCCCCCCCCC(=O)OCC(CC)CCCC
12967,0.4422699661221982,0.7078971010863618,0.0104119242265286,0.3058470517137059,0.393320044414468,0.0235816948864559,0.0097134761249282,0.0127756549743119,0.349123767545976,0.4130989021501671,0.0584224106444807,1.0,0.4758212299714663,0.3583809712079587,0.1341610678718666,0.9555584486421675,0.0,0.4136187712939391,0.0094466694204486,0.0265811120099755,0.8565196792828687,0.0,0.0121534540821892,0.0331096294904236,,0.0,0.0348392804193296,0.4879543383388754,0.0,CCCCC/C=C\C=C\C(=O)OCC,2,1.593928171,CCCCCC=CC=CC(=O)OCC
7940,0.5740555153690019,0.7569994198587753,0.0153486806943922,0.2905911493472928,0.4570746183005799,0.0353011962482369,0.0660245652140265,0.0383101491027439,0.3490351085461483,0.3655120910044755,0.0298059722986869,1.0,0.6280555268350967,0.3569949602638876,0.1963094132309941,0.9488612737665226,0.0,0.513236525330271,0.0139257556437563,0.024880933399369,0.8556845522112838,0.020597102299143,0.0322138931249778,0.1470232534777186,0.0616756505584493,0.0126407582727362,0.2040017848706234,0.4879966567998637,0.0731644674066887,Cc1cccc(C)c1N(CC1OCCO1)C(=O)CCl,2,1.977,Cc1cccc(C)c1N(CC1OCCO1)C(=O)CCl
1404,0.573607794855141,0.7274241401081699,0.0330449929729408,0.1179618988637104,0.4107333414454065,0.0482206709712987,0.1356841972919734,0.0459554329881335,0.347225345981041,0.4082499023592479,0.0184810815636996,1.0,0.7517532072248344,0.3619672455871294,0.2300831796784847,0.8492825007258372,0.0059250464290919,0.5432280371238412,0.048156462707207,0.0251673370741379,0.8559944970729054,0.0115556796277628,0.0427057846084835,0.0728519711744082,0.0274887336643547,0.0349461156743655,0.1745105786699399,0.4879010992763933,0.0836168280212613,O=C(O)CSCC(=O)NC1CCSC1=O,3,1.396744925,O=C(O)CSCC(=O)NC1CCSC1=O
10685,0.442703291364851,0.7277594399110318,0.0295334428630812,0.3647182089826593,0.2406707098182033,0.0489925678438977,0.003853658906461,0.0224553625521826,0.3463792544348396,0.5412607587495644,9.134120781371808e-05,1.0,0.5845240895729156,0.3636683318637934,0.251905706802127,0.9800085631717927,0.0118500928581839,0.5967153923542696,0.02679549577055,0.0,0.855985650704514,0.0,0.0220978686736236,,0.0145070877644708,0.0,0.0348592181838533,0.4878551975609212,0.0,O=C(O)C(=O)O,3,1.079345282,O=C(O)C(=O)O
9262,0.5815850984490096,0.7505584332897871,0.0376808725430036,0.3283525591923031,0.4377998650657204,0.012180793724421,0.0116917554293755,0.0050394769050991,0.3473376237642274,0.4325924939733707,9.134120781371808e-05,1.0,0.6510172188898388,0.3566716093047388,0.2442444482555302,0.9472877060573364,0.0048868076169572,0.5246100723029699,0.0341876043892889,0.0763007491107044,0.9952010785105464,0.0244443655069554,0.0298366730762889,0.191280960246785,0.0538432400152696,0.0112819549522427,0.0349586332366586,0.4852883132663831,0.2043108294236798,Nc1ccc(-c2ccc(N)cc2[N+](=O)[O-])cc1,2,1.816220461,Nc1ccc(-c2ccc(N)cc2[N+](=O)[O-])cc1
4476,0.5958520768254216,0.7626867767923106,0.02182149290366,0.2980153837613062,0.4770025689322066,0.0244962839219488,0.0660274352499167,0.0211459146983685,0.3473368606358197,0.4518819312688073,0.0199652727488814,1.0,0.6517789759253664,0.3568311125993466,0.2692215360229336,0.9481316724845028,0.0059250464290919,0.4811295444613006,0.0197984949982938,0.0455362232165648,0.855660134198887,0.061174574352543,0.0317079101261906,0.2166949656415098,0.0975380761484625,0.0241334538429121,0.2040017865801565,0.4879527523043264,0.1294962611928583,Cc1cc(Cl)ccc1Cn1nc(C(=O)O)c2ccccc21,2,1.876138424,Cc1cc(Cl)ccc1Cn1nc(C(=O)O)c2ccccc21
11716,0.5740462066827849,0.7453048105173207,0.0173004216235475,0.3179959515972163,0.4004794080341682,0.0252681807945478,0.0109632867705831,0.0369763886866273,0.3524258177424205,0.3034866970584635,0.0103079165089854,1.0,0.5535942112678396,0.3572050247310335,0.1532897580197094,0.949888569488578,0.0,0.4783608015460627,0.0156965571739013,0.0821443723099485,0.71288289032688,0.0115556796277628,0.0186894799974863,0.0887033161588275,0.0145070877644708,0.0060459814369954,0.034744537689388,0.4882608549198948,0.0976817089303084,Cc1ccccc1N(CCO)CCO,2,1.948195053,Cc1ccccc1N(CCO)CCO
10806,0.4413977339054684,0.7097795803136887,0.0067578534808685,0.2840428070487159,0.3338920109842428,0.0118621935246749,0.007518949191019,0.0059087712177403,0.349093578867242,0.289688509277184,0.0599066018296624,1.0,0.4316844393716414,0.3605312371766618,0.1017626682389759,0.965940824186171,0.0,0.5203555563132942,0.0061313553995079,0.0561790697707233,0.8556368427063864,0.0,0.0057538470488249,0.0537025518953995,0.017271424783737,0.0,0.0348050327291022,0.4880212097913294,0.0,CC(C)CC(=O)CC(C)C,3,1.410302719,CC(C)CC(=O)CC(C)C
3903,0.5761582907857854,0.7457715407150537,0.0107088422177794,0.1139793503748273,0.4920712609566576,0.011719501361781,0.135873930486691,0.0097176174564247,0.3544969195192649,0.3451974210456671,0.0285046576448203,1.0,0.728021465224574,0.3572429363874542,0.3035640119145256,0.8450543968992706,0.0,0.4729079109586133,0.0198595571200229,0.1468424696435906,0.8533602114916037,0.0331033790843925,0.044947290845838,0.2159331875095637,0.071102910788581,0.05205643198448,0.204019383006211,0.488240263260457,0.1138224051318578,Clc1ccc(C(Cn2ccnc2)OCc2ccsc2Cl)c(Cl)c1,2,2.7020263589999995,Clc1ccc(C(Cn2ccnc2)OCc2ccsc2Cl)c(Cl)c1
6790,0.4410434291393417,0.9359782474969855,0.0219244244739602,0.0268558049789827,0.4899075886350591,0.0657024352658235,0.6410020574051367,0.0609862468360839,0.3524253666747431,0.5167388623537862,0.0937243549134485,1.0,0.554538322618765,0.3610823296776888,0.1339073505577763,0.4907661722535633,0.0174783109829001,0.4801063254440669,0.0198918841256442,0.2395047246356883,0.8543991079862725,0.0,0.0522652310668526,,,0.0,0.1399335761036871,0.488195647175824,0.0,CO[Si](CCCCCCCCCC[Si](OC)(OC)OC)(OC)OC,2,2.240374497,CO[Si](CCCCCCCCCC[Si](OC)(OC)OC)(OC)OC
8439,0.4401562521120945,0.7424459575375072,0.0099210198143272,0.2865285290789898,0.3492948336466182,0.023439002723562,0.0109711344686882,0.0067413735579888,0.6528921349161279,0.3952504042130409,0.0090982735100735,1.0,0.5477532620785761,0.3572496726684032,0.2673230018255416,0.9500591620784868,0.0,0.4312337010507365,0.0090012751207772,0.0,0.8541026790802183,0.0758812555883491,0.0129189601671052,0.110242465987109,0.0426752498792811,0.041648633892491,0.0347636064136273,0.4881942421192635,0.0,c1cc2c(cc1C1CO1)O2,2,1.67575244,c1cc2c(cc1C1CO1)O2
5635,0.4403995874025859,0.9376485064822055,0.00730814149132,0.0192236811597686,0.4040894406133316,0.0223844605761725,0.1429883353074341,0.0124033920325368,0.3505457503934284,0.4026205803480924,0.0756941796564096,0.8882554528128749,0.6842490022178729,0.3602895838485827,0.1861125949149401,0.8269048436228451,0.0058010315657621,0.5367659912623397,0.0216806451033566,0.0258894014028364,0.853678810274976,0.0268417762648132,0.0323305418406269,0.0927653101892381,0.0345428495674741,0.0275043384777716,0.2040209090015124,0.4882730913513924,0.0,CCC1OP(=S)(Cl)OC2CCCCC12,1,3.259933305,CCC1OP(=S)(Cl)OC2CCCCC12
4030,0.5742274334455468,0.7367377652276361,0.0297986896019319,0.2812516353348387,0.443857604229224,0.0355865805740247,0.0110036115454998,0.0181022980909506,0.3472211946903986,0.4069321981887973,0.038731355634728,1.0,0.6202045031983485,0.3572100326604506,0.1957238319567845,0.9498649241194648,0.0235871886462672,0.5532708623926819,0.0270361523679531,0.0302896683678868,0.8560039795778085,0.0051802694592421,0.0302393164036752,0.1106033955255361,0.056942298091203,0.0069812980203296,0.0348247994440837,0.4879708674690183,0.1355922431455745,CCC(C(=O)NC(=O)NC(C)=O)c1ccccc1,2,1.999968516,CCC(C(=O)NC(=O)NC(C)=O)c1ccccc1
3011,0.5751388850921229,0.7156936968149107,0.023302123953364,0.3278812214533946,0.3997199472693855,0.0237243870493498,0.0111061165190727,0.012354815148796,0.3411435850789639,0.3624586239193333,0.0194060536876056,1.0,0.6533954572962782,0.3570960506452492,0.2634278874946785,0.9493211499619432,0.0,0.5560209104867104,0.0211418616763348,0.0,0.8558744416726772,0.0103605389184842,0.0243147225094731,0.1025849387420811,0.0072535438822354,0.0060459814369954,0.0348152037723989,0.4879687195454926,0.1738052211558625,O=C=NCc1cccc(CN=C=O)c1,2,1.701948014,O=C=NCc1cccc(CN=C=O)c1
385,0.4434137632193933,0.941196222032588,0.0171697777073972,0.0319525370525172,0.3572683526100557,0.0311759196087684,0.1359090149284136,0.0157591884344394,0.3468294035123201,0.4448581409635871,0.0073150520623366,1.0,0.6625478171066529,0.3574733682055601,0.2350418788458566,0.846294254380285,0.0100431069485116,0.5461747831634152,0.0185880282322515,0.0,0.8554447756834631,0.0044862449501523,0.0247129689022166,0.0392661070671372,,0.0069812980203296,0.1745505514368796,0.4879641225534802,0.0,COS(=O)(=O)c1ccccc1,2,2.366814037,COS(=O)(=O)c1ccccc1
351,0.4423052949328836,0.7069455370200157,0.0104119242265286,0.3820034599541074,0.204328640270571,0.0235816948864559,0.0040374469128263,0.013284044807376,0.3472448454013674,0.3913261112334462,0.0103079165089854,1.0,0.5593394369276623,0.3635617022284858,0.1303713858964276,0.9801715588740676,0.0,0.4051395809961257,0.0094466694204486,0.0302896683678868,0.8565135088094041,0.0,0.0114627686529375,,,0.0,0.0348405864057103,0.4879505905392217,0.0,COC(C)=O,3,1.041873683,COC(C)=O
9430,0.443529318012352,0.7599168779170672,0.0156139274332429,0.3147393311231042,0.4482388765949492,0.0226480012839626,0.011779726081681,0.0072497633910528,0.3490076324246471,0.4573631400540757,0.029998971518738,1.0,0.5228108403888665,0.3565439263766666,0.2096036099970585,0.9464543324278966,0.0,0.3756784383438508,0.0141664122411594,0.0744410536841506,0.8580310670704636,0.0274788970994323,0.0190208501701948,0.1796566426823157,0.0853780861166861,0.0082368784564911,0.0348850341007741,0.4877722037068951,0.0,COc1ccc2ccc(=O)oc2c1CC=C(C)C,2,1.924759553,COc1ccc2ccc(=O)oc2c1CC=C(C)C
6398,0.5756879024649335,0.936757740696967,0.0815059680516241,0.2537016949381113,0.6635432141430518,0.1322290507376455,0.0118637155475722,0.1251470451276827,0.3470877170257647,0.4444272988673198,0.1830444699750057,1.0,0.5849407495247126,0.3566134336034974,0.1778034842099354,0.9468783706305544,0.0940691118848462,0.412204968141761,0.0739498213034966,0.4103732838354955,0.8569556376653686,0.1251055057485586,0.0956949053314914,0.4343564924577817,0.66172895539889,0.0486943646514128,0.0348881913737933,0.4878876549803526,0.0870774523009586,COC1C=COC2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)N=C2C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C4=O,3,2.052831889,COC1C=COC2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)N=C2C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C4=O
7084,0.5740521641983742,0.935436744383096,0.0153486806943922,0.1176234664483179,0.4739582606096862,0.0353011962482369,0.1355943020023177,0.026519202709828,0.3490613200179914,0.4736981920081243,0.0428743794431979,1.0,0.7638499048304321,0.3572206630311415,0.2665371628133751,0.8507689829274515,0.0091494634102817,0.3878004773239899,0.0230132361128571,0.1355293972988646,0.8566545311320254,0.0514704013165773,0.0493371309698171,0.0884772892282439,0.0456588129002588,0.029405360275171,0.204028204083795,0.4879386848354866,0.0619054759840334,CN(SC(Cl)(Cl)Cl)C(=O)Oc1cccc2c1OC(C)(C)C2,1,3.472094999,CN(SC(Cl)(Cl)Cl)C(=O)Oc1cccc2c1OC(C)(C)C2
10377,0.5747600923538732,0.7573061316709028,0.0180486549614996,0.2617249352234073,0.5022688107926773,0.0243535917590549,0.0117771471715101,0.0417429495110322,0.3418335952441066,0.3668458557394626,0.0369624935745404,1.0,0.5488075416524344,0.3565116811806315,0.1918148513770934,0.9465632521232148,0.0060587090966886,0.3751513401217318,0.0163754242919487,0.1057364132893302,0.8535882418430915,0.0600555914294167,0.0266409626361567,0.3119225232569718,0.1392017962204495,0.0416010217655838,0.0347607476704944,0.4881987253669656,0.1123123311780559,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12,1,3.0911572260000004,C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12
10655,0.588468096838201,0.7623417081915341,0.0245452206100674,0.114034057587413,0.4925646861560647,0.0118621935246749,0.1358733279868185,0.0476211416051332,0.3491209953168727,0.3778012105201869,9.134120781371808e-05,1.0,0.6603233714190332,0.3571771652071382,0.2346524674577347,0.8451019914685595,0.0,0.4828554504768277,0.0324132109696305,0.0749849018699301,0.8556432565216043,0.0561427848468234,0.0470052926017748,0.1683126863446843,0.0546796674505108,0.041469767121901,0.1745125536602636,0.4880205603308616,0.2814544628816373,CN(C)CC(=O)N/N=C/c1c(-c2ccccc2)nc2sccn12,2,2.737,CN(C)CC(=O)NN=Cc1c(-c2ccccc2)nc2sccn12
10522,0.4407702921163206,0.7358975169113133,0.0109622122369801,0.2690772808563393,0.4153818046457587,0.035158504085343,0.0109726711603148,0.0207954452883005,0.3526843929668935,0.3414171567997627,0.0193148488112453,1.0,0.5255141591653913,0.3572286787659332,0.1748604215900388,0.9499193706512208,0.0,0.3750892117400689,0.0099459420628221,0.0258894014028364,0.8539514072449229,0.0209656213887604,0.0196789113981789,0.1369537825799639,0.0391923478606474,0.012091962873991,0.0347892852273604,0.4881400884134586,0.0,COc1ccc(C2OCOCC2C)cc1,2,1.6769999999999998,COc1ccc(C2OCOCC2C)cc1
1820,0.5761267354942692,0.7100982193324363,0.0302579227617332,0.280878510271136,0.3846439211077249,0.0,0.0067889409427204,0.0254265991730007,0.3529988499401653,0.3075258137477176,0.0563790003980231,1.0,0.51363866462516,0.3611746893818859,0.1092456832793368,0.9693335638205024,0.0,0.5557896107025884,0.0274528115515166,0.0264315859727644,0.7164337806230557,0.0,0.0245054012551664,0.0584730142575279,0.0048356959214902,0.0,0.0176916563981098,0.5352162067538112,0.3548220581964864,NC(N)=NCC1CCCCCCN1,2,1.7152663469999998,NC(N)=NCC1CCCCCCN1
623,0.1314018497794336,0.7395890344761061,0.0,0.2549301994443035,0.3497853476899203,0.0,0.0090693476903241,6.257541731269304e-05,0.6622689297246177,0.2367712209511877,0.0569382194592989,1.0,0.374577300826533,0.3601753730853453,0.1312192054314444,0.9643717165472352,0.0,0.699639912033443,0.0,0.0,0.451496833270876,0.0875412673214383,0.0,0.1664562174547033,0.0615483608011545,0.119698092429867,0.0022430948442189,0.7905024001058478,0.0,C1CC2C3CCC(C3)C2C1,3,1.134254832,C1CC2C3CCC(C3)C2C1
12708,0.5749417328710578,0.729270108312281,0.0165561471921455,0.117282958575905,0.4152158725799394,0.0243535917590549,0.1356451247347119,0.024189291731881,0.3526831484979275,0.3432238486648442,0.0174954367682307,1.0,0.6464067318996539,0.3572619347578055,0.2168418341024795,0.8493899854738,0.0,0.3750916514196802,0.0241087624144681,0.0532568719594996,0.8535875086354721,0.0209656213887604,0.025626706710135,0.1288520717172366,0.0316580526978606,0.0232531462657987,0.1745016952642592,0.4881985451708464,0.0844175362517993,COc1ccc(C2N=C(O)CCS2)cc1,3,1.445792901,COc1ccc(C2N=C(O)CCS2)cc1
6545,0.5736092478758728,0.9380527590721828,0.0262871394920722,0.2607917732864735,0.4375063854603072,0.0363584774466237,0.0660691117965588,0.017230448603264,0.3472820684527735,0.4255326092744139,0.0190403006249754,1.0,0.7325056905265561,0.3574459739333433,0.2882375356408017,0.950768427567655,0.0171632694499625,0.5552909619978421,0.0238501463694976,0.0219728006738215,0.8558372467782446,0.0685367555803589,0.0354072502387861,0.1159468244361982,0.0491289163391381,0.046551129543508,0.2040105761641978,0.4879124803486789,0.0738500278033053,O=C(O)C1(C(=O)Nc2ccc(Cl)cc2Cl)CC1,2,2.209000383,O=C(O)C1(C(=O)Nc2ccc(Cl)cc2Cl)CC1
8414,0.3445403739372927,0.4998472771394976,0.0,0.2272861966762386,0.2013510263114029,0.0,0.2091793534864361,0.0113946908239465,0.3524658694710767,0.2153899185141377,0.0095658209163945,1.0,0.6301908417243794,0.362748643968563,0.2145660911039116,0.975986508304543,0.0,0.7412110897315064,0.0,0.0490414341760334,0.3049181908278506,0.0,0.0111721407005745,,,0.0,0.5908965412312482,0.7945238223939874,0.0,ClCCCBr,2,2.155716879,ClCCCBr
9407,0.6090094717268089,0.7457823527180902,0.0324353213642391,0.2781387864831101,0.5199922057888854,0.0235816948864559,0.0109928172858461,0.0331400648947285,0.3491606565157039,0.3523059961562845,0.1037513989409275,1.0,0.5941489656045754,0.3572091384598245,0.1810857673889461,0.9498765005866966,0.0,0.3798065058688405,0.0294283507839298,0.0810600031700924,0.8556575832388085,0.0501795772660646,0.0472251244641893,0.2279912597452327,0.0448295624813486,0.0398434354122326,0.0348069194262049,0.4880098850247245,0.2407970920433218,O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1,3,1.6925167419999998,O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1
11375,0.5773891443855865,0.9414176971346756,0.0917001524179021,0.0320193073451843,0.5951035417847549,0.0879054043378725,0.135958347782277,0.0530931185670181,0.3449566311177486,0.4640284967462924,0.0145387629168595,1.0,0.8298124701892542,0.3565844439529602,0.3313627488473112,0.8461018773879511,0.052452737339639,0.5317416815297018,0.089218943625294,0.0735584310582511,0.8561200761514489,0.0643850359628783,0.1115908556105051,0.336347008170981,0.3643093667504317,0.0210432602340764,0.204010605323631,0.4878236837961027,0.1830266541242033,Nc1c(S(=O)(=O)O)cc(Nc2ccc(S(=O)(=O)O)c(Nc3nc(Cl)nc(Cl)n3)c2)c2c1C(=O)c1ccccc1C2=O,3,1.851162294,Nc1c(S(=O)(=O)O)cc(Nc2ccc(S(=O)(=O)O)c(Nc3nc(Cl)nc(Cl)n3)c2)c2c1C(=O)c1ccccc1C2=O
5442,0.5732472125022106,0.7399168867607434,0.0139551455887883,0.338138202325627,0.340247671519961,0.011719501361781,0.0109677964689649,0.0072497633910528,0.3526571585460321,0.3513987053468612,0.0103079165089854,1.0,0.5601210081160086,0.3571937926746832,0.1718322599299265,0.9498003704256288,0.0,0.3779429946057037,0.0126614105350119,0.0,0.8535887439252346,0.0161929921688284,0.0120866625307779,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.0347571625736879,0.4882212580364454,0.1098755208804314,COc1ccc(C)cc1N,2,1.975929128,COc1ccc(C)cc1N
13280,0.595858729822224,0.9378716449844076,0.0284289079356281,0.0212417306677791,0.5049629533359458,0.0452961922260398,0.1429067500587447,0.0299859155529618,0.3490554012531058,0.4924060209307211,0.0397479994135888,0.8591556881334683,0.7135899195299847,0.3574503473079556,0.2115824841170967,0.8269887989123005,0.0121868409716472,0.3865071357693844,0.0408433756577647,0.0516521273234071,0.8557974431339849,0.0197910818234068,0.0597272365125248,0.1090636987692613,0.0495711496786726,0.010122882129478,0.1748346675469995,0.4879891506365247,0.1077102185154292,CCOP(=S)(Oc1cnn(-c2ccccc2)c(=O)c1OC)OC(C)C,0,4.439,CCOP(=S)(Oc1cnn(-c2ccccc2)c(=O)c1OC)OC(C)C
10976,0.574673954855166,0.9351948028987188,0.0,0.2590062776930947,0.2993397642057884,0.011091493833384,0.0061926603480412,0.0320751692839764,0.3544866048859644,0.3592810932888994,0.0285147803335563,1.0,0.4284499156363017,0.3616459264651198,0.0849379166997381,0.9716720689172104,0.0,0.5186112091708313,0.0,0.0,0.5709082643433835,0.0155408083777263,0.0072599833696739,,,0.0192381951286237,0.0175630928094709,0.5354332737308902,0.1708196327485125,C[N+]1(C)CCCCC1,1,2.391193756,C[N+]1(C)CCCCC1
4579,0.5751728578240438,0.7732216252119238,0.0331875136087412,0.29812991054492,0.5665908907455383,0.0707450846593678,0.0660277306766016,0.0367735023101068,0.3488784765276875,0.4643619300647961,0.0197823962175663,1.0,0.6185392734916734,0.3566199837904596,0.2624313611634452,0.9469824146376724,0.0185926695253582,0.3751304541143894,0.0301108097914907,0.0947845238820134,0.8570548773852282,0.0710186641172733,0.0506963738547055,0.3802308794218461,0.1865920835047455,0.0387153170064431,0.2040017921833568,0.4878825830072273,0.0403747592174784,COc1ccc2c(c1)c(CC(=O)OCOC(=O)c1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1,1,3.8285778,COc1ccc2c(c1)c(CC(=O)OCOC(=O)c1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1
4760,0.5749382794849456,0.7631617262651696,0.0330251984401908,0.2666706114689071,0.5149153869156665,0.0706023924964739,0.0112040597715087,0.0386378650449134,0.3488643168437735,0.4560014316133487,0.0394734512273189,1.0,0.6019902695697988,0.3571083030923322,0.2105238131023567,0.9493125444280274,0.0235981494225823,0.4092187165431676,0.0299635423214381,0.1001385477618766,0.8569144696080492,0.043888557135625,0.0445418446499078,0.1726031274523455,0.2724869961466239,0.0162004993939095,0.0348672937000303,0.4878610700560859,0.0482314240800397,CCOC(=O)C1C(C)=NC(C)=C(C(=O)OC)C1c1cccc2c1OCO2,2,2.514158802,CCOC(=O)C1C(C)=NC(C)=C(C(=O)OC)C1c1cccc2c1OCO2
11479,0.5815762011968062,0.7504395994444293,0.0379025713098042,0.3297175359822487,0.4355103165488247,0.0593441834973329,0.0111219058633177,0.0314824156852257,0.347227092030725,0.4701809946084831,9.134120781371808e-05,1.0,0.6737472210685641,0.3570683871122027,0.2493430720997391,0.9491642091152884,0.0223821181532677,0.4092846216307995,0.0343887502020437,0.0265388823119662,0.9952015883940332,0.0103605389184842,0.0420360071449095,0.1045351510546594,0.0654095241471157,0.0052359735152472,0.0349653316028201,0.4852841442367628,0.074451036160334,COC(=O)c1ccc(C(=O)OC)c([N+](=O)[O-])c1,2,1.939239718,COC(=O)c1ccc(C(=O)OC)c([N+](=O)[O-])c1
12792,0.5748268923741608,0.936150100344999,0.0116946099487321,0.2657467265358336,0.4232891460038415,0.0235816948864559,0.0106922312519134,0.0467973169769227,0.3490191023952666,0.463788283641871,9.134120781371808e-05,1.0,0.5766717914578826,0.3574378378018012,0.1533986030637351,0.95098909273018,0.0,0.4612720753970198,0.0106104416228156,0.0882025881875961,0.8566270587418501,0.0088432731222457,0.0260943904740613,0.0745476722007912,0.017271424783737,0.0060459814369954,0.0348394401131791,0.4879538870345972,0.1606896032652561,CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1,1,3.641310767,CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1
12934,0.574229663339352,0.7527941634881476,0.0049367564678635,0.3173762950399221,0.4771503896452268,0.011719501361781,0.0119517720416004,0.0258805895575799,0.3530540167125299,0.3481669596434174,0.0193148488112453,1.0,0.4966417567150474,0.3565506595685324,0.2009932902838092,0.94663894306796,0.0,0.3858199437706223,0.0044790862233077,0.0529704682847307,0.8536016982047668,0.0216396650564988,0.0135048016780598,0.278558760985624,0.0847490548143754,0.012091962873991,0.0347526447714512,0.4882402785477973,0.0593369257445534,CN(C)CC/C=C1/c2ccccc2COc2ccccc21,1,3.278882642,CN(C)CCC=C1c2ccccc2COc2ccccc21
1544,0.4394282504560181,0.7337821575188556,0.008008867950672,0.2602256996234107,0.4329663618406285,0.0126340903972739,0.0109859742621677,0.0052246875684245,0.3525634233257668,0.331059504371561,0.0693810815382433,1.0,0.427001207241086,0.3572326441120986,0.132382267326495,0.9499392748095916,0.0,0.6111726960813453,0.0072663924857671,0.0,0.7121836994524613,0.0125062767852494,0.0058435530492581,0.1548351664945622,0.0450107304231596,0.0060459814369954,0.0347354043858312,0.4883121757885955,0.0,CCC(C)C(C)C(C)CCc1ccc(O)cc1,2,2.037487649,CCC(C)C(C)C(C)CCc1ccc(O)cc1
970,0.9965224471750098,0.9361482822500296,0.0,0.2754194652588608,0.3570856179477237,0.032587057488373,0.0660271907150202,6.257541731269304e-05,0.3532152214672137,0.4639501622442066,0.009205005846731,1.0,0.680567553893885,0.3572707491427786,0.3160693176707145,0.9500333299977948,0.0116527067245972,0.6313789132228973,0.0,0.0219728006738215,0.9966155410759174,0.0109890109890109,0.0226444430823775,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.2040017830235677,0.4131888205137455,0.0,FC(F)(F)c1ccc(Cl)cc1,3,1.451859323,FC(F)(F)c1ccc(Cl)cc1
4315,0.5744179796508411,0.7456652180266077,0.0179140521387992,0.3125948598807949,0.5386388416807567,0.0353011962482369,0.0111197102176332,0.0777187753184494,0.34915242839582,0.3549462894353048,0.0095658209163945,1.0,0.5662921568374251,0.3572167277642244,0.1821268959675437,0.9499070107245552,0.0,0.3778237888036143,0.0162533000484904,0.2777312533011997,0.8556707252769853,0.0324594975847483,0.0411907437182638,0.2456405281756205,0.0302728053443575,0.0329092907064827,0.0348093261750626,0.4880032265620823,0.139859882913608,COc1ccccc1N1CCN(CCC(=O)c2ccc(N3CCOCC3)cc2)CC1,1,3.01022573,COc1ccccc1N1CCN(CCC(=O)c2ccc(N3CCOCC3)cc2)CC1
5089,0.3447031903373001,0.9349709864905597,0.0,0.0218018158506451,0.2930570363628806,0.0,0.6409971725228476,0.0127728597009612,0.3524221837061257,0.3375049382112035,0.0281450925459732,1.0,0.6464757528202014,0.3627450218381174,0.258707798938291,0.4903472491489419,0.0066437909032682,0.7085961029363627,0.0,0.0257235867297421,0.3049077909194693,0.0,0.0236839272377534,,,0.0,0.2040388321735473,0.7945424827766068,0.0,C[Si](Cl)(Cl)CCCCl,0,3.884367087,C[Si](Cl)(Cl)CCCCl
11860,0.5741366136037704,0.7304507796839298,0.0116946099487321,0.3162019306036312,0.356890722850045,0.0235816948864559,0.0092907297921777,0.0385936691145792,0.3490448218289096,0.4145426850953417,0.0095658209163945,1.0,0.5834424550468774,0.3587182685234263,0.1506145577029923,0.9571889990307306,0.0,0.409501174213895,0.0106104416228156,0.0816444174380297,0.856520553219064,0.0115556796277628,0.0189110941872801,0.0508803414741729,0.0145070877644708,0.0099345612458998,0.0348406059744859,0.4879504418072637,0.119466885757708,COC(=O)C1=CCCN(C)C1,2,1.792943313,COC(=O)C1=CCCN(C)C1
4152,0.5766152250146146,0.9370089593546004,0.0815613927433242,0.1158470815905759,0.5778875593525071,0.0831430655830383,0.1357700942245168,0.0997362234954734,0.3468546762044405,0.4284089798189749,0.0453596568326976,1.0,0.7460182707305762,0.3587504566957982,0.2246293419608763,0.8481026608832986,0.0343577238397087,0.2762469537007912,0.0932310842118496,0.1842687477673971,0.9952026581563532,0.1438356295836747,0.1025786430465647,0.1946223861842116,0.1907022921118783,0.1322136224118107,0.174518425432268,0.4876946330685678,0.2736457339480188,CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(N)=O)(CC3)CC4)CSC12)c1nsc(N)n1,3,1.740854348,CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(N)=O)(CC3)CC4)CSC12)c1nsc(N)n1
8267,0.442693363245936,0.7082322754024143,0.0281319899443773,0.3047169405190582,0.4906955111636879,0.0706023924964739,0.0066019012863879,0.0522039270940157,0.3488704354452236,0.3945469031781028,0.0963203294788042,1.0,0.5121017973152615,0.361420294887018,0.1231954917056909,0.9702854266567124,0.0,0.4124932724524018,0.0255239668827786,0.1139860771365752,0.8568897951596123,0.0,0.0380477754443351,0.0776661639387122,0.0029014175528941,0.0,0.0348649293591292,0.4878635257625191,0.0,CCCCOCCOC(=O)CCCCC(=O)OCCOCCCC,2,2.499055775,CCCCOCCOC(=O)CCCCC(=O)OCCOCCCC
5910,0.1406846151111116,0.9361482822500292,0.0,0.2657571860426332,0.3570856179477237,0.0,0.0113018785857803,6.257541731269304e-05,0.3532152214672137,0.2861588425645951,0.0489479309358998,1.0,0.3799870557731682,0.3569584589700647,0.1474191073365611,0.9486377700238536,0.0,0.5857847476480316,0.0,0.0,0.5865600561186308,0.0109890109890109,0.0,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.0027952600838975,0.785352462061192,0.0,Cc1ccc(C(C)(C)C)cc1,2,1.980100056,Cc1ccc(C(C)(C)C)cc1
3705,0.4422700375561672,0.729868575143374,0.0104119242265286,0.3395674238070296,0.3984511037534651,0.0235816948864559,0.0109262678197253,0.0127756549743119,0.349130260521351,0.4186010893589293,0.0205244918101572,1.0,0.5049650571239144,0.3572673806400858,0.1933714693909945,0.950118500235428,0.0,0.4192263393400571,0.0094466694204486,0.0,0.8565239439516266,0.0051802694592421,0.0124661608201621,0.0951822604990963,0.0160333704833553,0.0069812980203296,0.0348392809995045,0.4879543370662056,0.0,CC(C)=CCOC(=O)c1ccccc1,2,1.607208545,CC(C)=CCOC(=O)c1ccccc1
9213,0.5749605797161956,0.9365774280632012,0.0514855796828915,0.1179939995936073,0.4934667884567015,0.0608547613685726,0.135645143555342,0.0519392529041795,0.3468475092497286,0.4376176059346993,0.0768121510003667,1.0,0.6419768558962219,0.3608626471614889,0.1654210254782126,0.8493948719890135,0.0178471370204482,0.5434309021205685,0.0558000035918894,0.0510567384769744,0.8560133746201933,0.0504604102105433,0.0473833847933283,0.1220922731198195,0.0481149334658751,0.0692444693433502,0.1745016990801121,0.4878636931114897,0.0972729412016377,CC1(C)CC1C(=O)N=C(CCCCCSCC(N)C(=O)O)C(=O)O,3,1.5544407,CC1(C)CC1C(=O)N=C(CCCCCSCC(N)C(=O)O)C(=O)O
1146,0.5769777764002362,0.9383807157960004,0.02546764583622,0.256505600883372,0.5504528823111796,0.0244962839219488,0.01179004957397,0.0360602034588868,0.3254003317668503,0.4065914172227597,0.0444953573803545,1.0,0.5273807554456017,0.3568915525411624,0.2197904794031274,0.948334984148438,0.0166747294814978,0.5054036583160025,0.0231066252402075,0.0286317194552897,0.8556604109254103,0.0252709871266166,0.0246924806996367,0.2526625218500137,0.017271424783737,0.0331111969964304,0.034838659589636,0.4879525853340288,0.078067737991134,N#CC(CCN1CCC(C(=O)O)(c2ccccc2)CC1)(c1ccccc1)c1ccccc1,1,3.454736439,N#CC(CCN1CCC(C(=O)O)(c2ccccc2)CC1)(c1ccccc1)c1ccccc1
12431,0.5761782657986527,0.767235804313823,0.018915655495952,0.2893150168330838,0.468885874045424,0.0,0.0113077963425601,0.0147558467842171,0.3491016693591832,0.4276626818086769,0.0292568759261472,1.0,0.5808127418986464,0.3568741133994675,0.2358318290567276,0.9483095211657728,0.0,0.4847035634726436,0.0171620480954005,0.0801087720399018,0.8556886845191635,0.0288222315420421,0.0270708259448975,0.186500674958137,0.0995435401486161,0.014174363277173,0.0348054194347269,0.4880198232218588,0.1983555290649941,CC(C)c1nc2ccccc2c(=O)n1-c1ccncc1,2,2.548702178,CC(C)c1nc2ccccc2c(=O)n1-c1ccncc1
9834,0.5769685852612343,0.7428751521987097,0.0800965973198202,0.2581539292114416,0.5488222394430515,0.1353166382280415,0.0109640041649506,0.1116352110643595,0.3253541169909217,0.3934652381080591,0.0997166929052121,1.0,0.622182418305705,0.3572437902961498,0.1875120671401148,0.950035841586978,0.0801309533979237,0.5131280850852505,0.0726711086366982,0.0,0.8544112315068699,0.0403860353314025,0.0740587926084401,0.2189257450980581,0.2431132461614366,0.018381709948403,0.0348485276753402,0.4881005981068834,0.0340901345379438,N#CC(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)c1ccccc1,2,2.946836,N#CC(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)c1ccccc1
13050,0.4539584629482027,0.9391213489511616,0.0213741364635087,0.240628049121428,0.4717732212920782,0.0594859341227135,0.0087653042220751,0.0239674733221349,0.3491106213991493,0.4131907683559805,0.0947246880397901,1.0,0.5395884451871734,0.3594754860781903,0.1632085312893313,0.9608649392625216,0.0175471154070523,0.4443648731935858,0.0193926114832707,0.0798683376910345,0.8674802134807647,0.0530956688534378,0.0333145391587781,0.1172418960923185,0.0962106536458378,0.0168846787400357,0.0356025312071555,0.4829884617972982,0.0,C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4,3,1.7044434919999998,CC1CCC2C(C)C(=O)OC3OC4(C)CCC1C32OO4
9685,0.4423178312640761,0.726741411597204,0.0220748629228607,0.2929175570082141,0.4648936239280836,0.0479352866455109,0.0660274014293645,0.0174293772923597,0.3473084366580246,0.4487396748080763,0.0193148488112453,1.0,0.6111633990751194,0.3574415320710929,0.257598649002927,0.95082905162111,0.0119837555257806,0.3948652103525367,0.0200283759271564,0.0219728006738215,0.8557025828745581,0.0228668157037336,0.0305961777049945,0.1814512750834167,0.0498418839463487,0.012091962873991,0.2040017862761853,0.4879274925888412,0.0,CC(Oc1ccc(Oc2ccc(Cl)cc2)cc1)C(=O)O,2,2.387268183,CC(Oc1ccc(Oc2ccc(Cl)cc2)cc1)C(=O)O
4781,0.5752964331225947,0.7560888963610747,0.0317504305310873,0.3243443228097999,0.5425646184670738,0.0355865805740247,0.011548705716935,0.0290845395089621,0.3488670372630976,0.3764911347480302,0.0402155468199098,1.0,0.5762920783280407,0.3569683991080374,0.2111547201337819,0.9487243724995694,0.0,0.4469368818233684,0.028806953898098,0.1049610870026325,0.8559976864361802,0.0532251489782972,0.0381197440726267,0.2844964963022025,0.1258028382610104,0.0291849794972852,0.0348246681426348,0.4879708655549973,0.1241199141715715,Cc1ccc(C(=O)c2ccc(CC(=O)NCC(=O)Nc3cccc(C)c3C)n2C)cc1,2,2.506722489,Cc1ccc(C(=O)c2ccc(CC(=O)NCC(=O)Nc3cccc(C)c3C)n2C)cc1
5544,0.5740636620201316,0.743085043636993,0.0147983926839406,0.3569130573020702,0.3907950178198899,0.0237243870493498,0.0106909188954581,0.0120055346543455,0.3488990447244005,0.394840634739334,9.134120781371808e-05,1.0,0.6150712501917793,0.3574511510843685,0.2802453666957695,0.9510923660292956,0.0,0.5384442490978958,0.0134264830013828,0.053162224019951,0.8558444703472105,0.030314649776419,0.0190693761366741,0.1085118719457312,0.0217606316467063,0.0176601064960766,0.0348149637426785,0.4879716162513101,0.1060357879851209,O=C1C=CC(=O)N1c1ccccc1,1,3.080112673,O=C1C=CC(=O)N1c1ccccc1
5293,0.5744997686159443,0.937859934928277,0.0324076090183891,0.0157231902465853,0.4306499357877809,0.0461088476255224,0.1437061613978142,0.0433815200251052,0.3472175168590047,0.4013425303852163,0.0205244918101572,0.8859809228978525,0.7734843186650742,0.3637467136387404,0.1827314842914703,0.8235005487568056,0.0175011022651863,0.5298848621686305,0.0535407050879114,0.0308318529378149,0.8558901187992379,0.0,0.0565362805879593,0.0197163166511057,0.0072535438822354,0.0,0.1749161535217398,0.487971226833115,0.1372406661995615,CCOP(=S)(OCC)SCC(=O)N(C)C(N)=O,0,4.273,CCOP(=S)(OCC)SCC(=O)N(C)C(N)=O
4234,0.5732445618382027,0.7263624478322267,0.0103010748431283,0.262722166561273,0.3275957184952852,0.0,0.0085934536845344,0.006678571760182,0.352727558526228,0.2337311608486067,0.0379892600421372,1.0,0.4454680994001113,0.3604580403866686,0.1145533623700292,0.9657744891129864,0.0,0.7120082218672844,0.0093460965140712,0.0,0.4435138538282245,0.0567377275546024,0.0057661484271332,0.1267497714227827,0.0274166778706938,0.0921857918858764,0.0174246654641417,0.535776658636537,0.1205967080445922,NCC1CC2CCC1C2,2,1.948437245,NCC1CC2CCC1C2
10258,0.5737299898225501,0.9398545216699808,0.0310497040717353,0.0316620007661503,0.4440683736977323,0.0334606129678493,0.1359313922886542,0.0327815789474041,0.3457062090904059,0.4041495571065736,0.0384466847597222,1.0,0.6481884650253126,0.3572274722492637,0.164956565057377,0.8461276736120685,0.016007683490093,0.5427700479949736,0.0311811928665074,0.0799442388274233,0.8550192163825411,0.0094099417609976,0.0371131410159281,0.1151143160680059,0.0274887336643547,0.0060459814369954,0.1745508665403958,0.4879751684099507,0.1361267099194017,CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1,2,1.897340176,CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1
12469,0.5769640669827492,0.7107034705477526,0.0094182386824758,0.0881782912163892,0.3385720945021622,0.0,0.2869300348745465,0.0151821589285081,0.3252552798293557,,0.0079403444276026,1.0,0.5922119302685604,0.3572766335267956,0.284780713221871,0.7515754359449897,0.0,,0.0085451051525655,0.0,0.7230114644251179,0.0063445084526332,0.0121348640533178,0.0541568258966763,,0.0069812980203296,0.5826816499252476,0.5348789977937803,0.1070654848624816,N#C[Se]Cc1ccccc1,1,3.299065724,N#C[Se]Cc1ccccc1
5642,0.4394261605546881,0.934996983646195,0.008008867950672,0.2727160969510098,0.2930570363628807,0.0126340903972739,0.0121064856997938,0.0108867060429725,0.3417535950915495,0.3047975943456459,0.0287893285198262,1.0,0.4803464095786558,0.3560591966366616,0.1582974839272957,0.9442246648929572,0.0055595223406923,0.516742440121893,0.0072663924857671,0.0,0.7121745347745645,0.0,0.0055498077243946,,,0.0,0.0347353660467967,0.4883122934991468,0.0,C=CC#CC(C)(C)O,2,2.263856907,C=CC#CC(C)(C)O
916,0.5957404701963525,0.5357948917192041,0.0164571745283952,0.4638919766186956,0.211111965644261,0.0,0.0005178799023544,0.0154091670751988,0.6276019049183381,0.3470962713216617,9.134120781371808e-05,1.0,0.6084031161797225,0.3664032375057329,0.2135939608302248,0.9968514342705148,0.0,0.5940658384388378,0.0149314847075303,0.0,0.7164622977413578,0.0,0.0193127991362262,,,0.0,0.0187855774349532,0.5276571828195028,0.7270551653495841,c1nc[nH]n1,2,1.622049937,c1nc[nH]n1
11224,0.5958716179396883,0.936153143122842,0.0226686989053623,0.26616268044571,0.483312733446477,0.0226480012839626,0.0660693282596869,0.0166283192716096,0.3252431303978025,0.5193934534311359,0.038731355634728,1.0,0.7085307096345341,0.3565895504486146,0.2608481052288099,0.9468220091017796,0.0110882265560011,0.3960367456944926,0.0205671593541782,0.0502281502322774,0.858080698568305,0.0465592953157025,0.0452712154328717,0.1018888094600418,0.0803187759551967,0.0107911513633386,0.2040105800523455,0.4877711866302693,0.1215950353716334,C#CCOc1cc(-n2nc(C(C)(C)C)oc2=O)c(Cl)cc1Cl,3,1.6579401219999998,C#CCOc1cc(-n2nc(C(C)(C)C)oc2=O)c(Cl)cc1Cl
11093,0.4431396998466621,0.9391107908446908,0.0747837447297056,0.2489545802107317,0.6655283200894717,0.1680167595326938,0.0100526390824849,0.1253915784832099,0.3471233891658216,0.3995408915936488,0.3129639172020254,1.0,0.5183699550456491,0.3583485662601947,0.1417631523799137,0.9553402352577692,0.0835600660470344,0.4922518626139552,0.06785079290961,0.2707086502385547,0.8563330665905673,0.1489371187605031,0.0888621342012033,0.4290407720620307,0.3943338415070013,0.0830085830928188,0.0349073363283202,0.4878872752748615,0.0,COC1CCC(OC2CC3(CC(O)C(C)C(C(C)C=C(C)C(=O)C(C)CC(C)C(=O)O)O3)OC2(C)C2CCC(C)C3(OC(C4OC(O)(CO)C(C)CC4C)CC3C)O2)OC1C,0,5.0630214460000005,COC1CCC(OC2CC3(CC(O)C(C)C(C(C)C=C(C)C(=O)C(C)CC(C)C(=O)O)O3)OC2(C)C2CCC(C)C3(OC(C4OC(O)(CO)C(C)CC4C)CC3C)O2)OC1C
1292,0.5739684727671339,0.938976171300378,0.0190027514400522,0.0300095294842843,0.3731523648714655,0.0453983755854773,0.1357341066121877,0.0457477941900539,0.3513727117063019,0.4706434837597384,9.134120781371808e-05,0.8626321733606267,0.6804263388304315,0.3638842441657494,0.1410574938792456,0.8699375242403325,0.0076890528130231,0.4966301711094996,0.0207647132774195,0.1194707132414817,0.8546449737710399,0.0044862449501523,0.0393888937404711,,,0.0099345612458998,0.1650815058614302,0.4880784911226287,0.1137082105756127,COP(=O)(OC)N1CCOCC1,3,1.518792202,COP(=O)(OC)N1CCOCC1
9220,0.5747744578263256,0.7628443588992844,0.0473287278053801,0.2519060172114225,0.6050528394231949,0.0949559842555289,0.0119018696017803,0.0816062863703179,0.3488568114275575,0.4203234328418497,0.0554439055853811,1.0,0.5852053068592065,0.3566232520573387,0.201882115864575,0.9470056357344546,0.0239164929046684,0.3752018033956901,0.0429410391336362,0.2140942703260329,0.85695959709212,0.099331054219482,0.0642716185092976,0.5066200856334567,0.345756999045097,0.0533266723571494,0.0348745076055114,0.4878610642005747,0.0642782367603951,COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC(=O)C=Cc2ccc(O)c(OC)c2)C1OC,3,1.7713036919999998,COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC(=O)C=Cc2ccc(O)c(OC)c2)C1OC
4104,0.5769659062650929,0.7457196373379847,0.0161760921633444,0.2967224752421932,0.3726619385900255,0.0118621935246749,0.066027264210343,0.0059087712177403,0.3252541321194691,0.3624602761864553,0.0095658209163945,1.0,0.6715434899174049,0.3572339245307694,0.3080585981250717,0.9498052840461814,0.0,0.5041060414941297,0.0146764605520734,0.024338748829441,0.8556421168939933,0.0115556796277628,0.0173660943066451,0.1054759396490545,0.0345428495674741,0.0060459814369954,0.2040017830452645,0.4880211520561575,0.0889255191363913,N#CCC(=O)c1ccccc1Cl,2,1.81483025,N#CCC(=O)c1ccccc1Cl
893,0.4427789177035737,0.9398470771980778,0.0135157069617371,0.0295194670151009,0.2693948746824149,0.0208265225705754,0.1360855763164303,0.0203314816297392,0.3457795248936999,0.4083022269332896,9.134120781371808e-05,1.0,0.8521209113054632,0.364104212807276,0.2922844886679318,0.8461187086758793,0.0089837143566139,0.5429388186839592,0.0152727142113108,0.0724564448274162,0.8550157743293332,0.0,0.0290921118147548,,,0.0,0.2040311563547558,0.4879911733299402,0.0,O=S(=O)(Cl)CCCl,1,2.832042967,O=S(=O)(Cl)CCCl
6554,0.5743449056464092,0.7467860104041839,0.0736950454284526,0.257027888306473,0.6618678697959112,0.1562972581709127,0.0104559010821372,0.1781766050311456,0.3488759741826766,0.402814553261342,0.2467438868070555,1.0,0.5437122218284726,0.3578733002988481,0.1363609489439384,0.9530818204407752,0.1026180462271964,0.4129304307693692,0.0668630232934034,0.197138917449991,0.8568040717265963,0.0497133267338499,0.0957585961558239,0.5381513837496922,0.5176040232501865,0.0228718551472755,0.0348957236831029,0.4878902154876413,0.043308170236255,CCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(O)C(N(C)C)C2O)C(CCN2CC(C)CC(C)C2)CC(C)C(=O)C=CC(C)=CC1COC1OC(C)C(O)C(OC)C1OC,2,3.015849217,CCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(O)C(N(C)C)C2O)C(CCN2CC(C)CC(C)C2)CC(C)C(=O)C=CC(C)=CC1COC1OC(C)C(O)C(OC)C1OC
7861,0.4407596392131887,0.7072209538938025,0.0109622122369801,0.2814379805963378,0.3823075361946328,0.035158504085343,0.005962685384121,0.0326278720704607,0.3524254250467767,0.315862103650507,0.0687205349118712,1.0,0.4836880229447246,0.3618688516786077,0.0980147177213608,0.9724867941726588,0.0,0.493427762360789,0.0099459420628221,0.1148000459341394,0.8540522704638975,0.0,0.0193171191823925,0.0473494930086394,0.0072535438822354,0.0,0.0347886472920291,0.4881475894642528,0.0,CCOC(C)CC(OCC)OCC,2,1.654,CCOC(C)CC(OCC)OCC
1720,0.5751952504644946,0.7639551394553261,0.0206694510976068,0.2980208929472598,0.4047492749549622,0.0227906934468565,0.0660272486442482,0.0106508677471487,0.3472940929193505,0.507939330494199,0.0103079165089854,1.0,0.7334720188607233,0.3573868212382913,0.3063107587903801,0.9506028083350192,0.0115767665244659,0.4267035137182734,0.0187532551498715,0.0522624690417084,0.858088454265784,0.0507625453923698,0.0315073813801688,0.0896593703181609,0.0624063800223332,0.0154832192588968,0.204001783964312,0.4877633607282092,0.0979098745934878,CC(=O)n1c(=O)oc2ccc(Cl)cc21,2,1.781455829,CC(=O)n1c(=O)oc2ccc(Cl)cc21
10680,0.4422536726226593,0.9361355368172448,0.0147667214315406,0.2476815492961429,0.2713724998723041,0.0244962839219488,0.0662875570209478,0.0156394918322103,0.3472372716914616,0.4379538640639386,0.0167021566902916,1.0,0.7545270865128632,0.3623881440015847,0.2757066938934547,0.9738821721558052,0.0102262712915428,0.5879442845568149,0.013397747885275,0.0,0.8556581880734186,0.0,0.0220568098261454,,,0.0,0.2040149784703585,0.4879530905036391,0.0,CC(Cl)(Cl)C(=O)O,3,1.289072732,CC(Cl)(Cl)C(=O)O
6889,0.4423087873646789,0.9352068203179444,0.0140659949721886,0.2566509280206699,0.4726208463317056,0.0353011962482369,0.0660274359830942,0.018946063281924,0.3491025218675707,0.456156005178139,0.0681714385393314,1.0,0.5484900430845653,0.3574603566758985,0.1801333394064463,0.9509041761131288,0.0,0.3932359249199134,0.0127619834413893,0.0219728006738215,0.8565717179581847,0.0317100888259794,0.025161939655198,0.1545041261579287,0.0333590028960697,0.018871444856078,0.2040017865676322,0.4879380107613086,0.0,CC1CC(OC(=O)COc2ccc(Cl)cc2)CC(C)(C)C1,3,1.61744909,CC1CC(OC(=O)COc2ccc(Cl)cc2)CC(C)(C)C1
11297,0.5769652701332875,0.5058446587882522,0.0094182386824758,0.3195917303283769,0.2013510263114029,0.0,0.0059948515744673,6.257541731269304e-05,0.3252552612158696,0.2914063631680516,0.0292568759261472,1.0,0.499055807033069,0.3616853296452368,0.1343372985951267,0.9722545075233978,0.0,0.5003961713790096,0.0085451051525655,0.0280895348853616,0.7230242626200877,0.0,0.0055860703502872,,,0.0,0.0177823404816162,0.5348788615749649,0.210294803644715,CCCC#N,1,2.579450652,CCCC#N
3648,0.4422707780720298,0.7107521447423787,0.0104119242265286,0.3162307482679945,0.3705287691052126,0.0235816948864559,0.0109360434936508,0.0127756549743119,0.347364260021638,0.3916023788383603,0.0197823962175663,1.0,0.5163339811206057,0.3572504160256321,0.1900615128184775,0.950065063137331,0.0,0.4103706561403261,0.0094466694204486,0.0583792032532485,0.8565174162756131,0.0063445084526332,0.012091802733148,0.0678362621375203,0.0036267719411177,0.0069812980203296,0.0348392863764106,0.4879543501584029,0.0,CC(=O)OCCc1ccccc1,2,1.559573238,CC(=O)OCCc1ccccc1
9985,0.5773172762165284,0.9361507851985972,0.0205110948356064,0.2661302867771943,0.427708460845177,0.0111906166149052,0.0097332134010179,0.0153518278171734,0.3524292885553496,0.4211353957931221,0.0678968903530615,1.0,0.5810252125295093,0.358270783825313,0.17258604579007,0.9552918262560618,0.0,0.4647392620712255,0.0186095795693324,0.0507989532388439,0.8572708386847273,0.0392619085313567,0.0272011039206616,0.0341831316257422,0.0701041921780055,0.0110987411459961,0.0348559645797588,0.4869013624894375,0.2399195004108197,CC(C)c1noc2nc(C(C)(C)C)ncc12,3,1.340971439,CC(C)c1noc2nc(C(C)(C)C)ncc12
8560,0.9965234549019292,0.9361516053812436,0.0228745620459629,0.2287454239034374,0.4650173085036134,0.044449251013048,0.2091795413605623,0.0163424173659227,0.349095336377103,0.4648399977096989,0.0194215811479027,1.0,0.8038590120324101,0.3572513484443535,0.2880977622745097,0.9501068788273478,0.0175160882192648,0.5617803582279307,0.0207539376088791,0.0497904852353766,0.9966174326314448,0.0354081453505994,0.0486129140627861,0.0905714519789866,0.081675796658344,0.0271195129325306,0.5908965432603465,0.4131884314679175,0.1883210873910004,Cc1[nH]nc(C(=O)Nc2cccc(C(F)(F)F)c2)c1Br,2,1.997663426,Cc1[nH]nc(C(=O)Nc2cccc(C(F)(F)F)c2)c1Br
2982,0.5744894957813271,0.9356424702135204,0.0,0.2525608290491219,0.4322831292324909,0.011091493833384,0.0063449084646265,0.0310583896178483,0.3524254269887916,0.3388114489125142,0.1167534800811477,1.0,0.3930831422609366,0.361838015395897,0.0813769099673977,0.972661490105498,0.0,0.5250276941263406,0.0,0.0,0.5711815517578391,0.0,0.0078495085911162,,,0.0,0.0175455050414014,0.5354780820503866,0.086913190488057,CCCC[N+](CCCC)(CCCC)CCCC,2,2.085806727,CCCC[N+](CCCC)(CCCC)CCCC
1156,0.3447364443040046,0.9356491633831032,0.0,0.0230716491944378,0.4807464660491559,0.0,0.135827745326169,0.0187495234158608,0.3524254269887921,,0.0966803785356799,1.0,0.4874516819516953,0.3572711364130752,0.1486905526412629,0.8656367915062214,0.0072086322140487,,0.0,0.0,0.5933638977029687,0.0161929921688284,0.0196565705124504,0.1395186033938635,0.0239506741958061,0.0052359735152472,0.2040105826799834,0.7857670037985145,0.0,CCCC[PH](CCCC)(CCCC)Cc1ccc(Cl)cc1Cl,1,3.309908748,CCCC[PH](CCCC)(CCCC)Cc1ccc(Cl)cc1Cl
551,0.5747225240196661,0.7457655766051102,0.0207169579762069,0.3407772994697473,0.3575764450676464,0.0345101948086376,0.0073805402380474,0.0178138843021044,0.3491486545435735,0.4682851001253276,0.0205244918101572,1.0,0.6527743873413437,0.3604146569888868,0.1952664794824986,0.9654470617160472,0.0059250464290919,0.4063670032787095,0.0187963578240333,0.0,0.856613956787133,0.0161929921688284,0.025413589760092,0.0301395381999752,0.0345428495674741,0.0086035824144016,0.034845517764697,0.4879064963614717,0.1124163097316074,CCOC(=O)c1ocnc1C,2,1.751269587,CCOC(=O)c1ocnc1C
9252,0.5770372302945066,0.7478880162652475,0.0164730101545952,0.281745684169818,0.4402987439990281,0.0,0.0111679526416963,0.0097176174564247,0.3253644502386014,0.3406468787855116,0.0374300409808614,1.0,0.5331268230072321,0.3570493107443272,0.2370202992300973,0.9491433258159876,0.0,0.4698742051368101,0.0149458522655842,0.0520192371545402,0.7231129877897102,0.0384159263729178,0.0199985371921487,0.1991682921703557,0.0316580526978606,0.0252995068627261,0.0177857742742828,0.5348651684137973,0.2214325460361766,N#Cc1ccc(C2CCCc3cncn32)cc1,1,3.047817883,N#Cc1ccc(C2CCCc3cncn32)cc1
6229,0.4424099996535144,0.7426930164796405,0.0628199291355727,0.2581602929167358,0.4088052196953027,0.1003008263055923,0.0067150708979303,0.0797624815701552,0.3472480530152627,0.4430994160584111,0.0451260027191131,1.0,0.590261771256892,0.361209732256665,0.1487861926644423,0.9690835979508566,0.04277648776522,0.5875740162402158,0.0569961027998778,0.0,0.8556565172875986,0.0,0.0455562219426799,0.0258710025613917,0.108417631455319,0.0,0.0348529836960473,0.4879110668818809,0.0,O=C(O)C(O)C(O)C(O)C(O)C(O)CO,2,1.792996949,O=C(O)C(O)C(O)C(O)C(O)C(O)CO
4067,0.439428003439789,0.936180229767581,0.008008867950672,0.2654636143424393,0.3877042649776969,0.0126340903972739,0.0115376832331959,0.0052246875684245,0.3530397953939971,0.3324603470793365,0.0591645062370716,1.0,0.4462732763673919,0.3567490256852954,0.146942076816132,0.9475780014054404,0.0,0.5856678272232096,0.0072663924857671,0.0,0.7122075426019147,0.017094017094017,0.0058469260887625,0.0730229006955013,0.0479013483916122,0.0045344860777466,0.0347353951717932,0.4883122088559627,0.0,Cc1cc(O)c(C(C)(C)C)cc1C,2,2.23825322,Cc1cc(O)c(C(C)(C)C)cc1C
9964,0.4405181495672667,0.9378581983722328,0.00730814149132,0.0157209284054326,0.4329559254521659,0.0223844605761725,0.1437071809039578,0.0195771861397209,0.3513600546521161,0.3754518241446337,0.0073150520623366,0.9003492792966695,0.8248466806554736,0.35746779725651,0.3019029713242546,0.8234934099608325,0.0056513233957859,0.5261207409874875,0.0398556060415581,0.1275694266967628,0.8535443418718476,0.0161929921688284,0.0504098458110604,0.0881771096099518,0.0217606316467063,0.0052359735152472,0.2040105933577894,0.488253739357772,0.0,COP(=S)(OC)SCSc1cc(Cl)cc(Cl)c1,1,2.896752584,COP(=S)(OC)SCSc1cc(Cl)cc(Cl)c1
9639,0.5751581017516332,0.7301589769509846,0.0051901264870642,0.276110972756719,0.5200862501420566,0.0230189902985977,0.0112854968585163,0.0067413735579888,0.3527063780058785,0.4492448782810891,0.1229749065443591,1.0,0.459917968127873,0.3570261358204045,0.1543032610297872,0.94896440753933,0.0,0.5082076042812131,0.0047089671521703,0.0819812683068584,0.8533595465354139,0.0199841225153863,0.0141861663910631,0.2581562524314108,0.0349164124699611,0.0352416337297921,0.0347526136342033,0.4882402654265368,0.0514102114613272,CCCCCCOC(C[n+]1ccccc1)c1ccc(C2CCCCC2)cc1,1,3.1662157260000003,CCCCCCOC(C[n+]1ccccc1)c1ccc(C2CCCCC2)cc1
2378,0.442334123317728,0.9381447892186188,0.0171697777073972,0.241599357347794,0.510245769176686,0.0354438884111308,0.0104065469359108,0.0181134609416756,0.3488463321599954,0.3901079142133685,0.1250183167908167,1.0,0.4759075340301016,0.3579713469197781,0.1549539019387505,0.9535401775503276,0.0,0.4125240748958418,0.0155780248199565,0.0798683376910345,0.856605502382476,0.0837482488758132,0.0183311820415543,0.2810017696039887,0.0872261808612092,0.0762350189769111,0.0348439438288773,0.4879130693801291,0.0,CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,2,2.537182923,CCC(=O)OC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C
10566,0.4422264642393303,0.937920419312274,0.0213741364635087,0.0259767947068581,0.441560824846083,0.0555796859789708,0.6409743147012739,0.0416608507468306,0.3515783224576482,0.4234493192137586,0.0595369140420793,0.863310380692123,0.5982758933751502,0.3637467064895905,0.1344861585134621,0.4905683381134001,0.0160368843562222,0.4702467076359292,0.0229162550959932,0.0842484581873426,0.8547160222540048,0.0,0.0465208059659516,,,0.0,0.1650809710549085,0.4880745652335048,0.0,CCO[Si](C)(CCP(=O)(OCC)OCC)OCC,2,2.481,CCO[Si](C)(CCP(=O)(OCC)OCC)OCC
4151,0.5959220053639427,0.7697739913759629,0.031279320651636,0.3230152139418277,0.5008617212130917,0.0235816948864559,0.0112970423865754,0.0323176427270448,0.3488733676165022,0.4447421318603726,0.029998971518738,1.0,0.6418345975733948,0.3568745115688645,0.2216687832367648,0.9483102633289888,0.0059250464290919,0.4145389985567644,0.0283795190459941,0.0589213878231765,0.8565903614915986,0.050724273863772,0.0464900421693101,0.1782848394836191,0.1226335321246329,0.021001343661124,0.0348440281003154,0.487912351316723,0.2213205096880039,CCOC(=O)c1cnn(C)c1-n1c(CC)nc2ccccc2c1=O,2,2.252428733,CCOC(=O)c1cnn(C)c1-n1c(CC)nc2ccccc2c1=O
9806,0.5815877671243077,0.7296053571230453,0.0368217898216512,0.1184857621820735,0.3993929781233188,0.012180793724421,0.1356451601250335,0.010263378772228,0.3468392714688915,0.4203826671699959,0.0085801761209257,1.0,0.7583177140675015,0.3572554677048841,0.2434634305000052,0.8493890665384575,0.0048868076169572,0.5243813689305534,0.0424956448339648,0.0782451016980705,0.9952008992569158,0.0094099417609976,0.0358092616141646,0.0939775285529416,0.011514283189158,0.0060459814369954,0.1745016959789032,0.4852883465443419,0.2414533861925549,N=C(N)SCc1ccc([N+](=O)[O-])cc1,1,2.847667239,N=C(N)SCc1ccc([N+](=O)[O-])cc1
5977,0.4430980437317431,0.707827727686124,0.0140659949721886,0.3221485440639114,0.2469459154093756,0.0353011962482369,0.0035848393478353,0.0196425387308835,0.3491645362813333,0.5414401290830767,9.134120781371808e-05,1.0,0.6121723106584304,0.3640407431586743,0.2008973728073657,0.9830182056294212,0.0061097272435814,0.4416760906087281,0.0127619834413893,0.0,0.8573778368307352,0.0,0.0186789336618117,0.0129087470659252,,0.0037023923787444,0.034872072720064,0.4878965792407669,0.0,O=C1OCCO1,3,0.944788545,O=C1OCCO1
3050,0.5956331261405732,0.7272686296374735,0.0182466002890001,0.1184590497315738,0.4222908759777792,0.0118621935246749,0.1356452826072112,0.0403431291470468,0.3491291755520181,0.3521894043383471,0.0279407320719979,1.0,0.7264930472638802,0.3592713729396081,0.2130910389713466,0.8493600830819147,0.0,0.497302212507499,0.0256424992367234,0.0572634389105794,0.8556512497662702,0.0125062767852494,0.0387032304172038,0.0691338409732313,0.011514283189158,0.0036275888621972,0.2040017869456384,0.488020745361918,0.2388504534197288,CCN(CC)C(=O)CSc1ccc(Cl)nn1,2,2.224243921,CCN(CC)C(=O)CSc1ccc(Cl)nn1
227,0.5788685727201239,0.9422150549685924,0.1703675844731684,0.0320192726506615,0.7017892817675995,0.1788983961661411,0.1360423801703778,0.154532945721386,0.3449565383228455,0.4726862516765349,0.1058802150396319,1.0,0.7438756873300425,0.3568426020068828,0.2286891382748631,0.8461013239669138,0.0838440096552464,0.5107961796363636,0.1666133869722166,0.2140506114186351,0.8560036683944754,0.0644126105377281,0.2027679381786057,0.0,0.3133461132516658,0.027430831078662,0.1745799391728579,0.4878236837962079,0.2086288631171047,CC(O)CN(CC(C)O)c1nc(Nc2ccc(S(=O)(=O)O)cc2)nc(Nc2ccc(C=Cc3ccc(Nc4nc(Nc5ccc(S(=O)(=O)O)cc5)nc(N(CC(C)O)CC(C)O)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)n1,3,2.054276935,CC(O)CN(CC(C)O)c1nc(Nc2ccc(S(=O)(=O)O)cc2)nc(Nc2ccc(C=Cc3ccc(Nc4nc(Nc5ccc(S(=O)(=O)O)cc5)nc(N(CC(C)O)CC(C)O)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)n1
7404,0.9965229610295132,0.936151379989161,0.0113541439854312,0.2758488373721655,0.4164286597971626,0.032587057488373,0.0660272806662591,0.0101390340728975,0.3531241814589033,0.5008321037626715,0.0194215811479027,1.0,0.7690607265196272,0.3571230508129436,0.2980612028921419,0.9494825376103572,0.0119117249191058,0.5661778211507447,0.0103015391246565,0.0219728006738215,0.9966164014474748,0.0501838567207952,0.036343351950736,0.0612533319278681,0.0768312661215753,0.0141305353580117,0.2040017846215528,0.413188647837051,0.1709715830602804,Cc1c(Cl)ccc2[nH]c(C(F)(F)F)nc12,0,4.0279201360000005,Cc1c(Cl)ccc2[nH]c(C(F)(F)F)nc12
11697,0.5771401702682406,0.5120655915046325,0.0188364773649517,0.1180052089800022,0.312211514660581,0.0,0.1356450139832387,0.0116935227170212,0.3250770614240548,0.3012229999549826,0.0190403006249754,1.0,0.6413052936581901,0.3622971203379936,0.2171034816021813,0.8493960026485362,0.0,0.5007821510347508,0.0261776907742317,0.1065137439189993,0.7232451871101225,0.0,0.0178570405962267,,,0.0,0.1745016917934818,0.5348319087285452,0.2370340572539979,N#CCCSCCC#N,2,1.522499991,N#CCCSCCC#N
5152,0.4422703631646307,0.7078298093363464,0.0104119242265286,0.3001554837531262,0.4382178416363911,0.0235816948864559,0.0089386682269693,0.0127756549743119,0.349161647780258,0.3896889941746644,0.1137850977107842,1.0,0.4530308393938337,0.3591372858136306,0.1238849874213618,0.9592943559282032,0.0,0.4102483417427842,0.0094466694204486,0.0280895348853616,0.8565180196418033,0.0,0.012455563898061,0.0470875340487315,,0.0,0.0348392971328237,0.4879542807202726,0.0,O=C1CCCCC/C=C\CCCCCCCCO1,1,2.872,O=C1CCCCCC=CCCCCCCCCO1
10780,0.5808612456859159,0.7033543639772221,0.015305132722342,0.2859534094436189,0.2666720494210046,0.0119687072536806,0.0065522702802998,0.0067413735579888,0.3417728098995983,0.3078487531439095,0.0205244918101572,1.0,0.6203426294831259,0.3613062185592315,0.1193062321414398,0.9698649852180168,0.0,0.507863441755804,0.0138862448591081,0.0,0.860016501121033,0.0,0.0180474390970589,0.0129087470659252,,0.0,0.0349537712810063,0.4853868897864479,0.1642639860191116,CC(C)CON=O,1,2.400563259,CC(C)CON=O
9579,0.5740460414726474,0.7527986030467384,0.0226568221857123,0.2746551719934349,0.5192812952461153,0.058740198971799,0.0109585023929598,0.0581216737035435,0.3491183970630148,0.438449933916147,0.0843348921174448,1.0,0.5531781840188296,0.3572333520032412,0.1606850126309971,0.9498486069654668,0.0,0.3766568820296618,0.0205563836856378,0.0264315859727644,0.8566147235090497,0.0277705316732275,0.0390758824946751,0.2111231158903166,0.0952312475885239,0.0398795952175363,0.0348470948957323,0.4879210965496307,0.0516389313745065,COc1cc(C(=O)OC2CCC(N3CCCCC3)CC2)cc(OC)c1OC,2,2.76398174,COc1cc(C(=O)OC2CCC(N3CCCCC3)CC2)cc(OC)c1OC
8180,0.5747578960962556,0.7401380854526008,0.0063857162651675,0.3071677817370387,0.4764498050205702,0.0,0.0115861181231363,0.0299020392192443,0.3548178341430658,0.322146312011319,0.0292568759261472,1.0,0.475877519405794,0.3567822936120316,0.193991725072311,0.9477949264446718,0.0,0.5334181621584562,0.0057937177852409,0.0801223833012727,0.7152073359365493,0.0230804575396381,0.0140256537318742,0.2178912440426022,0.0391923478606474,0.0286608364593282,0.0175697712481518,0.535411290615918,0.1257175656663952,Cc1ccc(C(=CCN2CCCC2)c2ccccn2)cc1,2,2.520388385,Cc1ccc(C(=CCN2CCCC2)c2ccccn2)cc1
6338,0.4429397788065037,0.9356463418724512,0.0312357726795858,0.2540218699822293,0.5749778021758853,0.0707450846593678,0.0078776795132449,0.0382018140883105,0.3488704733455943,0.3987219619793429,0.2399217162926991,1.0,0.4704757016418973,0.360489279577702,0.1164281907699187,0.9658267292912288,0.0053748415262029,0.4109667507505542,0.0283400082613458,0.0842686046560849,0.8571532333585283,0.0,0.0375500539303224,0.1545432813940185,0.0072535438822354,0.0,0.0348766722800645,0.4878635337449279,0.0,CCCCCCCCCC(=O)OCC(CC)(COC(=O)CCCCCCC)COC(=O)CCCCCCC,2,2.188989518,CCCCCCCCCC(=O)OCC(CC)(COC(=O)CCCCCCC)COC(=O)CCCCCCC
12403,0.5747099586998361,0.7475892637921563,0.0197351491518042,0.2795110967949952,0.4483632687344258,0.0354438884111308,0.0066596557240368,0.0547345048403926,0.3489164253547508,0.4259787814590943,0.066961328761825,1.0,0.5836377985651702,0.3613023977964391,0.1450421362806571,0.9700519821100808,0.0058740282821991,0.4108753569009369,0.0179055692246906,0.0550633054280542,0.8565828055086968,0.0282886979555156,0.0327402153700014,0.110531509536629,0.0668855020008918,0.0166016285868351,0.0348439582915153,0.487912884893973,0.1520268670019494,CCOC(=O)C1CN(C)C2CCCC(C)N2C1=O,2,1.744626948,CCOC(=O)C1CN(C)C2CCCC(C)N2C1=O
10217,0.5758871182400054,0.7220922583760511,0.0192600803658029,0.2691091620565718,0.3569901594788789,0.0,0.135864794801117,0.0101390340728975,0.3488613821119137,0.4189972367681374,0.0292568759261472,1.0,0.6934107302998657,0.3595895970854025,0.2031260795452398,0.845285396298708,0.0,0.5363575589815599,0.0290009159318259,0.0514484341479737,0.8556606057583847,0.0161929921688284,0.024892344481833,0.0548084217023289,0.0217606316467063,0.0039269801364354,0.1745121573579482,0.4880199547831875,0.2261218452498695,CCCc1cc(=O)[nH]c(=S)[nH]1,2,2.134143944,CCCc1cc(=O)[nH]c(=S)[nH]1
9152,0.5736088743068188,0.7534403025212815,0.0151744888061917,0.1184009507090766,0.425666094082009,0.0235816948864559,0.1356454309575346,0.0185283268263595,0.3491641023411745,0.3930798210235386,0.0103079165089854,1.0,0.641715841507988,0.3574514729623388,0.2289719969565178,0.8493132678792054,0.0,0.3773226353348989,0.022855192974264,0.050048270473507,0.8556620460999607,0.017900188080396,0.0259544069101806,0.1033144414523145,0.0456588129002588,0.0205847562535695,0.1745016964204568,0.488010063914976,0.0791361585639376,CC1=C(C(=O)Nc2ccccc2)SCCO1,2,2.060094734,CC1=C(C(=O)Nc2ccccc2)SCCO1
8350,0.5740447864096916,0.9379267810927272,0.0116946099487321,0.2478606420136417,0.4823518203402616,0.0235816948864559,0.0086971539768905,0.0375768894484511,0.3491402673578744,0.3958696222316523,0.115269288895966,1.0,0.4801930511065425,0.3595261706674238,0.1182831657483259,0.9611210248717644,0.0,0.4124090979594612,0.0106104416228156,0.0286317194552897,0.856524455602016,0.013458734850457,0.0195761868885235,0.1198771885623245,0.0072535438822354,0.0414525494010907,0.0348393241297889,0.4879541423664792,0.0598626710332274,CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1,2,2.380062524,CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1
161,0.5751509457188646,0.7538129415647904,0.0194382311605534,0.2808476132086631,0.4689751260726924,0.0,0.0111335263544659,0.0166485185930382,0.3491467220039921,0.3398722372446036,0.0292568759261472,1.0,0.5162890688499006,0.3571819577059926,0.2229146510984354,0.949760014937884,0.0,0.5213211999526302,0.0176361775111797,0.1035453538987273,0.7173507184384806,0.0527978801075822,0.019511976349707,0.2100842232090659,0.1548092105636334,0.0271333723785108,0.0176007871409808,0.5353380071204769,0.1836383619376967,CC(C)C1=Nc2ccccc2C1C(=N)c1cccnc1,1,2.876455384,CC(C)C1=Nc2ccccc2C1C(=N)c1cccnc1
3882,0.5963556817105438,0.9368628535803708,0.0414497515786139,0.2659817569593679,0.6269229703276712,0.035158504085343,0.0660704331662134,0.0754834988441082,0.3490866936986853,0.453908047915141,0.0661179056041379,1.0,0.6610718102479533,0.3572408145585863,0.2257207559804511,0.9497328133917106,0.0057442031551818,0.3832017250377141,0.0376070832061205,0.2106002941231596,0.8557869229046609,0.1002166953761031,0.0954191629264632,0.4078958855003601,0.0798093533674362,0.0553224406827437,0.2040106011822245,0.4879918045616295,0.2192222693252175,CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O,1,3.343437521,CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O
8431,0.5764002399900494,0.7438944802267626,0.0265286327916229,0.3083334411519686,0.4481357893077383,0.0235816948864559,0.0110010260430167,0.0234857872810496,0.3490250159840065,0.4668379179711568,0.038731355634728,1.0,0.6143340772297998,0.3571511884176042,0.1872724649348587,0.9497512245753524,0.006048062309157,0.4245570912834805,0.0240692516298198,0.0,0.8565216274418972,0.0365147320579446,0.0323692837084032,0.1217717068584596,0.0543279092817142,0.0153025948741964,0.034840757219251,0.4879499137236146,0.2139041244626127,CCCCc1ccc2[nH]c(NC(=O)OC)nc2c1,0,3.791160613,CCCCc1ccc2[nH]c(NC(=O)OC)nc2c1
6124,0.5742375833634068,0.726076566336229,0.0080405392030721,0.3762145119314177,0.2406707098182033,0.0118621935246749,0.004046325066798,0.0252360728332269,0.3472496820034606,0.3298156232953969,0.0103079165089854,1.0,0.5734579813760039,0.363514123414939,0.107887967298992,0.980265471673238,0.0,0.488011558439955,0.0072951276018749,0.0919533742435167,0.8556500267992068,0.0,0.0119586346865257,,,0.0,0.0348051242891062,0.4880208776160167,0.2018520936891137,CC(=O)N(C)C,2,1.299845207,CC(=O)N(C)C
4265,0.995656526152741,0.7511878024282114,0.0485916189948336,0.2611685117300675,0.4914737688438662,0.0697452436308173,0.0076451618402307,0.0402974052119072,0.3468283074675108,0.4610075024802548,0.0669516728516835,1.0,0.7370030205307024,0.3601291343326543,0.2072579834378387,0.96458032362894,0.0534043188235304,0.4185132952819484,0.0440868518884358,0.0605793367357737,0.9951938421210308,0.0510823418707841,0.0629588466045528,0.0411011622634505,0.1624261978837105,0.0254912995888609,0.0608287905157372,0.4132594231545016,0.1625150620996328,CC(=O)OC1C(C)OC(n2cc(F)c(N)nc2=O)C1OC(C)=O,2,2.078080038,CC(=O)OC1C(C)OC(n2cc(F)c(N)nc2=O)C1OC(C)=O
7032,0.1406521768828563,0.7454563849559371,0.0,0.2808649647607282,0.3607578458841398,0.0,0.0112940771016126,6.257541731269304e-05,0.354848712520948,0.286037315129127,0.047463739750718,1.0,0.3856251632633601,0.356965795428747,0.1705849670608778,0.9486736526879348,0.0,0.5837635924864711,0.0,0.0,0.5934516406560769,0.023850946298045,0.0,0.1307316038130467,0.0345428495674741,0.0171531585732289,0.002793330565975,0.7853642069528242,0.0,CC1CCCc2ccccc21,3,1.338970587,CC1CCCc2ccccc21
5720,0.4430924757474881,0.707830526166807,0.0140659949721886,0.3035482670051183,0.393320044414468,0.0353011962482369,0.011253923366542,0.0129637405902074,0.3491252888902555,0.5540367431857577,0.0678968903530615,1.0,0.51307472253926,0.356812783155345,0.1427421323120882,0.9478230681154663,0.0061097272435814,0.4458003926983469,0.0127619834413893,0.0280895348853616,0.8574529642367998,0.0,0.0187166291656209,0.0251567922578142,,0.0,0.0348719485478287,0.4878959805158521,0.0,CCCCCCC#COC(=O)OCC,2,1.842394623,CCCCCCC#COC(=O)OCC
9402,0.442418868348148,0.7578636486972042,0.0362912963439497,0.2780455876569817,0.4132860086489255,0.0608547613685726,0.0097098142978437,0.0281134727367148,0.3472178288673688,0.4055200813513516,0.038731355634728,1.0,0.585007456738263,0.3583900748135772,0.201230256369553,0.9553660699536548,0.0232798059404961,0.527352887832733,0.0329268511700579,0.0842686046560849,0.8560031221601787,0.0154075728370171,0.0288837567695778,0.1100105771195696,0.1035216651109652,0.0078539602728708,0.0348514091359161,0.4878995620205705,0.0,CCC(O)=C1C(=O)CC(C(=O)O)CC1=O,3,1.4516861630000002,CCC(O)=C1C(=O)CC(C(=O)O)CC1=O
13069,0.4422958956131984,0.712707055229126,0.0140659949721886,0.2844130973855364,0.4429303193081482,0.0353011962482369,0.0111739146629038,0.0199628429480521,0.3490982018324076,0.4139290716268826,0.029998971518738,1.0,0.5088891045850481,0.3570689993846124,0.1725764785007997,0.9491458345325606,0.0,0.3750805868948274,0.0127619834413893,0.0265811120099755,0.8565376967064422,0.0103605389184842,0.018695871130639,0.1372302863183373,0.0175040894346916,0.0060459814369954,0.0348414066199274,0.4879386501909956,0.0,COc1ccc(/C=C/C(=O)OCCC(C)C)cc1,3,1.412743964,COc1ccc(C=CC(=O)OCCC(C)C)cc1
7682,0.4426334539729779,0.9354317220470448,0.0288327164037292,0.2612192014810936,0.5778130957787486,0.0597974801701858,0.0117213664749872,0.0229552688756188,0.3471708560178084,0.4093017589474187,0.2132570165384081,1.0,0.4715547640349802,0.3566286719908184,0.1363143900309549,0.9469570899883358,0.0118500928581839,0.3823796924433943,0.0261597313266643,0.024338748829441,0.8566990121641557,0.0314999687694481,0.0306195863317365,0.2856327948366508,0.1508320116068511,0.0089544531264267,0.0348605906308552,0.4878635977883284,0.0,Cc1c(C)c2c(c(C)c1OC(=O)CCC(=O)O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2,3,1.879824692,Cc1c(C)c2c(c(C)c1OC(=O)CCC(=O)O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2
1739,0.5737014196116117,0.7404508369326525,0.0151744888061917,0.288987659975097,0.4124613683714836,0.0235816948864559,0.0112413938033661,0.0133465268276579,0.3490022884545117,0.4636104380128938,0.0394734512273189,1.0,0.5540019670585651,0.3569947464017225,0.1662687204837686,0.9487806637356392,0.006048062309157,0.4618337315847639,0.0137677125051633,0.0308318529378149,0.856616278197326,0.01366484520812,0.0185311236037091,0.0964725522217488,0.0586042165137669,0.0052359735152472,0.0348394273304696,0.4879539831831008,0.0770344174659391,CNC(=O)Oc1cc(C(C)C)ccc1C,1,2.918602725,CNC(=O)Oc1cc(C(C)C)ccc1C
4909,0.4394286943986645,0.7518559107995869,0.008008867950672,0.2940225859933489,0.3404179848404486,0.0126340903972739,0.0661104868128533,0.0052246875684245,0.354292941139341,0.3776945738321988,9.134120781371808e-05,1.0,0.6920215566217425,0.3574521455086207,0.4036451763570979,0.9505621651970324,0.0,0.6350173171967756,0.0072663924857671,0.0219728006738215,0.7122291597868347,0.0195360195360195,0.0231950211354108,0.0659836393778577,0.0512502846513989,0.0045344860777466,0.2040193579213384,0.4883122397150065,0.0,Oc1c(Cl)cc(Cl)cc1Cl,2,2.381638887,Oc1c(Cl)cc(Cl)cc1Cl
4326,0.5750394958542004,0.7522721316941173,0.0238642886834656,0.2986616919171327,0.4161160381753847,0.047792594482617,0.010699969483132,0.024857595823623,0.3524287245247728,0.4457096551660888,0.0195893969975152,1.0,0.6435520886604383,0.3574375144210003,0.2160558148693118,0.950863450223056,0.0060386978745332,0.4209359794388049,0.0216519099872487,0.0611215213057018,0.8545445707642253,0.0381448929430475,0.0320993174995704,0.0759714242132235,0.0654095241471157,0.0161129245066158,0.0348010525309189,0.4881102148231003,0.0771377854523041,C/N=C(\O)Oc1cccc2c1OC(C)O2,1,3.347435903,CN=C(O)Oc1cccc2c1OC(C)O2
691,0.581574915275074,0.7543739239873246,0.0170787228567469,0.2964516460293773,0.3575809971143406,0.012180793724421,0.0660272208375774,0.0050394769050991,0.3473425426119899,0.4237970998313102,0.0103079165089854,1.0,0.7409841991595086,0.3572028321007859,0.2763765798406036,0.9497256550474168,0.0048868076169572,0.5244337657409007,0.0154954113611465,0.0508776311414073,0.9952007612937304,0.0154168328399009,0.0238138497698462,0.0591963696329168,0.0345428495674741,0.0052359735152472,0.2040017827391057,0.4852884774764215,0.1141549373874797,Cc1c(Cl)cccc1[N+](=O)[O-],2,1.852637457,Cc1c(Cl)cccc1[N+](=O)[O-]
9469,0.4423056873587438,0.9375195566329046,0.0104119242265286,0.2289962716335178,0.4005006491384014,0.0235816948864559,0.2091795182970706,0.013284044807376,0.3490008803996448,0.401264823617696,0.0285147803335563,1.0,0.5805189942685842,0.3571487190568742,0.2162241050877052,0.949269115970212,0.0053748415262029,0.406301519383343,0.0094466694204486,0.0195670613903706,0.8565207664187375,0.0109890109890109,0.0176529989504617,0.0812565659805728,0.0140064392381388,0.0060459814369954,0.5908965424363969,0.4879504822999901,0.0,COC(=O)C(C)(C)c1ccc(Br)cc1,2,1.970657092,COC(=O)C(C)(C)c1ccc(Br)cc1
9318,0.5769760026315576,0.7553008141762481,0.0289475246936796,0.218671748939117,0.5378561385020161,0.0244962839219488,0.4200767872937425,0.0111961671869409,0.3253544895167104,0.3970979190687963,0.0190403006249754,1.0,0.7156392788393562,0.3568512460442322,0.3488250330112781,0.8652750273893223,0.0117374097768668,0.5052188496648531,0.0262638961225552,0.0844452149315102,0.8556482264624014,0.0450687800896226,0.0477995023868535,0.3238490077306496,0.2334633019234305,0.0151149535924887,0.9999650966288198,0.4880122012744717,0.0787814650405585,Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(I)cc(I)c1O,1,3.403264637,Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(I)cc(I)c1O
11948,0.5773560862593816,0.7633867043012712,0.0575783368633583,0.3025935913377232,0.5729905569912705,0.0505363615890956,0.0088098424499536,0.1205071046385892,0.3524254236780531,0.4191773910099726,0.0569382194592989,1.0,0.6149104575102321,0.3589772769573715,0.155055727062716,0.959251595858099,0.0,0.4859987213895431,0.0522404410840322,0.2290537556423176,0.7226067482712083,0.0341862540711623,0.0807089631470588,0.3063078858400831,0.1027119751311484,0.0398557129509024,0.0347632594899535,0.4882608548038912,0.3022771720008861,OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1,3,1.7786989430000002,OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1
2656,0.5760725749463049,0.7292464902188733,0.0237217680476652,0.1177176439338924,0.3999531986686711,0.0355504021401366,0.1356452427337147,0.030110722616996,0.3490162652387869,0.4818623806118634,0.0470271913277889,1.0,0.7034897919970383,0.3623142554500357,0.1731002885716553,0.8493746975526907,0.006048062309157,0.5165728361635903,0.0306100824338643,0.0308318529378149,0.8568564805443676,0.0264043244041203,0.038497709650296,0.0190478359784586,0.0349164124699611,0.0390749430203633,0.1745016964771568,0.4876695419634519,0.172150526021232,CCC1OC(C)/C(=N\OC(=O)NC)S1,0,4.436,CCC1OC(C)C(=NOC(=O)NC)S1
4413,0.996523852997348,0.9361536273897234,0.0254280567707199,0.2754037708339066,0.5076416596947746,0.045221147885647,0.0114132847452965,0.0211371111317398,0.3489023163447628,0.467785972703715,0.0188623620866269,1.0,0.7211067147827331,0.356870707679808,0.2638865605457407,0.9483025623261596,0.0293762081299746,0.4774152676350619,0.0230707063450728,0.0,0.9966187222316024,0.0316509073822686,0.0494314959608428,0.2402108887971315,0.086051131112037,0.0148126545206389,0.0608763565731985,0.4131881932393099,0.1122174125871075,O=c1c2ccccc2n(-c2cccc(C(F)(F)F)c2)c(=O)n1CCO,2,2.635950159,O=c1c2ccccc2n(-c2cccc(C(F)(F)F)c2)c(=O)n1CCO
10831,0.4422520847661384,0.7069564899053765,0.0147667214315406,0.3161898305771423,0.238286411496581,0.0244962839219488,0.005947007334055,0.0112589689847476,0.3473440797742157,0.3930909520372148,0.0292568759261472,1.0,0.5372881108321136,0.361861069788344,0.1227423945211071,0.9724068722998116,0.0059250464290919,0.580330776824485,0.013397747885275,0.0280895348853616,0.8556534868306046,0.0,0.011122744655331,0.0182557251738753,,0.0,0.0348385219511475,0.487953100651291,0.0,CCCC(=O)O,2,1.5581499559999998,CCCC(=O)O
8499,0.5769657215279038,0.512890100013475,0.0094182386824758,0.2991621562910955,0.3794758796189357,0.0,0.0071374143371051,6.257541731269304e-05,0.3252530646975347,0.291850295646716,0.1050527135947942,1.0,0.422760566336739,0.3609747748174581,0.1079587169616635,0.9683251651841244,0.0,0.5004061590282745,0.0085451051525655,0.0280895348853616,0.7230248756995633,0.0,0.0056717517997601,,,0.0,0.0177823904206723,0.5348787894642795,0.0821232277005156,CCCCCCCCCCCC#N,2,1.756572402,CCCCCCCCCCCC#N
4295,0.5740533259284761,0.7553878503122913,0.0197034778994041,0.3273124097666416,0.4242246249148365,0.0362157852837298,0.0109317037765012,0.0365685932919509,0.3491310052033448,0.408232168553415,0.0205244918101572,1.0,0.5810252125295093,0.3572385848177674,0.170035735159356,0.949906896230971,0.0,0.380413246391675,0.0178768341085828,0.0572634389105794,0.8556700902233658,0.01366484520812,0.0250421032363766,0.1007421494859824,0.0575264994862477,0.0052359735152472,0.0348088039380328,0.4880043876138907,0.0822550252853166,CCN(CC)C(=O)c1cccc(OC)c1O,2,2.030770928,CCN(CC)C(=O)c1cccc(OC)c1O
2646,0.5740572291816328,0.7572479744216769,0.0116946099487321,0.2921885535555625,0.4726805706123385,0.0235816948864559,0.0660246341094843,0.0254609426544557,0.3490165455655827,0.3659478105565919,0.0496900265284907,1.0,0.5681350820557521,0.3570219884326959,0.1739065093349558,0.9489927746512288,0.0,0.5145948468490201,0.0106104416228156,0.0,0.8556633953019714,0.011912857576339,0.0255423056213716,0.1696135549679973,0.0479013483916122,0.0052359735152472,0.2040017855498961,0.4880101192883976,0.0662951816469785,C/C=C/COCN(C(=O)CCl)c1c(CC)cccc1CC,2,2.279,CC=CCOCN(C(=O)CCl)c1c(CC)cccc1CC
10704,0.5775601739874878,0.938055640467344,0.0501553870820879,0.2647262706674892,0.6510998642835478,0.0379022711918217,0.0124073423049225,0.029399350004607,0.3489024001293523,0.4863527714011161,0.2609034964889878,1.0,0.5236167422284076,0.3567366633383875,0.1605271535155852,0.9475167256957698,0.0491917211321379,0.4823446605004117,0.0455056482462599,0.0,0.8561544779658524,0.0563396039361794,0.058057998003411,0.3777594824530337,0.2785802855532321,0.0160369188203281,0.0348362049539567,0.4879700490945782,0.0738483854393677,CC(C)(C)c1cc(Cn2c(=O)n(Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c(=O)n(Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c2=O)cc(C(C)(C)C)c1O,3,2.098419186,CC(C)(C)c1cc(Cn2c(=O)n(Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c(=O)n(Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c2=O)cc(C(C)(C)C)c1O
430,0.9956563753711156,0.9422954436612242,0.0160810784061442,0.0316036833842256,0.4548658173899799,0.0316888750666997,0.1358822502291895,0.0311346668647158,0.3467384932084111,0.4446550654437788,0.0160909705999955,1.0,0.8606508670358228,0.3572098934370945,0.2539068018791174,0.8477937018839253,0.0140237302819323,0.5516908491911394,0.0266877390851457,0.1139329665218768,0.995191075044046,0.0115556796277628,0.0559125797346932,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.2040150027228447,0.4132596070302814,0.1372746804801328,Cc1ccc(N(SC(F)(Cl)Cl)S(=O)(=O)N(C)C)cc1,2,2.045809742,Cc1ccc(N(SC(F)(Cl)Cl)S(=O)(=O)N(C)C)cc1
2072,0.5740572291816328,0.7572479744216769,0.0116946099487321,0.2921885535555625,0.4726805706123385,0.0235816948864559,0.0660246341094843,0.0254609426544557,0.3490165455655827,0.3659478105565919,0.0496900265284907,1.0,0.5681350820557521,0.3570219884326959,0.1739065093349558,0.9489927746512288,0.0,0.5145948468490201,0.0106104416228156,0.0,0.8556633953019714,0.011912857576339,0.0255423056213716,0.1696135549679973,0.0479013483916122,0.0052359735152472,0.2040017855498961,0.4880101192883976,0.0662951816469785,CC=CCOCN(C(=O)CCl)c1c(CC)cccc1CC,2,2.278945675,CC=CCOCN(C(=O)CCl)c1c(CC)cccc1CC
13296,0.5763366246238724,0.7277036374203638,0.0331756368890912,0.0958203026152242,0.5092690289102467,0.0476618015567111,0.1390251115906157,0.0804247131165706,0.3488819771525246,0.4945879240390092,9.134120781371808e-05,1.0,0.8026314261207056,0.3637744253961498,0.2559868207433489,0.8362630941639179,0.0120961246183141,0.5427626567504343,0.0846249169375549,0.3087368338765925,0.8572081914244312,0.0126890169052664,0.0921509394774417,0.0530978544392443,0.0154739299563661,0.1154291707717427,0.17536899367693,0.487599696278987,0.1979258833571247,CN(SSN(C)C(=O)O/N=C1\CSCCS1)C(=O)O/N=C1\CSCCS1,1,3.472,CN(SSN(C)C(=O)ON=C1CSCCS1)C(=O)ON=C1CSCCS1
2537,0.442270401182316,0.7123225915191475,0.0104119242265286,0.29813520708436,0.3986014266183528,0.0235816948864559,0.0660272860161089,0.0127756549743119,0.3491296133322083,0.4136947425928103,0.0103079165089854,1.0,0.5921448673499395,0.3570759069547926,0.2371774823398681,0.9491041083853294,0.0,0.4136214789397091,0.0094466694204486,0.048553912683797,0.8565199510707621,0.0125062767852494,0.0180173781029163,0.1176549097924945,0.011514283189158,0.0060459814369954,0.2040017838389125,0.4879543432371535,0.0,CCOC(=O)/C=C/c1ccc(Cl)cc1,2,2.343,CCOC(=O)C=Cc1ccc(Cl)cc1
11584,0.5747148133595779,0.7423841993851351,0.005103030542964,0.1139898180588501,0.3250882525952105,0.0,0.1358734449651107,0.0051008047451051,0.6253233376627972,0.3526739895204931,9.134120781371808e-05,1.0,0.613523275471339,0.3574128382673497,0.3109412736838524,0.8450243071753568,0.0,0.5520547923841272,0.0147734415689373,0.0,0.7152302946200803,0.0259013472962105,0.0134580564902175,0.0683662632514844,0.0145070877644708,0.0259151039287951,0.1745125468140642,0.5354241955038143,0.1407349576505178,c1ccc2scnc2c1,1,2.556916513,c1ccc2scnc2c1
2675,0.5788659209556479,0.9422093191099666,0.1703675844731684,0.0320192726506623,0.6923160165497276,0.1788983961661411,0.1360421944450962,0.1565665050536422,0.3449565404411341,0.4724662459369915,0.0289861846259054,1.0,0.7639599858291807,0.3568426020068859,0.2425429015986491,0.8461013239669047,0.0858407566792314,0.5103362923023753,0.1666133869722166,0.2140506114186351,0.8560019446453692,0.0644126105377281,0.2029721456383011,0.0,0.2321176959192707,0.027430831078662,0.1745799315592197,0.4878236837962095,0.2199833672780761,O=S(=O)(O)c1cccc(Nc2nc(Nc3ccc(C=Cc4ccc(Nc5nc(Nc6cccc(S(=O)(=O)O)c6)nc(N(CCO)CCO)n5)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)nc(N(CCO)CCO)n2)c1,2,2.740011244,O=S(=O)(O)c1cccc(Nc2nc(Nc3ccc(C=Cc4ccc(Nc5nc(Nc6cccc(S(=O)(=O)O)c6)nc(N(CCO)CCO)n5)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)nc(N(CCO)CCO)n2)c1
408,0.443509834596175,0.7431729228594679,0.0119598566875828,0.3331714338209915,0.3761630107110359,0.0109284999221816,0.0117003118506516,6.257541731269304e-05,0.349055515652535,0.45650331433406,0.0103079165089854,1.0,0.5303441805156587,0.3565701557397223,0.2565046432256528,0.946609715684128,0.0,0.4055287371562784,0.0108510982202187,0.0501023048547095,0.8580143730470428,0.0288820090740949,0.0126085233606918,0.1273158285556619,0.0380193254137702,0.0089383658939917,0.0348835004933876,0.4877830712962738,0.0,Cc1ccc2ccc(=O)oc2c1,2,1.624803002,Cc1ccc2ccc(=O)oc2c1
4388,0.5755042732276523,0.9356429619267816,0.0133098438211365,0.253793697923867,0.4746596244128929,0.011719501361781,0.0660274359124327,0.0258725069857828,0.3524300268925946,0.3396633593062942,0.0586969588307505,1.0,0.5633505679396332,0.3572438907903267,0.1679504110057042,0.9499056002272394,0.0,0.5068126861677329,0.0120759325443149,0.1318290111876381,0.8533601566786407,0.0241911731910711,0.0260673270760755,0.1520259925377987,0.0391923478606474,0.0121296329047162,0.2040017864820181,0.4882402609125608,0.1220480551230116,CCOC(C1=NCC(CC)(CC)CN1)c1ccc(Cl)cc1,1,2.915720556,CCOC(C1=NCC(CC)(CC)CN1)c1ccc(Cl)cc1
9358,0.5738857781664779,0.7444732996630719,0.1141748649023139,0.255825149893186,0.5546196198141711,0.1226825478307676,0.0073598627124792,0.1370111314622743,0.352445621096581,0.3771278610253615,0.1448522152030133,1.0,0.6480560975333165,0.3607122395569245,0.1363499795902171,0.9669694535810056,0.0975612341942961,0.5185924338671632,0.1035900935687217,0.0814948914008186,0.8544334058212264,0.0528086488082407,0.0917264598786251,0.1223758070486559,0.3713923605043026,0.021273458271392,0.0348408412790825,0.4881013756193921,0.1671216530180134,NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(N)C(O)C1O,3,1.684413544,NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(N)C(O)C1O
8971,0.5769660220103072,0.4884415295041562,0.0094182386824758,0.4759957543861271,0.0971598494714073,0.0,0.0042186357483686,6.257541731269304e-05,0.322054486738262,0.2918746481068507,0.0103079165089854,1.0,0.5686047385017109,0.3629622247717933,0.1739051710453211,0.9795936861095316,0.0,0.4983308113589504,0.0085451051525655,0.0302896683678868,0.7230205843201256,0.0,0.0053280179848159,,,0.0,0.01778253306097,0.53487880927041,0.3343001506938147,CC#N,2,1.074394337,CC#N
10218,0.5734049597889792,0.7532051432097842,0.0206021496862566,0.3193817742931595,0.4192484482933196,0.0,0.0121374346934388,6.257541731269304e-05,0.3544954948456845,0.3277303715001305,0.0095658209163945,1.0,0.508849092735647,0.3566842470216597,0.2352402307061404,0.9473273688559632,0.0,0.587473703592293,0.0186921930281424,0.0497618667987381,0.6015261286608328,0.0605973572678719,0.0117866399607201,0.2396136398487947,0.0914715244990781,0.0326863013029614,0.0174351652172101,0.5357253993595436,0.1479077407873503,Nc1ccc2c(c1)Cc1cc(N)ccc1-2,2,2.263432527,Nc1ccc2c(c1)Cc1cc(N)ccc1-2
9270,0.5735991406870158,0.7355741508570661,0.0127714325303351,0.1176953885914068,0.4869324440004448,0.0126340903972739,0.1356456262199781,0.0232553742378894,0.3524241014803292,0.3132640781993103,0.1306971637885949,1.0,0.4958338478642582,0.3572409431969708,0.1339853292954285,0.8492975922291227,0.0060587090966886,0.6052989481216103,0.0206749160395826,0.0708153405825946,0.7113082296021535,0.0094099417609976,0.0190537071409548,0.1497654077366872,0.0491289163391381,0.0060459814369954,0.1745017000322891,0.4883121253835704,0.0540477672441684,CCCCCCCCNC(C)C(O)c1ccc(SC(C)C)cc1,2,2.287818455,CCCCCCCCNC(C)C(O)c1ccc(SC(C)C)cc1
1090,0.4422892558947708,0.7457274999862392,0.0184207921772006,0.2844131937403888,0.4111862102709195,0.0362157852837298,0.0109250953533606,0.0179377671254238,0.349121441123309,0.4306167128108653,0.029998971518738,1.0,0.5255141591653913,0.35725171511576,0.1748604215900388,0.9499944833768912,0.0059250464290919,0.414860544501184,0.0167130619062157,0.0,0.8565242862417334,0.0115556796277628,0.0183348000451218,0.1094351405326146,0.0349164124699611,0.0060459814369954,0.0348409002204203,0.4879420052881271,0.0,CC(C)CCOC(=O)c1ccccc1O,2,1.86742745,CC(C)CCOC(=O)c1ccccc1O
1216,0.9965239121985984,0.9361535371186144,0.0354401314356974,0.2753707342652984,0.498925948919629,0.0569486449372152,0.0109487040088347,0.0232483710786242,0.3468508420700096,0.5028929435953623,0.0478450202736453,1.0,0.760508509646856,0.3572087225856709,0.2129654436860068,0.9499738807409358,0.0327167573147649,0.4929660318997319,0.03215459492466,0.1103412035345119,0.996723247257786,0.0272183147521671,0.0605487596003232,0.1567454953833464,0.0599266313583953,0.0285186385738241,0.060876359257184,0.4131881106908587,0.1635626223657343,CCCN(CC1CC1)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-],2,2.146770023,CCCN(CC1CC1)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
10004,0.996522909636668,0.9361412579908012,0.0135157069617371,0.2756394150335127,0.42284855051575,0.0563114445377229,0.011191795313082,0.0179984947936189,0.348920348243489,0.5068875858026352,0.0288960608564836,1.0,0.6664890879631344,0.357034101107866,0.2491482260496864,0.9489819114040586,0.0239844511939361,0.5294782403041226,0.0122627107990158,0.024338748829441,0.9966172189236604,0.0115556796277628,0.0282974506207905,0.1241051955569304,0.0316580526978606,0.0060459814369954,0.0608763114925006,0.4131885371770153,0.0,Cc1ccc(C(=O)CC(=O)C(F)(F)F)cc1,1,2.884955765,Cc1ccc(C(=O)CC(=O)C(F)(F)F)cc1
5199,0.4421796941339346,0.9378641450867976,0.0231952334765137,0.0243843215941251,0.424245213268082,0.0449428602973822,0.1391448045593751,0.0403961272406352,0.3516183536336383,0.4596460038027604,0.0362055910756218,0.8566224324133549,0.7550102823650159,0.3620658102064831,0.1983404374851179,0.8419456376853277,0.0178402192545944,0.2610628494502218,0.0336560047412941,0.0,0.9948840818916672,0.0234134944373521,0.0515934387177982,0.0410637947463515,0.0145070877644708,0.1331882993464028,0.204001790505169,0.4880994847028495,0.0,CCOP(=O)(OCC)SC1C[S+]([O-])CC1Cl,0,4.144,CCOP(=O)(OCC)SC1C[S+]([O-])CC1Cl
1933,0.9956563645712208,0.7670220219716672,0.0247273303113679,0.2863612043831823,0.4598780298812578,0.0343013552196864,0.0076897688242806,0.0226537971213041,0.3488939646731538,0.4789971805079535,0.0563688777092871,1.0,0.7031575820068325,0.3600818428218262,0.1983170057847728,0.9639813323147308,0.0293031451043725,0.4911532570888933,0.0224349419011871,0.0578070073658518,0.9951934901926144,0.0344372901953522,0.04591808099468,0.1336113169183387,0.0599266313583953,0.0193646546897369,0.0608287812801261,0.4132595185810415,0.1466244743994023,O=c1c(F)cn(C2CCCO2)c(=O)n1C1CCCO1,2,2.193735669,O=c1c(F)cn(C2CCCO2)c(=O)n1C1CCCO1
7860,0.4399652453306253,0.7424888403079619,0.0049605099071636,0.2552465576196596,0.3630126604669491,0.011719501361781,0.0082346693042681,0.0124033920325368,0.3529582929244828,0.3036449205578502,0.0677038911330104,1.0,0.4381044047802315,0.3599122657236571,0.1178610781917557,0.9630845199530006,0.0,0.5103704643886201,0.0045006375603886,0.0,0.8535079642905696,0.0888129915252536,0.0065891741798827,0.0656496956522161,0.0823457121221682,0.0975477826950737,0.0347536527744805,0.4882434514601009,0.0,CC(C)C1CCC(C)C2OC12,3,1.348,CC(C)C1CCC(C)C2OC12
10973,0.4413916673647866,0.7107498332825989,0.0067578534808685,0.1140502444822379,0.2754659032859279,0.0118621935246749,0.1358734578443322,0.0064171610508044,0.3418448067657187,0.3624044653540395,9.134120781371808e-05,1.0,0.6533954572962782,0.3591520876249378,0.3014562483313971,0.845034000266422,0.0,0.5426733165125244,0.0162748513855713,0.0,0.8546115355157344,0.0089724899003046,0.012266746022391,0.0365114503477506,,0.0148095695149779,0.1745125451566904,0.4880212897411857,0.0,O=Cc1cccs1,2,2.088389801,O=Cc1cccs1
13000,0.5740462105430433,0.9377071586567444,0.0381242700766048,0.2535496937294657,0.505148844208071,0.0724315705674597,0.0096657331679723,0.0719382302567701,0.3488903300854311,0.4346579464481964,0.0656604808865529,1.0,0.5886389810620531,0.3585627435011926,0.1751477220414317,0.9563960950029328,0.0298415393337604,0.4175913808310736,0.0345898960147985,0.1075338188408662,0.8568594661184348,0.0522299782642301,0.044213599884865,0.2198382461365578,0.1040940492167672,0.0490521307512847,0.0348639434100313,0.4878635053675699,0.0562719060387078,C/C=C1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23,0,4.014321604,CC=C1CC(C)C(O)(CO)C(=O)OCC2=CCN3CCC(OC1=O)C23
12676,0.4424442116949505,0.9389170681026808,0.0373918723648528,0.2474685823744754,0.5898325062413827,0.0840083797663468,0.0107327334542843,0.0654640433795875,0.3490767367410605,0.4134856084480815,0.1800765543832367,1.0,0.5058581822768751,0.3578240331212598,0.158806921905779,0.9528355903767748,0.0412789274972313,0.4132870891731822,0.033925396454805,0.0842686046560849,0.856626425348672,0.0847702233073675,0.0453264529842204,0.4220809833532457,0.2303746545585786,0.0406192391428624,0.0348544887319949,0.4879096580645914,0.0,CC1=CCC2CC(CC3(CCC(C)C(C(C)C)O3)O2)OC(=O)C2C=C(C)C(O)C3OCC(=CC=CC(C)C1)C23O,2,2.353483276,CC1=CCC2CC(CC3(CCC(C)C(C(C)C)O3)O2)OC(=O)C2C=C(C)C(O)C3OCC(=CC=CC(C)C1)C23O
2793,0.5779109455770357,0.7285690266907655,0.0206971634434569,0.2987452601333987,0.4113626630286925,0.0,0.0660259191182253,0.0230775771086249,0.3252483570470902,0.3724973817333347,0.0199652727488814,1.0,0.6435520886604383,0.3583546455368182,0.2350115928004052,0.9556088053765628,0.0,0.4836875519046223,0.0187783983764659,0.0865732577116373,0.725154287246476,0.0125062767852494,0.0314512043494297,0.0818121904189409,0.011514283189158,0.0046831970833925,0.2040017842731544,0.5347462420954102,0.3213601349879872,CC(=NC#N)N(C)Cc1ccc(Cl)nc1,1,3.088802633,CC(=NC#N)N(C)Cc1ccc(Cl)nc1
10055,0.5764659196161277,0.7301899362078328,0.0565648567865555,0.1189944670419076,0.5752886055533247,0.0948251913296231,0.1357401954934721,0.0934516578853335,0.348881890787666,0.4969483255943083,0.0205244918101572,1.0,0.769775344087481,0.3574503139962213,0.2229773947908326,0.8489324365521306,0.0241922492366283,0.4607604021305091,0.0876708392449847,0.1233274117512597,0.8577955086726464,0.0103605389184842,0.1159483674221165,0.0932846261542356,0.0560419084208137,0.0060459814369954,0.1745293646790696,0.4875996960768379,0.202066325569504,CSC(C)=NOC(=O)N(C)SN(C)C(=O)Oc1ccc(OC(=O)N(C)SN(C)C(=O)ON=C(C)SC)cc1,1,3.128337919,CSC(C)=NOC(=O)N(C)SN(C)C(=O)Oc1ccc(OC(=O)N(C)SN(C)C(=O)ON=C(C)SC)cc1
435,0.5815909133539539,0.7611372660457935,0.0440784655278212,0.2668331538324112,0.571613445031233,0.0593441834973329,0.0113980702417022,0.054424731074334,0.3472102990779492,0.4320480197711303,0.0573956441768839,1.0,0.6110574900302103,0.3571115251567907,0.21494829565228,0.9494240988906688,0.0284849570395395,0.4094842729633975,0.0399920978430703,0.2147727219222373,0.9952024879801986,0.0433260396426021,0.0568632783630331,0.3286002056640692,0.2452888673003746,0.0392441736429442,0.0349654597883818,0.4852839041873296,0.1086070469600772,COC(=O)C1=C(C)N=C(C)C(C(=O)OC2CCN(Cc3ccccc3)C2)C1c1cccc([N+](=O)[O-])c1,1,3.6703731,COC(=O)C1=C(C)N=C(C)C(C(=O)OC2CCN(Cc3ccccc3)C2)C1c1cccc([N+](=O)[O-])c1
4194,0.5741375337316048,0.936184623883477,0.0240582751044161,0.114036736286826,0.4982367056482925,0.0371303743192227,0.1358736341251285,0.041605421624974,0.3490969843126533,0.367685539090837,0.048388711874624,1.0,0.5849922445365309,0.3567930104190489,0.1878619253876643,0.8450321786703975,0.0,0.5373090506851521,0.0319714085594726,0.1302796853989025,0.8556476301742589,0.0251549814611018,0.0311421969545393,0.1877312111065567,0.0988467927540311,0.0173599494968291,0.1745125531454625,0.4880068072494591,0.0545013477559818,CN(CCO)Cc1cc(C(=O)c2cccs2)cc(C(C)(C)C)c1O,2,2.540929813,CN(CCO)Cc1cc(C(=O)c2cccs2)cc(C(C)(C)C)c1O
2524,0.4401447361586363,0.7250522875278583,0.00730814149132,0.2607025052466298,0.2991212361387174,0.023439002723562,0.0660759037521749,0.0246675783026992,0.354422822601409,0.3654763497733914,0.0165091574702405,1.0,0.7179401516282651,0.3639519527357959,0.2369344222330571,0.981647461923026,0.0110438015296252,0.5152223326088248,0.0066306280418814,0.0,0.8535412860186078,0.0146520146520146,0.0246781447463383,0.0210798956867775,0.0145070877644708,0.0060459814369954,0.2040105867866968,0.4881875490634735,0.0,Cl[C@H]1OCCO[C@@H]1Cl,2,1.884,ClC1OCCOC1Cl
825,0.4411317099880456,0.7051010685137383,0.0109622122369801,0.0599335776241305,0.2688426195880703,0.0335766908642588,0.1355708503181616,0.0216241393385331,0.3524658694710766,0.3518793132955509,9.134120781371808e-05,1.0,0.6322821427865296,0.3673270289446085,0.1280734582109692,0.8720962575210541,0.0085386108424209,0.5352735344332111,0.0148273199116395,0.0933109114963534,0.853950106927642,0.0,0.0251588744272249,,,0.0,0.1650565613850404,0.4882503891940284,0.0,COP(OC)OC,2,1.683332401,COP(OC)OC
12447,0.4404572782097242,0.9378606036377088,0.00730814149132,0.0199834772839627,0.35298347754639,0.0223844605761725,0.1429329343215939,0.0196491543648476,0.351357728554105,0.3436338815107281,0.0492224791221697,0.9121578315804332,0.6049488234350446,0.3617482970535396,0.1302428764187633,0.8266032430431697,0.0064435405345243,0.516937560365285,0.0216806451033566,0.0580604967142364,0.8536157614102438,0.0,0.0256022822939056,0.0149057371868254,,0.0,0.1748346184346385,0.4882567622266253,0.0,CCC(C)OP(=S)(CC)OC,0,4.447716051,CCC(C)OP(=S)(CC)OC
13098,0.5884545338048828,0.9417859042087507,0.0809873512935726,0.0320184814606683,0.5666080139086783,0.1081337194574589,0.1359995807574672,0.051017823489916,0.3449564940579902,0.4696516616961758,0.0145387629168595,1.0,0.7587288345853843,0.3559554026202055,0.3103308733605357,0.8460959690803666,0.0512669769097314,0.542334703832662,0.082509294014116,0.0714655939149277,0.856064374890807,0.0463769057423969,0.0917624930979867,0.3238078013345665,0.1865804745636697,0.0197434211664248,0.174570472022927,0.4878236837397462,0.0742392678985975,O=C1C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)O)ccc2/C1=N\Nc1ccc(S(=O)(=O)O)c2ccccc12,3,1.953064296,O=C1C(S(=O)(=O)O)=Cc2cc(S(=O)(=O)O)ccc2C1=NNc1ccc(S(=O)(=O)O)c2ccccc12
817,0.1778701755261904,0.5067453982125402,0.0,0.2272858772433826,0.2654883583347613,0.0,0.2091793632774844,0.0054506833047608,0.3524258177424204,0.1928161814253465,0.0482058353433089,1.0,0.4446878179643812,0.3613967253961679,0.1206903821731884,0.9702081472436204,0.0,0.73945321218474,0.0,0.0233178474462912,0.3092950975329072,0.0,0.0056505834416551,,,0.0,0.59089654142121,0.7924532092588528,0.0,CCCCCCBr,2,1.778188085,CCCCCCBr
12287,0.4399150666305371,0.7287505664653494,0.00365407074566,0.2270839383054262,0.3996508111895119,0.011719501361781,0.2091794057374123,0.0116210916123729,0.3524342915303866,0.304756233894757,0.0480128361232578,1.0,0.5163128600218585,0.3572485047997215,0.1789506655674154,0.95004310023743,0.0,0.5007223628717189,0.0033153140209407,0.0233178474462912,0.8534774285168676,0.0051802694592421,0.0123670003307661,0.1070354876271992,0.0239506741958061,0.0069812980203296,0.5908965423340099,0.4882404199683297,0.0,CCC(C)OC(CBr)c1ccccc1,1,3.012281985,CCC(C)OC(CBr)c1ccccc1
11368,0.6024009379173967,0.9361520619393294,0.0201983412181555,0.2657562659180366,0.5033289134234854,0.0235816948864559,0.0114536443632644,0.0193916513171813,0.349005169069457,0.4264425786051735,0.0673376712917858,1.0,0.5413044081167562,0.3569719427896012,0.186106296951672,0.9487043707498544,0.0059250464290919,0.4099427558548204,0.0183258202977676,0.0,0.8565228462441469,0.0182532148832433,0.0254298704962672,0.1885643829471467,0.0569221389842623,0.012091962873991,0.0348406824372539,0.4879501863488097,0.1013356878458491,COC(=O)c1ccccc1N=NC(C)Cc1ccc(C(C)(C)C)cc1,2,2.052374547,COC(=O)c1ccccc1N=NC(C)Cc1ccc(C(C)(C)C)cc1
9477,0.5959086333468113,0.941265674607032,0.0647795878778281,0.0315729636220516,0.5241230740951663,0.0797094137052683,0.1359126528017756,0.0617196237709897,0.346743130985871,0.4685379653312121,0.0177241567708261,1.0,0.7671749198062825,0.3594868109595514,0.2213663696566668,0.8464321839848493,0.0268491136630948,0.3929777369954322,0.0617840915213447,0.0308318529378149,0.8567346050036584,0.0440323889601415,0.0902996479796114,0.0627149805863104,0.079828248546726,0.0202616144880429,0.1745499626646859,0.4878738155545447,0.272994326138988,CCOC(=O)c1cnn(C)c1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1,3,1.742358483,CCOC(=O)c1cnn(C)c1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1
2103,0.5911675968412047,0.9400680657921072,0.0427324373008175,0.0313322895579368,0.4780854354133452,0.0326887160952503,0.1359124294592616,0.0447236724905093,0.3418087602203519,0.4101616022976063,0.0097486974477096,1.0,0.775611191682079,0.3572736092107592,0.2130231489678665,0.8464675913650378,0.0159353717681372,0.5370379672651517,0.0417808588207826,0.0829870256403216,0.8586372258688545,0.0063445084526332,0.0625953513459109,0.0696202313658524,0.0020724411092101,0.0069812980203296,0.2040017885568056,0.4858748376735684,0.2267325595209728,O=NN(CCCl)C(=O)NCCS(=O)(=O)NCc1ccccc1,1,3.144651409,O=NN(CCCl)C(=O)NCCS(=O)(=O)NCc1ccccc1
6639,0.577628398243043,0.7304268335624571,0.0213543419307587,0.2944548755917772,0.424101169090897,0.0,0.0660245801842481,0.034516862596234,0.352423448523695,0.3780075593225223,0.0498729030598057,1.0,0.6084341638257793,0.3622026722077862,0.1602318461315791,0.9744360225680156,0.0,0.5039037781537767,0.0193746520357033,0.0836950248833439,0.7232570627041565,0.01366484520812,0.0397815557344272,0.0277427029091172,0.0345428495674741,0.0024334605870882,0.2040017847430201,0.5350141846419522,0.3988081348634131,CCN(CC)c1nc(Cl)nc(NC(C)C)n1,2,2.156481449,CCN(CC)c1nc(Cl)nc(NC(C)C)n1
8479,0.5911676854999259,0.941163860112602,0.0392525584433579,0.0309774639812838,0.4578905407369398,0.0326887160952503,0.1359124468214722,0.0633245232830568,0.3418016275399758,0.4088106769037268,0.0285147803335563,1.0,0.7432645355993039,0.3616869241746834,0.1610256863204397,0.8464667597067889,0.0159353717681372,0.5265037314148914,0.0386235879384349,0.1160190120606617,0.8586370610172549,0.0,0.06222662262959,0.0273292246336732,,0.0,0.2040017877871764,0.4858748472329853,0.2488070131388889,CN(C)S(=O)(=O)CCCCCNC(=O)N(CCCl)N=O,1,3.1190208580000003,CN(C)S(=O)(=O)CCCCCNC(=O)N(CCCl)N=O
6886,0.4397626733120496,0.9378632456078452,0.00365407074566,0.0145680743267242,0.4234616801507659,0.0111922302880862,0.1437326150073383,0.0124236512185766,0.3514687277254124,0.3368526351232602,0.0270061070720892,0.9093690064435458,0.7465306730158462,0.3574705858365416,0.2653806541843767,0.8231187070308582,0.0054260711863822,0.5241663657676607,0.0274528115515166,0.0433893516920389,0.8531460266328315,0.0125062767852494,0.038109669805874,0.0730364990894824,0.0048356959214902,0.0060459814369954,0.2040105887037921,0.4882764263995288,0.0,CCCOP(=S)(CCl)Sc1ccc(Cl)cc1,1,3.595533422,CCCOP(=S)(CCl)Sc1ccc(Cl)cc1
771,0.6024032848252665,0.9414125652492348,0.0608444347671172,0.03201910924683,0.545144282867201,0.0768151076857966,0.13595814786699,0.0314481511338973,0.3449566417581993,0.4603640701410761,0.0145387629168595,1.0,0.7251594950522839,0.3559519664030396,0.3018555529098428,0.8461006895498305,0.0249454002656345,0.5347966269466677,0.061223756757242,0.0942536901709733,0.8553429133786371,0.0441622351045561,0.0678100472201978,0.3140719814781439,0.1584330961220531,0.020553429088173,0.1745610822279036,0.4878236837961872,0.0835496812119402,O=S(=O)(O)c1ccc(N=Nc2cc(S(=O)(=O)O)c3ccccc3c2O)c2ccccc12,3,1.883162514,O=S(=O)(O)c1ccc(N=Nc2cc(S(=O)(=O)O)c3ccccc3c2O)c2ccccc12
735,0.5774490954419897,0.7150273780417176,0.0663433559650824,0.2980019833654179,0.5554333802778844,0.0,0.0660682881420743,0.0373922663436275,0.3488338490903669,0.3510444038637534,0.0379892600421372,1.0,0.6299860934506387,0.3574488215652071,0.2013425544686087,0.9509305734033046,0.0,0.6181520493846934,0.0601928844668737,0.1509709070569607,0.608938480403682,0.0250125535704988,0.0748659842323218,0.2130693612386181,0.0507407421068343,0.012091962873991,0.2040105890661693,0.5350552071597033,0.349777418253117,N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1,2,2.279457004,N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1
7981,0.5959609899297591,0.9361309443248282,0.0201666699657554,0.2529773628646475,0.465732319340211,0.0126340903972739,0.0660273945404561,0.0263202709174498,0.3530414041449,0.3463985873587853,0.0581377397694748,1.0,0.6145327327513312,0.3572434713901395,0.1907979204698786,0.9499067561348908,0.0060587090966886,0.502928568855219,0.0182970851816597,0.0219728006738215,0.7338583855693592,0.021916218546247,0.0323037300661366,0.137257343090867,0.0305022958324329,0.0097925391037095,0.2040017861445486,0.4883120750444322,0.1940917554771662,CC(C)(C)[C@H](O)[C@H](Cc1ccc(Cl)cc1)n1cncn1,2,2.354,CC(C)(C)C(O)C(Cc1ccc(Cl)cc1)n1cncn1
8104,0.5747427437161468,0.7541984186176782,0.0325382529345394,0.2847153736218057,0.4472956828088062,0.0363584774466237,0.0116418345168591,0.0283762844408618,0.3468372727288276,0.4227147157611016,0.0286976568648714,1.0,0.6312425093101455,0.3566594639439049,0.216841205155171,0.9472061292905222,0.0119220905913562,0.5493268499340432,0.0295217399112803,0.1331865366638344,0.8558254826979492,0.0340118162426031,0.0303432084254111,0.154649527135535,0.0825194830327841,0.0206685421606054,0.0348431300184017,0.4879123213674546,0.1396842143868324,CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,3,1.391361029,CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
1465,0.5742381183004028,0.7265264706431613,0.0116946099487321,0.1184797797443305,0.4313951433102616,0.0235816948864559,0.1356451792493901,0.037055105748831,0.3490542665271249,0.3610756255676513,0.0190403006249754,1.0,0.5986063677414382,0.3574631225022323,0.1765522120362285,0.8493854954230723,0.0,0.3797729457706282,0.0196979220919164,0.0868310429497678,0.8556638884785721,0.0063445084526332,0.0255970282432057,0.0650513196729019,0.0020724411092101,0.0069812980203296,0.1745016973353904,0.4880100354783928,0.072712496911933,CN(C)C(=O)SCCCCOc1ccccc1,2,2.343052209,CN(C)C(=O)SCCCCOc1ccccc1
9946,0.5740625873416787,0.7530458564057713,0.0221065341752607,0.2581549462699384,0.5054097935509416,0.0471633897729119,0.0098999022991862,0.0502899690054504,0.3489249389412813,0.3704452893573199,0.0584224106444807,1.0,0.5371583498261728,0.3588809551380923,0.1510809637669658,0.958014769024232,0.0,0.4934749055958617,0.0200571110432642,0.0864387268211415,0.8558897664194981,0.1114892019122282,0.0326366617558841,0.2056783226001531,0.1062878942079352,0.0863792684550314,0.0348214242560752,0.4879716182367953,0.0556671174936985,CCC(CC)COCCOCCCN1C(=O)C2C3C=CC(C3)C2C1=O,3,1.565687537,CCC(CC)COCCOCCCN1C(=O)C2C3C=CC(C3)C2C1=O
11390,0.5734187364812289,0.9354197058673984,0.0414259981393139,0.2566138156365208,0.4087016851492584,0.0471633897729119,0.0076836606576102,0.0257393021674887,0.3468281064868616,0.4653173777438047,0.0394734512273189,1.0,0.6244019867893958,0.360312563444285,0.1329216965271413,0.9649950510526328,0.0174709661445171,0.429245468119638,0.0375855318690396,0.0236892679203112,0.8568352500551074,0.0,0.0353765345599555,0.0290364877263976,0.0024178479607451,0.0,0.0348579258334161,0.4878625821141037,0.1410380179692454,CCCC(C)(COC(N)=O)COC(N)=O,2,2.171642887,CCCC(C)(COC(N)=O)COC(N)=O
9770,0.9965228459561029,0.9361508087448116,0.0113541439854312,0.2187771308521209,0.404089224455716,0.032587057488373,0.4200408004740101,0.0101390340728975,0.3532138127829599,0.5007930504738165,0.009205005846731,1.0,0.7859416198997943,0.3573640212657317,0.3584335507227205,0.8653148061291692,0.0119117249191058,0.5693252922172147,0.0103015391246565,0.015618680184498,0.9966162640427216,0.0450245389521894,0.0363721212695271,0.0832281087273516,0.0406773778846502,0.0153025948741964,0.9999563733939518,0.4131886771488099,0.1832604949270201,FC(F)(F)c1nc2ccc(I)cc2[nH]1,1,3.511927902,FC(F)(F)c1nc2ccc(I)cc2[nH]1
2128,0.5959615976371111,0.9369589713043648,0.0246679467131178,0.2565871775273096,0.5098757822543611,0.0343675026457437,0.0115357753993062,0.0283453467400782,0.3526782221053289,0.3975842959043086,0.0576701923631538,1.0,0.5992660898105786,0.3567641469784526,0.1959143954877372,0.9476568751210214,0.0057442031551818,0.37641309011383,0.0223810635584849,0.0472526904630545,0.8558023803220645,0.0589271145174294,0.0412544960328799,0.1344196893394433,0.0274166778706938,0.0257801954146826,0.0348146424627287,0.487988203481515,0.1551867480862537,CCCC1(C)COC(Cn2cncn2)(c2cc3ccccc3o2)OC1,2,2.53327751,CCCC1(C)COC(Cn2cncn2)(c2cc3ccccc3o2)OC1
7234,0.5736069976266134,0.7459689274468569,0.0231833567568637,0.3217936269828579,0.4241427694546076,0.0362157852837298,0.0109257352941679,0.0311697598111625,0.3417703148306973,0.3851410992601276,9.134120781371808e-05,1.0,0.5933521528380961,0.357252771390131,0.1901770173772107,0.9500188837973572,0.0,0.3855264986400599,0.0210341049909304,0.0286317194552897,0.8556618056691077,0.0094099417609976,0.0247523792004846,0.1149682270770228,0.0345428495674741,0.0060459814369954,0.0348085486218226,0.4880049087787056,0.076845157425219,C=CCOc1ccccc1C(=O)NCCO,2,2.284197216,C=CCOc1ccccc1C(=O)NCCO
4771,0.9965961016758828,0.93614874694024,0.005103030542964,0.2756802587061167,0.3571504891344126,0.0434494099844974,0.0094300841152163,0.0051008047451051,0.3532138801926628,0.4834704990695099,0.009205005846731,1.0,0.6969282502029283,0.3585496258908345,0.3010069818466318,0.9566514815481156,0.0176858145172782,0.5806818454619909,0.0046299455828738,0.0,0.9966636837108032,0.0109890109890109,0.0292687872124765,0.042623743686067,0.0072535438822354,0.0046831970833925,0.0608809274966598,0.413127690126033,0.1133233176526268,Fc1cccc(C(F)(F)F)n1,0,3.5187481330000003,Fc1cccc(C(F)(F)F)n1
8775,0.5749655899540229,0.7534774770738396,0.0231714800372137,0.2887248418073982,0.470946325876895,0.0237243870493498,0.0112452968698836,0.0236364304519399,0.3489060130536395,0.3936550248203522,0.0090066018551187,1.0,0.5973503266020802,0.3572126096360329,0.2974268195888559,0.9498700019595364,0.0059970441622643,0.5333898078279435,0.02102332932239,0.0735584310582511,0.8558225808675501,0.0885759006438245,0.0258031610840912,0.2226302400487681,0.1785122597132595,0.0413151147697985,0.0348147834059636,0.4879715048784653,0.1302670133757879,O=C1C(C2Nc3ccccc3C2=O)=Nc2ccccc21,3,1.642334716,O=C1C(C2Nc3ccccc3C2=O)=Nc2ccccc21
8346,0.5743311170484253,0.7454995637218463,0.0140857895049387,0.2968510793283186,0.5263365966120737,0.0118621935246749,0.0660276065015381,0.044067282195707,0.3491444696618802,0.3433744938168161,0.0474637397507181,1.0,0.5692786250002078,0.3570284553694409,0.1972074314287982,0.9490205217927272,0.0,0.4782379696213857,0.0127799428889567,0.1674973461058896,0.8556429929594406,0.0480956428310744,0.0334087844861349,0.2561454700144038,0.0411758564870736,0.0289664506554546,0.2040017891873867,0.4880206412939809,0.1453694923268305,O=C1CCc2cc(CCCCN3CCN(c4ccccc4Cl)CC3)ccc2N1,1,2.900858505,O=C1CCc2cc(CCCCN3CCN(c4ccccc4Cl)CC3)ccc2N1
1522,0.4426077271497703,0.9388449267542552,0.0331875136087412,0.2453299349678182,0.4063168830098492,0.0607120692056787,0.0084680836777948,0.0347961791674068,0.3468526818853272,0.4223998025301883,0.0472707405306669,1.0,0.5853172014674937,0.3596406075151292,0.1871000140426285,0.9616079368265396,0.0352163808599633,0.4990797468825827,0.0301108097914907,0.0,0.855859529790317,0.0856072481717459,0.0294981644767927,0.0571513795302558,0.0737783374074686,0.0556196215001395,0.034859577486091,0.4878636913407603,0.0,CC1(C(=O)O)C2CCC(O2)C1C(=O)O,1,3.602472375,CC1(C(=O)O)C2CCC(O2)C1C(=O)O
7023,0.5762861550065639,0.7519083788976675,0.0315920742690868,0.1127119168002444,0.5058020766336271,0.0118621935246749,0.1358734916251114,0.0211487430192064,0.349120980061008,0.3960954602570056,0.0205244918101572,1.0,0.7558397805065303,0.3572029259609598,0.2965551411766179,0.8450737803466858,0.0,0.5397991226228304,0.0388067743036223,0.0265388823119662,0.8556478742825966,0.0510566611764597,0.0581381144595028,0.1348315358131374,0.1296290115731589,0.0255847224531988,0.2040105866686644,0.4880205820138524,0.2533715329417153,Cc1nc(Cl)cc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)n1,2,2.156321868,Cc1nc(Cl)cc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)n1
9667,0.577036476831952,0.7107266389823772,0.0164730101545952,0.3197490922748069,0.3199667788572504,0.0,0.005504186447771,0.0097176174564247,0.3252554076523966,0.3250969115514661,0.0192231771562905,1.0,0.5865663446288144,0.3620774740158655,0.2134125848281611,0.9743944433822036,0.0,0.470871197579859,0.0149458522655842,0.0828510900923551,0.7230361799611024,0.0063445084526332,0.0194395998116139,,,0.0059238278059911,0.0177857129720052,0.534865257306418,0.4065715221539075,N#CCCn1ccnc1,2,1.986388311,N#CCCn1ccnc1
4316,0.5751650267673367,0.7524725786287007,0.026924523446624,0.1126968140524107,0.4656947962477186,0.0118621935246749,0.1358734441031419,0.0110722843636215,0.3491144942540486,0.3915016067144522,0.0496900265284907,1.0,0.6201132868408304,0.3570222740375058,0.2017398257085927,0.8450703714697291,0.0,0.5610755167274232,0.0345719365672311,0.024880933399369,0.8556471782449394,0.0392538891336202,0.0317307688488327,0.1284788893267169,0.1151527767503859,0.0361923187329234,0.1745125524995259,0.4880207025549086,0.1803708029859888,CCc1cccc(CC)c1NC(=O)c1sc(N)nc1C,2,2.558414542,CCc1cccc(CC)c1NC(=O)c1sc(N)nc1C
2411,0.5741856518872341,0.9363787715757388,0.0446287535382727,0.1159549979079994,0.499994320382279,0.0482206709712987,0.135645451520767,0.0506014483055273,0.3472122567964752,0.4276210911320873,0.0622045333318389,1.0,0.6875079379080924,0.3572443434682396,0.2164700086939346,0.8493478211699222,0.0344913865073053,0.5215840595549277,0.0495788509545446,0.0207670701090875,0.8560058326846823,0.1349602280765273,0.0499649329206886,0.1038713239578815,0.1392017962204495,0.1427529034332522,0.1745017008399954,0.4879009130742452,0.1571702085245646,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O,3,1.543337816,CC1(C)SC2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)O
6202,0.440714150764451,0.7287719255689175,0.00730814149132,0.2884880995786075,0.376118506970136,0.023439002723562,0.0109022684946428,0.0129117818656008,0.3548451983137106,0.344778068325734,0.0285963292997751,1.0,0.5163339811206057,0.3572733759177326,0.1900615128184775,0.950167598290001,0.0,0.521304921690638,0.0066306280418814,0.024338748829441,0.8540551497089541,0.0196212739962895,0.0133744421383989,0.0902137876062433,0.0239506741958061,0.0198067614394121,0.034784041379087,0.4882026242610157,0.0,CC1COC(c2ccccc2)O1,2,1.7382624780000002,CC1COC(c2ccccc2)O1
11413,0.996708859517602,0.966472703851574,0.016017735901344,0.2419943298841852,0.3853307117575407,0.090442295771294,0.0062762960991574,0.041705384410443,0.3524256469287908,0.5103627346015516,0.0263089590090474,1.0,0.7400163631394687,0.3615934049874121,0.2060852156186163,0.9711982956151,0.0307516430846441,0.6699189311012639,0.0145327849715342,0.0,0.9965679235404776,0.0,0.0449882763786154,,,0.0,0.0608890680253745,0.4131174476282581,0.0,OCC(F)(F)C(F)(F)C(F)(F)CO,2,2.076098142,OCC(F)(F)C(F)(F)C(F)(F)CO
2293,0.5736093724392701,0.9352098383440413,0.0292404837783804,0.2731985804642891,0.4568523503225964,0.0588828911346929,0.0107065945883357,0.0245344368854651,0.3472449271581909,0.4658570274266713,0.0392804520072678,1.0,0.6264152217191581,0.3574375166173548,0.207213661915278,0.9508634331324164,0.0117922654643389,0.4186966667432221,0.0265296959465526,0.0605793367357737,0.8567588762914519,0.0514704013165773,0.038211269117752,0.0882886367830729,0.0517037519942984,0.0191901754672374,0.0348517486478534,0.4879037690295196,0.0647286165010177,CC(=O)CNC(=O)Oc1cccc2c1OC(C)(C)O2,1,2.918529973,CC(=O)CNC(=O)Oc1cccc2c1OC(C)(C)O2
8936,0.5815754164118403,0.7462096517336583,0.0318454442882875,0.3317183909567895,0.3873855475169429,0.0366770776463699,0.0111564724605892,0.0162358704725341,0.3468508862472576,0.440351991295188,0.0103079165089854,1.0,0.6777961590491055,0.3570357376524285,0.2524417314866259,0.9490294886566922,0.0108118540460491,0.5244227262729282,0.0288931592464215,0.0508776311414073,0.9952010569996912,0.0128886858791925,0.0293693957343765,0.0912074114891395,0.0426752498792811,0.0052359735152472,0.0349613811463624,0.485286220702551,0.0967937011331611,Cc1ccc(C(=O)O)cc1[N+](=O)[O-],2,1.818540556,Cc1ccc(C(=O)O)cc1[N+](=O)[O-]
5308,0.5761587136935715,0.7114022645732047,0.0107088422177794,0.2865462926994525,0.4731319497032525,0.011719501361781,0.0109218001271678,0.0158880257640368,0.3527075814713686,0.3313251995981258,0.0669617955404196,1.0,0.5198855910937862,0.3572750547373596,0.1728733232796253,0.950181071836555,0.0,0.4865887136506597,0.0097160611339595,0.081342667216969,0.8533594746512808,0.0126890169052664,0.020664203170171,0.1209373303529971,0.0048356959214902,0.011818083169926,0.0347526010510409,0.4882402731267278,0.1241887564741176,CCCCCC(/C=C/n1ccnc1)OCc1ccccc1,2,2.047,CCCCCC(C=Cn1ccnc1)OCc1ccccc1
8294,0.4423394025255043,0.7440958991931603,0.0177200657178487,0.2922909492806104,0.4701811446091761,0.047020697610018,0.066121761784503,0.0328120493963403,0.3491018848070348,0.4563825161741477,0.0292568759261472,1.0,0.655041494121139,0.3574547940843546,0.2283658529707868,0.9505819750095624,0.0059250464290919,0.3955737266933163,0.01607729746233,0.0554423859948921,0.8565599968336762,0.0181055276248427,0.0433029685032443,0.1116806129947986,0.0562755487149115,0.0045344860777466,0.2040193895844086,0.4879281230576783,0.0,CCCCOCCOC(=O)COc1cc(Cl)c(Cl)cc1Cl,2,2.852046703,CCCCOCCOC(=O)COc1cc(Cl)c(Cl)cc1Cl
1060,0.5771447196243484,0.7398332397766676,0.0188364773649517,0.2968605373358697,0.3863991347286656,0.0,0.0660272941693336,6.257541731269304e-05,0.3253208432707581,0.3785574339973284,9.134120781371808e-05,1.0,0.6111465337168585,0.3570077622233596,0.3498836437636143,0.948787787314067,0.0,0.5126939038009937,0.017090210305131,0.0219728006738215,0.7234258428758149,0.0125062767852494,0.0173008932010216,0.1258539640907606,0.0239506741958061,0.0060459814369954,0.2040017833877215,0.5348323076823435,0.1654444390279786,N#CC(C#N)=Cc1ccccc1Cl,2,2.142041925,N#CC(C#N)=Cc1ccccc1Cl
12761,0.5740474310995867,0.7516210257701551,0.0049367564678635,0.2289943347365763,0.5099865158381891,0.011719501361781,0.2091795906028877,0.0138657597339222,0.3526820610231023,0.3424871951777162,0.0184810815636996,1.0,0.5419822689631799,0.356894108791315,0.2475518691959677,0.9482485986293576,0.0,0.3750942597718577,0.0044790862233077,0.0730797142450294,0.8535881345333693,0.0411953956780074,0.0198281740053058,0.3704602741123936,0.1014178258656448,0.0252880485976612,0.59089654385473,0.4882211504435659,0.0575708493094821,COc1ccc2c(c1)CCN(c1ccccc1)C2c1ccc(Br)cc1,2,2.595839994,COc1ccc2c(c1)CCN(c1ccccc1)C2c1ccc(Br)cc1
10411,0.9962766611294412,0.937938439047584,0.0104119242265286,0.2565313550341025,0.4974513950457631,0.0778934573670777,0.0662905257135941,0.0060968568336358,0.3490695196798217,0.4641383200481941,0.0302735197050079,1.0,0.7488383579643351,0.3572327026739061,0.285181255881986,0.949947599832042,0.0581244618791025,0.4163814124839765,0.0094466694204486,0.0,0.9958594491284724,0.1493420555932965,0.0529655403362854,0.0786559869037499,0.1952823456159668,0.1597830204218352,0.2040149932143989,0.4132047556890097,0.0,CC1(C)[C@@H](C(=O)OCc2c(F)c(F)c(F)c(F)c2F)[C@@H]1C=C(Cl)Cl,1,3.660694761,CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1c(F)c(F)c(F)c(F)c1F
13295,0.4426015723327203,0.7261770289772453,0.0208238484530572,0.2645881606964693,0.5086887551125918,0.0471633897729119,0.0094824611599794,0.0254887345313112,0.3488704371259526,0.3939584473862038,0.0963203294788042,1.0,0.4892609742263936,0.358867451716373,0.1473107389475358,0.9579718953707548,0.0,0.4098665306339867,0.0188933388408972,0.0561790697707233,0.8568331670109196,0.0250125535704988,0.0250169509232608,0.2213200962552289,0.0409221487397079,0.024183925747982,0.0348578269905394,0.487863527467856,0.0,CC1CC=CCC1COC(=O)CCCCC(=O)OCC1CC=CCC1C,3,1.759,CC1CC=CCC1COC(=O)CCCCC(=O)OCC1CC=CCC1C
4325,0.9960898068091496,0.9411694467911892,0.0250361250222688,0.0309890063097146,0.4736207499034356,0.054413421087499,0.135912401280754,0.0202383433557827,0.3467526589103948,0.53462248048616,0.0085869979386802,1.0,0.7536512125163007,0.357015813421488,0.2750128048357013,0.8464786422628868,0.0156637628463753,0.534754932532381,0.0257251126955334,0.0735584310582511,0.9956194684509396,0.0145902112202397,0.0424114541450441,0.1810543927010715,0.0517037519942984,0.0130272794573251,0.1745499590794754,0.4132239182276767,0.0596137244194082,O=C(c1ccccc1)c1cccc(NS(=O)(=O)C(F)F)c1,2,2.6181304130000003,O=C(c1ccccc1)c1cccc(NS(=O)(=O)C(F)F)c1
4124,0.5956543718384191,0.936150976139677,0.0275381539618757,0.1126996886458107,0.4381565228149137,0.0244962839219488,0.1358731358844402,0.046619133425158,0.3490889212611615,0.4012655952328568,0.047921164468303,1.0,0.69960714062305,0.3602816523917186,0.1840749506334076,0.8451375626535823,0.0061817249767537,0.5203178633395578,0.0351286794418203,0.0545211208581261,0.8556654832706564,0.0637626250631993,0.0462888540903219,0.0220629595605014,0.0345428495674741,0.0335550689533174,0.1745125513357426,0.4880119325526806,0.3074222892175164,CN1CC(O)N(c2nnc(C(C)(C)C)s2)C1=O,2,2.220716758,CN1CC(O)N(c2nnc(C(C)(C)C)s2)C1=O
8849,0.5734013256728787,0.7076333761187457,0.0206021496862566,0.2689235582354293,0.3397758610001854,0.0,0.0078161068776662,0.0132945681030514,0.3524457216708679,0.2263270346622306,0.0379892600421372,1.0,0.4668856631917988,0.3602231250874659,0.0948385217647659,0.964633557903854,0.0,0.7070441424213907,0.0186921930281424,0.0,0.4327086503840355,0.0103605389184842,0.0115003285363009,0.095687069288953,0.0072535438822354,0.0181379443109865,0.0174344118201737,0.5357255774114525,0.2164723302550914,NCC1CCCC(CN)C1,2,2.101984061,NCC1CCCC(CN)C1
1139,0.5769114168837326,0.7652784760341285,0.017466695698648,0.2836586411773864,0.4190066651725063,0.0119687072536806,0.0112822262099074,0.0165615012053061,0.3491320880391553,0.4480504617629,0.0190403006249754,1.0,0.6363265782434829,0.356874910109191,0.2431888721327088,0.9483109865250252,0.0,0.4446176053796947,0.0158474165334674,0.0,0.855795069581935,0.0496358788171243,0.0270588772466585,0.1154970658835386,0.0737783374074686,0.0245615648812822,0.0348103520203576,0.4877149697007528,0.1797340231938692,CC1COn2c1nc1ccccc1c2=O,2,2.422147637,CC1COn2c1nc1ccccc1c2=O
9018,0.4425998888698361,0.7099567076725218,0.0208238484530572,0.295322534980551,0.3944014223005524,0.0471633897729119,0.0085872539005882,0.0244719548651831,0.3488618610288832,0.4334835910367922,0.0589715070170204,1.0,0.5453926297511543,0.3593532471184494,0.1524673386776726,0.9601404055578084,0.0118500928581839,0.413908672020096,0.0188933388408972,0.053162224019951,0.856866469680948,0.0,0.0243885331566149,0.0466574788514509,0.024323623532864,0.0,0.0348577397968531,0.4878635137719137,0.0,CC(C)OC(=O)C=CC(=O)OC(C)C,2,1.97112405,CC(C)OC(=O)C=CC(=O)OC(C)C
4569,0.4415662548814452,0.7530721470119587,0.0135157069617371,0.2783907581963457,0.3577017321584149,0.0237243870493498,0.0660275530398848,0.0127717466842961,0.3416240643080162,0.3553083520957673,0.0285147803335563,1.0,0.6217239213011533,0.3584223261895891,0.2253947833161362,0.9554332273587588,0.0,0.5347103567489992,0.0122627107990158,0.0463960088992811,0.8547741869694904,0.0144410045370474,0.0173581934826307,0.1017473094646768,0.0345428495674741,0.0111071771362334,0.2040017827403727,0.4879716201522726,0.0,O=CC1=C(Cl)C(C=O)CCC1,2,2.195675783,O=CC1=C(Cl)C(C=O)CCC1
2373,0.5744844008360321,0.9422871153181755,0.0173637641283477,0.0312204217224918,0.5403611408535971,0.0208265225705754,0.1359188724372908,0.0772837100345891,0.3467968430835673,0.4117769804445097,0.0312369534799633,1.0,0.6168722376246184,0.3566308122553668,0.2040135045692354,0.846393108307031,0.0099489743934044,0.5336270373129128,0.0278515112875127,0.2476554051885131,0.8550262106309704,0.0466891414601171,0.0466597258265869,0.2930867252156751,0.1055262482315027,0.0304951043910097,0.174551630149175,0.487990471713106,0.1311901558859886,CN1CCN(CC/C=C2\c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,2,2.789696242,CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1
9151,0.5882363373070867,0.7534693535784591,0.0252103169104693,0.057538875187898,0.534484323181636,0.0349883731230358,0.1356893005755003,0.0224233150435496,0.3489249381299223,0.4067884519684495,0.0167895317709175,1.0,0.6193999617155886,0.3574504482457595,0.2555741142397115,0.8487380472119036,0.0169670204220438,0.267167171511143,0.0228731524218314,0.0280895348853616,0.9948849078682626,0.0606936188309469,0.0401027382929897,0.300629327722428,0.0745438824263015,0.0368001185014121,0.1745082590320155,0.4879708987326773,0.0981645850085176,O=C1C(CC[S+]([O-])c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1,1,3.053025836,O=C1C(CC[S+]([O-])c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1
9978,0.576078968333056,0.7629130841702118,0.0257091391357706,0.1191907294691189,0.3915406714414847,0.0109284999221816,0.1356641582860884,0.0164628975558159,0.3526530229953964,0.41560875770375,0.0179166861781439,1.0,0.7230967389215133,0.3577550215063788,0.2413217589419075,0.849050650203704,0.0,0.3916084138641624,0.0324132109696305,0.024338748829441,0.8552114190986736,0.0407210209841951,0.0324320044654972,0.0297581444920154,0.0800105242442989,0.0152076500157604,0.1745026062327428,0.4880124932927445,0.2808259062809943,CSc1nc(N)c2c(C)coc2n1,3,1.415523106,CSc1nc(N)c2c(C)coc2n1
6520,0.5886983920732385,0.7327332835208524,0.0467348918228785,0.3326272904745935,0.4917643999306131,0.0468336806959526,0.0111204415132279,0.0350693977985469,0.3472395064012807,0.4279495061807492,9.134120781371808e-05,1.0,0.7124476660830471,0.3571346309836934,0.282504022685783,0.949515141962036,0.0167365864863576,0.3770212349866919,0.0424022557066144,0.0774165134533735,0.9952018685237196,0.050980967740359,0.0572604907320189,0.1825723514695651,0.0494667352225234,0.024895962939581,0.0349627416159485,0.4852850856278756,0.2237222945595184,O=C1CN(N=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1,3,1.6261792590000002,O=C1CN(N=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1
5937,0.4413918912951124,0.5298771858288142,0.0067578534808685,0.3101320044509386,0.3315946112636264,0.0118621935246749,0.0097045135920394,0.0064171610508044,0.341774796020399,0.341450273658241,0.038731355634728,1.0,0.4579877125762187,0.3583830902258592,0.1424154694817049,0.9555765108564008,0.0,0.5397466533972167,0.0061313553995079,0.0,0.8546101268576259,0.0,0.0056693997599707,,,0.0,0.0348049505155878,0.4880212622373208,0.0,CCCCC=CC=CC=O,3,1.265478204,CCCCC=CC=CC=O
1729,0.3461751632845828,0.9679501077197414,0.0,0.2259468476630338,0.4439013952966079,0.0,0.0663960938805877,0.0197331716570121,0.3540179204280672,0.3703783499892645,0.0477534294559305,1.0,0.6091528523111069,0.3588746124014047,0.3871423740640791,0.957238447334802,0.0139772912511046,0.6641222008514329,0.0,0.0494128546500534,0.6058723567621311,0.208175641660032,0.0409833972732122,0.0578285056983015,0.0737783374074686,0.165205768114359,0.2040558849264654,0.7881886734541952,0.0,ClC1=C(Cl)C2(Cl)C3C(Cl)CCC3C1(Cl)C2(Cl)Cl,2,2.030353334,ClC1=C(Cl)C2(Cl)C3C(Cl)CCC3C1(Cl)C2(Cl)Cl
12425,0.4427390873492594,0.9378624228734606,0.0281319899443773,0.0157049864285831,0.4315902807076903,0.0695478503490844,0.1437061911346759,0.0461869739617099,0.3488362410944761,0.4204234127462507,0.0173125602369157,0.8797193535422215,0.7292774137916644,0.3619476571027074,0.2004068279228509,0.8234990349778203,0.0227124291067189,0.4051896524490809,0.0496614644133546,0.0622072743309023,0.8568859048177554,0.0,0.0558757365050599,0.0307370380080616,0.0239506741958061,0.0,0.1749161541390626,0.4878586823579512,0.0,COC(=O)CC(SP(=S)(OC)OC)C(=O)OC,2,2.471852342,COC(=O)CC(SP(=S)(OC)OC)C(=O)OC
3660,0.5775908448567086,0.7202466127578474,0.0248342207882182,0.2872185611885114,0.4123571328284229,0.0,0.0660245580140731,0.0279008662533647,0.3524254623367673,0.3779322186670342,0.0491308074672149,1.0,0.6214951770780192,0.3617204651126721,0.1665669190335123,0.9720331406706608,0.0,0.5626611212144439,0.022531922918051,0.0550633054280542,0.7226989428189193,0.0144410045370474,0.0392505219458348,0.0312017366365502,0.0345428495674741,0.0024334605870882,0.2040017843639017,0.5350171524533819,0.4187814010721712,CCNc1nc(Cl)nc(NC(C)CC)n1,2,1.8840681,CCNc1nc(Cl)nc(NC(C)CC)n1
1177,0.5747192399937984,0.7622864386416476,0.0210178348740077,0.2869208039949574,0.4600707212667032,0.0244962839219488,0.0660274081517869,0.0162971983125401,0.3473096802880166,0.4046640765243216,0.0190403006249754,1.0,0.6279822196999865,0.3560420757632815,0.2707874024820194,0.9441203317263416,0.0117990747112911,0.5590829824397615,0.0190693414270576,0.1173680968579278,0.8556562264681298,0.0580692103071635,0.0241020838089206,0.2271736615226681,0.140560298863332,0.0261798675762362,0.2040017857850917,0.4879528468045749,0.0688864639836458,CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12,1,3.568073225,CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
4754,0.9965232864829392,0.936152014355815,0.0284328668421781,0.2758493932946528,0.4386278730561312,0.0447678512127941,0.011010732575215,0.015115935560684,0.3472834426991725,0.5028559756133427,0.0194215811479027,1.0,0.8216045183469586,0.3571108908831488,0.283300693291738,0.9495952628971248,0.0224437502141896,0.5251729106902296,0.025796950485803,0.024338748829441,0.9966659367684594,0.0460554100217927,0.0486573321569784,0.0612533319278681,0.0768312661215753,0.0141305353580117,0.0608763205992628,0.4131884046376964,0.2259048484627078,Cc1ccc2[nH]c(C(F)(F)F)nc2c1[N+](=O)[O-],0,4.500035849,Cc1ccc2[nH]c(C(F)(F)F)nc2c1[N+](=O)[O-]
2580,0.4426158867580891,0.7083742087012369,0.0331875136087412,0.3224099241210093,0.3505407500035531,0.0607120692056787,0.008579940938031,0.0358129588335349,0.3472577966158596,0.4349215912005821,9.134120781371808e-05,1.0,0.6069043330791465,0.3593520825523152,0.1961772237562714,0.960131334899145,0.0118500928581839,0.4170722953461157,0.0301108097914907,0.053162224019951,0.8565798116863752,0.0,0.0291513113925983,0.045374046967281,0.0048356959214902,0.0,0.0348597531284736,0.4878636053248094,0.0,O=C(O)/C=C/C(=O)OCCO,2,1.814,O=C(O)C=CC(=O)OCCO
9940,0.3453973080108434,0.7063506907253223,0.0,0.2643126992203607,0.5306753549009493,0.0,0.0662273042145197,0.0326762815340425,0.3524254223102114,0.2539331206756018,0.2197223268171124,1.0,0.493610492413112,0.3608580067612418,0.1531777779446246,0.9674210062688972,0.0,0.7132040741094524,0.0,0.1411407194833017,0.4311147498076607,0.0,0.0349307471786998,0.2390327927686016,0.0329635618805887,0.0,0.2040457573465235,0.791508690305849,0.0,CCCC(Cl)CCCC(Cl)CCC(Cl)CCC(Cl)CCC(Cl)CCCC(Cl)CCC,3,1.7366191480000002,CCCC(Cl)CCCC(Cl)CCC(Cl)CCC(Cl)CCC(Cl)CCCC(Cl)CCC
4165,0.5774483373541492,0.9390166481914546,0.2566836239830559,0.1140225324623592,0.7335560377665488,0.25471047034739,0.1358809863220429,0.2493366416683309,0.346832588097034,0.4458316281353938,0.2307628338291412,1.0,0.7138140508441079,0.3590079287360551,0.1903448100681159,0.8450784506832144,0.1857228815815955,0.5199969241920845,0.2521183168405738,0.1864850623068381,0.8574776659207836,0.101487955097428,0.247820910579305,0.0,0.0,0.0651895464979053,0.1745176391642122,0.4879706884053054,0.2240364404053645,CC(=O)C(NC(=O)C(C)C(O)C(C)NC(=O)C(NC(=O)c1nc(C(CC(N)=O)NCC(N)C(N)=O)nc(N)c1C)C(OC1OC(CO)C(O)C(O)C1(C)OC1OC(CO)C(O)C(O)(C(N)=O)C1O)c1cnc[nH]1)C(=O)NCCC1=NC(c2nc(C(N)=O)cs2)CS1,2,3.310427524,CC(=O)C(NC(=O)C(C)C(O)C(C)NC(=O)C(NC(=O)c1nc(C(CC(N)=O)NCC(N)C(N)=O)nc(N)c1C)C(OC1OC(CO)C(O)C(O)C1(C)OC1OC(CO)C(O)C(O)(C(N)=O)C1O)c1cnc[nH]1)C(=O)NCCC1=NC(c2nc(C(N)=O)cs2)CS1
2797,0.5744524525596237,0.7523067729931276,0.0106059106474791,0.118846274923719,0.5284945174519484,0.0118621935246749,0.1356458461216207,0.0626356263419521,0.3490430680792125,0.3458640174831898,0.043704297635193,1.0,0.5660412974190743,0.3572100493221471,0.192899022200314,0.8492500645696047,0.0,0.4940220408340759,0.0187101524757098,0.2384199830276859,0.8556432034469686,0.047151824466177,0.0347833204840352,0.2869213079294784,0.0841173820100242,0.0296156424732595,0.1745017029941463,0.4880209394989574,0.1478338623877151,CCC(=O)c1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2,2,2.819074293,CCC(=O)c1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2
11470,0.3445521342144402,0.5144258157396895,0.0,0.3037801755787825,0.1572283478293697,0.0,0.0660264747675375,6.257541731269304e-05,0.3514574203671539,0.2542382697751273,0.0103079165089854,1.0,0.5267123638910837,0.3598458657008677,0.1835854476986709,0.962399771915778,0.0,0.6832725869739454,0.0,0.0,0.4554395458469698,0.0,0.0055000528951301,,,0.0,0.2040017794969816,0.7898669773336235,0.0,CC=CCl,2,1.593774402,CC=CCl
8163,0.9965223412423064,0.9361478431225252,0.0,0.2754265214106369,0.3398833024598953,0.032587057488373,0.0108988709652581,6.257541731269304e-05,0.353415357053571,0.4637479716996676,0.009205005846731,1.0,0.5867932511380751,0.3572731538447124,0.2627797047384713,0.9501746639074252,0.0116527067245972,0.6272797868756144,0.0,0.0,0.9966154172473344,0.0044862449501523,0.0168092330488607,0.0392661070671372,,0.0069812980203296,0.0608762759534858,0.4131888370066318,0.0,FC(F)(F)c1ccccc1,3,1.164639486,FC(F)(F)c1ccccc1
7,0.5740449136560122,0.7258893824075101,0.0116946099487321,0.274655246145393,0.4263022995879751,0.0235816948864559,0.0072171093613867,0.036560109782323,0.3473633836203983,0.3916858713450371,0.0945514674186165,1.0,0.5194075585450395,0.3607741456352082,0.1291356609498921,0.9673100779059022,0.0,0.4115759439059846,0.0106104416228156,0.0567212543406513,0.8565467768752125,0.0145902112202397,0.0196235380808759,0.1077005880927677,0.0140064392381388,0.0353451091397897,0.0348393228447999,0.4879542266472879,0.0870854048823708,CC(=O)OC1CCC(N2CCCCC2)CC1,2,2.06278826,CC(=O)OC1CCC(N2CCCCC2)CC1
3895,0.5769168610089326,0.7724877977229384,0.0408598745026623,0.3090411908524837,0.457812256705923,0.0479033443928984,0.010737619713546,0.0244909616704864,0.349120485730292,0.5305303976280976,0.0103079165089854,1.0,0.6834042079116269,0.3573538730162134,0.2229905213211366,0.950802352523053,0.0058633814946676,0.2522089856892962,0.0370718916686122,0.1119991524471091,0.9953481660586644,0.0247118926916273,0.0442013134830122,0.1138019500419371,0.0737783374074686,0.0094468459953054,0.0348125690229763,0.4876585362615814,0.2060344409456515,Cc1c(C(=O)NCCO)[n+]([O-])c2ccccc2[n+]1[O-],2,2.185603034,Cc1c(C(=O)NCCO)[n+]([O-])c2ccccc2[n+]1[O-]
7053,0.9965230966575775,0.936151904278868,0.0113541439854312,0.2758448031856418,0.428013959897197,0.032587057488373,0.0661213767057616,0.0101390340728975,0.353036643642713,0.5011812747520152,0.009205005846731,1.0,0.8128971106114149,0.3573564600068749,0.4207591872370822,0.9503455684454716,0.0119117249191058,0.5746392982883631,0.0103015391246565,0.0,0.9966165243839712,0.0540369905351968,0.0481099869187871,0.0406282829902864,0.1121733866326072,0.0130524573380165,0.2040193846561029,0.4131886356130705,0.1601644067409327,FC(F)(F)c1nc2c(Cl)cc(Cl)c(Cl)c2[nH]1,0,4.660064155,FC(F)(F)c1nc2c(Cl)cc(Cl)c(Cl)c2[nH]1
6999,0.575640156832254,0.9389410860797428,0.014184762168689,0.266359470024646,0.4721403180346104,0.0126340903972739,0.0660274532895854,0.0293090664417496,0.3547096290781948,0.3610589621148495,0.0085390544487978,1.0,0.6182882037550533,0.3569108779905042,0.2685743036364116,0.9483134491110184,0.0056825382207575,0.5063735304942153,0.0128697401267936,0.1236207666174343,0.7184087872403182,0.0917930720600363,0.0262949664491279,0.2039959507994558,0.0759316326244481,0.0424392619029307,0.2040017861209906,0.488312113537636,0.1348197755575462,OC1(c2ccccc2)c2c(Cl)cccc2C2=NCCN21,1,2.852397641,OC1(c2ccccc2)c2c(Cl)cccc2C2=NCCN21
4696,0.4421531633978348,0.9384485858695611,0.0140659949721886,0.024369581064423,0.3837586552932547,0.0336788742236962,0.1391439410057628,0.0182188656823911,0.3515662615580754,0.4586762664064294,0.0581788614416027,0.8662472647702406,0.6153880543481898,0.3611232391837357,0.1319277819668228,0.8419293128392175,0.0067472271147498,0.541492173219081,0.0253731075232125,0.0207670701090875,0.8545974741353765,0.0,0.0324700874071006,,,0.0,0.1745771082279021,0.4881261690413818,0.0,CCOP(=O)(OCC)SC(C)(C)C,1,3.2508386110000003,CCOP(=O)(OCC)SC(C)(C)C
856,0.5815949057946199,0.7408189031445931,0.0359152002216987,0.3363838652679879,0.3875955982452481,0.012180793724421,0.0111632257687461,0.0050394769050991,0.3251841030974944,0.4333976203380817,9.134120781371808e-05,1.0,0.693884284471805,0.3569975769018392,0.3563507148384792,0.9489835517079068,0.0048868076169572,0.5116068897954198,0.0325856216662775,0.0530777646239325,0.9952010061066991,0.011912857576339,0.0295855203948116,0.1155606170257646,0.0239506741958061,0.0052359735152472,0.0349586145010202,0.4852883578132312,0.263981876841702,N#Cc1ccc([N+](=O)[O-])cc1C#N,2,2.308955912,N#Cc1ccc([N+](=O)[O-])cc1C#N
4468,0.443437483530849,0.7452563744946005,0.0489558383974346,0.2574195453545174,0.5891375148347231,0.1177657822693858,0.0660278054357064,0.0622389305944058,0.3468281617819143,0.4255929512757001,0.1056833589335527,1.0,0.5940871014654747,0.3569294683747991,0.210435419967012,0.9483899311054972,0.053993731199811,0.3793181076253937,0.0444173057236759,0.143131474145369,0.8576234412197791,0.0376068522465042,0.0686493517921641,0.3569560986196032,0.2998434562759479,0.0169821609162794,0.2040017943441472,0.4878629780661322,0.0,CCOc1ccc(Cc2cc(C3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)ccc2Cl)cc1,2,2.321704792,CCOc1ccc(Cc2cc(C3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)ccc2Cl)cc1
11958,0.5737015712323423,0.7400077110295182,0.0188285595518517,0.2954244645497882,0.4124228317019928,0.0353011962482369,0.0106910031180301,0.01951693513527,0.3490098251806835,0.4641364886205809,0.0295314241124171,1.0,0.5948470918953022,0.3574501497536652,0.1775623660607981,0.9509626188978731,0.006048062309157,0.3858086500336619,0.017083026526104,0.0308318529378149,0.856639436669436,0.0103605389184842,0.0251519906414228,0.0763097468806806,0.0366313342828796,0.0060459814369954,0.0348415534235172,0.48793874404737,0.0770897325444161,CNC(=O)Oc1ccccc1OC(C)C,1,3.39379838,CNC(=O)Oc1ccccc1OC(C)C
9643,0.347012795847758,0.9363968335430264,0.0,0.2383800831006788,0.3164778794802535,0.0,0.0665782524755352,0.008276916106643,0.3524333037061455,0.3170712138632438,0.0317728524091323,1.0,0.6146879809139094,0.3619004553210428,0.3464032718016169,0.971716892085228,0.0080656413930256,0.7172978037921456,0.0,0.0280895348853616,0.5715434972057573,0.0,0.0276860537986856,,,0.0,0.2040440852490293,0.7929380024889285,0.0,CC(Cl)(Cl)CC(Cl)(Cl)Cl,1,2.923053637,CC(Cl)(Cl)CC(Cl)(Cl)Cl
5779,0.5736027694099313,0.7524188382326185,0.0275381539618757,0.2944476838381757,0.4656873888223851,0.0371303743192227,0.0660692826931119,0.0164210811358595,0.347300321816514,0.4029926462700979,0.0095658209163945,1.0,0.6972615826632667,0.3572221521774554,0.2876037844785424,0.9499721060799754,0.0059250464290919,0.5810202421548796,0.0249851834557568,0.0779586980233016,0.8556548217327631,0.0284660665433269,0.0357830902130478,0.1968415034026916,0.1048211832590887,0.0105804675147421,0.2040105784496192,0.4879407944869457,0.0645923310936238,O=C(O)Cc1ccccc1Nc1c(Cl)cc(O)cc1Cl,1,3.215612521,O=C(O)Cc1ccccc1Nc1c(Cl)cc(O)cc1Cl
8236,0.5732473157438502,0.7455989499548268,0.0250677962746689,0.3353400311206477,0.3401581854073326,0.0244962839219488,0.0109175960184694,0.0112589689847476,0.3473626057639628,0.4266849940593822,9.134120781371808e-05,1.0,0.6460458091367091,0.3572375733831669,0.229356333135683,0.9500235728203412,0.0059250464290919,0.5874048033930006,0.0227438443993462,0.024880933399369,0.8556586831213518,0.0115556796277628,0.0171648408358713,0.0716843065406138,0.0345428495674741,0.0060459814369954,0.0348385483823241,0.487952963138329,0.1100103965706027,Nc1ccccc1C(=O)O,3,1.42157226,Nc1ccccc1C(=O)O
10699,0.5740474117495589,0.7287794191691181,0.0116946099487321,0.2906382129194629,0.5495207142717878,0.0235816948864559,0.066065079314066,0.037895662698422,0.349101167732146,0.3982943668139451,0.1524251121376986,1.0,0.5167321242418064,0.3572285447206556,0.143352748730058,0.949992325525594,0.0,0.410614863378188,0.0106104416228156,0.1335915457694328,0.8565197882623203,0.0094099417609976,0.0312299795703836,0.1493382206141104,0.0140064392381388,0.0060459814369954,0.2040105862536833,0.4879539956458406,0.0415946962021525,CCCCCCCCCCCCCCCCOC(=O)Cc1ccc(N(CCCl)CCCl)cc1,1,3.699486508,CCCCCCCCCCCCCCCCOC(=O)Cc1ccc(N(CCCl)CCCl)cc1
1029,0.4413915700705477,0.7099718563288742,0.0067578534808685,0.3571477711616047,0.238286411496581,0.0118621935246749,0.0094238860822514,0.0064171610508044,0.3417779263808585,0.338848777494978,0.0205244918101572,1.0,0.4924846045054522,0.3585877196282609,0.1426021339562097,0.9565505371452028,0.0,0.5390492505742792,0.0061313553995079,0.0,0.8546099780939994,0.0,0.0056014002084211,0.0182557251738753,,0.0,0.0348049402591,0.488021294697106,0.0,CC(C)=CC=O,2,2.050407121,CC(C)=CC=O
4702,0.5773499551256067,0.7753906277598688,0.0350481996872463,0.1184355254313155,0.5551859011379427,0.0126340903972739,0.1356455476139381,0.0857017059359205,0.3488936798315394,0.4717498758819679,0.0354538203130733,1.0,0.6423609218294745,0.35747336620673,0.1868911268904126,0.8493222890800837,0.0172243146493811,0.4706847586757781,0.0408864783319264,0.2262388541702957,0.8559182793873583,0.0624991500233566,0.0674790033719674,0.1636153293973236,0.0510125016434341,0.0309791294672468,0.1745017043778371,0.4879707572033465,0.2457365995627709,Cn1c(=O)c2c(ncn2CC(O)CN2CCN(CCCSc3ccccc3)CC2)n(C)c1=O,2,2.352288207,Cn1c(=O)c2c(ncn2CC(O)CN2CCN(CCCSc3ccccc3)CC2)n(C)c1=O
4046,0.9965238626042756,0.9361530215692754,0.0354401314356974,0.2753706932666334,0.4894894137889239,0.0569486449372152,0.0660245410537948,0.0291923785978099,0.346850842070009,0.5028738477162126,0.0288960608564836,1.0,0.8387082727127304,0.357208724521134,0.2351399196144312,0.9499738815649468,0.0383619749928915,0.4944622457872055,0.03215459492466,0.1360647902642541,0.9967230443716714,0.0109013470455134,0.0662256526190523,0.114405388191972,0.0512502846513989,0.0045344860777466,0.204001787016223,0.4131881349823256,0.1703473376733901,CCCN(CCCl)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-],2,2.234694114,CCCN(CCCl)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
913,0.6027234893070947,0.9410240354939934,0.0821829410716759,0.0322090660566549,0.5981384978242217,0.081854973360758,0.1359168710480307,0.0346949250697077,0.3455208523663615,0.4638722575857575,0.0073150520623366,1.0,0.6939284150764954,0.3559437018951453,0.2849679144351343,0.8461918718589178,0.0321794400368925,0.5324156262889195,0.0775740378225965,0.0484443559421124,0.855742859782126,0.0605905784752827,0.0805078840449837,0.4532146378666138,0.2005877782417626,0.0264908900409209,0.1745517035060787,0.487845950842244,0.1490237473676567,Nc1ccc2cc(S(=O)(=O)O)c(N=Nc3ccc(-c4ccc(N=Nc5ccc(O)c(C(=O)O)c5)cc4)cc3)c(O)c2c1,3,1.766101888,Nc1ccc2cc(S(=O)(=O)O)c(N=Nc3ccc(-c4ccc(N=Nc5ccc(O)c(C(=O)O)c5)cc4)cc3)c(O)c2c1
12216,0.9956565852354318,0.9363796111617334,0.0416358201864644,0.1159548045611542,0.5196385627854341,0.0825220261909851,0.1356454692468703,0.0644674344199436,0.3471970509256862,0.4298932305738782,0.0532892726845338,1.0,0.7317274503602978,0.3574412019785106,0.2249864594153433,0.8493476562183911,0.0520237380233802,0.3793092046643824,0.0468633824823548,0.0473059524210538,0.9951938904270587,0.144738402706951,0.0630112766698052,0.1135735933075966,0.1267412922527455,0.1410075789281699,0.1745017026011051,0.4132594141983604,0.0987799607464607,COc1ccc(OCC(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)cc1F,3,1.755234371,COc1ccc(OCC(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)cc1F
1260,0.3457181240236859,0.7428274693106736,0.0,0.2559562501332816,0.466253404745048,0.0,0.0662863146056303,0.0049514880978393,0.352438717500158,0.3149952014200623,0.055342171117206,1.0,0.4810624671674383,0.3568326934214616,0.2176598837209302,0.948013423688936,0.0048004116184471,0.5869439177801796,0.0,0.0258894014028364,0.5781568741277595,0.0188198835219952,0.0114230399325067,0.26173470159306,0.0770862049367514,0.012091962873991,0.2040149870834061,0.7851483587458339,0.0,CCc1ccc(C(c2ccc(CC)cc2)C(Cl)Cl)cc1,3,1.61916118,CCc1ccc(C(c2ccc(CC)cc2)C(Cl)Cl)cc1
11095,0.4426438052392492,0.7305864545093969,0.0244779191987173,0.3116229249764681,0.501382292171226,0.0588828911346929,0.011154171613313,0.0388463308126635,0.3488886115295774,0.4226490726142954,0.0190403006249754,1.0,0.5381765364810316,0.3572669343549923,0.2063370446489333,0.9501164584421264,0.0,0.4140087834078082,0.0222086528618379,0.1139860771365752,0.8568683054173835,0.0103605389184842,0.031700066828512,0.1595507451486712,0.0176226163295439,0.0139625960406593,0.0348611249896092,0.4878635273329118,0.0,O=C(OCCCOCCCOC(=O)c1ccccc1)c1ccccc1,3,1.543296265,O=C(OCCCOCCCOC(=O)c1ccccc1)c1ccccc1
642,0.9956563791406297,0.7603364919910165,0.0220233971377105,0.3228459769480915,0.4594015877093871,0.0108623524961243,0.0109187321043456,0.026918462287943,0.3526836817584061,0.4075009723439258,0.0097486974477096,1.0,0.6391447709470014,0.3572641809140242,0.2443070110531042,0.950133519162522,0.0,0.4872850718935325,0.0199816813634812,0.0551706017672559,0.9951929518155304,0.0501460438292398,0.0401844170033461,0.1400425182949904,0.0556857392195269,0.0195819387598211,0.0608287752766326,0.4132595954821172,0.3397410328836951,CNc1ncnc2c1ncn2Cc1ccccc1F,2,2.410392523,CNc1ncnc2c1ncn2Cc1ccccc1F
8831,0.5739322854500932,0.7060793893070243,0.0206021496862566,0.214638357416992,0.1611874666934929,0.0,0.2870339345593165,0.0205239803594963,0.3456152977630563,,9.134120781371808e-05,1.0,0.6819447711684015,0.3670357789557003,0.2025098718152234,0.7490381462507095,0.0,,0.0186921930281424,0.0,0.5733243831812984,0.0,0.0161680122520539,,,0.0,0.5826847821937589,0.5357003653203544,0.5072213483216877,NC(N)=[Se],1,3.390995127,NC(N)=[Se]
5240,0.5740617093472731,0.9378600988639122,0.0221065341752607,0.0157232585585934,0.4341619897077886,0.0461088476255224,0.143706611079704,0.0413973686240997,0.3489039719427138,0.3870985086438294,0.0205244918101572,0.888842733112162,0.7985004988648473,0.3637467136401552,0.2276659629924542,0.8235013291071142,0.0056513233957859,0.5305077847476638,0.053282089042941,0.0,0.8558879232102327,0.0246523367723394,0.058417703039434,0.0325096433266184,0.0072535438822354,0.0321090066976529,0.1749165826947786,0.4879716413314762,0.0802503361814511,CCOP(=S)(OCC)SCN1C(=O)CSC1=O,0,4.137,CCOP(=S)(OCC)SCN1C(=O)CSC1=O
3623,0.5815750179182555,0.756343974507162,0.0170787228567469,0.3217529912333527,0.3907494824112196,0.012180793724421,0.0123741597725413,0.0050394769050991,0.3473823371130903,0.4315560344798955,9.134120781371808e-05,1.0,0.6150712501917793,0.3559568017678838,0.2802453666957695,0.943761122053202,0.0,0.5244160986362101,0.0154954113611465,0.0265388823119662,0.995200881198938,0.0213227993373366,0.0181210199483403,0.1307316038130467,0.0345428495674741,0.0112819549522427,0.0349586034244501,0.4852884564495122,0.0974492413186265,O=[N+]([O-])c1cccc2ccccc12,1,3.0623839060000004,O=[N+]([O-])c1cccc2ccccc12
6640,0.5736101416183492,0.937863679593004,0.0120707060709831,0.020893241668808,0.4344701849367695,0.0223844605761725,0.1429088073424956,0.0201896232168405,0.351461045485626,0.420462691854914,0.0277482026646801,0.8907255885695846,0.694887891002003,0.357216197854225,0.1960784359302892,0.8270247081198457,0.0065931490940592,0.438456999094009,0.035089168657172,0.0214165510182173,0.8537787526148002,0.0144410045370474,0.0388432142448018,0.0732014124079753,0.0239506741958061,0.0052359735152472,0.1748349583385529,0.4882730546900545,0.0685618813500876,CCOP(=S)(NC)Oc1ccc(SC)c(C)c1,0,4.765486753999999,CCOP(=S)(NC)Oc1ccc(SC)c(C)c1
1868,0.5753097598334864,0.7742612348737306,0.0138126249529879,0.288142698749706,0.4775947108234933,0.0118621935246749,0.0118003469549688,0.0155638132568524,0.3491350568558954,0.3735027925079748,0.0292568759261472,1.0,0.5396944540023481,0.3566008298485967,0.2213390867407056,0.9468906456577094,0.0,0.4388073652509203,0.0125321025125267,0.181997172332382,0.8556476618842258,0.059323598164542,0.0198178378492509,0.2100842232090659,0.1548092105636334,0.0311163422697393,0.0348050712439716,0.4880210352939385,0.1240839822580422,CC(C)c1c(C(=O)c2cccnc2)c2ccccc2n1C,2,2.064387785,CC(C)c1c(C(=O)c2cccnc2)c2ccccc2n1C
9645,0.4542398053183081,0.9370472946688616,0.0146162829826401,0.267922962025274,0.4952882592338345,0.048369475748953,0.0113142872191701,0.0113866123664087,0.3524195929950499,0.3193709135709816,0.1353164410582072,1.0,0.4860996337638378,0.3569713501967855,0.1327829521226369,0.9486860992065804,0.0111190446813847,0.5580914911413873,0.0132612560837628,0.0,0.8677478647655517,0.0073260073260073,0.0258797053582006,0.0659836393778577,0.0072535438822354,0.0060459814369954,0.0356195245092961,0.4829891981339745,0.0,CC(C)(C)OOC(C)(C)c1cccc(C(C)(C)OOC(C)(C)C)c1,2,1.985475232,CC(C)(C)OOC(C)(C)c1cccc(C(C)(C)OOC(C)(C)C)c1
13033,0.5740575814201019,0.748696135793546,0.0344701993309447,0.2844841595749894,0.4060124281091319,0.0607120692056787,0.008718867109294,0.0464279029760892,0.3472819628543741,0.4453213871346114,0.0276708903972746,1.0,0.6760649586698353,0.3592407650005273,0.2197872415685165,0.9596828122504454,0.01810381556811,0.4026110843079387,0.0312745819938578,0.0,0.855860360405461,0.0893048056219825,0.0371841248900244,0.0759714242132235,0.0737783374074686,0.0433351777668275,0.0348481873442233,0.487906693382659,0.098916519956249,O=C(O)[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21,3,1.39960482,O=C(O)C1C(=CCO)OC2CC(=O)N21
10529,0.442599150248445,0.7073261195602839,0.0208238484530572,0.3022094367181788,0.3928585819408041,0.0471633897729119,0.006458476013142,0.0254887345313112,0.3468281023823062,0.3942206789868061,0.0584224106444807,1.0,0.5324292206495541,0.3614610761723741,0.1340534963092308,0.9706306745937632,0.0,0.4091431283924188,0.0188933388408972,0.0605793367357737,0.8568300699833207,0.0,0.0241242332906804,0.0374105059098371,0.0016118986404967,0.0,0.0348577272614652,0.487863498453872,0.0,CC(=O)OCCCCCCOC(C)=O,2,1.829,CC(=O)OCCCCCCOC(C)=O
3891,0.5754352436698087,0.7312465565547837,0.0030721114828084,0.3414483400862468,0.4029432992201182,0.0225989778736333,0.0107896073575137,6.257541731269304e-05,0.3544952088973283,0.4591877255247679,9.134120781371808e-05,1.0,0.5049650571239144,0.357407821749162,0.1963771926343359,0.9509704406585252,0.0,0.6019700398088992,0.0027873062624593,0.106155529247865,0.5884887153536402,0.0231113592555256,0.0140038843522249,0.1109708116364688,0.0145070877644708,0.012091962873991,0.0176316677992049,0.5352499969174159,0.1882836569643646,C[n+]1ccc(-c2cc[n+](C)cc2)cc1,1,2.971807798,C[n+]1ccc(-c2cc[n+](C)cc2)cc1
9012,0.5815844067393019,0.7295926478528576,0.0264969615392228,0.3486385700113688,0.3569589889387621,0.012180793724421,0.0109217567402988,0.0050394769050991,0.3253607987296411,0.4237592363536197,9.134120781371808e-05,1.0,0.7001786618908662,0.3572218311489067,0.310545360742916,0.9500274852242592,0.0048868076169572,0.5133873256530681,0.024040516513712,0.0530777646239325,0.995200836936404,0.0094099417609976,0.0237765166738215,0.0851659693582735,0.0048356959214902,0.0060459814369954,0.0349585985477604,0.4852884261541428,0.2128158843155047,N#Cc1ccc([N+](=O)[O-])cc1,0,3.693495381,N#Cc1ccc([N+](=O)[O-])cc1
7099,0.5740549627736102,0.7401442944673118,0.0116946099487321,0.2962860720485428,0.4259882873654461,0.0235816948864559,0.0660690888685286,0.0244073787829943,0.3491472850291151,0.4641016215384442,0.0190403006249754,1.0,0.6967305887068466,0.3574575718720731,0.2562699053128848,0.9507421030547952,0.0,0.4630711213346771,0.0106104416228156,0.0792362395844009,0.8566277580768753,0.0286992689540778,0.0315314491506571,0.1145674593535375,0.0366313342828796,0.0174032764506886,0.2040105752447123,0.4879539690641276,0.0847510214858883,O=C(Oc1ccc(Cl)cc1Cl)N1CCCC1,2,2.072751065,O=C(Oc1ccc(Cl)cc1Cl)N1CCCC1
9939,0.5742028753355106,0.7121133343462995,0.0095251291593261,0.2700782415164401,0.3983887373397902,0.0,0.1358644931878559,0.0118466577262132,0.3491401760205395,0.3164323891701728,0.0292568759261472,1.0,0.560532234190794,0.3574515926509079,0.1798869619281951,0.8453301095856863,0.0,0.6115484678027538,0.0201684596181821,0.0535126528546587,0.5932234654443954,0.0063445084526332,0.0191038494756036,0.0712459094495824,0.0072535438822354,0.0069812980203296,0.1745121562433029,0.535636071990968,0.1781329694603861,CCCCNC(=S)Nc1ccccc1,1,3.142660555,CCCCNC(=S)Nc1ccccc1
3461,0.4400261719380671,0.7055371923564892,0.0129693778578356,0.2839602267121917,0.2164845022024385,0.0243535917590549,0.0050987721634491,0.0247526921573888,0.3527281159210734,0.3238534130833951,0.0090982735100735,1.0,0.5593394369276623,0.3627263370467705,0.1303713858964276,0.9767567051873688,0.0,0.510946339595923,0.0117670300461557,0.0,0.8533807556040123,0.0,0.0117208357976712,0.0258174941318504,,0.0,0.0347580109087062,0.4882152857281175,0.0,OCC1CO1,2,2.102539245,OCC1CO1
7096,0.5763659337413214,0.9361533850064948,0.0220313149508105,0.0576678246132959,0.3531088124116853,0.0241472823628595,0.1357078219654075,0.0278420103969869,0.3523916982473017,0.3877696862525336,0.0307410671113289,1.0,0.6288368500592468,0.3600246121266679,0.1351075711137025,0.8484674973667804,0.0110929921398446,0.2610491954125001,0.0199888651425082,0.0236892679203112,0.9948836775725614,0.0,0.0240792151889452,0.0129087470659252,,0.0,0.1745091603956238,0.487696978722011,0.1058461085710261,C[S+]([O-])CC(=NO)C(C)(C)C,2,1.70456475,C[S+]([O-])CC(=NO)C(C)(C)C
12936,0.5742349037807382,0.936369888477282,0.0815732694629743,0.252447505483451,0.6526322326721278,0.1791070561847697,0.0099368301552785,0.1525862434317366,0.3417048282504559,0.4146245536084657,0.2644832032253054,1.0,0.5553564203845568,0.3583305572714673,0.147752938459683,0.9553352042844364,0.120526848182069,0.4120158213101836,0.0740108834252257,0.1737514450747846,0.8575548126720879,0.0345881284677442,0.1010200938399273,0.389884192714794,0.4240278252446322,0.0117461874010321,0.0349323982675369,0.4878635015294361,0.0218565981326508,CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O,3,2.072935444,COC1C(OC(C)=O)CC(=O)OC(C)CC=CC=CC(O)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(OC(=O)CC(C)C)C(C)O2)C(N(C)C)C1O
7625,0.996524539670916,0.9412569711503904,0.0481086323957322,0.0315735565179757,0.5114237459846278,0.0887147763071855,0.1359127485746691,0.0427913236873314,0.3467253480234822,0.5837770057555656,0.0167032648875238,1.0,0.8784903560292707,0.3574604411879666,0.2637013072680584,0.846398826199578,0.0384641838152981,0.4084218524078674,0.0466586447800865,0.0308318529378149,0.9966260704049276,0.0480051966559968,0.0879986126995076,0.0654998805244839,0.0432222065800884,0.0173201876966202,0.1745499621512759,0.4131879016714047,0.1998440381147329,COc1nn(C(=O)NS(=O)(=O)c2ccccc2OC(F)(F)F)c(=O)n1C,2,1.899057356,COc1nn(C(=O)NS(=O)(=O)c2ccccc2OC(F)(F)F)c(=O)n1C
4585,0.58158867205812,0.7463096301036347,0.0337021714602426,0.2999302938849736,0.5239517015828246,0.024042987249096,0.0110640002253774,0.0160491858514079,0.347276778384609,0.4284387669588653,0.0955782338862133,1.0,0.5741052815341731,0.3571854120915506,0.1799441371704522,0.9498316423773238,0.0048868076169572,0.5244381778458022,0.030577755428243,0.1839568714660399,0.995201643364402,0.0182573660289723,0.0375130571153838,0.2162954865214921,0.0491289163391381,0.0106436637087767,0.0349598744124665,0.4852871181853024,0.135966101805051,CCCCCCCCCC(=O)Nc1ccc(Cc2ccccn2)c([N+](=O)[O-])c1,1,3.583756309,CCCCCCCCCC(=O)Nc1ccc(Cc2ccccn2)c([N+](=O)[O-])c1
10120,0.5956510035074711,0.7464870847484728,0.0194976147588036,0.2809061545491604,0.4762032928656645,0.0126340903972739,0.0660693312503488,0.034935450891869,0.3545065626244152,0.3492953380341357,0.0280472329272353,1.0,0.6728055712125621,0.3571373319926618,0.2499965991568994,0.949295752285131,0.0,0.491408692644555,0.0176900558538819,0.103574988413842,0.7346847638124716,0.0354318570711748,0.0387287677250487,0.1996400616971107,0.0576739789752897,0.0229131536276222,0.2040105790346699,0.4883120726813731,0.1893723689080382,OC1CCN(c2ccc(-c3ccc(Cl)cc3Cl)nn2)CC1,1,3.033706491,OC1CCN(c2ccc(-c3ccc(Cl)cc3Cl)nn2)CC1
3443,0.4399113610325849,0.7107260530548868,0.00365407074566,0.2844128868040939,0.3973656668997976,0.011719501361781,0.0109434411826004,0.0134201716986649,0.3530565149304742,0.2869631756492028,0.0394734512273189,1.0,0.4404498856054729,0.3572504144755991,0.1423386076392617,0.9500650561596214,0.0,0.4935413767296898,0.0033153140209407,0.0289035036829259,0.8532393204199596,0.0063445084526332,0.0066177422071856,0.0760219193517992,0.0024178479607451,0.0069812980203296,0.0347525507421809,0.4882404127228387,0.0,CC(C)CCOCCc1ccccc1,3,1.408922538,CC(C)CCOCCc1ccccc1
9737,0.4422541084368117,0.745619331758251,0.0147667214315406,0.2756066050514196,0.4373621464126223,0.0244962839219488,0.0660273884612958,0.0112589689847476,0.3473408648323235,0.4014751660500708,0.0656706035752889,1.0,0.5522480377342038,0.3570246800508739,0.1994812321706204,0.9488256431678314,0.0059250464290919,0.581005672898192,0.013397747885275,0.0219728006738215,0.8556542734713453,0.0188451146673621,0.0172227276575419,0.2022868506655175,0.056942298091203,0.0274503277877142,0.2040017849759491,0.4879529493241921,0.0,O=C(O)Cc1ccc(C2CCCCC2)c(Cl)c1,1,3.483597607,O=C(O)Cc1ccc(C2CCCCC2)c(Cl)c1
8703,0.4425644389220704,0.7073413980791781,0.0295334428630812,0.3081352192644809,0.3131462271604935,0.0489925678438977,0.0062253727862627,0.0224553625521826,0.3468285359298805,0.398337369173079,0.0285147803335563,1.0,0.5931710994565595,0.3616226450032649,0.1687159111600827,0.9711766040291884,0.0118500928581839,0.5797672014496413,0.02679549577055,0.0561790697707233,0.8558300288130214,0.0,0.0224277441263989,0.042623743686067,0.0036267719411177,0.0,0.0348562877656772,0.4878636938598824,0.0,O=C(O)CCCC(=O)O,3,1.342800879,O=C(O)CCCC(=O)O
11785,0.5736025771527851,0.7582477709929097,0.0195292860112037,0.2935217721804141,0.45662975584223,0.0244962839219488,0.0660692958975042,0.0112589689847476,0.3473199467619174,0.4272832440593915,0.0103079165089854,1.0,0.6735016604256217,0.3571927705696969,0.2875045704685553,0.9495874360188836,0.0059250464290919,0.5866234829592618,0.0177187909699897,0.0,0.8556593899756968,0.0275154693858403,0.0299973627826594,0.1657882712289526,0.1213373412941467,0.0105804675147421,0.204010577539522,0.4879528458463513,0.0678646235995193,Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl,1,3.4715161360000004,Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl
246,0.4407979830301518,0.7403183294424392,0.0109622122369801,0.2699872502799433,0.425868486508018,0.035158504085343,0.1358647053663623,0.0187138612603096,0.3491435283890157,0.4552231871006482,0.0103079165089854,1.0,0.6097414371532167,0.3570607398707809,0.2407236401982015,0.8452626064376149,0.0,0.3908804146103278,0.0214723155115748,0.0,0.8542485957632128,0.0272792281255062,0.025710935618,0.1419661078890307,0.0305022958324329,0.0126407582727362,0.174512157428002,0.4881489559224076,0.0,CCOC(=S)C=Cc1ccc2c(c1)OCO2,2,2.400321165,CCOC(=S)C=Cc1ccc2c(c1)OCO2
8522,0.4413979650795976,0.7272488347781588,0.0067578534808685,0.2780787462389586,0.371243739744598,0.0118621935246749,0.0090298824413755,0.0059087712177403,0.3491555165292608,0.2975969917538599,0.0671547947604707,1.0,0.4428655862089076,0.3590957200718802,0.1328862608143502,0.9590814195353756,0.0,0.5208288049182376,0.0061313553995079,0.0539789362881981,0.855638501403889,0.0125062767852494,0.0058461499892731,0.0853521501553044,0.0145070877644708,0.024776892701235,0.0348050386835934,0.4880211928354461,0.0,CCCC=CCC1CCCC1=O,3,1.3457369609999998,CCCC=CCC1CCCC1=O
9138,0.5732451338865869,0.7069608204813064,0.0250677962746689,0.2988125897701325,0.4053587610610608,0.0244962839219488,0.0071138497174745,0.017874965327617,0.3473348953058619,0.3932641947841553,0.0948361382936225,1.0,0.5042608368296836,0.3610011831227411,0.1045841485435353,0.9683968993376932,0.0059250464290919,0.5803222695968819,0.0227438443993462,0.0280895348853616,0.8556539276194297,0.0,0.0169091603354825,0.0289242842119809,,0.0,0.0348385684202817,0.4879528929514689,0.0711759479589175,NCCCCCCCCCCCC(=O)O,2,1.893628068,NCCCCCCCCCCCC(=O)O
1947,0.5741363364267011,0.7042495521612465,0.0092915536728755,0.2907967015732113,0.2924617834393019,0.0126340903972739,0.0660243183545686,0.0431571175354895,0.3524258177424204,0.2538942339483356,9.134120781371808e-05,1.0,0.6197781288679617,0.3639226491839428,0.1208831851734265,0.98270377708476,0.0,0.5410664911482765,0.0084301646881341,0.0829870256403216,0.711853614315426,0.0,0.018084880206358,,,0.0,0.2040017805276564,0.488312252073491,0.159904067678778,CN(CCO)CCCl,1,3.235560008,CN(CCO)CCCl
2787,0.4422528787440563,0.7069581746031762,0.0147667214315406,0.2899251722452204,0.3126549543831511,0.0244962839219488,0.0660243565815733,0.0172029765039333,0.3473372024412637,0.3931908213734047,0.0379892600421372,1.0,0.6015734704560353,0.361442534462613,0.1543177137074371,0.970423312609651,0.0059250464290919,0.5803302597194848,0.013397747885275,0.0538131216151038,0.8556536237800354,0.0,0.0168863502088308,0.0247752386431558,,0.0,0.2040017809514576,0.4879530611919763,0.0,O=C(O)CCCCCCl,2,1.6892886740000002,O=C(O)CCCCCCl
10479,0.4423342601669353,0.9379373409521936,0.0171697777073972,0.2565385544506696,0.4832079935734046,0.0354438884111308,0.0105545001791638,0.0181134609416756,0.341744521371714,0.3993553433348647,0.079130109433094,1.0,0.4903609697023267,0.3580665676653895,0.1662384911500914,0.9539965336772064,0.0060587090966886,0.4178633715622026,0.0155780248199565,0.0243809785274503,0.8566079699824541,0.1660461314261944,0.018493003841415,0.1223470981243403,0.1357217662735702,0.1806471968023237,0.0348439345895,0.4879131002650209,0.0,C=CCC1=C(C)C(OC(=O)[C@@H]2[C@@H](C=C(C)C)C2(C)C)CC1=O,2,2.645,C=CCC1=C(C)C(OC(=O)C2C(C=C(C)C)C2(C)C)CC1=O
1080,0.439422053151568,0.5129937598890505,0.008008867950672,0.2984195211308101,0.4054099697048289,0.0126340903972739,0.0072361894350434,0.0119034857091006,0.3524254231373009,0.2288048318729799,0.124001673011956,1.0,0.4037433672607537,0.3609497416283259,0.0885908405429002,0.9681574982847476,0.0,0.6975895175384133,0.0072663924857671,0.0289035036829259,0.7110141565875627,0.0,0.0056720038040233,,,0.0,0.0347353156586707,0.4883122381588162,0.0,CCCCCCCCCCCCCCO,3,1.456149338,CCCCCCCCCCCCCCO
8876,0.5737790006963788,0.7489130887672482,0.0310497040717353,0.325623930316569,0.4991116735012243,0.0363584774466237,0.0124987620896729,0.0171676468054573,0.3472652334897164,0.393486139382049,0.0103079165089854,1.0,0.5982761248741071,0.3559045593645853,0.2516577406937059,0.9434621221875288,0.0058633814946676,0.5503270025355174,0.0281711894542123,0.080051535166625,0.8558211420068349,0.0353318902011331,0.0308576762980975,0.2733259171868378,0.1072429852280191,0.0166264489517376,0.0348171311756229,0.4879708661066773,0.1045943144792587,CC(=O)Nc1ccc(NC(=O)c2cc3ccccc3cc2O)cc1,2,2.066131427,CC(=O)Nc1ccc(NC(=O)c2cc3ccccc3cc2O)cc1
8108,0.4423368208600071,0.7400600694405898,0.0177200657178487,0.2865537256636087,0.4266721334705528,0.047020697610018,0.010693747729683,0.0256248614226001,0.3491542921431305,0.4664772190093177,0.0287893285198262,1.0,0.5570410521950523,0.3574500615122664,0.1998520517501386,0.9509614842788416,0.0060587090966886,0.3886085063466765,0.01607729746233,0.0,0.8565692364130983,0.0222733964948232,0.0261288787732318,0.1205389782399769,0.0426752498792811,0.0097483738157399,0.0348441133464999,0.4879286401277902,0.0,CCCOC(=O)C1COc2ccccc2O1,3,1.474665956,CCCOC(=O)C1COc2ccccc2O1
11905,0.5750516321976551,0.9411781980428972,0.0103327460955284,0.0285606671520629,0.3687553791526345,0.0112944136475237,0.1357414459668774,0.0539223150490387,0.3517708628890783,0.3796235575959582,9.134120781371808e-05,0.9038610856215148,0.6905468051315112,0.3641207697554599,0.162842746318721,0.8701701764532371,0.0075377655132853,0.5360652380757628,0.0128984752429015,0.1717903167317382,0.8536879153115632,0.1766762759514565,0.0331859071209657,,,0.3584899742169763,0.1650801420108049,0.4881797583937101,0.3435750043762575,O=P(N1CC1)(N1CC1)N1CC1,0,3.670235821,O=P(N1CC1)(N1CC1)N1CC1
2819,0.5755146127345141,0.7376439592247307,0.0133098438211365,0.2876602919354104,0.4272032076990287,0.011719501361781,0.0109451741337562,0.0253641171527187,0.352667524781067,0.3369886854066486,0.0384466847597221,1.0,0.5479554630001725,0.3572462525875078,0.1702688705452812,0.950043016198596,0.0,0.5071056090428818,0.0120759325443149,0.0553350896556904,0.8533598931620837,0.0188451146673621,0.0199711179346779,0.1217838231052067,0.0456588129002588,0.0226515808758305,0.0347525925646412,0.4882402996603245,0.1575471569364542,CCOC(C1=NCC(C)N1)c1ccccc1,2,2.339053736,CCOC(C1=NCC(C)N1)c1ccccc1
7572,0.4422718763537381,0.7487489433569338,0.0227755893822126,0.3256767854512458,0.4036601936585687,0.0371303743192227,0.0124525955316908,0.0164210811358595,0.3473613800534729,0.4347480774178556,9.134120781371808e-05,1.0,0.554392055248224,0.3559048805818326,0.2722404375527639,0.943460394079914,0.0059250464290919,0.5740200036571559,0.0206641403710421,0.0,0.8556591788002692,0.0249713512826489,0.0172692271939748,0.1580150419336626,0.0737783374074686,0.0105804675147421,0.0348401305770671,0.4879409395563635,0.0,O=C(O)c1cc2ccccc2cc1O,2,2.366629558,O=C(O)c1cc2ccccc2cc1O
9650,0.9956563117806164,0.7465832704194437,0.0251786456580692,0.3323135858142093,0.466152655502468,0.0589403313045291,0.011784634291083,0.0172932504010708,0.3468396111815195,0.4357453898718728,0.0103079165089854,1.0,0.6149819288321685,0.3566202178883473,0.2694168956061536,0.9469554517702172,0.0118500928581839,0.4447992372557729,0.0228444173057236,0.0302896683678868,0.995192769870122,0.0226923778751744,0.0295044171687778,0.2170111322028806,0.095322907339077,0.0112819549522427,0.0608287809379709,0.4132595468181083,0.0,CC(=O)Oc1ccc(-c2ccc(F)cc2)cc1C(=O)O,1,3.170970157,CC(=O)Oc1ccc(-c2ccc(F)cc2)cc1C(=O)O
5868,0.4400832230296922,0.704238132461978,0.011662938696332,0.2867810739176937,0.2677615743295912,0.0243535917590549,0.005936831932496,0.0252610819904528,0.3524214299408412,0.2590732055879131,0.0287893285198262,1.0,0.4939009570035041,0.3618772326511609,0.0904417643839736,0.972559062294208,0.0,0.4887121475102238,0.0105817065067078,0.0600071408483771,0.8533460804724275,0.0,0.0117104610405342,0.0182557251738753,,0.0,0.0347606245575955,0.4881988502922268,0.0,COC(C)CCO,2,1.578164514,COC(C)CCO
6158,0.5742609813787316,0.9390300650789932,0.0693996318216908,0.2475036492335372,0.5523360124602968,0.0972132388151963,0.011424426879203,0.0758768174726265,0.3471333792040798,0.4219593019010181,0.0452273302842094,1.0,0.6336886891466541,0.3569165684027094,0.2158540572947967,0.9483488004660432,0.0751439285380745,0.5256165236351358,0.0629658231712792,0.0517788028056728,0.8563606273284228,0.0580818025193059,0.0595935324057961,0.166740365378719,0.3663836139577404,0.0224112178657301,0.0348576820582231,0.4879709071922105,0.0729925394743049,CN(C)C1C(=O)C(C(N)=O)C(=O)C2(O)C(=O)C3C(=O)c4c(O)cccc4C(C)(O)C3CC12,2,2.008227052,CN(C)C1C(=O)C(C(N)=O)C(=O)C2(O)C(=O)C3C(=O)c4c(O)cccc4C(C)(O)C3CC12
6132,0.5745828497195331,0.7523224294758595,0.0118569251172826,0.3158572208261951,0.455059038139269,0.0126340903972739,0.011309848353752,0.0628307409606182,0.3524211599107696,0.3410360363872273,0.0290634099275015,1.0,0.5281356519823941,0.3569232015848979,0.1299923432501543,0.9484358153668754,0.0,0.5347348406389945,0.0107577090928682,0.1345726560247512,0.7124958080314394,0.015244543802489,0.0258939601990129,0.135131496516111,0.0512502846513989,0.0045344860777466,0.0347354185792805,0.48831202541253,0.1977196403279954,CN(C)Cc1cc(CN(C)C)c(O)c(CN(C)C)c1,2,2.13902084,CN(C)Cc1cc(CN(C)C)c(O)c(CN(C)C)c1
11891,0.5741392906513532,0.7672353645368962,0.0299649636770324,0.2698151039555103,0.542617377255576,0.0821792016953611,0.0115650975740262,0.0532189324757618,0.3491086334999382,0.459779378601277,0.0274880138659595,1.0,0.6012795574345592,0.3569330671812752,0.2189951096747722,0.9484368795535032,0.0119837555257806,0.3769048483862162,0.0271870117275192,0.0773092171141717,0.8566779963121602,0.0902294449044324,0.0527260603406651,0.2483103419638676,0.3187574376931643,0.0356241574426692,0.0348565654639341,0.4879079131277963,0.045242173436086,COc1ccc2c(c1OC)C(=O)OC2C1c2c(cc3c(c2OC)OCO3)CCN1C,2,2.4345541980000003,COc1ccc2c(c1OC)C(=O)OC2C1c2c(cc3c(c2OC)OCO3)CCN1C
9915,0.5741103169849293,0.7379395763335599,0.0285793463845285,0.2886644684490809,0.3684657619142941,0.0237243870493498,0.009610117333954,0.0121308184724342,0.3472388989992859,0.4032338196461933,0.0307410671113289,1.0,0.6131277573541919,0.3584454618587088,0.1463559836861289,0.9558620140173428,0.0118497788694004,0.5594321436240324,0.0259298503978017,0.0243809785274503,0.8558276242635171,0.0,0.0234058096891077,0.0258174941318504,0.0456588129002588,0.0,0.03481502674266,0.4879712275677094,0.1883541229658515,CC=C(C(=O)NC(N)=O)C(C)C,3,1.276747665,CC=C(C(=O)NC(N)=O)C(C)C
8126,0.574229586188703,0.7426675316458939,0.0093232249252756,0.2788281186199229,0.5139358867998667,0.0118621935246749,0.0660275675993299,0.0364345061867095,0.3491198624933149,0.3482962200296112,0.06677845223051,1.0,0.5521019420895329,0.3572491179325428,0.1940470455127467,0.950057094573714,0.0,0.5116285872568513,0.008458899804242,0.156980344929299,0.8556519648752425,0.026359532683907,0.0266022047495309,0.2875285533955684,0.0534644635628277,0.0270768707075028,0.2040017883891144,0.4880206941172303,0.107038403316247,CC(C)N1CCC(N(C(=O)Cc2ccccc2)c2ccc(Cl)cc2)CC1,1,2.972687839,CC(C)N1CCC(N(C(=O)Cc2ccccc2)c2ccc(Cl)cc2)CC1
10827,0.5740445721624627,0.936812412834142,0.0122448979591836,0.0272775391033138,0.4492572996595455,0.0328512176329117,0.6409655574939896,0.0538004761016453,0.3548184076294043,0.546681231641033,9.134120781371808e-05,1.0,0.7014208741975119,0.3574699325291843,0.2306443205109649,0.4909012968647447,0.00873915549145,0.4925339685259578,0.0111097142651891,0.1305586238052608,0.8539520886203306,0.0109890109890109,0.0419474558109336,0.0883778653163539,0.0048356959214902,0.0060459814369954,0.204001786318039,0.4882797919987679,0.0775949625862555,Clc1ccc([Si]23OCCN(CCO2)CCO3)cc1,2,2.74006344,Clc1ccc([Si]23OCCN(CCO2)CCO3)cc1
12836,0.5732462104794587,0.7270937565608501,0.0287218670203289,0.2855942307978931,0.4113626630286924,0.0362157852837298,0.0109577841433351,0.0240453736352291,0.3491090365250326,0.4111999251579734,0.0286976568648714,1.0,0.5948470918953022,0.3572334126472172,0.1775623660607981,0.9499434985905456,0.0119220905913562,0.4114690035015362,0.0260591584202869,0.0,0.8565202727119652,0.0125062767852494,0.0238132671548458,0.1275758622857593,0.0305022958324329,0.0060459814369954,0.034840895050403,0.4879419057690818,0.0732045319206645,CCOC(=O)C(N)Cc1ccc(O)cc1,3,1.180776003,CCOC(=O)C(N)Cc1ccc(O)cc1
2539,0.442297352634329,0.7107491491897168,0.0140659949721886,0.32212113452155,0.3844529076357977,0.0353011962482369,0.0106782678727765,0.019454453114988,0.3473638237920222,0.3932174728642745,0.0103079165089854,1.0,0.5471564197897221,0.3574631244852483,0.1940822604968647,0.9510662564212904,0.0,0.3839785065631834,0.0127619834413893,0.0302896683678868,0.8565356019331,0.0063445084526332,0.0187880438157117,0.0592057796550634,0.0029014175528941,0.0069812980203296,0.034841364183791,0.4879392844601964,0.0,CC(=O)OCCOc1ccccc1,3,1.52,CC(=O)OCCOc1ccccc1
7778,0.4422706238117595,0.7115100297843497,0.0104119242265286,0.3312561706268842,0.4449293372533052,0.0235816948864559,0.0113141051647525,0.0060968568336358,0.349160383217331,0.4144122189968134,0.0098403691026644,1.0,0.4955915634770945,0.3570778091066151,0.2402771053258195,0.949215882946994,0.0,0.4193992190263447,0.0094466694204486,0.0265811120099755,0.8565207326363772,0.0126890169052664,0.0125292103698239,0.148110841664428,0.011514283189158,0.0139625960406593,0.0348393005535037,0.4879542818776665,0.0,O=C(/C=C/c1ccccc1)OCc1ccccc1,3,1.634,O=C(C=Cc1ccccc1)OCc1ccccc1
5725,0.4394216115551281,0.7051363929333019,0.008008867950672,0.2736612497461498,0.3198848875664945,0.0126340903972739,0.0076684753437847,0.0119034857091006,0.3527104769359503,0.2338947074608381,0.0569382194592989,1.0,0.4379473440926377,0.3603645478574521,0.1026018572902611,0.9652906541121504,0.0,0.6959278115328844,0.0072663924857671,0.0289035036829259,0.7110138832702592,0.0063445084526332,0.005703853400214,0.0573864152797742,,0.0222143542724669,0.0347353011620401,0.488312289152665,0.0,OCCC1CCCCC1,2,2.134810983,OCCC1CCCCC1
13080,0.4424825978820816,0.9390045185210696,0.0350402818741463,0.2402406371377453,0.5359629677674482,0.0600828644959736,0.0098609901867878,0.0287975563860307,0.3471575160353525,0.3940153846021402,0.1160113844885568,1.0,0.5068730523741466,0.3588310456810521,0.1629596453233252,0.957689310727374,0.0112998879552949,0.5200466154010213,0.0317918140837987,0.1900263437499559,0.8561701603823215,0.0876448842798548,0.0290315620098598,0.3249937619590594,0.1843463117053135,0.0740675571786802,0.0348554427727998,0.4878945654759168,0.0,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@@]21C,2,2.002739341,CC(CCC(=O)O)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C
3923,0.442278213474917,0.7438101755802582,0.0184207921772006,0.2869212168778307,0.4378266998184277,0.0362157852837298,0.0124844942219053,0.0184461569584878,0.3473059643206148,0.4039543780280822,0.0190403006249754,1.0,0.5307134342063479,0.3558940868446326,0.2207165955311349,0.9434196553171468,0.0117990747112911,0.37512791940688,0.0167130619062157,0.0,0.8556699493793544,0.0246018744816055,0.0175571436053735,0.1945235175474662,0.0794975898013985,0.0104719470304945,0.0348406250906055,0.4879376642853088,0.0,COc1ccc2cc(C(C)C(=O)O)ccc2c1,1,2.8107741610000003,COc1ccc2cc(C(C)C(=O)O)ccc2c1
11361,0.5734041362563069,0.7270598070190939,0.0501355925493378,0.0948851540615926,0.3937798958487616,0.0489925678438977,0.1390722012010772,0.0463015228715018,0.3468446430393246,0.4192770795236483,0.0179218625024238,1.0,0.7746009468308658,0.3625375719690976,0.1936706057257292,0.8350375812492009,0.0238441811827125,0.5836191871401109,0.063662649736894,0.0503346741482759,0.8558324686640278,0.0,0.0470351042862981,0.0410637947463515,0.0264851882802559,0.0,0.1753677558562955,0.4878636934961551,0.1546394248248445,NC(CSSCC(N)C(=O)O)C(=O)O,3,1.3807211869999998,NC(CSSCC(N)C(=O)O)C(=O)O
10569,0.6057691529870366,0.7108561861365837,0.0161721332567944,0.3632671205393588,0.3554031574933864,0.0,0.0092839107844221,0.0244130118353982,0.3530569816419748,0.3419701029284651,9.134120781371808e-05,1.0,0.5820728084764532,0.3586575237446274,0.1852102774596623,0.9572251553230432,0.0,0.5183128661579204,0.0146728686625599,0.0887733911941625,0.7428574544186292,0.0063445084526332,0.0263845651112113,0.0329918196889288,,0.0054076901935295,0.0193488304535775,0.5239095970484365,0.4514913144645135,CN(C)/N=N/c1cccnc1,1,2.972,CN(C)N=Nc1cccnc1
9229,0.5742472529768283,0.7430211928819191,0.002565371444407,0.2862955584709821,0.5275527767572877,0.0,0.0116478034993156,0.0430490480227216,0.6189850754458962,0.3129919202117997,0.0090066018551187,1.0,0.462014138965208,0.3570350977358136,0.2048042007302167,0.949025614176436,0.0,0.5415626585243191,0.0023275444047341,0.1431585972764485,0.7122269204547305,0.026114989132115,0.0149589095256215,0.2634764466856402,0.0263611279188432,0.0318266606475809,0.0175183984250448,0.535533585776444,0.1005620340343501,C(=Cc1ccccc1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1,3,1.75355242,C(=Cc1ccccc1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
8427,0.6027286912767635,0.71048919032608,0.02909796314258,0.1174833883970487,0.4137979158243192,0.0,0.1360813723420483,0.0266542850302384,0.348869608377198,0.3492512592222991,0.0163163259741162,1.0,0.7721187531118379,0.3669255374293341,0.332857577509931,0.8433131076573016,0.0,0.5473286086298922,0.0676280957597743,0.0,0.7401272776717661,0.0250125535704988,0.0649439009936658,0.0182557251738753,0.0213376249396405,0.0530895654126792,0.1745430696305233,0.5251139523658722,0.5018018021869591,S=C1N=NC(NCNC2N=NC(=S)S2)S1,2,1.778171529,S=C1N=NC(NCNC2N=NC(=S)S2)S1
1898,0.5740454943845037,0.9364582205963032,0.0122448979591836,0.2673295626402331,0.5638282963130334,0.035158504085343,0.0123702161322036,0.0443918144804161,0.3526247197974586,0.3762349463135939,0.0477382879369879,1.0,0.5118300242501713,0.3563322923856107,0.2025643441258666,0.9455380988165571,0.0055595223406923,0.3753836203775493,0.0111097142651891,0.1282713076515976,0.8541237608034863,0.0486263813678973,0.0271513344496217,0.3958484255028762,0.145213076251479,0.038247212085434,0.0347738459331656,0.4881773929314523,0.0400608886994757,COc1ccc2c(c1)OC(C)(C)C(c1ccccc1)=C2c1ccc(OCCN2CCCC2)cc1,1,3.48249055,COc1ccc2c(c1)OC(C)(C)C(c1ccccc1)=C2c1ccc(OCCN2CCCC2)cc1
9153,0.5773819797648245,0.9412347083048176,0.0524159227221441,0.0315732812918512,0.5109523317113521,0.0561277188188124,0.1359127820529388,0.0495934455142837,0.3468025538345936,0.4473767003572084,0.0175316273635084,1.0,0.7975050157332483,0.3574604305733471,0.2431078713730114,0.8463986744401474,0.0159353717681372,0.38355486377415,0.0505666205707512,0.0,0.8557856944141825,0.0232842776592932,0.0769447653621352,0.0918268962215632,0.0593759078265881,0.0084794420240837,0.2040017901972084,0.48792853455702,0.2420768864092033,COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2OCCCl)n1,3,1.851996071,COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2OCCCl)n1
10515,0.4405414904562588,0.9356384900992138,0.0109622122369801,0.0270389691397331,0.3532998244335629,0.0328512176329117,0.6409655382894957,0.0363398847765526,0.3524256090692018,0.5141987037114842,0.0184844089348884,1.0,0.6367314727719895,0.3627442513721088,0.1552344248367742,0.4909027778231244,0.00873915549145,0.4816646095163222,0.0238824733751189,0.1197523623178442,0.8539357071159679,0.0,0.0317142470336413,,,0.0,0.1744982651335379,0.4882608856720051,0.0,CO[Si](CCCS)(OC)OC,2,2.406,CO[Si](CCCS)(OC)OC
1475,0.1426188655221305,0.9349875735325724,0.0,0.2696084958227076,0.2419520091259402,0.0,0.0117670711924935,6.257541731269304e-05,0.3253728647668773,0.2771204042760176,0.0307410671113289,1.0,0.3719264444114324,0.3563530500263877,0.1243848718152234,0.94567671119442,0.0,0.5311082187952247,0.0,0.0236892679203112,0.5902360143628721,0.0,0.0,,,0.0,0.0029103147905111,0.784383266602473,0.0,C#CC(C)(C)C,2,1.47509583,C#CC(C)(C)C
9547,0.5735985651263087,0.7282945178180472,0.0127714325303351,0.2909231662504467,0.3717393363096742,0.0126340903972739,0.0109465412404174,0.01851948205197,0.3526673600427512,0.290099322094277,0.0192231771562905,1.0,0.5276495012900688,0.3572400928621111,0.1547071857554833,0.9500227437177474,0.0,0.6043321375508894,0.0115874355704818,0.0550633054280542,0.7110145115983926,0.0051802694592421,0.0121865381670809,0.0781794113239363,0.0145070877644708,0.0069812980203296,0.0347353117728257,0.4883122155969491,0.102206960028656,CC(NCCO)c1ccccc1,2,1.7663182380000002,CC(NCCO)c1ccccc1
2598,0.5736099522445393,0.9376411225497436,0.0164255032759951,0.0211412355912947,0.3161888168243362,0.0232990496116654,0.1429120416636293,0.0183040464859053,0.3503392908816209,0.3864625023475847,0.0295314241124171,0.8789616714900825,0.7277624761140041,0.3622426775585662,0.1421134235899298,0.8269893119186752,0.0065931490940592,0.5502477106061032,0.0299527666528977,0.0,0.8532657356770379,0.0,0.0307103246052381,,,0.0,0.1748346753014687,0.4882756949109317,0.1267932146626429,CNP(O)(=S)OC(C)C,2,2.325,CNP(O)(=S)OC(C)C
5198,0.5748236144181733,0.728805064351283,0.0180803262138997,0.2981326620751394,0.5116891827412371,0.0235816948864559,0.0660275269037667,0.0558471114619823,0.3491426254619719,0.415440323172313,9.134120781371808e-05,1.0,0.6233077096279321,0.3574483939061821,0.2183598235309681,0.9509297651032328,0.0,0.4156848913612164,0.0164041594080565,0.2437031286781474,0.8565220769105564,0.0273101298413936,0.0399324258785912,0.168784788730949,0.0123601527643702,0.0223364382171169,0.2040017885059046,0.4879539416594503,0.1561234056455274,O=C(/C=C/c1ccccn1)OCCN1CCN(c2ccc(Cl)cc2)CC1,1,2.891,O=C(C=Cc1ccccn1)OCCN1CCN(c2ccc(Cl)cc2)CC1
9066,0.5740454232730345,0.7337094095164276,0.0012826857222035,0.2893601458478323,0.3167173353214708,0.0,0.0056813532318912,0.0238470302253237,0.3524415397288258,0.2107576079181526,0.0690047390082826,1.0,0.416060281409977,0.3621216547464323,0.077880862143254,0.9742006239864012,0.0,0.5365550016064289,0.001163772202367,0.0528631719455289,0.7123317154125728,0.0,0.0068668679161204,0.0129087470659252,0.0072535438822354,0.0,0.0175027459264602,0.5355850073808388,0.1436178197155545,CCN(C(C)C)C(C)C,1,2.5889762380000003,CCN(C(C)C)C(C)C
2164,0.5958543768951585,0.7624307511144273,0.02182149290366,0.327924203238013,0.4688468630567324,0.0244962839219488,0.0112233782996407,0.021466218915537,0.3418401989801749,0.4110552210218716,9.134120781371808e-05,1.0,0.596463602876319,0.3571314427579382,0.2699530096634654,0.9495129126875445,0.0,0.51829089322232,0.0197984949982938,0.024338748829441,0.8546131105404178,0.0473251264534499,0.0261510471323661,0.2068982669287975,0.0737783374074686,0.0249790240301919,0.0348062655760862,0.4880126200878716,0.1355674912106717,O=Cc1c(-c2ccccc2)nn(-c2ccccc2)c1O,2,2.524993868,O=Cc1c(-c2ccccc2)nn(-c2ccccc2)c1O
3657,0.4399110241002264,0.5067453982125402,0.00365407074566,0.310917507194878,0.2654883583347613,0.011719501361781,0.0059165762644335,0.0134201716986649,0.3524258177424204,0.2321776458427417,0.0394734512273189,1.0,0.4346989114008482,0.3619094405102032,0.0815295998548638,0.9728197335032156,0.0,0.4925228512396143,0.0033153140209407,0.0578070073658518,0.853238837508027,0.0,0.0063411465897065,,,0.0,0.0347525360566205,0.4882404670195245,0.0,CCCCOCC,2,1.737511541,CCCCOCC
12015,0.4403945058972165,0.937864237727181,0.00730814149132,0.0199832057228102,0.4346556719781904,0.0223844605761725,0.1429331013654696,0.0129703562241715,0.351464815494155,0.3838374491252066,0.0205244918101572,0.893110800754268,0.7778568484809864,0.3574549057246295,0.2770686576110308,0.8266033284232052,0.0064435405345243,0.4283968365445829,0.0216806451033566,0.0534957418607515,0.8537796718223065,0.0181055276248427,0.0438897463477576,0.0789242045315802,0.0479013483916122,0.0045344860777466,0.2040193968935716,0.4882730601969237,0.0,CCOP(=S)(CC)Oc1cc(Cl)c(Cl)cc1Cl,0,4.0959074630000005,CCOP(=S)(CC)Oc1cc(Cl)c(Cl)cc1Cl
9776,0.5750834586768174,0.9413753377713888,0.0627803400700726,0.0320240697163507,0.542156248585505,0.0641810172885227,0.1359581040421505,0.0363624976383703,0.3449565405410223,0.4574611238627522,0.0145387629168595,1.0,0.7690607265196272,0.3572144617198866,0.3120313214578631,0.8461020169336552,0.0200862138970232,0.5090414761467134,0.0629801907293331,0.0,0.8553424307956756,0.0643425048144953,0.0759912946510436,0.2866708738201319,0.179062683877165,0.021127989313199,0.1745610812462526,0.4878236837962265,0.175827692313575,O=S(=O)(O)c1ccc2c(c1)Nc1cc3nc4ccc(S(=O)(=O)O)cc4nc3cc1N2,3,1.923547041,O=S(=O)(O)c1ccc2c(c1)Nc1cc3nc4ccc(S(=O)(=O)O)cc4nc3cc1N2
4399,0.5763826443079132,0.7665027530519933,0.0206575743779568,0.2837006283206087,0.4577043876254828,0.0348811838232726,0.0084758388623906,0.0173924676856315,0.3489020200462425,0.5148855857632474,0.0673376712917858,1.0,0.5901803490195661,0.3593871592362386,0.1628114036828321,0.9604711592392028,0.0059250464290919,0.4153037222862171,0.0187424794813311,0.0280895348853616,0.8565939827530665,0.0282886979555156,0.0328989127620899,0.1215100229084004,0.0668855020008918,0.0134469590584442,0.034844033661801,0.4879125631175343,0.1440762810687142,CCCOC(=O)c1c[n+](C)c2n(c1=O)C(C)CCC2,2,2.166833115,CCCOC(=O)c1c[n+](C)c2n(c1=O)C(C)CCC2
1986,0.573601328686961,0.7403996634813066,0.0084166353253231,0.2933500917229027,0.4471913150596595,0.011719501361781,0.066106534047901,0.0061318667545871,0.3526360881928838,0.3655335118030411,9.134120781371808e-05,1.0,0.6753487373419349,0.3574303472395623,0.3059030195140201,0.9507593460648596,0.0,0.4144173782461828,0.0076363571056554,0.0439456013476431,0.8539592404564117,0.0269472813222968,0.0308780317173316,0.1829534192542083,0.0447012572688559,0.0112819549522427,0.2040193660263021,0.4882402693614254,0.0685206791953856,ClCNc1cc(Cl)ccc1Oc1ccc(Cl)cc1,2,2.61991508,ClCNc1cc(Cl)ccc1Oc1ccc(Cl)cc1
11830,0.441019526856468,0.9379721226377928,0.0109622122369801,0.0212419931490762,0.4091723225186224,0.0335766908642588,0.1429066633826518,0.0228776928425497,0.3515578041446253,0.4313200858446223,0.0343296159516304,0.8662620879508717,0.8377132822706577,0.3637467137484264,0.2634788170001281,0.8269888562583055,0.0159551100393155,0.540991016145713,0.0249959591242973,0.0,0.8540109076711254,0.0,0.0550586222107138,0.0064543735329626,,0.0,0.2040351714506522,0.488269750438457,0.0,CCOP(=S)(OCC)OC(Cl)C(Cl)(Cl)Cl,0,5.225314452,CCOP(=S)(OCC)OC(Cl)C(Cl)(Cl)Cl
3397,0.4415748429243131,0.7583027625139789,0.0135157069617371,0.3234333472678876,0.430081157108343,0.0237243870493498,0.0118372718474289,0.011754967018168,0.3489040813324734,0.3786966779165489,9.134120781371808e-05,1.0,0.499055807033069,0.3566068376600977,0.3085232954996428,0.946824647628042,0.0,0.5302890605503995,0.0122627107990158,0.0973549953177641,0.8558240749831689,0.03264006364657,0.011958320207527,0.2233906096462571,0.1323839235092896,0.0154928274323009,0.0348147527623791,0.4879715014725837,0.0,O=C1c2ccccc2C(=O)c2ccccc21,2,1.716345548,O=C1c2ccccc2C(=O)c2ccccc21
2913,0.4423242117089894,0.7069594929156343,0.0177200657178487,0.3215030173708459,0.3649795391234136,0.047020697610018,0.0041287448848026,0.0394908475370164,0.34733604903543,0.3920563533384976,0.0205244918101572,1.0,0.5372881108321136,0.3635590336739979,0.1227423945211071,0.980142876993028,0.0,0.4128801835195191,0.01607729746233,0.0591931720508128,0.8565485800839706,0.0,0.0250480560663536,0.0150723717523906,,0.0,0.0348437217627202,0.4879295166064022,0.0,CCOCCOCCOC(C)=O,3,1.245992053,CCOCCOCCOC(C)=O
11059,0.5740471210633589,0.7287747335181086,0.0116946099487321,0.2906398023224382,0.5211533649034809,0.0235816948864559,0.0660648366981043,0.037895662698422,0.3491018975141748,0.3981886544605568,0.1050527135947942,1.0,0.543530715716255,0.3572285466032546,0.1545642847112409,0.9499923356072724,0.0,0.4106199216010501,0.0106104416228156,0.1335915457694328,0.856519375333751,0.0094099417609976,0.0312294084918238,0.1519271946811972,0.0140064392381388,0.0060459814369954,0.2040105824648441,0.4879540679348325,0.0490223088260609,CCCCCCCCCCCOC(=O)Cc1ccc(N(CCCl)CCCl)cc1,1,3.934962797,CCCCCCCCCCCOC(=O)Cc1ccc(N(CCCl)CCCl)cc1
12897,0.5741374288193233,0.7084277362016795,0.0160494071537441,0.300064022643879,0.489879077934525,0.0244962839219488,0.0089556773805139,0.0365685932919509,0.3473146685264232,0.4124328766329641,0.1429506324291177,1.0,0.464955099460845,0.3591371995705869,0.1080992111706058,0.9592940044307956,0.0059250464290919,0.548861234808588,0.014561520087642,0.0,0.8556545704605363,0.0,0.0181327289434115,0.0271461698236554,,0.0,0.0348386122566233,0.487952762063503,0.0542191626750797,CCCCCCCC/C=C\CCCCCCCCN(C)CC(=O)O,2,1.831951637,CCCCCCCCC=CCCCCCCCCN(C)CC(=O)O
7153,0.5732572595769077,0.7084151809623104,0.0207129990696569,0.2866420325603592,0.3145002426748513,0.0235816948864559,0.0063926866806292,0.0123925489593366,0.3473198069854737,0.4629738477960189,0.0484803835295788,1.0,0.5755260367951167,0.3614826142180062,0.1126143759605741,0.9706990670091274,0.006048062309157,0.4298630912000968,0.0187927659345198,0.0,0.8565494307358471,0.0,0.017567571273274,0.0233287394257254,0.0072535438822354,0.0,0.0348394141617767,0.4879539421169745,0.1171273160447924,CCCC(C)OC(N)=O,1,2.493568977,CCCC(C)OC(N)=O
2641,0.5743307598788776,0.7404740461226569,0.0140857895049387,0.3115791097397522,0.5200934036663972,0.0118621935246749,0.0114828266927597,0.044067282195707,0.3491607128591629,0.3427990884176892,0.0285147803335563,1.0,0.5310159610983187,0.356892423086264,0.1949737082308121,0.9483489349287008,0.0,0.4758539988289865,0.0127799428889567,0.2210099989605484,0.8556429547425838,0.0417202326625536,0.0275122507670915,0.2216527901845697,0.0326556656115788,0.0299017672387887,0.034805169438382,0.4880206477163261,0.1507656951966621,O=C1CCc2cc(/C=C/CCN3CCN(c4ccccc4)CC3)ccc2N1,2,2.859,O=C1CCc2cc(C=CCCN3CCN(c4ccccc4)CC3)ccc2N1
6483,0.5740572251977183,0.7572477297095248,0.0116946099487321,0.29218839947627,0.4726805706123385,0.0235816948864559,0.0660246310734106,0.0254609426544557,0.3490170879523356,0.3658264992428932,0.0686389859456524,1.0,0.5585511144891002,0.3570219880972198,0.1604571200348557,0.9489927729642152,0.0,0.5113899817711629,0.0106104416228156,0.0289035036829259,0.8556633470719016,0.011912857576339,0.0255423056213716,0.1696135549679973,0.0479013483916122,0.0052359735152472,0.2040017855466229,0.4880101190586213,0.0662951816469785,CCCCOCN(C(=O)CCl)c1c(CC)cccc1CC,2,2.22210832,CCCCOCN(C(=O)CCl)c1c(CC)cccc1CC
2257,0.5741218346756056,0.7425027336157717,0.0343276786951443,0.118013514407783,0.4272491740703292,0.0482206709712987,0.1356450031561584,0.0521266178047195,0.3472443284158042,0.4246922026576667,0.0368708219195856,1.0,0.7384078887198137,0.3616176623737508,0.2139397542888888,0.8494103147008433,0.0179191347536206,0.5197092408601622,0.0402327544404733,0.0532568719594996,0.856003137414749,0.0402688385861664,0.0437440706176,0.0962308257622312,0.0562755487149115,0.0486810216400186,0.1745016954456394,0.4879009374526234,0.1642946142032256,O=C1CC[C@@H](C(=O)N2CSC[C@H]2C(=O)O)N1,3,1.484783701,O=C1CCC(C(=O)N2CSCC2C(=O)O)N1
8232,0.5740451303890779,0.761277238009004,0.0049367564678635,0.2943428873995241,0.5325079536159542,0.011719501361781,0.0660280496742848,0.0315426080321279,0.352465869471077,0.3458991417910603,0.0205244918101572,1.0,0.517234498940733,0.3564834470631494,0.2120025468465194,0.9462235548486164,0.0,0.3814006167547195,0.0044790862233077,0.05301269798274,0.8535999473154806,0.0197704806794818,0.0197568146034612,0.3570177052589697,0.0947899944149648,0.0200085774776548,0.2040017895438713,0.4882402147249952,0.0454873352793055,CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1,3,1.848825027,CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1
5689,0.5735987084919885,0.9401953649347412,0.0391021199944575,0.0318500258734913,0.4278522864798237,0.0623518392175369,0.1359689246231052,0.0563187414370134,0.3449387317237709,0.4282960843305031,0.0190403006249754,1.0,0.6916533081270212,0.3626576543525925,0.1507247213182703,0.8459384873293888,0.0200862138970232,0.5378011773882722,0.0414970995492178,0.0,0.855889877163251,0.0,0.0557872105719568,,,0.0,0.1745608382376737,0.4878245510881255,0.0733122775869113,CS(=O)(=O)OCCCNCCCOS(C)(=O)=O,1,3.4280372530000003,CS(=O)(=O)OCCCNCCCOS(C)(=O)=O
8482,0.5882323528754674,0.7523040447996352,0.0160810784061442,0.3206106801502823,0.4707809896654287,0.0237243870493498,0.011390943471124,0.022132404131198,0.3489061293971565,0.3869344694415619,0.0194060536876056,1.0,0.596463602876319,0.3570604617369435,0.2699530096634654,0.9491366734301492,0.0,0.5155951900510488,0.0145902552037499,0.048677497658882,0.8558365118547634,0.0483188032708365,0.0271044888321769,0.2420677950656692,0.0887901075809749,0.0197872409254405,0.0348148973661156,0.487970785460444,0.142125683515973,O=C1c2ccccc2CN2C(=O)c3ccccc3CN12,3,1.4220708709999998,O=C1c2ccccc2CN2C(=O)c3ccccc3CN12
13187,0.4394237491879715,0.7349187868899048,0.008008867950672,0.2645150587196609,0.3574748821040365,0.0126340903972739,0.0095508444074041,0.0113950958760366,0.3473416687835302,0.2660438730852151,0.0579548632381597,1.0,0.4381044047802315,0.3585512155219398,0.1178610781917557,0.9564189540183808,0.0,0.6228050834189895,0.0072663924857671,0.0258894014028364,0.7113029004139677,0.0154168328399009,0.0058443539862413,0.0881771096099518,0.0456588129002588,0.0148095695149779,0.0347353352961255,0.488312273002951,0.0,C=C(C)[C@@H]1CC[C@@H](C)C[C@H]1O,2,2.216,C=C(C)C1CCC(C)CC1O
2730,0.5744053405505534,0.703696788616855,0.0062194421900671,0.3198685835143458,0.3493314881578838,0.011719501361781,0.0037004736983821,0.0650561999791994,0.3524210626381334,0.2594470937189165,9.134120781371808e-05,1.0,0.5171658429797276,0.3639535796294968,0.0858629205082841,0.982760176603432,0.0,0.4962930289858859,0.0056428584256748,0.0572634389105794,0.8532393203891051,0.0,0.0197299210463198,,,0.0,0.034752548875576,0.4882403455692521,0.2256146076040627,CN(C)CCOCCN(C)C,2,2.386601955,CN(C)CCOCCN(C)C
7587,0.5741215085678475,0.7365234173324819,0.0379817494408044,0.1138819065824555,0.5492198931563474,0.0599401723330797,0.1358817788078964,0.0661594529609981,0.3472089843401739,0.4237725155504171,0.0548341365412785,1.0,0.6504839470408114,0.357246640439911,0.2119671865491971,0.8450030051758844,0.0238441811827125,0.4114392610970708,0.0536915644474775,0.0751353907688588,0.8566578939504181,0.0201585603439455,0.0573778774571391,0.3027550392223901,0.1046893318151601,0.0217908675353076,0.1745176109637089,0.4878636102589597,0.0838529365325612,CCOC(=O)[C@H](CCc1ccccc1)NC1CS[C@H](c2cccs2)CN(CC(=O)O)C1=O,2,1.979202258,CCOC(=O)C(CCc1ccccc1)NC1CSC(c2cccs2)CN(CC(=O)O)C1=O
4412,0.5759789300500462,0.7395505333096434,0.0208792731447574,0.1180085513225958,0.4098824822822157,0.0,0.1358712467937306,0.0348629762075858,0.3490290811786611,0.3224554409210697,0.0187967514220974,1.0,0.6417290186448985,0.3603924784844675,0.1830860872214638,0.845327645057678,0.0,0.5626265973154443,0.0395574792119394,0.1347077983773881,0.71522965615226,0.0125062767852494,0.038297289872239,0.0522523665582967,0.0125204055490876,0.0119920762480387,0.1745172380720611,0.5352185363186639,0.3250185725453418,CNC(=S)NCCSCc1nc[nH]c1C,2,2.214021847,CNC(=S)NCCSCc1nc[nH]c1C
1851,0.5740793639311057,0.9379909553021984,0.0183416140462004,0.2565984832616126,0.5482511665971025,0.0118621935246749,0.0126401949691649,0.0308352895099682,0.3472421932325045,0.3575591262618744,0.088330040955405,1.0,0.4788552721670032,0.3558360225371899,0.1633279923009763,0.9431468506811032,0.0053748415262029,0.5467622324209654,0.0166412241159461,0.0858951583658691,0.8556458511188785,0.0208601163312768,0.0187726087553615,0.3220733538144403,0.0646051810071904,0.0112819549522427,0.0348052091335301,0.4880205354501247,0.076803300928143,CC(C)=CCN(CC=C(C)C)CCC(CC=C(C)C)(C(N)=O)c1cccc2ccccc12,1,3.18435228,CC(C)=CCN(CC=C(C)C)CCC(CC=C(C)C)(C(N)=O)c1cccc2ccccc12
11371,0.5747717826830192,0.7373790159471948,0.0063857162651675,0.2289953800381579,0.4570702599305724,0.0,0.2091795512239437,0.0309188188853724,0.3529456798012132,0.3147357879956536,0.0182982050323845,1.0,0.540537346963825,0.3571836491476802,0.2082202378217149,0.9494479798455192,0.0,0.529301850629324,0.0057937177852409,0.0974756999477473,0.7151879625340457,0.0167359490870049,0.0192487078201325,0.1947193256920031,0.0391923478606474,0.011453671630525,0.5908965430743622,0.5354074917040945,0.1326841854417293,CN(C)CCC(c1ccc(Br)cc1)c1ccccn1,1,3.001698344,CN(C)CCC(c1ccc(Br)cc1)c1ccccn1
12870,0.4427951865673758,0.9374226356431304,0.0264296601278726,0.0312707948364837,0.3560832140225183,0.0467002825827683,0.1357455561669232,0.0099559285874069,0.3495180346055683,0.5760212664838966,9.134120781371808e-05,0.7993103691677842,0.6905478955949137,0.3574632362707924,0.2405507491776243,0.8696089688054917,0.007764696462892,0.4698014197628844,0.0275030980047053,0.0,0.8543022265727126,0.0063445084526332,0.0303248889350798,0.0392661070671372,,0.0069812980203296,0.165084624942406,0.4881069597762748,0.0,O=P(O)(O)Oc1ccccc1,2,1.880943332,O=P(O)(O)Oc1ccccc1
11700,0.5746748601951184,0.9351973240928488,0.0,0.2591293835412899,0.4833771427796054,0.011091493833384,0.0073294970180313,0.0320751692839764,0.3524254231372978,0.3591395414274901,0.1721161671474512,1.0,0.3866440235124498,0.3610562862227565,0.0847721957588857,0.9686889658402924,0.0,0.5186649167192303,0.0,0.0,0.5709098034564756,0.0,0.0073320598374367,,,0.0,0.0175631974428389,0.5354331443597341,0.0600053964647413,CCCCCCCCCC[N+](C)(C)CCCCCCCCCC,1,3.061506997,CCCCCCCCCC[N+](C)(C)CCCCCCCCCC
7858,0.4414123294808418,0.7124822543174013,0.0104119242265286,0.3201070512783509,0.3721286813703682,0.0235816948864559,0.0109147100121747,0.0130959591914805,0.3418383466358144,0.3590148813950048,0.0197823962175663,1.0,0.5163339811206057,0.3572580967597346,0.1900615128184775,0.9500456050981926,0.0,0.3797676705896697,0.0094466694204486,0.024338748829441,0.8546378925674194,0.0103605389184842,0.0123882822198225,0.092663431412016,0.0048356959214902,0.0060459814369954,0.0348066781097504,0.4880104785149947,0.0,CCCOc1ccc(C=O)cc1,2,1.995,CCCOc1ccc(C=O)cc1
12200,0.5749428786616975,0.9400035410609596,0.0504443872602387,0.0319667380208698,0.5622316698056098,0.0699927798360831,0.1359164823188767,0.0593948728011944,0.345648492393892,0.4317500771828676,0.1434997288016574,1.0,0.5581049922129694,0.3588590588887586,0.1419520009122687,0.8462603854200966,0.0157533065572569,0.5499108191131248,0.0487778595930388,0.0280895348853616,0.8550259564038336,0.0852914230216623,0.0479507710958911,0.3432128853405063,0.1444461053961497,0.0837550211866901,0.1745516980303936,0.487920505545436,0.0363193520941384,CC(CC/C(O)=N/CCS(=O)(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,3,1.823660253,CC(CCC(O)=NCCS(=O)(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C
11264,0.5739955038497688,0.9414808930849632,0.0386151744888061,0.0309438018549629,0.4472538601320701,0.0416530451411508,0.1359582016500907,0.0295128954968094,0.3454569935504182,0.4171260106736782,0.0262640114794983,1.0,0.7486505402277234,0.3574488977793669,0.2195498030597667,0.8462762057282555,0.0198979487868088,0.5195566448121016,0.0410552971390599,0.0286317194552897,0.8553313613639852,0.0242446965330293,0.0502709869698952,0.0850922749977748,0.0048356959214902,0.0358496651746949,0.1745598354691083,0.4878883157064724,0.1358912225679156,NS(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1,3,1.587884499,NS(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1
8164,0.5815764308456457,0.9378652092969166,0.0347987885745956,0.0307405788961392,0.4542294853193297,0.0570518982362036,0.1357305020747723,0.0183970731864513,0.3472831195954188,0.5704102437323395,0.0205244918101572,0.829461889011975,0.7691999420920387,0.357436410122308,0.22882705224621,0.8698215761132412,0.0126515040798492,0.4693267977189004,0.035096352436199,0.0530777646239325,0.995201556811126,0.01366484520812,0.0569310984907514,0.0755413421975971,0.0239506741958061,0.0052359735152472,0.2040017877598632,0.4852841529905035,0.0662742083565095,CCOP(=O)(OCC)Oc1ccc([N+](=O)[O-])c(Cl)c1,0,4.79188986,CCOP(=O)(OCC)Oc1ccc([N+](=O)[O-])c(Cl)c1
7547,0.5741371301471101,0.9379398142660732,0.0116946099487321,0.2516728667635354,0.4672507363110797,0.0235816948864559,0.0110422343864685,0.031406481140839,0.3490160659133057,0.390636284945338,0.0572127676455688,1.0,0.5156811482653716,0.3571981692069741,0.1561433050242082,0.9498014623335016,0.0055595223406923,0.4187387100834725,0.0106104416228156,0.1393319100841391,0.8566103034758215,0.01998335170217,0.0195424947957969,0.1393741737713655,0.016606469981961,0.0169158592662294,0.0348393385829896,0.4879541999200856,0.0663278727297291,CCC(=O)OC1(c2ccccc2)CCN(C)CC1CC,1,3.196913271,CCC(=O)OC1(c2ccccc2)CCN(C)CC1CC
12033,0.5747170897131177,0.7607874760974288,0.0062511134424671,0.3010758674684384,0.3940710157801933,0.0,0.0117080086567299,0.0051008047451051,0.6253964960720746,0.3360686913268912,0.0379892600421372,1.0,0.4659131556591614,0.3566241357496519,0.2041559693382258,0.9470253336076844,0.0,0.5609038540265447,0.0056715935417826,0.0726071999280606,0.6126197440214695,0.0533550132502759,0.0069242260846083,0.169885173125072,0.0615483608011545,0.0371224975074181,0.0175684177455047,0.5354240662682528,0.1002582298153784,c1ccc2c3c([nH]c2c1)CCCC3,2,1.810366954,c1ccc2c3c([nH]c2c1)CCCC3
6164,0.4426016599685238,0.7500899527619562,0.0208238484530572,0.3036409679278138,0.4954176554646593,0.0471633897729119,0.0111613774265812,0.0254887345313112,0.3488873103858629,0.4365615887713713,0.0963203294788042,1.0,0.4987841141506657,0.3570628341722841,0.153148662592269,0.9490914831669348,0.0118500928581839,0.4137637069108055,0.0188933388408972,0.0,0.8568410187008688,0.0084593446035109,0.0251001314164507,0.1756746031111061,0.0575264994862477,0.0060459814369954,0.0348578136228433,0.487863523856366,0.0,CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC,3,1.524295564,CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC
6150,0.6024087861474003,0.7646245714560371,0.0485757833686335,0.2964634748875343,0.5627445752533249,0.0244962839219488,0.0660686513527342,0.0212726258425258,0.3488261970729225,0.4446168097239006,9.134120781371808e-05,1.0,0.7007433476822402,0.3558916653839442,0.3135491357428756,0.9434215753926576,0.0058633814946676,0.5367348897639593,0.0440724843303819,0.0704171566159339,0.8558383615673721,0.0769175881529251,0.0635397532988838,0.3776014991379193,0.2497491708314958,0.0310756631608547,0.2040105892484306,0.4879696005678661,0.188041153330121,O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1cc2ccccc2c(N=Nc2cc(Cl)ccc2Cl)c1O,2,2.2527586530000003,O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1cc2ccccc2c(N=Nc2cc(Cl)ccc2Cl)c1O
10346,0.5742288971370078,0.9417881532880004,0.0682594667352877,0.0320240709504434,0.6327143614036005,0.0962715259327841,0.1360001470602682,0.0526297634512605,0.3449565404411345,0.4573171771663939,0.0615103368535179,1.0,0.655673871411251,0.3567625575235813,0.2466060114240048,0.8461016437311529,0.0301293208455348,0.1363686964861348,0.0709613692282824,0.164288744619897,0.994896801949916,0.0424979114162727,0.0865692720002782,0.6195448306287952,0.1481929478839364,0.0302299071849775,0.1745704944532536,0.4878236837962167,0.0542474227052985,CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc([C+](c2ccc(N(CC)Cc3cccc(S(=O)(=O)O)c3)cc2)c2ccccc2S(=O)(=O)[O-])cc1,2,2.573394415,CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc([C+](c2ccc(N(CC)Cc3cccc(S(=O)(=O)O)c3)cc2)c2ccccc2S(=O)(=O)[O-])cc1
58,0.5775879379562976,0.7252592003291732,0.0248342207882182,0.1191900249984529,0.4346577361682239,0.0,0.1356641933231973,0.034224729736283,0.3524240136775867,0.3691844198312297,0.0574816727289642,1.0,0.5898482975195597,0.3608820253722415,0.1495741882187808,0.8490502980251958,0.0,0.557147413121686,0.0316194033871517,0.0550633054280542,0.722697381391384,0.0126890169052664,0.0399231596874617,0.0152817905112269,0.0541065839745919,0.0024334605870882,0.17450260800047,0.5350170916809419,0.3722362482789098,CCNc1nc(NC(C)C(C)C)nc(SC)n1,2,1.930084334,CCNc1nc(NC(C)C(C)C)nc(SC)n1
4812,0.5741032431163948,0.740833155952501,0.0128031037827352,0.2739965518934611,0.5266140683731492,0.0118621935246749,0.011387028979322,0.0307100056918795,0.3491748394793291,0.336535772140441,0.0760700554077758,1.0,0.4956571451065595,0.3570284992445218,0.1770397055321853,0.9489922173136236,0.0,0.5275661202778936,0.0116161706865896,0.1345726560247512,0.855642944925497,0.0337981744066986,0.0201621581457597,0.3116440255953912,0.0527103054816989,0.0262668627857545,0.0348050871827319,0.4880209772742516,0.0956607769583269,O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)NCCCC2,1,3.052069265,O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)NCCCC2
1163,0.4415755232431106,0.9381527782279012,0.0135157069617371,0.2417867919560894,0.4957715772222707,0.0237243870493498,0.0109173527843916,0.011754967018168,0.3472708118968055,0.3235412945584721,0.0875879453628142,1.0,0.4618816805743482,0.3574907560183785,0.1674861216809923,0.9512093970168845,0.0,0.5194920841627537,0.0122627107990158,0.0539789362881981,0.8558135950287679,0.0870451651340681,0.0115747202760428,0.2728111819771429,0.094244677014991,0.0748762156564177,0.0348147875275388,0.4879714954138286,0.0,CC(=O)C1CCC2C3C=CC4=CC(=O)CCC4(C)C3CCC12C,2,1.832026867,CC(=O)C1CCC2C3C=CC4=CC(=O)CCC4(C)C3CCC12C
11678,0.4422696841069102,0.7121125115035843,0.0104119242265286,0.3247314589783944,0.3854266784871062,0.0235816948864559,0.0109438074631874,0.0127756549743119,0.3417754438176075,0.3982262884862558,0.0095658209163945,1.0,0.5147413736943673,0.3572493983331295,0.2052037145805222,0.9500567523408546,0.0,0.415239261079773,0.0094466694204486,0.0,0.8565179467573981,0.0063445084526332,0.0123414547206374,0.0869006724688789,0.0072535438822354,0.0069812980203296,0.0348392740708604,0.4879543546544124,0.0,C=CCOC(=O)Cc1ccccc1,2,2.4331295180000003,C=CCOC(=O)Cc1ccccc1
806,0.574959711283898,0.7078260321199333,0.0220629862032106,0.3354009581126592,0.3138858754230306,0.0354438884111308,0.0039508847048858,0.025537771182923,0.3413617432239814,0.4304417343068449,0.0103079165089854,1.0,0.6815547856828108,0.3637254708175033,0.1907752971465989,0.9812838766459664,0.0059250464290919,0.4119055718255149,0.020017600258616,0.0,0.8565808087498057,0.0,0.0241271113357856,0.0213118718430335,,0.0,0.034843899369033,0.4879120721108341,0.1330759888138256,CCOC(=O)CN=C=O,2,2.057898256,CCOC(=O)CN=C=O
8698,0.4399693416790566,0.712449144030403,0.011662938696332,0.3312479024450102,0.4137412801008328,0.0243535917590549,0.0110402853311941,0.0052246875684245,0.354819154187776,0.358308164790631,0.0098403691026644,1.0,0.508849092735647,0.3572749430656483,0.2321231843797125,0.9501794299518784,0.0,0.3850524297082383,0.0105817065067078,0.0,0.853599513092037,0.0188507852378826,0.0126318468659356,0.1351446875481033,0.011514283189158,0.0130272794573251,0.0347567994516082,0.4882141854527053,0.0,Oc1ccc(OCc2ccccc2)cc1,2,1.796394352,Oc1ccc(OCc2ccccc2)cc1
10248,0.5747422658725927,0.9349735834048336,0.0338921989746432,0.2695892863631262,0.433883472783087,0.0379022711918217,0.0096242147228035,0.0328023542180513,0.3524394646133718,0.3670101725297207,0.0576701923631538,1.0,0.5954433694456781,0.3583929089099875,0.1491183019673373,0.9558351946732884,0.0060587090966886,0.5421010448095152,0.0307501661248899,0.0528631719455289,0.7168060034205396,0.01366484520812,0.0307064531367922,0.0985631253538551,0.0426752498792811,0.0040557676451471,0.0347538659494578,0.4882607848862685,0.1462117107576938,CC(C)(C)NCC(O)c1ccc(O)c(CO)n1,2,1.933601161,CC(C)(C)NCC(O)c1ccc(O)c(CO)n1
8909,0.4394216216181388,0.7033420263260498,0.008008867950672,0.2707428929913854,0.204328640270571,0.0126340903972739,0.0660252920105789,0.0173391033952222,0.3521601520351288,0.2694898584301707,0.018242276453929,1.0,0.6044361641641572,0.3624820892081129,0.1382117463026167,0.97510157330658,0.0,0.6996562629603071,0.0072663924857671,0.0,0.7110141296126754,0.0,0.0110347399689586,0.0129087470659252,,0.0,0.2040017798330988,0.488312324313678,0.0,CC(Cl)CO,1,2.655473906,CC(Cl)CO
6595,0.5756588163633569,0.749874959955406,0.0145925295433401,0.2980278576915577,0.4871846251214977,0.011719501361781,0.0660274538150007,0.0373789469763765,0.3548184215269957,0.3767765023437333,9.134120781371808e-05,1.0,0.6273839565223714,0.3572442580733994,0.2457306970895765,0.9498948394591604,0.0,0.4158157852797854,0.0132397047466819,0.1364996784949804,0.8539617671763221,0.03202543512035,0.0340060335328433,0.2580085685103334,0.0940485987990575,0.0234492578876841,0.2040017869118695,0.4882401466735426,0.1808569339497732,Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2,1,3.001091994,Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2
1463,0.5760518370596321,0.7434132417543304,0.0257170569488707,0.1179901956220243,0.5430339255271366,0.0474125956648115,0.1356452449712222,0.0420089776901313,0.3489078955945565,0.3724353952329171,0.0863783023639023,1.0,0.6094485379608936,0.3574603375348861,0.190492197037558,0.8493934053299107,0.0058740282821991,0.3856463042005834,0.0324203947486575,0.0781518704445448,0.8558950782212073,0.0330941190815086,0.0445626940501786,0.3100965005798747,0.1214978350443791,0.0535913438497363,0.2040017927405958,0.4877207247787856,0.0410397170448524,CCCC(=NOCC(C)Oc1ccc(Cl)cc1)C1C(=O)CC(C2CCCSC2)CC1=O,3,1.793364726,CCCC(=NOCC(C)Oc1ccc(Cl)cc1)C1C(=O)CC(C2CCCSC2)CC1=O
3289,0.442271248101622,0.9365733693625988,0.0227755893822126,0.2511449382255303,0.3877337713464073,0.0371303743192227,0.0080484506414912,0.0220830996104075,0.3473397065726836,0.4030790926348803,0.0754196314701397,1.0,0.5096957938193044,0.3600445491210631,0.1290042476489428,0.9635938934951652,0.0173585970519835,0.5813349652233992,0.0206641403710421,0.0,0.8556556206341674,0.0122566491390155,0.0171564307505427,0.0558476524115642,0.0145070877644708,0.0192381951286237,0.0348401172632342,0.4879409385796946,0.0,CCC(C(=O)O)C1(O)CCCCC1,2,1.587051575,CCC(C(=O)O)C1(O)CCCCC1
7370,0.4429232946850368,0.958890269910038,0.0355905698845978,0.237453647171979,0.5281860918431063,0.0716596736948607,0.0104279721234692,0.03465156876649,0.3468363843617503,0.4195469588988331,0.1048597143747431,1.0,0.5357348881478681,0.3579938872053806,0.1834415996734436,0.9536452758707448,0.0283439790657716,0.4149611968269882,0.0322910867261722,0.0805600482981736,0.8570301964214978,0.0706259862800821,0.0362645963855081,0.1840137908905422,0.0442842161190034,0.0475413723825206,0.0348759247107015,0.4878635345516238,0.0,CC(=O)OC12CCC(C)=CCC13CCC2C(C)(C=CC=C(C)C(=O)O)OC3=O,1,3.2489021910000004,CC(=O)OC12CCC(C)=CCC13CCC2C(C)(C=CC=C(C)C(=O)O)OC3=O
3439,0.0976563320292607,0.4710115853319995,0.0,0.119445813258607,0.0971598494714073,0.0,0.1356830296973015,0.0127103023831493,0.3489240652223701,0.1473286766051818,9.134120781371808e-05,1.0,0.4771253656527126,0.3674264313685101,0.1150311753137374,0.8487090803230065,0.0,0.6770763752839698,0.0090874804691007,0.0,0.1509238402726051,0.0,0.0056720878054444,,,0.0,0.1745035110385285,0.8018818995880554,0.0,CSC,1,2.140137768,CSC
5246,0.442967655732035,0.9590642132678348,0.080389556404521,0.2335226043776982,0.648055253874124,0.1697032454407856,0.0103391403752896,0.1363603195097866,0.3490485628116034,0.4192397076968149,0.2905790280081791,1.0,0.5354722450309853,0.3584146237571927,0.1536431662910423,0.9557097207432164,0.090251624567316,0.419336266162196,0.0729369084606957,0.1345389845863717,0.8566899122557149,0.1627016176467028,0.0888160631777941,0.4673613999440872,0.3720671752764433,0.1093090759167348,0.0348987399450935,0.487891836931583,0.0,C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)C(CCC6C5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O,0,4.441,CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CC(O)C5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)CC(O)C1O
1852,0.5747420246628876,0.7635424495737797,0.01821097013005,0.2884335418209274,0.3914731434102246,0.0109284999221816,0.0661328917380014,0.0051008047451051,0.3490307387940676,0.5037564109476648,9.134120781371808e-05,1.0,0.7844829475957368,0.357382419717715,0.4387599015794903,0.9502870959607072,0.0057133850297982,0.4269539411076586,0.0165226917620013,0.0265388823119662,0.8580256799929098,0.0430793601177862,0.0368459796223844,0.042623743686067,0.1100425340609896,0.0121773833141377,0.2040193988627123,0.4877817817516761,0.0970914885290446,O=c1[nH]c2c(Cl)c(Cl)c(Cl)cc2o1,2,2.377410076,O=c1[nH]c2c(Cl)c(Cl)c(Cl)cc2o1
7246,0.5749672386438405,0.7587234305577082,0.0470476454403293,0.2834516250872695,0.5588075944351809,0.0840083797663468,0.0112461283000432,0.0693293112820094,0.3472715451974227,0.3942538438697041,0.0477382879369879,1.0,0.5974079610094063,0.3571924190657824,0.1873615691000009,0.949764999152794,0.0060587090966886,0.3761199877924085,0.0426860149781792,0.0810600031700924,0.8557202254634885,0.0393917546757713,0.0570224477294952,0.3069428474512174,0.1185026861105744,0.0158541110607146,0.0348258920526439,0.4879912362963712,0.0745620151903213,COc1ccc(CCNCC(O)COc2ccc(OCC(C)=O)c3c2CCC(O)=N3)cc1OC,2,2.5740661940000003,COc1ccc(CCNCC(O)COc2ccc(OCC(C)=O)c3c2CCC(O)=N3)cc1OC
6869,0.5755492059375846,0.7280546122332344,0.0264613313802727,0.3018634241669163,0.5337533460258415,0.0697623676465452,0.0094855845001133,0.0497689618148041,0.3488821695669576,0.4887703412874393,0.0379892600421372,1.0,0.597425577273263,0.3586713685771384,0.168606353806882,0.9571741979724196,0.0,0.4686041059574475,0.0240081895080907,0.1720049094101418,0.8569608403725281,0.0250125535704988,0.0530281894697884,0.1327574804825857,0.0140462249144829,0.012091962873991,0.0348581153484491,0.4878627408188773,0.1753497037860192,CN(CCCCCCN(C)C(=O)Oc1ccc[n+](C)c1)C(=O)Oc1ccc[n+](C)c1,0,4.619637945,CN(CCCCCCN(C)C(=O)Oc1ccc[n+](C)c1)C(=O)Oc1ccc[n+](C)c1
851,0.5734013252406387,0.7059302583694724,0.0206021496862566,0.2705557774701594,0.3397515581940608,0.0,0.0077985251829162,0.0132945681030514,0.3524456017768927,0.2249935281377835,0.0379892600421372,1.0,0.4668856631917988,0.3602382706337013,0.0948385217647659,0.964705867877072,0.0,0.7073976588727979,0.0186921930281424,0.0,0.4318531274679088,0.0103605389184842,0.0114977735599453,0.0975840129367671,0.0048356959214902,0.0181379443109865,0.0174344115277647,0.5357255773907669,0.2164242375694167,NCC1CCC(CN)CC1,2,2.428764193,NCC1CCC(CN)CC1
6634,0.5815983232405644,0.7294681787015378,0.0283576476177279,0.298744115286583,0.4440547744245524,0.012180793724421,0.0660259524602442,0.04128647128215,0.3472919046584809,0.5112803535409564,0.0199652727488814,1.0,0.7062456127064249,0.3583546226555156,0.2027715703747531,0.955608713125472,0.0,0.4870805096151972,0.0257287045850469,0.1367432670585919,0.9952007190786004,0.0125062767852494,0.0438838561931765,0.0984525852254535,0.011514283189158,0.0046831970833925,0.2040017855622959,0.4852882836770174,0.2799424132554761,CCN(Cc1ccc(Cl)nc1)C(C[N+](=O)[O-])=NC,2,2.235239783,CCN(Cc1ccc(Cl)nc1)C(C[N+](=O)[O-])=NC
8617,0.5765183055168868,0.7676404884446287,0.025127179872919,0.3019385904115382,0.4820539016248998,0.0118621935246749,0.0095398511027452,0.0221368770507047,0.3489019638427323,0.4465518417406741,0.0678968903530615,1.0,0.5788928151672383,0.3584701874898073,0.1772461703309785,0.956395988109798,0.0,0.4698164439652385,0.0227977227420484,0.0806509566098299,0.8558593455859654,0.0276419261339603,0.0327468223895146,0.1442998020469265,0.0668855020008918,0.0078247811925409,0.0348151458730528,0.4879704980337789,0.1786617355453346,CCCCCCCNC(=O)c1cnc2cccc(C)n2c1=O,1,3.08118883,CCCCCCCNC(=O)c1cnc2cccc(C)n2c1=O
4719,0.5751573693473422,0.7321243386980254,0.0343435143213444,0.1140732057564641,0.4965964572726015,0.0588828911346929,0.1358732389971673,0.0510089463163893,0.348511306357728,0.5005543084057371,9.134120781371808e-05,1.0,0.6848121054380013,0.357193872655874,0.2240067711345193,0.845112061329986,0.0117884279237596,0.422634123190415,0.0413031375154899,0.0789788537168486,0.8567226925192734,0.0220989586662641,0.0513646770974765,0.1400361541269673,0.0534730385728846,0.0241884628491329,0.1745125536928055,0.4879004532260553,0.1063299335619618,COCCOCCOC(=O)C(=O)Nc1nc(-c2ccccc2)cs1,2,2.21212068,COCCOCCOC(=O)C(=O)Nc1nc(-c2ccccc2)cs1
5003,0.5749709914821339,0.7648884682528796,0.0203369029474059,0.2638514241975964,0.5090608955716299,0.0118621935246749,0.0119468483136389,0.0602916472969245,0.3491288594358859,0.3874557273267426,0.0660363566379191,1.0,0.548020996744979,0.3564209063574808,0.1700610710343886,0.9460372157020606,0.0,0.5180321941381592,0.0184515364307393,0.2394550651248204,0.8556563641162325,0.063904717208185,0.0336939906604254,0.2775169652201719,0.1531140091793007,0.0350301541738724,0.034805251653691,0.4880203154523708,0.2095154115653625,CCN(CC)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1,1,3.5320801260000003,CCN(CC)C(=O)NC1CC2c3cccc4[nH]cc(c34)CC2N(C)C1
2277,0.576071070636716,0.7490939010705397,0.0237217680476652,0.3230357715232542,0.4971849689138767,0.0355504021401366,0.0114512266609505,0.0261194861094692,0.3490220062388495,0.4002783873075901,0.0302735197050079,1.0,0.5803802721718888,0.3570143097644792,0.200290973748779,0.948872716056221,0.0,0.3851549751934924,0.0215226019647635,0.0551706017672559,0.8556931204008854,0.025602933929826,0.0315327863888994,0.213009471293402,0.0956728887406726,0.0112819549522427,0.0348112640224545,0.4877066857219762,0.0996178354356199,CNC(=O)/C(=N\OC)c1ccccc1COc1cc(C)ccc1C,3,1.814774823,CNC(=O)C(=NOC)c1ccccc1COc1cc(C)ccc1C
7918,0.5761384369047196,0.9378595095962898,0.0226686989053623,0.0145626411349826,0.4570454593318659,0.0221207302102679,0.1437324624619208,0.0231337880963476,0.3490394366377546,0.5041741346794731,0.0189796279534125,0.9115006683716284,0.8621587918851265,0.3586130796846214,0.2718543266362662,0.8231204445360555,0.0111394562161804,0.4287324332457644,0.0447046568847541,0.1117090643447354,0.8580681295949543,0.0484042062587787,0.0587375363225891,0.0752528820340474,0.0406773778846502,0.0146853455123123,0.2040017923512196,0.4877714320992412,0.1408812901569448,CCP(=S)(OC)SCn1c(=O)oc2cc(Cl)cnc21,2,2.287,CCP(=S)(OC)SCn1c(=O)oc2cc(Cl)cnc21
7022,0.5746635540262781,0.74886323896417,0.0197351491518042,0.2805503204161739,0.458045273080225,0.0354438884111308,0.0087537544130356,0.0476101186644592,0.3489164202406447,0.4468857957511973,0.0771779040629968,1.0,0.5844697256804413,0.3591765353174915,0.1553732197096557,0.9593935778562036,0.0059250464290919,0.4146350691978853,0.0179055692246906,0.0821866020079578,0.8565887112774809,0.0271207062009949,0.0329880474371966,0.130040702296868,0.0668855020008918,0.0150990320813994,0.0348439671540046,0.4879128815795592,0.1462576721059652,CCOC(=O)C1=CN(CC)C2CCCC(C)N2C1=O,2,2.552699199,CCOC(=O)C1=CN(CC)C2CCCC(C)N2C1=O
8291,0.995624480140213,0.9375571953086717,0.0104119242265286,0.0301039086838461,0.3527305773181481,0.0328702336149206,0.1358065924745226,0.0129703562241715,0.34929424939807,0.4550493798223758,0.0499645747147606,0.8253508152749346,0.616715896562027,0.3600604495524104,0.1208160186140582,0.8681412238214142,0.0076225962783748,0.5489482044774379,0.012970313033171,0.0291569930313105,0.9948873924193692,0.0,0.0244101217688545,,,0.0,0.1650849068652963,0.4132904672908797,0.0,CC(OP(C)(=O)F)C(C)(C)C,0,5.658428787,CC(OP(C)(=O)F)C(C)(C)C
9613,0.4421551054633243,0.9378633775827976,0.0140659949721886,0.024383921851903,0.3967393692931686,0.0336788742236962,0.1391440015445199,0.0230694631903869,0.3515772142898146,0.4607219965760193,0.0346095427335289,0.8530133408625679,0.8119239339700328,0.3637467137475529,0.2327348095392185,0.841957337937452,0.0162218432540699,0.541835719191083,0.0253731075232125,0.0,0.8545975253830125,0.0,0.0495792888062729,0.0115459343775039,0.0145070877644708,0.0,0.2040224927785423,0.4881261631872293,0.0,CCOP(=O)(OCC)SC(Cl)C(Cl)Cl,0,5.081432286,CCOP(=O)(OCC)SC(Cl)C(Cl)Cl
10405,0.5752836421609111,0.9367542078865132,0.0813753241354737,0.2537016993254721,0.6635432141430518,0.1322290507376455,0.0119574500158948,0.1132655816939108,0.3470877193550999,0.4456500176384053,0.1741292093277006,1.0,0.5849407495247126,0.3565497361217283,0.1778034842099354,0.9465753006615965,0.0880720677225819,0.4122051756646319,0.0738312889495518,0.4103732838354955,0.8569559249796815,0.1251055057485586,0.0956949053314914,0.4343564924577817,0.66172895539889,0.0492979291481638,0.0348881906964417,0.487887654895626,0.0870774523009586,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O,3,2.228923148,COC1C=COC2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C4=O
2007,0.4422697811252836,0.9349766171799389,0.0104119242265286,0.2616595934301065,0.394947096838664,0.0235816948864559,0.0083548494220621,0.0127756549743119,0.3417537999617046,0.3909248248517808,0.0599066018296624,1.0,0.4653488765389402,0.3596987340527222,0.1188102230335739,0.9620165624970604,0.0,0.4148659191802623,0.0094466694204486,0.0280895348853616,0.8565177914351539,0.0,0.0122771817734302,0.0494807490801365,0.0072535438822354,0.0,0.0348392779645242,0.4879543383496562,0.0,C=CCOC(=O)CC(C)CC(C)(C)C,2,2.151207819,C=CCOC(=O)CC(C)CC(C)(C)C
7722,0.59114948087385,0.7070664012692687,0.0233456719254141,0.2085148729881435,0.3680680590960603,0.0337559010577506,0.0040381817894173,0.0250161325877512,0.2885458855634095,0.3978038123853216,0.0103079165089854,1.0,0.7044542391122254,2.0497838452843142e-05,0.1573114346143252,0.980173892337202,0.019530063442385,0.434636725003362,0.021181372460983,0.0787974236380983,0.858631727814321,0.0,0.0309511613940777,0.0064543735329626,,0.0,0.034903160635759,6.337137268497273e-05,0.2070108307768915,[2H]C([2H])([2H])N(COC(C)=O)N=O,1,3.051594009,[H]C([H])([H])N(COC(C)=O)N=O
7387,0.4422794003032275,0.7624426853981281,0.0184207921772006,0.2887820836785563,0.4742732770289799,0.0362157852837298,0.0661682145976393,0.0112589689847476,0.3472848909854439,0.4064714100063051,0.0095658209163945,1.0,0.6829336575708985,0.3572356722221493,0.3559965350287786,0.9499326297034112,0.0059250464290919,0.4163282403689762,0.0167130619062157,0.024338748829441,0.8556729698785852,0.029131413609085,0.0415926586395981,0.1780794461929572,0.1462672114910899,0.0099729615734309,0.2040281896343715,0.4879384882935961,0.0,O=C(O)Cc1ccccc1Oc1c(Cl)c(Cl)cc(Cl)c1Cl,1,3.082070494,O=C(O)Cc1ccccc1Oc1c(Cl)c(Cl)cc(Cl)c1Cl
4901,0.5751610182658184,0.758366053414223,0.0234763158415645,0.2807959296107637,0.4599843030188175,0.0363584774466237,0.0110319359054432,0.0217219774964949,0.3473015667537936,0.4089895960514735,0.0279555612722805,1.0,0.5910517285854273,0.3572210915353532,0.246426421491785,0.9498900803164078,0.0117990747112911,0.4523669457337911,0.0212999048149278,0.0778800201207382,0.8558288848834044,0.0631116142242545,0.0248428382947813,0.2144010345013679,0.0887901075809749,0.0436171108989424,0.0348431079243098,0.4879126435649786,0.0742116781189644,O=C(c1ccccc1)c1ccc2n1CCC2C(=O)O,1,3.130543078,O=C(c1ccccc1)c1ccc2n1CCC2C(=O)O
761,0.5782497013207746,0.7082269005858017,0.0567707199271561,0.3020883126464889,0.4384475546895643,0.0,0.0064522749006769,0.0253434172233394,0.3250777014770627,0.363415499268225,0.0379892600421372,1.0,0.5827853369067602,0.3614527496048299,0.1607964917850622,0.9706514087594303,0.0,0.551043309697187,0.0515076956232825,0.0572634389105794,0.7233271324926692,0.0,0.0487596232952867,0.0483501050282796,0.0016118986404967,0.0,0.0178765730796558,0.5347043262186689,0.5098940938838686,N#CNC(=N)NCCCCCCNC(=N)NC#N,2,1.95898761,N#CNC(=N)NCCCCCCNC(=N)NC#N
10432,0.5959614846280166,0.9368252860642888,0.0246679467131178,0.266602842561458,0.4955801287122841,0.0343675026457437,0.066027435565025,0.0278369569070141,0.3526826964472281,0.3995997315663269,0.046986069655661,1.0,0.6856508690341393,0.3567624107344812,0.2397515472330931,0.9475553934017334,0.0057442031551818,0.3764594505349266,0.0223810635584849,0.0455362232165648,0.8558068039540078,0.0749400286151839,0.0471142655795045,0.1750399678063911,0.0491289163391381,0.0346100408244267,0.2040017874505386,0.4879883605106774,0.1685880865725938,CC[C@H]1CO[C@@](Cn2cncn2)(c2cc3cc(Cl)ccc3o2)O1,2,2.523453805,CCC1COC(Cn2cncn2)(c2cc3cc(Cl)ccc3o2)O1
4226,0.5749476290414608,0.740052268840615,0.0318731566341376,0.2695864632509805,0.4648795141961526,0.0604266848798909,0.0107016401985708,0.0488512371147396,0.3417729420490905,0.4393893413157544,0.0181052058123334,1.0,0.614543317818293,0.3574500583938997,0.1980965617176822,0.9509614528055342,0.0181561160679105,0.3858785313729327,0.0289183024730159,0.0,0.854035506326894,0.0222733964948232,0.0385247132218552,0.1430884219152711,0.0507696226110355,0.0097483738157399,0.0347972134688435,0.4881472723471277,0.0610504830812313,C=CC/N=C(\O)OCC(O)C1COc2ccccc2O1,2,2.269967237,C=CCN=C(O)OCC(O)C1COc2ccccc2O1
923,0.4422528073633582,0.9349760756446696,0.0147667214315406,0.2616599043715433,0.3516607483046684,0.0244962839219488,0.0081782529597347,0.0112589689847476,0.3472660735993961,0.3939204989080018,0.0599066018296624,1.0,0.4742502448818179,0.3598932647392949,0.1082736177748097,0.9629806469334092,0.0059250464290919,0.580369359017672,0.013397747885275,0.0280895348853616,0.8556537680711077,0.0,0.0112044882803395,0.039234106710961,0.0072535438822354,0.0,0.034838545276387,0.4879530293121101,0.0,CC(CC(=O)O)CC(C)(C)C,2,2.13486103,CC(CC(=O)O)CC(C)(C)C
7239,0.4431160503635252,0.9378634510658644,0.0281319899443773,0.0307408172079703,0.4616258781113388,0.0684527993982385,0.135730516136924,0.0204712327811161,0.3490841469145391,0.5697098073026116,0.0205244918101572,0.8326580743680363,0.6282045203984944,0.3572192027287533,0.2018877946126138,0.8698209388433781,0.0136897428919839,0.4475876737054425,0.0290476104955011,0.0622072743309023,0.8567357042944961,0.0125062767852494,0.0444267209630536,0.1079727623779402,0.0252452654658065,0.0060459814369954,0.1650821915129867,0.4878795690067524,0.0,COP(=O)(OC)OC(C)=CC(=O)Oc1ccc(C)cc1,1,3.231966009,COP(=O)(OC)OC(C)=CC(=O)Oc1ccc(C)cc1
6469,0.573652565168367,0.9410165218006128,0.0395415586215087,0.0319091330453573,0.5227139735125876,0.0559850266559185,0.1359211288544192,0.0418403875684663,0.3457203947377778,0.429251193475489,0.0461379430205661,1.0,0.6301568793455267,0.357232684150184,0.183235878981325,0.8463193095625016,0.0099489743934044,0.3771905418494224,0.0388857958729189,0.0550633054280542,0.8551528237437632,0.0218107134887634,0.0502352365982237,0.1995263090345629,0.0498418839463487,0.0112819549522427,0.174550973416972,0.4879508495500552,0.0824749406614105,CCOc1ccccc1OCCNC(C)Cc1ccc(OC)c(S(N)(=O)=O)c1,2,2.798299967,CCOc1ccccc1OCCNC(C)Cc1ccc(OC)c(S(N)(=O)=O)c1
1884,0.5887190675198595,0.7422467443638815,0.0232348225420138,0.2892889227349437,0.4374123744609166,0.0118621935246749,0.0660855844803403,0.0169966305163106,0.3491264374778374,0.373765304313726,0.0286976568648714,1.0,0.7201274810823138,0.3572353391784075,0.2605009963942715,0.9497424413798292,0.0,0.5386336818468359,0.0210807995546056,0.0,0.8556518021874822,0.0413479736299303,0.0372713295635449,0.124025381601543,0.072990632758612,0.0172632993333823,0.204010603855525,0.4880206888830637,0.2186127994492871,CC(c1ccc(Cl)c(Cl)c1)N1N=C(N)CC1=O,2,2.241938286,CC(c1ccc(Cl)c(Cl)c1)N1N=C(N)CC1=O
10687,0.5769654742835628,0.7052241263227759,0.0094182386824758,0.2791917832194481,0.2985561108916494,0.0,0.0075655564799018,6.257541731269304e-05,0.3253672378887614,0.2967330120013913,0.0474637397507181,1.0,0.4718317521035913,0.3603772265563185,0.1446989840463529,0.9655776719132376,0.0,0.5010073040465433,0.0085451051525655,0.0258894014028364,0.7230426783029267,0.0063445084526332,0.0057356189949836,0.0511884289605477,,0.0222143542724669,0.017782369791665,0.5348788323231151,0.1349529717108013,N#CC1CCCCC1,1,3.13502128,N#CC1CCCCC1
2864,0.4398899148712649,0.9378619186970948,0.00365407074566,0.0145736575580986,0.3996363839541014,0.0111922302880862,0.1437324490288255,0.0134787460572355,0.3513630714706665,0.3146413752706354,0.0277482026646801,0.9236983187430404,0.6323449993771432,0.3572277481900646,0.2102534683924009,0.8231145775899223,0.0054260711863822,0.5174231759806901,0.0274528115515166,0.0794770477324538,0.8531342613673151,0.0125062767852494,0.0259564078779493,0.0732731466857112,0.0048356959214902,0.0060459814369954,0.1749161012468865,0.4882573297345931,0.0,CCP(=S)(OC)Sc1ccc(C)cc1,1,3.4230467000000004,CCP(=S)(OC)Sc1ccc(C)cc1
11377,0.5741213751210814,0.7055430734430658,0.0098735129357271,0.0809168591932634,0.4240817312551833,0.023439002723562,0.1412095393545964,0.0619459102328559,0.6511305739927131,0.2758447685474133,9.134120781371808e-05,1.0,0.7306551119661444,0.3638842462792974,0.2039011404674975,0.8265437545147157,0.0,0.4962167815139359,0.0453080943230185,0.296567930931317,0.8533969753205518,0.0126890169052664,0.0548200266152383,,,0.0198691224917996,0.1759129287839644,0.4881905799095154,0.1720391762902079,C1CN(SSSSN2CCOCC2)CCO1,2,1.796597458,C1CN(SSSSN2CCOCC2)CCO1
4625,0.4420956657946135,0.9398501824557756,0.0300837308735327,0.0237480551678214,0.4744678039901664,0.0563802361562216,0.1429719574715241,0.040288509559108,0.3457379372970365,0.4374587495118134,0.1140596458970541,1.0,0.5668507201818763,0.360992602253386,0.1284289170510297,0.8171050854322001,0.0150452970480688,0.4968696854161986,0.0418311452739713,0.0778486916815826,0.8542383534583959,0.0,0.0425635165224977,0.0312303908118575,,0.0,0.1763387366366712,0.4880740026489346,0.0,CCCCCCCCCCCCOCC(O)COS(=O)(O)=S,2,2.292049053,CCCCCCCCCCCCOCC(O)COS(=O)(O)=S
12014,0.5959651387052725,0.9378653781183638,0.0231200142520635,0.0212423372876168,0.4655785231748013,0.0335766908642588,0.1429066643905617,0.0283453467400782,0.3516402741914626,0.4724926806647545,0.0205244918101572,0.8708085768129985,0.7532564399048255,0.3574509951129354,0.2200166294062137,0.826988814911528,0.006668792743928,0.4859629194824477,0.0360266518201899,0.0516521273234071,0.8541293537541839,0.0215322900275122,0.0540911822891884,0.0657307427991828,0.0048356959214902,0.0120855049142056,0.1748346643003481,0.4882694833977219,0.198297270366143,CCOP(=S)(OCC)Oc1ncn(-c2ccccc2)n1,1,3.669911929,CCOP(=S)(OCC)Oc1ncn(-c2ccccc2)n1
2353,0.5877941766560786,0.7299000166531131,0.0279340446168768,0.3498150654196687,0.4458781637681239,0.0118621935246749,0.011043752370505,0.006034055035829,0.3418346676223497,0.3765671721275998,9.134120781371808e-05,1.0,0.6445499730909815,0.3572658185857976,0.255429693380153,0.9501225321740476,0.0,0.5637836072702092,0.0253443724071047,0.024338748829441,0.858583822813612,0.0155408083777263,0.0313840722454741,0.14222146705484,0.0256924896526316,0.0130272794573251,0.0349008617217681,0.4858976613287565,0.2062436457682986,O=Nc1ccc(NNC(=O)c2ccccc2)cc1,1,3.382467322,O=Nc1ccc(NNC(=O)c2ccccc2)cc1
1291,0.5744950091858418,0.7465452001662246,0.0263188107444723,0.2780869150688094,0.457618073313957,0.0355865805740247,0.0073290299267523,0.029163150046287,0.3489135516270837,0.4128407497885726,0.0950190148249375,1.0,0.5844697256804413,0.3607854056179035,0.1553732197096557,0.9674116290725312,0.0177238071515996,0.5377649908835707,0.0238788814856054,0.0264315859727644,0.8560218014073596,0.022265712842704,0.0318036248937406,0.1483152220306348,0.071686106072974,0.0257267520850114,0.0348248428316425,0.4879709919556926,0.1392213592029444,CCCCC1C(=O)NC(=O)N(C2CCCCC2)C1=O,2,2.378163159,CCCCC1C(=O)NC(=O)N(C2CCCCC2)C1=O
9926,0.5815807743205441,0.7404335274959875,0.0378590233377541,0.3213719611070574,0.4123007457285031,0.0374489745189689,0.0109223794657287,0.0286584956908682,0.3473333405401804,0.4284179745431686,0.0097486974477096,1.0,0.6759276013413427,0.3572365909390151,0.1940496600259278,0.949993982784772,0.0048868076169572,0.5244345490898297,0.0343492394173954,0.134679952363953,0.9952010200003388,0.01366484520812,0.0362092527179583,0.1035684390217323,0.0239506741958061,0.0052359735152472,0.0349602188732071,0.485286379783195,0.1666170218033136,O=[N+]([O-])c1ccc(O)c(CNCCO)c1,0,3.965027777,O=[N+]([O-])c1ccc(O)c(CNCCO)c1
1555,0.5752109190939334,0.9423704667840394,0.0522456897404936,0.0312137577372297,0.5503238465727889,0.0798521058681622,0.135944214006532,0.0503139248300086,0.3466966065194988,0.4549610294227417,0.0277482026646801,1.0,0.7794992289015179,0.3585259015635538,0.2687223430430988,0.844889374801031,0.0386920894174026,0.4067056805354686,0.060555665307735,0.0579415382563476,0.8571121584934047,0.0511438357982903,0.0826046321576758,0.1118487270023226,0.1642659320437568,0.0678536523611958,0.2040017999902167,0.4878610751382315,0.1209075862250217,COC(=O)C(C)(C)C(=O)OC1=C(C(=O)Nc2ccccn2)N(C)S(=O)(=O)c2cc(Cl)sc21,0,4.698930047,COC(=O)C(C)(C)C(=O)OC1=C(C(=O)Nc2ccccn2)N(C)S(=O)(=O)c2cc(Cl)sc21
9314,0.5769783051958981,0.7434800040910272,0.0145212692254399,0.1109826121960322,0.4033859095323172,0.0,0.135995391756842,0.010241039520033,0.3252549066140384,0.3562627764661361,0.0064948798985572,1.0,0.694503746222529,0.3574128357247485,0.3591430867529169,0.843948544616758,0.0,0.5296832666207036,0.0414935076597043,0.0,0.7230226970065203,0.0357385727290172,0.0325875419340966,0.0837163087781217,0.0274166778706938,0.0415041006689608,0.1745311031615973,0.5348748879151362,0.1688052409964543,N#CSCSc1nc2ccccc2s1,2,2.123172568,N#CSCSc1nc2ccccc2s1
569,0.4394277790101044,0.752166210391468,0.008008867950672,0.1191323253205745,0.3578719450287365,0.0126340903972739,0.1356644013649744,0.0115485510513428,0.3526363165027295,0.3358203419141125,0.0277482026646801,1.0,0.5505208826029978,0.3570053083094583,0.1936196454515025,0.8489775369154388,0.0,0.5928436842341682,0.0163538729548678,0.0214165510182173,0.7121842658968374,0.0181055276248427,0.0120634680311211,0.0659836393778577,0.0512502846513989,0.0045344860777466,0.1745026049806866,0.488312229803943,0.0,CSc1c(C)cc(O)cc1C,2,1.786492875,CSc1c(C)cc(O)cc1C
1583,0.6089427334207345,0.7529344953752052,0.0339713771056434,0.3284998818144175,0.5331681629231605,0.023439002723562,0.0119261087117287,0.0331366210535414,0.3526554213126327,0.3973348727333826,0.0302735197050079,1.0,0.6097522079333414,0.3565423794783126,0.2353757877609335,0.9466135788243908,0.0,0.38079960659419,0.0308220039151595,0.0757871829774148,0.8538179122430186,0.0439542638391721,0.0464259228596116,0.2869129654292903,0.124058061628704,0.0180378212736237,0.0347657170297342,0.4881779018387847,0.2161184025876544,COc1c(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)cc(C)nc1C,2,2.044139774,COc1c(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)cc(C)nc1C
897,0.4422815914670257,0.7264467630376016,0.0227755893822126,0.1187192369323577,0.3145077729889899,0.0371303743192227,0.1356640429770094,0.0347308265762442,0.3473070687160982,0.430353492675633,0.0185727532186544,1.0,0.6383990356231448,0.3619737651153824,0.1602239108366996,0.8490516967862912,0.0119837555257806,0.5869182961581194,0.0297516208401429,0.0,0.8556554275020872,0.0,0.023040493954636,0.0277427029091172,0.0145070877644708,0.0,0.1745026030442905,0.4879395569206579,0.0,CSCCC(O)C(=O)O,2,1.635337464,CSCCC(O)C(=O)O
1595,0.5962127226301399,0.7315233977749526,0.0371503790653021,0.3065144661034102,0.4797292555873504,0.0237243870493498,0.008285852943177,0.0452619864035033,0.3488886138512257,0.4152757093116645,0.0394734512273189,1.0,0.6422901554085036,0.3597175541704663,0.1832064619641014,0.9624078648707032,0.0,0.5203625351962587,0.0337062911944828,0.1114828095476448,0.8558363560632054,0.0323859843376568,0.0527374420671211,0.0907494788202113,0.0132084190389447,0.0217655331731838,0.034815035035277,0.4879702237140546,0.3505941264697788,Cc1ccn(C(=O)NCCCCNC(=O)n2ccc(C)n2)n1,2,1.820621182,Cc1ccn(C(=O)NCCCCNC(=O)n2ccc(C)n2)n1
7700,0.582876576283686,0.9390506479383178,0.0709079752172449,0.2556400448741909,0.41088153197516,0.0741833105201498,0.0051013852195596,0.0442443823501146,0.3468312836479118,0.66713457659421,0.0177288632823727,1.0,0.716817895429796,0.3625820610949196,0.2304140904040004,0.9760015728699852,0.0332446790632494,0.5413150941258671,0.0643343330759145,0.0,0.9955157781870884,0.0,0.071678569521366,0.0129087470659252,,0.0,0.0350369295263485,0.4847700734796737,0.2499652645982908,O=[N+]([O-])OC(C(O)CO)([N+](=O)[O-])[N+](=O)[O-],1,3.334999149,O=[N+]([O-])OC(C(O)CO)([N+](=O)[O-])[N+](=O)[O-]
4876,0.5732462820840334,0.4779311584761416,0.0103010748431283,0.4696842356226532,0.0971598494714073,0.0,0.0074316716038296,6.257541731269304e-05,0.3382445661492917,0.2560153069798436,9.134120781371808e-05,1.0,0.5061179535012578,0.3603574093448009,0.0948903434796412,0.9654247060007,0.0,0.7067029128662137,0.0093460965140712,0.0,0.4449324263845164,0.0,0.0053280179848159,,,0.0,0.017425131207038,0.5357765924811154,0.3343001506938147,C=CN,2,1.36699306,C=CN
9084,0.3443874830710984,0.9347464148574588,0.0,0.0220985311645806,0.2082782778593159,0.0,0.6410012203726994,0.0068288521817755,0.3523515223384208,0.3371460049587986,0.0194127084299832,1.0,0.6569332617202627,0.3674264313685101,0.2754610755543369,0.4902381657872768,0.0066437909032682,0.7089184392809307,0.0,0.0,0.1490129034513548,0.0,0.017443818574656,,,0.0,0.2040345794244034,0.8021105747658757,0.0,C[Si](C)(Cl)Cl,2,2.303263363,C[Si](C)(Cl)Cl
1271,0.5959620419638305,0.9368553590661092,0.0231200142520635,0.2659901727969014,0.522105327209777,0.035158504085343,0.0660681142332002,0.0278369569070141,0.3545006288513602,0.3763710162559882,0.0375115899470802,1.0,0.6952978268639822,0.3572317566892383,0.2629817256420061,0.9497757852714668,0.0057442031551818,0.4117081671644679,0.0209766347587148,0.0463115495032625,0.8546186933132728,0.0556993028051165,0.0527868134004035,0.2195837539154392,0.0537754992517572,0.0322136828914043,0.204010583738889,0.4881483523830143,0.143503486650291,CC1COC(Cn2cncn2)(c2ccc(Oc3ccc(Cl)cc3)cc2Cl)O1,2,2.446548071,CC1COC(Cn2cncn2)(c2ccc(Oc3ccc(Cl)cc3)cc2Cl)O1
2743,0.5959490125879536,0.7524196730849706,0.021481026940359,0.332217773403784,0.5143757584381492,0.0,0.0114119442146821,0.0434852951624596,0.3489834870065416,0.4616945128787584,9.134120781371808e-05,1.0,0.5807915255085209,0.3570143312056746,0.2052381181856027,0.9489955279203278,0.0,0.4634180977425294,0.0194895925001346,0.2525986291466949,0.855709633155742,0.0323262620440391,0.0399444709660337,0.2324771385656072,0.095010249738258,0.0145254234610793,0.0348056152445496,0.4880186363969726,0.2465940592534038,CN(C)c1ccc(-c2nc(=O)n(C)nc2-c2ccc(N(C)C)cc2)cc1,2,2.066248876,CN(C)c1ccc(-c2nc(=O)n(C)nc2-c2ccc(N(C)C)cc2)cc1
5871,0.4423353443538818,0.9389945956791652,0.0171697777073972,0.2403603839326281,0.5102621848921886,0.0354438884111308,0.0104531213901564,0.0181134609416756,0.3472376341877424,0.3921482547634247,0.1162859326748267,1.0,0.4759075340301016,0.357931595417402,0.1549539019387505,0.9533438792682192,0.0,0.4122020360862555,0.0155780248199565,0.0820684711735597,0.8566052156927111,0.0843068981168285,0.0181263286828772,0.2692393684258089,0.1176343161226041,0.0761967652885828,0.034843960216588,0.4879130524928627,0.0,CC(=O)OC1CCC2C3CCC4CC(=O)C=C(C)C4(C)C3CCC12C,2,1.935122932,CC(=O)OC1CCC2C3CCC4CC(=O)C=C(C)C4(C)C3CCC12C
2910,0.3449269158051926,0.7107926915586079,0.0,0.2896055868724677,0.2677615743295912,0.0,0.0661139964398656,0.011950590455684,0.3524159835821212,0.2894226968419899,9.134120781371808e-05,1.0,0.6057949871804893,0.35940774143063,0.2946054746408446,0.9600906895864242,0.0,0.6675104333348374,0.0,0.047738617101573,0.5750358464442491,0.0,0.0169228650279035,0.0307370380080616,,0.0,0.204019364847919,0.7891156556646686,0.0,ClCC=C(Cl)CCl,1,2.852357439,ClCC=C(Cl)CCl
2202,0.5958622365888722,0.7633084625676609,0.0162433935746946,0.2787926012789267,0.5162469372400839,0.0,0.0114187185328451,0.0352591454381367,0.3491302846177674,0.4192713717991692,0.0374300409808614,1.0,0.537417595649112,0.357077190713894,0.2008680777652754,0.9492408441332856,0.0,0.4948636497451173,0.0147375226738025,0.0524282837148027,0.8556885519465068,0.0579808217251027,0.0275037103633193,0.3105769936610595,0.0936448175713002,0.0413518423559175,0.0348054382911853,0.4880196694666069,0.1556611862663538,CN1CCC(n2[nH]c(-c3ccccc3)c(Cc3ccccc3)c2=O)CC1,2,2.109543551,CN1CCC(n2[nH]c(-c3ccccc3)c(Cc3ccccc3)c2=O)CC1
13169,0.4431569537723048,0.940066166279984,0.0343395554147944,0.0303411402532585,0.4072073924780746,0.0679899123434873,0.1359636959473105,0.0456291068744063,0.3464557690327488,0.3988406820643138,0.0205244918101572,1.0,0.6459153102357743,0.3635591972655889,0.1742492425507222,0.8451488605911727,0.0216144085961721,0.4105963854515452,0.034166053052208,0.0605793367357737,0.8569312310021133,0.0,0.0428296159778619,0.0281939517408935,0.0018133859705588,0.0,0.1745494749122496,0.4878634984556829,0.0,CC(=O)OCCS(=O)(=O)CCOC(C)=O,3,1.153,CC(=O)OCCS(=O)(=O)CCOC(C)=O
6137,0.3438732821117372,0.93497665216796,0.0,0.0234870287934481,0.2419520091259402,0.0,0.6409944981738689,0.007526592162325,0.3417984844211553,0.299093208068741,0.0194127084299832,1.0,0.5734579813760039,0.360437685291595,0.2055768314945631,0.4901231629391785,0.0073289001142849,0.664808312796327,0.0,0.0,0.4328086201420097,0.0,0.0123025937622576,,,0.0,0.2040115883192192,0.790924225238308,0.0,C=C[Si](C)(C)Cl,2,1.891213626,C=C[Si](C)(C)Cl
11113,0.591513777653865,0.7300167861202993,0.0258674953977711,0.31014772328276,0.4634343988142022,0.0,0.010701680195655,0.0132945681030514,0.3416239935432115,0.3290120674509847,0.0584224106444807,1.0,0.6037008148187956,0.3574273389928304,0.1605962491354188,0.9510176742857274,0.0,0.568271767445973,0.0234694060810689,0.0572634389105794,0.8588070814572876,0.0084593446035109,0.0386466000639084,0.0958219565293116,0.0048356959214902,0.0060459814369954,0.0349107267795269,0.4858448143320767,0.2550245268017314,CCCCN(N=O)c1ccc(N(CCCC)N=O)cc1,2,2.029627239,CCCCN(N=O)c1ccc(N(CCCC)N=O)cc1
4364,0.5751831993180045,0.7495269250116176,0.0153486806943922,0.287254092405684,0.4188442453330721,0.0355504021401366,0.0660272734159856,0.0241268763559423,0.3491770063683081,0.4056663631205909,0.0187556297499695,1.0,0.712742524374197,0.3572501713486939,0.2787184110540174,0.949875479876846,0.0,0.4072934825600448,0.0139257556437563,0.0500623355591832,0.8557529003442693,0.0468262621450345,0.0329357601114269,0.1304131250636974,0.0673185671052542,0.0185227530130414,0.2040017843343948,0.4877187221269707,0.0929374878222188,O=C1c2cc(Cl)ccc2OC2CCON12,2,2.16306707,O=C1c2cc(Cl)ccc2OC2CCON12
5458,0.5755040699689957,0.9351982028617846,0.0133098438211365,0.2601525381511786,0.4570670031121174,0.011719501361781,0.0660273872299689,0.0258725069857828,0.3525915184532678,0.3394587781203223,0.0397479994135888,1.0,0.5848660262577565,0.3572438890438733,0.1789275587348203,0.9499055966985738,0.0,0.5068093739554926,0.0120759325443149,0.1318290111876381,0.8533600706491905,0.0279077001960329,0.0259181163742941,0.1415136363260001,0.0391923478606474,0.0121296329047162,0.2040017857247883,0.4882402772144376,0.1334892136386584,CCOC(C1=NCC(C)(C)CN1)c1ccc(Cl)cc1,1,3.1696419560000004,CCOC(C1=NCC(C)(C)CN1)c1ccc(Cl)cc1
13131,0.4422927460007531,0.938135807135164,0.0307844573328846,0.238600481257935,0.5297931124191817,0.0497644647164967,0.0098378796770869,0.0339240099021955,0.3472671227893266,0.3937151516687142,0.1434997288016574,1.0,0.4758212299714663,0.3588590895064608,0.1341610678718668,0.9579187542119224,0.0059250464290919,0.5802985888352874,0.0279305328568093,0.0280895348853616,0.8556550314444197,0.0852914230216623,0.0230972987324522,0.3278036427426536,0.1444461053961497,0.0837550211866901,0.0348419918946142,0.4879320319938894,0.0,C[C@H](CCC(=O)O)[C@H]1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)CC1C[C@H]3O,2,1.992,CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C
827,0.5769660616544747,0.5147038288605726,0.0094182386824758,0.2980090638944921,0.448041941413395,0.0,0.0074275267188427,6.257541731269304e-05,0.3252522630433703,0.2920642587970226,0.1618995918462795,1.0,0.4054170287971207,0.3608941665522928,0.1035622866894197,0.9679026622539574,0.0,0.5004049609206233,0.0085451051525655,0.0280895348853616,0.7230253372502596,0.0,0.0056720825553555,,,0.0,0.0177824281775209,0.534878735530628,0.0561928536160992,CCCCCCCCCCCCCCCCCC#N,3,1.424039988,CCCCCCCCCCCCCCCCCC#N
3627,0.4425985961440255,0.7084239599223662,0.0208238484530572,0.3109003571255604,0.4183754427323555,0.0471633897729119,0.0061705025889241,0.0254887345313112,0.3488668632876324,0.4037349431960321,0.0773713700616424,1.0,0.5157573930311546,0.361904849158049,0.1278507483885519,0.9725800984241354,0.0,0.4094707736400966,0.0188933388408972,0.0,0.8568309805807888,0.0,0.024741662186292,0.0652486465361437,0.0048356959214902,0.0,0.0348577281013173,0.4878635251641918,0.0,CCCCOC(=O)CCC(=O)OCCCC,3,1.459211494,CCCCOC(=O)CCC(=O)OCCCC
8173,0.5961255526151998,0.7723968622428389,0.0192086145806528,0.3305661767934441,0.4994626520502537,0.011719501361781,0.0110740581567363,0.0229975392452314,0.3491037432091284,0.4507435923411051,0.0103079165089854,1.0,0.590444108220099,0.3572517547250131,0.2251611008256468,0.9500618785491516,0.0,0.3751423066642767,0.0174278479193979,0.0580192208525609,0.8557042686617022,0.0639176346999908,0.033541567380553,0.1919101252424028,0.0690768193801109,0.0312856337049,0.0348073323613248,0.4880080818547819,0.1670556891049684,COc1cccc(C=Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1,3,1.7588308190000002,COc1cccc(C=Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1
9533,0.5765182251802867,0.7676514718145396,0.025127179872919,0.2791877034112422,0.4761449976484698,0.0118621935246749,0.0095416996026685,0.0216284872176407,0.3489020750914549,0.446596274762948,0.0665955756991949,1.0,0.5982761248741071,0.358470186248766,0.1994019416223509,0.9563959884112272,0.0,0.4698180113968733,0.0227977227420484,0.0784508231273047,0.8558593270149586,0.0339864345865935,0.0328746400468606,0.1787967463310452,0.0827443628877408,0.0300391354650078,0.0348151409854314,0.4879704980334799,0.1880856994102294,Cc1cccc2ncc(C(=O)NC3CCCCC3)c(=O)n12,1,3.057433302,Cc1cccc2ncc(C(=O)NC3CCCCC3)c(=O)n12
2813,0.5736152362342415,0.936586001028656,0.0182782715414002,0.2585439528862365,0.3423553341392709,0.0237243870493498,0.0078684016604296,0.0120055346543455,0.3489170164096265,0.3662566535059345,0.0394734512273189,1.0,0.6037008148187956,0.360134343581179,0.1585924336398581,0.9640332683183772,0.0053748415262029,0.5501895896537716,0.0165837538837305,0.0280895348853616,0.855825988069974,0.0426990998149904,0.0181153615344148,0.0277427029091172,0.0072535438822354,0.0242747869538027,0.0348149422929046,0.4879716182332752,0.1226379828300449,CCC1(C)CC(=O)NC1=O,2,1.889671027,CCC1(C)CC(=O)NC1=O
2397,0.9956564625477408,0.7578145925961891,0.0285793463845285,0.2981306640564258,0.4905508153633034,0.0345867395454742,0.0660274602758013,0.0184962471791261,0.3472506087250959,0.374795992730032,0.0190403006249754,1.0,0.6858797497137596,0.3568663029667951,0.2440958073595581,0.9481288231975912,0.0116470525596571,0.5348767078638182,0.0259298503978017,0.1030750335419232,0.9951929436870964,0.0269725124676638,0.0356829311226252,0.2703647727293454,0.0882903002826941,0.0112819549522427,0.2040017874917389,0.4132595467690352,0.1017281273442212,NC(=O)CCCN/C(=C1\C=C(F)C=CC1=O)c1ccc(Cl)cc1,2,2.394423142,NC(=O)CCCNC(=C1C=C(F)C=CC1=O)c1ccc(Cl)cc1
74,0.4423338424827123,0.9603084164131594,0.0171697777073972,0.2499397281418487,0.4664725235641398,0.0354438884111308,0.0104396935191788,0.0181134609416756,0.34174573428529,0.3987973131904312,0.079130109433094,1.0,0.4953765086413977,0.3580665679094341,0.1619664259068178,0.9539965368046354,0.0,0.4178615057366941,0.0155780248199565,0.0243809785274503,0.8566077018787994,0.1927173801907291,0.01845803120832,0.0865708825623449,0.0955372345353763,0.3055632300176807,0.0348439206588436,0.4879131064581175,0.0,C=CCC1=C(C)C(OC(=O)C2C(C)(C)C2(C)C)CC1=O,1,3.200951079,C=CCC1=C(C)C(OC(=O)C2C(C)(C)C2(C)C)CC1=O
6863,0.5751944192306688,0.937788441988318,0.0240582751044161,0.2522815918485213,0.5545411138160213,0.0360730931208359,0.0111345991073648,0.0882004472907041,0.3545016780903728,0.4429369442363424,0.0937177001710709,1.0,0.5492850798813893,0.3571305523865457,0.1468791808873722,0.9494768992892888,0.0,0.4600716068868009,0.0218279125734092,0.193928932078654,0.8540124308388277,0.1120536025786027,0.0475132868006944,0.1641298032293414,0.0531290427330158,0.0868476723774581,0.0347841680063203,0.4881583890825149,0.1610393227683827,CN1CCC2(C)c3cc(O/C(O)=N/CCCCCCCCN4CCOCC4)ccc3N(C)C12,0,4.2997507210000006,CN1CCC2(C)c3cc(OC(O)=NCCCCCCCCN4CCOCC4)ccc3N(C)C12
3830,0.5737013643545301,0.7518834925584345,0.0151744888061917,0.325150999571857,0.3999892569400366,0.0235816948864559,0.0114673211225252,0.0133465268276579,0.3490125692504618,0.463588912937529,0.0307410671113289,1.0,0.5673826467874029,0.3567752932897127,0.1736651992084755,0.9477159947688288,0.006048062309157,0.4618383538328721,0.0137677125051633,0.0308318529378149,0.856615597034696,0.0181055276248427,0.018515444324429,0.0724151759593916,0.0635546184823383,0.0045344860777466,0.0348394221472785,0.4879539982692245,0.0825118218793624,CNC(=O)Oc1cc(C)c(C)c(C)c1,1,3.0356905110000003,CNC(=O)Oc1cc(C)c(C)c(C)c1
10536,0.6057668084630208,0.7122210607099078,0.0110691027138304,0.2289972831238829,0.371413791999727,0.0,0.2091795028416367,0.0193747825076058,0.3529466513999674,0.3262051632929433,9.134120781371808e-05,1.0,0.6400242472983365,0.3574508173557649,0.2261583711549978,0.9507015461577372,0.0,0.5183327926613056,0.010042923079686,0.0812307672660005,0.7428538616717176,0.0125062767852494,0.025590965210804,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.5908965421739092,0.5239096128322159,0.3097990003912542,CN(C)/N=N/c1ccc(Br)cc1,1,2.732,CN(C)N=Nc1ccc(Br)cc1
6463,0.5752623239693195,0.746785390548649,0.0196916011797541,0.2231317121586754,0.3880688924490996,0.0237243870493498,0.209179432597896,0.0338452454061212,0.3489134756565977,0.4204668078212759,0.0467792421556817,1.0,0.7141804987899225,0.3616030527363164,0.2117429210651639,0.9708271621122718,0.0107777808118548,0.5351661894884414,0.0178660584400423,0.0514188204049852,0.8558517236619342,0.0182534351379825,0.0311697843454949,,0.071686106072974,0.0031415841091483,0.5908965422654234,0.4879713040452653,0.1981198936642032,CC1=NC(=O)N(C(C)C)C(=O)C1Br,2,1.861379768,CC1=NC(=O)N(C(C)C)C(=O)C1Br
11305,0.5741407204142173,0.7279780952379544,0.0160810784061442,0.095817494820816,0.4454781700889519,0.0237243870493498,0.1390216142758564,0.0339416842214455,0.3488888407517032,0.3420625527075296,0.0758871788764607,1.0,0.6559296918662262,0.3614494017460726,0.1770721464945002,0.8362632628449923,0.0,0.5311760285104342,0.0327652161419514,0.2095116142374376,0.855827439579814,0.0103605389184842,0.0400877885897428,0.0727339172961478,0.0029014175528941,0.0,0.1753682444892148,0.4879708773208768,0.1537719985641643,O=C1CCCCCN1SSN1CCCCCC1=O,2,2.020561885,O=C1CCCCCN1SSN1CCCCCC1=O
9757,0.9965234382816404,0.9379339262501284,0.0280409350937271,0.0212427206474219,0.4636662870461017,0.0783445420770529,0.1429066314428214,0.0194138528525794,0.3472416444391891,0.4929484495675675,0.009205005846731,0.8528134404040433,0.9064594104907362,0.3572375524803772,0.2688902786482778,0.8269886034701087,0.0288535247636091,0.4479543169801497,0.0404913704854438,0.1403982839662757,0.996667133010676,0.0106740152413517,0.0671416831999851,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.1748346654390168,0.4131881919873424,0.0632108826455413,COP(=S)(OC)Oc1ccc([N+](=O)[O-])c(C(F)(F)F)c1,1,3.12216081,COP(=S)(OC)Oc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
7882,0.5887079119660672,0.7043486985720239,0.0129337476988855,0.4406279905873537,0.2677615743295912,0.0118621935246749,0.0040145915107746,0.0250125125402834,0.3418096992064108,0.406833219773367,0.0103079165089854,1.0,0.6391669325069643,0.3634600156614624,0.1395422652591476,0.9810548524778488,0.0,0.5307617529102959,0.0117347030405344,0.0580192208525609,0.854616343444666,0.0,0.0185966014323345,,,0.0,0.034805033736376,0.4880208633266294,0.3490313953196462,C/C=N/N(C)C=O,1,2.495,CC=NN(C)C=O
7540,0.5761650873650634,0.9362149215397813,0.0217185613333597,0.2680515678802475,0.4013322564103876,0.0,0.066027221164593,0.0097176174564247,0.3488746205724275,0.4583451240858678,0.0491308074672149,1.0,0.6891166827148242,0.3596124196639606,0.1916006046923182,0.9613789239019354,0.0166634629589606,0.4994441800387971,0.0197051058709433,0.0491410043262467,0.855902072571816,0.0179449798006093,0.0311790700173665,,0.0512502846513989,0.0030418257338603,0.2040017839211262,0.4879707606246193,0.1840572968958515,Cc1[nH]c(=O)n(C(C)(C)C)c(=O)c1Cl,2,2.105345853,Cc1[nH]c(=O)n(C(C)(C)C)c(=O)c1Cl
643,0.9958098620058876,0.9400791811968916,0.0388487499752568,0.0313309766962586,0.576699814120849,0.066275614612174,0.2091796644248104,0.0358601915686096,0.3467072639921339,0.4241147877794525,0.0197823962175663,1.0,0.8292580510468617,0.3570383743641411,0.3187961832849867,0.8464661111513955,0.0442683201752075,0.5012585714513982,0.0382572152080601,0.0973498545701794,0.995351557329488,0.0802353291363143,0.0812172440433016,0.3457544204600929,0.3202541651538545,0.0280483746175253,0.5908965456594102,0.413207911629438,0.1068958609410721,CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(C(=O)c3c(Cl)cccc3Cl)c3ncc(Br)cc23)c1F,2,2.360732816,CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2cn(C(=O)c3c(Cl)cccc3Cl)c3ncc(Br)cc23)c1F
5959,0.6024043307050946,0.941791694657177,0.0823690096795265,0.0320192011667971,0.5666080139086783,0.1089056163300579,0.1359995739044243,0.0445598829166336,0.3449565718773137,0.4706154861676502,0.0217624737713825,1.0,0.7587288345853843,0.355949841121471,0.3103308733605356,0.846100636268004,0.0511997938734351,0.5343290722072755,0.08376286345432,0.07069026762823,0.855658810844657,0.0463769057423969,0.0917624930979867,0.3238078013345665,0.1865804745636697,0.0197434211664248,0.1745704720118868,0.4878236837863334,0.0742392678985975,O=S(=O)(O)c1ccc2c(N=Nc3ccc(S(=O)(=O)O)c4ccccc34)c(O)c(S(=O)(=O)O)cc2c1,3,1.953064296,O=S(=O)(O)c1ccc2c(N=Nc3ccc(S(=O)(=O)O)c4ccccc34)c(O)c(S(=O)(=O)O)cc2c1
1613,0.5740449709762052,0.7258919218399096,0.0116946099487321,0.2746550965251104,0.4368460807199833,0.0235816948864559,0.0072271959131795,0.036560109782323,0.3490396853168391,0.3896238236285212,0.1040259471271974,1.0,0.5110221161270321,0.3607741227846903,0.1266809298923951,0.9673097297887112,0.0,0.4118963560587981,0.0106104416228156,0.0545211208581261,0.8565471571800101,0.0145902112202397,0.0198211653963151,0.1222182684672862,0.0140064392381388,0.0353451091397897,0.0348393100914932,0.4879542308095355,0.0819830999920408,CCC(=O)OC1CCC(N2CCCCC2)CC1,2,2.082384572,CCC(=O)OC1CCC(N2CCCCC2)CC1
3380,0.5769730262442174,0.7069582232085133,0.0264771670064728,0.334805239387094,0.238286411496581,0.0118621935246749,0.00525929044274,0.006034055035829,0.3252551146339726,0.3744758724462669,0.0095658209163945,1.0,0.7195255179302908,0.3621929813067952,0.2093133978887214,0.9748980883042798,0.0058633814946676,0.5050739020215749,0.0240225570661446,0.0,0.855639565667189,0.0,0.0167241448637522,0.0182557251738753,,0.0,0.034805139645918,0.4880207477505726,0.3501974422392534,N#CCC(N)=O,2,1.419532394,N#CCC(N)=O
3409,0.5815750197050613,0.7458793594612808,0.0170787228567469,0.2961100213874724,0.3574748821040365,0.012180793724421,0.0660688520542126,0.0050394769050991,0.3473414481957793,0.4415102120824895,9.134120781371808e-05,1.0,0.8082661720263407,0.3574462742241938,0.372388412345651,0.9507688337188994,0.0048868076169572,0.5250084864919777,0.0154954113611465,0.0485116829857878,0.9952007595864256,0.0154168328399009,0.0296661441749273,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.204010571455037,0.4852884797976154,0.1141622607017203,O=[N+]([O-])c1ccc(Cl)cc1Cl,2,2.448247389,O=[N+]([O-])c1ccc(Cl)cc1Cl
7123,0.5752764394409471,0.7124794232679099,0.0213860131831588,0.2791891469461673,0.4249563039930407,0.0118621935246749,0.0092896119951215,0.0173051746915155,0.3491633144451542,0.3940626835071951,0.0563790003980231,1.0,0.5810252125295093,0.3586797307174564,0.17258604579007,0.9572964535241816,0.0,0.5549001267483247,0.0194033871518111,0.0535412712912972,0.8556466169586857,0.0126890169052664,0.0260193922418566,0.1029865588728911,0.017271424783737,0.0276220444659965,0.0348052234464957,0.4880204378393051,0.2368062103895592,O=C(Nc1ccccn1)NC1CCCCC1,2,1.7969468219999998,O=C(Nc1ccccn1)NC1CCCCC1
3426,0.5740560742127487,0.7510370330943965,0.0116946099487321,0.2632725599112741,0.4275056238635495,0.0235816948864559,0.0662859459422497,0.0237093723668372,0.3490629668872216,0.3964314936601178,0.0263595129301876,1.0,0.6967305887068466,0.3574379016174087,0.2562699053128848,0.9509879786495382,0.0048004116184471,0.3851326764623988,0.0106104416228156,0.0,0.8556670355442445,0.0240207541251622,0.0312352431017358,0.1113405471264513,0.0661023255532077,0.0101017490821426,0.2040149844322524,0.4880100120098501,0.0867868582602952,CC1COc2ccccc2N1C(=O)C(Cl)Cl,3,1.619224246,CC1COc2ccccc2N1C(=O)C(Cl)Cl
5355,0.5828566590842572,0.7073252421146199,0.045119657950474,0.3215151907159037,0.379486730617452,0.0608265859153007,0.0036810347982061,0.0370617421720005,0.3468281024248692,0.3891378804156061,9.134120781371808e-05,1.0,0.7160360981276103,0.364000481550625,0.1826959622645788,0.9826901762481124,0.0100978095582776,0.498861387711847,0.0409367647851151,0.0,0.9953603065496718,0.0,0.0551438918012291,,,0.0,0.0350416461016995,0.4847040852512995,0.1910154661600915,O=[N+]([O-])OCCOCCO[N+](=O)[O-],2,2.354491715,O=[N+]([O-])OCCOCCO[N+](=O)[O-]
9182,0.57472207583895,0.9378653543196748,0.0228230962608127,0.0307404489268061,0.4448483406634463,0.0448711045117825,0.1357305238641788,0.0184584010264573,0.3516094547316056,0.5717503309253136,0.0205244918101572,0.8283917353205132,0.8269804967157287,0.3586767474384508,0.2679785204627621,0.8698218515923565,0.007764696462892,0.4895727547252679,0.0242308866579263,0.0,0.8551145723472117,0.0181055276248427,0.0571993384003153,0.0449276590589537,0.0479013483916122,0.0035123978125444,0.2040193913648874,0.4881069680621709,0.0698752202416509,CCOP(=O)(OCC)Oc1nc(Cl)c(Cl)cc1Cl,1,3.394092214,CCOP(=O)(OCC)Oc1nc(Cl)c(Cl)cc1Cl
239,0.4400897099188432,0.7059487009593538,0.00730814149132,0.2705549871869253,0.3997073940950351,0.023439002723562,0.0079010465337866,0.0134201716986649,0.3415588756451404,0.3221275174816521,0.0379892600421372,1.0,0.4758212299714663,0.3602450812855926,0.1341610678718666,0.9646776163672824,0.0,0.3731581704034485,0.0066306280418814,0.0,0.853519123598423,0.0103605389184842,0.0129226876367582,0.1017606829483459,0.0048356959214902,0.0181379443109865,0.0347622497452593,0.4881904923600032,0.0,C=COCC1CCC(COC=C)CC1,3,1.496948676,C=COCC1CCC(COC=C)CC1
5202,0.5769813237109875,0.7051382186557301,0.0143549951503394,0.3170774429358705,0.3198848875664945,0.011719501361781,0.0039869533148985,0.0382214061728041,0.3252569145604087,0.3182608602898151,9.134120781371808e-05,1.0,0.6149104575102321,0.363208884955197,0.155055727062716,0.980938288840279,0.0,0.4962362747199167,0.0130241913758732,0.0572634389105794,0.8532393609161625,0.0063445084526332,0.0195297559820968,,,0.0099345612458998,0.0347525441868571,0.4882403614458785,0.270044321232459,N#CCN1CCOCC1,2,2.03,N#CCN1CCOCC1
12262,0.442253561077562,0.9363558688247856,0.0147667214315406,0.251845226055138,0.2960039896622891,0.0244962839219488,0.0660769362436832,0.0221302043569909,0.3472854549215071,0.4207635027064232,0.0175001808613381,1.0,0.7179401516282651,0.3614257010554971,0.2369344222330571,0.9696292326157724,0.0107630796234188,0.5846577930654936,0.013397747885275,0.0,0.8556582427720829,0.0,0.0222859039085492,0.0064543735329626,,0.0,0.2040105866752717,0.4879530759661449,0.0,CC(Cl)(CCl)C(=O)O,3,1.2927986,CC(Cl)(CCl)C(=O)O
9337,0.5772621263711042,0.7753726023548403,0.0312318137730358,0.3050711016663133,0.466165444181568,0.0118621935246749,0.0077896106940472,0.0247974386794916,0.3472024618974957,0.4711239179004612,0.048388711874624,1.0,0.6512007693591111,0.3598600951712661,0.1851479649596247,0.9633692593829932,0.0,0.468315200686813,0.0283364163718323,0.1183849602162812,0.8560651038639401,0.0442479122276468,0.0457169601427707,0.0917568570590446,0.0493298802828691,0.0149553622241285,0.0348250951777498,0.487969894498897,0.2658292176338866,CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O,2,2.376346071,CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O
3290,0.4422912661878015,0.7352761800684326,0.0184207921772006,0.2657131827871936,0.5018555689687674,0.0362157852837298,0.0077828974973784,0.0235997855999718,0.3491239806046537,0.4006262223956904,0.190130031751971,1.0,0.4483576668112079,0.3605797194376336,0.1106094181841015,0.9661639518657238,0.0060587090966886,0.4124941523664254,0.0167130619062157,0.0280895348853616,0.8565497652261794,0.0166750357136659,0.0185820203161653,0.1652331958509844,0.0512502846513989,0.0060459814369954,0.0348409621748373,0.4879419108738154,0.0,CCCCCCCCCCCC1CC(O)C(CCCCCC)C(=O)O1,2,2.005640067,CCCCCCCCCCCC1CC(O)C(CCCCCC)C(=O)O1
2372,0.4397737232682559,0.9378004306441076,0.024026603852016,0.2435454906886006,0.5384497963271074,0.0379022711918217,0.0111012351113645,0.0335517469604203,0.3490781977869334,0.2963238968107945,0.1619811408124982,1.0,0.4536523464550955,0.3573509413035986,0.1347243989763238,0.9505552294557554,0.011618231437381,0.5909381365091009,0.0217991774573013,0.0,0.7122766696118357,0.0706185412242019,0.0171734930805421,0.3256789875730791,0.0959722664401061,0.0727186811885238,0.0347543719304542,0.4882589765904741,0.0,C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC[C@@H](O)C(C)(C)O,0,4.619767217,C=C1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)CCC(O)C(C)(C)O
12218,0.5750393356711878,0.7522721316941173,0.0202102179378055,0.287371767463948,0.4161160381753847,0.0360730931208359,0.0109711649766292,0.0246695102077275,0.3524287245247728,0.4434893263910384,0.0287893285198262,1.0,0.6080663007311323,0.357225820748211,0.2003992592949551,0.9498819767358216,0.0,0.3871813043834408,0.018336595966308,0.0832601366526176,0.8541080323731574,0.0381448929430475,0.0253583544691201,0.1079727623779402,0.0654095241471157,0.0240754052637344,0.0347845078365192,0.4881564813705068,0.0771377854523041,C/N=C(\O)Oc1cccc2c1OC(C)C2,0,3.682982076,CN=C(O)Oc1cccc2c1OC(C)C2
4050,0.4423269455608887,0.9378591459987254,0.0177200657178487,0.0157232151541729,0.4083604659883871,0.0459661554626285,0.1437061384482462,0.0319487249055185,0.3490842052682059,0.4087286300445245,0.0307410671113289,0.8926151677583576,0.6881934761483905,0.3637352732789157,0.1733609314231288,0.823500560037646,0.0056513233957859,0.4107876512032717,0.0402147949929059,0.0,0.8565496856987201,0.0,0.0448967194372117,0.0194178696575953,,0.0,0.17491615126326,0.4879281677616071,0.0,CCOC(=O)CSP(=S)(OCC)OCC,2,2.393699611,CCOC(=O)CSP(=S)(OCC)OCC
6424,0.5751612184219554,0.7661360956347764,0.0307844573328846,0.3166116258375004,0.4602817042659897,0.0479352866455109,0.0116747858833817,0.0227426654526389,0.347291663261451,0.4621222402174414,0.0199652727488814,1.0,0.6421661306078376,0.3565538372220581,0.2537960353996345,0.9466301548957384,0.0113135855595567,0.4199283179800628,0.0279305328568093,0.0822802870857886,0.8559208553205648,0.0409356629518372,0.0382716250685523,0.169164013147967,0.1284971402685741,0.01545166864778,0.0348506043267464,0.48790421364546,0.0728253457275052,CCn1cc(C(=O)O)c(=O)c2cc3c(cc21)OCO3,2,2.696868734,CCn1cc(C(=O)O)c(=O)c2cc3c(cc21)OCO3
4431,0.1291508347436707,0.7339416460081186,0.0,0.2583841365107533,0.3404179848404487,0.0,0.0085279723098299,6.257541731269304e-05,0.3543865959429935,0.220348881639739,0.0599066018296624,1.0,0.3578440242395344,0.3596047540255815,0.0947694261449321,0.9615808152518271,0.0,0.6798010707476114,0.0,0.0,0.4480492726788602,0.0195360195360195,0.0,0.0659836393778577,0.0512502846513989,0.012091962873991,0.0021091980782949,0.7895888995585616,0.0,CC1CC(C)C(C)C(C)C1,3,1.14692137,CC1CC(C)C(C)C(C)C1
946,0.1296947405777233,0.5093754335764791,0.0,0.3059850414605864,0.2904098105702824,0.0,0.0086587831765656,6.257541731269304e-05,0.3415587539033361,0.2210993197606872,0.0379892600421372,1.0,0.3685074857279567,0.3594202048655602,0.1163079320869621,0.9606781841865764,0.0,0.6667619845083331,0.0,0.0,0.4338286527550536,0.0,0.0,,,0.0,0.0021415511416862,0.7892934559420255,0.0,C=CCCCCC=C,2,1.602691004,C=CCCCCC=C
10223,0.4440875840508349,0.7699237716165941,0.0503493735030384,0.2820477200689991,0.540610695694373,0.0707068755253671,0.0120615146529095,0.0230998792765356,0.3488175585567871,0.4885220159679641,0.0190403006249754,1.0,0.5758524152143912,0.3565475486494309,0.2730378187364764,0.9464264856702372,0.0454249953976039,0.406562780777506,0.0456816508324203,0.0,0.8585112019038869,0.0506547867798778,0.0497924793852889,0.3012918512133613,0.3445980486591348,0.0176455514421077,0.0349193133763833,0.4876852946590894,0.0,CCOC(=O)C(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O,2,2.6867660360000003,CCOC(=O)C(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O
12804,0.4422527464458614,0.7268154779182656,0.0147667214315406,0.2778479206360159,0.3345486504632187,0.0244962839219488,0.0072472748288053,0.0112589689847476,0.3473336254860913,0.3960089961334906,0.0584224106444807,1.0,0.4827784193909291,0.3607407787184027,0.1098317937321032,0.9670076301675188,0.0059250464290919,0.5805696058596501,0.013397747885275,0.0,0.8556552297056753,0.0,0.0112591992271959,0.0508803414741729,0.0145070877644708,0.0,0.0348385415221508,0.4879530419696732,0.0,CCCCC(CC)C(=O)O,2,1.848739056,CCCCC(CC)C(=O)O
6794,0.5741480527772029,0.749166310339011,0.0184524634296007,0.292689917019013,0.4479931276560464,0.0354438884111308,0.0109852803433675,0.0251750453198022,0.3488911116705369,0.4002863897991725,0.0484803835295788,1.0,0.578736531527871,0.3572047277514065,0.1928117821142267,0.9498140992418644,0.0060587090966886,0.3954336040210076,0.0167417970223235,0.0832601366526176,0.855859879678612,0.0287395811834918,0.0255249989704183,0.1379492000919614,0.0841173820100242,0.0081038343200477,0.034818028789638,0.4879711635393086,0.074007143972294,CCCC(=O)c1ccc2c(c1)OC(C)C(=O)N2C,2,1.849145535,CCCC(=O)c1ccc2c(c1)OC(C)C(=O)N2C
12769,0.5959617486655848,0.9368252807690292,0.0283220174587778,0.2666030677566487,0.5031562925231587,0.0460870040075247,0.0115263585234207,0.0411945531883664,0.3527071647632346,0.3986024592786958,0.0375115899470802,1.0,0.6377838030492085,0.3567641480381326,0.2122291774725569,0.947656886875159,0.0057442031551818,0.3764207899185618,0.0256963775794256,0.0524669262256692,0.855827068632023,0.0697774588230671,0.0478123073507968,0.1654618534447718,0.0336417009830163,0.035420048746175,0.0348183048147317,0.4879859223004498,0.1616268911116337,CCOCC1COC(Cn2cncn2)(c2cc3ccccc3o2)O1,2,2.51766558,CCOCC1COC(Cn2cncn2)(c2cc3ccccc3o2)O1
3731,0.4542384726131352,0.9361318409262496,0.0146162829826401,0.2631872349266542,0.4591562426342546,0.048369475748953,0.0076137368988181,0.0227106493155048,0.3524195929874597,0.275822986637814,0.1542654004753689,1.0,0.4747648153600111,0.3605023067646263,0.1004989814006401,0.9658686243912704,0.0,0.5563132044344974,0.0132612560837628,0.0,0.8677453936898024,0.0,0.0257729388435383,,,0.0,0.0356194835309512,0.4829891979527227,0.0,CC(C)(C)OOC(C)(C)CCC(C)(C)OOC(C)(C)C,3,1.463018982,CC(C)(C)OOC(C)(C)CCC(C)(C)OOC(C)(C)C
1847,0.5769772291471333,0.9379811365553528,0.0107009244046794,0.2528599292170395,0.5306495785361439,0.0,0.0126247292486012,0.0248638098914518,0.325394844539789,0.3382403849946085,0.0788555612468242,1.0,0.4493620078577787,0.3558330952135826,0.1676987489849623,0.9431379185815042,0.0053748415262029,0.5033797735458586,0.0097088773549325,0.0858951583658691,0.7231032353052971,0.0208601163312768,0.013122358100971,0.2702981369552255,0.0502005168008792,0.0112819549522427,0.0177829980149179,0.5348755481308334,0.085173801702258,CC(C)=CCN(CC=C(C)C)CCC(C#N)(c1cccc2ccccc12)C(C)C,2,2.686411692,CC(C)=CCN(CC=C(C)C)CCC(C#N)(c1cccc2ccccc12)C(C)C
286,0.442805142653937,0.9401358487486002,0.0208238484530572,0.0157007769823138,0.4086797668904439,0.0432109831467479,0.1437071371278602,0.0328853051668337,0.3467421901130527,0.3856927246399727,0.0307410671113289,0.8875647631820426,0.7076000174235096,0.3637467136989411,0.1790595483768554,0.8234918161338595,0.015415639133774,0.5148375398974995,0.0460408397837682,0.0251673370741379,0.8550790735608318,0.0,0.0511682872502408,,,0.0,0.174916808299069,0.4879582448633522,0.0,CCOP(=S)(OCC)SCS(=O)(=O)CC,0,5.386772357000001,CCOP(=S)(OCC)SCS(=O)(=O)CC
2492,0.5754921537409692,0.9411147093440426,0.0548941982224509,0.0938485244161707,0.6239756135171735,0.0727169548932475,0.1391478420954979,0.1193620690313521,0.3489048941835245,0.4175114967671234,0.0650616838952911,1.0,0.7223615002425824,0.3566589389129154,0.2611145648541476,0.8350173951109449,0.044073077061239,0.4564974208964036,0.0861550618702968,0.2727016442235641,0.8562022375176558,0.2418143265896394,0.1066134680569905,0.3735397101525048,0.1547429289111317,0.1652550301361575,0.1753854066536446,0.4879708511288418,0.175551691224949,CN1C(=O)C2(Cc3cn(C45CC67SSC(CO)(C(=O)N6C4Nc4ccccc45)N(C)C7=O)c4ccccc34)SSC1(CO)C(=O)N2C,1,3.977,CN1C(=O)C2(Cc3cn(C45CC67SSC(CO)(C(=O)N6C4Nc4ccccc45)N(C)C7=O)c4ccccc34)SSC1(CO)C(=O)N2C
12409,0.996523612832507,0.9361523759011694,0.0158118727607434,0.2754045662020294,0.4855021497404159,0.0443065588501541,0.0109823449222381,0.021666548599402,0.3524257781692947,0.4651710771466826,0.0194215811479027,1.0,0.7087761765025518,0.3572495258537466,0.2583561837307348,0.9501034120088184,0.0116527067245972,0.3996121784840878,0.0143460067168333,0.0271096853185327,0.9966178587774714,0.0511720060777569,0.0448648453472836,0.1666996956150349,0.0596824975372054,0.0212463502905193,0.0608763351112416,0.4131883842541534,0.1831680435689296,CCOc1nn(-c2cccc(C(F)(F)F)c2)c2ncccc12,2,2.487527227,CCOc1nn(-c2cccc(C(F)(F)F)c2)c2ncccc12
10051,0.5747784686002777,0.7571877337411654,0.0179457233911993,0.2766551879480297,0.5565618533928162,0.011719501361781,0.0122633194279977,0.0365808373599204,0.3490693149024084,0.412663101503915,0.0372471644495463,1.0,0.5225488773491921,0.3562892383509397,0.213837095914642,0.9454461792815873,0.0,0.3800625136022842,0.0162820351645983,0.1052729066219655,0.8556765766412671,0.0462941506199855,0.026966033504511,0.386087484432405,0.09257882703345,0.0371751409425197,0.0348071916629938,0.488009038049001,0.0811213874548514,O=c1cc(-c2ccccc2)c2ccc(OCCCN3CCC(c4ccccc4)CC3)cc2[nH]1,2,2.642039911,O=c1cc(-c2ccccc2)c2ccc(OCCCN3CCC(c4ccccc4)CC3)cc2[nH]1
13318,0.57423142753468,0.7403457914663267,0.0085908272135236,0.269595966314098,0.4257305240118014,0.023439002723562,0.1358647216970677,0.0311742791192246,0.3490530579648191,0.4551944536785876,9.134120781371808e-05,1.0,0.641715841507988,0.3570604645017154,0.2289719969565178,0.8452671123508636,0.0,0.4198474900471376,0.0193207736930011,0.0616637058756298,0.8541645461428377,0.0272792281255062,0.0258733765718403,0.1355510272095801,0.0305022958324329,0.0126407582727362,0.1745121571830837,0.4882032439053396,0.077363315991921,CN(C)C(=S)/C=C/c1ccc2c(c1)OCO2,2,2.422,CN(C)C(=S)C=Cc1ccc2c(c1)OCO2
7990,0.5760794688363904,0.735622897034266,0.0233456719254141,0.1174198779761268,0.4329086270025587,0.0356930943030305,0.135688824670291,0.0468162908903085,0.3489073424176269,0.4890742198921462,0.0292568759261472,1.0,0.7143101355566612,0.3618516439745122,0.1954759155969569,0.8489163432773988,0.006048062309157,0.5371170107139913,0.0393563333991846,0.1344233990455905,0.8569069140983292,0.0063445084526332,0.0451934729410537,0.0534359083917674,0.0140064392381388,0.0577145853858713,0.1745106221032386,0.4876656993035589,0.1507146020709965,CCCC(=O)N(C)C(=O)O/N=C1\CSCCS1,2,2.14,CCCC(=O)N(C)C(=O)ON=C1CSCCS1
9060,0.5750389968328029,0.7160874375858615,0.0165561471921455,0.3513203113211648,0.3718026768660517,0.0243535917590549,0.0109561418047702,0.0184991019001154,0.3524285655071233,0.4425719514062086,0.0103079165089854,1.0,0.6007696603693202,0.3572187787822105,0.1942467052250523,0.9498765891495664,0.0,0.4600365719125105,0.0150212819453673,0.0308318529378149,0.8539737215810284,0.0125062767852494,0.0185119236002008,0.0745476722007912,0.017271424783737,0.0060459814369954,0.0347782771447989,0.4882160372691011,0.0962572287849666,C/N=C(\O)Oc1cccc(C)c1,1,2.573550422,CN=C(O)Oc1cccc(C)c1
10093,0.5815815684603154,0.7473366128007222,0.0482036461529325,0.3350658075172958,0.4820379251605429,0.0593441834973329,0.0110565876903231,0.0172333235558341,0.3468394281330273,0.4735834686096585,9.134120781371808e-05,1.0,0.6815547856828108,0.3572542653462575,0.2796216341574728,0.9500136593901816,0.0168599163552062,0.4584757567592173,0.0437348467161149,0.0265388823119662,0.995201859478343,0.0188198835219952,0.0486990045201921,0.175497220969435,0.0806890550555168,0.012091962873991,0.0349653087779178,0.4852840714267897,0.1058290969347509,NC(=O)Oc1ccccc1C(=O)Oc1ccccc1[N+](=O)[O-],2,2.082414806,NC(=O)Oc1ccccc1C(=O)Oc1ccccc1[N+](=O)[O-]
4038,0.44300663508995,0.9378628078457002,0.0348898434252459,0.0243852804624285,0.4515658751500108,0.0808422639966082,0.1391439156408496,0.0451701942955818,0.3488773846598378,0.4612234684600327,0.0377457108392592,0.8407359820825344,0.675175134673278,0.3619474519507593,0.1716116567313193,0.8419497369622987,0.0238083328256828,0.409529754507783,0.0442664463641098,0.0622072743309023,0.8569530126668575,0.0,0.0565239870793713,0.0489268858153531,0.0239506741958061,0.0,0.174577111167765,0.4878635238220591,0.0,CCOC(=O)CC(SP(=O)(OC)OC)C(=O)OCC,1,3.298681767,CCOC(=O)CC(SP(=O)(OC)OC)C(=O)OCC
1630,0.6089619799743449,0.7641307493221706,0.0465211108691779,0.1140115205353162,0.5410333499545404,0.0,0.1358736792305267,0.0407063917541088,0.3490856937286672,0.4343548629279986,0.038731355634728,1.0,0.6704246790494368,0.3569443139380417,0.2607581620234411,0.8450291950322343,0.0,0.4986970653124027,0.05235178965895,0.0981033667836749,0.8556895653193849,0.0706015150069788,0.0673051441318859,0.2983891981975212,0.135836931736086,0.0393659903023826,0.1745125560445354,0.4880195859906688,0.3421370431482701,CCCc1c(Cc2ccc(-c3sccc3-c3nn[nH]n3)cc2)c(=O)nc2nc[nH]n12,1,3.144559679,CCCc1c(Cc2ccc(-c3sccc3-c3nn[nH]n3)cc2)c(=O)nc2nc[nH]n12
9281,0.5751739289887674,0.9412042691170296,0.0388843801342069,0.031578234845771,0.4471063241567385,0.031755022492757,0.1359127074568676,0.0136102297884916,0.3468622870588462,0.4329307955723535,0.0277482026646801,1.0,0.7279631142636795,0.3574441216487467,0.2266926522586275,0.8463993484366211,0.0099489743934044,0.4083580109789478,0.0382895422136814,0.024880933399369,0.8558125405126863,0.0344025054263631,0.0448197211023208,0.0788778801163004,0.0405249852132854,0.0184641829943702,0.174549957193568,0.4879306235730308,0.2003901649641751,Cc1nc(NS(=O)(=O)c2ccc(N)cc2)oc1C,3,1.426971779,Cc1nc(NS(=O)(=O)c2ccc(N)cc2)oc1C
10294,0.5756372008986193,0.7324605436964458,0.0061758942180169,0.11846212381922,0.4066224083028363,0.0,0.1356451584986563,0.0292871890655657,0.6192057067534527,0.3172268710498757,0.0090066018551187,1.0,0.5865944268065878,0.3572461223972348,0.229431746719825,0.8493939850436455,0.0,0.4932010031473897,0.0146908281101273,0.0824307759847173,0.7181017787333899,0.045322952318574,0.0210510294275169,0.1164148566870481,0.0239506741958061,0.0629931031184583,0.1745016955440789,0.5352843198632019,0.1921246906908232,c1ccc([C@H]2CN3CCSC3=N2)cc1,1,2.629022878,c1ccc(C2CN3CCSC3=N2)cc1
1362,0.5731473928330095,0.9376443700423068,0.028021140560977,0.0212056546540793,0.4448510033598097,0.0459661554626285,0.1429125626133203,0.019454453114988,0.3490526041431689,0.4345614496032172,0.0295314241124171,0.8686978829789838,0.7211421405450484,0.3572544641700343,0.2052129895930115,0.8269966444055451,0.0125181955231511,0.4156254143985376,0.0404734110378764,0.0311036371654511,0.8565896353995546,0.0094099417609976,0.0436471066839235,0.0776942151755383,0.0456588129002588,0.0060459814369954,0.1748346766126749,0.4879274128237097,0.0594137964428076,COP(N)(=S)Oc1ccccc1C(=O)OC(C)C,0,3.762367921,COP(N)(=S)Oc1ccccc1C(=O)OC(C)C
2305,0.443076200596237,0.7391476300028821,0.0428987113759179,0.2597454206508014,0.6795944107537717,0.0950986764184228,0.0088197402986007,0.0613667613291945,0.348870517199891,0.4125860282243745,0.52154382233225,1.0,0.4476121193811358,0.3608992427041074,0.1111871603275682,0.9679069722294428,0.0242348363867545,0.4141045376903179,0.0389217147680537,0.0842686046560849,0.8572310031728868,0.0246797167088536,0.0505423654051825,0.0,0.1029547416117872,0.0173255113855185,0.0348857503526999,0.4878631498270249,0.0,CCCCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCCCCC)[C@H]1OC[C@@H](O)[C@@H]1OC(=O)CCCCCCCCCCCCCCCCC,2,2.68285057,CCCCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCCCCC)C1OCC(O)C1OC(=O)CCCCCCCCCCCCCCCCC
6409,0.5741595158014843,0.9409867697895128,0.0402739563332607,0.0319138125385234,0.4896987533013438,0.0444082174570313,0.1359210699454062,0.0526395090369003,0.3456885280870467,0.4213207871059298,0.0453958474279752,1.0,0.666558051745681,0.3572504141981729,0.1776299404369565,0.8463199352553407,0.0099489743934044,0.3763868646117791,0.0395502954329124,0.0550633054280542,0.8557513148713493,0.0283605614858433,0.0500805363014527,0.1544508594120319,0.0562755487149115,0.0333351560156025,0.1745509709762573,0.4879302938656906,0.1597117746938237,CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC,2,2.118332146,CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC
1963,0.9965231606108996,0.9361513130776524,0.0173558463152477,0.2753846231755837,0.4376266312077113,0.032587057488373,0.0109330356991013,0.0097176174564247,0.3530984587798648,0.4652825277190406,0.0194215811479027,1.0,0.6869840731388934,0.3572241251096136,0.2408656330749352,0.9500231742280196,0.0116527067245972,0.490051644072694,0.01574684362709,0.0768715521172709,0.9966166658470424,0.0268670074101802,0.0367044125313997,0.1190325779680618,0.0299713482818298,0.0161187401018391,0.0608763092263155,0.4131885643787777,0.2198118507602854,Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1,1,3.395634377,Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1
1691,0.5736077886082598,0.739922484386845,0.0115204180605316,0.298037106885519,0.3572695715603583,0.0118621935246749,0.0660272130537279,0.0065424448688931,0.3417754270324106,0.3920435501885186,0.0103079165089854,1.0,0.6708823503677094,0.3572030484194787,0.246954206891942,0.9497486298824488,0.0,0.5647535435984883,0.0104523984842226,0.0468537340731906,0.8546118163351468,0.0161929921688284,0.0180293119261312,0.0845022870026614,0.0239506741958061,0.0052359735152472,0.2040017826578217,0.4880209173648341,0.1111027434705801,Cc1cc(Cl)ccc1NC=O,2,2.478174911,Cc1cc(Cl)ccc1NC=O
5219,0.574062533218034,0.7563889297770904,0.0147983926839406,0.2858934321975135,0.4170341612464844,0.0237243870493498,0.0111486964992347,0.0230663866096818,0.3489242325067525,0.3958705169651441,0.0389142321660431,1.0,0.5772964697071787,0.3570662153158413,0.2103291290125065,0.9491195514329176,0.0,0.532405539485274,0.0134264830013828,0.0264315859727644,0.8558486316122674,0.0551843811457924,0.0191490848438761,0.1211953901937062,0.0823457121221682,0.0215504554975786,0.0348149743466768,0.4879716171930655,0.0912862261506086,CCC(C)N1C(=O)c2ccccc2C1=O,2,2.238,CCC(C)N1C(=O)c2ccccc2C1=O
5702,0.5740441865976094,0.7372153252326581,0.0080405392030721,0.2833919889668384,0.446231637476832,0.0118621935246749,0.0112107332503689,0.0307100056918795,0.3491358352516854,0.3317670927798592,0.0489479309358998,1.0,0.4905982651534787,0.3570299142884129,0.1573551278750346,0.9489609806464768,0.0,0.527886016476731,0.0072951276018749,0.0788598696875672,0.8556437524646906,0.017900188080396,0.0131731949731023,0.1521521745766489,0.0391923478606474,0.0232531462657987,0.0348050588030029,0.4880210999922484,0.0762442005302782,Cc1ccc(C(=O)C(C)CN2CCCCC2)cc1,2,2.228446381,Cc1ccc(C(=O)C(C)CN2CCCCC2)cc1
13178,0.4424216535945859,0.7276851562607779,0.0140659949721886,0.2835641254966933,0.3259122371977799,0.0353011962482369,0.0064951170723266,0.0186257590647555,0.3491797293027134,0.4316330499454321,0.0468031931243459,1.0,0.5781563482041545,0.3614153226710483,0.1850709906948731,0.9702507943797126,0.0,0.4432277290863146,0.0127619834413893,0.0280895348853616,0.856629734595236,0.0382919508350925,0.0193571397549358,0.0565886558002029,0.0274166778706938,0.0214905175623791,0.0348466002957155,0.4879509407839349,0.0,O=C1OC2CCCC1O2,3,1.342,O=C1OC2CCCC1O2
2025,0.574892636230208,0.7592623308954446,0.0422415328886161,0.1180113487473343,0.4889588236369968,0.0505363615890956,0.1356451467548416,0.0307874826773449,0.3524454746151425,0.3677641725986422,0.0570002174260827,1.0,0.6605649874706466,0.3578686574903474,0.2054278117310896,0.8493923315529169,0.0,0.5363752236254042,0.047412941577917,0.1532315424442235,0.7156598676082999,0.0333500714273318,0.043337092540492,0.1814512750834167,0.1136291027900411,0.0070247956250888,0.1745016985368591,0.4882607287727671,0.1088991165065292,Cc1ncc(CSCc2cnc(C)c(O)c2CO)c(CO)c1O,3,1.651811506,Cc1ncc(CSCc2cnc(C)c(O)c2CO)c(CO)c1O
6951,0.574064493391744,0.9352104485068988,0.0257606049209208,0.2731984254598621,0.4742911006241416,0.0588828911346929,0.0115057923140712,0.0296129661490849,0.3252456218552686,0.4734399191887157,0.0392804520072678,1.0,0.6202551997084977,0.3565863498251036,0.2272916005238509,0.94683002213652,0.0176556469590065,0.4186920949540381,0.023372425064205,0.0908690051036606,0.8567803975749321,0.0514704013165773,0.0388928587652585,0.1002494056862696,0.056942298091203,0.0191901754672374,0.0348518749055748,0.4879041829170448,0.0638189904407704,C#CCN(C(C)=O)C(=O)Oc1cccc2c1OC(C)(C)O2,2,2.461328918,C#CCN(C(C)=O)C(=O)Oc1cccc2c1OC(C)(C)O2
1336,0.5740453450470968,0.9361547315148236,0.0116946099487321,0.2657555157503753,0.5651412241658127,0.0235816948864559,0.0117617493889399,0.0368804139994916,0.3491095105361869,0.3360903814951847,0.0946431390735713,1.0,0.481146857480635,0.3569653652400921,0.1833180963525634,0.9486487404039052,0.0,0.5053194436198274,0.0106104416228156,0.1096917226253821,0.8556566437609759,0.0286137538017275,0.0202586374466721,0.3666297325695015,0.0596740672962015,0.0340581687278325,0.0348068475471032,0.4880102840156398,0.0397909493983927,CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1,2,2.069731905,CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1
8957,0.4404112537490152,0.7051351207926374,0.0109622122369801,0.0512346779224441,0.3345352372290951,0.0328512176329117,0.6409462110504007,0.0297299743846104,0.3524258177424204,0.5765422376144211,0.0307410671113289,1.0,0.5687384944367522,0.3637467087792403,0.1323214296616947,0.4914258639319783,0.0094566602305212,0.4876006847875309,0.0099459420628221,0.0867105110487778,0.8539334948966152,0.0,0.0264300240460369,,,0.0,0.1399188903735156,0.4882797866118572,0.0,CCO[SiH](OCC)OCC,2,1.863394245,CCO[SiH](OCC)OCC
13160,0.4422694215612375,0.7078513701699358,0.0104119242265286,0.3036448680517603,0.3495909769276073,0.0235816948864559,0.0082426129215199,0.0127756549743119,0.3417159503873392,0.412126866804229,0.0482058353433089,1.0,0.4885847442194082,0.3596653578133964,0.1268238219964547,0.9617404412372428,0.0,0.4139847407901095,0.0094466694204486,0.0265811120099755,0.8565193419428838,0.0,0.0122410448324565,0.0258710025613917,,0.0,0.0348392643006747,0.4879543804313989,0.0,C=CC(=O)OCCCCCC,3,0.83,C=CC(=O)OCCCCCC
9525,0.441566766965741,0.7522811640460624,0.0135157069617371,0.3265125406341712,0.4272736945541076,0.0237243870493498,0.0119203853870362,0.0127717466842961,0.3416233597294308,0.3627467375957725,9.134120781371808e-05,1.0,0.5049266387897957,0.3565041453939027,0.2738558005214087,0.946395331470662,0.0,0.5390256784438143,0.0122627107990158,0.048677497658882,0.854776111187658,0.0188198835219952,0.0115693807297669,0.2109299302519196,0.0575264994862477,0.012091962873991,0.0348146372512365,0.4879716200542162,0.0,O=Cc1ccccc1-c1ccccc1C=O,2,1.870912386,O=Cc1ccccc1-c1ccccc1C=O
8951,0.4416842027126477,0.7281462362562258,0.0135157069617371,0.330204788045023,0.269368765127937,0.0237243870493498,0.0065253092763085,0.011754967018168,0.3470684344446922,0.3697907512907677,0.029998971518738,1.0,0.5453926297511543,0.361299959373979,0.1524673386776728,0.969206529214584,0.0,0.524904009008973,0.0122627107990158,0.0583792032532485,0.855963816112859,0.0,0.0112018542570911,0.0182557251738753,0.0145070877644708,0.0,0.034817051338656,0.4879648048160436,0.0,CCC(=O)C(C)=O,2,1.523386573,CCC(=O)C(C)=O
12512,0.5755053414239082,0.7397285673581858,0.0096557730754765,0.2795279021210385,0.4919300144120286,0.0,0.0660859695763295,0.0120693226691733,0.3543467886331634,0.3406783080898976,0.0563790003980231,1.0,0.5635011577826532,0.3572593230025319,0.2311705247924806,0.9501417740124356,0.0,0.5303295900622635,0.0087606185233742,0.0492196822288101,0.7167045497125145,0.0277177700807037,0.025504340707868,0.2574655409999994,0.0705467826163804,0.0344316258080439,0.2040106081879673,0.5353028598720232,0.1130758589684143,Clc1ccc(N/C(=N/C2CCCCC2)c2ccccc2)cc1Cl,2,1.996622983,Clc1ccc(NC(=NC2CCCCC2)c2ccccc2)cc1Cl
10174,0.5768917387701886,0.744001884295983,0.0373720778321027,0.3395715843800195,0.3614837019612165,0.0,0.0076942570624627,0.0202154927284824,0.3487751876424401,0.4650313733431875,9.134120781371808e-05,1.0,0.7532234171548576,0.3599550444738019,0.2790845305182951,0.9640979660738804,0.0056475573249734,0.5497614989876349,0.0339074370072376,0.0,0.8558564517118633,0.0383171819804594,0.0385393991256537,0.0277427029091172,0.0406773778846502,0.0136170367913481,0.0348153636234433,0.4879683501032329,0.4585526158543053,O=c1ncc2[nH]c(=O)[nH]c2[nH]1,2,1.922094944,O=c1ncc2[nH]c(=O)[nH]c2[nH]1
12150,0.5741831360642735,0.9412300761529698,0.0365565430828005,0.0315778974645316,0.462288458409112,0.0445509096199252,0.1359127614894486,0.0244740613576885,0.3467414136830224,0.4407433043898484,0.0231278433737681,1.0,0.8650681785205075,0.3572277469876732,0.308860767548601,0.8463992971514235,0.0255631697933796,0.5546671473449982,0.036177511179756,0.0,0.8559489827594462,0.0109890109890109,0.0601815648027443,0.0748534228538246,0.0215683802248714,0.0060459814369954,0.2040281960835671,0.4879220548855175,0.1227325740778469,Cc1ccc(S(=O)(=O)NC(=O)NC(=O)C(Cl)(Cl)Cl)cc1,2,2.1579014130000003,Cc1ccc(S(=O)(=O)NC(=O)NC(=O)C(Cl)(Cl)Cl)cc1
2144,0.579836009225956,0.7371040829434188,0.0184089154575506,0.2921029733384082,0.3722492970470132,0.0118621935246749,0.010954710145967,0.0120163777275456,0.3418102060117124,0.3658395542338175,0.0192231771562905,1.0,0.6156990018455409,0.357235881420699,0.2262848808862381,0.949963858209005,0.0059970441622643,0.5344054434141003,0.0167022862376753,0.024338748829441,0.8585740055166887,0.0051802694592421,0.0175963384216206,0.0759714242132235,0.0345428495674741,0.0069812980203296,0.0349008525064346,0.4858977709665147,0.0959720035674917,CC(N=O)C(=O)c1ccccc1,2,1.585290426,CC(N=O)C(=O)c1ccccc1
12004,0.5752157097468651,0.761289254457806,0.0369841049902017,0.1140208398697468,0.5286983259228097,0.0595201599081154,0.135880524000042,0.0403485093107383,0.3472420705217194,0.4462107541786853,0.0360680536554318,1.0,0.7116560074669088,0.3586771382351612,0.2677631249393689,0.8450309434518214,0.0231195008188381,0.276268956672685,0.0527864082900809,0.123962414464952,0.9952018512634496,0.0977294203112142,0.0584888185450218,0.2149893818593192,0.1365478054889552,0.1021629057102176,0.1745175805271715,0.4879009055615126,0.1455375354525202,O=C(Cc1cccs1)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CSC12,2,2.2206268380000003,O=C(Cc1cccs1)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CSC12
8157,0.4431204013398451,0.750897695296726,0.0319364991389378,0.3298347804945811,0.4043760912484916,0.0599401723330797,0.0113232426914049,0.023327531817394,0.3472423190377099,0.4518976429548508,9.134120781371808e-05,1.0,0.58278533690676,0.3569105922337998,0.3334351932693071,0.9483417533831964,0.0177751392872759,0.4859352347673307,0.0289757727052315,0.0,0.8573938972173637,0.0465303918803197,0.0297937367453806,0.1165155871625675,0.0988467927540311,0.0161831913025351,0.0348793643571195,0.4878318784152818,0.0,O=C(O)c1ccc2c(c1)C(=O)OC2=O,2,1.847423494,O=C(O)c1ccc2c(c1)C(=O)OC2=O
2001,0.4422704249172771,0.9356453133619868,0.0227755893822126,0.2530603019401464,0.3732486192499462,0.0371303743192227,0.0081757172565769,0.0230998792765356,0.3473373637291842,0.3954297032342673,0.0569382194592989,1.0,0.519415416755141,0.3599018493959171,0.1326722642386584,0.9629826037656978,0.0059250464290919,0.5804516085564219,0.0206641403710421,0.0525927716032371,0.8556539913368716,0.0109890109890109,0.0170353312317753,0.0301739103348746,,0.0192381951286237,0.034840097761255,0.4879409411511743,0.0,O=C(O)CC1(CO)CCCCC1,0,3.935063676,O=C(O)CC1(CO)CCCCC1
5149,0.5815752004407833,0.7326007604542422,0.0238365763376155,0.2989113765666905,0.3726149874709692,0.024042987249096,0.0660252445833682,0.0103389676999318,0.3468508420700091,0.4280254213971992,9.134120781371808e-05,1.0,0.7694681945163824,0.3572473559204716,0.3295806462814508,0.9500429263451328,0.0100903648996837,0.5244277839180248,0.0216267667606544,0.0774165134533735,0.9952009492285258,0.0084593446035109,0.0293787778083302,0.0832281087273516,0.0239506741958061,0.0060459814369954,0.2040017835253216,0.4852873738831799,0.1049394464210705,O=C(Cl)c1cccc([N+](=O)[O-])c1,2,1.676,O=C(Cl)c1cccc([N+](=O)[O-])c1
4544,0.4399167675873905,0.9679559381650692,0.00365407074566,0.2259460516122148,0.4559035368354713,0.011719501361781,0.066373500965578,0.0266383705861146,0.3540616781987581,0.3763427473881748,0.038883974698345,1.0,0.6651527287974699,0.3585576088854301,0.4014824093181997,0.956042414047958,0.0139772912511046,0.5065790820899422,0.0033153140209407,0.0517788028056728,0.8534781724766523,0.2415894780625757,0.0420578362418858,0.0621388860868567,0.1071078164083419,0.1600721509966337,0.2040473356114008,0.4882403990074622,0.0,ClC1=C(Cl)C2(Cl)C3C4C=CC(O4)C3C1(Cl)C2(Cl)Cl,1,3.732022227,ClC1=C(Cl)C2(Cl)C3C4C=CC(O4)C3C1(Cl)C2(Cl)Cl
4365,0.5740444710185402,0.7477858185816955,0.0049367564678635,0.2654975067898199,0.4827888926004992,0.011719501361781,0.0660274788371161,0.0315426080321279,0.352425573016946,0.3420473715326468,0.0773713700616424,1.0,0.5133734547111553,0.3571891654176213,0.1503754037255704,0.9496041072594678,0.0,0.3796146798753451,0.0044790862233077,0.1008326703613887,0.8536010143550244,0.0200093536607532,0.0198064462671811,0.2113375024118294,0.0737783374074686,0.0224431383440504,0.2040017868218583,0.4882402696564271,0.0629692091848361,CCOc1ccc(Cl)cc1C(CN1CCCCC1)C(C)CC,1,2.862061664,CCOc1ccc(Cl)cc1C(CN1CCCCC1)C(C)CC
12404,0.5769664674381316,0.9378643767152548,0.020380450919456,0.0212424842685603,0.4344537523939814,0.0335766908642588,0.1429066301137678,0.0134201716986649,0.3253591090617636,0.4688409774363554,0.0205244918101572,0.875843727446509,0.7224024037201663,0.3572313686883026,0.224869990961904,0.8269888337691599,0.006668792743928,0.4478452106424948,0.0335410642768628,0.0516521273234071,0.8541185671546351,0.0103605389184842,0.0387651254175799,0.0834185064979168,0.0048356959214902,0.0060459814369954,0.1748346623555651,0.488269559305604,0.0637577427008994,CCOP(=S)(OCC)Oc1ccc(C#N)cc1,0,4.433414575,CCOP(=S)(OCC)Oc1ccc(C#N)cc1
11671,0.441391953047092,0.9375008623776648,0.0067578534808685,0.2419431424739781,0.3634467674371058,0.0118621935246749,0.0093154783308297,0.0064171610508044,0.3418345867277978,0.3192521447926161,0.0489479309358998,1.0,0.4497614344806672,0.3588456872929104,0.137121464666508,0.9578536671652116,0.0,0.5334408935341163,0.0061313553995079,0.0258894014028364,0.8546101821797715,0.0988640588300334,0.005767851514969,0.0943418529746222,0.0239506741958061,0.1591471374616931,0.0348049529848458,0.4880212541472402,0.0,CC1(C)C2CCC(C=O)C1C2,2,1.820792381,CC1(C)C2CCC(C=O)C1C2
9779,0.5735996284528542,0.7547639089488349,0.028385359963578,0.2834122530798492,0.4741634347538421,0.0471442852059115,0.0115360940757885,0.036643692669815,0.3473042007806081,0.4109905253983857,0.0486632600608939,1.0,0.5774603096631387,0.3567547311279966,0.1811335508487068,0.9475837382531496,0.0060587090966886,0.3807978547635996,0.0257538478116412,0.1089163963386844,0.8560164137614382,0.0433205324008477,0.0316155285902194,0.1668335141112751,0.0882903002826941,0.015351097603533,0.0348236704269399,0.487963082956669,0.0576644163776993,CC(=O)c1cc2cccc(OCC(O)CNC(C)C)c2o1,2,2.499679629,CC(=O)c1cc2cccc(OCC(O)CNC(C)C)c2o1
5044,0.5770298639042883,0.7620081143130262,0.0529503751063956,0.2608310327293119,0.4603069499883034,0.0622558629508767,0.0077298150634209,0.0656325477799693,0.3526360657781444,0.435275272606914,0.0363019469481683,1.0,0.7257100908387399,0.3599308867789459,0.2181889755715375,0.9639092360112396,0.0309157481195045,0.5032228535386714,0.0480415222427757,0.0,0.8534810142426283,0.0797086295808121,0.0580943391885123,0.0850178556683512,0.1196864569740547,0.0329480550120589,0.0347786068669779,0.4881999937582175,0.2760373079498575,OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,3,1.42850573,OCC1OC(n2cnc3c(O)ncnc32)C(O)C1O
7049,0.4428047325259632,0.9387972816241772,0.0220748629228607,0.0310046282660564,0.3830637780728049,0.0457856935472754,0.1357380114206936,0.0163332889514558,0.3503531363314799,0.528697453388977,0.0779204664341822,0.8199865885508576,0.5758704204240317,0.361083230034317,0.1175405290102389,0.8697148019018769,0.0188837411442768,0.5597642903112663,0.0235520195398789,0.0,0.8547945861066989,0.0,0.0312612582306607,,,0.0,0.1650834067435554,0.488106969243245,0.0,CC(C)(C)OP(=O)(O)OC(C)(C)C,2,1.883162782,CC(C)(C)OP(=O)(O)OC(C)(C)C
10482,0.4413918665680023,0.7116425933612993,0.0067578534808685,0.3175523011793487,0.3145321247483803,0.0118621935246749,0.0094408786127364,0.0064171610508044,0.3418347134756959,0.3390255420903066,0.0489479309358998,1.0,0.4530308393938337,0.3586126264188698,0.123884987421362,0.9566610698626165,0.0,0.5388361677691931,0.0061313553995079,0.0,0.8546116009488418,0.0,0.0056884112791859,0.0451049125951579,,0.0,0.0348049485081876,0.4880212691168583,0.0,CCC/C=C(/C=O)CC,2,1.624,CCCC=C(C=O)CC
8761,0.5754069213241702,0.9417905578274762,0.0750569092816564,0.0320208553188154,0.6361488938168487,0.1202259526083157,0.1360001618301687,0.0681910631690004,0.3449565404411354,0.4660354018869922,0.0615103368535179,1.0,0.6605628267666902,0.3563719032078707,0.2427320119039231,0.8461016266064912,0.0349885072141461,0.4770455981970962,0.0771286435229251,0.2105229763007479,0.8556635228702112,0.0470312383246462,0.0924485406099209,0.6377811856348562,0.1726189899573703,0.0294198992632292,0.174570496247111,0.4878236837962092,0.0532044254787654,CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)O)c3)C=C2)c2ccc(O)cc2S(=O)(=O)O)cc1,2,2.340108561,CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)O)c3)C=C2)c2ccc(O)cc2S(=O)(=O)O)cc1
2427,0.5752626480614993,0.9377750541700076,0.0322334171301886,0.262757245506494,0.5179706200145215,0.0362157852837298,0.0117704646885801,0.0209140110238597,0.3488760634881754,0.4407160554914436,0.047453617061982,1.0,0.6127182829892746,0.3565816424836476,0.260131104509428,0.946951291010807,0.0114845687697843,0.419336755113357,0.0292451644187424,0.0722409202016254,0.8565913778131102,0.087916774731367,0.0390651413363053,0.292413919408697,0.1738975603272722,0.0350817486773451,0.0348465687671636,0.4879091737015758,0.1056971393923834,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1,1,3.357334358,CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
1804,0.5769788250396581,0.7272765645184446,0.0292721550307804,0.2926298330242162,0.3351379845165776,0.0235816948864559,0.0063619163213085,0.0190579017313425,0.3253640416465289,0.4350911968865422,0.0103079165089854,1.0,0.6830028684841003,0.3612446676292986,0.1956081831891421,0.9701248622236244,0.0117990747112911,0.411754753699934,0.0265584310626604,0.027187367914746,0.8565198617308168,0.0,0.0234932038413839,0.0456037057445697,0.0145070877644708,0.0,0.0348392719658024,0.4879542425868072,0.2139925947481782,CCOC(=O)C(C#N)C=N,2,2.105175626,CCOC(=O)C(C#N)C=N
12464,0.5736152501726222,0.9379418414902586,0.0188285595518517,0.0303664108800301,0.4543065236946655,0.0336788742236962,0.1357341696721856,0.0143741495669862,0.3513523771415869,0.5132155378068383,0.0482058353433089,0.8478152144719443,0.6602964741469484,0.3571317974033437,0.1754835403603462,0.8699370821411775,0.0076890528130231,0.4610706253306462,0.0206066701388265,0.0311036371654511,0.854700889163678,0.0132021622020601,0.0380417271409911,0.0825005609803619,0.0239506741958061,0.0052359735152472,0.2040017875204298,0.4881230776219113,0.061042790372349,CCC(C)(C)c1ccc(OP(=O)(NC)OC)c(Cl)c1,0,3.786385098,CCC(C)(C)c1ccc(OP(=O)(NC)OC)c(Cl)c1
1573,0.5747155242449937,0.7561487046871775,0.005103030542964,0.2880818091853495,0.3907494824112196,0.0,0.0117739257708856,0.0051008047451051,0.3530643678990354,0.3399611108050828,0.0292568759261472,1.0,0.4659131556591614,0.3564957836328957,0.2041559693382258,0.9465083180857392,0.0,0.5223039014351438,0.0046299455828738,0.050673107861276,0.7152374307077627,0.0213227993373366,0.0067914386163756,0.1302529047811016,0.0575264994862477,0.0101017490821426,0.0175680246315786,0.535424091264691,0.0983355547981261,CC(C)c1ccnc2ccccc12,2,2.260484974,CC(C)c1ccnc2ccccc12
4311,0.4399134811153895,0.7286486084380887,0.00365407074566,0.2270829264954627,0.4435060326258773,0.011719501361781,0.2091794312729082,0.0121294814454369,0.3524322370507182,0.3050408885482086,0.0674293429467405,1.0,0.4824179689762511,0.3572485082935052,0.1554582266588156,0.9500431479117304,0.0,0.5007822979893075,0.0033153140209407,0.0233178474462912,0.8533590949233432,0.0051802694592421,0.012512744778891,0.1475132878729733,0.0190096627068851,0.0069812980203296,0.5908965428501508,0.4882403858117207,0.0,CCCCC(CC)COC(CBr)c1ccccc1,1,3.097991275,CCCCC(CC)COC(CBr)c1ccccc1
7599,0.4423132511571672,0.7079251156530977,0.0264296601278726,0.2836369784781866,0.4973054835910027,0.0488498756810038,0.0089586403531611,0.0359490857248238,0.3491079636411803,0.3909549742627105,0.1519575647313776,1.0,0.4696463302967069,0.3591371986853497,0.1141092760719716,0.9592939946031874,0.0060587090966886,0.4137346720497132,0.0239794543919828,0.0280895348853616,0.856519169534445,0.0,0.0237543314343622,0.065934527604705,0.0048356959214902,0.0,0.034842891098777,0.4879328246825712,0.0,CCCCCCCC/C=C\CCCCCCCC(=O)OCC(O)CO,2,2.251086791,CCCCCCCCC=CCCCCCCCC(=O)OCC(O)CO
5018,0.4402821411748465,0.7381872504313841,0.0480532077040321,0.2599921599433034,0.3686470853775571,0.0758045423836435,0.0065123019240349,0.0690744778357842,0.3524252994539285,0.3541329646343363,0.0361190704168532,1.0,0.5678713542842355,0.3613746826986068,0.1217316392631894,0.9699392760496068,0.0373506280921243,0.6893157393849143,0.0435983549146027,0.0,0.7120804779915503,0.0,0.034179012472321,0.0466574788514509,0.0575264994862477,0.0,0.0347824719302833,0.4882574973658665,0.0,OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,3,1.059084502,OCC(O)C(O)C(O)C(O)CO
2939,0.5740471791243953,0.7287756663983846,0.0116946099487321,0.2906394810669363,0.5271994852658181,0.0235816948864559,0.066064885104232,0.037895662698422,0.3491017511936456,0.3982093862232276,0.1145271933033751,1.0,0.5374050677702518,0.3572285462239146,0.1519262762450803,0.9499923335759412,0.0,0.4106189043620288,0.0106104416228156,0.1335915457694328,0.8565194578319737,0.0094099417609976,0.0312297032420482,0.1515556441610391,0.0140064392381388,0.0060459814369954,0.204010583222481,0.4879540534678497,0.047331890213217,CCCCCCCCCCCCOC(=O)Cc1ccc(N(CCCl)CCCl)cc1,1,3.790526567,CCCCCCCCCCCCOC(=O)Cc1ccc(N(CCCl)CCCl)cc1
5221,0.5769658062125409,0.7078246385751827,0.0198301629090045,0.3172682356483242,0.3138858754230306,0.0235816948864559,0.0058912163809317,0.0127756549743119,0.3252514373742563,0.3939640869457232,0.0292568759261472,1.0,0.6282454092083,0.3617628613979385,0.169229601555679,0.9724701652833362,0.0,0.4099186271998932,0.0179917745730141,0.0280895348853616,0.8565176065528212,0.0,0.017764285052797,0.0277427029091172,,0.0,0.0348392605809328,0.487954335865387,0.1183400211477054,CCOC(=O)CCC#N,3,1.177,CCOC(=O)CCC#N
2331,0.5774109856820588,0.9423323453622316,0.0446327124448227,0.0312168388412606,0.4925728781172156,0.0565134231074295,0.1359127928594617,0.0362695667731287,0.3467930041580798,0.4411334039531864,0.0175316273635084,1.0,0.7397919468962381,0.357210280224318,0.2587356194495152,0.8463973442639326,0.0215288199674401,0.446599412705108,0.0435049657872523,0.0817094840792222,0.8573074477688167,0.0363432566475625,0.0578996319031936,0.1231471630828762,0.1081512919044169,0.0221004847858219,0.1745499605017257,0.4868963325615746,0.1671840443790876,Cc1cc(N/C(O)=C2\C(=O)c3ccccc3S(=O)(=O)N2C)no1,2,1.826516651,Cc1cc(NC(O)=C2C(=O)c3ccccc3S(=O)(=O)N2C)no1
2973,0.5759798671278469,0.7403563737798031,0.0189671212811021,0.3379486645292003,0.4458819615830777,0.0,0.0111952798201044,0.0060869999774567,0.3491319918167697,0.3301793823636368,0.0205244918101572,1.0,0.5197230905005888,0.3572052797498261,0.2031602564829407,0.9498874373259732,0.0,0.5982243815591083,0.0172087426590757,0.0497618667987381,0.606635899563337,0.0250125535704988,0.0193100152200463,0.1453533357081172,0.0534730385728846,0.012091962873991,0.0176785946213324,0.5352713630889396,0.2019306559011298,Cc1ccccc1NC(=N)Nc1ccccc1C,1,3.299801378,Cc1ccccc1NC(=N)Nc1ccccc1C
4481,0.5740523361424927,0.9364341897103264,0.0153486806943922,0.1176345166955945,0.4895228908754757,0.0353011962482369,0.1355942008195104,0.0319548203959496,0.3490590240183018,0.4736786789829943,0.0508087393881415,1.0,0.766649799457609,0.3572206622620779,0.2740119255496466,0.8507580650466288,0.0144866833606049,0.387798698139623,0.0230132361128571,0.0832601366526176,0.8566547445962917,0.0514704013165773,0.055251990861353,0.0860087472583157,0.0479309666602339,0.029405360275171,0.204032623755923,0.4879386677726965,0.0567618251737647,CN(SC(Cl)(Cl)C(Cl)Cl)C(=O)Oc1cccc2c1OC(C)(C)C2,1,3.52546671,CN(SC(Cl)(Cl)C(Cl)Cl)C(=O)Oc1cccc2c1OC(C)(C)C2
11810,0.5766152563898104,0.7643784418487016,0.0312041014271858,0.2786316319215564,0.5405187636713465,0.0,0.0660275955521749,0.0441738939696759,0.3488175647667535,0.4437915096867434,0.0470873972207573,1.0,0.6423103504508447,0.3573608421502723,0.2222132782437173,0.9506632438141344,0.0,0.4909762412158597,0.028311273145238,0.1342995450124552,0.855871047875655,0.1026195378943068,0.053793242976397,0.2858382214070408,0.0801084938977122,0.0521626070952932,0.2040017901140739,0.4879683402329718,0.225928605820948,O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1,3,1.909748176,O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1
3737,0.4394283043276061,0.9367676376852782,0.008008867950672,0.2613159624552947,0.4352174734614822,0.0126340903972739,0.0114471968137308,0.0052246875684245,0.3524254512551368,0.3335975137431006,0.0963203294788042,1.0,0.427001207241086,0.3568785998164357,0.132382267326495,0.9482109139324204,0.0,0.5976332935207265,0.0072663924857671,0.0,0.7122074393513202,0.0119633198670729,0.0058816356583356,0.094639953669068,0.0239506741958061,0.0052359735152472,0.034735404958138,0.4883121750231638,0.0,CCC(C)(C)c1ccc(O)c(C(C)(C)CC)c1,1,2.851412169,CCC(C)(C)c1ccc(O)c(C(C)(C)CC)c1
6726,0.4433843058307909,0.7473153582625354,0.0379936261604544,0.3351355694730774,0.504208589317971,0.0826072781840428,0.0111616190849422,0.0241997010826053,0.346828315664633,0.4492770956141372,0.0205244918101572,1.0,0.5807030320830877,0.3572529925360039,0.2635641412322098,0.9500018909343156,0.0237001857163678,0.4440090690845095,0.0344713636608537,0.0605793367357737,0.857762915924086,0.0188198835219952,0.0429612275808663,0.2037131453590418,0.1217383427233368,0.012091962873991,0.034895591066279,0.4878211795228478,0.0,CC(=O)Oc1ccccc1C(=O)OC(=O)c1ccccc1OC(C)=O,2,2.191988025,CC(=O)Oc1ccccc1C(=O)OC(=O)c1ccccc1OC(C)=O
9738,0.5815764126788718,0.7409718021249828,0.0422573685148161,0.2846467200941183,0.4634572324850821,0.0602587725328258,0.0109346516593206,0.0287608644136379,0.3418006647865652,0.4505671695256025,0.0477382879369879,1.0,0.6380337107091026,0.3572348735133691,0.2095955631399316,0.9499637230408958,0.0168705631427378,0.3964920128705343,0.0383398286668701,0.0530777646239325,0.995201582898694,0.011912857576339,0.0420341619750467,0.157861072964716,0.0562755487149115,0.0052359735152472,0.0349642072546057,0.4852842413928409,0.0631345152694014,CCCCC(Oc1ccc([N+](=O)[O-])cc1C=O)C(=O)O,2,2.4225808840000003,CCCCC(Oc1ccc([N+](=O)[O-])cc1C=O)C(=O)O
10439,0.5886790690306938,0.7305332327853414,0.0388685445080068,0.320491097491078,0.4258860456513629,0.0466909885330586,0.0089307203410109,0.0358395181185134,0.3472997790145523,0.5110580363322935,9.134120781371808e-05,1.0,0.7459190277032359,0.3591259001603393,0.2610754562991542,0.9592989143212092,0.0109348699261143,0.4332325211600499,0.0352651712433325,0.0,0.9952015384089524,0.0338795384133199,0.051247106435492,0.0707388206205119,0.011975337097903,0.0164761853514125,0.0349639427031297,0.4852835358869564,0.2436055091729737,O=C1OCCN1/N=C/c1ccc([N+](=O)[O-])o1,2,1.984,O=C1OCCN1N=Cc1ccc([N+](=O)[O-])o1
4119,0.5740547482390952,0.7573102482606653,0.0080405392030721,0.3098887028572966,0.3941655392507945,0.0118621935246749,0.0111963153409122,0.0126500513786984,0.3491787685760879,0.3402850428072478,0.0285147803335563,1.0,0.5509400048310524,0.3570332001141964,0.2214302970473847,0.9490410625640434,0.0,0.5099341462600053,0.0072951276018749,0.0567212543406513,0.8556510282570314,0.0557246935249081,0.0133919688688826,0.1636780106909293,0.0479013483916122,0.0305117235434982,0.0348051285378319,0.4880208402904504,0.108000147499112,O=C1CCc2cccc3c2N1CC3,1,2.732080466,O=C1CCc2cccc3c2N1CC3
10544,0.4423294032643017,0.7078245273831177,0.0171697777073972,0.3165026653655059,0.3138858754230306,0.0354438884111308,0.0058281305608509,0.0191302406078036,0.3417706141205888,0.392259481495274,0.0292568759261472,1.0,0.5584087694724108,0.3619650922134869,0.1506262401777918,0.9727443688274088,0.0,0.4098789618336947,0.0155780248199565,0.0280895348853616,0.8565432677394984,0.0,0.017764285052797,0.0277427029091172,,0.0,0.0348438024399089,0.4879131652148539,0.0,CCOC(=O)CCC=O,3,1.132,CCOC(=O)CCC=O
13320,0.4452739467999935,0.9366071961538752,0.1789504938735921,0.2553002064304514,0.6827776005095376,0.3192820239160637,0.0119685609521201,0.1378731895793135,0.3470708963711951,0.4804518013523667,0.0543259342414241,1.0,0.6067237476978471,0.3572213391337263,0.2688804825779825,0.9497551836684194,0.1852466064602727,0.4198375324244948,0.162360589788258,0.0561790697707233,0.8580731895717945,0.1001421617543006,0.1569214072958766,0.6153849415070051,0.0,0.0331443774192276,0.0350239402697202,0.4878629996070978,0.0,O=C(Oc1cc(C(=O)Oc2cc(C(=O)OC3C(OC(=O)c4cc(O)c(O)c(O)c4)CC(O)(C(=O)O)CC3OC(=O)c3cc(O)c(O)c(O)c3)cc(O)c2O)cc(O)c1O)c1cc(O)c(O)c(O)c1,2,2.411,O=C(Oc1cc(C(=O)Oc2cc(C(=O)OC3C(OC(=O)c4cc(O)c(O)c(O)c4)CC(O)(C(=O)O)CC3OC(=O)c3cc(O)c(O)c(O)c3)cc(O)c2O)cc(O)c1O)c1cc(O)c(O)c(O)c1
11563,0.5815821597431838,0.9414049448908774,0.0704289475246936,0.0320192725448959,0.5112269419488338,0.0763618110129437,0.1359580109723333,0.0312629404705718,0.3449566425093364,0.4641438508450906,0.0145387629168595,1.0,0.7701230664928078,0.3568413111792182,0.2828076058667979,0.8461013236103486,0.0403366119293297,0.5244360469312306,0.0699197212693737,0.0779586980233016,0.9952020315139696,0.0238761774434119,0.0719151646577827,0.2163342108770546,0.0624004672958034,0.0104719470304945,0.1745610776746364,0.4852818693550013,0.0910816052397058,Nc1ccc(C=Cc2ccc([N+](=O)[O-])cc2S(=O)(=O)O)c(S(=O)(=O)O)c1,3,1.602439795,Nc1ccc(C=Cc2ccc([N+](=O)[O-])cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
5665,0.5735982049324748,0.7051363929333019,0.004762564579663,0.2791732895824245,0.3198848875664945,0.0,0.0071623733258155,0.0127861782699873,0.3527104769359503,0.2161550280776652,0.0665955756991949,1.0,0.430517944538309,0.3607888428901906,0.0948066314786887,0.9674211219853508,0.0,0.651790285514503,0.0043210430847147,0.0264315859727644,0.5704781416193175,0.0063445084526332,0.0064918167854286,0.0456037057445697,,0.0222143542724669,0.0174591840693684,0.5356920378453505,0.1357737740269289,CCNC1CCCCC1,2,2.259494901,CCNC1CCCCC1
8708,0.4394260037752595,0.9349875735325724,0.008008867950672,0.2727724102359844,0.2419520091259402,0.0126340903972739,0.0116520797162491,0.0108867060429725,0.3253728647668773,0.3064738530172135,0.0287893285198262,1.0,0.4924846045054522,0.3564442563277312,0.1426021339562097,0.9461025904636609,0.0055595223406923,0.5525476730558214,0.0072663924857671,0.0,0.7121726111977118,0.0,0.0054852946330268,,,0.0,0.0347353610538815,0.4883123101082186,0.0,C#CC(C)(C)O,2,1.736804565,C#CC(C)(C)O
12963,0.5738857781664779,0.7444732996630719,0.1141748649023139,0.255825149893186,0.5546196198141711,0.1226825478307676,0.0073598627124792,0.1370111314622743,0.352445621096581,0.3771278610253615,0.1448522152030133,1.0,0.6480560975333165,0.3607122395569245,0.1363499795902171,0.9669694535810056,0.0975612341942961,0.5185924338671632,0.1035900935687217,0.0814948914008186,0.8544334058212264,0.0528086488082407,0.0917264598786251,0.1223758070486559,0.3713923605043026,0.021273458271392,0.0348408412790825,0.4881013756193921,0.1671216530180134,NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O,3,1.684413544,NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(N)C(O)C1O
12060,0.4399629584983469,0.5067453982125402,0.011662938696332,0.3120477051935073,0.2654883583347613,0.0243535917590549,0.0050383791619641,0.0252610819904528,0.3524258177424204,0.2563649871596603,0.0197823962175663,1.0,0.4939009570035041,0.3627091852667525,0.0904417643839736,0.9766149514353754,0.0,0.4927445500679112,0.0105817065067078,0.0867105110487778,0.8532389703322796,0.0,0.0119917300313616,,,0.0,0.0347566819595575,0.4882143042682471,0.0,CCOCCCO,3,1.172557064,CCOCCCO
7068,0.5740564954894298,0.9409728804096764,0.0688097547457392,0.0315949904947443,0.5745890936756087,0.127331877225578,0.1359166031242115,0.0921098678963472,0.3454533333929475,0.4725543248946482,0.1516223438735447,1.0,0.6002275096087822,0.3610596592513115,0.1457649703504869,0.8462426462702112,0.0576361148218593,0.4097162627101909,0.0654406350460659,0.0864387268211415,0.8572098339505798,0.0,0.0796000186541767,0.1833014718336096,0.0705467826163804,0.0,0.1745517010724215,0.4878360926257626,0.0368038114671915,CCCCCCCCCCOCCCN(C(=O)CC(C(=O)O)S(=O)(=O)O)C(CC(=O)OCC)C(=O)OCC,3,1.7540739369999998,CCCCCCCCCCOCCCN(C(=O)CC(C(=O)O)S(=O)(=O)O)C(CC(=O)OCC)C(=O)OCC
13173,0.4415968466008311,0.7477107151536674,0.0135157069617371,0.2576503461447446,0.3928844242478464,0.0237243870493498,0.0660651788298439,0.0106615570069781,0.3468498424484095,0.3614464062648405,0.0095658209163945,1.0,0.6626339669390842,0.3588805533463434,0.2798026865321889,0.9579886679536116,0.0104071145654529,0.5477023195778237,0.0122627107990158,0.0,0.8558120215542859,0.0697072540732853,0.0227826058099251,0.1096168434046578,0.126405677855564,0.0646541118480453,0.2040105732259464,0.4879715145871671,0.0,O=C(Cl)C1C2C=CC(C2)C1C(=O)Cl,2,1.948,O=C(Cl)C1C2C=CC(C2)C1C(=O)Cl
3577,0.11920311378497,0.5095735160954057,0.0,0.1180038395724052,0.312211514660581,0.0,0.135645025060509,0.0116935227170212,0.3524254269887923,0.1934836907099505,0.0584224106444807,1.0,0.4232143842294713,0.3619154070032884,0.1015233425345339,0.8493958891172005,0.0,0.6809337097009251,0.0090874804691007,0.0,0.3056993239992031,0.0,0.0065236171672325,,,0.0,0.1745016916742194,0.7932619460334074,0.0,CCCCSCCCC,2,1.818888383,CCCCSCCCC
8625,0.4428199702554627,0.9378786995246076,0.0177200657178487,0.0307394646912814,0.5325813659790839,0.0448711045117825,0.13573062608719,6.257541731269304e-05,0.3516229310542217,0.6689408930606641,0.0613907930148442,0.8165258872660377,0.5482753365513883,0.3570071235584769,0.2093201557946776,0.8698197859095674,0.007764696462892,0.4707360546933543,0.0196009410750525,0.0,0.8552638960240679,0.0485789765064852,0.0341643982067485,0.2505753440736741,0.1113848676045516,0.0157079205457417,0.1650821955578193,0.4881067403382931,0.0,Cc1ccc(OP(=O)(Oc2ccc(C)cc2C)Oc2ccc(C)cc2C)c(C)c1,3,1.613216833,Cc1ccc(OP(=O)(Oc2ccc(C)cc2C)Oc2ccc(C)cc2C)c(C)c1
6828,0.5749596960683243,0.7078510861016369,0.0220629862032106,0.3219254674617331,0.3323938275555202,0.0354438884111308,0.0082329641068608,0.025537771182923,0.3412822195636058,0.4126955116266791,9.134120781371808e-05,1.0,0.6778352537054728,0.3596653668514308,0.2130012536008926,0.9617405269991092,0.0059250464290919,0.4164962470755922,0.020017600258616,0.0265811120099755,0.8565824488220806,0.0,0.0242762063370676,0.0220629595605014,,0.0,0.0348439024478288,0.4879120912997149,0.1202255899106265,C=CC(=O)OCCN=C=O,1,2.797424514,C=CC(=O)OCCN=C=O
82,0.5959622778300442,0.9361309443248282,0.0238207407114155,0.2536525607225338,0.465732319340211,0.0243535917590549,0.0660273735325281,0.0263202709174498,0.3530414041449,0.390039808985354,0.0489378082471638,1.0,0.6594327905685917,0.3574603519127764,0.2010049669773287,0.9509041271199048,0.0122404340734424,0.408348962896891,0.0216123992026005,0.0219728006738215,0.8537206747207481,0.021916218546247,0.0391529439147746,0.1091774949512958,0.0305022958324329,0.0097925391037095,0.2040017862228417,0.488212746696522,0.1940917554771662,CC(C)(C)C(O)C(Oc1ccc(Cl)cc1)n1cncn1,2,2.603486633,CC(C)(C)C(O)C(Oc1ccc(Cl)cc1)n1cncn1
9598,0.6089638251715226,0.7641558212079494,0.0501751816148379,0.3133878067852665,0.5784105859446556,0.011719501361781,0.0120515709478528,0.0407063917541088,0.3491066688180946,0.4371225872168495,0.0290638767060961,1.0,0.6247240353363478,0.3565303356422934,0.2621643902327465,0.9465556749181652,0.0,0.4995362788953676,0.0455236076938273,0.0767670325442437,0.855702076995117,0.065033165883273,0.0673877650157874,0.4221808821938675,0.1480894885470987,0.0301789154872408,0.0348072277202738,0.4880089065486889,0.2779074697246657,O=c1nc2nc[nH]n2c(COCc2ccccc2)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,1,3.213541662,O=c1nc2nc[nH]n2c(COCc2ccccc2)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
8035,0.5957097549956438,0.7520611348247833,0.0218571230626101,0.3174772582050119,0.4673664905373007,0.011719501361781,0.0092796107459076,0.0416875287187121,0.3545161663876151,0.3523283458806914,0.0205244918101572,1.0,0.6045823024573602,0.3589008792465952,0.1849637181217066,0.9581381594224072,0.0,0.4920799080527276,0.0198308220039151,0.1070825425825944,0.8532404423730929,0.0384663886636516,0.0418773679657138,0.108024552246051,0.0246385670055375,0.0338409883338328,0.0347525819480037,0.4882401624568806,0.331460817409039,Cc1ccc(C)n1Nc1ccc(N2CCOCC2)nn1,2,2.084520672,Cc1ccc(C)n1Nc1ccc(N2CCOCC2)nn1
11134,0.4436962560920223,0.940969838189974,0.0423484233654664,0.0315961881867016,0.4965027911068166,0.0792538984171732,0.135916479424407,0.0428907704647097,0.3456870237337234,0.4729790269278893,0.1300712219272442,1.0,0.5948888112064689,0.3608015686770209,0.1637378204619414,0.8462435156399101,0.03347742769764,0.4116807135455076,0.0414324455379752,0.0,0.8569702547587804,0.0126890169052664,0.0491029615946635,0.1698760985688284,0.0491289163391381,0.0444287085449339,0.1745516939149456,0.4878399274583871,0.0,O=C(CC(C(=O)OC1CCCCC1)S(=O)(=O)O)OC1CCCCC1,2,2.057497185,O=C(CC(C(=O)OC1CCCCC1)S(=O)(=O)O)OC1CCCCC1
10978,0.4404137315666785,0.935642032169574,0.0109622122369801,0.0270381459079245,0.4094715078396166,0.0328512176329117,0.6409655451868679,0.0289992416275061,0.3524254249462226,0.5147172741511448,0.0782996695567372,1.0,0.51931937438704,0.3615946156643559,0.1185828917897084,0.4909026694094395,0.00873915549145,0.4864252718168586,0.0099459420628221,0.1131519618702685,0.8539497918312882,0.0,0.0272587224500414,,,0.0,0.139924308722964,0.4882797866118584,0.0,CCCCC[Si](OCC)(OCC)OCC,3,1.369936413,CCCCC[Si](OCC)(OCC)OCC
10555,0.4399145285248391,0.7077157429339983,0.00365407074566,0.2865447517293178,0.3601283412543262,0.011719501361781,0.0092461375380038,0.0124033920325368,0.6318624125165987,0.282105650497438,0.0560031246466569,1.0,0.460981492267459,0.3594057997073288,0.1594635129772204,0.9605708760273948,0.0,0.5039065570678625,0.0033153140209407,0.0,0.8534770842363446,0.0103605389184842,0.0067557360563964,0.0933149577029018,0.0072535438822354,0.01710061789211,0.0347525937043788,0.4882404422724503,0.0,C1=CC(OC2C=CCC2)CC1,2,2.282,C1=CC(OC2C=CCC2)CC1
3582,0.5732474262515341,0.7457190377445732,0.0207129990696569,0.3352618842967408,0.3726619385900255,0.0235816948864559,0.0109199001182274,0.0127756549743119,0.349148489850996,0.4235501894168029,0.0103079165089854,1.0,0.6007696603693202,0.3572379399963593,0.1942467052250523,0.9500265631955612,0.0,0.4143272715830096,0.0187927659345198,0.024880933399369,0.856523763248609,0.0115556796277628,0.0180905468686394,0.0845762194576071,0.0345428495674741,0.0060459814369954,0.0348392771955207,0.4879542862755188,0.0919939071052925,CCOC(=O)c1ccccc1N,2,1.6439577440000002,CCOC(=O)c1ccccc1N
8372,0.5735975056750344,0.504191199226091,0.0127714325303351,0.3217132725524878,0.2363822512865371,0.0126340903972739,0.0039389341018261,0.0251354783948393,0.3524214291955359,0.2514777620935925,0.0103079165089854,1.0,0.5371460166243266,0.363687273755118,0.078471248885299,0.981752132464958,0.0,0.6619432586131682,0.0115874355704818,0.0286317194552897,0.7110138067222642,0.0,0.0119094021417303,,,0.0,0.0347352966344084,0.488312265229553,0.1970257000482219,CCNCCO,2,1.886354326,CCNCCO
1557,0.5752109599596962,0.9423369766991588,0.041833765513965,0.0312127136555953,0.5835313930828594,0.0562704109817062,0.1359441480783131,0.0370924554399453,0.3467538052640833,0.4477134163336267,0.1501743432836406,1.0,0.6178840414296518,0.3585265742080332,0.1826798381816017,0.8449046067801541,0.021737402317164,0.4491176011714792,0.0511089958872864,0.0860310731417093,0.8567524427372722,0.0464388987442865,0.0650172837758738,0.237632793975575,0.1192486314362752,0.0511727047306676,0.1745521167509249,0.487874110301191,0.0992075183227672,CCCCCCCCCCCCCCCC(=O)OC1=C(C(=O)Nc2ccccn2)N(C)S(=O)(=O)c2ccsc21,0,4.283148143,CCCCCCCCCCCCCCCC(=O)OC1=C(C(=O)Nc2ccccn2)N(C)S(=O)(=O)c2ccsc21
3391,0.5771607089606012,0.7042515866352119,0.0201191630871553,0.3176963566557216,0.3331048155923832,0.0,0.0053205114975066,0.0253721997245159,0.3250770614240543,0.3033335078803053,0.0190403006249754,1.0,0.5525802399274334,0.3622423922634802,0.1626000646309798,0.9754994824524652,0.0,0.5010162733249864,0.018253982507498,0.1134425086813027,0.7232519939933266,0.0,0.0182190515988458,,,0.0,0.0177948123945446,0.5348319087285458,0.3429398162140198,CN(CCC#N)CCC#N,2,2.187919787,CN(CCC#N)CCC#N
5045,0.5740534667404373,0.7272433801061179,0.0080405392030721,0.3005969610004688,0.5179626421799578,0.0118621935246749,0.008978543680802,0.0242192931670989,0.3491171686326585,0.3297949585480914,0.2012817018657847,1.0,0.4266461257564388,0.359137198427817,0.1032583533352559,0.95929399519004,0.0,0.4963648411199811,0.0072951276018749,0.085352973795941,0.855651338162471,0.0,0.0131495173245359,0.0527655311352074,,0.0,0.0348051664432027,0.4880207161503838,0.0488182845645236,CCCCCCCC/C=C\CCCCCCCC(=O)N(CCCC)CCCC,2,2.294135419,CCCCCCCCC=CCCCCCCCC(=O)N(CCCC)CCCC
7120,0.4407966401808354,0.5067453982125402,0.0153170094419921,0.3223911273699704,0.2654883583347613,0.0360730931208359,0.0035886841679918,0.0326363555800885,0.3524258177424204,0.3295165862306839,9.134120781371808e-05,1.0,0.538970175425502,0.3640312683074035,0.1014509088022859,0.9829357851440828,0.0,0.5091047976526143,0.0138970205276485,0.0311036371654511,0.8537359425409536,0.0,0.0181808178064631,,,0.0,0.0347892499468611,0.48815681469173,0.0,COCOCCO,3,1.212887977,COCOCCO
2311,0.5742296897736205,0.9377176368920532,0.0129456244185355,0.2517524872432189,0.4576401835974998,0.0243535917590549,0.0110572209483499,0.0382298896824319,0.3524377960261999,0.338224985082961,0.0462540967518062,1.0,0.5147229370751136,0.3571846634947825,0.1467689129368131,0.949700160587828,0.0055595223406923,0.3751165369356242,0.0117454787090749,0.0545211208581261,0.8535876791975637,0.023337030188035,0.0189065831335825,0.1399153026723688,0.017271424783737,0.0217539019827372,0.0347607289265302,0.4881987331906204,0.06590512317011,COc1cccc([C@@]2(O)CCCC[C@@H]2CN(C)C)c1,1,3.062649595,COc1cccc(C2(O)CCCCC2CN(C)C)c1
10615,0.9965979820947676,0.9361548404397728,0.0092915536728755,0.1188450005080557,0.5460918819298823,0.0560835003817713,0.1356458669742491,0.0367047201832398,0.3524257792355358,0.4645721916772171,0.0615503463901003,1.0,0.6337658662674641,0.3565741738070166,0.2207742359087455,0.8492474182964272,0.0116527067245972,0.5403964923681961,0.0175176451572349,0.1003683251746503,0.9966664405435736,0.0487983070404743,0.0428769110558537,0.3597954177393057,0.119856371912922,0.0328519211328472,0.1745017051986764,0.4131276284226662,0.0448893928210704,OCCC1CCN(CC/C=C2/c3ccc(F)cc3Sc3ccc(C(F)(F)F)cc32)CC1,0,5.479,OCCC1CCN(CCC=C2c3ccc(F)cc3Sc3ccc(C(F)(F)F)cc32)CC1
3010,0.4399056804982884,0.9356371674861738,0.032035471802688,0.0231058603732766,0.3177786891312647,0.0505363615890956,0.1358272898301176,0.0463792971500729,0.3524658694710763,,9.134120781371808e-05,1.0,0.6022684567909998,0.3673270289446085,0.1063525243706211,0.8657105042911447,0.0072086322140487,,0.0290655699430685,0.0,0.7114731631775018,0.0,0.0299922385577445,,,0.0,0.165057486750291,0.4882608856720061,0.0,OC[PH](CO)(CO)CO,1,2.9479403110000004,OC[PH](CO)(CO)CO
1424,0.4430410868102519,0.9374239778481984,0.0411963815594132,0.0312705634651229,0.4002970589036918,0.0711965665047172,0.1357455757325389,0.0211523221548419,0.3471855284101705,0.5761454313955394,9.134120781371808e-05,0.7842175478224042,0.6944873956554773,0.3572541040728741,0.2609376405534829,0.8696088245970205,0.0136897428919839,0.4715077170146866,0.0409008458899803,0.0,0.8557010994369303,0.0094099417609976,0.0417490382806651,0.0716843065406138,0.0345428495674741,0.0060459814369954,0.1650846267074394,0.4878822493453785,0.0,O=C(O)c1ccccc1OP(=O)(O)O,2,2.295688583,O=C(O)c1ccccc1OP(=O)(O)O
1398,0.9959614288215196,0.959926027223624,0.0319364991389378,0.1184863442280473,0.5635987994697647,0.0925272298214528,0.135645327849795,0.0521498726098585,0.3488416095286797,0.3972168307059034,0.1135989203084876,1.0,0.631962802733441,0.3575751495789437,0.1951486045901079,0.8493845940326678,0.0744474943827115,0.4244582283098638,0.0380632531743323,0.127246873531657,0.995393670034446,0.1063076003101292,0.0541514511612935,0.2491237289739226,0.1390330967151002,0.0728268789582133,0.1745017063133173,0.4132079063588972,0.0,CCC(=O)OC1(C(=O)SCF)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,2,2.155404582,CCC(=O)OC1(C(=O)SCF)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C
13110,0.5741376124783797,0.9379812001867388,0.0092915536728755,0.245590878944579,0.4630787567969778,0.0126340903972739,0.0114346792679181,0.0300259220425637,0.3545115118578812,0.3345846971186528,0.0738437686300031,1.0,0.491265019700595,0.3568929112790465,0.1671470666606193,0.9482896948044354,0.0,0.535698430762909,0.0084301646881341,0.0501208538930757,0.7123105175925164,0.0548624779768068,0.0130937367073248,0.2452570764521492,0.0628104440521866,0.0354681610608245,0.0347354123914668,0.4883121153719061,0.0712145791111747,CN1CC[C@]23CCCCC2[C@H]1Cc1ccc(O)cc13,1,3.234,CN1CCC23CCCCC2C1Cc1ccc(O)cc13
4660,0.5815822165932596,0.7457424119080168,0.0220154793246105,0.2755342198354962,0.4996794624419151,0.0239002950862021,0.0113340222918609,0.0303491012123023,0.347321195818535,0.4278556730234706,0.0464369732831213,1.0,0.5803802721718888,0.3570306832396459,0.200290973748779,0.9489845555392978,0.0048868076169572,0.3869037297858713,0.0199744975844542,0.1075988854820586,0.9952014710114284,0.0222733964948232,0.0317261763263865,0.2746724630159791,0.0722443701784678,0.012091962873991,0.0349595421011438,0.485287288280591,0.1053538259887016,CN(C)C1CCc2ccccc2C(Oc2ccc([N+](=O)[O-])cc2)C1,2,2.786203571,CN(C)C1CCc2ccccc2C(Oc2ccc([N+](=O)[O-])cc2)C1
13049,0.5732461203200578,0.7264586420947674,0.0398345177062095,0.1180014443579638,0.350460179108956,0.0489925678438977,0.1356450161167377,0.0401939163616965,0.3468364987120855,0.4169561258317414,0.0090066018551187,1.0,0.7462345574252673,0.3625403561670852,0.1904824490038892,0.8493957805345219,0.0178471370204482,0.5823864836714987,0.045229072753722,0.0251673370741379,0.8558311968505841,0.0,0.034654303821854,0.0379734386122595,0.0160333704833553,0.0,0.1745016930856399,0.487863693665325,0.0982579328870848,N[C@@H](CSCC(=O)O)C(=O)O,3,1.077239476,NC(CSCC(=O)O)C(=O)O
2167,0.5890216040522802,0.728288358056093,0.0150636394227914,0.2910007944905618,0.3394917832241123,0.0,0.0109437962943028,6.257541731269304e-05,0.3526128106300757,0.290923797538812,0.0192231771562905,1.0,0.5152304521268286,0.3572401436926662,0.1594728838508107,0.9500228432950428,0.0,0.606330000099423,0.0136671395987859,0.0264315859727644,0.5764020364383172,0.0051802694592421,0.0118174658690358,0.0612533319278681,0.0145070877644708,0.0069812980203296,0.0183507510173702,0.5299747872790729,0.222441851665833,CC(NN)c1ccccc1,1,2.473305252,CC(NN)c1ccccc1
595,0.5732581652914337,0.7460919622505463,0.0311249232961855,0.3352548722658441,0.4652974052493753,0.0471633897729119,0.0111752594301802,0.0122564220680477,0.3472662288067044,0.4686310199297522,0.0103079165089854,1.0,0.6111633990751194,0.3572187950625314,0.2477644149247054,0.9498722306587258,0.011973108738249,0.4481879904180963,0.0282394353549684,0.0,0.8569467272227015,0.021916218546247,0.0305736876151283,0.1850269253841299,0.0678358146596844,0.012091962873991,0.0348579521536616,0.4878630737211079,0.0531979104911875,Cc1ccc(OC(=O)c2ccccc2OC(N)=O)cc1,2,2.035464961,Cc1ccc(OC(=O)c2ccccc2OC(N)=O)cc1
6141,0.4438720996983198,0.9414096547639128,0.0430491498248183,0.0320164484907698,0.4481919747505173,0.0641810172885227,0.1359578886805588,0.0262860389827854,0.3449566322470123,0.4583619894433204,0.0145387629168595,1.0,0.7116562313364259,0.3559667846190426,0.2997830108616676,0.846092339845213,0.0298045866342459,0.5602753529401776,0.0450782133941559,0.0471268450854866,0.8553374215766671,0.0213480304827035,0.0480057293257121,0.1433686130812277,0.0575264994862477,0.0104719470304945,0.1745610694016708,0.4878236837946599,0.0,O=S(=O)(O)c1cccc2c(S(=O)(=O)O)cccc12,3,1.459804228,O=S(=O)(O)c1cccc2c(S(=O)(=O)O)cccc12
629,0.5736094293318155,0.7552172302833965,0.0219323422870603,0.2186725925535265,0.4823379061124322,0.0354438884111308,0.4200767363288642,0.0120683364521522,0.3472376809410545,0.4048767664120088,0.0103079165089854,1.0,0.7479773934271632,0.3572513425449601,0.3511666228470513,0.8652750595498656,0.0059250464290919,0.4460718493590561,0.0198990679046712,0.0927620826255756,0.8566695553298547,0.0285475810605909,0.0425185807067277,0.1801530120219862,0.1252401454456622,0.0105804675147421,0.9999650953743168,0.4879127973386156,0.057727307597712,CC(=O)Oc1c(I)cc(I)cc1C(=O)Nc1ccc(Cl)cc1,3,1.858545218,CC(=O)Oc1c(I)cc(I)cc1C(=O)Nc1ccc(Cl)cc1
13076,0.1362828571728305,0.9375043439056828,0.0,0.2527590451971743,0.3471382596864913,0.0,0.0102432435518878,6.257541731269304e-05,0.3491283442767168,0.2562794218791057,0.0489479309358998,1.0,0.374577300826533,0.3582805132485047,0.1312192054314444,0.9551039455487674,0.0,0.6139386076152737,0.0,0.0,0.5859596708870459,0.0962808691025753,0.0,0.0755652317859933,0.0274166778706938,0.0875777422983031,0.002533431023251,0.7874689306337561,0.0,C=C1C2CCC(C2)C1(C)C,3,1.435328255,C=C1C2CCC(C2)C1(C)C
5345,0.4394213410438476,0.7033420263260498,0.008008867950672,0.2860242910805624,0.204328640270571,0.0126340903972739,0.0065540956367334,0.0119034857091006,0.3521601520351288,0.236328103992548,0.0205244918101572,1.0,0.4516183269953444,0.3613037217733258,0.0762336693388365,0.9698446825501792,0.0,0.6954232262680465,0.0072663924857671,0.0289035036829259,0.7110141327482163,0.0,0.0055307126113978,0.0129087470659252,,0.0,0.0347352917149285,0.4883123221236756,0.0,CC(C)CO,2,1.362772011,CC(C)CO
2932,0.3447069112630905,0.5067453982125402,0.0,0.1180030535434124,0.2654883583347613,0.0,0.1356450269342194,0.0235815377553926,0.3524258177424204,0.229112468256653,9.134120781371808e-05,1.0,0.6391669325069643,0.3640960916184786,0.213505701510702,0.8493967598354007,0.0,0.6885329790250175,0.0090874804691007,0.1017818476077603,0.3003554396426556,0.0,0.0177031369988587,,,0.0,0.2040105706771909,0.7965251729618443,0.0,ClCCSCCCl,0,3.971169391,ClCCSCCCl
5377,0.5740435373077262,0.7051351207926374,0.0012826857222035,0.3144863111926215,0.3345352372290951,0.0,0.0055048317566808,0.0248638098914518,0.3524258177424204,0.2023296118002138,0.0591645062370716,1.0,0.4124615010627598,0.3624078752608631,0.0795152393047067,0.975499628155906,0.0,0.539905446539956,0.001163772202367,0.0,0.7118601622349752,0.0,0.0070940355396985,,,0.0,0.0175023167432663,0.5355850255052115,0.1335320464405542,CCCN(CCC)CCC,1,3.003496908,CCCN(CCC)CCC
370,0.4395841591485525,0.9356384900992156,0.016017735901344,0.2536570012468751,0.3532998244335629,0.0252681807945478,0.0078317459853457,0.0237443960008886,0.3524256090692018,0.2745099442858577,0.0584224106444807,1.0,0.4602303681497825,0.3602056239896545,0.0921169882914414,0.9644696842841536,0.0,0.6885586578396434,0.0145327849715342,0.0236892679203112,0.7111720884017451,0.0,0.0113939304401533,,,0.0,0.0347445331592193,0.4882608856720064,0.0,CCCCC(CC)(CO)CO,2,1.738691138,CCCCC(CC)(CO)CO
11181,0.4422618193979675,0.5113698325026541,0.0104119242265286,0.3009057476304793,0.3490461679268912,0.0235816948864559,0.0068130668660741,0.013284044807376,0.3417791314747486,0.4761588310989865,0.0671547947604707,1.0,0.4742502448818179,0.3611738059303341,0.1082736177748097,0.969248963423696,0.0,0.4113088662108027,0.0094466694204486,0.0,0.8552739473303851,0.0,0.0120689124278909,,,0.0,0.0348391553371769,0.4879544314628913,0.0,CCCCCCCCOC=O,3,1.324257755,CCCCCCCCOC=O
9754,0.9965238952106434,0.9423753129728708,0.0261525366693719,0.0312107385941111,0.4992811020697474,0.0534135800589484,0.1359128321015811,0.0362325302427035,0.346773672124541,0.5018758813228563,0.0368618673035974,1.0,0.9150523687701366,0.3573539367700736,0.2923867823976958,0.8463979444452109,0.037181076800554,0.5375892804800014,0.0267380255383344,0.0572634389105794,0.9966182438812112,0.0493590690785718,0.0741570860930043,0.0393369028461695,0.1578272880352551,0.012526341759891,0.204019420127338,0.4131882625383442,0.1619814227183685,CCN(CC)S(=O)(=O)c1c(Cl)c(Cl)c(Cl)c2[nH]c(C(F)(F)F)nc12,0,4.580026042,CCN(CC)S(=O)(=O)c1c(Cl)c(Cl)c(Cl)c2[nH]c(C(F)(F)F)nc12
1186,0.5736087475746621,0.7396546273189213,0.0115204180605316,0.2928123822189527,0.3994233036111755,0.0118621935246749,0.0660855126464124,0.006034055035829,0.3470506735336929,0.360135082864349,0.0103079165089854,1.0,0.682678713634645,0.3574459195619482,0.2758434330536929,0.9507663716795384,0.0,0.5568215880294505,0.0104523984842226,0.0492619119268194,0.8556465091406578,0.0161929921688284,0.0240800589033534,0.0879561953891754,0.0534730385728846,0.0052359735152472,0.2040106014356685,0.4880208394799179,0.0892401987143975,C=C(C)C(=O)Nc1ccc(Cl)c(Cl)c1,2,2.106632789,C=C(C)C(=O)Nc1ccc(Cl)c(Cl)c1
7011,0.5732554433613026,0.7459575703516838,0.0287218670203289,0.3339077085199275,0.3731696460369978,0.0362157852837298,0.0109264959955553,0.0183833551606811,0.3473368089184487,0.3968620833090096,9.134120781371808e-05,1.0,0.6486260326555263,0.3572381066451411,0.2130450545961698,0.9499065955637416,0.0058633814946676,0.3752320319543729,0.0260591584202869,0.0,0.8556586246836554,0.01366484520812,0.0234728647890923,0.086088332830788,0.0479013483916122,0.0052359735152472,0.0348087546301593,0.4880041641278225,0.0889069276777987,COc1ccc(O)c(C(N)=O)c1,2,1.944389154,COc1ccc(O)c(C(N)=O)c1
6218,0.4429332358276641,0.7277532253868705,0.0171697777073972,0.2785507815566546,0.4515441689080418,0.0354438884111308,0.0089978418856851,0.012131138249959,0.3489148175616012,0.4192904765875507,0.1050527135947942,1.0,0.4863852587454007,0.3590983222269155,0.139413286768791,0.9590945969973796,0.0,0.4768635015698672,0.0155780248199565,0.0,0.8573333131910089,0.0246523367723394,0.0182543166804244,0.0876717275585149,0.0274166778706938,0.0138175164670302,0.0348667360490726,0.4879423257095846,0.0,CCCCCCCCCC=CCC1CC(=O)OC1=O,2,1.881435201,CCCCCCCCCC=CCC1CC(=O)OC1=O
5982,0.4423128981822113,0.7092759745644758,0.0264296601278726,0.2711861141668448,0.3344921295487252,0.0488498756810038,0.1355728166378456,0.0417645593746781,0.3490128810420442,0.4053426976085515,0.0090982735100735,1.0,0.6548548166397729,0.3626648669945638,0.1667417255337726,0.8507846364108288,0.0119837555257806,0.4189586883515876,0.0379159857042797,0.0,0.8565467740423154,0.0,0.0292316410201226,0.0447172115604763,0.0072535438822354,0.0,0.1744982629482054,0.4879326449001137,0.0,O=C(CS)OC(CO)CO,1,2.8694094480000003,O=C(CS)OC(CO)CO
3298,0.576365793947734,0.7107579390525951,0.0129020764464854,0.3306526673425565,0.2393144360165433,0.0128832962891735,0.0061546196784996,0.0111003665248645,0.352411575021067,0.2608577824045245,0.029998971518738,1.0,0.5734579813760039,0.3615484442302635,0.107887967298992,0.9715139643965776,0.0,0.621398472035031,0.0117059679244266,0.0,0.7288315913464939,0.0,0.0116278969113353,0.0129087470659252,,0.0,0.0347619007780748,0.4877002395293396,0.1894812671319534,CCC(C)=NO,2,1.728473436,CCC(C)=NO
4964,0.5738610844412901,0.9377160324039016,0.0512717987291909,0.2517085036924175,0.493530932389411,0.0849229688018397,0.007300104826479,0.0909197325945648,0.3490907979167532,0.4301590901460172,0.1004684444079445,1.0,0.6307232373460305,0.3607050383489248,0.1542194584845469,0.9668634211876708,0.0600155924889342,0.5199979840628977,0.0465185610890608,0.0280895348853616,0.8557214638779347,0.048938560872882,0.0568704781991815,0.033347910209937,0.1930739106854574,0.0167879311080727,0.034832750192293,0.4879867736412362,0.1032361914525468,CN[C@H]1[C@@H](O)[C@@H](NC)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O)O[C@H]12,2,1.822629599,CNC1C(O)C(NC)C2OC3(O)C(=O)CC(C)OC3OC2C1O
10722,0.5741381526106697,0.7494628612048997,0.0085908272135236,0.2815237788433467,0.4998117934723076,0.023439002723562,0.0660275177347459,0.0331305793291268,0.352443944560056,0.3823908735036778,0.0374300409808614,1.0,0.5650443219183486,0.3570006187819601,0.1985758873058709,0.9487966168697384,0.0,0.3761290227008373,0.0077944002442484,0.0770361061018757,0.8538076509580929,0.0409311410407264,0.0256654928788454,0.2706938824691864,0.0882903002826941,0.0176052631398309,0.2040017876708439,0.4881693287305162,0.0561626872335956,COc1cc2c(cc1OC)C(CCc1ccc(Cl)cc1)N(C)CC2,1,2.936852903,COc1cc2c(cc1OC)C(CCc1ccc(Cl)cc1)N(C)CC2
5714,0.573701896392026,0.7400161239674631,0.0224826302975118,0.2831058745273158,0.4345679756528476,0.047020697610018,0.0660244898250242,0.0328362162440914,0.3490126372899044,0.464227062991701,0.0093728216963434,1.0,0.681610007411358,0.3574501728019644,0.2069933993737339,0.9509629053455364,0.0122914522203351,0.4153243866836373,0.0203983405470447,0.061935490103266,0.8566644196823291,0.0103605389184842,0.0372717868177321,0.0939957491087544,0.0366313342828796,0.0060459814369954,0.2040017841865591,0.4879204406694412,0.0680380202996026,CNC(=O)Oc1ccccc1OC(CCl)OC,0,3.865450292,CNC(=O)Oc1ccccc1OC(CCl)OC
4360,0.581850288054677,0.7654649958672625,0.0341574457134939,0.2883452965182467,0.41374107680251,0.0243615874488421,0.0661328627753177,0.0100163783928855,0.3468490149504792,0.5476793479668405,9.134120781371808e-05,1.0,0.8216298931178642,0.3574192911668043,0.4417973028613381,0.9505320917863596,0.0260494440563531,0.5260164788470065,0.030990822722293,0.0265388823119662,0.9953571550516594,0.0165680038308436,0.0535963871216767,0.0392661070671372,0.088255949006193,0.0039269801364354,0.2040194016896278,0.4852274066984028,0.1680188966555483,O=[N+]([O-])c1cc(Cl)c(Cl)c(Cl)c1[N+](=O)[O-],1,2.8052897160000003,O=[N+]([O-])c1cc(Cl)c(Cl)c(Cl)c1[N+](=O)[O-]
8635,0.5961722661890707,0.7612218981109761,0.0155585027415427,0.1140368975692309,0.4410563325826657,0.0,0.1358735561012568,0.0143981174751473,0.3490862797818415,0.4291307078935589,0.0199652727488814,1.0,0.6788516993456919,0.3588059470171852,0.2606870230630546,0.8450323401073144,0.0,0.4539277347194965,0.0242596217740342,0.1088191693977549,0.8556827728432863,0.0562159970726295,0.034309216266278,0.1264014956981321,0.0380193254137702,0.025546138749612,0.1745125498664004,0.488019742200161,0.2400595485853731,CCn1ccc(=O)n2nc(-c3cccs3)cc12,1,2.690739937,CCn1ccc(=O)n2nc(-c3cccs3)cc12
9935,0.5762423523427669,0.7467843552299738,0.0230012470555632,0.1126187146320018,0.4044826403636128,0.023439002723562,0.135873812968257,0.0194751806925854,0.3490315226857465,0.4073863514202268,9.134120781371808e-05,1.0,0.7191350198471799,0.3573877238119875,0.2372275412069741,0.8449850972453333,0.0,0.3763377175937089,0.0310123740593739,0.0530777646239325,0.8538064449933679,0.0369140700057968,0.0319952847953753,0.0785322141342744,0.0668855020008918,0.0321030640585455,0.1745125520576021,0.4881693287304313,0.1697238745841557,COc1cc2[nH]c(=N)sc2cc1OC,2,2.256426604,COc1cc2[nH]c(=N)sc2cc1OC
6027,0.4414256036118047,0.7051645418148967,0.0104119242265286,0.2871829384542766,0.2985561108916494,0.0235816948864559,0.0082086922205494,0.0125875693584164,0.3418458134542269,0.3795410841410084,0.0280472329272353,1.0,0.5477532620785761,0.3597345743229674,0.1784766648146679,0.9620903752046543,0.0,0.3842935726371473,0.0094466694204486,0.0,0.8546424767866693,0.0063445084526332,0.0123577310598443,0.0392661070671372,,0.008550308946055,0.0348070666849035,0.4880091520048037,0.0,O=CC1CCC=CO1,2,1.357748973,O=CC1CCC=CO1
10295,0.5770392701883453,0.9378610629040368,0.0252736594152695,0.0212427933955482,0.4625852287188964,0.0338258967561584,0.1429066800493421,0.0191940286226314,0.3253573878794216,0.4864255241649379,0.0205244918101572,0.8641374410638116,0.8010997796988304,0.3572258495568222,0.2508657841658768,0.826989262019446,0.006668792743928,0.5209894134112437,0.0379806397155223,0.0759908761528482,0.8545760013290058,0.0115556796277628,0.0512561030193661,0.0963077532460712,0.0345428495674741,0.0060459814369954,0.2040017903837831,0.4877695725460664,0.1175784681909802,CCOP(=S)(OCC)O/N=C(\C#N)c1ccccc1Cl,2,1.823146755,CCOP(=S)(OCC)ON=C(C#N)c1ccccc1Cl
7996,0.5742314093257084,0.7280901893102649,0.0049367564678635,0.2699873147420941,0.4227710655985557,0.011719501361781,0.1358647118239418,0.0260957498556048,0.3491031381308256,0.3413796561300422,0.0103079165089854,1.0,0.577113284174201,0.3570619661075841,0.19241235475639,0.8452625319460095,0.0,0.390905843082744,0.0160054596720604,0.0865446392749989,0.8535973420318457,0.0094099417609976,0.0188735605674624,0.1176549097924945,0.011514283189158,0.0060459814369954,0.1745121572502489,0.4882403225101966,0.0787776962691375,CCOC(=S)/C=C/c1ccc(N(C)C)cc1,1,3.293,CCOC(=S)C=Cc1ccc(N(C)C)cc1
401,0.573699495627648,0.937856734857377,0.0188285595518517,0.0157236420451671,0.3678058843556072,0.0342466541008474,0.1437060678063515,0.0333482908090971,0.3489995639048673,0.3777234580094459,9.134120781371808e-05,0.8966714900825862,0.7900009015676743,0.3638428767164103,0.1914396231843797,0.8235003655498004,0.0056513233957859,0.5260202776458078,0.0412205240566799,0.0930391272687172,0.855666580565018,0.0,0.0436814606737687,0.0129087470659252,,0.0,0.1749161481272594,0.4880009692899164,0.0959195861316027,CNC(=O)CSP(=S)(OC)OC,1,2.896440982,CNC(=O)CSP(=S)(OC)OC
5504,0.137702566870971,0.7529645519186194,0.0,0.2864361119013231,0.3401581854073326,0.0,0.010584687685226,6.257541731269304e-05,0.3529635760281189,0.2583668845294229,0.0496900265284907,1.0,0.374577300826533,0.3576183012048295,0.1312192054314444,0.951865062411409,0.0,0.5809769950879795,0.0,0.0,0.5983126766785241,0.0115556796277628,0.0,0.0716843065406138,0.0345428495674741,0.0090689721554932,0.0026178793872604,0.7864087994412114,0.0,CC1=C(C(C)C)CC=CC1,2,1.503870384,CC1=C(C(C)C)CC=CC1
6695,0.5737424462207963,0.9374226356431288,0.0310140739127852,0.0306664081984665,0.3560832140225183,0.02248664393561,0.135754354817805,6.257541731269304e-05,0.3495180346055682,0.4683280028422049,9.134120781371808e-05,0.8450504694007199,0.7481803498584592,0.3574632362707128,0.2064882728788,0.8698880572905999,0.0076134091631542,0.449070310885448,0.0316625060613135,0.0,0.854295576507959,0.0063445084526332,0.0303248889350798,0.0392661070671372,,0.0069812980203296,0.1650829744049543,0.4881488151609564,0.1912155802016959,NP(N)(=O)Oc1ccccc1,1,2.6337814390000003,NP(N)(=O)Oc1ccccc1
11510,0.4413921606317674,0.7538985577959405,0.0067578534808685,0.3230173764773132,0.3765721300780331,0.0118621935246749,0.0124877357231638,0.0064171610508044,0.3418448324104789,0.3597029369957296,9.134120781371808e-05,1.0,0.4751170418987293,0.35587225885759,0.2704064608302245,0.9433154634857852,0.0,0.5389384594447629,0.0061313553995079,0.024338748829441,0.8546120265989833,0.0220989586662641,0.0057871070683469,0.151893754449038,0.0345428495674741,0.0112819549522427,0.0348049570581447,0.4880212463565254,0.0,O=Cc1cccc2ccccc12,2,2.369510707,O=Cc1cccc2ccccc12
11061,0.4406896620156033,0.7072942107120733,0.00730814149132,0.28024074381316,0.3394070854642911,0.023439002723562,0.0085233789747815,0.0130998674814963,0.3526683971999372,0.3516821579657336,0.0392804520072678,1.0,0.499055807033069,0.3594576175083489,0.1308306214778949,0.9607608049129328,0.0,0.4029814296744211,0.0066306280418814,0.0569930385682876,0.8540429013686346,0.0125062767852494,0.0131662881855563,0.0583700646296709,0.0072535438822354,0.0069812980203296,0.03478351544865,0.4882011267879206,0.0,CCOC1CC(C)C=CO1,2,1.621414571,CCOC1CC(C)C=CO1
10595,0.5761383182330875,0.9376402043812736,0.0226686989053623,0.0148196255471781,0.447751036229656,0.0221207302102679,0.1437415569530165,0.0236421779294116,0.348995591412023,0.5041591098730557,0.0087630526522408,0.911853601243796,0.8921291172662763,0.3586130808749035,0.2908277088317666,0.8230091355144299,0.0111394562161804,0.4287333826647179,0.0447046568847541,0.0847522047959501,0.8580680258052379,0.0484042062587787,0.0583383544241427,0.072781755316891,0.0406773778846502,0.0146853455123123,0.2040017919735874,0.487771444356724,0.1485588095619086,COP(C)(=S)SCn1c(=O)oc2cc(Cl)cnc21,2,2.023,COP(C)(=S)SCn1c(=O)oc2cc(Cl)cnc21
2874,0.5761092908317857,0.7284698662722743,0.0282824283932777,0.1191419136810324,0.4403688666055975,0.0474125956648115,0.1356751744427354,0.0534359147919992,0.3488819622716496,0.4929663924224461,0.0205244918101572,1.0,0.7432232124399076,0.3634516192199035,0.1818050015307336,0.8490261033332757,0.0120961246183141,0.4291452160602531,0.0438354196224923,0.0616637058756298,0.8570646518498067,0.0,0.0574430958187522,0.0081320010780639,0.009937452469845,0.0,0.1745115318512333,0.4876526607610559,0.2126821332444688,CCOC(=O)N(C)SN(C)C(=O)ON=C(C)SC,1,3.116281469,CCOC(=O)N(C)SN(C)C(=O)ON=C(C)SC
11692,0.5769669508369486,0.7613551294011534,0.0198301629090045,0.2753902981541096,0.518062396873028,0.0235816948864559,0.0119570917488515,0.0127756549743119,0.3253606104881623,0.4428206935181077,0.0584224106444807,1.0,0.5076184899357119,0.3565489070564649,0.1985640064026247,0.9466485246832502,0.0059250464290919,0.4158019239089338,0.0179917745730141,0.0243809785274503,0.8565260652725406,0.0103605389184842,0.0183493350177211,0.3275235320170263,0.0936448175713002,0.0139625960406593,0.0348393512471027,0.4879540751196315,0.0404007658853581,CCCCC(CC)COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1,3,1.762140782,CCCCC(CC)COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1
7719,0.5759134760154183,0.7182584572618955,0.0260179338466715,0.3661878298404889,0.2987700250050758,0.0,0.007635983497336,0.0101390340728975,0.3488613821119142,0.4561048133683413,9.134120781371808e-05,1.0,0.7475267506214778,0.3601136252533888,0.2460275617112469,0.9641364889584956,0.0056475573249734,0.5403576384794558,0.0236058978825811,0.0536485676304989,0.8558570074251918,0.0146520146520146,0.0246732693768019,0.0277427029091172,0.0072535438822354,0.0045344860777466,0.034815494687307,0.4879707606532119,0.307395465874924,O=c1cc[nH]c(=O)[nH]1,3,1.27140787,O=c1cc[nH]c(=O)[nH]1
6048,0.5734050539607989,0.7130779510718718,0.0206021496862566,0.3122453311589485,0.4252229987745918,0.0,0.0112649843697085,6.257541731269304e-05,0.3544952100901741,0.3103149612438935,0.0190403006249754,1.0,0.4955915634770945,0.357146276268012,0.1984839446583062,0.9495966628977204,0.0,0.6032453541971792,0.0186921930281424,0.0497618667987381,0.5774469471073949,0.0250125535704988,0.0116933371268222,0.1852308338041024,0.0191754998287492,0.012091962873991,0.0174351741676937,0.5357253993595507,0.137565849114199,Nc1ccc(CCc2ccc(N)cc2)cc1,2,1.887451221,Nc1ccc(CCc2ccc(N)cc2)cc1
6746,0.4416373422295632,0.732593476861367,0.0119598566875828,0.3440559857410106,0.4029886132289594,0.0109284999221816,0.0111437958343126,6.257541731269304e-05,0.3490611330810574,0.4061099128398833,0.0103079165089854,1.0,0.5163339811206057,0.3571305585571987,0.2492924041590602,0.9494096229313712,0.0,0.3678983100286811,0.0108510982202187,0.0774165134533735,0.8558850488642671,0.020597102299143,0.0125802529183403,0.1363448055903703,0.0426752498792811,0.0106836903990741,0.0348163451920279,0.4879682177060593,0.0,Cc1cc(=O)cc(-c2ccccc2)o1,2,2.474122983,Cc1cc(=O)cc(-c2ccccc2)o1
9517,0.5736092829867518,0.7420278287409333,0.0219323422870603,0.3344800067446774,0.4589510727187289,0.0354438884111308,0.0113892573318569,0.0185590489769328,0.3488883163316738,0.4124830622585021,9.134120781371808e-05,1.0,0.5948470918953022,0.3570109618099946,0.2723317922057301,0.9488412944541664,0.0,0.3941985305463715,0.0198990679046712,0.048677497658882,0.8558518742034706,0.0315341315726286,0.0253853915286843,0.2147394109108852,0.0794975898013985,0.0161442516720123,0.0348180299248018,0.4879711644201219,0.0669535866525884,O=C1COc2cc(C(=O)c3ccccc3)ccc2N1,2,1.859493414,O=C1COc2cc(C(=O)c3ccccc3)ccc2N1
10350,0.4402965222397914,0.7050686900489875,0.0233258773926641,0.2879857490979634,0.3808624148353742,0.0487071835181099,0.0055321175377788,0.0489344190644009,0.3524242219542651,0.2979353119274648,0.0577618640181086,1.0,0.51363866462516,0.3624109657521919,0.1041450620179091,0.9749872754252124,0.0060587090966886,0.4970358819608725,0.0211634130134156,0.0,0.8535298362493212,0.0,0.0242521824324773,0.0493033944773386,0.011514283189158,0.0,0.0347750877515909,0.4881890071690479,0.0,CC(O)COC(C)COC(C)CO,3,1.491485954,CC(O)COC(C)COC(C)CO
3449,0.4399791689305821,0.71070382407571,0.011662938696332,0.3223602361397912,0.3553067001095742,0.0243535917590549,0.0108980673877787,0.0185822838497767,0.3527095990387542,0.3011150154518457,0.0098403691026644,1.0,0.5166354281350026,0.3572750675392228,0.1736025978597336,0.9501811670443148,0.0,0.5016447158222368,0.0105817065067078,0.0,0.8532397694328042,0.0063445084526332,0.0122485697063094,0.0554854058182344,,0.0069812980203296,0.0347571219605608,0.4882129207489794,0.0,OCCOCc1ccccc1,2,2.106847716,OCCOCc1ccccc1
7386,0.5744255777534935,0.754771685545951,0.0288762643757794,0.1176884828865429,0.6094801715359647,0.07045970033358,0.1356457341732568,0.0910640740197442,0.3472813926285278,0.4193662099040077,0.0538846823410872,1.0,0.5946723856741639,0.3572166958012811,0.1888564193807269,0.8493172759349114,0.0,0.374814106237336,0.0352867225804134,0.2192035654919938,0.8557559065164975,0.0825370672799551,0.0670812801007778,0.3925206695480761,0.1273745346220793,0.0637754949371841,0.1745017105647159,0.4879921134290609,0.093187365417572,COc1ccc(OCCCCN2CCN(CCc3cc(OC)c(OC)c(OC)c3)CC2)c(C2Sc3ccccc3N2C(C)=O)c1,2,2.803338966,COc1ccc(OCCCCN2CCN(CCc3cc(OC)c(OC)c(OC)c3)CC2)c(C2Sc3ccccc3N2C(C)=O)c1
9006,0.4426000605576223,0.7073287689327751,0.0208238484530572,0.299668060133902,0.4278509895404313,0.0471633897729119,0.0068955584587134,0.0254887345313112,0.3468281023860828,0.3942951231630748,0.0868458497702233,1.0,0.5086292521189715,0.3611357372750286,0.1254301638341409,0.9690584420574774,0.0,0.4091459844082203,0.0188933388408972,0.0605793367357737,0.8568305640731895,0.0,0.0241276110611304,0.043380448444471,0.0012089239803725,0.0,0.0348577565868323,0.4878634984539028,0.0,CC(=O)OCCCCCCCCCOC(C)=O,3,1.512917309,CC(=O)OCCCCCCCCCOC(C)=O
959,0.5911433801724717,0.7051612140949027,0.0289514836002296,0.3185039229662016,0.3150451225809177,0.0252681807945478,0.0036978431019111,0.0420398234250536,0.341834216264718,0.2875299097059251,9.134120781371808e-05,1.0,0.6714121455480534,0.3639144637484492,0.1257887426320384,0.9828002669346456,0.0,0.5682173711999652,0.0262674880120687,0.0,0.8586002221870217,0.0,0.0302456569004795,,,0.0,0.0349012780385194,0.4858756982773969,0.2760047212332534,O=NN(CCO)CCO,3,1.25248085,O=NN(CCO)CCO
7217,0.60240239441645,0.729906874245788,0.0165442704724954,0.1142938317566489,0.413796896534374,0.0118621935246749,0.1357755927030375,0.0224221310954902,0.3491759035988642,0.3930403538320148,0.007035312264181,1.0,0.7116829072475819,0.3572658019747315,0.2688987856179062,0.8480061583282387,0.0,0.5443560862847117,0.0331854672150284,0.074673422977717,0.8556569379373937,0.0115247779118753,0.0325508696454403,0.0848527496032581,0.0190096627068851,0.0491300717708626,0.1745148515843094,0.488020701723839,0.1676727653832956,O=C(N=NC1SCCS1)c1ccccc1,1,3.515060089,O=C(N=NC1SCCS1)c1ccccc1
3807,0.4428091781064738,0.7405673392809252,0.0578198301629089,0.2573109172520565,0.5626824123323602,0.1094192527237886,0.0095327877108698,0.083159632981431,0.3471916060250694,0.4134939886344252,0.170052978302116,1.0,0.5280098845665191,0.3585859253353315,0.1410692429879407,0.9565236729320528,0.0360849292449384,0.4139743659271784,0.0524595463443544,0.10644944970101,0.8566285529616776,0.0814121808215814,0.0544507275425466,0.232717487376094,0.1618506437234892,0.0727289171417352,0.0348755968543531,0.4878636110856531,0.0,CC(=CC(=O)OCCCCCCCCC(=O)O)CC1OCC(CC2OC2C(C)C(C)O)C(O)C1O,3,1.82445474,CC(=CC(=O)OCCCCCCCCC(=O)O)CC1OCC(CC2OC2C(C)C(C)O)C(O)C1O
11595,0.4394216833754081,0.9349757227594624,0.008008867950672,0.2616396423330451,0.3344486173665988,0.0126340903972739,0.0081748248906183,0.0119034857091006,0.3524242939140451,0.2341892797565329,0.0599066018296624,1.0,0.4187638514298641,0.3598958554669762,0.0855015477418843,0.9630026589488984,0.0,0.6812514151721687,0.0072663924857671,0.0289035036829259,0.7110140094612375,0.0,0.0056473780690435,0.0307370380080616,,0.0,0.0347353035334866,0.488312280504978,0.0,CC(CCO)CC(C)(C)C,2,1.69599377,CC(CCO)CC(C)(C)C
12311,0.4395850409281212,0.7042503656550759,0.016017735901344,0.2809485400289558,0.3138858754230305,0.0252681807945478,0.0067008551398037,0.0232360061678245,0.3524253836630948,0.2609130171819326,0.0572127676455688,1.0,0.4745543817229789,0.3612447805906635,0.0914804032066037,0.9695307776707366,0.0,0.6903049251983293,0.0145327849715342,0.0289035036829259,0.7113705083497576,0.0,0.0114136567802949,0.0392661070671372,,0.0,0.0347445428457897,0.4882608702940163,0.0,CCCCC(O)CCO,3,1.121197883,CCCCC(O)CCO
1225,0.5815978235845083,0.761271789428176,0.0543795403709495,0.2668520294986607,0.6032363705129459,0.0593441834973329,0.0117122115525717,0.0534079514082059,0.3471895788765963,0.4384385093693709,0.0664025764791438,1.0,0.6052432979033416,0.3570350637658473,0.2208471193858924,0.9490255242391284,0.0406023752329168,0.4117419665368718,0.0493381943571415,0.1612178393695691,0.9952028289613242,0.0701320012963646,0.0631566132563567,0.4668902545833452,0.322498584418719,0.0526461781435915,0.0349654748548642,0.4852838038600507,0.117019899191064,CC1=NC(N)=C(C(=O)OC2CN(C(c3ccccc3)c3ccccc3)C2)C(c2cccc([N+](=O)[O-])c2)C1C(=O)OC(C)C,2,2.662636354,CC1=NC(N)=C(C(=O)OC2CN(C(c3ccccc3)c3ccccc3)C2)C(c2cccc([N+](=O)[O-])c2)C1C(=O)OC(C)C
6775,0.5740531492272207,0.7272529925474999,0.0116946099487321,0.2995906023633027,0.4511227413469851,0.0235816948864559,0.0070401081313693,0.0375768894484511,0.3491541100975006,0.3326987355444596,0.1050527135947942,1.0,0.4879819388518449,0.3610596626758321,0.1120981466783079,0.9686933213785416,0.0,0.4939422413454826,0.0106104416228156,0.114256477478867,0.8556623312152194,0.0125062767852494,0.0197533786727663,0.0360928083811133,,0.0191920985605302,0.0348068692123739,0.4880100108583138,0.0717677740475918,CCCCCCCCCCOCCN1CCCC1=O,3,1.555383076,CCCCCCCCCCOCCN1CCCC1=O
2065,0.4426887264561006,0.9351977160190356,0.0281319899443773,0.2602482046583448,0.4831650204081341,0.0706023924964739,0.0083835995355106,0.0522039270940157,0.3415545392961236,0.4157640066758169,0.0394734512273189,1.0,0.5324984757398574,0.3596636954608496,0.1456793489679385,0.9617327715522938,0.0118500928581839,0.4133931829594173,0.0255239668827786,0.1908375690768375,0.8568914832098959,0.0,0.037718080704913,0.0474353730125312,0.001036220554605,0.0,0.0348647799723664,0.4878635273354037,0.0,C=CC(=O)OCCCOCC(C)(C)COCCCOC(=O)C=C,3,1.641348497,C=CC(=O)OCCCOCC(C)(C)COCCCOC(=O)C=C
8614,0.5741221808935484,0.9356580699162962,0.0379817494408044,0.1131711158771633,0.5434051588288975,0.0599401723330797,0.1357762288053225,0.0755899918865881,0.34721922230978,0.4240287312377453,0.0817127118102764,1.0,0.6442613248882159,0.3572466406112572,0.1945099402893024,0.8479431498781987,0.0298412253449769,0.4114392236504277,0.0526355489305148,0.1070559284889273,0.8566578216171671,0.0613368564927987,0.0571729470524405,0.2196917418718116,0.0889407804949313,0.1708743896998566,0.1745148677912166,0.4878636102391809,0.0858095196895601,CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1CC2(CC1C(=O)O)SCCS2,2,2.271027994,CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1CC2(CC1C(=O)O)SCCS2
561,0.5747124753043751,0.7148673976223818,0.005103030542964,0.351009565592847,0.2987700250050758,0.0,0.0100820076890745,0.0051008047451051,0.3545202965712822,0.3031807131866266,0.0205244918101572,1.0,0.4883884173433666,0.3579810856960926,0.1784464103126765,0.953817254041235,0.0,0.5320147606292408,0.0046299455828738,0.0542193706370654,0.7136470092673965,0.0146520146520146,0.0065550881281892,0.0537025518953995,0.0072535438822354,0.0046831970833925,0.0175673359930733,0.5354242621322586,0.1542342027075075,Cc1cncc(C)c1,1,2.542878118,Cc1cncc(C)c1
4228,0.6024127359403908,0.7305115094342094,0.0333498287772917,0.2699073227427571,0.4550709046945955,0.0231092936466027,0.1358645154329676,0.0283928010024001,0.3472989533422518,0.5100878524884163,0.0381721365734523,1.0,0.7363043509863119,0.3591401589716075,0.2187266185146969,0.8453298578302567,0.0048868076169572,0.4367782958472286,0.0417844507102961,0.0572634389105794,0.9952013873691768,0.0265535310873126,0.0513011979958415,0.0804316554890922,0.011975337097903,0.0261455307227949,0.174512158948859,0.485285562332745,0.2706042807364341,O=[N+]([O-])c1ccc(CN=NC(=S)N2CCCCC2)o1,2,2.575688073,O=[N+]([O-])c1ccc(CN=NC(=S)N2CCCCC2)o1
12529,0.5742191963893799,0.7055093605406161,0.002565371444407,0.094891586885534,0.4175441404206935,0.0,0.1390722827218824,0.0612959916652996,0.3524253808041092,0.2246462364728821,0.0409576424125007,1.0,0.518893577723866,0.363597372178625,0.1138715464430799,0.8350377417163658,0.0,0.5402351942644746,0.0205025053429356,0.1075981130588553,0.7120327665513572,0.0,0.0272506838065961,,,0.0,0.1753677567238845,0.5355377567846986,0.1645667330083386,CCN(CC)CCSSCCN(CC)CC,1,2.890953327,CCN(CC)CCSSCCN(CC)CC
4847,0.6024076239230556,0.9368292317120832,0.0492725509214354,0.268272849758393,0.3958425795519643,0.0,0.0067780587520939,0.0230592902549058,0.3468524140550005,0.3275868197617763,0.0573039725219291,1.0,0.5532468749382132,0.3610897024060365,0.1245662478172872,0.969264028833164,0.0109957148125361,0.510607606263626,0.0447046568847541,0.0,0.7400823791124885,0.0,0.0352530127796125,,0.0029014175528941,0.0,0.0191541085054669,0.5251143564115488,0.4739803613204187,CC(C)(N=NC(C)(C)C(=N)N)C(=N)N,1,2.684481911,CC(C)(N=NC(C)(C)C(=N)N)C(=N)N
6200,0.6024062693115357,0.7645625290356822,0.0500287020724875,0.3157029605105239,0.5564625853004508,0.0480779788084048,0.0125667547597201,0.0243548347791975,0.3472634805220006,0.4120356266911412,9.134120781371808e-05,1.0,0.6252923835559833,0.3558916656804292,0.2616093071178156,0.943421575352442,0.0117267629893352,0.3779896398924556,0.0453907077818286,0.0479021713721843,0.8558511078599029,0.0439298823149001,0.0500883668406221,0.3815927256793477,0.1950598533931125,0.0220649244474219,0.0348208565899249,0.4879707998960783,0.1492490870286383,COc1ccccc1NC(=O)c1cc2ccccc2c(N=Nc2ccc(C(N)=O)cc2)c1O,2,2.204414898,COc1ccccc1NC(=O)c1cc2ccccc2c(N=Nc2ccc(C(N)=O)cc2)c1O
8679,0.4422698341472171,0.7108335887693766,0.0104119242265286,0.3322318724022751,0.3975277939361826,0.0235816948864559,0.0111571914059944,0.0127756549743119,0.3490396926440003,0.3901213478509578,0.0197823962175663,1.0,0.5049650571239144,0.3570792326100182,0.1933714693909945,0.9492275237709996,0.0,0.414876553036451,0.0094466694204486,0.0280895348853616,0.8565180060984766,0.0063445084526332,0.012273712741181,0.0817579008202101,0.0029014175528941,0.0069812980203296,0.0348392789257127,0.4879543398947331,0.0,CCC(=O)OCC=Cc1ccccc1,2,1.747827486,CCC(=O)OCC=Cc1ccccc1
941,0.4414203916213464,0.7462603198057414,0.0104119242265286,0.305504085725105,0.3907225396216985,0.0235816948864559,0.0112512517998022,0.0130959591914805,0.3491556944790444,0.3472587976669459,0.0285147803335563,1.0,0.5147413736943673,0.3569877056093651,0.2052037145805222,0.9487216608388506,0.0,0.3751118296611779,0.0094466694204486,0.0524282837148027,0.8556557934636203,0.0263538621133865,0.0122126651026843,0.1530520445622161,0.0456588129002588,0.0148550710795591,0.0348069253480998,0.4880095314728884,0.0,COc1ccc2c(c1)CCCC2=O,2,2.454352225,COc1ccc2c(c1)CCCC2=O
689,0.4422693692740742,0.7078254061715257,0.0104119242265286,0.3029960147462117,0.3500410104895065,0.0235816948864559,0.0067031720916902,0.0127756549743119,0.349125722980998,0.3895287638474989,0.0678968903530615,1.0,0.4742502448818179,0.361251651125597,0.1082736177748097,0.9695789304556798,0.0,0.4098511228673936,0.0094466694204486,0.0280895348853616,0.8565173284367819,0.0,0.0121427469273247,0.0310694430434283,,0.0,0.0348392642960262,0.4879543826541728,0.0,CCCCCCC(=O)OCC,3,1.199275591,CCCCCCC(=O)OCC
2444,0.4394214636320133,0.5230539225492459,0.008008867950672,0.3205118168675631,0.2654883583347613,0.0126340903972739,0.0088245805578554,0.0119034857091006,0.3524256089843599,0.2462568316934537,0.0292568759261472,1.0,0.4549299252087643,0.3591703759024539,0.1050752565993124,0.95945206545615,0.0,0.6511280699154668,0.0072663924857671,0.0289035036829259,0.7110137951272707,0.0,0.0056505834416551,,,0.0,0.0347352963169073,0.4883123061137361,0.0,CC/C=C\CCO,2,1.328600794,CCC=CCCO
5386,0.9958091286315278,0.9366330549118618,0.0323244719808388,0.2606095227517968,0.4851081798656538,0.0343587953895226,0.0110101954600794,0.035075037651251,0.3545259537217172,0.3779596451166783,0.0276708903972746,1.0,0.7374022993622789,0.3571967164198038,0.2476708235480872,0.9497849256093952,0.0171077015370372,0.5021380566247692,0.0293277778775524,0.0508776311414073,0.995348473235614,0.0239266397341458,0.0587533767163088,0.1084623179073694,0.0239506741958061,0.0144131280906089,0.0608378060850641,0.4132079116368059,0.3512585571450537,OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,2,2.381967416,OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
11637,0.442635778515043,0.7082068916882985,0.0208238484530572,0.3047182032153824,0.3656878562313235,0.0471633897729119,0.006480613715321,0.0265055141974393,0.3488289475206674,0.3931751453645505,0.0379892600421372,1.0,0.5531765686800466,0.3614203251449366,0.1431190509625305,0.9702858669380616,0.0,0.4047556477626652,0.0188933388408972,0.0561790697707233,0.8568262206875846,0.0,0.0236967351574441,0.0466574788514509,0.0029014175528941,0.0,0.0348591696830701,0.487858684667442,0.0,COC(=O)CCCCC(=O)OC,3,1.4450886790000002,COC(=O)CCCCC(=O)OC
10695,0.573601330358884,0.9352267902377132,0.004762564579663,0.2698605973405801,0.3907064830490738,0.0,0.0113680148518242,0.0056617920940539,0.354177743972854,0.3135740301078858,0.0389142321660431,1.0,0.4590327362956648,0.3569065032004035,0.1794195330128239,0.9484422516511554,0.0,0.5783099043627742,0.0043210430847147,0.0492196822288101,0.6007914877959825,0.0280806185998005,0.0066986095656544,0.0927653101892381,0.0345428495674741,0.0099729615734309,0.0174598892516459,0.5356919222471318,0.096991451329085,CC1=CC(C)(C)Nc2ccccc21,2,1.694627759,CC1=CC(C)(C)Nc2ccccc21
11156,0.4395901297226747,0.711622385820905,0.016017735901344,0.3567700613250473,0.2987411711330998,0.0252681807945478,0.0106876391486545,0.0103867997195363,0.3544878623437216,0.3570797239366006,9.134120781371808e-05,1.0,0.564578426954179,0.3574450815375539,0.2242810653906773,0.9509243117511876,0.0,0.6295570267679749,0.0145327849715342,0.0,0.7123650640590794,0.0146520146520146,0.011613141528932,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.0347446148637402,0.4882607425781263,0.0,Oc1ccc(O)cc1,1,2.520925548,Oc1ccc(O)cc1
11909,0.4415792273984882,0.7566098942043601,0.0135157069617371,0.2846026000534524,0.440823994491879,0.0237243870493498,0.0115910462806049,0.011754967018168,0.3489242325067527,0.3810710130878532,0.0088237253238037,1.0,0.4987841141506657,0.3570662153158417,0.2847728655713415,0.9491195514329186,0.0058740282821991,0.5317663413316513,0.0122627107990158,0.048677497658882,0.8558246578913321,0.0594109893309166,0.0119427280783813,0.2266665627414941,0.1360111978789613,0.0324359634587951,0.0348148124632271,0.4879716171930642,0.0,O=C1c2ccccc2C(=O)C1c1ccccc1,1,3.1346404860000003,O=C1c2ccccc2C(=O)C1c1ccccc1
12662,0.5736732378233234,0.7268212870036168,0.02182149290366,0.2842179039441418,0.3000971396437668,0.0118621935246749,0.0062406580304363,0.0187576578885037,0.3473840455884562,0.3553358657348219,0.0279555612722805,1.0,0.6111465337168585,0.3616431206613186,0.1320801254067783,0.9714831429035294,0.0,0.5567940614471769,0.0197984949982938,0.0,0.8556410175958524,0.0146520146520146,0.0178613718133509,0.0379734386122595,0.0145070877644708,0.0111071771362334,0.0348051456497619,0.4880207228459436,0.2874438909120267,NC(=O)C1CCCN1,3,1.182407043,NC(=O)C1CCCN1
5302,0.573600083396973,0.7125659819549055,0.004762564579663,0.1182890369631089,0.3004116429590775,0.0,0.1357501425328686,0.0048197041772653,0.3526847475710857,0.2919535921683891,0.0267263672739336,1.0,0.6268826664308753,0.3597161573235684,0.1999000270796468,0.848180068984233,0.0,0.6270079383983916,0.0273450548661122,0.0249231630973783,0.5862927937175194,0.0146520146520146,0.0188982139992421,0.0329918196889288,0.0072535438822354,0.0455116042834412,0.1745136087130425,0.5356919712276637,0.1543276099181338,CCC1=CSC(S)N1,0,3.624,CCC1=CSC(S)N1
10939,0.5741124314553276,0.7122786197119714,0.0164571745283952,0.2981346914378265,0.4519705870472168,0.0235816948864559,0.0660273628306391,0.0441300839935137,0.3491078976288092,0.4073680577453847,0.0205244918101572,1.0,0.6170186508375312,0.3574603565714424,0.1719766499325345,0.9509041768062716,0.0,0.3912192589278404,0.0149314847075303,0.0792362395844009,0.855662631855436,0.0125062767852494,0.0320194950434834,0.1037794050534288,0.011514283189158,0.0060459814369954,0.204001785799879,0.488008635700657,0.1347111292226349,CCN(CC)CCNC(=O)COc1ccc(Cl)cc1,2,2.437486821,CCN(CC)CCNC(=O)COc1ccc(Cl)cc1
6536,0.5772639241546023,0.7753205976449883,0.0324828282428393,0.3187196084452853,0.4285509168730422,0.0126340903972739,0.0077690129611017,0.0307921531708519,0.348893673429163,0.4710768101951324,0.0097486974477096,1.0,0.7000674575512922,0.3598605466713286,0.2005029027247057,0.96337046212498,0.0111656055526925,0.4705728339598052,0.0294714534580916,0.0902954253309196,0.8559156538240402,0.0465702619811665,0.0456351432171824,0.0481015404081694,0.0512502846513989,0.0131150648603252,0.0348177494441733,0.4879707572282913,0.3315649327329337,Cn1c(=O)c2c(ncn2CCO)n(C)c1=O,2,2.499416,Cn1c(=O)c2c(ncn2CCO)n(C)c1=O
8537,0.574941734406772,0.745666856577616,0.0165561471921455,0.1172825607739635,0.4155420036221263,0.0243535917590549,0.1356451247553662,0.024189291731881,0.3526834480762149,0.3516133780089656,0.0174954367682307,1.0,0.6464067318996539,0.3572600404080474,0.2168418341024795,0.8493899955241976,0.0,0.3756049681732371,0.0241087624144681,0.0775956207889407,0.8535892835923858,0.0209656213887604,0.0256623317456849,0.1158449356766355,0.0456588129002588,0.0232531462657987,0.1745016952642802,0.4881985449850732,0.0844529598603056,COc1ccccc1C1N=C(O)CCS1,3,1.445792901,COc1ccccc1C1N=C(O)CCS1
7950,0.4424218459820452,0.9379390685083712,0.0223717809141115,0.1184793906135904,0.5274354608946001,0.0463723883333125,0.1356453629159307,0.0170832874089914,0.3488887655901064,0.4006220406565978,0.0492224791221697,1.0,0.5571102120512179,0.3572313853396153,0.2226879727939336,0.8493736193962992,0.0,0.3663809760563034,0.0293852481097681,0.101976599316391,0.8566337074298472,0.1575653784779751,0.0317997131303242,0.2491580807748347,0.0980082480957382,0.1955696689043809,0.1745017024184212,0.4879009502728173,0.0,CC1(C)C(/C=C2\CCSC2=O)C1C(=O)OCc1coc(Cc2ccccc2)c1,2,2.785,CC1(C)C(C=C2CCSC2=O)C1C(=O)OCc1coc(Cc2ccccc2)c1
2316,0.4426039566103634,0.7087302368882954,0.0208238484530572,0.2988612632955081,0.5420537792950402,0.0471633897729119,0.0086673779298486,0.0254887345313112,0.3488618910454464,0.433750701881155,0.2100140859817748,1.0,0.4542859076838868,0.3593532968099706,0.115375823478054,0.9601410770257484,0.0118500928581839,0.4131507815538546,0.0188933388408972,0.053162224019951,0.8568365069452598,0.0,0.0248954575202107,0.0934450620279526,0.0048356959214902,0.0,0.0348578895736617,0.4878635227125468,0.0,CCCCCCCCCCCCOC(=O)/C=C/C(=O)OCCCCCCCCCCCC,2,2.354799685,CCCCCCCCCCCCOC(=O)C=CC(=O)OCCCCCCCCCCCC
3322,0.574112561066437,0.7517998631707661,0.0128031037827352,0.3274917792810175,0.4336507504301492,0.0118621935246749,0.0112101310129995,0.0308352895099682,0.3490976569937947,0.355707320336162,0.0409576424125007,1.0,0.5267733295120067,0.3569952831182632,0.1484395281676809,0.948861834058856,0.0,0.5463396760214766,0.0116161706865896,0.024880933399369,0.8556421743529576,0.0161929921688284,0.0195277802273057,0.1009803556442293,0.0479013483916122,0.0052359735152472,0.0348051405717259,0.4880207645454973,0.1513496535819214,CCN(CC)CC(=O)Nc1c(C)cccc1C,1,2.8687927230000003,CCN(CC)CC(=O)Nc1c(C)cccc1C
8842,0.6027316943613623,0.9427572116431426,0.1583206318414853,0.0304173686002901,0.6483289797250184,0.2033479641918562,0.1361291120926381,0.0996790083672039,0.3449387316686007,0.5185074098809361,0.0289861846259054,1.0,0.8052960699342442,0.3559288274460413,0.2829671152619401,0.8450060193215246,0.1278483181100688,0.520038231867604,0.1617032740072914,0.0,0.8570303629688616,0.0455336762133498,0.1856834575533159,0.3531046192236801,0.2308335968482652,0.0199459231468618,0.1745983251877745,0.4877607575341949,0.11224938239305,Nc1c(N=Nc2ccc(S(=O)(=O)CCOS(=O)(=O)O)cc2)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3)c(O)c12,3,2.160172809,Nc1c(N=Nc2ccc(S(=O)(=O)CCOS(=O)(=O)O)cc2)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3)c(O)c12
3964,0.5956506747445169,0.9412302857273496,0.0284843326273283,0.0315770943964475,0.4563552991803302,0.0208265225705754,0.1359399855958151,0.0188803627907929,0.3468378451510617,0.427917091665112,0.045955066489251,1.0,0.7174281359129846,0.3574733679331094,0.2285933115606747,0.8451216441717241,0.0099489743934044,0.5538023829815915,0.0389971444478367,0.0236892679203112,0.8550216441376965,0.0273530606538859,0.045861915796279,0.05164678357687,0.0140064392381388,0.0203099105838098,0.1745520965479667,0.4879906819589737,0.1991745407874159,CC(C)(C)c1nnc(NS(=O)(=O)c2ccccc2)s1,2,2.7743782610000003,CC(C)(C)c1nnc(NS(=O)(=O)c2ccccc2)s1
2418,0.5745830632993221,0.9365675793116988,0.0,0.1139314127149067,0.487060242858202,0.011091493833384,0.1359150078364779,0.0310583896178483,0.3555664269648254,0.3651318365150743,0.0563790003980231,1.0,0.5195836936923236,0.357662366007448,0.2005786993101591,0.8449925737261837,0.0,0.524848726555807,0.0202869919721269,0.0951431818916744,0.6044126207379327,0.0477327943119776,0.0211994287621643,0.2615156408574955,0.0666130185854964,0.0524660245201403,0.1745215263481522,0.535455597862131,0.0664388095751754,C[N@+]12CCCC[C@@H]1CCC(=C(c1cccs1)c1cccs1)C2,2,2.448450188,C[N+]12CCCCC1CCC(=C(c1cccs1)c1cccs1)C2
1099,0.4422703100417773,0.7100270906372249,0.0104119242265286,0.3395849341574771,0.3131462271604935,0.0235816948864559,0.0094156332812044,0.0127756549743119,0.3473058846595136,0.3919558135607984,0.0307410671113289,1.0,0.511553798562162,0.3586012132336958,0.1359822208111755,0.9566605964719752,0.0,0.4145293011958565,0.0094466694204486,0.0302896683678868,0.8565170702014514,0.0,0.0120022818545116,0.0277427029091172,0.0036267719411177,0.0,0.0348392714304566,0.4879543922727991,0.0,CC(=O)OCC=C(C)C,2,1.630668518,CC(=O)OCC=C(C)C
11970,0.9956564707114526,0.7662630112345999,0.0295215661434311,0.3157551267388189,0.4931717291433133,0.0353586364180732,0.011680799086124,0.0423397670675447,0.3472763085749775,0.4564230681353867,0.0199652727488814,1.0,0.6756833031103238,0.3565504071861639,0.2105576129735422,0.9466670978674911,0.0170876751577291,0.4453658066319269,0.0267847201020096,0.1938317051377246,0.9951933617454456,0.0332730788211786,0.044715973877569,0.2059900135819526,0.1284971402685741,0.0202141868257324,0.0608287849553081,0.4132595104985751,0.175388822873513,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,2,1.90218789,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21
6672,0.5760509811740826,0.7433563947417794,0.0220629862032106,0.1179912039027545,0.4829689067992355,0.0356930943030305,0.1356451419973051,0.0358385693825192,0.3489078955945566,0.3592233028780764,0.0773713700616424,1.0,0.5765480317170025,0.3598076479912524,0.1588508765677873,0.8493940332208899,0.0058740282821991,0.4613373697821726,0.0291050807277167,0.0561790697707233,0.8558598490100865,0.0205878422962592,0.0316566727076323,0.2128286112662315,0.1035216651109652,0.0475453624127408,0.1745016979089121,0.4877229092372409,0.0568347050514335,CCCC(=NOCC)C1C(=O)CC(C2CCCSC2)CC1=O,2,1.91702008,CCCC(=NOCC)C1C(=O)CC(C2CCCSC2)CC1=O
2364,0.4414131156848639,0.9579141503962916,0.0147667214315406,0.2378002618581358,0.4879301783496206,0.0244962839219488,0.009746146011027,0.0167329018434002,0.3491050252189087,0.2957127302229949,0.1242762211982258,1.0,0.4497614344806672,0.3588684516068436,0.1371214646665079,0.9579591231470234,0.0055595223406923,0.520276602854663,0.013397747885275,0.0561790697707233,0.8556377436685516,0.1010481727631704,0.0116558121567633,0.2191548819679177,0.056942298091203,0.0906678572055216,0.0348063299284179,0.488012608492796,0.0,C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O,2,2.0064289580000003,CC12CCC(=O)CC1CCC1C2CCC2(C)C1CCC2(C)O
6057,0.5773278900168923,0.7200391117161853,0.0237257269542152,0.372836525464157,0.3573239809218909,0.011719501361781,0.0040490746382163,0.0294888375503636,0.3524455969925595,0.4038429261045295,0.0103079165089854,1.0,0.6589276956377669,0.3633735911107491,0.171970451169594,0.980854822121087,0.0,0.4090855036897948,0.021526193854277,0.0308318529378149,0.8536017358286779,0.0144410045370474,0.0324981929944245,,0.0217606316467063,0.0024334605870882,0.0347572701184231,0.4882209523761726,0.4488352677438458,CNc1nc(C)nc(OC)n1,1,2.592512101,CNc1nc(C)nc(OC)n1
3382,0.439428960162221,0.7546264259634491,0.008008867950672,0.2812234007215212,0.5002656538897811,0.0126340903972739,0.0114991135787827,0.0052246875684245,0.3525967917530582,0.3311318969882522,0.1728582627400421,1.0,0.4066167323327005,0.3568059554631631,0.1189090107838459,0.9478506672133732,0.0,0.5918841013438287,0.0072663924857671,0.0,0.7122304666153589,0.0174717961865183,0.0058635814977977,0.152997918339111,0.0790736641433735,0.0045344860777466,0.0347354251006247,0.4883121065086027,0.0,CCCCCCCCCCCCCCC(C)c1cc(C)cc(C)c1O,2,2.100336715,CCCCCCCCCCCCCCC(C)c1cc(C)cc(C)c1O
1790,0.9957721320439016,0.9413384197031812,0.0270314139234743,0.0315735942377896,0.3877009721260164,0.0608806039802249,0.1359519282410969,0.0276955931376662,0.3449568497775003,0.4584912958675844,0.0440082589745985,1.0,0.8281504902460697,0.362069264262985,0.2294388254547791,0.8464805091841064,0.0370900582121314,0.5678069466511053,0.0305454284226216,0.0,0.9950447172343762,0.0336717514850736,0.0477365777050556,0.0614740760161232,0.0072535438822354,0.062831682182967,0.1745625963383727,0.4132378235854701,0.0,O=S(=O)(F)C1CCC(S(=O)(=O)F)C1,0,4.472043238,O=S(=O)(F)C1CCC(S(=O)(=O)F)C1
1828,0.5732553724252767,0.7432785672732396,0.0170589283239969,0.284232202395265,0.4267766396360848,0.0118621935246749,0.011440671520199,0.006034055035829,0.3473819341279492,0.3590604332528675,0.0088237253238037,1.0,0.5304087635502232,0.3569815926991231,0.232271328321076,0.9487459892721832,0.0,0.5551352159963406,0.0154774519135791,0.0,0.8556416782449853,0.0103605389184842,0.0114112463458498,0.1842186715196876,0.0615483608011545,0.0139625960406593,0.0348051638634669,0.488020709295922,0.0671236010726705,NC(=O)C(c1ccccc1)c1ccccc1,2,2.546674248,NC(=O)C(c1ccccc1)c1ccccc1
687,0.1778752641216421,0.7107023486984454,0.0,0.2272912885351009,0.3198848875664945,0.0,0.2091793769015683,0.0054506833047608,0.3527105894430303,0.2832789357218185,0.0095658209163945,1.0,0.4877382663668489,0.3572506184761702,0.2288698507818081,0.9500601567211496,0.0,0.6015860581213548,0.0,0.0233178474462912,0.5753051818227366,0.0063445084526332,0.005703853400214,0.0573864152797742,,0.0069812980203296,0.5908965416807038,0.7858199185749402,0.0,BrCCc1ccccc1,2,2.098235587,BrCCc1ccccc1
7092,0.5749474384637334,0.9378632322830868,0.0238642886834656,0.0157205223924836,0.4490006836548165,0.0467380523352274,0.1437071339969229,0.048982814913862,0.351448018003616,0.4375999304420319,0.0397479994135888,0.8984799739968086,0.7183275286496896,0.362242595631329,0.1721376793357583,0.8234934980405749,0.0056513233957859,0.4281254269334719,0.0548768879869254,0.1071478329577931,0.8538461460365413,0.0,0.0578002478854266,0.0241750525141397,0.0016118986404967,0.0,0.1749167117950884,0.4881385301760121,0.0630480877425728,CC/N=C(\O)OCCSCSP(=S)(OC)OC(C)C,0,4.611490889,CCN=C(O)OCCSCSP(=S)(OC)OC(C)C
10252,0.5759810668634942,0.748666763940047,0.0292404837783804,0.0579524957016848,0.4685955086746757,0.0229834874354669,0.1357082293062568,0.0332906215966983,0.3524411691455559,0.3991296136364665,0.0073150520623366,1.0,0.6884564072194843,0.3572462090174118,0.2558406571469115,0.8483965965008017,0.0110929921398446,0.26681320918268,0.0265296959465526,0.0536485676304989,0.9948844179710996,0.0473665745241502,0.039319967997073,0.1612833421327529,0.0866576849488682,0.019985791957589,0.1745091658764064,0.4882041203379362,0.1937224816901066,COc1cc([S+](C)[O-])ccc1-c1nc2ccncc2[nH]1,1,3.337828202,COc1cc([S+](C)[O-])ccc1-c1nc2ccncc2[nH]1
644,0.4425660893238756,0.7477107151536674,0.0295334428630812,0.2581371617073444,0.3928844242478464,0.0489925678438977,0.0098681440763771,0.0224553625521826,0.3468498424484095,0.413623515383013,0.0095658209163945,1.0,0.5810223502306597,0.3588786852470756,0.2112316712506514,0.9579953204009884,0.0235981494225823,0.579521114179474,0.02679549577055,0.0,0.8558326975276993,0.0697072540732853,0.0227826058099251,0.1096168434046578,0.126405677855564,0.0646541118480453,0.0348563307305234,0.487863691366238,0.0,O=C(O)C1C2C=CC(C2)C1C(=O)O,2,1.7164207340000002,O=C(O)C1C2C=CC(C2)C1C(=O)O
10260,0.9956569357248746,0.9352079830659816,0.0439478216116708,0.2600887185853481,0.5836022468523728,0.0702065359934573,0.0115362733265225,0.0496676538164955,0.3471717764367842,0.4388729266553325,0.0593473827683866,1.0,0.6284960209662432,0.3570267805849685,0.2003034487407677,0.9490059435032772,0.0337598598817157,0.4095074467558376,0.0398735654891255,0.2082155464790209,0.9953551343818032,0.0341157668555305,0.0622079308560989,0.2439695004324771,0.2532433606054061,0.0161442516720123,0.0608288120778875,0.4132593235027082,0.0983474946872573,COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)(C)CN(C)Cc2ccccc2)C1c1cc([N+](=O)[O-])ccc1F,0,4.247206128,COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)(C)CN(C)Cc2ccccc2)C1c1cc([N+](=O)[O-])ccc1F
13057,0.573402535991425,0.7264474439736469,0.0353688711177972,0.2846069639237247,0.3332721828183384,0.0244962839219488,0.0064796646702879,0.0239825718374223,0.3473066788310155,0.4129092823442536,0.0374300409808614,1.0,0.6044361641641572,0.3613995833043991,0.1111676025875069,0.9703392349338484,0.0119220905913562,0.5840989546736006,0.0320899409134174,0.0,0.8556552942878647,0.0,0.0225946690840019,0.0381548734403403,0.0145070877644708,0.0,0.0348385519699182,0.4879528737802145,0.2146284864099958,NCCCC[C@H](N)C(=O)O,3,1.164917666,NCCCCC(N)C(=O)O
4387,0.5760706098908417,0.9354397968881036,0.0200676973020051,0.1127136666582177,0.4117842191697189,0.0238309007783555,0.1357761410728152,0.0343663963270689,0.3490122086497687,0.4817822747657137,0.0522535446848325,1.0,0.6920106607586977,0.3617648681878023,0.1803712404210265,0.8479245199807323,0.006048062309157,0.5443648363250819,0.0363822488820243,0.0767662601210404,0.8568352184556102,0.0411818340187519,0.0381627026527454,0.0129087470659252,0.0131805639594216,0.1946573398903622,0.1745148539378308,0.4876759036443088,0.1595545537743513,CNC(=O)ON=CC1(C)SC(C)C(C)S1,0,4.997164374,CNC(=O)ON=CC1(C)SC(C)C(C)S1
8174,0.5765432319135415,0.752318927658929,0.0381163522635048,0.2287441406904183,0.4655586692195651,0.023439002723562,0.2091795458272122,0.0245134100203779,0.3524455969925592,0.3816165856411265,0.0095658209163945,1.0,0.699378400578737,0.3571963374022989,0.2291890569546334,0.9494216258089212,0.0,0.3764615946580834,0.0345827122357716,0.0795379690333354,0.8537598534496715,0.0314375359713175,0.0434546025437964,0.1464529436568605,0.0983885863805949,0.0076760701868949,0.5908965432276593,0.4881716524209469,0.2350391414110164,COc1cc(Cc2cnc(N)nc2N)cc(OC)c1Br,2,2.130081608,COc1cc(Cc2cnc(N)nc2N)cc(OC)c1Br
6306,0.582607003176504,0.7801022780120336,0.062910983986223,0.3038629680353606,0.4541049012146949,0.0707505116885044,0.010823331217506,0.0157009566501404,0.3545077489479962,0.596427637187692,9.134120781371808e-05,1.0,0.6176325084941635,0.3571540667972869,0.3972856972775616,0.9501553743050188,0.0,0.4832005444937894,0.0570787162586878,0.0,0.9955103378803798,0.086048535651221,0.0799114145531869,,0.1323839235092896,0.0239350732359863,0.0349790281841375,0.4854588623023896,0.438264360569019,[O-][n+]1onc2c1c1no[n+]([O-])c1c1no[n+]([O-])c21,2,1.941581035,[O-][n+]1onc2c1c1no[n+]([O-])c1c1no[n+]([O-])c21
2676,0.4423785742051582,0.7278724675674608,0.0177200657178487,0.2797766223463837,0.513167712508885,0.047020697610018,0.0660681150541074,0.0186257590647555,0.3491457837231229,0.5353018627396257,0.0657521525415077,1.0,0.6032180694733456,0.357460242675059,0.2392597669932394,0.9509027254211528,0.01216843634027,0.4176061250969866,0.01607729746233,0.0439456013476431,0.8566206835145791,0.0313570620231321,0.0381384921421648,0.2757552467549907,0.0753642695014422,0.034306317146458,0.2040105829035972,0.4879191964856724,0.0,O=C(OC1CCCCC1)C(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1,2,2.642664529,O=C(OC1CCCCC1)C(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1
10729,0.996523803629976,0.9361529086853296,0.0354995150339476,0.2753933963427385,0.4973101125773799,0.080983636496524,0.066027414233704,0.0162358704725341,0.346848960791295,0.4741257875543099,0.009205005846731,1.0,0.8077884618385655,0.3572272324432775,0.3251759548248832,0.949852859708408,0.0336319802468345,0.4139251606652956,0.0322084732673622,0.0530777646239325,0.9966678625832872,0.0243388604494718,0.0591176894425556,0.1863813893767701,0.0940616523120555,0.0104719470304945,0.2040017883956499,0.4131881022353576,0.0526965541294022,O=C(O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-],2,2.42157871,O=C(O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
12113,0.4400597345193686,0.7042407568359791,0.019671806647004,0.2836355109637024,0.3652811890157224,0.0369876821563288,0.0065336992758991,0.0365936024491768,0.3524253761425022,0.3178840757307563,0.0572127676455688,1.0,0.4904793461839067,0.3613931977559697,0.0983189638066513,0.9703153092636272,0.0060587090966886,0.4968738427323818,0.0178480989924749,0.0289035036829259,0.8532395170027066,0.0,0.0179467617403956,0.0295166977642891,,0.0,0.0347630867412408,0.4882070084588399,0.0,CCCCCCOCC(O)CO,2,1.848203901,CCCCCCOCC(O)CO
6812,0.4428617437246742,0.9378634181329016,0.0177200657178487,0.0307406593074371,0.4447008522908636,0.0448711045117825,0.2091795235145981,0.014436951364793,0.3513537253396509,0.5700388395194893,9.134120781371808e-05,0.8334660474975618,0.8095293441048812,0.3571036285730595,0.2979431970224391,0.8698212600951335,0.007764696462892,0.4705487522012008,0.0196009410750525,0.13032824840507,0.8551058082112176,0.0154168328399009,0.0495760585192341,0.1094339024654252,0.0456588129002588,0.0052359735152472,0.5908965431134419,0.4881025507013381,0.0,COP(=O)(OC)OC(=CBr)c1ccc(Cl)cc1Cl,1,3.222970674,COP(=O)(OC)OC(=CBr)c1ccc(Cl)cc1Cl
4239,0.5760677440621531,0.728773042662856,0.0202418891902056,0.289031037827369,0.4819019536049393,0.0355504021401366,0.0110422922672223,0.0378768135137651,0.3491154037381096,0.464416030370065,0.038731355634728,1.0,0.5833350241590936,0.3571903334779349,0.1835489017887421,0.9497402868362868,0.0,0.4587954169324122,0.0183653310824158,0.0286317194552897,0.8566531066564135,0.0188198835219952,0.0327199410322226,0.1705735427562322,0.0373684094778505,0.0159805426828953,0.0348424242993897,0.4877007648828084,0.118396782088829,CON=CC1=CCCN(C(=O)Oc2ccc(C(C)C)cc2)C1,2,2.480544445,CON=CC1=CCCN(C(=O)Oc2ccc(C(C)C)cc2)C1
321,0.5755038462749005,0.7288550021772182,0.0188483540846018,0.2857593981608598,0.376118506970136,0.011719501361781,0.0109369463858972,0.0127657981181328,0.3548155910550822,0.3748926745844556,0.0090982735100735,1.0,0.6085938997069869,0.3572481280550958,0.2114503856727446,0.9500488741792696,0.0,0.420251621444858,0.0171009859736714,0.0,0.8537306972023335,0.0196212739962895,0.0191318071336124,0.0922689895642572,0.0239506741958061,0.0157202627488693,0.0347527683606651,0.4882400451063314,0.1953285137777796,NC1=NCC(c2ccccc2)O1,0,3.81208942,NC1=NCC(c2ccccc2)O1
9223,0.5735992029096384,0.753911889068838,0.0164255032759951,0.2834122216692754,0.4558325495313667,0.0243535917590549,0.0123836548461484,0.0307974968693874,0.3529471653569054,0.3576995923366868,0.0384466847597222,1.0,0.5322915811614103,0.3559627617239891,0.1756612181522344,0.9437468563175904,0.0060587090966886,0.383788119109548,0.0149027495914225,0.0786267279707975,0.8536012896785823,0.0220989586662641,0.0190576683595308,0.1817572522572896,0.0450107304231596,0.0112819549522427,0.0347572418633723,0.4882128395640255,0.0637335553241422,CC(C)NCC(O)COc1cccc2ccccc12,2,2.630695887,CC(C)NCC(O)COc1cccc2ccccc12
11551,0.4396140795843113,0.7042267289127924,0.016017735901344,0.2832516250901212,0.2393144360165433,0.0252681807945478,0.0059366192829242,0.0232360061678245,0.3524658694710766,0.2871125416241943,0.0287893285198262,1.0,0.5061179535012578,0.3618752941828441,0.089630327803794,0.9725440237502808,0.0060587090966886,0.6920515209638699,0.0145327849715342,0.0,0.7113908042348999,0.0,0.0112067748792728,0.0258174941318504,,0.0,0.0347451543356607,0.4882590152372557,0.0,CCC(O)CO,3,0.954787394,CCC(O)CO
12072,0.5958772386658453,0.9361534699891284,0.0331993903283912,0.2661628562414228,0.4905065654258941,0.0235625903194555,0.0660274158609668,0.040400877437394,0.3490023771810954,0.5192947423530444,0.038731355634728,1.0,0.6903736323384176,0.3574229928383703,0.206854564232233,0.950851092305384,0.0110882265560011,0.4469442404009862,0.0301215854600312,0.085352973795941,0.8580678729656189,0.0441828362484811,0.0517619919066674,0.0958913986812902,0.0660814092949368,0.0114926388008392,0.2040017874839788,0.4877720195848305,0.2246735410264367,CN(C)/C(O)=N/c1ccc(-n2nc(C(C)(C)C)oc2=O)c(Cl)c1,2,2.529936992,CN(C)C(O)=Nc1ccc(-n2nc(C(C)(C)C)oc2=O)c(Cl)c1
702,0.5736015111312203,0.7119106624019023,0.004762564579663,0.2697533891647937,0.3388082184791351,0.0,0.1358647285913136,0.0051053775652551,0.3473657992491203,0.3038303502992878,0.0103079165089854,1.0,0.5779876282767465,0.3574515428243153,0.2291146227144175,0.8452558198104071,0.0,0.6043636671492527,0.0158474165334674,0.024880933399369,0.5907760093590834,0.0063445084526332,0.0121750705329429,0.0521474068576111,0.0072535438822354,0.0069812980203296,0.1745121544346335,0.535691907515756,0.1230125565642215,CC(=S)Nc1ccccc1,2,1.758868819,CC(=S)Nc1ccccc1
7189,0.996523642215576,0.9362603581029936,0.0140659949721886,0.2566506409449511,0.5033601072840206,0.06788825373661,0.0109430036329503,0.01843767344886,0.3490549467435008,0.4660808059850348,0.0965086107816803,1.0,0.5913513853747884,0.357261635079082,0.1758750416699737,0.9500828962356392,0.0236364622503778,0.3947116065654177,0.0127619834413893,0.0,0.9966183234242098,0.0280470851629757,0.0361154810164072,0.1502035975857957,0.0627214503600532,0.018871444856078,0.0608763523148256,0.4131882746514841,0.0,CC1CC(OC(=O)C(C)Oc2cccc(C(F)(F)F)c2)CC(C)(C)C1,2,1.95230801,CC1CC(OC(=O)C(C)Oc2cccc(C(F)(F)F)c2)CC(C)(C)C1
287,0.5757992042862916,0.7732996389561312,0.0117817058928323,0.3098310944319553,0.4631119628173086,0.011719501361781,0.0116972171512225,0.0430753411516309,0.3526840510122246,0.3664961914231674,0.0192231771562905,1.0,0.576645844823063,0.3566236179528118,0.20558858838003,0.947009427251089,0.0,0.3751448345526245,0.0106894631921122,0.1644246593957372,0.8535880598557963,0.0765462581499172,0.0280072132873359,0.2076407027070893,0.1055262482315027,0.0354312120496147,0.0347571916559136,0.4882211098408349,0.2148008218705851,COc1ccc2c(c1)c1c3n2CCN(C)C3=NCC1,2,2.260958501,COc1ccc2c(c1)c1c3n2CCN(C)C3=NCC1
6354,0.1201077658473479,0.7051376834217603,0.0,0.0553149701071392,0.382142839858776,0.0,0.1357363762559306,0.0187495234158608,0.3524254269887918,0.1961909149150093,0.0875879453628142,1.0,0.4040582315462744,0.361913103329176,0.0934052305738551,0.8675487200436854,0.0,0.6784239152362777,0.0048813778488173,0.0,0.306355972915548,0.0,0.0072430221423684,,,0.0,0.1650528967154974,0.7932450651385101,0.0,CCCCP(CCCC)CCCC,2,2.430981846,CCCCP(CCCC)CCCC
10747,0.5749400692248001,0.9389178764888602,0.0364932005780003,0.2569008512634368,0.590643413388554,0.0363584774466237,0.012241082030642,0.0272441054610422,0.3489249390289359,0.3829385252883046,0.0083561779174827,1.0,0.559735484286642,0.3567999778419388,0.2668783515804826,0.9478892333495148,0.0231816071872899,0.5330244121138814,0.0331100375352453,0.1303791519701886,0.8558304879678861,0.1411651548327758,0.0381802305613466,0.6407247940338903,0.4126901670679685,0.1033651399088288,0.0348173308320444,0.4879716182367969,0.0976628591547719,O=C1NC(=O)C2C3C(C(O)(c4ccccc4)c4ccccn4)=CC(C3=C(c3ccccc3)c3ccccn3)C12,0,4.930763156,O=C1NC(=O)C2C3C(C(O)(c4ccccc4)c4ccccn4)=CC(C3=C(c3ccccc3)c3ccccn3)C12
11193,0.5747671885550936,0.934973239737808,0.0,0.2631018777421529,0.465869615291918,0.011091493833384,0.0073866641699029,0.0325835591170405,0.3524241178642816,0.366208868322497,0.1524251121376986,1.0,0.3884858292513484,0.3609095288554498,0.0838493744924812,0.9679634905686608,0.0,0.5154511388494749,0.0,0.0,0.5707730067058882,0.0,0.0069893287894562,,,0.0,0.0175719956741729,0.535410725203819,0.0626481601392762,CCCCCCCCCCCCCCCCC[N+](C)(C)C,2,1.912766395,CCCCCCCCCCCCCCCCC[N+](C)(C)C
4283,0.4440152545002984,0.9401045323727456,0.0208238484530572,0.0330888063422271,0.3403729217590938,0.0415253166469615,0.1358536481396245,0.0219295967420514,0.346866215536583,0.5083110769193507,0.0205244918101572,1.0,0.6548548166397729,0.3604712536643826,0.1667417255337726,0.8476032520739275,0.010321898159035,0.5687531347584123,0.0219033422531922,0.0236892679203112,0.8558682402574853,0.0219780219780219,0.031707763141304,,,0.0111071771362334,0.1745516271135582,0.4879433296989771,0.0,CC1(C)COS(=O)(=O)OC1,0,4.220625793,CC1(C)COS(=O)(=O)OC1
8371,0.996523528739407,0.936153045869888,0.0284328668421781,0.2758444424761444,0.4582592896163223,0.0447678512127941,0.066121442484236,0.015115935560684,0.3472571160692912,0.5031831101078107,0.009205005846731,1.0,0.8996585501235268,0.3573336995264295,0.4314820124613062,0.9502729819486898,0.0428757282659929,0.5256338704203359,0.025796950485803,0.0,0.9966662333308776,0.0520529242489084,0.066242785369549,,0.1578272880352551,0.012526341759891,0.2040193886563918,0.4131883760521647,0.201343850447777,O=[N+]([O-])c1c(Cl)c(Cl)c2[nH]c(C(F)(F)F)nc2c1Cl,0,4.358339117,O=[N+]([O-])c1c(Cl)c(Cl)c2[nH]c(C(F)(F)F)nc2c1Cl
10690,0.575173725419478,0.7733248812652145,0.0479542350402818,0.2981292619403529,0.6029728214830463,0.0952413685813167,0.0660279052328763,0.0411030121209701,0.3471711459475796,0.4455605362694121,0.0197823962175663,1.0,0.6160701846918937,0.3566199806571969,0.2786140158008276,0.9469823801583194,0.0177751392872759,0.3751251402438071,0.0435085576767658,0.0947845238820134,0.8571826898695019,0.0846582781800264,0.0624507978088544,0.5389675733477283,0.29994950503987,0.0438259818601044,0.2040017953910271,0.487863542836817,0.0328696567029424,COc1ccc2c(c1)c(CC(=O)Oc1ccccc1C(=O)Oc1ccccc1C(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1,1,3.977365718,COc1ccc2c(c1)c(CC(=O)Oc1ccccc1C(=O)Oc1ccccc1C(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
8123,0.4422692849043448,0.7078254061715257,0.0104119242265286,0.3062814054647803,0.3500410104895065,0.0235816948864559,0.0063421092026952,0.0127756549743119,0.349125722980998,0.3895015679799387,0.0678968903530615,1.0,0.4742502448818179,0.3615900151677472,0.1082736177748097,0.971268516243207,0.0,0.4102546643151613,0.0094466694204486,0.0280895348853616,0.8565173473861084,0.0,0.0123201488776972,0.0310694430434283,,0.0,0.0348392628566713,0.4879543817383851,0.0,CCCCCOC(=O)CCC,3,1.199275591,CCCCCOC(=O)CCC
4297,0.4398902079158509,0.9378623645968698,0.00365407074566,0.0145736133790602,0.4120392392243094,0.0111922302880862,0.1437324970703237,0.0134787460572355,0.3513605944081209,0.3210303032092611,0.0277482026646801,0.9208199134810272,0.7035681178583457,0.35722485113796,0.2378170612883888,0.8231145769310942,0.0054260711863822,0.5174246549090421,0.0274528115515166,0.1014498484062753,0.8531343286073896,0.0161929921688284,0.0317886523361518,0.0771095837009345,0.0239506741958061,0.0052359735152472,0.2040017905943587,0.488257323468985,0.0,CCP(=S)(OC)Sc1ccc(Cl)c(C)c1,1,3.498979257,CCP(=S)(OC)Sc1ccc(Cl)c(C)c1
5989,0.177873749928052,0.5121850546890868,0.0,0.2272844885564313,0.3794758796189357,0.0,0.2091794015030259,0.0054506833047608,0.3524254231376642,0.197249241060784,0.1050527135947942,1.0,0.4133230418455212,0.3609932013499686,0.1084120345808563,0.9683480903907346,0.0,0.7285405570116519,0.0,0.0233178474462912,0.3126590561047995,0.0,0.0056717517997601,,,0.0,0.5908965421952828,0.7918108976266836,0.0,CCCCCCCCCCCCBr,2,1.901760751,CCCCCCCCCCCCBr
7742,0.4401570956768676,0.936568975035352,0.019671806647004,0.256159047237319,0.3738324704612639,0.0369876821563288,0.010060313527777,0.0360852126161127,0.352435628103269,0.3246987608391229,0.0268375899283234,1.0,0.5339290519817682,0.3580620833995046,0.1538127568122012,0.953995472781588,0.0055595223406923,0.4981144827055955,0.0178480989924749,0.0880966757337387,0.8533475485737175,0.0153169983529379,0.0178249468065953,0.0379734386122595,,0.0069812980203296,0.0347659751468676,0.4881907781860541,0.0,COC1C=CC=CC1(O)CCO,2,1.763519859,COC1C=CC=CC1(O)CCO
6025,0.5769654793492796,0.5081104493961641,0.0130723094281359,0.3215577516519516,0.2363822512865371,0.011719501361781,0.0051922824201227,0.0139285615317289,0.3252538798047805,0.3095658514298054,0.0095658209163945,1.0,0.6131277573541919,0.362285570306481,0.146355983686129,0.9755512836934498,0.0,0.4895500422956017,0.0118604191735062,0.0311036371654511,0.8532273910874144,0.0,0.0117269315642043,,,0.0,0.034757080124325,0.4882213322416727,0.1765949354300994,COCCC#N,2,1.287495659,COCCC#N
1158,0.5759868494377411,0.7299881126420854,0.0453294799976246,0.3031976580496747,0.4865517618095083,0.0471633897729119,0.0109272819923266,0.0314503572936485,0.347208655641305,0.4205960312056439,0.0482058353433089,1.0,0.6208411429662495,0.3572563090952029,0.173665685164799,0.950030769466508,0.0059250464290919,0.414169023485002,0.0411271349293295,0.0567212543406513,0.8568921539469633,0.0094099417609976,0.0425329743063664,0.1606447836386616,0.0299640473037035,0.0060459814369954,0.0348578577916105,0.4878635156978224,0.1447084896134006,CCOC(=O)c1ccc(OC(=O)CCCCCNC(=N)N)cc1,3,1.695439786,CCOC(=O)c1ccc(OC(=O)CCCCCNC(=N)N)cc1
12385,0.996523209570894,0.9361514204065918,0.0284328668421781,0.2758496505615679,0.4275193390619504,0.0447678512127941,0.0107361093887365,0.015115935560684,0.3472968935857645,0.5012985694857636,0.009205005846731,1.0,0.8364303358448741,0.3573417968647338,0.3115803833637591,0.950750383176527,0.016798532536063,0.5244463993905872,0.025796950485803,0.0530777646239325,0.9966657779132384,0.0424963919914811,0.0486279830532394,0.0832281087273516,0.0406773778846502,0.0153025948741964,0.0608763166024801,0.413188425258107,0.2398055664778995,O=[N+]([O-])c1ccc2nc(C(F)(F)F)[nH]c2c1,0,4.800025038,O=[N+]([O-])c1ccc2nc(C(F)(F)F)[nH]c2c1
7356,0.6090238892006357,0.7396076970206558,0.0300639363407826,0.1184527916580034,0.4803815510779877,0.0118621935246749,0.1356451983225283,0.0465255127557735,0.3491043464659457,0.3419145571960443,0.0266490702941339,1.0,0.6608464757124057,0.3574269552701332,0.194168178502451,0.8493945693184152,0.0,0.4637362021350683,0.0363642894344569,0.1955142975716826,0.8556431295498143,0.021916218546247,0.052855299024099,0.1187054549072679,0.0186008706335139,0.0157305330970243,0.1745016993965616,0.4880205928385069,0.3445672744780142,CN(C)c1ccc(NC(=O)CCCSc2nnnn2C)cc1,1,2.806752323,CN(C)c1ccc(NC(=O)CCCSc2nnnn2C)cc1
11295,0.4408110647994758,0.4998472771394976,0.00730814149132,0.3472284198269723,0.2013510263114029,0.023439002723562,0.0002582627817779,0.0213038351213646,0.3524658694710767,0.3278172919633071,9.134120781371808e-05,1.0,0.5201014065300962,0.3672443526156259,0.0884443820327621,0.9980501983626808,0.0,0.5055763549649055,0.0066306280418814,0.0622072743309023,0.8537291399237094,0.0,0.0120740579209929,,,0.0,0.0347879791460161,0.4881819137218121,0.0,COCOC,3,1.073618199,COCOC
9829,0.4405173010441185,0.9378619186970948,0.00730814149132,0.0157349294860134,0.3996363839541014,0.0223844605761725,0.1437062385285639,0.014436951364793,0.3513630714706665,0.3792867987178985,0.0073150520623366,0.8988576067117748,0.7926766748358588,0.3574705858366265,0.275777434386327,0.8234951050971601,0.0056513233957859,0.5266842416933987,0.0307681255724573,0.1055966260229412,0.8535440757614998,0.0125062767852494,0.0379585363685091,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.20400179029418,0.488253778667318,0.0,COP(=S)(OC)Sc1ccc(Cl)cc1,2,2.730341299,COP(=S)(OC)Sc1ccc(Cl)cc1
4698,0.4428183572773154,0.9378755854719018,0.0177200657178487,0.0307401304539036,0.4995034869147848,0.0448711045117825,0.1357305716223282,6.257541731269304e-05,0.3517176046533182,0.6688793272098106,0.0103079165089854,0.82160613267683,0.584164261605995,0.3572192873177136,0.2512289593250722,0.8698202837956029,0.007764696462892,0.4709856823056623,0.0196009410750525,0.0,0.8552604885588244,0.0251952936905159,0.0341690236562448,0.1793728741117116,0.0189444472133198,0.0200085774776548,0.1650821930704742,0.4881068754534934,0.0,Cc1ccc(OP(=O)(Oc2ccccc2)Oc2ccccc2)cc1,3,1.549609859,Cc1ccc(OP(=O)(Oc2ccccc2)Oc2ccccc2)cc1
582,0.5776542347625206,0.7116369292197537,0.0190740117579524,0.1184687023641014,0.2992860974054436,0.0,0.1356450868513791,0.0177179472771652,0.3252570943252409,0.3546146680052499,9.134120781371808e-05,1.0,0.7116562313364259,0.3640165635200739,0.2548191401026944,0.8493955555695375,0.0,0.5419999489657862,0.0263932041450404,0.0251673370741379,0.7231067686375615,0.0063445084526332,0.0253512590233301,0.0193631205988878,,0.0149018418688497,0.1745016928941032,0.5347930262163989,0.4411683787320659,N#CNC1=NCCS1,1,2.50233151,N#CNC1=NCCS1
7569,0.5736037977123634,0.7643825134135095,0.0328945545240404,0.2811850517436554,0.4838226200850128,0.0706023924964739,0.0104208874731132,0.0398631104787915,0.3488472658857554,0.4341267257483971,0.0205244918101572,1.0,0.6162297739129403,0.3577796109946518,0.1927917382138341,0.9526981532010608,0.0177241211403831,0.3778133193454694,0.0298450099674933,0.0498463261947567,0.856901162520161,0.0200628419829468,0.0440813390986926,0.0806220958708,0.1997104411046825,0.0091629536516826,0.0348663333240035,0.4878586845502501,0.0569172707402329,COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C1=COCCO1,2,2.189158105,COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C1=COCCO1
12777,0.5815809813426365,0.9378700180259346,0.0291494289277301,0.0208924700336012,0.4480887858935932,0.0345652543005936,0.1429084188227327,0.0111470834149044,0.3472927435755829,0.4341072288536813,0.039188780352313,0.8844036550880674,0.7825720178845832,0.3572407822742633,0.2312176721654813,0.8270248220185551,0.0114799567110164,0.4389804553030983,0.0414970995492178,0.103848099426138,0.995201277721748,0.0280821380245921,0.0517413854964185,0.096096763811492,0.028336852384863,0.0138395559296488,0.1748346409377268,0.4852863281831744,0.1383777011941847,CC(C)NP1(=S)OCc2cc([N+](=O)[O-])ccc2O1,1,3.061851907,CC(C)NP1(=S)OCc2cc([N+](=O)[O-])ccc2O1
6487,0.5755029099925195,0.7518005285531059,0.0096557730754765,0.1184608640065491,0.4147484810607846,0.0,0.135645168034765,0.0177179472771652,0.3545202965712817,0.3077512890914756,0.029998971518738,1.0,0.5601442260272819,0.3569953457439379,0.1924266262811434,0.8493923773011421,0.0,0.5387907407162374,0.0178480989924749,0.0786799899287968,0.7164362690537773,0.0225375006214616,0.0202638847081594,0.0991712653390299,0.0479013483916122,0.0263103603905137,0.1745016959841235,0.5353030149044224,0.169921928385951,Cc1cccc(C)c1NC1=NCCCS1,1,3.229151964,Cc1cccc(C)c1NC1=NCCCS1
2321,0.4397456681583456,0.935415072672472,0.024026603852016,0.2571616648580913,0.295765875021368,0.0379022711918217,0.0073008558785324,0.0355853062926765,0.3524658694710765,0.2956457654934734,0.0103079165089854,1.0,0.527133252593837,0.3606235316300132,0.1004486864036829,0.9664539847642444,0.0053748415262029,0.6898527137490426,0.0217991774573013,0.0236892679203112,0.7113274310491302,0.0,0.0168650998404425,,,0.0,0.0347537327249805,0.4882608856720064,0.0,CC(CO)(CO)CO,2,2.068146102,CC(CO)(CO)CO
2560,0.5732475578741429,0.7134848671715153,0.0207129990696569,0.3585607014118321,0.2930087862351803,0.0235816948864559,0.0087178590240578,0.013284044807376,0.349018065711805,0.4176336458414251,0.0103079165089854,1.0,0.6268826664308753,0.3591876332201454,0.1457362512430958,0.9595771514646302,0.0059250464290919,0.4093505885226975,0.0187927659345198,0.0515042751073539,0.8565162589740003,0.0,0.0173646043079087,0.0258174941318504,0.0072535438822354,0.0,0.0348405897634825,0.4879504821315578,0.1315433529293631,COC(=O)/C=C(\C)N,2,1.816,COC(=O)C=C(C)N
13145,0.4404141201592806,0.9368111642648076,0.0109622122369801,0.0272779492656033,0.4249539710150823,0.0328512176329117,0.6409655536150607,0.0289992416275061,0.3524258177424204,0.5463557626685066,0.0307410671113289,1.0,0.5618391496014464,0.3574727167135855,0.174539998765334,0.4909013398953005,0.00873915549145,0.4906997005119879,0.0099459420628221,0.1094011758143479,0.8539511492667596,0.0044862449501523,0.0274339518279707,0.0501367238684619,,0.0069812980203296,0.1399243114442275,0.4882797866118582,0.0,CCO[Si](OCC)(OCC)c1ccccc1,2,1.931,CCO[Si](OCC)(OCC)c1ccccc1
278,0.5767790566804922,0.7043486985720243,0.014184762168689,0.4319442386499361,0.2677615743295912,0.0128832962891735,0.0074273899616282,0.0238116717974818,0.3418096992064105,0.3318826889873296,9.134120781371808e-05,1.0,0.6391669325069643,0.360369476828082,0.1395422652591476,0.9654665201182316,0.0,0.5042106320478128,0.0128697401267936,0.0308318529378149,0.7275762031132446,0.0,0.0184260682970588,,,0.0,0.0347619062675138,0.4877001645978925,0.3440869384729246,C=CN(C)C=NO,0,3.620313937,C=CN(C)C=NO
9425,0.5815766575944241,0.7679127693050002,0.0453611512500247,0.315092888180855,0.4858226826012821,0.0604014646957197,0.0119288523953051,0.0279282620733894,0.3468490334966853,0.4780772956589564,9.134120781371808e-05,1.0,0.6331246536001723,0.3565336506442613,0.3313900323233094,0.946483886029298,0.0389822065495038,0.5248701098202132,0.0411558700454373,0.0730162464883231,0.995201826648092,0.0350373575555241,0.0415606304246005,0.2198941398118903,0.2316082869276722,0.0139813320730521,0.0349646242896155,0.4852841515250461,0.0578007490761396,O=C1c2ccccc2C(=O)c2c1ccc(C(=O)O)c2[N+](=O)[O-],2,1.929012908,O=C1c2ccccc2C(=O)c2c1ccc(C(=O)O)c2[N+](=O)[O-]
7278,0.5740465672769262,0.7417166790916819,0.0226568221857123,0.2788592919544322,0.5579137725762859,0.058740198971799,0.0114238138045337,0.0586300635366076,0.3491031142082643,0.4261934819451394,0.0855445351163566,1.0,0.5312012289913224,0.356996553243544,0.166613883793778,0.9487970422146492,0.0,0.3750082425308918,0.0205563836856378,0.0264315859727644,0.856585823659481,0.0365147320579446,0.038784798999872,0.2995589047408576,0.0660727659585856,0.0215791241667279,0.0348470880558326,0.4879209419388246,0.0404940998222582,CCN(CCCCCCOC(=O)c1ccc(OC)c(OC)c1)C1CCc2cc(OC)ccc2C1,2,2.219961998,CCN(CCCCCCOC(=O)c1ccc(OC)c(OC)c1)C1CCc2cc(OC)ccc2C1
5794,0.177868729877866,0.4913623220961189,0.0,0.2272953841194034,0.1572283478293697,0.0,0.2091793442276863,0.0054506833047608,0.352017521867157,0.1851758271262914,0.0197823962175663,1.0,0.4834678753255075,0.3625112263164748,0.141898437105398,0.975126524897124,0.0,0.7544562323645638,0.0,0.0233178474462912,0.2996517036975929,0.0,0.0055000528951301,,,0.0,0.5908965410342301,0.794220027628699,0.0,CCCBr,2,1.6075786280000002,CCCBr
2398,0.442932832444572,0.710297003781818,0.0171697777073972,0.3015661995378184,0.4492467920906826,0.0354438884111308,0.0070851649996181,0.012131138249959,0.3489075457952489,0.4066497369346447,0.1342182483131277,1.0,0.4704757016418973,0.3611625851360726,0.1164281907699186,0.9691493063995186,0.0,0.4762187841262797,0.0155780248199565,0.0561790697707233,0.8573316257993137,0.0,0.0182347596749931,0.0783929030712251,0.0072535438822354,0.0,0.0348667322581665,0.487942322933894,0.0,CCCCCCCC(=O)OC(=O)CCCCCCC,2,2.130997571,CCCCCCCC(=O)OC(=O)CCCCCCC
6654,0.5815736342259588,0.7260765663362294,0.0170787228567469,0.2152205968042565,0.2406707098182033,0.012180793724421,0.2092861013365045,0.0089418741402394,0.34724968200346,0.4906221269020133,0.0057876624172342,1.0,0.871301876302351,0.3672801649997708,0.4343581973626024,0.9928993760134384,0.0087185620890672,0.5184837798825879,0.0154954113611465,0.1609175597488423,0.9952002147108822,0.0,0.0285320361917434,,,0.0,0.590906796028569,0.4852885516819384,0.2018520936891137,O=[N+]([O-])C(Br)Br,1,3.4056123780000003,O=[N+]([O-])C(Br)Br
12101,0.5759292286660946,0.9354187878698892,0.0091292385043251,0.2579708304467394,0.3828812550731334,0.0114955351320421,0.0661037809200393,0.0424395014407413,0.352425425444215,0.3478888259764983,0.0190403006249754,1.0,0.6466927462345825,0.3620517114337223,0.1679061009220763,0.973460024484154,0.0,0.2214812256061097,0.0082828972180815,0.0257235867297421,0.9951906374215372,0.0,0.0303266368452012,,,0.0,0.2040193586524747,0.4877017683425553,0.1083624374047911,[O-][N+](CCCl)(CCCl)CCCCCl,0,3.918346676,[O-][N+](CCCl)(CCCl)CCCCCl
7202,0.5762112199645852,0.7515352682485208,0.0191096419169025,0.3339762990172155,0.5019670628532529,0.0118621935246749,0.0113423571721532,0.0375427441504016,0.3491302323708313,0.4082404249526621,9.134120781371808e-05,1.0,0.5861461540538778,0.357054908570673,0.2537617469640448,0.9491465584086002,0.0,0.4636133581493944,0.017338050681561,0.11088338810444,0.8556575823245302,0.0662444810975733,0.0340203579994157,0.2539492700337499,0.0955446324441163,0.0264588422753307,0.0348051691429529,0.4880206154145987,0.2200163556469875,CN(C)c1ccc(C=C2C(=O)N=C3c4ccccc4N=CN23)cc1,1,2.949958705,CN(C)c1ccc(C=C2C(=O)N=C3c4ccccc4N=CN23)cc1
2145,0.5740569203312418,0.9363605543786452,0.0168966131554464,0.2632540323982897,0.4383284234494168,0.0345101948086376,0.0662859461023007,0.028279511797393,0.3490527552565559,0.3946310100429166,0.0451154731272982,1.0,0.7052265764127151,0.3591096858263082,0.2308519789930415,0.9591431390191132,0.0104829498392046,0.3696057560703012,0.0153301844435265,0.0,0.8557420794534708,0.0497005725708103,0.0376946623196512,0.0685876187850858,0.0349164124699611,0.0292711290425422,0.2040149853443342,0.4879676538027047,0.0803874114922852,CC1(C)OC(c2ccco2)CN1C(=O)C(Cl)Cl,2,2.72741792,CC1(C)OC(c2ccco2)CN1C(=O)C(Cl)Cl
2366,0.5911663848496691,0.7357430738142249,0.0312120192402858,0.3411785094414806,0.3529247869677793,0.0237243870493498,0.0040777312198827,0.0238102495537298,0.3418191384887929,0.4188312997989258,0.0205244918101572,1.0,0.716817895429796,0.3635186070223029,0.171670856814033,0.9802733607526948,0.0118497788694004,0.5572360501770861,0.0283184569242649,0.0589213878231765,0.8586345374302453,0.0,0.036614200130613,0.0091278625869376,0.0072535438822354,0.0,0.0349025081890985,0.4858758313822642,0.3339063815042022,CCNC(=O)N(N=O)C(C)=O,2,2.4614303090000003,CCNC(=O)N(N=O)C(C)=O
545,0.4422943334647611,0.7287606102627641,0.0153724341336922,0.2659975346136691,0.4022592627196274,0.0353011962482369,0.0091298036671628,0.0251164715895361,0.3470691595985871,0.4119943870274232,0.0567452202392478,1.0,0.5247478317668406,0.3588629087875353,0.1617352170807203,0.9578427604492136,0.0,0.4144774496989082,0.0139473069808372,0.0243809785274503,0.8565403699724883,0.0549857399228215,0.0189615564241355,0.1074054546896451,0.0463244140048003,0.0594827523296925,0.0348412944211707,0.4879397183446718,0.0,C=C(C)C(=O)OCC1CCC2OC2C1,2,1.894860805,C=C(C)C(=O)OCC1CCC2OC2C1
9729,0.5755043403035811,0.9351983897573716,0.0169639145667966,0.2601525591691639,0.4661464840942271,0.023439002723562,0.0109628257560282,0.033059694959523,0.3524352956493743,0.3486492973666575,0.0397479994135888,1.0,0.5506561545251871,0.3572354094940383,0.1575601508777751,0.9499567811407176,0.0,0.3750867597349751,0.0153912465652556,0.1098562105138165,0.8536729008898553,0.0257619623292677,0.0263590593618714,0.1415136363260001,0.0391923478606474,0.0121296329047162,0.0347648487447229,0.488180159281198,0.1268439052466993,CCOC(C1=NCC(C)(C)CN1)c1ccc(OC)cc1,2,2.645626595,CCOC(C1=NCC(C)(C)CN1)c1ccc(OC)cc1
2410,0.4422892957678961,0.7457300938052513,0.0184207921772006,0.3354436823120169,0.4111862102709195,0.0362157852837298,0.0109389224383339,0.0179377671254238,0.3491205122047205,0.4310086100717753,0.0205244918101572,1.0,0.5348602682304017,0.3572517107641673,0.1967234947491724,0.9499944366762972,0.0059250464290919,0.4194793138924388,0.0167130619062157,0.0,0.8565244592703858,0.0115556796277628,0.0183348000451218,0.1094351405326146,0.0349164124699611,0.0060459814369954,0.0348409007919326,0.4879420053910777,0.0,CC(C)=CCOC(=O)c1ccccc1O,2,1.809225027,CC(C)=CCOC(=O)c1ccccc1O
10575,0.4426295918563683,0.7281822269254852,0.0208238484530572,0.2954268796712884,0.3811347283084977,0.0471633897729119,0.0091156358539286,0.0249803446982472,0.3470158149971478,0.4583642229341401,0.0397479994135888,1.0,0.5563755546459658,0.3588629111726793,0.1588782178479773,0.9578427673203066,0.0118500928581839,0.4142202142194796,0.0188933388408972,0.0243809785274503,0.8568705076184511,0.0,0.0244383851513898,0.0250683619342309,0.0290743092878209,0.0,0.0348583917580339,0.487861772486014,0.0,C=C(C)C(=O)OCC(=O)OC(C)C,3,1.3159999999999998,C=C(C)C(=O)OCC(=O)OC(C)C
6638,0.5742401979567398,0.9352059460250356,0.0184524634296007,0.2595425343470037,0.4119975017826434,0.0354438884111308,0.009339904073972,0.0312703542495501,0.348869035528482,0.4631898197109773,0.0394734512273189,1.0,0.5809255692045243,0.3587500100883963,0.1575800844809111,0.9572289356337084,0.006048062309157,0.45590342958474,0.0167417970223235,0.1444238876563287,0.8566826441775244,0.0192038120407299,0.0248280911356052,0.0596223893065223,0.017271424783737,0.0078539602728708,0.0348440277031176,0.487912758748958,0.082559787973544,CN(C)C(=O)OC1=CC(=O)CC(C)(C)C1,1,3.245638085,CN(C)C(=O)OC1=CC(=O)CC(C)(C)C1
3502,0.5737014190056755,0.7455168495075121,0.0151744888061917,0.2825178777140941,0.4126632265143699,0.0235816948864559,0.0110209654098698,0.0133465268276579,0.34901745689172,0.4636100666770635,0.038731355634728,1.0,0.5540019670585651,0.3571907604619425,0.1662687204837685,0.9497350196165693,0.006048062309157,0.4619769062778708,0.0137677125051633,0.0308318529378149,0.856616218965303,0.0094099417609976,0.0185650895906965,0.1042948137152223,0.0456588129002588,0.0060459814369954,0.0348394272611478,0.4879539832002878,0.0770850735476902,CCC(C)c1ccccc1OC(=O)NC,1,2.772474689,CCC(C)c1ccccc1OC(=O)NC
476,0.9965236566494806,0.9597031721646648,0.0317939785031374,0.0306246798834823,0.497256620109448,0.0742401026295239,0.1359877308307658,0.0226497144046103,0.3463182813458491,0.5774328917238276,0.0328833580614797,1.0,0.812270842723486,0.3572034087257737,0.2756627289643797,0.8450116866096337,0.0251807796284782,0.5279557488303861,0.0348664715073364,0.0,0.996617311853412,0.0176884071522125,0.0610271935926351,0.1391363923668724,0.0349164124699611,0.0122172715355769,0.1745590793534739,0.4131881589469726,0.0520520788335225,Cc1cc(S(=O)(=O)c2ccccc2)ccc1NS(=O)(=O)C(F)(F)F,2,2.777671867,Cc1cc(S(=O)(=O)c2ccccc2)ccc1NS(=O)(=O)C(F)(F)F
12904,0.9956565017857776,0.7401201497329973,0.0271383044003246,0.2928833571095253,0.5109279389452517,0.0578830501061423,0.0110914238692049,0.018946063281924,0.3253564346212371,0.4464864854927198,0.0484803835295788,1.0,0.620160796707343,0.3572227284972981,0.2227886875079801,0.9499514113211656,0.017757845123953,0.3946020824103563,0.0246224026148955,0.0,0.99519367514684,0.0248015434555316,0.0376187496876974,0.2321794640576862,0.0731219213435424,0.0112819549522427,0.0608287897924497,0.4132594900928049,0.0416876443250195,CCCCOC(=O)[C@@H](C)Oc1ccc(Oc2ccc(C#N)cc2F)cc1,3,1.854161455,CCCCOC(=O)C(C)Oc1ccc(Oc2ccc(C#N)cc2F)cc1
9918,0.4427335031763579,0.7615779563131791,0.0355905698845978,0.3143703004608809,0.4976492554152208,0.0716596736948607,0.0125249094293231,0.0364970424828507,0.3472082275046697,0.4106826389181902,0.0292568759261472,1.0,0.564578426954179,0.3558556391875168,0.2242810653906772,0.9432122784656546,0.0184079887108688,0.3800393022175208,0.0322910867261722,0.0479021713721843,0.8566917884685187,0.0216396650564988,0.0361637956982215,0.2549223329914339,0.0930321491212157,0.0105804675147421,0.0348673036403237,0.4878635962898867,0.0,CCOc1ccc(C(=O)COC(=O)CCC(=O)O)c2ccccc12,2,1.974887861,CCOc1ccc(C(=O)COC(=O)CCC(=O)O)c2ccccc12
11675,0.4394233300563197,0.7042267289127924,0.008008867950672,0.2828175943679355,0.2393144360165433,0.0126340903972739,0.0063979038508013,0.0113950958760366,0.3524658694710766,0.2367751814298826,0.0484803835295788,1.0,0.4422781940653091,0.3614727479763899,0.0793229621398524,0.97062151912636,0.0,0.6895062529721474,0.0072663924857671,0.0,0.7113012955051375,0.0,0.0056187172977702,0.0258174941318504,,0.0,0.0347353225386038,0.488312315176674,0.0,CCC(O)CC,2,1.67338071,CCC(O)CC
6032,0.4423307823924594,0.7081173121153149,0.0171697777073972,0.3109171505193721,0.3661981848496347,0.0354438884111308,0.0064233026383,0.0186218507747396,0.3472608326058478,0.3920275012833534,0.0584224106444807,1.0,0.519415416755141,0.3614645566772408,0.1326722642386584,0.9702438318581968,0.0,0.4102792193471432,0.0155780248199565,0.0280895348853616,0.8565749467788426,0.0,0.0179533142906914,0.0479109782646558,0.0048356959214902,0.0,0.0348438428396873,0.487913095934706,0.0,CCCCOC(=O)CCC(C)=O,3,1.361032408,CCCCOC(=O)CCC(C)=O
1482,0.5740448997887866,0.7690244473818084,0.0168966131554464,0.3025017145584861,0.5022107386691417,0.0226480012839626,0.0122775984634494,0.0254350015223226,0.3491237653763919,0.4363234185993724,0.0381721365734523,1.0,0.5516285810748409,0.3561537696141706,0.2131443368521309,0.9443964811708544,0.0,0.3720060745081688,0.0153301844435265,0.0286317194552897,0.8559402561359848,0.0436842305410394,0.0267337695664915,0.2820948789656272,0.146183315662714,0.0305644266276037,0.0348195768678579,0.4879681211449038,0.0579348237702207,COc1ccc2c(=O)c3ccccc3oc2c1CN1CCCCC1,1,3.247278182,COc1ccc2c(=O)c3ccccc3oc2c1CN1CCCCC1
6603,0.5737014771152047,0.7456271810176408,0.0151744888061917,0.2771419054120265,0.4270425366424512,0.0235816948864559,0.0110343819142653,0.0133465268276579,0.349039899883671,0.463624099474066,0.0467216441581272,1.0,0.553496149241962,0.3571982253890156,0.1784610791621269,0.9497714080619668,0.006048062309157,0.4619805778689522,0.0137677125051633,0.0308318529378149,0.8566163426242429,0.0188198835219952,0.0185939086053904,0.1545056145407149,0.0456588129002588,0.0217539019827372,0.0348394323091011,0.487953968979893,0.0723075502076832,CNC(=O)Oc1ccccc1C1CCCC1,1,3.069165338,CNC(=O)Oc1ccccc1C1CCCC1
695,0.4422615363999542,0.5234109221662536,0.0104119242265286,0.320260236501971,0.312211514660581,0.0235816948864559,0.0088252509036463,0.013284044807376,0.3417795098450671,0.4761787609482987,0.0292568759261472,1.0,0.511553798562162,0.3591706023191385,0.1359822208111756,0.9594538319510348,0.0,0.4117376980399583,0.0094466694204486,0.0,0.8552738538748847,0.0,0.0120534759485851,,,0.0,0.0348391459814832,0.487954461058633,0.0,CCC=CCCOC=O,3,1.232728509,CCC=CCCOC=O
3038,0.4417623761717788,0.7576010784911434,0.0202735604426057,0.2797619307782374,0.5223660507862354,0.0355865805740247,0.0660276132285317,0.0176011628185957,0.3489242325067526,0.4006757896260791,0.0088237253238037,1.0,0.5481273548744848,0.3569714391628866,0.297019033067628,0.9486396955911628,0.0289691534082059,0.5264306140437744,0.0183940661985237,0.0706502983327036,0.8560051467176047,0.0714978426072477,0.0237688342230068,0.4181845406054873,0.2427445609357719,0.0384819448957906,0.2040017888726895,0.4879716171930641,0.0,O=C1c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccc(Cl)cc1,0,4.619583723,O=C1c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccc(Cl)cc1
11197,0.4422726274485116,0.9354407002651064,0.0104119242265286,0.2670633056589739,0.3956677077310508,0.0235816948864559,0.0116648237830219,0.0117588753081838,0.3253877441076651,0.3932175428998427,0.0681714385393314,1.0,0.4861511203933007,0.3564519126130699,0.1514307683149456,0.9461435978427394,0.0055595223406923,0.4260926855503177,0.0094466694204486,0.0583792032532485,0.8566089485064882,0.0,0.0120434308041493,0.0352715754428424,0.0024178479607451,0.0,0.0348393225629308,0.487954344334199,0.0,C#CC(C)(CCC=C(C)C)OC(C)=O,3,1.305329909,C#CC(C)(CCC=C(C)C)OC(C)=O
4837,0.5769749988336843,0.9349735735888736,0.025843741958471,0.2695869669758899,0.4429533973005986,0.0243535917590549,0.0109347193180168,0.0302891070363233,0.325357947600559,0.3712110885420622,0.047921164468303,1.0,0.5709848165826688,0.3572291539797522,0.1674744758355924,0.9499883252654834,0.0060587090966886,0.3851315931259957,0.023447854743988,0.0528631719455289,0.8536013586985525,0.0103605389184842,0.0247863929744299,0.1125650645399719,0.0190096627068851,0.0060459814369954,0.0347572418538859,0.4882128337281172,0.1277063979084382,CC(C)(C)NCC(O)COc1ccccc1C#N,2,2.589521335,CC(C)(C)NCC(O)COc1ccccc1C#N
9415,0.5736930774558291,0.7520806358769537,0.0115204180605316,0.2966995275013476,0.4474963538670746,0.0118621935246749,0.0660678309644643,0.0130331573936737,0.3491452367885164,0.3671988866144124,9.134120781371808e-05,1.0,0.6386057652686054,0.3570103219310688,0.287398514113052,0.9487293429856624,0.0,0.5361683365678226,0.0104523984842226,0.1263630846698876,0.8556471413308152,0.0252205248358828,0.0239957123582355,0.1893006563552707,0.1007608521160168,0.0112819549522427,0.2040105764432213,0.4880211025953169,0.0659306902426809,CNc1ccc(Cl)cc1C(=O)c1ccccc1Cl,2,1.845336836,CNc1ccc(Cl)cc1C(=O)c1ccccc1Cl
8053,0.5732472006862583,0.756304350327774,0.0103010748431283,0.2870014380043991,0.3875784789349067,0.0,0.011303738560789,6.257541731269304e-05,0.3524312514037907,0.3050536682390468,0.0584224106444807,1.0,0.4416789113342063,0.3569476513257832,0.1392228239840463,0.9486351208117856,0.0,0.5937214566762701,0.0093460965140712,0.024880933399369,0.601319744559813,0.0128886858791925,0.0058831202111295,0.0845762194576071,0.0823457121221682,0.0052359735152472,0.0174252699511462,0.5357765254598335,0.0851837029801847,CC(C)c1cccc(C(C)C)c1N,2,1.658346511,CC(C)c1cccc(C(C)C)c1N
3423,0.4422699923085149,0.728170830271175,0.0104119242265286,0.2753903135340066,0.3949616422167239,0.0235816948864559,0.009127497856099,0.0127756549743119,0.3470463360130109,0.4119063491479858,0.0686389859456524,1.0,0.4653488765389402,0.3588628869086104,0.1188102230335739,0.9578426493465308,0.0,0.4144729328581813,0.0094466694204486,0.0243809785274503,0.8565235661281896,0.0,0.0123089907321805,0.0635418440806255,0.0190096627068851,0.0,0.0348392801277314,0.4879543348276008,0.0,C=C(C)C(=O)OCC(CC)CCCC,2,1.75326781,C=C(C)C(=O)OCC(CC)CCCC
3942,0.4417992877384356,0.7811183540171002,0.0615689146657693,0.2866405461970602,0.5814281565493558,0.0995289294329933,0.013436816037143,0.0437444195909671,0.3416236835141423,0.4306855361444569,0.0788555612468242,1.0,0.5474700615147722,0.3554236476299304,0.2223310907028103,0.9410755592337722,0.0342412956753056,0.5412587987826192,0.0558610657136186,0.1444818404032508,0.8547812103230545,0.0595179434243071,0.0471361145960554,0.2550045774828338,0.7219619193687031,0.0146556893894908,0.0348352915684183,0.4879716200281955,0.0,Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O,2,2.3502496930000003,Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O
9216,0.5740455128848352,0.7638453422874106,0.027308537381975,0.3092403575334565,0.5123011420862177,0.0462296961704186,0.0118521747007983,0.0442556875891272,0.3488420872427951,0.4607592786670176,0.0504321221210816,1.0,0.5672429044167031,0.3564664429700608,0.1758439760867512,0.9460693698806634,0.0059250464290919,0.3934626566933231,0.0247768538639751,0.1030727731394403,0.8581193486618437,0.0283477487578986,0.0387092022663654,0.2096688838267297,0.1088411778340712,0.0080127677993056,0.0348931202887832,0.4877380114969167,0.0508169851237146,CCOC(=O)COc1ccc2c(C)c(CCN(CC)CC)c(=O)oc2c1,3,1.6549438230000002,CCOC(=O)COc1ccc2c(C)c(CCN(CC)CC)c(=O)oc2c1
2355,0.4413727208489246,0.7079016817189482,0.0104119242265286,0.0625391594001019,0.2469459154093756,0.0207626583234807,0.1357495245382,0.010996086079682,0.3491630854531736,0.3419994563916576,9.134120781371808e-05,1.0,0.7195255179302908,0.3599925830719067,0.246936582268434,0.8484473198904826,0.0109982878532135,0.558389604127745,0.0163466891758409,0.0236589141987518,0.8541827082382069,0.0,0.0190397222044368,,,0.0104719470304945,0.1745266613897624,0.4881490497311453,0.0,O=S1C=CCO1,2,2.216172158,O=S1C=CCO1
2367,0.9965233897277904,0.9596879971930948,0.0297986896019319,0.0307642942865817,0.4633974830049825,0.0652757735836234,0.1359124179960417,0.0201117689797402,0.3465032956751148,0.5773355821676254,0.0388690869547773,1.0,0.8123794535663293,0.356978389549319,0.2232412805730131,0.8464761374944835,0.0212798453851576,0.5502400069170532,0.0300461557802481,0.0551706017672559,0.9966165169726502,0.0166750357136659,0.054128997807566,0.0763051707370843,0.0628104440521866,0.0045344860777466,0.1745499598362052,0.4131882762955484,0.1242469100206923,CC(=O)Nc1cc(NS(=O)(=O)C(F)(F)F)c(C)cc1C,2,1.889717585,CC(=O)Nc1cc(NS(=O)(=O)C(F)(F)F)c(C)cc1C
12524,0.5751730195610489,0.7732561665379067,0.0399453670896098,0.2851247235505102,0.565939089985585,0.0826072781840428,0.0660277008775233,0.0491104106353151,0.3488925291374701,0.4694682284841956,0.0402155468199098,1.0,0.6241351968497706,0.3566179927506336,0.2313431914320549,0.9469723903485646,0.0234644867549856,0.3751188047050344,0.0362421651909987,0.1228740587673751,0.8570799550906766,0.0658383946580312,0.056036646391163,0.3555846798395048,0.2567172764393389,0.0317340189861134,0.2040017922530451,0.4878636630406757,0.040382782803507,CCOC(=O)C(C(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12)C(=O)OCC,2,2.982920623,CCOC(=O)C(C(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12)C(=O)OCC
7639,0.5743704269884333,0.7406958130347474,0.0244977137314673,0.2980095759394078,0.5253847356281445,0.0354438884111308,0.066027559817529,0.0622419970313013,0.3488888713810298,0.3701115788636338,0.0097486974477096,1.0,0.634248538025082,0.357243163530437,0.2126184617826813,0.94995920234597,0.0,0.4947813407215992,0.0222266123094053,0.1570876412685008,0.8558483189304137,0.0248015434555316,0.0454337265420668,0.2504228668324861,0.0643190882067819,0.0221518327814767,0.2040017893424744,0.4879708773256808,0.141895202524261,CN(CC(=O)N1CCOCC1)Cc1cc(Cl)ccc1NC(=O)c1ccccc1,2,1.980862232,CN(CC(=O)N1CCOCC1)Cc1cc(Cl)ccc1NC(=O)c1ccccc1
13097,0.9965248853464984,0.936157563188888,0.0236227953839149,0.271707706048548,0.5919562413024003,0.0678691491696096,0.0123114686636508,0.0052246875684245,0.3490727234798778,0.4661822647927477,0.0553677613907235,1.0,0.576356397549725,0.3565469005242488,0.2622302166838638,0.9463764022907684,0.0116527067245972,0.3849557681616786,0.0214328047269265,0.0258894014028364,0.9966209306050564,0.0655371390488433,0.0424425983714237,0.6082418191178735,0.2592888833221853,0.0360296921875336,0.060876419660485,0.4131878904916307,0.0,O=c1c(C2CC(c3ccc(OCc4ccc(C(F)(F)F)cc4)cc3)Cc3ccccc32)c(O)oc2ccccc12,0,6.336502161,O=c1c(C2CC(c3ccc(OCc4ccc(C(F)(F)F)cc4)cc3)Cc3ccccc32)c(O)oc2ccccc12
11333,0.5732470021914591,0.7391188472026822,0.0103010748431283,0.2969623163591285,0.2991212361387174,0.0,0.0660271651891839,6.257541731269304e-05,0.3543465752026088,0.3229878938545205,9.134120781371808e-05,1.0,0.6202473878658852,0.3574439567529264,0.2534732064903111,0.950913077443604,0.0,0.6264514133852409,0.0093460965140712,0.0,0.5934973410772899,0.0146520146520146,0.0115931275885542,0.0554854058182344,0.0145070877644708,0.0060459814369954,0.2040017814434734,0.5357765788812798,0.1363869375621182,Nc1ccccc1Cl,2,2.098868465,Nc1ccccc1Cl
9622,0.4397626655745283,0.9378634789919748,0.00365407074566,0.0145734227655476,0.4235618694924741,0.0111922302880862,0.143732520538997,0.0129703562241715,0.3514700693781843,0.321202522392302,0.0379647779658519,0.9199464046224122,0.6812902526936061,0.3572248502279821,0.22440634549369,0.823114689818622,0.0054260711863822,0.5215143149950142,0.0274528115515166,0.0992497149237501,0.8531460239168777,0.0161929921688284,0.0321923799575742,0.078750952465774,0.0239506741958061,0.0052359735152472,0.2040017909733071,0.4882764223780798,0.0,CCOP(=S)(CC)Sc1ccc(Cl)c(C)c1,0,4.836072282,CCOP(=S)(CC)Sc1ccc(Cl)c(C)c1
3474,0.3445463948023477,0.7469009773970491,0.0,0.2143728850137831,0.3738548572876559,0.0,0.209327604972986,0.0298967833753548,0.3543130021056768,0.3030079599121248,0.0436402731379958,1.0,0.7020666783199382,0.3608074528287535,0.414806951168964,0.9652088597130531,0.0,0.711343081956036,0.0,0.1055885698188302,0.4557692149159713,0.0195360195360195,0.0347310036455688,,0.1323839235092896,0.0080613085826606,0.5909314745136022,0.7913886301720898,0.0,ClC1C(Br)C(Br)C(Br)C(Br)C1Br,3,1.835129748,ClC1C(Br)C(Br)C(Br)C(Br)C1Br
5156,0.4434247431842542,0.7578039384126477,0.0379936261604544,0.2921792012131026,0.4355626801502383,0.0826072781840428,0.0660641669045909,0.0360877161209767,0.3488290968345461,0.5303059343570931,9.134120781371808e-05,1.0,0.7160360981276103,0.3592993219442578,0.348988449574607,0.9597167602978914,0.0468059272877426,0.4566279705059804,0.0344713636608537,0.0,0.8578156507360366,0.035536121523511,0.0545274934910476,0.0460968860378987,0.0962106536458378,0.0090689721554932,0.2040105748622201,0.4878196067062251,0.0,O=C(CCl)OC1=C(OC(=O)CCl)C(=O)OC1=O,2,1.85,O=C(CCl)OC1=C(OC(=O)CCl)C(=O)OC1=O
240,0.5747672495918794,0.9349734143308192,0.0,0.2631018285100169,0.4742109264352664,0.011091493833384,0.0074306270670253,0.0325835591170405,0.3524241178604703,0.3662375297047876,0.1618995918462795,1.0,0.3875334963360209,0.3609000894697997,0.0843311414771482,0.9679171888726592,0.0,0.5154508657900809,0.0,0.0,0.5707731132896636,0.0,0.0069893314145006,,,0.0,0.0175720027856305,0.53541071666049,0.0598005389563939,CCCCCCCCCCCCCCCCCC[N+](C)(C)C,2,2.493696376,CCCCCCCCCCCCCCCCCC[N+](C)(C)C
3374,0.5740771270592051,0.7051359730190405,0.0276014964666759,0.3104782454869745,0.3517503524470309,0.0252681807945478,0.005052768111894,0.0551616268178971,0.3524253982706334,0.2606546112505065,0.0095658209163945,1.0,0.5666700952434326,0.3626630249443006,0.0920007745551783,0.9767132943162036,0.0,0.5475134177138027,0.0250426536879725,0.0572634389105794,0.7119429822630569,0.0,0.0242126220447825,,,0.0,0.0347445268864388,0.4882608549198952,0.2194342217341777,NCCCN(CCO)CCO,2,1.666071155,NCCCN(CCO)CCO
882,0.5742463331264804,0.9398491633073028,0.0320988143074882,0.0319688959673607,0.4115236245528837,0.0447245990415352,0.1359162712232244,0.0804331600899696,0.3457698182286335,0.4291003109666423,9.134120781371808e-05,1.0,0.6778868267811624,0.3637224499410672,0.1384476281186338,0.8462617017774098,0.0100431069485116,0.5388172305591514,0.0321330435875792,0.1717903167317382,0.8550235967676667,0.0103605389184842,0.0440793553756176,,,0.0108827665865919,0.1745516888406055,0.4879443644137554,0.1833472049556,O=S(=O)(O)CCN1CCN(CCO)CC1,2,1.937649854,O=S(=O)(O)CCN1CCN(CCO)CC1
3191,0.5737014743022015,0.7294134046071463,0.0151744888061917,0.2781120346145382,0.4236398116069481,0.0235816948864559,0.0110234077617646,0.0133465268276579,0.3490127535331479,0.4636016321635016,0.0482058353433089,1.0,0.5423110569309175,0.3571954322918936,0.1601402095404397,0.9497634915177045,0.006048062309157,0.4619483563551359,0.0137677125051633,0.0308318529378149,0.8566156522147471,0.0094099417609976,0.0185556355914681,0.1324721403053394,0.0349164124699611,0.0060459814369954,0.0348394317872412,0.487953969017967,0.072254038193881,CCC(CC)c1cccc(OC(=O)NC)c1,1,3.4054621610000004,CCC(CC)c1cccc(OC(=O)NC)c1
11615,0.5732477200128161,0.9410150497015992,0.0318256497555375,0.0322111566193871,0.4161192435407975,0.0320905086442613,0.1359166123381319,0.013174307200049,0.3457884614899597,0.4515687236266278,0.0073150520623366,1.0,0.7068780773490667,0.3559526697457329,0.2650896483186497,0.8461917819235941,0.0100431069485116,0.5630811424762076,0.0318852032111491,0.0720077784848557,0.8550252829224356,0.0243388604494718,0.0299033113613296,0.1433686130812277,0.0575264994862477,0.0104719470304945,0.1745516899712286,0.4879633786987877,0.0741853111293897,Nc1cccc2c(S(=O)(=O)O)cccc12,3,1.47373604,Nc1cccc2c(S(=O)(=O)O)cccc12
10204,0.3445536031192426,0.9356482200855728,0.0,0.0230706690903283,0.4640584885693329,0.0,0.1359021240215115,0.0187495234158608,0.3524254269887912,0.3563063762349616,0.0966803785356799,1.0,0.5060277651922455,0.3591602407835732,0.1454674079330914,0.8450119637239658,0.0072086322140487,0.6279413728310046,0.0101434959860634,0.0531079165316864,0.574648030921415,0.0109890109890109,0.0204208939723639,0.0858189367656642,0.0072535438822354,0.0408966306632415,0.2040017940258796,0.7888405263514342,0.0,CCCC[P+](CCCC)(CCCC)Cc1ccc(Cl)s1,1,2.86564274,CCCC[P+](CCCC)(CCCC)Cc1ccc(Cl)s1
6332,0.5776374358459309,0.7034436020315302,0.0107009244046794,0.4392285814857579,0.204328640270571,0.0,0.0007912653087366,0.0192645932147105,0.325330390695935,0.3447981337198284,9.134120781371808e-05,1.0,0.5593394369276623,0.3656986648666533,0.1380223177885691,0.9946873756080222,0.0,0.499214977451459,0.0097088773549325,0.0616637058756298,0.7243498370116824,0.0,0.0119294773386367,,,0.0,0.017841498295245,0.5347769402395532,0.4491005191840592,CN(C)C#N,1,2.681334184,CN(C)C#N
5528,0.5758743223231682,0.9361517475315774,0.0138601318315881,0.2657563422629912,0.490817409483843,0.011719501361781,0.0115621284555481,0.0168178322135737,0.3534066711704418,0.39250599646499,0.0482058353433089,1.0,0.5246630366795378,0.3568921432840849,0.2044631319946026,0.9484426801592056,0.0,0.3986111587458775,0.0125752051866884,0.0280895348853616,0.8536086143744351,0.0309422317885098,0.0204837935511226,0.2034278357436032,0.0403277447062418,0.0152335469831393,0.0347527012164724,0.4882401323637868,0.1116950187093558,CC(C)(C)c1ccc(CCOc2ncnc3ccccc23)cc1,1,3.352762609,CC(C)(C)c1ccc(CCOc2ncnc3ccccc23)cc1
9205,0.440691907128135,0.9679466699078774,0.00730814149132,0.2260476989185089,0.4620162079996424,0.023439002723562,0.0663734908918498,0.0340136441757503,0.3540176289091528,0.3739168750924533,0.0403681658835267,1.0,0.7000669677090948,0.3588731265278977,0.3226738438463913,0.9572363492806716,0.0139772912511046,0.5093942548404167,0.0066306280418814,0.0517788028056728,0.8539799747061482,0.1858567502847691,0.0485010309640722,0.0595162889840309,0.0589836625877498,0.1216904886030956,0.2040473383090602,0.488201009918337,0.0,CC1OCC2C(CO1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl,1,3.5084365660000003,CC1OCC2C(CO1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl
4120,0.4413991176446281,0.7100559686098099,0.0067578534808685,0.2785280996450249,0.3938450827175018,0.0118621935246749,0.0095646501491505,0.0059087712177403,0.3472867201390644,0.2869903286148454,0.0883300409554051,1.0,0.4232818802497174,0.3585157549431907,0.1123920027069815,0.9562545106697594,0.0,0.5190608498382153,0.0061313553995079,0.0280895348853616,0.8556368392194864,0.0,0.0056160026405267,0.0861409645211811,0.0086357123918685,0.0,0.0348050572896754,0.4880211604643811,0.0,CC(=O)CCCC(C)CCC=C(C)C,3,1.417934251,CC(=O)CCCC(C)CCC=C(C)C
12549,0.581574881459044,0.7299703142979816,0.0170787228567469,0.3173350830480821,0.3345486504632187,0.012180793724421,0.0088955074966029,0.0050394769050991,0.347333039830487,0.3966542938898618,0.0489479309358998,1.0,0.5808767303977438,0.3590860988737128,0.132440557739227,0.9591449883040792,0.0,0.5226559107699307,0.0154954113611465,0.0280895348853616,0.9952006484359264,0.0,0.0178754614819122,0.0329918196889288,,0.0,0.0349585868651152,0.4852884830090811,0.1245388515064043,CCCC=C(CC)[N+](=O)[O-],2,2.363508867,CCCC=C(CC)[N+](=O)[O-]
1616,0.577306182535964,0.7753515725561786,0.0257566460143708,0.2781842165471651,0.491896411205705,0.0,0.0078142153356547,0.0437524773532031,0.3488936841319272,0.4712227842013869,0.0660363566379191,1.0,0.6037821678234389,0.3598604943077334,0.1622598643741568,0.963370284913969,0.0,0.470118621473944,0.0233688331746915,0.1453587307589738,0.855916384347255,0.0517505314404087,0.0471511187699734,0.1113389264108928,0.0510179336975878,0.0353294191327922,0.0348156025111411,0.4879707581849237,0.2898431758572961,CN(CCn1cnc2c1c(=O)n(C)c(=O)n2C)C1CCCCC1,2,2.044954661,CN(CCn1cnc2c1c(=O)n(C)c(=O)n2C)C1CCCCC1
6181,0.4395858695985988,0.9349718281885424,0.016017735901344,0.2657842407440393,0.3662814511731671,0.0252681807945478,0.0075490064204905,0.0227276163347605,0.3524240966274924,0.2434296502787017,0.0769038226553214,1.0,0.4544039847809648,0.3605353355384685,0.0923510269255729,0.966076825881868,0.0055595223406923,0.6734023013999866,0.0145327849715342,0.0289035036829259,0.7121812088560944,0.0,0.0112237556306586,0.0392661070671372,,0.0,0.0347445677633765,0.4882608176086125,0.0,CC(CCO)CCCC(C)(C)O,3,1.366196255,CC(CCO)CCCC(C)(C)O
7986,0.5761080239822898,0.7271047793907993,0.0282824283932777,0.1191408791355955,0.508921590914967,0.0474125956648115,0.1356753075603721,0.0528022411408464,0.3488762722793963,0.4924051816750047,0.039656327758634,1.0,0.6796947881318871,0.3572735663534626,0.1916642038194753,0.8490255345364376,0.006048062309157,0.4099190641078793,0.0438354196224923,0.1411784236275175,0.8570600745428903,0.0063445084526332,0.0582986550869473,0.1007783658966914,0.0154160811267991,0.0069812980203296,0.1745115390003034,0.4876527462418663,0.1513514623345125,CCOC(=O)CCN(Cc1ccccc1)SN(C)C(=O)O/N=C(\C)SC,1,3.083,CCOC(=O)CCN(Cc1ccccc1)SN(C)C(=O)ON=C(C)SC
7178,0.5747605611447464,0.7585050240508514,0.0395732298739088,0.11727724299991,0.4823645989362448,0.0607120692056787,0.1356451717133282,0.050247873155302,0.3472501667068537,0.4387415489338792,0.0479521634516949,1.0,0.6907697637629424,0.3578699433878773,0.2067762818477658,0.849392481179193,0.0112590751619061,0.449247779002425,0.0449920080458324,0.1598759078747293,0.8566723385858953,0.040872708877682,0.0505352636470429,0.1296156089013493,0.1111554186966861,0.0379267274701509,0.1745016987963864,0.4879075783572978,0.1188808561370552,CC(=O)N1CCSC1C(=O)Oc1c(C)ncc(CO)c1CO,3,1.513715554,CC(=O)N1CCSC1C(=O)Oc1c(C)ncc(CO)c1CO
10739,0.5815749266050763,0.729584568835532,0.0250875908074189,0.3488223390976009,0.339655642293069,0.0248148841216949,0.0106874710232408,0.0102015890562109,0.3473602658162273,0.427277227029446,9.134120781371808e-05,1.0,0.6943900931639144,0.3574364942840305,0.2603553059766647,0.9509712602954432,0.0048868076169572,0.5244439304516071,0.0227618038469136,0.0530777646239325,0.9952007683828774,0.0115556796277628,0.0238312395945881,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.0349593571513659,0.4852874610728306,0.1256455591238403,O=[N+]([O-])c1ccc(O)cc1,1,2.862324983,O=[N+]([O-])c1ccc(O)cc1
12127,0.5750126707887506,0.9380691820208178,0.4063857162651677,0.2517370727608842,0.8579101568163945,0.6715511973526648,0.0124093108602622,0.6179123744661996,0.3488698377178925,0.4659106559008658,0.9613694126701892,1.0,0.5610846452098113,0.3580479327549485,0.1426417477732834,0.9539641297314936,0.3875715215505935,0.4971344868055903,0.3687110504480881,0.4763181305354279,0.8565037521613722,0.2210454117981159,0.3445455818827091,0.0,0.0,0.1085724719193295,0.0352550263480098,0.4879708550462304,0.0191029236699076,C=C(C=CCC(O)C(O)C(O)CC=CC=CC(O)CC1OC(CC(O)C(O)CC2OC(C(O)C(O)CCC(O)C=CC(C)C(O)CC3(O)OC(CC(O)CCCCCCCC45CC(C)CC(C)(O4)C(CC(C)CCCCCC(O)C(O)C(O)C(O)C(O)C4OC(CC(O)C(O)C(C)=CC(O)CC(C)C(O)C(=O)N=CCC(=O)NCCCO)C(O)C(O)C4O)O5)C(O)C(O)C3O)CC(O)C2O)C(O)C(O)C1O)CCC(O)C(O)C(O)C(C)CC1OC(C=CC(O)C(O)CC2CC3CC(O2)C(CCC2OC(CN)CC2O)O3)C(O)C(O)C1O,0,7.82610235,C=C(C=CCC(O)C(O)C(O)CC=CC=CC(O)CC1OC(CC(O)C(O)CC2OC(C(O)C(O)CCC(O)C=CC(C)C(O)CC3(O)OC(CC(O)CCCCCCCC45CC(C)CC(C)(O4)C(CC(C)CCCCCC(O)C(O)C(O)C(O)C(O)C4OC(CC(O)C(O)C(C)=CC(O)CC(C)C(O)C(=O)N=CCC(=O)NCCCO)C(O)C(O)C4O)O5)C(O)C(O)C3O)CC(O)C2O)C(O)C(O)C1O)CCC(O)C(O)C(O)C(C)CC1OC(C=CC(O)C(O)CC2CC3CC(O2)C(CCC2OC(CN)CC2O)O3)C(O)C(O)C1O
4663,0.4432727000904652,0.7286979384826983,0.0244779191987173,0.3430563213829686,0.40765460145988,0.0588828911346929,0.0084279593150131,0.0256768201472067,0.3415588697868887,0.5469329832407246,9.134120781371808e-05,1.0,0.585007456738263,0.3596259108142096,0.201230256369553,0.9614242717662908,0.0177512377520414,0.4222933034316807,0.0222086528618379,0.0,0.8576131868641061,0.0,0.0310796647484972,0.0412891221773152,0.0239506741958061,0.0,0.0348838822111065,0.4878101568871393,0.0,C=CCOC(=O)OC(=C)C(=O)OCC=C,1,2.7356828189999995,C=CCOC(=O)OC(=C)C(=O)OCC=C
3614,0.4397691359481581,0.937417035162312,0.00365407074566,0.0172422253754711,0.269394874682415,0.0111922302880862,0.1430706455816363,0.0067413735579888,0.3494554037417816,0.3786464026758492,0.0103079165089854,0.8907760993858967,0.8900973564313447,0.3637467160353546,0.2944472775617113,0.8268206021837895,0.0049332703875962,0.5420753285199345,0.0183653310824158,0.0,0.8531454623095053,0.0,0.0296972905370148,,,0.0,0.2040531807444544,0.488276494466068,0.0,CCOP(=S)(Cl)Cl,2,2.298629931,CCOP(=S)(Cl)Cl
6103,0.5734021921518864,0.7042525970086705,0.0279102911775767,0.2809177487534361,0.3804985231782701,0.023439002723562,0.0063778640678573,0.0400097606657559,0.3524254231335362,0.2689896304142789,0.0197823962175663,1.0,0.5443097782494275,0.3614850971197071,0.0924754005419931,0.9706940259009068,0.0,0.4935944838131063,0.0253228210700238,0.083424624541052,0.8533967671941289,0.0,0.0244009923823216,0.0353013874421876,,0.0,0.0347621957391356,0.4881906054134651,0.1641707648075301,CC(COCCN)COCCCN,2,1.819218143,CC(COCCN)COCCCN
8189,0.576402359238031,0.9411696197737492,0.0334210890951919,0.0323516087356388,0.4729240319477897,0.0311759196087684,0.135857429679693,0.0438653062517009,0.3467497758962284,0.4986797424668597,0.0591645062370716,1.0,0.6601544533290404,0.3589670669558407,0.1540815585011155,0.8477089512533803,0.0102277656039278,0.5114102259144874,0.033332734685081,0.1395437259963681,0.855524268967316,0.015244543802489,0.0520181615518487,0.0670095789083674,0.0512502846513989,0.0027206916466479,0.1745510355634807,0.487965109187036,0.2391733843230248,CCCCc1c(C)nc(NCC)nc1OS(=O)(=O)N(C)C,2,1.898213542,CCCCc1c(C)nc(NCC)nc1OS(=O)(=O)N(C)C
5749,0.5743375869484917,0.7050354273215668,0.002565371444407,0.3148974211042878,0.2987411711330998,0.0,0.0037425689484283,0.0506818240317191,0.3545207870778196,0.2285840858898085,9.134120781371808e-05,1.0,0.4834678753255075,0.3637927950073877,0.0948573660247206,0.9826883919751848,0.0,0.5314759149138208,0.0023275444047341,0.1145268778211588,0.7120163882128071,0.0146520146520146,0.0138455705589874,,,0.0108827665865919,0.0175269007085236,0.5355113816055042,0.3257714456976875,CN1CCN(C)CC1,2,1.95042571,CN1CCN(C)CC1
7497,0.5735976295517633,0.7116323371133983,0.004762564579663,0.2744100982686423,0.3888966969920191,0.0,0.0109672750528673,0.0132945681030514,0.619145426910184,0.2833727631597497,0.0285147803335563,1.0,0.450736911272213,0.3572414486521033,0.1579812881974756,0.9500219460215495,0.0,0.6008847914425549,0.0043210430847147,0.0,0.5753167304201968,0.0126890169052664,0.0066457586496363,0.1194173077088863,0.0072535438822354,0.0226892185660714,0.0174590308312018,0.5356920079768888,0.096226204900192,c1ccc(CC2CCNCC2)cc1,2,2.511326216,c1ccc(CC2CCNCC2)cc1
3669,0.5747127939247434,0.7294938776174964,0.0198697519745046,0.3505534542606947,0.3203385613453064,0.0244962839219488,0.0097502039217989,0.0162971983125401,0.3473831282947258,0.4232929185939031,9.134120781371808e-05,1.0,0.6731366453016033,0.358261978596455,0.258196384633701,0.9551142471504545,0.0059250464290919,0.5389197715147872,0.0180276934681489,0.0542193706370654,0.8556586589368039,0.0051802694592421,0.0179270918226053,0.0554854058182344,0.0145070877644708,0.0054076901935295,0.0348385441025714,0.4879529815994785,0.1381398889006075,O=C(O)c1ccncc1,2,1.425091231,O=C(O)c1ccncc1
3570,0.3448148064616034,0.7391188472026822,0.0,0.2928863535600792,0.2991212361387174,0.0,0.0660852894813691,6.257541731269304e-05,0.3543465752026088,0.3232877316716339,9.134120781371808e-05,1.0,0.5686047385017109,0.3574704746940352,0.3464552411567055,0.9508399581257336,0.0,0.6263883131315611,0.0,0.0,0.5930119356504814,0.0146520146520146,0.0115931275885542,0.0554854058182344,0.0145070877644708,0.0060459814369954,0.2040105966536919,0.7860814968641519,0.0,Clc1ccccc1Cl,2,1.854728713,Clc1ccccc1Cl
3258,0.5770218267349423,0.7645317497244095,0.0556305548407529,0.2888985914504217,0.5080018921639107,0.0474487740986997,0.011512396604144,0.036972020809367,0.3253582320233791,0.4349331283501227,9.134120781371808e-05,1.0,0.6976826684855489,0.356830189315732,0.2877719957933167,0.9480032094860544,0.0294505701409349,0.5082848281604999,0.0504732314434007,0.079509350596697,0.8561879035034364,0.0595999553085733,0.0555808811772756,0.179570090074699,0.239444523535852,0.023025865166799,0.0348346080036679,0.4879704639618935,0.241997869136928,CNC(=O)C(C#N)C1=NC(=C2C(=O)NC(=O)NC2=O)c2ccccc21,3,1.732060404,CNC(=O)C(C#N)C1=NC(=C2C(=O)NC(=O)NC2=O)c2ccccc21
5207,0.6024072936067155,0.75247650712041,0.0361566935212494,0.2944681826185379,0.4969817076313788,0.0248148841216949,0.0660693593102007,0.0306207697156898,0.3472954077433748,0.4399101264009159,9.134120781371808e-05,1.0,0.746140182279612,0.3574215877053011,0.2646276960159742,0.9506943014420762,0.0048868076169572,0.4714728859652808,0.0328047269265997,0.1374222704164062,0.9952015047438798,0.0254512460363391,0.0561289929103707,0.1608552251210907,0.0663310963986106,0.0105804675147421,0.2040105817030382,0.4852872078830702,0.2140893474884622,CN(CCO)c1ccc(/N=N/c2c(Cl)cc([N+](=O)[O-])cc2Cl)cc1,2,2.117,CN(CCO)c1ccc(N=Nc2c(Cl)cc([N+](=O)[O-])cc2Cl)cc1
5177,0.4394239172887773,0.7358384920719133,0.008008867950672,0.2660716070314901,0.3899922094279663,0.0126340903972739,0.0110226648358031,0.0113950958760366,0.3548483487164222,0.2910742836118162,0.055728576460387,1.0,0.4550136918743248,0.357205158269807,0.16687974688741,0.949842891881817,0.0,0.6020475878013869,0.0072663924857671,0.0258894014028364,0.7113032075250542,0.0167359490870049,0.0058928029216778,0.1471574503439097,0.0345428495674741,0.0251192423313161,0.0347353405166291,0.4883122568152624,0.0,OC1CCCCC1c1ccccc1,2,1.669,OC1CCCCC1c1ccccc1
10302,0.5885349603992351,0.7286633690178812,0.01093845879768,0.341125108116777,0.360464579316176,0.0,0.0106774927454285,0.0132113861533901,0.6192050935473801,0.3224013240841356,9.134120781371808e-05,1.0,0.5680473176652231,0.3574512060473103,0.2133763096277482,0.9510925313990374,0.0,0.5278472585012176,0.0099243907257412,0.024880933399369,0.7156218429259231,0.0155408083777263,0.0205410627791694,0.0519762343261673,,0.011424168874823,0.0183609361387881,0.5302979688381417,0.3514976045871815,C1=NNCN1c1ccccc1,1,3.040746951,C1=NNCN1c1ccccc1
2226,0.995656497554301,0.7662725728796415,0.0260416872859716,0.3144437786537329,0.5005680037319258,0.0353586364180732,0.0116818953552108,0.0544173986890092,0.3472627094457692,0.4564558366676964,0.0199652727488814,1.0,0.662281611210235,0.3565504034780836,0.2026629638715915,0.9466670813938228,0.0170876751577291,0.4453633514551571,0.0236274492196619,0.1938317051377246,0.995193419002462,0.0396484889896993,0.0450765595436409,0.2059900135819526,0.1284971402685741,0.0189296504768829,0.0608287863110757,0.4132595040733362,0.1709012927654571,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21,2,2.124977387,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21
980,0.4395929069067412,0.9365412534838218,0.016017735901344,0.2653831416254938,0.5182730888056882,0.0252681807945478,0.0119923684757905,0.0103867997195363,0.3524263303604173,0.3464682104405214,0.1262279597897285,1.0,0.4475470879252716,0.356636491937016,0.1536353225312668,0.9470217754641538,0.0,0.5907178456526221,0.0145327849715342,0.0280895348853616,0.7124218282866138,0.0284660665433269,0.0118787064036134,0.2445518341306798,0.1402143802641753,0.0090689721554932,0.0347447086426552,0.4882607461041761,0.0,CCc1cc(Cc2cc(CC)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1,3,1.56646595,CCc1cc(Cc2cc(CC)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1
3847,0.5911428484682173,0.7051627216191751,0.0129337476988855,0.3354188434893859,0.3150451225809177,0.0,0.0083089031402007,0.0183580028414777,0.3415600831135744,0.2681263321449115,9.134120781371808e-05,1.0,0.6149104575102321,0.3596800589363642,0.155055727062716,0.9620002649664596,0.0,0.5688126185757285,0.0117347030405344,0.0,0.8585999594891774,0.0,0.0188994940583754,,,0.0,0.0349000359454754,0.4858770209522453,0.2760047212332534,C=CCN(CC=C)N=O,2,2.197828251,C=CCN(CC=C)N=O
12951,0.5763707270919067,0.9412035566227044,0.0387854074704566,0.0315783455836999,0.436776757528881,0.0208265225705754,0.1359126968438548,0.0186484591162841,0.3469050543290401,0.4287883789433534,0.0073150520623366,1.0,0.7496831847036349,0.3574441216618926,0.2565703039335864,0.8463994464045158,0.0099489743934044,0.549077435728909,0.0381997449758445,0.0791003040364345,0.8550215069633266,0.0173335194416442,0.0449455612124487,0.0923411022934206,0.011514283189158,0.0102347602491933,0.1745499566566283,0.4879905944978269,0.2870800516510345,Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,3,1.3984313519999998,Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
10814,0.5736141877871825,0.7121275151309426,0.020376492012906,0.3424814564572987,0.3560576079121557,0.0345101948086376,0.008670817301293,0.0129009387924007,0.3491463864724027,0.4668314121611547,0.0103079165089854,1.0,0.6527743873413437,0.3593554342865729,0.1952664794824986,0.9603995064943466,0.006048062309157,0.390014007738543,0.0184874553258741,0.0265388823119662,0.8565664671945542,0.0051802694592421,0.0254315782414304,0.0412738685179373,0.0072535438822354,0.0042751544730274,0.0348444342080028,0.4879116793377093,0.1133189575528933,CCOC(=O)Nc1ccco1,2,1.892999666,CCOC(=O)Nc1ccco1
2385,0.5736907091387995,0.7290253559391828,0.0207803004810071,0.28603728860821,0.3723314129735425,0.0252681807945478,0.0109480907797414,0.0241271822383391,0.3526419915206196,0.3391481412678968,0.0090982735100735,1.0,0.5839218488785554,0.3572341068812709,0.1673346376696563,0.9499378506104056,0.0060587090966886,0.6202435533264781,0.0188538280562489,0.0286317194552897,0.7122159910315881,0.0115556796277628,0.0178346780805991,0.1025493948772267,0.0239506741958061,0.0060459814369954,0.0347446046335264,0.4882607839079729,0.096553212106371,CNC[C@H](O)c1cccc(O)c1,1,2.6791890080000003,CNCC(O)c1cccc(O)c1
6256,0.5742267471280365,0.712697228942289,0.0297986896019319,0.3273493541245678,0.3207102610655415,0.0355865805740247,0.0051693804740248,0.0181022980909506,0.3489078955945565,0.4134480578050767,0.0095658209163945,1.0,0.7599061612266769,0.3624887326442373,0.2494546881010093,0.9752555139458946,0.017713160364068,0.5542166870078913,0.0270361523679531,0.0,0.856004166599562,0.0179449798006093,0.0304654546243829,0.0268512759476997,0.0217606316467063,0.0048095487821559,0.0348247609053577,0.4879709926482033,0.2729082055064863,O=C1CC(=O)NC(=O)N1,2,1.454196041,O=C1CC(=O)NC(=O)N1
9136,0.440116201062863,0.9379007848407014,0.00730814149132,0.0249907118836688,0.4167919603500547,0.0219008117552745,0.6409702609179349,0.0230910514654237,0.3524658694710764,0.3977943261195242,0.0922401637282668,1.0,0.5103048827939701,0.3620615813003034,0.1390831588180581,0.4906772523381958,0.0084974401027339,0.4662381319945965,0.0066306280418814,0.1106899090088333,0.8535332790786231,0.0252709871266166,0.0203505997782595,0.0933149577029018,0.0072535438822354,0.0942475232744505,0.1399225241693999,0.4882608856720067,0.0,CO[Si](OC)(C1CCCC1)C1CCCC1,2,1.919220721,CO[Si](OC)(C1CCCC1)C1CCCC1
4883,0.5742469783249968,0.7534330224992168,0.010574239395079,0.1188455041008877,0.5217062146463866,0.0126340903972739,0.1356458554154663,0.0615059546573789,0.3526652482562113,0.3319151627492325,0.0240132426254404,1.0,0.6011527881621345,0.3566307859276233,0.2176879613461387,0.8492475865466508,0.0,0.5379230085618816,0.018681417359602,0.2365962194419945,0.7121218995332991,0.0475342335601201,0.0332666866158285,0.2960261478644457,0.1055262482315027,0.0304951043910097,0.2040017910298939,0.4883120537951076,0.1023619512319393,OCCN1CCN(CCC=C2c3ccccc3Sc3ccc(Cl)cc32)CC1,2,2.783573361,OCCN1CCN(CCC=C2c3ccccc3Sc3ccc(Cl)cc32)CC1
12230,0.5769649591656025,0.7301803659737892,0.0241849601140165,0.1200569388098132,0.3725251897822978,0.0244962839219488,0.1356455712237453,0.0112589689847476,0.3252522669438932,0.4223260156847508,0.0073150520623366,1.0,0.7307061793560692,0.3572646327493243,0.3237032234117552,0.8493000733017843,0.0059250464290919,0.5314153116598981,0.0310303335069413,0.0214165510182173,0.8556589264162785,0.0094099417609976,0.0235770897117965,0.0921160064967461,0.0239506741958061,0.0060459814369954,0.1745016966616557,0.4879529448126699,0.0896011512747374,N#CSc1cccc(C(=O)O)c1,1,3.390015145,N#CSc1cccc(C(=O)O)c1
8034,0.5740453567966382,0.7681341677103973,0.023654466636315,0.302499005786238,0.5339794082611388,0.0345101948086376,0.0120271792516241,0.0375768894484511,0.3488640967203449,0.4449050255973926,0.038731355634728,1.0,0.5529772548580932,0.3564389416563238,0.214591204328386,0.94581727475334,0.0059250464290919,0.3749651617695373,0.0214615398430344,0.0773092171141717,0.8566842975078345,0.03806148823561,0.0328295433572539,0.3056960172951435,0.1806189509641986,0.0322012306484385,0.0348502938630727,0.4879008365176684,0.0474429706287838,Cc1c(-c2ccccc2)oc2c(C(=O)OCCN3CCCCC3)cccc2c1=O,2,2.575661818,Cc1c(-c2ccccc2)oc2c(C(=O)OCCN3CCCCC3)cccc2c1=O
4177,0.5772393537373468,0.7648871286845943,0.017838832914349,0.2635835511630846,0.4892672033081742,0.0111906166149052,0.0119573788312744,0.0351148329635202,0.354846977450222,0.353551681627407,0.0454203295042605,1.0,0.562050534588546,0.3564203546056552,0.215188550581831,0.946034414463718,0.0,0.4418722268377902,0.0161850541477344,0.2081883239562792,0.8572362981557838,0.0736315246883448,0.0274479321393197,0.3016309790915481,0.1639683612857411,0.0388539685802731,0.0348558368133611,0.4869017945395841,0.1774720633916369,CN1CC(c2ccno2)CC2c3cccc4[nH]cc(c34)CC21,1,2.86535571,CN1CC(c2ccno2)CC2c3cccc4[nH]cc(c34)CC21
3393,0.5734098873517117,0.7400922386137561,0.0273600031671252,0.2969267749257104,0.357201045589362,0.0118621935246749,0.0660272030740132,0.006034055035829,0.3473402041269311,0.3716300459218033,9.134120781371808e-05,1.0,0.7307781027006954,0.3572368427026646,0.2554626579710912,0.9498990041457996,0.0058633814946676,0.560106493496915,0.0248235484276503,0.024338748829441,0.8556444431396506,0.0154168328399009,0.0229712873977552,0.0912074114891395,0.0426752498792811,0.0052359735152472,0.2040017826957917,0.4880207044758118,0.1965806041019466,NC(=O)c1ccc(Cl)c(N)c1,2,2.277733972,NC(=O)c1ccc(Cl)c(N)c1
3644,0.609002777336747,0.7398946501961814,0.0172608325580474,0.3033056414583186,0.3429905761202421,0.0,0.0064737656907138,0.0204897871355359,0.6353578056937168,0.3055516717779897,0.0476466162820331,1.0,0.5788640637965758,0.3614460581210218,0.166039963489166,0.9706341088376372,0.0,0.5350848498844654,0.0156606382787665,0.0567212543406513,0.7467427855035972,0.0207210778369684,0.0275598890952726,0.0315205361113181,,0.0061562224411596,0.0195529968857451,0.5229518675376708,0.5187637375048836,C1CCc2nnnn2CC1,1,2.994298294,C1CCc2nnnn2CC1
1218,0.576158072209602,0.7456748559208337,0.0070547714721193,0.1172529845538384,0.4993471705743321,0.0,0.1356453262697774,0.0097176174564247,0.3544888071756502,0.3353469917626727,0.0259842716813427,1.0,0.6566033045303438,0.357244606344888,0.2946320271653629,0.8493744951630543,0.0,0.4712959786579247,0.0154882275821195,0.1969040327795705,0.7157021633932755,0.0331033790843925,0.0383640095794347,0.2508939199840599,0.0607866337311042,0.0172057827582339,0.2040193804005954,0.5351793175894857,0.109090586786358,Clc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1,2,2.358820152,Clc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
129,0.5744387958669532,0.7101548043361108,0.0254240978641699,0.3001868346947386,0.4790720762904462,0.0237243870493498,0.0068001903371277,0.0748399962883625,0.3488706455429809,0.3548357343025494,0.0569382194592989,1.0,0.5636621810776156,0.3612054794405727,0.1297123550709153,0.969425649095594,0.0,0.5501215821774357,0.0230671144555593,0.1717903167317382,0.8558174511237496,0.0250125535704988,0.0381850040045838,0.0711113725552041,0.0013188261604064,0.0312567560789809,0.0348149032131729,0.487970877988658,0.2272528622339968,O=C(CN1CC1)NCCCCCCCCNC(=O)CN1CC1,1,3.139797955,O=C(CN1CC1)NCCCCCCCCNC(=O)CN1CC1
12242,0.573599696773232,0.9352014649028624,0.0115204180605316,0.2649476097840452,0.4229106720231755,0.0118621935246749,0.0660273331022536,0.018123984237351,0.3472955130486918,0.3113588067733757,0.048388711874624,1.0,0.5708779763167574,0.3572373893498097,0.1798138624447319,0.9498784337994084,0.0,0.5229611740666495,0.0104523984842226,0.0462042531640608,0.8556371532151468,0.0125062767852494,0.01793915511245,0.0936713515518565,0.0088235038151023,0.0060459814369954,0.2040017845505192,0.4880210970160277,0.0763034270605163,CC(=O)CNC(C)(C)Cc1ccc(Cl)cc1,1,2.981811361,CC(=O)CNC(C)(C)Cc1ccc(Cl)cc1
1071,0.4422700065335576,0.7069573586078802,0.0104119242265286,0.343223465674586,0.2666720494210046,0.0235816948864559,0.0082067893700744,0.0127756549743119,0.3417623186307378,0.3919097500485421,0.0103079165089854,1.0,0.5453926297511543,0.3596989786099395,0.1524673386776728,0.9620182279181374,0.0,0.4145087806398523,0.0094466694204486,0.0302896683678868,0.8565168352491778,0.0,0.0119137272631467,0.0105399478433887,,0.0,0.0348392617547366,0.487954421371099,0.0,C=CCOC(C)=O,1,2.866968919,C=CCOC(C)=O
6452,0.4401767360957733,0.7465661617436858,0.00730814149132,0.2926905790919888,0.4502263274732315,0.023439002723562,0.0661663266995428,6.257541731269304e-05,0.3543469699321989,0.411278567465548,9.134120781371808e-05,1.0,0.6569332617202627,0.3574188705851358,0.430213761553947,0.9504424364172454,0.0,0.4142759379669435,0.0066306280418814,0.106155529247865,0.8542403127251289,0.0471641233186441,0.0373601609573087,0.1664327381022214,0.1380968484195996,0.0113362151943665,0.204028184593411,0.488185867770679,0.0,Clc1cc2c(cc1Cl)Oc1cc(Cl)c(Cl)cc1O2,0,7.030699547999999,Clc1cc2c(cc1Cl)Oc1cc(Cl)c(Cl)cc1O2
2131,0.576158947257251,0.936825069834233,0.0232189869158138,0.266596009542807,0.4957397745107865,0.0460870040075247,0.0115272265092319,0.0364328100191292,0.3527079255309196,0.3958214064137225,0.0272950146459084,1.0,0.6188742784326051,0.3567641450747202,0.2179353278134733,0.94765687979585,0.0057442031551818,0.37641422353948,0.0210664319965517,0.1088864303452599,0.8558263807050961,0.0697774588230671,0.0408485908663897,0.1672387740759315,0.0336417009830163,0.0367552992644853,0.0348185540671095,0.4879857201968498,0.113945359381757,COCC1COC(Cn2ccnc2)(c2cc3ccccc3o2)O1,2,2.49740103,COCC1COC(Cn2ccnc2)(c2cc3ccccc3o2)O1
5789,0.4422546810176118,0.706964982446008,0.0147667214315406,0.2987759719609592,0.4898935160001327,0.0244962839219488,0.0089727037388884,0.0112589689847476,0.3473315219811295,0.3934063388935456,0.1808485512634412,1.0,0.4271464960730871,0.3591371935096404,0.1078825880841916,0.9592939739040024,0.0059250464290919,0.5803108329361671,0.013397747885275,0.0280895348853616,0.8556543581286487,0.0,0.0112374341580331,0.0310890789772308,,0.0,0.0348386060221416,0.4879528443498497,0.0,CCCCCCCCC=CCCCCCCCCCCCC(=O)O,3,1.5296127430000002,CCCCCCCCC=CCCCCCCCCCCCC(=O)O
6307,0.4394283112958377,0.7577970039637713,0.008008867950672,0.2934777827120666,0.340579720832075,0.0126340903972739,0.0660689315647315,0.0052246875684245,0.3542456765605432,0.3598740024697131,0.0103079165089854,1.0,0.653662099173727,0.3572109003073122,0.2957719610683386,0.949533071927508,0.0,0.62020325590801,0.0072663924857671,0.0219728006738215,0.7122070991200932,0.0195360195360195,0.017392559566303,0.0554854058182344,0.0575264994862477,0.0045344860777466,0.2040105704679911,0.4883122383983101,0.0,Cc1c(Cl)ccc(O)c1Cl,2,1.742896891,Cc1c(Cl)ccc(O)c1Cl
9909,0.574221426947606,0.9379610062330044,0.0233892198974643,0.2555728792906863,0.4915376172048474,0.0471633897729119,0.0079034230849759,0.0740744238134615,0.348907719647179,0.4456182011536033,0.0779204664341822,1.0,0.5653060986324244,0.3601781419423571,0.136405637164974,0.9641849190581994,0.0053748415262029,0.4147211747636588,0.0212208832456313,0.1134425086813027,0.8568825708532734,0.07487407403768,0.0394811416897058,0.1223300687833694,0.0338713682756883,0.0421246837511473,0.0348579152617923,0.487863658083314,0.1153492781332141,CCN(CC)CC1CC2(CC(CN(CC)CC)OC2=O)C(=O)O1,2,2.036678123,CCN(CC)CC1CC2(CC(CN(CC)CC)OC2=O)C(=O)O1
12507,0.5748617686379622,0.937865656342142,0.0233140006730141,0.0242853240312156,0.3168551800567042,0.0351207343328839,0.1391547452800962,0.0252060713980091,0.3513636826312218,0.4546461132011912,9.134120781371808e-05,0.8652943460153878,0.8246854001908693,0.3666953180726298,0.1926448294215694,0.8417353860793652,0.0066715834648809,0.5459174485637103,0.0337637614266984,0.0311036371654511,0.8541541757322809,0.0,0.0371609866386554,,,0.0,0.1745780026571244,0.4881194220014075,0.1324043087830084,COP(=O)(/N=C/O)SC,1,2.949497861,COP(=O)(N=CO)SC
5804,0.4399797139660748,0.7042539765037189,0.011662938696332,0.2824268168110593,0.2469459154093756,0.0243535917590549,0.0057955882664223,0.0247526921573888,0.3548462814361303,0.2972841674774462,0.0185727532186544,1.0,0.5372881108321136,0.3620428562703737,0.1227423945211071,0.973393545386112,0.0,0.4971974313380513,0.0105817065067078,0.0289035036829259,0.8532391695042231,0.0,0.0122287204192935,0.0307370380080616,,0.0081115352902942,0.034757120510653,0.4882129383957618,0.0,OC1CCOC1,2,1.505514894,OC1CCOC1
8808,0.4394236375305147,0.7033535022454666,0.008008867950672,0.2870237723424977,0.238286411496581,0.0126340903972739,0.0063937684911878,0.0113950958760366,0.352450652307626,0.235419270862686,0.0484803835295788,1.0,0.4422781940653091,0.361478716950146,0.0793229621398524,0.9706689169260856,0.0,0.6893878094132643,0.0072663924857671,0.0,0.7113010624390917,0.0,0.0055613723276655,0.0182557251738753,,0.0,0.0347353268410938,0.4883123125222989,0.0,CCCC(C)O,2,1.401154272,CCCC(C)O
10930,0.4428335671769545,0.7580483957257801,0.0244779191987173,0.2838419297864977,0.4376153515976065,0.0588828911346929,0.0661721066492762,0.0248481260969741,0.3488819020266316,0.4652806485802863,0.0186543021848732,1.0,0.7199077091547891,0.3593657357354041,0.4392781799725122,0.9595217457606106,0.0243368726805401,0.4523277703585562,0.0222086528618379,0.0,0.8569977020142597,0.0763857480469735,0.0551555035866217,,0.1516605569034957,0.0395573641642504,0.2040281934366062,0.4878635292967347,0.0,O=C1OC(OC2OC(=O)C(Cl)=C2Cl)C(Cl)=C1Cl,2,1.960961129,O=C1OC(OC2OC(=O)C(Cl)=C2Cl)C(Cl)=C1Cl
12723,0.4418332039565358,0.9361208292665216,0.0202735604426057,0.2532589519433154,0.4926300866907486,0.0355865805740247,0.0113261832513804,0.0176011628185957,0.3485308355927521,0.406420120340677,0.0686389859456524,1.0,0.4960837426803447,0.3569740965776073,0.1879228172448673,0.9486406820897634,0.0173547595114042,0.5272004788571003,0.0183940661985237,0.048677497658882,0.8561074461015457,0.0326045686563864,0.0178217238460362,0.2588908461590012,0.1744995903326182,0.0281109058844174,0.0348261331415282,0.4879648165518573,0.0,CC(C)(C)C1CCC(C2C(=O)C(=O)c3ccccc3C2=O)CC1,2,1.950655492,CC(C)(C)C1CCC(C2C(=O)C(=O)c3ccccc3C2=O)CC1
1959,0.5765083941221685,0.7612105416098474,0.0270076604841742,0.3156492881915674,0.4374820806172804,0.0345101948086376,0.0107250849483897,0.0173924676856315,0.3488425863713133,0.4264215831897059,0.0294397524574623,1.0,0.634839410360386,0.3573895245385736,0.2054936131643829,0.9507595500569612,0.0,0.406819751333033,0.0245038702609507,0.0286317194552897,0.8565920762357366,0.0447830342499806,0.0323235328952629,0.1235250352942783,0.0332817759341692,0.0177777411706159,0.034844422018622,0.4879105928945764,0.1479485634873122,CCOC(=O)CCn1c(=N)oc2ccccc21,2,2.369688869,CCOC(=O)CCn1c(=N)oc2ccccc21
11403,0.1418129145632047,0.9363758228774816,0.0,0.2616006502429166,0.4464106594959721,0.0,0.0115732377439751,6.257541731269304e-05,0.3491451433290179,0.2991700649996995,0.0379892600421372,1.0,0.3889037053589472,0.356938956547162,0.1945267168238079,0.9485423835546996,0.0,0.5916478093768804,0.0,0.0,0.5877710591448017,0.0096665144093944,0.0,0.140491559630541,0.0190096627068851,0.0139625960406593,0.0028623745390339,0.7853212407521746,0.0,C=C(CC(C)(C)c1ccccc1)c1ccccc1,2,2.135273239,C=C(CC(C)(C)c1ccccc1)c1ccccc1
1147,0.4422974528782175,0.7624017920948603,0.0140659949721886,0.3169750243203937,0.5078731771864691,0.0353011962482369,0.0119872743217063,0.0199628429480521,0.3490765967529692,0.4137952611387685,0.0613907930148442,1.0,0.4815945834881786,0.3564730362892326,0.1729517365323779,0.9462410671386462,0.0,0.3752216144252526,0.0127619834413893,0.0265811120099755,0.8565390512831625,0.0176028829360802,0.0184023462377671,0.198449803484379,0.1030586821268862,0.0039269801364354,0.0348414565799411,0.4879385763930798,0.0,CCOC(=O)C=C(C)C=CC=C(C)C=Cc1c(C)cc(OC)c(C)c1C,2,1.947543997,CCOC(=O)C=C(C)C=CC=C(C)C=Cc1c(C)cc(OC)c(C)c1C
10952,0.9956564677809304,0.7447817560704256,0.0332864862724915,0.3339940916090387,0.4925818461625798,0.0463062409072552,0.0114085112597492,0.0293319830814773,0.3488606388633132,0.4670554060566331,9.134120781371808e-05,1.0,0.7013797025846878,0.3569764056360203,0.2710224847777032,0.9487583463942284,0.0118221519073295,0.4245500749569454,0.0302006070293277,0.048677497658882,0.9951929488837636,0.04729425235678,0.0441863445344793,0.2196155437903856,0.1117467212301283,0.0213485763111919,0.0608287849587148,0.4132595125082267,0.1674696487598369,COC(=O)Nc1nc2ccc(C(=O)c3ccc(F)cc3)cc2[nH]1,2,2.087703795,COC(=O)Nc1nc2ccc(C(=O)c3ccc(F)cc3)cc2[nH]1
1958,0.5765611520255967,0.761150437915603,0.0165957362576456,0.2980220815638302,0.377286383173412,0.0109284999221816,0.0660272186833332,0.0046793881286322,0.3490358459433546,0.4259757762548631,9.134120781371808e-05,1.0,0.7190495051444741,0.3573867935381719,0.2719444421236439,0.9506028310069988,0.0,0.4067530862226362,0.0150572008405021,0.0528046536116364,0.8557539492280338,0.0498346981699555,0.0254852988435231,0.0832281087273516,0.0406773778846502,0.0184226160592731,0.2040017830828407,0.4880114526774466,0.2024216410441192,Cn1c(=N)oc2ccc(Cl)cc21,2,2.261524556,Cn1c(=N)oc2ccc(Cl)cc21
7291,0.9956562821217798,0.7373816869842994,0.0195292860112037,0.2878844832371242,0.4570702599305724,0.0353586364180732,0.011372903163464,0.017874965327617,0.3473393760271745,0.4126335949769041,0.0090066018551187,1.0,0.6206426962254302,0.3570318989923655,0.2326351899020365,0.949007531650211,0.0059250464290919,0.5836667974371026,0.0177187909699897,0.0,0.9951924249316204,0.0167359490870049,0.0238683239169474,0.2142145489730824,0.0502375193054813,0.0130272794573251,0.0608287764439894,0.4132595951844319,0.0666874350740365,O=C(O)CNC(c1ccccc1)c1ccc(F)cc1,2,2.413769018,O=C(O)CNC(c1ccccc1)c1ccc(F)cc1
5680,0.5746143260252692,0.7268247944593234,0.0201112452740553,0.3554954876191174,0.4735695360781956,0.0353011962482369,0.010914541288396,0.0325485446250558,0.3490425744846723,0.3924042885072944,9.134120781371808e-05,1.0,0.6026807967392195,0.3574306065611734,0.2070808122744782,0.9508755350582038,0.0,0.3751048809157615,0.018246798728471,0.0865446392749989,0.8556909251455131,0.0207210778369684,0.0321902133434463,0.1720558100925879,0.0332231023679823,0.012091962873991,0.0348094658773818,0.4880024658189185,0.1187619687168109,COc1ccc(Oc2ccc(NC(=O)N(C)C)cc2)cc1,2,2.45686837,COc1ccc(Oc2ccc(NC(=O)N(C)C)cc2)cc1
8628,0.6089657477209485,0.7647454874227659,0.0398978602110097,0.3025970559366726,0.5738242923607583,0.0,0.0119697611322275,0.0539383844398475,0.3527055833126675,0.3931266534586574,0.0671547947604707,1.0,0.5615098559047362,0.3565303747404518,0.2188326149205982,0.9465566431212936,0.0,0.4850678072035537,0.0361990625168369,0.1340304714548231,0.7365055122580846,0.0621834955827429,0.0623340808560382,0.4296642295606216,0.135836931736086,0.0397764654738847,0.0195487869444338,0.5229658383791043,0.3259231463263348,CCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(N2CCCCC2)nc2ncnn12,1,3.203750675,CCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(N2CCCCC2)nc2ncnn12
10582,0.5775591839982559,0.9363285789555832,0.0590154199410122,0.0268558051636173,0.5813741228653144,0.0985536528987353,0.6410386266900476,0.1052985206794283,0.3489023991869438,0.5212569940744015,0.0842426131087259,1.0,0.6729137964526946,0.3626993173114946,0.1705131572233625,0.4907661722538313,0.0431601384492705,0.4780344014036256,0.0535442969774249,0.4451522453194016,0.8565924489476175,0.0166750357136659,0.1185008749798395,0.101044832371186,0.0217606316467063,0.0024334605870882,0.1399428666049387,0.4879700490945782,0.1069379620893433,CO[Si](CCCn1c(=O)n(CCC[Si](OC)(OC)OC)c(=O)n(CCC[Si](OC)(OC)OC)c1=O)(OC)OC,2,2.557,CO[Si](CCCn1c(=O)n(CCC[Si](OC)(OC)OC)c(=O)n(CCC[Si](OC)(OC)OC)c1=O)(OC)OC
10733,0.3457047427138089,0.4710115853319995,0.0,0.2836067719590294,0.0971598494714073,0.0,0.0662837007202429,0.0054598779309034,0.3489240652223701,0.2596142563451381,9.134120781371808e-05,1.0,0.5930690893729846,0.3674253502589332,0.3197376775934599,0.9977053961705667,0.0,0.7531509126485496,0.0,0.0,0.2869474447257251,0.0,0.0106560359696318,,,0.0,0.2040149733170047,0.8014772645647981,0.0,ClCCl,2,1.545261099,ClCCl
964,0.4395935319299198,0.9373016732148738,0.016017735901344,0.264730857364305,0.5422050931111613,0.0252681807945478,0.0121271486288667,0.0103867997195363,0.3524262524086213,0.3456564278852999,0.164125878624052,1.0,0.4367821796232352,0.3565797006119589,0.1442167791094534,0.9467494593486636,0.0,0.5883471145668476,0.0145327849715342,0.0,0.712424001298166,0.0264430454816756,0.0118298118214967,0.1958811211944211,0.1256954949941451,0.0090689721554932,0.0347447285355569,0.4882607460842725,0.0,CC(C)(C)c1cc(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O,3,1.6280071319999998,CC(C)(C)c1cc(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
6454,0.9956564896469368,0.9596256816899328,0.0399453670896098,0.2340471753359715,0.5419094168061456,0.083436615226478,0.0104481354186395,0.0523551621571364,0.34717419781953,0.400898359093751,0.1226989413118958,1.0,0.5662741102342729,0.3579660933785118,0.1744087515402604,0.9535095843106606,0.0520919799946793,0.4192299346351238,0.0362421651909987,0.1316471404967074,0.9951928208618316,0.1000716468653833,0.041604952042806,0.2310523940104246,0.0707401350211601,0.073875531038659,0.0608287933991878,0.413259444253768,0.0,CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3(F)C(O)CC21C,2,2.625819518,CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3(F)C(O)CC21C
5897,0.5742134795395908,0.9415577500491958,0.0468576179259288,0.031505100228058,0.5072220788450117,0.0416530451411508,0.1359586824264987,0.0233143158319798,0.3454415441997167,0.4345761631174709,0.0425858595126414,1.0,0.7822299606161134,0.3572080854255936,0.2579077704579728,0.8462988302794253,0.0308771951977497,0.5458962580440552,0.0485336111061223,0.0258894014028364,0.8553321513552514,0.0352847991791298,0.0626215705395087,0.1675445661001889,0.1084841805237515,0.0211348816623881,0.2040017930350833,0.4878883162199242,0.1450354391493002,CC(c1ccccc1)C1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1,3,1.729053501,CC(c1ccccc1)C1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1
11941,0.5769649978430553,0.512890100013475,0.0167263801737959,0.1196123549924905,0.3794758796189357,0.023439002723562,0.135645260566071,0.0325932416298714,0.3252530646975347,0.3204937479145596,0.0292568759261472,1.0,0.6129777422534725,0.3619094689109376,0.1455240561420217,0.8493721329002771,0.0,0.4938435832136887,0.0242632136635476,0.0540708407570639,0.8534051727926121,0.0,0.0252606602856922,,,0.0,0.1745016958442411,0.48818907661627,0.0821232277005156,CCCCOCCOCCSC#N,1,3.353909823,CCCCOCCOCCSC#N
12915,0.5736094393569362,0.7490575214261158,0.0231833567568637,0.3256214704210722,0.4840304433272767,0.0362157852837298,0.0124960593338612,0.0183833551606811,0.349142488077046,0.3945650552625318,9.134120781371808e-05,1.0,0.572232001539019,0.3559045594647246,0.2515455913489485,0.9434621226750248,0.0,0.3779979404232436,0.0210341049909304,0.0,0.8556615866456588,0.0353318902011331,0.0249472293917239,0.2519365236647426,0.1111554186966861,0.0166264489517376,0.0348087743246083,0.4880042476961708,0.0579117738584353,COc1ccccc1NC(=O)c1cc2ccccc2cc1O,3,1.768374633,COc1ccccc1NC(=O)c1cc2ccccc2cc1O
5644,0.574226904396139,0.9402035039033404,0.0129772956709356,0.2515940613757427,0.5350487598739234,0.0235816948864559,0.0116122260840144,0.0623781239225903,0.349181140944339,0.3601748258742291,0.0372471644495463,1.0,0.5217824418687322,0.3568858962332815,0.1789010251919552,0.9482763656447892,0.0053748415262029,0.4959942139776524,0.0117742138251827,0.1431585972764485,0.8556682864795899,0.0263060093419489,0.0271845745482789,0.2822803588325909,0.0435212632934126,0.0360644602220006,0.0348069105886898,0.4880099405140934,0.0945689487972412,CC(CN1CCOCC1)C(C(=O)N1CCCC1)(c1ccccc1)c1ccccc1,1,3.737762793,CC(CN1CCOCC1)C(C(=O)N1CCCC1)(c1ccccc1)c1ccccc1
11710,0.4422705080693332,0.7298744789971164,0.0104119242265286,0.3162298997817989,0.4351305052231279,0.0235816948864559,0.0111593320870239,0.0127756549743119,0.3491770878658305,0.4183403337580494,0.0095658209163945,1.0,0.4987154224890489,0.3572503610233034,0.2296855101147296,0.9500642368089148,0.0,0.4150544121832819,0.0094466694204486,0.0280895348853616,0.8565242937685903,0.0115247779118753,0.0125556816987986,0.1416619172971049,0.0160333704833553,0.0139625960406593,0.0348392959865186,0.487954295023531,0.0,O=C(OCCc1ccccc1)c1ccccc1,3,1.47957531,O=C(OCCc1ccccc1)c1ccccc1
3812,0.5740570537468741,0.7572439916243734,0.0116946099487321,0.2921888648004151,0.4458744725064382,0.0235816948864559,0.0660245589875287,0.0259693324875198,0.3490171777547224,0.365697514885735,0.0394734512273189,1.0,0.5914944337606658,0.3570219919071188,0.176014731745627,0.9489927921346196,0.0,0.5075129240047658,0.0106104416228156,0.0311036371654511,0.8556630552150932,0.011912857576339,0.0250045436644993,0.1519627430268374,0.0479013483916122,0.0052359735152472,0.2040017844109626,0.4880092636905351,0.0764355465028933,CCc1cccc(CC)c1N(COC)C(=O)CCl,2,2.462513923,CCc1cccc(CC)c1N(COC)C(=O)CCl
3006,0.44231516010912,0.7462491877456405,0.0215245749124091,0.29670951291818,0.4736817194000144,0.0363584774466237,0.0660274809083127,0.0171051647851753,0.3470244185427231,0.4184263686682913,0.0095658209163945,1.0,0.580240610663992,0.3566253332141403,0.2749237742958123,0.9469320644915334,0.0059250464290919,0.5287875585556754,0.0195291032847829,0.1231208117455156,0.8558280307601687,0.0200150242312738,0.0229836277496216,0.2412352644541835,0.0887868868056859,0.012091962873991,0.2040017865857252,0.487912648087491,0.0,C=C(CC(=O)c1ccc(-c2ccccc2Cl)cc1)C(=O)O,2,2.097981398,C=C(CC(=O)c1ccc(-c2ccccc2Cl)cc1)C(=O)O
594,0.4433491662082025,0.7649427928413324,0.0600605712702151,0.2835746461405311,0.5800061372294472,0.1050934827381112,0.0119417751374453,0.0501788512713874,0.3488171503751762,0.4809125184062503,0.0295314241124171,1.0,0.5825465180143122,0.3566327967086992,0.2441504830132447,0.9467565896211004,0.0286858802158022,0.3822362393455387,0.0544925558089832,0.0530777646239325,0.8575067499181297,0.0517798770043587,0.0697394996684097,0.373189782015375,0.2249133091465556,0.0168846787400357,0.0349045124595184,0.4878632537607691,0.0,CCOC(=O)c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)OCC)cc(=O)c34)cccc2o1,2,2.242606021,CCOC(=O)c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)OCC)cc(=O)c34)cccc2o1
2429,0.9965239451672654,0.9361523735691016,0.0228230962608127,0.2754353062100517,0.5174253774731737,0.0796077550983911,0.0107410912668222,0.0239842926097164,0.349067664648575,0.4691259468522717,0.0575940481684961,1.0,0.6729207462757604,0.357450201094321,0.2154843258414631,0.9509634031218552,0.0236364622503778,0.3946279570171408,0.0207072430452039,0.0536485676304989,0.9966192504434506,0.0192038120407299,0.0495928041120037,0.1866348894605377,0.0498418839463487,0.010729178520388,0.0608763677890749,0.4131881085263326,0.0473004245362805,CCCCOC(=O)[C@@H](C)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1,2,2.1503239080000003,CCCCOC(=O)C(C)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1
4203,0.5815820034160375,0.9378680509964532,0.0291494289277301,0.0208919835240142,0.5350363646269842,0.0345652543005936,0.1429086458601857,0.0116554732479684,0.3473149743951892,0.4344627521129788,0.1432251806153876,0.8831059815691653,0.6140161252685711,0.3572407708525192,0.1579021966917537,0.8270247280710145,0.0114799567110164,0.4389501340742124,0.0414970995492178,0.1060482329086632,0.9952016679262286,0.0280821380245921,0.0521004584625156,0.097265482716311,0.0239506741958061,0.0138395559296488,0.1748346481405005,0.4852862180246603,0.0842859385771518,CCCCCCCCCCCCCCCNP1(=S)OCc2cc([N+](=O)[O-])ccc2O1,1,3.2615854360000003,CCCCCCCCCCCCCCCNP1(=S)OCc2cc([N+](=O)[O-])ccc2O1
7379,0.5817091587042322,0.9362169345528256,0.0438053009758704,0.2649631979831693,0.4984636005919279,0.0491684758807499,0.0113716212957315,0.032205931220175,0.3472385112138918,0.470078629640256,0.0477382879369879,1.0,0.6454028838306507,0.3569063360377404,0.1903002222398601,0.9483082220984062,0.0163203582398488,0.3756787147194907,0.0397442574666403,0.048677497658882,0.9952016563330988,0.0436588893223708,0.0500101426440667,0.093397554284194,0.1328092194187306,0.0175868272673889,0.0349613332621022,0.4852852380006235,0.1607964366971274,COc1ccc(O)c(C(C)(C)C)c1C(O)c1ncc([N+](=O)[O-])n1C,3,1.693002348,COc1ccc(O)c(C(C)(C)C)c1C(O)c1ncc([N+](=O)[O-])n1C
5825,0.9956565370769386,0.744663153007776,0.0317979374096874,0.1126105309356096,0.5108511409681669,0.0463062409072552,0.1358738096900337,0.0295098644154508,0.3488778194558027,0.4606339537591647,0.0780116713105425,1.0,0.6826094486392287,0.3574038439447021,0.1933628541947773,0.8449853068048397,0.0120451064714214,0.4295329940825623,0.0389935525583232,0.0,0.9951929653512742,0.0415984059158756,0.0509703275428122,0.0903231061607226,0.1630710203351728,0.0310467207584521,0.1745125560958731,0.4132594930655082,0.1456730217396285,CC(C)OC(=O)NC(C(=O)NC(C)c1nc2ccc(F)cc2s1)C(C)C,2,1.928154792,CC(C)OC(=O)NC(C(=O)NC(C)c1nc2ccc(F)cc2s1)C(C)C
3631,0.589288381269008,0.941589040709067,0.0608127635147172,0.0313993479928794,0.4894439278237797,0.0533725465029318,0.1359540236100775,0.0170814255040857,0.3462904702502473,0.4283038095739709,0.0145387629168595,1.0,0.7879765472361404,0.3574475828868868,0.2464520993729659,0.8463057793554006,0.0198979487868088,0.4115701517909292,0.0611950216411342,0.0,0.8554070002689129,0.0176865462444915,0.0677065385621242,0.1595779029699106,0.0222338363809502,0.012091962873991,0.1745593173971599,0.4878883658903502,0.1925296276691444,NNS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)NN)cc2)cc1,2,2.131123339,NNS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)NN)cc2)cc1
11225,0.1242720712462197,0.5141489642952747,0.0,0.2971460456347327,0.3659626106181126,0.0,0.0073546161114868,6.257541731269304e-05,0.6429846483398785,0.1934176808699118,0.1137850977107842,1.0,0.3578440242395344,0.3608151081424093,0.094769426144932,0.9675006646062366,0.0,0.7230263728537839,0.0,0.0,0.3138724594169423,0.0,0.0,,,0.0,0.0018189953725651,0.7915265480286129,0.0,C1CCCCCCCCCCC1,3,1.299906522,C1CCCCCCCCCCC1
10092,0.5732584167921038,0.7460949564142975,0.0347789940418456,0.3352545794788883,0.4820965031299403,0.0588828911346929,0.0110605315731802,0.0189352202087238,0.3472621512710024,0.4687084097090828,0.0103079165089854,1.0,0.6165073006014588,0.3572542706391897,0.2365165993440061,0.950013634232901,0.011973108738249,0.3794103890543808,0.0315547493759091,0.0,0.8569793282122821,0.0197704806794818,0.0371236137514786,0.1944733214190142,0.0678358146596844,0.012091962873991,0.0348612809709435,0.4878630735367457,0.0483625412966093,CCOc1ccc(OC(=O)c2ccccc2OC(N)=O)cc1,2,2.08105624,CCOc1ccc(OC(=O)c2ccccc2OC(N)=O)cc1
12264,0.9971388953024196,0.9667462505088086,0.0140659949721886,0.2438390064148457,0.4522789656340121,0.1330623687133562,0.0071665984183083,0.0314331188328258,0.3489633255862078,0.5810671923772427,0.0265835071953173,1.0,0.7158987329233281,0.3606591572561809,0.2928202364545527,0.966557545941319,0.0357494893674351,0.4120392098871683,0.0127619834413893,0.0,0.996990164240924,0.0,0.0692167588861443,,0.0140064392381388,0.0,0.0609147069794814,0.4131173402889633,0.0,COC(=O)C(F)(F)C(F)(F)C(F)(F)OC(F)=C(F)F,1,3.242796904,COC(=O)C(F)(F)C(F)(F)C(F)(F)OC(F)=C(F)F
9777,0.5740555556851612,0.7572715896394159,0.0228072606346127,0.2921879161925115,0.4553265242853125,0.0363584774466237,0.0660245673754761,0.0297904524653191,0.3472355426398393,0.4238056863644082,0.0394734512273189,1.0,0.6280555268350967,0.3570219420689267,0.1963094132309941,0.948992685695386,0.0059250464290919,0.5199523943976432,0.02069287548715,0.0,0.8558302927336521,0.011912857576339,0.0301023607145413,0.1716292259539608,0.0616756505584493,0.0052359735152472,0.2040017848708301,0.4879123464221326,0.0725879892660275,CCc1cccc(CC)c1N(CC(=O)O)C(=O)CCl,2,2.091215687,CCc1cccc(CC)c1N(CC(=O)O)C(=O)CCl
3111,0.122871070364591,0.5104469559172412,0.0,0.3000433881801223,0.3315946112636264,0.0,0.0070176715005824,6.257541731269304e-05,0.352425422756789,0.1842334660242851,0.0963203294788042,1.0,0.3491706213965243,0.3610408526578261,0.0799617033097864,0.9686047824055352,0.0,0.7297782527176686,0.0,0.0,0.3116124947858978,0.0,0.0,,,0.0,0.0017356598620837,0.7918879410365209,0.0,CCCCCCCCCC,3,1.153118743,CCCCCCCCCC
6577,0.4423084727013613,0.739939734647099,0.0140659949721886,0.2929521298779036,0.4430777012070056,0.0353011962482369,0.066107777482625,0.0253984606341737,0.3491127271068686,0.4563795584453997,9.134120781371808e-05,1.0,0.6758761485561215,0.3574575641096962,0.2794142734371362,0.9507420132953918,0.0059250464290919,0.3954322869548261,0.0127619834413893,0.0476963874035637,0.8565425600624536,0.0161929921688284,0.0365366791166988,0.1144106808332449,0.0316580526978606,0.0052359735152472,0.2040193664590999,0.487938035269184,0.0,O=C(COc1ccc(Cl)cc1Cl)OCC=CCCl,2,2.752779958,O=C(COc1ccc(Cl)cc1Cl)OCC=CCCl
5657,0.5755138771338306,0.7607370626922427,0.0096557730754765,0.1125922920489267,0.429877915525872,0.0,0.1358740239569813,0.0191937088451067,0.3548299374665126,0.3368438810428434,0.0197823962175663,1.0,0.5689112254311857,0.3566380058021892,0.2272716750006611,0.8449276481758808,0.0,0.525905673798305,0.0189041145094376,0.098618596532816,0.7164422350836833,0.0493295722708983,0.020132804120568,0.1557355566100481,0.0768312661215753,0.0623294650936775,0.174512550876734,0.5353044205106903,0.1570366437972572,Cc1sc2ccccc2c1CC1=NCCN1,1,3.493130101,Cc1sc2ccccc2c1CC1=NCCN1
8367,0.5740450284111971,0.7258928359729465,0.0116946099487321,0.2746550666410695,0.4467917675256579,0.0235816948864559,0.0072424780632154,0.036560109782323,0.3491450448972951,0.3898318924007728,0.1135004268357783,1.0,0.5035399469028294,0.3607741099148689,0.1245534963092308,0.9673095225202902,0.0,0.4119164447323599,0.0106104416228156,0.0545211208581261,0.8565472443170107,0.0145902112202397,0.0199199790540347,0.1321560295411817,0.0140064392381388,0.0353451091397897,0.0348393148576352,0.4879542164777946,0.0774381005965597,CCCC(=O)OC1CCC(N2CCCCC2)CC1,2,2.1227492480000003,CCCC(=O)OC1CCC(N2CCCCC2)CC1
7008,0.576134957769703,0.766622177369113,0.02182149290366,0.324251466632086,0.4768625465417162,0.0126340903972739,0.0115121640577747,0.0148797296075365,0.3490960836948727,0.4276500930989744,0.0307410671113289,1.0,0.5820270261171093,0.3568699598937189,0.2334728732224563,0.9482988154427098,0.0,0.4837542546319787,0.0197984949982938,0.0,0.8556888284849635,0.0427991895764572,0.026043270950095,0.181557798871611,0.1414785413407495,0.0133011591613901,0.0348066894433042,0.4880113203037131,0.127658447740908,Cc1cc(-n2c(C)nc3ccccc3c2=O)cc(C)c1O,1,3.085937093,Cc1cc(-n2c(C)nc3ccccc3c2=O)cc(C)c1O
9688,0.5882354779630219,0.7623107229819042,0.0160810784061442,0.3164367595486762,0.4937845324349601,0.0237243870493498,0.0109734489884701,0.0120055346543455,0.348924938129922,0.4165316991595241,0.029998971518738,1.0,0.5692253301971977,0.3574504482457593,0.2314980766959825,0.9510910306578744,0.0,0.5342217835115217,0.0145902552037499,0.0,0.8558446798988535,0.0559433977579485,0.0270358431751758,0.2231084808835499,0.0995435401486161,0.0265675418350966,0.0348149714642003,0.4879708987326794,0.1235413077300412,CCC(C)=C1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,2,2.180887779,CCC(C)=C1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
11848,0.5752532284015761,0.755782272150975,0.0234763158415645,0.324569536973381,0.4570876878055308,0.0363584774466237,0.0112454131611735,0.0217219774964949,0.3472531611527186,0.406136763356074,0.0197823962175663,1.0,0.5846631287375093,0.3570231167208205,0.2235687414500682,0.9489284251146708,0.0059250464290919,0.4472385958241934,0.0212999048149278,0.0800801536032634,0.855827916683469,0.0370321568094688,0.0243336928715882,0.1891009332496987,0.0673610030641441,0.023949005982038,0.0348431066018451,0.4879126441619711,0.0704210528314804,Cc1ccc(C(=O)c2ccc(CC(=O)O)n2C)cc1,1,2.943553599,Cc1ccc(C(=O)c2ccc(CC(=O)O)n2C)cc1
9588,0.6057356749667024,0.7107046937322702,0.01454898157129,0.3612421767107683,0.3385720945021622,0.0,0.0106755952471103,0.0071869615932461,0.3525862580406929,0.3086388749081657,9.134120781371808e-05,1.0,0.56965309501569,0.3574519130423439,0.1946794545097563,0.9510939437236764,0.0,0.5546526049325973,0.0132001939620337,0.0,0.7396776602975892,0.0063445084526332,0.0192414949672517,0.0392661070671372,,0.0069812980203296,0.0193455739218383,0.5239155752468445,0.3621854140953381,C/N=N/Nc1ccccc1,1,2.507631023,CN=NNc1ccccc1
3531,0.5737685366672298,0.7142720771275095,0.0095251291593261,0.2815744342292218,0.4732459112780699,0.0,0.0109329156267524,0.006170181927118,0.3529464413440236,0.3215936301059421,0.0586052871757957,1.0,0.4654935988307308,0.3574124360177552,0.1653835664093568,0.9509710086516722,0.0,0.5926702713171399,0.0086420861694294,0.1010743861708717,0.5917559717734547,0.0167050473711174,0.0135712128474924,0.1853031014626065,0.0332231023679823,0.0130272794573251,0.0174707959694504,0.5356425392701485,0.1216442295627149,CC(C)CCC(C)Nc1ccc(Nc2ccccc2)cc1,2,2.125191506,CC(C)CCC(C)Nc1ccc(Nc2ccccc2)cc1
11248,0.5771733374817931,0.7660402046633908,0.0235277816267146,0.3150066232971673,0.5835385959915774,0.0,0.0121610917553121,0.0193726594955367,0.3253583534623631,0.3764656716902984,0.0491308074672149,1.0,0.5087504607551382,0.3565330299383301,0.2433608655271149,0.946588431900974,0.0,0.462754255369326,0.021346599378603,0.1118918561079073,0.7232043770849026,0.1123228687097246,0.0345205156466,0.5267091708869248,0.210147437954597,0.0506752273542196,0.0177920362301235,0.534857661687582,0.1709959493317047,CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C#N)cc1,2,2.255666996,CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C#N)cc1
2213,0.5747682295517509,0.9376809585887088,0.0220748629228607,0.0310034370522788,0.5112600768595769,0.0568771873806594,0.1357381523913998,0.0508878319834398,0.3503966547581548,0.5283023392768328,0.1429506324291177,0.8227552112398715,0.5170942708053283,0.3609208608304541,0.1014277918882451,0.8697140086656928,0.007764696462892,0.518026838831351,0.0235520195398789,0.0,0.8546045235079271,0.0,0.0388627598864092,,,0.0,0.1650834137474482,0.4881064024566668,0.0486824721455397,CCCCCCCCCCCCCCCCOP(=O)(O)OCC[N+](C)(C)C,1,3.220346249,CCCCCCCCCCCCCCCCOP(=O)(O)OCC[N+](C)(C)C
4406,0.4435991553020111,0.7660287843606953,0.0319285813258378,0.2797397403741706,0.4852670338315106,0.0463532837663121,0.0117123035343844,0.0110708833688522,0.347262155263173,0.4721752089620931,0.0285147803335563,1.0,0.5598206117409704,0.3566137698037992,0.253589570600841,0.946765567008543,0.0114579042147431,0.366170147109256,0.0289685889262046,0.0280895348853616,0.8580780975709192,0.0347373351509365,0.0310823964952579,0.2332996159561484,0.1736693867564402,0.0137592988927132,0.0348907447368928,0.4877485233896041,0.0,CC(=O)CC(c1ccco1)c1c(O)c2ccccc2oc1=O,1,2.872584527,CC(=O)CC(c1ccco1)c1c(O)c2ccccc2oc1=O
11910,0.5956542648112253,0.941204203376092,0.0424394782161167,0.0315781244138138,0.4564010229328358,0.0325460239323564,0.1359127131300607,0.026067550764533,0.3468773736173656,0.4277105092568292,0.0073150520623366,1.0,0.7511059167035053,0.3574441216519731,0.2420092480457994,0.8463992642723609,0.0099489743934044,0.3946204526419182,0.0415150589967852,0.0514198157113353,0.8550573006827036,0.0213495499074952,0.0513155953138236,0.1083142461097009,0.0191754998287492,0.0096735702991928,0.1745499577182466,0.4879703281734011,0.2576267337804661,COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1,2,2.01004501,COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1
4709,0.5743315344001185,0.7410037984815006,0.0208436429858073,0.2980663857788215,0.5268369528347234,0.0237243870493498,0.0660275820100197,0.0499134779961346,0.348879543763297,0.349811978155808,0.0285147803335563,1.0,0.6109129707599158,0.3570206798291931,0.2179653147075166,0.9489561588027394,0.0,0.4762247820583174,0.0189112982884646,0.2954110833491726,0.8558188460505951,0.0473194835021469,0.0393027868539043,0.2848942559184051,0.0611825078604343,0.0289664506554546,0.204001789267021,0.4879711927992903,0.1453514787993289,O=C1CCc2cc(C(=O)CCN3CCN(c4cccc(Cl)c4)CC3)ccc2N1,1,2.900810484,O=C1CCc2cc(C(=O)CCN3CCN(c4cccc(Cl)c4)CC3)ccc2N1
1360,0.577037629063631,0.9368336316190288,0.0164730101545952,0.259355583557401,0.4574689487443651,0.0,0.0110839248098092,0.0097176174564247,0.3254038624212194,0.3365164593924106,0.0563790003980231,1.0,0.5122865029449145,0.3571584647490647,0.1946030856667821,0.9496335053469716,0.0053748415262029,0.4718491725247187,0.0149458522655842,0.0828510900923551,0.7231099327713066,0.0089724899003046,0.0196895357656858,0.0696529575162529,,0.0129051258263208,0.0177858442809519,0.5348652111881005,0.1950626053574382,CCCCC(C#N)(Cn1ccnc1)c1ccccc1,2,2.20232207,CCCCC(C#N)(Cn1ccnc1)c1ccccc1
11344,0.44152972056238,0.937517225566614,0.0219244244739602,0.0597142651440086,0.5931551084577359,0.0671533817285176,0.1356089593733779,0.0267777679800171,0.3524262696432977,0.412226481741477,0.1546513989154711,1.0,0.5397393604297138,0.356874015025204,0.1637589587172889,0.8719607454180222,0.0170772216848419,0.4467163636851266,0.029654639823279,0.048677497658882,0.8545948403515254,0.0473401341714979,0.0562479080394576,0.1529612845257354,0.0375695539706477,0.0348065529013773,0.1650656496764388,0.4881181825945268,0.0,CC(C)(C)c1ccc(OP2OCC3(CO2)COP(Oc2ccc(C(C)(C)C)cc2C(C)(C)C)OC3)c(C(C)(C)C)c1,3,1.965965811,CC(C)(C)c1ccc(OP2OCC3(CO2)COP(Oc2ccc(C(C)(C)C)cc2C(C)(C)C)OC3)c(C(C)(C)C)c1
9726,0.4426972616942459,0.9378654265998718,0.0281319899443773,0.0157042664209454,0.4858595268136958,0.0695478503490844,0.1437072495110881,0.0554506638454377,0.3488777761380801,0.4217441871170785,0.0377457108392592,0.8758522576579629,0.7074656010004592,0.3619477305726801,0.1967868740445238,0.8234989269458254,0.0227124291067189,0.4219450841848725,0.0678364253515561,0.0,0.8568915665588127,0.0,0.0700388477305745,0.0608700653650614,0.0239506741958061,0.0,0.1749170397799805,0.4878635276357178,0.0,CCOP(=S)(OCC)SC(CC(=O)OCSC)C(=O)OCSC,0,5.057678438,CCOP(=S)(OCC)SC(CC(=O)OCSC)C(=O)OCSC
1939,0.5746498626464736,0.9376406541392088,0.0120707060709831,0.019923092011323,0.4468175060405529,0.0231609375417669,0.1429440503856287,0.0134787460572355,0.350553055505047,0.36523812525321,0.0103079165089854,0.90509553856836,0.6747014892419512,0.3559628061013202,0.2215680691278018,0.8265283370653095,0.0063678968846554,0.4663936212511758,0.0260016881880713,0.0527204155740538,0.8539905115953873,0.0220989586662641,0.0327137488907822,0.1309796267341559,0.0345428495674741,0.0112819549522427,0.1748346326949826,0.487733140895164,0.0692788310329166,CCOP(C)(=S)NOc1cccc2ccccc12,1,3.051255969,CCOP(C)(=S)NOc1cccc2ccccc12
4282,0.3445563245285363,0.7600457908794114,0.0,0.1139374863853435,0.3618321207696848,0.0,0.1358737510828007,6.257541731269304e-05,0.3545069179141786,0.3465832037432008,0.0103079165089854,1.0,0.581879454895872,0.3566609807383873,0.307257355081091,0.8449737922808428,0.0,0.5854969523569962,0.0101434959860634,0.0,0.6053037295984462,0.0405512131570778,0.0126153294977085,0.0992143083884143,0.0575264994862477,0.0452004433444164,0.2040017848501526,0.7848390302436143,0.0,Cc1csc2c(Cl)cccc12,1,2.784557861,Cc1csc2c(Cl)cccc12
10049,0.5740573714797252,0.76178165032303,0.0153486806943922,0.2921871239008894,0.4641405081426286,0.0353011962482369,0.0660245874042005,0.0321397407951318,0.3490017485461081,0.3710363423723459,0.0499645747147606,1.0,0.6031879410659878,0.3569928114449335,0.1729392449892092,0.9488100097306968,0.0,0.3781269365196232,0.0139257556437563,0.0,0.8556803149653261,0.0160413042753415,0.0316372411372209,0.1118264882441475,0.0825194830327841,0.0045344860777466,0.2040017852470653,0.4880029811332668,0.0691252258991884,COc1c(C)ccc(C)c1N(COC(C)C)C(=O)CCl,2,2.238782628,COc1c(C)ccc(C)c1N(COC(C)C)C(=O)CCl
108,0.5746755545960569,0.9389189782575004,0.0184207921772006,0.2579666125941003,0.5067199500438393,0.0473072791171139,0.0114650882633786,0.0494419711590235,0.3491221781076357,0.4421602770495683,0.0363120696369043,1.0,0.5355364351764677,0.3569764729466957,0.1852811964535,0.948699672664564,0.0114845687697843,0.4229416214252398,0.0167130619062157,0.0280895348853616,0.856554707715898,0.0261477517557235,0.0259564163467098,0.2082936927982037,0.0345428495674741,0.0296705165864011,0.0348413078650867,0.487940426439329,0.0552573710503679,C[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1,2,2.661640504,C[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1
3373,0.9965222764964914,0.959566893124991,0.0215245749124091,0.0313975770353463,0.2971241360767507,0.0646775661326344,0.1359162131464126,0.0187425961005736,0.345658662286313,0.5903093052562776,0.0082193610512621,1.0,0.8235100113255513,0.3672699111203046,0.3023695222724907,0.8462707789535188,0.0155105964455971,0.5878395401272076,0.0225391066970779,0.0,0.9966145638239357,0.0,0.0398715853134994,,,0.0,0.1745516883382596,0.4131886049503027,0.0,O=S(=O)(O)C(F)(F)F,2,2.010180169,O=S(=O)(O)C(F)(F)F
4040,0.4416017913817007,0.9381504625138842,0.0215245749124091,0.2401623548970361,0.5032252958502289,0.0363584774466237,0.0097736611813793,0.0230874874768919,0.3472580513000305,0.3143253844826449,0.1155438370822358,1.0,0.4747053893824426,0.3588544645413685,0.1475670688149854,0.9578442917231492,0.0,0.5195223694344842,0.0195291032847829,0.0798683376910345,0.8558137978798357,0.086567667045482,0.0175289462455577,0.2726244331113509,0.1312939396204612,0.0812065221231228,0.0348169896335972,0.4879714954783292,0.0,CC(=O)C1CCC2C3CCC4CC(O)CCC4(C)C3C(=O)CC12C,1,3.049014301,CC(=O)C1CCC2C3CCC4CC(O)CCC4(C)C3C(=O)CC12C
5728,0.442270074353478,0.710997230770465,0.0104119242265286,0.3109224060849109,0.4102637944629204,0.0235816948864559,0.0111614049499971,0.0127756549743119,0.3491379897410024,0.4136648763219439,0.0292568759261472,1.0,0.4962090272786476,0.3570778103797181,0.1838293361736334,0.9492159022290656,0.0,0.4140264260707668,0.0094466694204486,0.0265811120099755,0.8565200038177029,0.0063445084526332,0.0123985387349258,0.0941282395303103,0.0048356959214902,0.0069812980203296,0.0348392845667165,0.48795432422856,0.0,CCCCOC(=O)C=Cc1ccccc1,3,1.435141199,CCCCOC(=O)C=Cc1ccccc1
605,0.4406910630313236,0.7118719204149211,0.00730814149132,0.2883436477929987,0.5489228356480516,0.023439002723562,0.010215989662091,0.0197786656221725,0.3417499235816257,0.3095899683708598,0.1843660300063444,1.0,0.4218968271964084,0.3583720862649421,0.1210568983307381,0.9555479285539626,0.0,0.5136071569894589,0.0066306280418814,0.0,0.8539812664378981,0.0,0.0135119359658426,0.197487225415995,0.020586428030542,0.0,0.0347835996738705,0.4882007619971139,0.0,C=CCCCCCCCCC(OCC=C(C)CCC=C(C)C)OCC=C(C)CCC=C(C)C,3,1.786534694,C=CCCCCCCCCC(OCC=C(C)CCC=C(C)C)OCC=C(C)CCC=C(C)C
3095,0.5815755573072214,0.9410127454402362,0.0305944298184841,0.0297550457826705,0.4007145222802297,0.0330073162949964,0.1360859522914347,0.0135489019484856,0.3455530271140128,0.4457796288031031,0.0175316273635084,1.0,0.8432208602446057,0.3572071119127312,0.3015267283117707,0.846049395745856,0.0138705219735712,0.524448526883782,0.0307681255724573,0.0998106227216065,0.995201119077894,0.0124260028731327,0.041930898159425,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.2040283822947147,0.4852861775969207,0.0899711767907285,Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Cl,3,1.498943156,Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Cl
4236,0.5745827102735326,0.93782012587638,0.011662938696332,0.1140040701011734,0.4845033057980205,0.0354450855924389,0.1358736188080128,0.0500864878833765,0.3552341300225353,0.3791853287392266,0.0178306576260636,1.0,0.5674636098369952,0.3571873437709451,0.1845259069905477,0.8450319732145036,0.0055595223406923,0.5075798507115442,0.0207252024927713,0.0494258691247928,0.8532399814412387,0.0322449116993102,0.0268841851121925,0.1173022437668188,0.0072535438822354,0.0309139385756456,0.1745125521247407,0.4882142293156662,0.0651911532996864,C[N+]1(CCC(O)(c2ccccc2)c2cccs2)CCOCC1,2,2.142274928,C[N+]1(CCC(O)(c2ccccc2)c2cccs2)CCOCC1
2863,0.4399186300574058,0.9374037527733988,0.00365407074566,0.2538701855066084,0.3623800625562736,0.011719501361781,0.0082426187799502,0.0113866123664087,0.3543153684167265,0.2631488721035634,0.0851686593649904,1.0,0.4381044047802315,0.3598700313738079,0.1178610781917557,0.962744562794322,0.0,0.4926078527963268,0.0033153140209407,0.0,0.8539507933467336,0.0536094942352827,0.0066139523078384,0.0365114503477506,,0.0285333839648243,0.0347526543011672,0.4882404421981543,0.0,CC12CCC(CC1)C(C)(C)O2,2,1.554765164,CC12CCC(CC1)C(C)(C)O2
6912,0.5735995821587732,0.9352011025519024,0.0115204180605316,0.2649478903313795,0.4112681605786503,0.0118621935246749,0.010967679972593,0.018123984237351,0.3473142771956201,0.3081144489038138,0.048388711874624,1.0,0.5060992662386721,0.35723970758317,0.1563037390922716,0.9500147979099508,0.0,0.522962099461409,0.0104523984842226,0.0242314524902392,0.8556370805394081,0.0063445084526332,0.0120969113889765,0.0627364584610337,0.0029014175528941,0.0069812980203296,0.0348050635992108,0.4880211031792105,0.0813820915551788,CC(=O)CNC(C)(C)Cc1ccccc1,1,2.960208547,CC(=O)CNC(C)(C)Cc1ccccc1
1256,0.6089406911249784,0.7319594454149979,0.0478473445634315,0.3451033393256133,0.4368108719824909,0.0363584774466237,0.0109170783273996,0.0380790769379602,0.3470686096270653,0.5014911312419832,9.134120781371808e-05,1.0,0.7386722263727292,0.3572402260746853,0.2773963459401539,0.9500813990605358,0.0117884279237596,0.5745925149143718,0.0434115766599019,0.0492196822288101,0.8559806870359439,0.0197704806794818,0.0503278597531526,0.1007421494859824,0.0534730385728846,0.0084794420240837,0.0348448678792868,0.4879055067080851,0.3689406768341761,O=C(O)C(=O)Nc1cccc(-c2nnn[nH]2)c1,2,1.765644344,O=C(O)C(=O)Nc1cccc(-c2nnn[nH]2)c1
11310,0.4422529622580582,0.7101381367406521,0.0147667214315406,0.279189495588709,0.3661866720572365,0.0244962839219488,0.0095532113872844,0.0112589689847476,0.3472898808641386,0.3939354061219538,0.0591645062370716,1.0,0.4796836786201938,0.358515886951362,0.1236183824113024,0.956255007821733,0.0059250464290919,0.5803666992415266,0.013397747885275,0.0280895348853616,0.8556538451071857,0.0,0.0112157173375923,0.0714408628220744,0.011975337097903,0.0,0.034838550144746,0.4879530154565678,0.0,CC(C)=CCCC(C)CC(=O)O,2,1.814451715,CC(C)=CCCC(C)CC(=O)O
175,0.4422717704284682,0.9361315872683456,0.0104119242265286,0.2509136565672679,0.4006513068309587,0.0235816948864559,0.008528568046798,0.0122672651412479,0.3472795785445703,0.391710639793442,0.087862493549084,1.0,0.4653488765389402,0.3595951004472273,0.1188102230335739,0.961514156877915,0.0,0.411936110553995,0.0094466694204486,0.0561790697707233,0.8565464820378079,0.0088432731222457,0.0122156533839088,0.064841172515822,0.0239506741958061,0.0181379443109865,0.0348393079133934,0.4879543311024478,0.0,CC(=O)OC1CCCCC1C(C)(C)C,2,1.6345780230000002,CC(=O)OC1CCCCC1C(C)(C)C
4758,0.9965231735239672,0.9361524147486334,0.0113541439854312,0.2758449424986046,0.4386921848738423,0.032587057488373,0.0661330910664272,0.0101390340728975,0.3529959437989744,0.5010941899950574,0.0194215811479027,1.0,0.8201813014109894,0.3571184557167851,0.3741892213667749,0.9492095631684548,0.0119117249191058,0.5680342055422695,0.0103015391246565,0.0,0.996616654420668,0.0534290731485759,0.048021325372148,,0.1578272880352551,0.012526341759891,0.2040194044821702,0.4131886149347101,0.1507269510614239,Cc1c(Cl)c(Cl)c(Cl)c2[nH]c(C(F)(F)F)nc12,0,4.670044992,Cc1c(Cl)c(Cl)c(Cl)c2[nH]c(C(F)(F)F)nc12
956,0.4413852496319728,0.2816298084188692,0.0067578534808685,0.7445057204323063,0.0,0.0118621935246749,0.0002640651868638,0.0069255508838684,0.2820421278114958,0.3442955405281427,9.134120781371808e-05,1.0,0.5845240895729156,0.3670916018851742,0.1437221208032383,0.9969692003638088,0.0,0.5407872661241027,0.0061313553995079,0.0,0.8540904095682178,0.0,0.0049839481641874,,,0.0,0.0348048461520741,0.4880213811686391,0.0,C=O,2,1.722385214,C=O
7645,0.4428037957610944,0.7086355567337115,0.0354401314356974,0.2827981326726185,0.518021735567193,0.094041395220036,0.0062397311071993,0.0779023399905921,0.3488668633245977,0.4049851518262289,0.0968694258513439,1.0,0.5258957593469441,0.3618821657307357,0.1256835679599392,0.9725951790121936,0.0118500928581839,0.4124692422107217,0.03215459492466,0.0578070073658518,0.8569600948495363,0.0,0.051069432363844,0.1238962341266122,0.0122104447609598,0.0,0.0348737087059202,0.4878635234570512,0.0,CCOC(CC)COCCOC(=O)CCC(=O)OCCOCC(CC)OCC,2,2.090563704,CCOC(CC)COCCOC(=O)CCC(=O)OCCOCC(CC)OCC
11376,0.4425990508870261,0.7082258014058357,0.0208238484530572,0.1153364367312662,0.4487091046543835,0.0471633897729119,0.1357732759593195,0.0422599166059477,0.3488704733086245,0.4077128184232798,0.0584224106444807,1.0,0.5907279119736418,0.3619094277994524,0.1545251468831966,0.847832792698939,0.0,0.4104208091465289,0.0370682997790987,0.0222451392629143,0.8568312638584298,0.0,0.0379892015498516,0.058162303291255,0.0024178479607451,0.0,0.1745148334138754,0.4878635274856729,0.0,CCCCOC(=O)CSCSCC(=O)OCCCC,3,1.693325877,CCCCOC(=O)CSCSCC(=O)OCCCC
9941,0.3459973670394523,0.7714303678583007,0.0,0.2624690093630822,0.4014697679980765,0.0,0.0663555995508224,6.257541731269304e-05,0.352786262240047,0.3626527745896388,0.0174442522828825,1.0,0.5964067070658907,0.357049774404485,0.440192012593592,0.9485250487346558,0.0048004116184471,0.6149109161065651,0.0,0.024338748829441,0.6120596932371404,0.018159870636352,0.0345869365369154,,0.1685976890274326,0.0034008645583099,0.2040472940943585,0.7853305119256981,0.0,Cc1c(Cl)c(Cl)c(Cl)c(C(Cl)Cl)c1Cl,2,2.029342132,Cc1c(Cl)c(Cl)c(Cl)c(C(Cl)Cl)c1Cl
11652,0.4394262896473415,0.9349716682802304,0.008008867950672,0.2657965518915672,0.3504906911389081,0.0126340903972739,0.0087949041261843,0.0108867060429725,0.3417983100892063,0.2426273700712592,0.0674293429467405,1.0,0.4264165177321695,0.3592388929181696,0.1010859028750363,0.9597908343655832,0.0055595223406923,0.6619548635130467,0.0072663924857671,0.0,0.7121580859556419,0.0,0.0055660601991875,0.0329918196889288,,0.0,0.0347353723384381,0.4883122686592396,0.0,C=CC(C)CCCC(C)(C)O,2,1.637570332,C=CC(C)CCCC(C)(C)O
6917,0.5815753298400328,0.7295949569175975,0.020732793602407,0.1180124985590688,0.4113849745499243,0.0239002950862021,0.1356450812814101,0.0233492223454838,0.3473530963490014,0.4273602779159228,0.0103079165089854,1.0,0.6753487373419349,0.357439087492647,0.2069119643849283,0.8493924754338448,0.0048868076169572,0.3809677188226948,0.0278982058511879,0.0782451016980705,0.995201007619042,0.0094099417609976,0.0311899386903802,0.0786103639653104,0.0048356959214902,0.0060459814369954,0.1745016948346802,0.485287423458586,0.0840320279363001,CCSCCOc1ccc([N+](=O)[O-])cc1,2,2.439590727,CCSCCOc1ccc([N+](=O)[O-])cc1
6723,0.5761163163698699,0.7432330380881916,0.0364734060452502,0.2928816642722328,0.5430772283640862,0.0589894048636986,0.0660275980887191,0.0414751770021516,0.3490842183999414,0.4473447980716996,0.0397479994135888,1.0,0.6690798363366757,0.3573540672510835,0.2356650048596251,0.9506502757501892,0.0119837555257806,0.3946899872430437,0.0330920780876779,0.0219728006738215,0.8566093976280806,0.0374905603607981,0.0587001443253471,0.2415631296310046,0.0909024714674463,0.0144235390613911,0.2040017906449391,0.4877155889282237,0.1227439116730249,CC(C)=NOCCOC(=O)C(C)Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1,3,1.772211163,CC(C)=NOCCOC(=O)C(C)Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1
12352,0.5958560428298687,0.76276515471683,0.021120766444308,0.3109216789323919,0.5406859688335123,0.0353011962482369,0.0115711831126953,0.0226626006879328,0.3491522764086589,0.4210420086537544,0.0390059038209979,1.0,0.5619624184286335,0.3568968095243802,0.2285328862079003,0.9484516217362357,0.0,0.4052032872743649,0.0191627305544081,0.0,0.8565447926823887,0.058083183169142,0.0340182024824404,0.3313087167115657,0.0829045128321427,0.030298556186512,0.0348413877956236,0.4879392755483304,0.0919062494659476,CCCCOC(=O)c1ccc(-n2nc(OCc3ccccc3)c3ccccc32)cc1,2,2.058510619,CCCCOC(=O)c1ccc(-n2nc(OCc3ccccc3)c3ccccc32)cc1
10178,0.5740454241868747,0.7501041527968753,0.0116946099487321,0.1140044010622052,0.4768257301569288,0.0235816948864559,0.1358736190739241,0.0248532865957764,0.3490445600218708,0.4195555596748187,0.0281384378035956,1.0,0.6608784653521336,0.3572424966523679,0.2471724804413904,0.8450318660496273,0.0059970441622643,0.4074590858437859,0.0207539376088791,0.1005725738238321,0.8565181245738488,0.0380587484243416,0.0322042479554296,0.2192673158214458,0.0835286088292904,0.0460654049428806,0.204001788817058,0.4879502994419296,0.0673992732702099,COC(=O)C(c1ccccc1Cl)N1CCc2sccc2C1,2,2.225683242,COC(=O)C(c1ccccc1Cl)N1CCc2sccc2C1
10183,0.595642204160997,0.7679990391876853,0.0284170312159781,0.316163966195509,0.440788239955691,0.0111906166149052,0.0113329466020881,0.0155837314916822,0.3490922834477088,0.473630982251527,0.0103079165089854,1.0,0.6580792543192753,0.3569692639187391,0.2739674165226787,0.9487510000366198,0.0,0.444734523285315,0.0257825829277491,0.024338748829441,0.8572827046933044,0.0463559540517605,0.0329336758409321,0.1078575879446778,0.1174785285572153,0.0199576850000898,0.0348579243544928,0.4869003590612508,0.224931590032291,Cc1onc2c(=O)[nH]nc(-c3ccccc3)c12,2,2.356452289,Cc1onc2c(=O)[nH]nc(-c3ccccc3)c12
3436,0.5741428840779144,0.7429306153914974,0.0049367564678635,0.2699968620383878,0.4834341747746761,0.011719501361781,0.1358645697753492,0.012417849357084,0.3491210233552368,0.3772991039947884,0.0103079165089854,1.0,0.5588769258843338,0.3559656043812139,0.250289924312267,0.8453246684075938,0.0,0.4387327210098585,0.0160054596720604,0.055712786337184,0.8539596847164286,0.0346052354515135,0.0196887914529637,0.2311783565056626,0.0595200399400423,0.0173279363892382,0.1745121601231113,0.4882402565214068,0.0604044814583321,Cc1cccc(N(C)C(=S)Oc2ccc3ccccc3c2)c1,3,1.709578042,Cc1cccc(N(C)C(=S)Oc2ccc3ccccc3c2)c1
3291,0.3445405552735838,0.7069455370200163,0.0,0.29208737345807,0.204328640270571,0.0,0.0660243387173921,0.0060065829364983,0.3472448454013676,0.2469391472586797,0.0103079165089854,1.0,0.499055807033069,0.3588950579898563,0.1613814423102362,0.9580386502623776,0.0,0.6350135508841351,0.0,0.0257235867297421,0.572709755899405,0.0,0.0055307126113978,0.0129087470659252,,0.0,0.2040017792861934,0.7884314713078859,0.0,C=C(C)CCl,2,2.028506991,C=C(C)CCl
1809,0.9958147484317832,0.7395709601826668,0.0103010748431283,0.3391722941470603,0.3209050782801613,0.0217247049922487,0.010697680142337,6.257541731269304e-05,0.3543451502614697,0.3881417066720718,9.134120781371808e-05,1.0,0.6731366453016033,0.3574287931734111,0.2486920872404838,0.950978078066518,0.0115481791963448,0.636742778831942,0.0093460965140712,0.024880933399369,0.9953739537419514,0.0179449798006093,0.0174063856853451,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.0608380703810498,0.4132060853418255,0.1214835784711333,Nc1ccc(F)c(F)c1,1,2.5794776,Nc1ccc(F)c(F)c1
4641,0.5750236769799446,0.743750642082481,0.0526376214889447,0.3444036248825515,0.4725961444454934,0.0711731611480495,0.0087204668887356,0.0527897918166088,0.348855965008614,0.4245756615857021,9.134120781371808e-05,1.0,0.7433255255417337,0.3593655268903989,0.2824714331460349,0.9602435322961854,0.0420455675264618,0.5491442758589515,0.0477577629712109,0.1063244480399021,0.8565705930257925,0.0531297444567074,0.0628505672535343,0.1039355470505535,0.0535539082041709,0.021357616951494,0.0348541193197416,0.4879691377434563,0.248184330077906,O=C1C=CC(=O)N1C(=O)NCNC(=O)N1C(=O)C=CC1=O,2,2.313402271,O=C1C=CC(=O)N1C(=O)NCNC(=O)N1C(=O)C=CC1=O
6457,0.4402206147143546,0.7442431290397573,0.00730814149132,0.2956653196008315,0.3734725777625327,0.023439002723562,0.066067723315364,0.014436951364793,0.3524452880845796,0.3870981653240821,9.134120781371808e-05,1.0,0.6710056346493736,0.3574447273572635,0.2653619930153187,0.9506414760903252,0.0,0.3763019175566442,0.0066306280418814,0.0530777646239325,0.8537544725209819,0.0166750357136659,0.024235611656809,0.0730229006955013,0.0479013483916122,0.0045344860777466,0.204010571960544,0.4881715919167649,0.0,COc1cc(Cl)c(OC)cc1Cl,3,1.316044393,COc1cc(Cl)c(OC)cc1Cl
10492,0.5747427437161468,0.7541984186176782,0.0325382529345394,0.2847153736218057,0.4472956828088062,0.0363584774466237,0.0116418345168591,0.0283762844408618,0.3468372727288276,0.4227147157611016,0.0286976568648714,1.0,0.6312425093101455,0.3566594639439049,0.216841205155171,0.9472061292905222,0.0119220905913562,0.5493268499340432,0.0295217399112803,0.1331865366638344,0.8558254826979492,0.0340118162426031,0.0303432084254111,0.154649527135535,0.0825194830327841,0.0206685421606054,0.0348431300184017,0.4879123213674546,0.1396842143868324,CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,3,1.215,CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
3748,0.5769660987202603,0.7079531805496168,0.0198301629090045,0.2753902885128639,0.3949123568599308,0.0235816948864559,0.007239208360689,0.0127756549743119,0.3252521607203151,0.4209812848321583,0.0678968903530615,1.0,0.539659036110253,0.360771481501947,0.1353840672780668,0.9672665730295126,0.0059250464290919,0.4117819440290572,0.0179917745730141,0.0,0.8565181618218487,0.0,0.0180314171030785,0.0748131023621866,0.0048356959214902,0.0,0.0348392836463863,0.4879542624906307,0.0760915521279485,CCCCC(CC)COC(=O)CC#N,2,1.855588066,CCCCC(CC)COC(=O)CC#N
8772,0.4394237937593959,0.7294873346779249,0.008008867950672,0.2740924260383514,0.357201045589362,0.0126340903972739,0.0100211443363977,0.0113950958760366,0.3473406978300512,0.2784633795181262,0.0484803835295788,1.0,0.4497614344806672,0.3581857921615815,0.137121464666508,0.9546235949289502,0.0,0.6155554117465524,0.0072663924857671,0.0,0.7113061746559123,0.0154168328399009,0.0058237091631635,0.0912074114891395,0.0426752498792811,0.0104719470304945,0.0347353358089221,0.4883122726350895,0.0,C=C(C)C1CC=C(C)C(O)C1,2,1.705398962,C=C(C)C1CC=C(C)C(O)C1
2330,0.5784091853009714,0.941422169325124,0.100025732892575,0.0320192726506625,0.6427724611874793,0.0876200200120847,0.1359585546673812,0.0708897908970204,0.3449566427629499,0.4617259224608336,0.0145387629168595,1.0,0.7309099277915881,0.3568426020084598,0.2645420035225774,0.8461013239669138,0.0298045866342459,0.4086361879971023,0.0967726872721394,0.0995237335974763,0.855479623173841,0.0609673998563579,0.1295980295881995,0.4380864119540351,0.1972724565194569,0.0293014642453304,0.1745611051997966,0.4878236837962091,0.2401287282002225,COc1nc(Nc2ccccc2)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(Nc5ccccc5)nc(OC)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)n1,3,1.710856081,COc1nc(Nc2ccccc2)nc(Nc2ccc(C=Cc3ccc(Nc4nc(Nc5ccccc5)nc(OC)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)n1
4881,0.4399672425358418,0.9679580432333648,0.0049605099071636,0.225883464227998,0.4674063859934841,0.011719501361781,0.066373625569002,0.0266383705861146,0.3540616643217754,0.3717352102055934,0.0483584544069259,1.0,0.6617770670558275,0.3588124134665293,0.3674031889656143,0.9569926062042052,0.0139772912511046,0.5103659567814207,0.0045006375603886,0.0,0.8535085742191179,0.3316713764665341,0.0418920714353207,0.0516349882637008,0.1878466093345481,0.2794966364449854,0.2040473378773529,0.488243398859392,0.0,ClC1=C(Cl)C2(Cl)C3C4CC(C5OC45)C3C1(Cl)C2(Cl)Cl,0,4.200614553,ClC1=C(Cl)C2(Cl)C3C4CC(C5OC45)C3C1(Cl)C2(Cl)Cl
4499,0.5769925042436437,0.7684380449387196,0.0169520378471466,0.263329757405654,0.4801339077877088,0.0,0.0660261267964122,0.0299020392192443,0.3252522496414812,0.3512371002806855,0.0461624250968514,1.0,0.567840480170806,0.3564201440694484,0.224689179645922,0.946014283646177,0.0,0.5005620961287199,0.0153804708967152,0.1567398898083054,0.7230307333731958,0.07253837674883,0.0257136553700249,0.2692253774417602,0.1780222730780871,0.0408649287518193,0.2040017865235784,0.5348720450880114,0.1770095742175309,CN1CC(CC#N)CC2c3cccc4[nH]c(Cl)c(c34)CC21,1,3.014440874,CN1CC(CC#N)CC2c3cccc4[nH]c(Cl)c(c34)CC21
9391,0.9956565624316902,0.763774234674817,0.0162433935746946,0.2681978106132416,0.5269031244477956,0.0227245460207992,0.135864970759067,0.0403650477309915,0.3488510986377257,0.3755338772455993,0.0469045206894423,1.0,0.6259007679284524,0.3572292750415632,0.2184893947627104,0.8452840428278044,0.0,0.4715512739172746,0.0262638961225552,0.1361233085981466,0.9951928243334108,0.0657710112632909,0.039448142781716,0.283451554093742,0.0596374119564413,0.0441296684962268,0.1745121653180333,0.4132595375485901,0.1462048057669154,O=C(CCCN1CCC(n2c(=S)[nH]c3ccccc32)CC1)c1ccc(F)cc1,1,3.233869906,O=C(CCCN1CCC(n2c(=S)[nH]c3ccccc32)CC1)c1ccc(F)cc1
5242,0.4425989867063957,0.7092949645139246,0.0208238484530572,0.2867595819515646,0.3941939280268277,0.0471633897729119,0.0083419750011224,0.0249803446982472,0.3415545417910092,0.415607540746897,0.0287893285198262,1.0,0.5578543145596327,0.359663705772786,0.1735117299558921,0.9617329094543317,0.0118500928581839,0.4141218375665338,0.0188933388408972,0.0812517589053127,0.8568500504244789,0.0,0.0244491401537175,0.0590669461961555,0.011975337097903,0.0,0.0348577264571591,0.4878635298086016,0.0,C=CC(=O)OCCC(C)OC(=O)C=C,2,1.735,C=CC(=O)OCCC(C)OC(=O)C=C
4834,0.5741372919709093,0.7252945433818212,0.0012826857222035,0.2853384691488116,0.3988965195114858,0.0,0.0115190016799316,0.0248638098914518,0.3252534072678067,0.2927053264344489,0.0286976568648714,1.0,0.452377661273224,0.3565863187956786,0.1712275871868987,0.9468299844786012,0.0,0.5342590943393486,0.001163772202367,0.0264315859727644,0.712055389826395,0.0063445084526332,0.0068767998422936,0.0869006724688789,0.0072535438822354,0.0069812980203296,0.0175114063137132,0.5355625138561575,0.0924592770086182,C#CCN(C)C(C)Cc1ccccc1,1,2.687044585,C#CCN(C)C(C)Cc1ccccc1
1598,0.5732562247849435,0.7527544522936402,0.028021140560977,0.2995908797350382,0.4946027850261908,0.047020697610018,0.0109552227897385,0.0270872291239855,0.3473043042400767,0.4252288587680863,0.0861037541776324,1.0,0.5362323095878231,0.3572311355831249,0.1434894075287359,0.949850270511182,0.0058633814946676,0.3778290226213998,0.0254233939764012,0.024338748829441,0.8556964529285254,0.0131803204529878,0.0308322973914688,0.1297717007050836,0.0737783374074686,0.0045344860777466,0.0348129011313212,0.4879981963284163,0.0446001332954009,CCCCCCCCCCOc1c(OC)cc(C(N)=O)cc1OC,2,2.310738358,CCCCCCCCCCOc1c(OC)cc(C(N)=O)cc1OC
3764,0.4405443265776143,0.9356407261267582,0.0109622122369801,0.0270374995903465,0.482411183487887,0.0328512176329117,0.640965562067066,0.0305244111266983,0.3524254088676712,0.5142005399831614,0.1518692204476116,1.0,0.4766782909409584,0.3609210780662565,0.1097902275516373,0.4909023027381937,0.00873915549145,0.4816330644205213,0.0099459420628221,0.1197523623178442,0.8539371736706212,0.0,0.026132608745622,,,0.0,0.1399243138805638,0.4882608856720061,0.0,CCCCCCCCCCCCCCCC[Si](OC)(OC)OC,2,1.951479873,CCCCCCCCCCCCCCCC[Si](OC)(OC)OC
8489,0.595634216712855,0.7397870608573909,0.0228745620459629,0.337977708975078,0.4259641959261292,0.0118621935246749,0.0109739587665945,0.0163424173659227,0.3491468248291046,0.3961309361048652,0.0205244918101572,1.0,0.6046974941728638,0.357205347878215,0.2159984851014446,0.949889143561563,0.0,0.5605203953788357,0.0207539376088791,0.0497904852353766,0.8556471921194181,0.0286992689540778,0.0258640516504104,0.1040435610741299,0.0562755487149115,0.0165831748746287,0.0348051434157178,0.4880207372019403,0.2348509506022158,Cc1cc(C(=O)Nc2ccccc2C)n[nH]1,2,1.788887221,Cc1cc(C(=O)Nc2ccccc2C)n[nH]1
1122,0.5748010541272393,0.7402170190000483,0.0038480571666105,0.0488919151120084,0.3363963033240158,0.0,0.6409478976833707,0.0660369533829798,0.3524415397288256,0.3580334300923742,9.134120781371808e-05,1.0,0.5362325044771558,0.3670312665713718,0.108280521716283,0.4915541727253799,0.0092126855441395,0.5151724898809121,0.0034913166071011,0.0,0.7125249331230326,0.0,0.0266728764502421,,,0.0,0.1399158374300951,0.5355983068402961,0.372144941971424,CN(C)[SiH](N(C)C)N(C)C,2,2.433915229,CN(C)[SiH](N(C)C)N(C)C
7683,0.4395923448415393,0.7540098229277366,0.016017735901344,0.1188224719078274,0.456705658667232,0.0252681807945478,0.1356457862045959,0.0103867997195363,0.3544614572606977,0.3644255591941793,0.034971913519203,1.0,0.6694694772222763,0.3572093298346218,0.2871385465820377,0.8492483812948627,0.0,0.608052358003859,0.023620265440635,0.0439456013476431,0.7123939107558472,0.0362110552496854,0.0302515287561933,0.1455887805273287,0.1418691036351799,0.0090689721554932,0.2040105817908602,0.4882607461240517,0.0,Cc1cc(Cl)cc(O)c1Sc1c(C)cc(Cl)cc1O,0,5.38467179,Cc1cc(Cl)cc(O)c1Sc1c(C)cc(Cl)cc1O
12,0.5743175932220363,0.7540663638808407,0.0281517844771274,0.3102583480681505,0.5463650699244892,0.0471633897729119,0.0113093012688801,0.0570312491664085,0.3488795750222954,0.4637273213439005,0.038731355634728,1.0,0.5893171829400184,0.3571586396959489,0.1947438189538854,0.9496367246453054,0.006048062309157,0.4287640290892531,0.025541926330346,0.1388656266505999,0.856606015007281,0.0304870893244735,0.0464977526975859,0.3523579734803042,0.1020647597103434,0.0212165161981425,0.0348467891204342,0.4879091038902031,0.1315827988781997,CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1CC2,2,2.832378699,CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1CC2
4859,0.4434077898311277,0.9409851260683164,0.0215245749124091,0.0322147294615333,0.4785620148254922,0.0320905086442613,0.1359166922753882,0.013174307200049,0.3457515910848054,0.4491839013346507,0.121750904157898,1.0,0.5200961204260092,0.3572017287558237,0.146022822324116,0.8461928898873275,0.0100431069485116,0.5655499680708524,0.0225391066970779,0.0,0.8550254843795683,0.0078926759647591,0.0239154240810686,0.1272524624755171,0.0190096627068851,0.0060459814369954,0.1745516932065083,0.4879633443774779,0.0,CCCCCCCCCCC(C)c1ccc(S(=O)(=O)O)cc1,1,2.873404409,CCCCCCCCCCC(C)c1ccc(S(=O)(=O)O)cc1
7506,0.5736911444729731,0.7115208614106425,0.004762564579663,0.2866589144079152,0.3558880310832987,0.0,0.0109464104358915,0.0132945681030514,0.3526117221298914,0.2841515421796513,0.0286976568648714,1.0,0.4554610625132194,0.3572458393411387,0.1494813004084573,0.9500443545043584,0.0,0.6015815179482461,0.0043210430847147,0.0264315859727644,0.575323977510225,0.0063445084526332,0.0061359118092687,0.072781755316891,0.0072535438822354,0.0069812980203296,0.0174681092757166,0.5356695285011273,0.1049974057380966,CNC(C)Cc1ccccc1,0,3.711478512,CNC(C)Cc1ccccc1
1915,0.5741371547203131,0.7633474459387428,0.0049367564678635,0.2979937169302711,0.4877502090928736,0.011719501361781,0.0660274969893875,0.0253721997245159,0.3545089498469522,0.362163413427771,0.0190403006249754,1.0,0.5563485770247546,0.356526059753001,0.2381342666084611,0.9464300473869884,0.0,0.4127973401627255,0.0044790862233077,0.127913737243283,0.8539615048856184,0.0482119347167805,0.0198957513949951,0.3268879425147614,0.1433879019087247,0.0262260521717425,0.2040017868408425,0.4882402384889562,0.0600531621986517,CN1CCC(=C2c3ccccc3Oc3ccc(Cl)cc32)CC1,1,2.990102142,CN1CCC(=C2c3ccccc3Oc3ccc(Cl)cc32)CC1
9531,0.5741485776898372,0.7492087640373932,0.0264613313802727,0.2926896774091929,0.4989138759140817,0.0480779788084048,0.0114545338384135,0.030337157470914,0.3488907555744508,0.4014453333573277,0.0193148488112453,1.0,0.584164261605995,0.3570119240496103,0.2410262283688793,0.9488543971265776,0.0060587090966886,0.3954330720304428,0.0240081895080907,0.0551706017672559,0.8558623701994621,0.0412458579687413,0.0314443554617614,0.2429848479866195,0.1009745612003747,0.0141498157570432,0.0348207757784026,0.4879711632868025,0.0555208466853687,CC1Oc2cc(C(=O)C=Cc3ccc(O)cc3)ccc2N(C)C1=O,2,1.965602135,CC1Oc2cc(C(=O)C=Cc3ccc(O)cc3)ccc2N(C)C1=O
3132,0.574239483245788,0.9415519874966332,0.0252103169104693,0.2355020170303003,0.549492297896065,0.0473060819358058,0.0108000566399788,0.0373046356658733,0.3488790553655077,0.4243556619418987,0.0978045206639859,1.0,0.5214084735319664,0.3576882364322388,0.1620486540715184,0.952195694632274,0.0,0.4771846656959704,0.0228731524218314,0.1090422417162523,0.8573906577291257,0.1063719057885511,0.0309630357490653,0.2584987416598193,0.2148716029980679,0.0562007527210337,0.0348711246096388,0.4878867576680813,0.0400198243426967,CC(C)C1=CC23CCC4C(C)(C(=O)N(C)C)CCCC4(C)C2CC1C1C(=O)OC(=O)C13,2,2.086954417,CC(C)C1=CC23CCC4C(C)(C(=O)N(C)C)CCCC4(C)C2CC1C1C(=O)OC(=O)C13
11704,0.5815857798982622,0.729584568835532,0.0277440171024762,0.348840893019856,0.339655642293069,0.0238843239598958,0.0092879004384432,0.0050394769050991,0.3473602658162273,0.4914890597067914,9.134120781371808e-05,1.0,0.7498175076386465,0.3586465510914849,0.2722519644416223,0.9571884876831755,0.0048868076169572,0.2508954162155121,0.0251719617104577,0.0,0.9953510967342613,0.0115556796277628,0.0307930334731553,0.0365114503477506,,0.0060459814369954,0.0349595150025346,0.4852873996733789,0.2566884018471669,O=[N+]([O-])c1cc[n+]([O-])cc1,1,3.117048158,O=[N+]([O-])c1cc[n+]([O-])cc1
7232,0.4424258172711564,0.7522170578771628,0.0368415843544013,0.2836371162548711,0.5065033565512883,0.0724315705674597,0.0116256167415006,0.0417952815252515,0.3488883192945797,0.402152229088648,0.0283217811135052,1.0,0.562324287560672,0.3568511239927591,0.2322888675180938,0.9480555284267176,0.0185416513784654,0.3861900731384743,0.0334261238124315,0.048677497658882,0.8566029957166651,0.0241425808718403,0.0367030032307659,0.305715498397203,0.1177135173746077,0.0112819549522427,0.0348521076339084,0.4879049644694694,0.0,O=C(Cc1ccc2c(c1)OCc1ccccc1C2=O)OCC(O)CO,1,3.556742921,O=C(Cc1ccc2c(c1)OCc1ccccc1C2=O)OCC(O)CO
13023,0.5743330249885934,0.7540582014228048,0.0453136443714246,0.2808214513039339,0.6016328448153762,0.117480397943598,0.0112180985570827,0.1182143313220305,0.3488886180363395,0.4478202553493854,0.0573039725219291,1.0,0.5797386966324661,0.3572328916480365,0.1624288461472099,0.9498464232811432,0.0118500928581839,0.3764388358197825,0.0411127673712756,0.1101266108561084,0.8570922575212565,0.0263606409059757,0.0771064266031627,0.2675542384493174,0.1498732836718226,0.0090689721554932,0.0348858608023883,0.4878635273211479,0.0601134015578915,CC[C@H](COC(=O)c1cc(OC)c(OC)c(OC)c1)N(C)CCN(C)[C@H](CC)COC(=O)c1cc(OC)c(OC)c(OC)c1,2,2.616818473,CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)N(C)CCN(C)C(CC)COC(=O)c1cc(OC)c(OC)c(OC)c1
9747,0.4420821924575893,0.9363712078836246,0.0177200657178487,0.0633676013484721,0.4868390393125716,0.0428315567234548,0.1356943400762416,0.0238452925279702,0.3252448059013583,0.384121604138855,0.0769038226553214,1.0,0.5555022670359133,0.3565896157898732,0.1724976229081997,0.8497747485298134,0.0112770790637369,0.3831408020363736,0.0229773172177223,0.0,0.8547318715711204,0.0088432731222457,0.0327103283533654,0.112620329204169,0.011514283189158,0.0060459814369954,0.1745277463530052,0.4880833793652428,0.0,C#CCOS(=O)OC(CC)COc1ccc(C(C)(C)CC)cc1,2,1.985450854,C#CCOS(=O)OC(CC)COc1ccc(C(C)(C)CC)cc1
12583,0.5756263413841183,0.7419492854530083,0.009829964963677,0.2891817176965915,0.4743575289527821,0.011719501361781,0.0109551253495063,0.0379501386072473,0.3524354134687106,0.3351705228925539,0.0666872473541497,1.0,0.5046486303188719,0.3572462273120367,0.147156795728848,0.9500429580963486,0.0,0.4769324480933486,0.0089186616619672,0.1169987955313203,0.8533485878461184,0.0115247779118753,0.0205225801549355,0.1570703387308974,0.0345428495674741,0.0069812980203296,0.0347571490835977,0.488221160960762,0.1269474400774568,CCCN=C(C(OC)c1ccccc1)N1CCCCCC1,1,3.719685269,CCCN=C(C(OC)c1ccccc1)N1CCCCCC1
9326,0.9956565359853772,0.9599193303638544,0.0319364991389378,0.2341720655310392,0.5530909097038074,0.0708025248292041,0.0660248648783692,0.0464582593845341,0.348837204176947,0.3943369991712104,0.1139665571959058,1.0,0.5863139192693078,0.3575771996495585,0.1875097291947774,0.95159284808598,0.0397937185273919,0.423241255792152,0.0289757727052315,0.127246873531657,0.9951928594707004,0.1070600479184813,0.0417265680927432,0.2586926361828094,0.1044780341832055,0.0742681075215429,0.2040017900879763,0.4132594607290862,0.0,CCC(=O)OC1(C(=O)CCl)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,2,2.192174236,CCC(=O)OC1(C(=O)CCl)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C
134,0.5741051356799647,0.7409416421532714,0.0195609572636037,0.2743224430615938,0.5268007122401952,0.0237243870493498,0.0114077358057131,0.0366814853103959,0.3488795516294573,0.3483229766523732,0.0569382194592989,1.0,0.5327995375797675,0.357020676153551,0.1948743310126654,0.948956142124356,0.0,0.5277883115471931,0.0177475260860975,0.1340304714548231,0.8558185051203325,0.0430589094845039,0.0259686769147819,0.3109799877131223,0.0642507884470742,0.0330685919023745,0.0348148714713999,0.4879711928001028,0.0951364104526999,O=C1CCc2cc(C(=O)CCN3CCC(Cc4ccccc4)CC3)ccc2N1,2,2.876794976,O=C1CCc2cc(C(=O)CCN3CCC(Cc4ccccc4)CC3)ccc2N1
5699,0.4422719485721857,0.936648487975001,0.0104119242265286,0.2404138055394037,0.3959294678755323,0.0235816948864559,0.0665543318281294,0.0215367006692372,0.349077914220557,0.4149252330585469,0.0522619315899314,1.0,0.6773267710175536,0.3608472738821134,0.2328078235757415,0.9671505487853208,0.0145274961539936,0.4176601831897976,0.0094466694204486,0.0,0.8565236444046691,0.0,0.0347010420666486,0.0193631205988878,,0.0,0.2040351292180195,0.4879543489700825,0.0,CCC(Cl)(CC)C(=O)OCC(Cl)(Cl)Cl,2,1.906171824,CCC(Cl)(CC)C(=O)OCC(Cl)(Cl)Cl
9124,0.4422702253456863,0.711098432711906,0.0104119242265286,0.3142835635339793,0.4179990307870833,0.0235816948864559,0.0098423710429986,0.0127756549743119,0.3490951341162277,0.4120991048257574,0.0599066018296624,1.0,0.4718317521035913,0.3583754937211065,0.1424842406038907,0.9555644913298504,0.0,0.418628890234713,0.0094466694204486,0.0265811120099755,0.8565200966011262,0.0,0.0123434967893648,0.0889099048118662,0.0086357123918685,0.0,0.0348392892321169,0.4879543085922296,0.0,CC=CC(=O)OCC=C(C)CCC=C(C)C,3,1.4719328980000002,CC=CC(=O)OCC=C(C)CCC=C(C)C
4772,0.996596374565892,0.9362604535359004,0.00365407074566,0.243213656565402,0.3527305773181481,0.0551689113462784,0.0663046671267245,0.0167549465970716,0.3524182460118726,0.5426129943066226,0.0244571610506932,1.0,0.8283932227563401,0.364026490638802,0.3935038660475699,0.9815738930890544,0.0163901991683995,0.6148003823965569,0.0033153140209407,0.0,0.996669155793254,0.0,0.0453616371601863,,,0.0,0.2040224782638231,0.4131277242075749,0.0,FC(F)(F)OC(Cl)C(F)(Cl)Cl,2,1.932299264,FC(F)(F)OC(Cl)C(F)(Cl)Cl
837,0.4545298854332651,0.9360297908417125,0.0146162829826401,0.2632058935020961,0.4446494882360234,0.048369475748953,0.0073068444794124,0.0172367164568522,0.352419594288004,0.328923385515504,0.1338322498730255,1.0,0.4928210976876827,0.3607884315158371,0.1117964503739081,0.9672835716823874,0.0057442031551818,0.5683866135910667,0.0132612560837628,0.0561790697707233,0.8680777850603951,0.0109890109890109,0.0264043987614417,,,0.0192381951286237,0.0356299131865498,0.4829451517782053,0.0,CC(C)(C)OOC1(OOC(C)(C)C)CCCCC1,3,1.4155541880000002,CC(C)(C)OOC1(OOC(C)(C)C)CCCCC1
10511,0.5760221323573529,0.9392888475648288,0.0244462479463172,0.2405973827205602,0.4985691793462927,0.0475686282528781,0.0114978224622848,0.0492975956232604,0.3526092951164946,0.3923356690953443,0.0539597144001994,1.0,0.5749385615320389,0.3568719785309668,0.1987464147587469,0.9481741285023354,0.0060587090966886,0.2209349567340387,0.0221799177457301,0.1064072200030008,0.9951916409227776,0.1024959385394399,0.0327134389497479,0.2595173812370613,0.1700616527906663,0.0453494905078877,0.0347834035573286,0.4876921762102312,0.0615284833728796,COc1ccc2c3c1O[C@H]1[C@@H](O)C=CC4C(C2)[N@@+](C)([O-])CC[C@@]341,2,2.295,COc1ccc2c3c1OC1C(O)C=CC4C(C2)[N+](C)([O-])CCC341
11709,0.6024067502028625,0.94178609790041,0.0871315742591895,0.032020652220646,0.5992970459235416,0.108905616330058,0.135999799595927,0.0445598829166336,0.3449565447483773,0.466139812173518,0.0217624737713825,1.0,0.741827291526717,0.3559419910997579,0.2990131437701925,0.8461006657044018,0.0504137625639198,0.531837811282855,0.0880839065390347,0.1234275941961911,0.8556618730606752,0.0551907965735468,0.0987540463350337,0.4363666817866541,0.2385395502170198,0.0258207297688168,0.1745704821690862,0.4878236837961874,0.0930959156312798,O=S(=O)(O)c1cc(O)c2c(N=Nc3ccc(Nc4ccccc4)c4c(S(=O)(=O)O)cccc34)cc(S(=O)(=O)O)cc2c1,3,1.924037944,O=S(=O)(O)c1cc(O)c2c(N=Nc3ccc(Nc4ccccc4)c4c(S(=O)(=O)O)cccc34)cc(S(=O)(=O)O)cc2c1
8143,0.5761957635362307,0.751991549565701,0.0176963122785486,0.2946212127273053,0.4842646038058942,0.0118621935246749,0.0660693767180813,0.0302437177272429,0.3491616289849008,0.3722761619002008,9.134120781371808e-05,1.0,0.6754237286278574,0.357265742657198,0.2815086401415077,0.950122393189504,0.0,0.5287607003197763,0.0160557461252491,0.0529704682847307,0.8556566041012432,0.039267779137946,0.0387563171236922,0.1970976517071405,0.0791327782912249,0.0231000381221688,0.2040105798082702,0.4880206835519045,0.1798945137989003,O=C(c1ccccc1)N1CCN=C1Nc1c(Cl)cccc1Cl,1,3.690867131,O=C(c1ccccc1)N1CCN=C1Nc1c(Cl)cccc1Cl
9957,0.4431702884486594,0.9378636512779503,0.0317860606900374,0.0307407538435657,0.4704245122933432,0.0801723007600195,0.1357305200048806,0.0276584207548563,0.3490804838215159,0.5697269246476154,0.0103079165089854,0.8317116454945106,0.6376150427849602,0.3574502677839635,0.2042218054064438,0.8698208923992626,0.0136897428919839,0.3751176730185706,0.0323629245164418,0.0622072743309023,0.8567659059406592,0.0103605389184842,0.0507236160725389,0.1079727623779402,0.0252452654658065,0.0060459814369954,0.1650821921433066,0.4878792180994492,0.0,COc1ccc(OC(=O)C=C(C)OP(=O)(OC)OC)cc1,1,3.495703667,COc1ccc(OC(=O)C=C(C)OP(=O)(OC)OC)cc1
2359,0.5736093737600216,0.9352114923232632,0.0188285595518517,0.1180200112846499,0.5286453406085307,0.0353011962482369,0.1356451543704465,0.0236403902440699,0.3491074723230181,0.4654034729047011,0.1432251806153876,1.0,0.5330790880650355,0.3572206536202621,0.1479141055779405,0.8494082905621888,0.006048062309157,0.3877931804580525,0.0261705069952048,0.0524282837148027,0.8566438379243323,0.0514704013165773,0.0326613939985671,0.1206588634678549,0.0456588129002588,0.029405360275171,0.1745017011078439,0.4879386052027784,0.0430568804111722,CCCCCCCCCCCCSCNC(=O)Oc1cccc2c1OC(C)(C)C2,1,3.528039002,CCCCCCCCCCCCSCNC(=O)Oc1cccc2c1OC(C)(C)C2
5322,0.5737778776469711,0.938219247826236,0.0230408361210633,0.240801845343499,0.5231977895950447,0.0237243870493498,0.009955896047701,0.0237123578408921,0.3488789545407781,0.3572272708766953,0.125109521667177,1.0,0.509738470199916,0.3585169917192998,0.146144648668262,0.9562687295353476,0.0,0.5494552219494678,0.0209047969684452,0.1002417077861514,0.8558196614787875,0.0858063227990809,0.0249831252716009,0.2445595799559034,0.094244677014991,0.076684194492293,0.0348149188460047,0.4879708781024915,0.0921939820665072,CC(C)(C)NC(=O)[C@H]1CCC2C3CCC4NC(=O)C=C[C@]4(C)C3CC[C@@]21C,1,2.95,CC(C)(C)NC(=O)C1CCC2C3CCC4NC(=O)C=CC4(C)C3CCC12C
12169,0.591027578203074,0.7293576214377471,0.0276925513173261,0.2987445613408815,0.4265332202523457,0.0,0.0660259073425431,0.0293104674365189,0.3417799820818649,0.33440630239552,0.0097486974477096,1.0,0.7322016463325621,0.3583546764367145,0.2425799819277475,0.9556088791498296,0.0,0.5082724894148427,0.0251252671467825,0.0843731242291121,0.8585717133691542,0.0270964880054891,0.045088183349277,0.0947334243077837,0.011514283189158,0.017819858428138,0.204001784764884,0.485876992499223,0.3943530082598123,O=NNC1=NCCN1Cc1ccc(Cl)nc1,2,1.981666419,O=NNC1=NCCN1Cc1ccc(Cl)nc1
8435,0.5769731946790608,0.7299425899225732,0.0264771670064728,0.3312300438701122,0.3723120682229067,0.0118621935246749,0.0109656324682743,0.0059087712177403,0.325254110596719,0.3585272959750893,0.0095658209163945,1.0,0.6217239213011533,0.3572124335795504,0.2468108381617589,0.949893005068753,0.0,0.5040918755370292,0.0240225570661446,0.0492196822288101,0.8556420817120521,0.0115556796277628,0.0173441818375286,0.1177017679324843,0.0190096627068851,0.0060459814369954,0.0348050455545801,0.4880211047306686,0.1805233853358942,N#CCC(=O)c1ccc(N)cc1,2,1.84991289,N#CCC(=O)c1ccc(N)cc1
1173,0.5815745363559353,0.7454020982365707,0.0170787228567469,0.266028748559112,0.4750221715157068,0.012180793724421,0.0660679160483592,0.0111470834149044,0.3473170522182961,0.4081334475125228,0.0374300409808614,1.0,0.6442098564588054,0.3569736256123457,0.2553820464146183,0.948612894983537,0.0059970441622643,0.510874392296867,0.0154954113611465,0.0935734261246696,0.9952008982160896,0.0231113592555256,0.0297342136063949,0.2563624339944291,0.0770862049367514,0.012091962873991,0.2040105788699827,0.4852883931859658,0.0599108692944216,CCC(C(c1ccc(Cl)cc1)c1ccc(Cl)cc1)[N+](=O)[O-],1,2.994948544,CCC(C(c1ccc(Cl)cc1)c1ccc(Cl)cc1)[N+](=O)[O-]
3305,0.4449706954159254,0.7658009477175024,0.0374354203369029,0.3152334900561578,0.4308087713980955,0.0218569998443633,0.0124274296275983,6.257541731269304e-05,0.3487362742376662,0.5148535116085919,9.134120781371808e-05,1.0,0.5267123638910838,0.3559281664491796,0.3969632510516706,0.9434713989670256,0.0223355037301757,0.4441648531876982,0.0339649072394532,0.0,0.8595909714881242,0.0823513691850368,0.0369316180474277,0.1109708116364688,0.1744014721480886,0.0264289216523224,0.0349491445969447,0.4875683795413374,0.0,O=c1oc(=O)c2cc3c(=O)oc(=O)c3cc12,2,1.986512971,O=c1oc(=O)c2cc3c(=O)oc(=O)c3cc12
8228,0.5751961835249964,0.7714824682420615,0.0032344266513588,0.299593871703456,0.4775702329903869,0.0,0.011718679355947,0.0304974022688995,0.3530538697355121,0.3346669362165108,0.0760700554077758,1.0,0.459700137611629,0.3566283650089253,0.1528310069960202,0.9470472580392476,0.0,0.4412623764782827,0.0029345737325119,0.1012389193833503,0.7172472865418141,0.050756067621066,0.0142346809385009,0.2368852201749013,0.0615483608011545,0.0259761506836867,0.0176129567132306,0.5353081318660262,0.1275911604433315,CN(C)CCCn1c2c(c3ccccc31)CCCCCC2,2,2.564699655,CN(C)CCCn1c2c(c3ccccc31)CCCCCC2
5284,0.5760721890515843,0.9352012652137928,0.0200676973020051,0.1133963353549835,0.3861608478980671,0.0238309007783555,0.135776043849537,0.0283840736353523,0.3490166131820186,0.4818183885195717,0.0265434907426185,1.0,0.7392339036357792,0.3622658603144696,0.2009156758472894,0.8479251525400974,0.006048062309157,0.5454355934671584,0.0363822488820243,0.0559991900119529,0.8568391635637844,0.0261477517557235,0.0382801585219591,0.0129087470659252,0.0048356959214902,0.1412399180149476,0.1745148523996633,0.4876759225598583,0.1851157345863017,CNC(=O)O/N=C1\CSC(C)(C)S1,0,5.042,CNC(=O)ON=C1CSC(C)(C)S1
8732,0.5771565000321981,0.5120655915046325,0.0235990419446148,0.3198339222680658,0.312211514660581,0.0,0.0053167798039889,0.0132945681030514,0.3250770614240548,0.3031285679136812,0.0190403006249754,1.0,0.5686047385017109,0.362244153574661,0.173905171045321,0.9755027589050486,0.0,0.5010084696825828,0.0214112533898457,0.1134425086813027,0.7232455520804165,0.0,0.0178570405962267,,,0.0,0.0177945770354941,0.5348319087285449,0.3734729236573332,N#CCCNCCC#N,2,1.65910239,N#CCCNCCC#N
10996,0.5769653143358779,0.5012734680289649,0.0094182386824758,0.2933597444302863,0.1572283478293697,0.0,0.0660242594014733,0.0060065829364983,0.3252070566024866,0.3282200967845102,9.134120781371808e-05,1.0,0.7475267506214778,0.3632780153151656,0.3071292033759293,0.9807415076144682,0.0,0.5076496804698771,0.0085451051525655,0.0,0.7230241544287785,0.0,0.0110001057902603,,,0.0,0.2040017789472153,0.5348788734964431,0.2588207073773828,N#CCCl,1,2.6084225030000003,N#CCCl
12856,0.5798353701936294,0.7042760176328832,0.011651061976682,0.2863937095210815,0.2677615743295912,0.0,0.0063933879064135,0.006170181927118,0.3418099960908245,0.2644623490163376,0.048388711874624,1.0,0.5497830463647148,0.3614642449973713,0.1057015437733154,0.970746313462791,0.0,0.5823335586666067,0.0105709308381674,0.0,0.8585603619192117,0.0,0.0116971184136157,0.0182557251738753,,0.0,0.0348997474492403,0.4858984869883146,0.1635028860497859,CCCC(C)N=O,2,1.950731684,CCCC(C)N=O
11039,0.5742290811958684,0.7082010981726474,0.0160494071537441,0.3328559225655503,0.2680811909648863,0.0244962839219488,0.0037302996354837,0.0370769831250149,0.3473139594224906,0.4121523451972312,9.134120781371808e-05,1.0,0.6203426294831259,0.3638047162603255,0.1193062321414398,0.9815025844580676,0.0059250464290919,0.544234102002284,0.014561520087642,0.0,0.8556537424503081,0.0,0.0176589749906355,0.0129087470659252,,0.0,0.0348385327921372,0.4879530039279257,0.1752109396367638,CN(C)CC(=O)O,2,1.3209408809999998,CN(C)CC(=O)O
2740,0.4422897643513983,0.739934450043539,0.0184207921772006,0.2962882956402379,0.3863653007751711,0.0362157852837298,0.0660689450143866,0.0179377671254238,0.3473206411414286,0.4583157002127566,9.134120781371808e-05,1.0,0.7064734580342162,0.357457564086008,0.3095857022904908,0.9507420140666522,0.0124829422817768,0.3956393189568474,0.0167130619062157,0.0219728006738215,0.8556746623250928,0.0161929921688284,0.0296008831608226,0.0983119744199648,0.0316580526978606,0.0052359735152472,0.2040105730521904,0.4879370516238409,0.0,O=C(O)COc1ccc(Cl)cc1Cl,1,2.697085937,O=C(O)COc1ccc(Cl)cc1Cl
4405,0.5784655886249983,0.9414211889947016,0.125101446980344,0.0320192726506622,0.6410034206576828,0.1381563816011804,0.1359584879971509,0.1447174174356497,0.3449566427629496,0.4612885224799465,0.0145387629168595,1.0,0.7425188569506683,0.3568426020085286,0.2170885844977346,0.8461013239669098,0.0298045866342459,0.4086157417980814,0.1195237154505126,0.164288744619897,0.8554819207593365,0.0467260642932366,0.1533339019359368,0.3802456897671222,0.1604168837273496,0.015338868204671,0.1745611060720726,0.4878236837962102,0.2431269578344687,COc1nc(Nc2ccc(C=Cc3ccc(Nc4nc(OC)nc(N(CCO)CCO)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)nc(N(CCO)CCO)n1,3,1.900228638,COc1nc(Nc2ccc(C=Cc3ccc(Nc4nc(OC)nc(N(CCO)CCO)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)nc(N(CCO)CCO)n1
6070,0.6024034226809005,0.941391452981921,0.0644985055127773,0.0320216528847295,0.5380852389921869,0.0885346090475776,0.1359581020203039,0.0386353391076374,0.3449565805406593,0.4578929375384469,0.0247553382180313,1.0,0.7372221126410158,0.3559509315750742,0.2707073629031978,0.8461016671182714,0.0200862138970232,0.3784862817823337,0.0645390707781828,0.0501023048547095,0.8554001853951619,0.0401515923155043,0.0738906222226545,0.2374106763522479,0.144881936593078,0.0143049456707405,0.1745610814809287,0.4878236837962117,0.0860974269937418,COc1cc(S(=O)(=O)O)c(C)cc1N=Nc1c(O)ccc2cc(S(=O)(=O)O)ccc12,3,1.65558595,COc1cc(S(=O)(=O)O)c(C)cc1N=Nc1c(O)ccc2cc(S(=O)(=O)O)ccc12
1356,0.4406923496701793,0.7129776885447112,0.00730814149132,0.2980022936056899,0.435424320782853,0.023439002723562,0.0660677477690346,0.0069294591738843,0.3544952101038979,0.4533297992873812,9.134120781371808e-05,1.0,0.62142798583668,0.3574602688074625,0.2913338654155383,0.9509030797960076,0.0,0.410021640417452,0.0066306280418814,0.0439456013476431,0.8541105913701226,0.0250125535704988,0.0252197322764756,0.1493621720935238,0.0170601060039653,0.012091962873991,0.2040105757613112,0.488201048924904,0.0,Clc1ccc(OCOc2ccc(Cl)cc2)cc1,3,1.666529277,Clc1ccc(OCOc2ccc(Cl)cc2)cc1
5969,0.4394278431847567,0.7451922637607656,0.008008867950672,0.2825232591604639,0.3572963385119124,0.0126340903972739,0.0110204612243993,0.0052246875684245,0.3525895032580013,0.3308482411249546,0.038731355634728,1.0,0.460981492267459,0.3571881580780271,0.1594635129772204,0.9497148300966266,0.0,0.6140521934563257,0.0072663924857671,0.0,0.7122060574073618,0.0115556796277628,0.0058579620323836,0.0927653101892381,0.0345428495674741,0.0060459814369954,0.0347353901892809,0.4883122256980325,0.0,CCC(C)c1ccccc1O,2,2.389270174,CCC(C)c1ccccc1O
8264,0.5751314915805408,0.7148673976223818,0.0154041053860923,0.3639322020077729,0.2987700250050758,0.0,0.0094646740392849,0.0051008047451051,0.3545202965712822,0.3177751316648814,0.0103079165089854,1.0,0.5477532620785761,0.3585084421718343,0.1837366804905151,0.9564854511598312,0.0,0.5431224757325251,0.013976042096945,0.0249095518360074,0.7166762902188889,0.0146520146520146,0.0123248413609347,0.042623743686067,0.0072535438822354,0.0046831970833925,0.0176038136576139,0.5353845414361317,0.2899903164727364,Cc1cccc(N)n1,1,3.034002429,Cc1cccc(N)n1
3260,0.4422710402188232,0.7074187400257167,0.0104119242265286,0.2785775292116705,0.3938450827175018,0.0235816948864559,0.009286757286313,0.0127756549743119,0.3468281024248693,0.3914701003115051,0.0686389859456524,1.0,0.4653488765389402,0.358756569945608,0.1188102230335739,0.9574323335699654,0.0,0.4099268600786238,0.0094466694204486,0.0302896683678868,0.8565174042243618,0.0,0.0120498148273666,0.0721086000346143,0.0086357123918685,0.0,0.0348392953392697,0.4879543197447193,0.0,C=C(C)CCCC(C)CCOC(C)=O,3,1.422274591,C=C(C)CCCC(C)CCOC(C)=O
2899,0.4415809778603545,0.9375469192652072,0.0135157069617371,0.2466222265231005,0.4624859087840269,0.0237243870493498,0.0662879518589042,0.0161354898656306,0.3489257308617252,0.4152930503910408,0.0254345408062816,1.0,0.6029777838793434,0.3556198851146711,0.3439835466071673,0.9420602590221242,0.0157819560916558,0.5317272859592689,0.0122627107990158,0.0722409202016254,0.8558306542753006,0.0659562221276487,0.0233310161297774,0.2356373794259498,0.1948272496233934,0.0349794863761649,0.2040149875251498,0.4879716201280826,0.0,O=C1c2ccc3c4c(ccc(c24)C(=O)C1(Cl)Cl)CC3,3,1.464048008,O=C1c2ccc3c4c(ccc(c24)C(=O)C1(Cl)Cl)CC3
12958,0.5787915197529163,0.9414230660719912,0.1022427205605811,0.0320192726506615,0.649050711230578,0.0641810172885227,0.1359586026387124,0.0697474076352788,0.3449566427629493,0.4602639432330733,0.034971913519203,1.0,0.7090691237656856,0.3568426020069348,0.2455434437515746,0.8461013239669074,0.0298045866342459,0.5632548156468504,0.0987841453996874,0.1567871725080558,0.8553517406170931,0.0609673998563579,0.130310818354645,0.4771868855248343,0.1972724565194569,0.0293014642453304,0.1745611068333648,0.4878236837962093,0.2764561612843331,CCNc1nc(Nc2ccccc2)nc(Nc2ccc(/C=C/c3ccc(Nc4nc(NCC)nc(Nc5ccccc5)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)n1,2,2.202431643,CCNc1nc(Nc2ccccc2)nc(Nc2ccc(C=Cc3ccc(Nc4nc(NCC)nc(Nc5ccccc5)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)n1
2404,0.5746749703272795,0.935196392361298,0.0,0.259488449381955,0.4821985552020462,0.011091493833384,0.0089568923162446,0.0320751692839764,0.3524253187603863,0.3591106588720602,0.1531672077302894,1.0,0.3913591636604492,0.3591371995591212,0.0913497706857344,0.9592940044091686,0.0,0.5183043271974537,0.0,0.0,0.5709095327426108,0.0,0.0071613663248148,,,0.0,0.0175632223924552,0.535433140387011,0.0586084449769023,CCCCCCCC/C=C\CCCCCCCC[N+](C)(C)CC,2,2.812401255,CCCCCCCCC=CCCCCCCCC[N+](C)(C)CC
4523,0.4415805440368512,0.938911949002208,0.0135157069617371,0.2185134365745972,0.4950714787388925,0.0237243870493498,0.2092162355613918,0.011754967018168,0.3489242335986802,0.3981184774416228,0.0064721600122705,1.0,0.5731300292114222,0.3558980695246443,0.353441146122708,0.943429736451607,0.0042921966811257,0.5346138308807926,0.0122627107990158,0.0682445590492527,0.8558318462277651,0.0933852745670157,0.023724144750745,0.2951908681905107,0.1383376927630595,0.0466846726668573,0.5909052775952768,0.4879716171930641,0.0,O=C1c2ccc(Br)cc2C(=O)C1(Br)c1ccc2ccccc2c1,2,2.156443139,O=C1c2ccc(Br)cc2C(=O)C1(Br)c1ccc2ccccc2c1
9981,0.9956563542644464,0.7452693061772258,0.0250717551812189,0.2869276082169997,0.4769620921946238,0.0462871363402548,0.0112507217503968,0.0162971983125401,0.347309044370877,0.4083103344292463,0.0190403006249754,1.0,0.6458172670426007,0.3571356527343634,0.2672868577833256,0.9495147465187752,0.0117990747112911,0.3974898896558523,0.0227474362888597,0.024338748829441,0.9951927376284284,0.0491954466717532,0.0309887250142247,0.2212781064145856,0.1191904393829818,0.0195013168733187,0.0608287811339382,0.4132595548400705,0.0622377649286402,CC(C(=O)O)c1ccc2oc(-c3ccc(F)cc3)nc2c1,2,2.7384244680000003,CC(C(=O)O)c1ccc2oc(-c3ccc(F)cc3)nc2c1
6616,0.5736066741494172,0.7154314893332534,0.0115204180605316,0.2289927079785106,0.3985792117928707,0.0118621935246749,0.2091795187600679,0.0126500513786984,0.3491295864905433,0.3571894487943964,0.0103079165089854,1.0,0.6165700211436602,0.3570768024093362,0.2316263500766238,0.948928643822504,0.0,0.5559526690664852,0.0104523984842226,0.0747798928556359,0.8556433362131028,0.0125062767852494,0.0180240110468038,0.1157163352470655,0.0140064392381388,0.0060459814369954,0.5908965424325433,0.4880208407606352,0.0856725265002233,CCNC(=O)C=Cc1cccc(Br)c1,2,1.757961381,CCNC(=O)C=Cc1cccc(Br)c1
728,0.1201986375917991,0.4998472771394976,0.0,0.3100201432449357,0.2013510263114029,0.0,0.0063749439815619,6.257541731269304e-05,0.3524658694710767,0.1665941584102638,0.0489479309358998,1.0,0.3405753176404175,0.3615027775625309,0.0668960655140697,0.9708640599267871,0.0,0.7434260644103016,0.0,0.0,0.3051417100950056,0.0,0.0,,,0.0,0.0015766959725757,0.7926274337787176,0.0,CCCCC,2,1.611990042,CCCCC
4506,0.5751636005451541,0.7660721791510383,0.0247273303113679,0.3080886021898262,0.5370249808697216,0.0371303743192227,0.0119693745989244,0.0210378938471791,0.3473568590430875,0.4359719860104261,0.0190403006249754,1.0,0.5400051520900787,0.3567115050326175,0.2649767962735137,0.9474307604716706,0.0059250464290919,0.4648272439507729,0.0224349419011871,0.0741292340648176,0.855660522482981,0.0758803507288191,0.0250057657682525,0.4864310405183149,0.2006131565178494,0.0405694561497755,0.0348402216323717,0.4879407351619772,0.0502813613885247,O=C(O)c1cc(-n2c(-c3ccccc3)cc3c2CCc2ccccc2-3)ccc1O,1,2.928203473,O=C(O)c1cc(-n2c(-c3ccccc3)cc3c2CCc2ccccc2-3)ccc1O
8767,0.4422701206193371,0.7069577347932752,0.0104119242265286,0.3109224470818207,0.2911396765264202,0.0235816948864559,0.0059172761761631,0.0127756549743119,0.347337652507924,0.3913615484356392,0.0394734512273189,1.0,0.5048191033865701,0.361909407601816,0.1143505040082547,0.9728189079825708,0.0,0.4099141339000015,0.0094466694204486,0.0302896683678868,0.8565168028807728,0.0,0.0119888870315149,0.0134256379738498,,0.0,0.0348392660682526,0.4879544066178756,0.0,CCCCOC(C)=O,3,1.065013176,CCCCOC(C)=O
9885,0.4397522308544241,0.9377192967832728,0.024026603852016,0.2435464381587621,0.5385389681261922,0.0379022711918217,0.0111032688597708,0.0340601367934844,0.3490789773247038,0.3064095831742936,0.1532487566965082,1.0,0.4536523464550955,0.3573486273692766,0.1347243989763238,0.9505368202225858,0.0121174181933772,0.5965126380641004,0.0217991774573013,0.0280895348853616,0.7116294836743876,0.0725310766802162,0.0174414720152077,0.3430939664079094,0.1409484210288091,0.0706804762077835,0.0347539287584518,0.4882608138542268,0.0,C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CCC(O)C(C)C)CC(O)CC1O,0,5.1040258000000005,C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CCC(O)C(C)C)CC(O)CC1O
211,0.5740450858859931,0.725893653725852,0.0116946099487321,0.2746550637256881,0.4561676663109086,0.0235816948864559,0.0072635525921613,0.036560109782323,0.3491386013762613,0.389894586185204,0.1229749065443591,1.0,0.4968191009155901,0.3607741001468607,0.1226919919239623,0.9673093721222522,0.0,0.4119157151126411,0.0106104416228156,0.0545211208581261,0.856547327417714,0.0145902112202397,0.0199693858828946,0.1391488952577442,0.0140064392381388,0.0353451091397897,0.0348393197033702,0.4879542019618885,0.0733669666407771,CCCCC(=O)OC1CCC(N2CCCCC2)CC1,2,2.248205569,CCCCC(=O)OC1CCC(N2CCCCC2)CC1
11940,0.5740528860364795,0.7272686296374735,0.0080405392030721,0.1184841027399254,0.4222908759777792,0.0118621935246749,0.1356451885410816,0.0235440542921725,0.3491291755520181,0.3620764216726346,0.0290133267232692,1.0,0.645173943674062,0.3572739748092219,0.2056354795023415,0.8493842459086357,0.0,0.5082050281759765,0.0163826080709757,0.1044035766585389,0.8556497813015693,0.0125062767852494,0.025298187227213,0.1065628360158975,0.011514283189158,0.0060459814369954,0.2040017868082024,0.4880208412718489,0.0820026463587571,CCN(CC)C(=O)SCc1ccc(Cl)cc1,2,2.297315975,CCN(CC)C(=O)SCc1ccc(Cl)cc1
6321,0.5732466443456474,0.7060793893070243,0.0103010748431283,0.2699138774149127,0.1611874666934929,0.0,0.1358646899776718,0.0051053775652551,0.3456152977630563,0.2651827709378525,0.0103079165089854,1.0,0.6459937053042618,0.3636543239136288,0.1677883385806634,0.845252701202443,0.0,0.6592446297990464,0.0208724699628239,0.0,0.572458039269801,0.0,0.0107786748347025,,,0.0,0.1745121519357359,0.5357766324829616,0.2536106741608438,CC(N)=S,1,2.397281575,CC(N)=S
8425,0.5765180956370208,0.767650073510242,0.025127179872919,0.2809530904839309,0.4679162542749899,0.0118621935246749,0.0095376391309048,0.0216284872176407,0.3489020754671048,0.4465689008454936,0.057121095990614,1.0,0.6098498837153592,0.358470187193022,0.2078856590934928,0.956395990989932,0.0,0.4698188241220478,0.0227977227420484,0.0784508231273047,0.8558592328144364,0.0328221955932024,0.0328292436096453,0.1680436121837401,0.0827443628877408,0.0235327017382826,0.0348151358206508,0.4879704980339774,0.1971482883194035,Cc1cccc2ncc(C(=O)NC3CCCC3)c(=O)n12,1,3.0355418,Cc1cccc2ncc(C(=O)NC3CCCC3)c(=O)n12
2391,0.5880196413072845,0.9366246452309148,0.0857736693125358,0.253701701684428,0.6689289448661948,0.1448631411349195,0.0121508691807117,0.1247163740173271,0.3470969543881754,0.4476795119526783,0.1732042372037947,1.0,0.5875241224353096,0.3564100948119048,0.1767300554412206,0.9458544970543856,0.0881676585156167,0.4122055880678381,0.0778218781990265,0.4120420672432888,0.8569571769724225,0.0966597422608393,0.101930891411604,0.5054656201249609,0.6587991117645866,0.0473757501673696,0.0348939133936628,0.48788692401033,0.0851218897030065,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)/C(=C/NN2CCN(C3CCCC3)CC2)C(=C4O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,2,2.340961886,COC1C=COC2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(=CNN2CCN(C3CCCC3)CC2)C(=C4O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C
2400,0.5751891936660234,0.937861743112223,0.0316316633345869,0.0307403279143583,0.4743525307355014,0.0557996044339642,0.1357305226316149,0.0180369844099845,0.349032698515858,0.5271769947789309,0.030456396236323,0.830556139375352,0.7467253689482197,0.3573869876721175,0.2270941807550863,0.8698217646464507,0.0134780814926902,0.4257765874821713,0.0322228408254161,0.0219728006738215,0.8581289965572086,0.0484042062587787,0.0589936428347004,0.1025113017299965,0.0406773778846502,0.0165119767599663,0.2040017885255589,0.4877326317897105,0.0667173956997775,CCOP(=O)(OCC)OCn1c(=O)oc2ccc(Cl)cc21,0,3.981857422,CCOP(=O)(OCC)OCn1c(=O)oc2ccc(Cl)cc21
8171,0.5749339706703258,0.7138455786232256,0.0048932084958134,0.1172512185476904,0.3004116429590775,0.0,0.1357499704897952,0.0164090347510861,0.3526844337875174,0.2936464409829802,0.0267263672739336,1.0,0.6268826664308753,0.3616946040765268,0.1999000270796468,0.8482200308637345,0.0,0.5193159731347433,0.027463587220057,0.0501545715063587,0.7166259787842653,0.0146520146520146,0.0188982139992421,0.0329918196889288,0.0072535438822354,0.0498554645885789,0.1745136080750567,0.535370879427371,0.1543276099181338,CCC1=NC(S)SC1,0,3.624040344,CCC1=NC(S)SC1
4184,0.4422710861342782,0.707831172825892,0.0104119242265286,0.305278156464389,0.4743248331261959,0.0235816948864559,0.0098304888544298,0.0127756549743119,0.3491239337466695,0.3897888153998564,0.0963203294788042,1.0,0.4497614344806672,0.3585126532176247,0.1371214646665079,0.9562393289559163,0.0,0.4098405123465301,0.0094466694204486,0.0280895348853616,0.8565184880910595,0.0,0.0121549777007665,0.0346784363913144,,0.0,0.0348393185486916,0.487954224550859,0.0,CCC=CCC=CCC=CCC=CCCCCC(=O)OCC,3,1.483506785,CCC=CCC=CCC=CCC=CCCCCC(=O)OCC
4793,0.5815794765050926,0.7295845688355321,0.0273797976998752,0.3487725840080821,0.339655642293069,0.012180793724421,0.0106895981437808,0.0050394769050991,0.3473602658162273,0.4229238134912787,9.134120781371808e-05,1.0,0.7058237977752084,0.3574229740692219,0.2378284734899595,0.9510029454170198,0.0048868076169572,0.524420965315596,0.0248415078752177,0.0779586980233016,0.9952007262051874,0.0115556796277628,0.0238312395945881,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.0349585925088563,0.4852884327318115,0.2353673995803948,Nc1ccc([N+](=O)[O-])cc1,2,2.265214172,Nc1ccc([N+](=O)[O-])cc1
9198,0.5911626606126721,0.7273989979330256,0.0244541657594172,0.2791886810900091,0.4113608313495449,0.0118621935246749,0.0660244342944468,0.0298903839642045,0.3418333344447955,0.4084998389605884,0.0563790003980231,1.0,0.6825214149537069,0.3607890565562889,0.1638520722330751,0.9674214920340416,0.0059863973747327,0.5792146393437774,0.022187101524757,0.0521551727025066,0.8586166211467973,0.0063445084526332,0.0372901423962711,0.0671923186465598,0.0072535438822354,0.0222143542724669,0.2040017833360921,0.4858763744332284,0.2510850941109032,O=NN(CCCl)C(=O)NC1CCCCC1,1,3.523558814,O=NN(CCCl)C(=O)NC1CCCCC1
2133,0.5815819958601296,0.9389860488015844,0.0293236208159306,0.0205624884019077,0.4685895786365016,0.0462847556623746,0.14290846961956,0.03635031973036,0.3473421670225208,0.4344141578704945,0.0098403691026644,0.8836737899084246,0.787583050492762,0.3572407808981975,0.2432407454175054,0.8270244236909493,0.0114799567110164,0.438709168735422,0.0416551426878108,0.134679952363953,0.9952015130255436,0.031896209278509,0.0595426686118541,0.1026657788691471,0.0239506741958061,0.0237741171755486,0.1748346423990109,0.4852853675549908,0.1325475907435589,O=[N+]([O-])c1ccc2c(c1)COP(=S)(N1CCOCC1)O2,1,3.102124856,O=[N+]([O-])c1ccc2c(c1)COP(=S)(N1CCOCC1)O2
10262,0.5747259558778068,0.9379483563964124,0.0153684752271422,0.2582083736174418,0.5633341910578382,0.0118621935246749,0.0660277319016485,0.0608526346458734,0.3491642244051925,0.359568431244526,0.0931584811097951,1.0,0.5611281266331507,0.357167982564497,0.1916562362322293,0.9495966122301576,0.0,0.491038808125557,0.0139437150913237,0.1862615452937185,0.8556482673320525,0.0933770827767309,0.0413059874155156,0.3669520240104788,0.0640390386292677,0.060235832434462,0.2040017915012562,0.4880205431439328,0.1629935672133197,O=C1NC2CCCCN2C12CCN(CCCN1c3ccccc3CCc3ccc(Cl)cc31)CC2,2,1.989138804,O=C1NC2CCCCN2C12CCN(CCCN1c3ccccc3CCc3ccc(Cl)cc31)CC2
11669,0.5737462837189444,0.7667537922211801,0.0285793463845285,0.3162078524175614,0.4604524444168451,0.0237243870493498,0.0118516531661662,0.0188793531941014,0.3489041792483098,0.3903285844944992,9.134120781371808e-05,1.0,0.602841398643087,0.3565855068498628,0.2603187016890737,0.946758998399175,0.0,0.5314638574020302,0.0259298503978017,0.1292712173954351,0.8558247590116057,0.0373128247178001,0.0242247414359523,0.2045019555299301,0.2098470717991079,0.0139813320730521,0.0348147788867588,0.4879715014724243,0.1213945025160096,CNc1ccc(N)c2c1C(=O)c1ccccc1C2=O,3,1.526809508,CNc1ccc(N)c2c1C(=O)c1ccccc1C2=O
12463,0.4437643614345836,0.937867419142611,0.0296799224054316,0.0307394912637477,0.5118608387097202,0.0557996044339642,0.1357306056902723,0.0253081867370363,0.3489885323994642,0.5705408500209946,0.0292568759261472,0.8227549089681283,0.7164111339225429,0.3565310734326207,0.2501162294626556,0.8698209531517148,0.0133485723954359,0.4081665817517429,0.0304520392952712,0.1015494783141939,0.8581007106487737,0.0295157405124193,0.063535727806131,0.1353837621536656,0.1035216651109652,0.0080127677993056,0.2040193804073669,0.4877339309452434,0.0,Cc1c(Cl)c(=O)oc2cc(OP(=O)(OCCCCl)OCCCCl)ccc12,1,3.322755094,Cc1c(Cl)c(=O)oc2cc(OP(=O)(OCCCCl)OCCCCl)ccc12
12797,0.3450753794781827,0.733635166543734,0.0,0.2966760258910748,0.4266220815431711,0.0,0.0661498572550581,6.257541731269304e-05,0.3544712235786086,0.3381060829011301,9.134120781371808e-05,1.0,0.5593394369276623,0.3566978416901421,0.390874275736169,0.9471557974727026,0.0,0.5998791889627999,0.0,0.0878912026952862,0.5899062951615021,0.0308336656798019,0.023435368718752,0.1997645720074075,0.080100488279073,0.0104719470304945,0.2040281530695029,0.784872962213645,0.0,Clc1cc(Cl)cc(-c2cc(Cl)cc(Cl)c2)c1,3,1.4239782680000002,Clc1cc(Cl)cc(-c2cc(Cl)cc(Cl)c2)c1
11773,0.996524367587634,0.9361542908009592,0.0415566420554642,0.2753920863537196,0.5365980828223706,0.1036507423474871,0.0660275205051272,0.0304656360190976,0.3471760450724048,0.4769307583460286,0.0194215811479027,1.0,0.777178210145449,0.3572275523611445,0.2810036372395741,0.9498542025643304,0.0461149225286113,0.412817542697544,0.0377040642229844,0.0530777646239325,0.9966699387914344,0.0243388604494718,0.0724666312187456,0.2241130604200356,0.1074300196655426,0.0104719470304945,0.20400179083016,0.413187814112387,0.0422495476800912,CCOC(=O)COC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-],2,2.480772909,CCOC(=O)COC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
12649,0.4407464441724638,0.7453151161055549,0.0153170094419921,0.2835186221612201,0.4031347802631688,0.0360730931208359,0.011178271939688,0.0247526921573888,0.3545151412684452,0.3473650289708275,0.0285963292997751,1.0,0.5357348881478681,0.3570318552614989,0.1834415996734432,0.9489869650369616,0.0060587090966886,0.517396688934987,0.0138970205276485,0.024338748829441,0.8539814963926634,0.0231113592555256,0.0193263305331534,0.1201088472926596,0.0391923478606474,0.012091962873991,0.0347873590675718,0.4881641465635066,0.0,Cc1ccccc1C1OCC(O)CO1,2,1.756837393,Cc1ccccc1C1OCC(O)CO1
11465,0.4422693487116131,0.9361388983789454,0.0104119242265286,0.218962812098936,0.3162752289574645,0.0235816948864559,0.209179466484584,0.017146983195632,0.3490451971046647,0.4079083637748791,0.0371218859157858,1.0,0.6015734704560353,0.3612483174806914,0.1639638165727439,0.9681155932634554,0.0042921966811257,0.4112447867401756,0.0094466694204486,0.0,0.8565229506435084,0.0,0.017543377937043,0.0064543735329626,,0.0,0.5908965417938848,0.4879544164437394,0.0,CCOC(=O)C(C)(C)Br,2,1.850668724,CCOC(=O)C(C)(C)Br
625,0.4447717382508516,0.9385212082257572,0.1799996041093449,0.2384804731994331,0.7246192913689082,0.3554135530950291,0.0101650446699366,0.3074532356133298,0.3524456212655334,0.4202079991605492,0.3788597103717127,1.0,0.5625194719796017,0.3588603435472453,0.1536224424591136,0.957929594288932,0.2030422321016468,0.5087210920752748,0.1633124405093298,0.0798683376910345,0.8558795689588238,0.2461248507444463,0.1824581313971544,0.0,0.0,0.1425146333872496,0.0350204168726236,0.4880995109230541,0.0,CC1CCC2(OC1)OC1C(O)C3C4CCC5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7O)C(O)C6O)C(O)CC5(C)C4CCC3(C)C1C2C,0,4.390696003,CC1CCC2(OC1)OC1C(O)C3C4CCC5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7O)C(O)C6O)C(O)CC5(C)C4CCC3(C)C1C2C
10263,0.4410800458910207,0.7420688355639948,0.0262792216789722,0.2584378137464269,0.5666902531965647,0.071231597206179,0.0114012575010644,0.0496224110037326,0.3526651189675241,0.3837151598670794,0.084864209891107,1.0,0.5202729026200987,0.3572745836566935,0.1942046470216755,0.9501787837200596,0.0304782262979326,0.5003547528895091,0.0238429625904707,0.0289035036829259,0.854303198227844,0.0544289734714327,0.0399344727594111,0.3830717124251583,0.1178852604159002,0.0391207691614196,0.0348091026821891,0.4881266321392712,0.0,CCOC1O[C@H](C(COCc2ccccc2)OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O,3,1.378929087,CCOC1OC(C(COCc2ccccc2)OCc2ccccc2)C(OCc2ccccc2)C1O
797,0.4413916151363919,0.7051385103025637,0.0067578534808685,0.28073886004185,0.2688426195880703,0.0118621935246749,0.0070633786669611,0.0064171610508044,0.3418378619510554,0.3164283770095462,0.0394734512273189,1.0,0.4549299252087643,0.360862109254648,0.1050752565993125,0.967611266176358,0.0,0.5333952734687594,0.0061313553995079,0.0258894014028364,0.8546099164778597,0.0,0.0056454025516073,0.0387262411977756,,0.0,0.0348049425145619,0.4880212862723686,0.0,CCC(C=O)CC,2,1.40081558,CCC(C=O)CC
950,0.4394261499278447,0.935195065147078,0.008008867950672,0.2620382265768459,0.3853381669504686,0.0126340903972739,0.0109585866437638,0.0108867060429725,0.3525318563434061,0.2841477133987706,0.0572127676455688,1.0,0.4462732763673919,0.3572457512927651,0.146942076816132,0.9500426921052542,0.0055595223406923,0.6010583564151899,0.0072663924857671,0.0,0.7121592612034259,0.0063445084526332,0.0056652709420334,0.0583700646296709,,0.0069812980203296,0.0347353732579361,0.4883122552137191,0.0,CCC(C)(O)CCc1ccccc1,2,1.781268429,CCC(C)(O)CCc1ccccc1
9014,0.4436062233558444,0.7617228489556666,0.0223717809141115,0.3163585260221858,0.4688243957984502,0.0345101948086376,0.0128217244317188,0.0127756549743119,0.3488786057774864,0.4921657543366528,0.0103079165089854,1.0,0.5477532620785761,0.3556104711034811,0.2673230018255416,0.9419837964970134,0.0115089223616359,0.4070829426023298,0.0202977676406673,0.0235634225427433,0.8581050125395867,0.0372010745781501,0.0250335114169892,0.2328447579323796,0.1310022517073601,0.0137868333695127,0.0348907822134589,0.4877407956064552,0.0,CCOC(=O)c1cc2c(ccc3ccccc32)oc1=O,2,2.229911785,CCOC(=O)c1cc2c(ccc3ccccc32)oc1=O
231,0.9965231348546506,0.9361506153065136,0.0120707060709831,0.2702306663386333,0.4462633060219373,0.0560260602119351,0.1358644936526319,0.0247586659723081,0.3490965259440577,0.4653770846555846,0.0182119381489909,1.0,0.7874099176931165,0.3572616488861863,0.2560780050570904,0.845325373076497,0.0116527067245972,0.3844962913227412,0.0224780445753488,0.0,0.9966171983662756,0.0213495499074952,0.0427326343258603,0.1120168576115407,0.024323623532864,0.0235658902827702,0.1745121591267599,0.4131884665971137,0.0690326814329597,FC(F)(F)c1cccc(OCC2CNC(=S)O2)c1,2,2.7235668960000003,FC(F)(F)c1cccc(OCC2CNC(=S)O2)c1
8491,0.5747126290864573,0.7107023486984454,0.013111898493636,0.3164372651109762,0.3198848875664945,0.0126340903972739,0.0098172597452579,0.016941715036893,0.3527105894430303,0.3063498928739957,0.0095658209163945,1.0,0.581879454895872,0.3582198709477324,0.1846760655607588,0.95497034985664,0.0,0.5360488352549467,0.011896338068641,0.0831228743199913,0.7136368631928279,0.0063445084526332,0.0123218503187463,0.054767175521626,,0.0054076901935295,0.0347353042779444,0.4883122453092796,0.1384127814796906,OCCc1ccncc1,2,1.546384004,OCCc1ccncc1
2958,0.4427875205813056,0.9365479772708452,0.0441497258457214,0.2653800452019852,0.5922540767567841,0.0958705732910218,0.0119042067549588,0.0625281513962394,0.3488704716255652,0.3978635131691463,0.1357024394983094,1.0,0.5125223862376406,0.3567747282174038,0.1581510609882773,0.9476982927923412,0.0,0.4125187459939892,0.0400567518543129,0.0561790697707233,0.8568972345493313,0.0313270503656805,0.0499666690225856,0.2546145095467875,0.0858573243592547,0.0090689721554932,0.0348724879695482,0.4878635257552975,0.0,Cc1cc(CCC(=O)OCCOCCOCCOC(=O)CCc2cc(C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O,3,1.923366901,Cc1cc(CCC(=O)OCCOCCOCCOC(=O)CCc2cc(C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
11121,0.4469927374350464,0.9412767823165186,0.1528731764286703,0.0331458042189269,0.5954293840751702,0.2726262132921629,0.1360216567708995,0.1447045110818061,0.3449388891486488,0.5268087475606101,0.100926335904124,1.0,0.7012274242411359,0.3613000306121886,0.2299277224382888,0.8473946520476973,0.1191238392437253,0.5173111350081305,0.1537508306244498,0.0,0.8576498789386612,0.0317017906085985,0.1847814295494116,0.0453969544143255,0.1931647991358621,0.0114004119280733,0.1745904250518168,0.4877605064667736,0.0,CC1OC(OCC2OC(O)C(OS(=O)(=O)O)C(OS(=O)(=O)O)C2OS(=O)(=O)O)C(OS(=O)(=O)O)C(OS(=O)(=O)O)C1O,3,2.055126178,CC1OC(OCC2OC(O)C(OS(=O)(=O)O)C(OS(=O)(=O)O)C2OS(=O)(=O)O)C(OS(=O)(=O)O)C(OS(=O)(=O)O)C1O
12851,0.5746991749291228,0.4845009853482704,0.0161998456026445,0.6077039459558037,0.0971598494714073,0.0118621935246749,0.0005743137203543,0.0062086952830543,0.3282328367966144,0.3762232089454189,9.134120781371808e-05,1.0,0.7793654527638874,0.3663681004646501,0.2624257381538217,0.994809029006704,0.0,0.5956554800614664,0.0146980118891542,0.0,0.8556639862685178,0.0,0.0106560359696318,,,0.0,0.0348054764321205,0.4880188389661621,0.3343001506938147,N=C=O,2,1.88013782,N=C=O
2195,0.573245886918311,0.7361212917142135,0.0250677962746689,0.2896783746577775,0.3566592993364288,0.0244962839219488,0.0109379345527172,0.0112589689847476,0.3473312561817548,0.4213792470548608,0.0090066018551187,1.0,0.6217239213011533,0.3572445172744503,0.2091682970870703,0.9500411772748986,0.0119220905913562,0.5848443569242465,0.0227438443993462,0.0,0.855655515886063,0.0051802694592421,0.0170262915165152,0.0759714242132235,0.0345428495674741,0.0069812980203296,0.0348385529937421,0.4879529404784503,0.099184294926005,NC(C(=O)O)c1ccccc1,2,1.69800862,NC(C(=O)O)c1ccccc1
6224,0.4423041722170719,0.7078018169771633,0.0104119242265286,0.3322605462383088,0.2393144360165433,0.0235816948864559,0.0053275199974763,0.013284044807376,0.348939431101894,0.3892486906889867,0.0197823962175663,1.0,0.5372881108321136,0.3624085563231308,0.1227423945211071,0.974929086781976,0.0,0.4054584352769348,0.0094466694204486,0.0280895348853616,0.8565138857167445,0.0,0.011658556627603,0.0129087470659252,,0.0,0.0348405737315449,0.4879505943121214,0.0,CCC(=O)OC,3,1.069944221,CCC(=O)OC
4821,0.5958539201166027,0.7609078923503761,0.02182149290366,0.3306402396755862,0.4162435215102716,0.0244962839219488,0.0106971577820388,0.021466218915537,0.3418368401956349,0.4055508111126085,0.0103079165089854,1.0,0.6363265782434829,0.357450452878696,0.2431888721327089,0.9510910407795844,0.0,0.515245097144975,0.0197984949982938,0.0,0.8546127328969806,0.0431742012384725,0.0257628170400148,0.098904941635546,0.0479013483916122,0.0207184176565102,0.0348062488018946,0.4880126464680208,0.177053063064771,Cc1nn(-c2ccccc2)c(O)c1C=O,2,2.45089605,Cc1nn(-c2ccccc2)c(O)c1C=O
10154,0.4422527153736597,0.7119106624019012,0.0147667214315406,0.3247997675210146,0.3388082184791351,0.0244962839219488,0.0109348317367012,0.0112589689847476,0.3473657992491202,0.4010770605553772,0.0095658209163945,1.0,0.5424957256426494,0.3572493541120036,0.2218255417096594,0.950056387889448,0.0059250464290919,0.5810361690836192,0.013397747885275,0.0,0.855653859861356,0.0063445084526332,0.0112797887219,0.072781755316891,0.0072535438822354,0.0069812980203296,0.0348385415318632,0.487953045311761,0.0,O=C(O)Cc1ccccc1,2,1.7818351280000002,O=C(O)Cc1ccccc1
8637,0.5734053519434938,0.7415158181170934,0.0206021496862566,0.2966673768903236,0.4265643771341308,0.0,0.0660677297324564,6.257541731269304e-05,0.3543467787070402,0.3403567942006804,9.134120781371808e-05,1.0,0.6290768411273027,0.3566822817097717,0.2839060792370577,0.9472131231650556,0.0,0.5991910415999955,0.0186921930281424,0.0,0.5949271677769155,0.0308336656798019,0.02337891126388,0.1937352319833229,0.076442660709053,0.0104719470304945,0.2040105748391699,0.5357253993197006,0.1373754186372444,Nc1ccc(-c2ccc(N)c(Cl)c2)cc1Cl,2,1.839865965,Nc1ccc(-c2ccc(N)c(Cl)c2)cc1Cl
12928,0.5759318922870558,0.9378244421431,0.0459708228587264,0.2504540622861623,0.5121754600376421,0.0839271056995019,0.0096658388396242,0.0716818992485025,0.3488903297384608,0.4360696043964097,0.0656604808865529,1.0,0.5997076049234406,0.3585627433098888,0.1774111040558774,0.9563960936245478,0.0465091815972563,0.2235119342101081,0.041709021030513,0.1027408933430987,0.9951920753414938,0.0744129104564117,0.050428893723641,0.2198382461365578,0.1040940492167672,0.0665450174858056,0.0348683614617141,0.4876793897553885,0.0560949751569468,C/C=C1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC1=O)[C@@H]23,0,3.88389555,CC=C1CC(C)C(O)(CO)C(=O)OCC2=CC[N+]3([O-])CCC(OC1=O)C23
2896,0.5753189453361023,0.755833903775198,0.0180328193352995,0.3146459530127272,0.5063404454274826,0.0237243870493498,0.0112534469269766,0.0599919259860493,0.3488977380744107,0.3668236984701271,0.0197823962175663,1.0,0.568180447998585,0.3570231160040171,0.1879523811413604,0.9489284229598776,0.0,0.4469303171303098,0.0163610567338948,0.1946070314244223,0.8558270797582955,0.0485878364372316,0.0332858731502633,0.22574448613389,0.0673610030641441,0.0348317725686299,0.0348148657561798,0.4879711918481683,0.1613254944210319,Cc1ccc(C(=O)c2ccc(CC(=O)N3CCN(C)CC3)n2C)cc1,2,2.530761739,Cc1ccc(C(=O)c2ccc(CC(=O)N3CCN(C)CC3)n2C)cc1
7180,0.4422538360873613,0.741758316305632,0.0147667214315406,0.2662077473726699,0.4379976479997589,0.0244962839219488,0.0115390289119429,0.0112589689847476,0.3472797598531016,0.4033469640208686,0.0584224106444807,1.0,0.481393541769693,0.3568814049653722,0.1693871886014118,0.9482570841955936,0.0117990747112911,0.5781229273863535,0.013397747885275,0.0,0.8556558489971597,0.040500750866344,0.0112476319127423,0.1941620831139299,0.1084841805237515,0.032442889981727,0.0348385755271127,0.4879529442485445,0.0,CC(C(=O)O)c1ccc2c(c1)CC(C(C)C)C2,2,2.190000948,CC(C(=O)O)c1ccc2c(c1)CC(C(C)C)C2
7583,0.4414291710187592,0.7669975005299507,0.0147667214315406,0.1125826418975146,0.5696237196010426,0.0126340903972739,0.2091796694554433,0.0052246875684245,0.3491170411302498,0.4191344008225293,0.0365050688569554,1.0,0.5384399893477683,0.3565598313519965,0.2851691876202545,0.8449220604391422,0.0,0.5225523190272876,0.0235412438713384,0.0895808932886839,0.8556694455163976,0.0672989483968738,0.0246195643229496,0.6269987431189987,0.2789599826444224,0.0415832807556504,0.5908965452074652,0.4880123567753598,0.0,O=c1c(C2CC(c3ccc(-c4ccc(Br)cc4)cc3)Cc3ccccc32)c(O)sc2ccccc12,0,5.99162393,O=c1c(C2CC(c3ccc(-c4ccc(Br)cc4)cc3)Cc3ccccc32)c(O)sc2ccccc12
1416,0.5738610844412928,0.9377160324039008,0.0512717987291909,0.2517085036924175,0.493530932389411,0.0849229688018397,0.0073001048264819,0.0909197325945648,0.3490907979167522,0.4301590901460191,0.1004684444079445,1.0,0.6307232373460305,0.3607050383489228,0.1542194584845469,0.9668634211876618,0.0600155924889342,0.5199979840628974,0.0465185610890608,0.0280895348853616,0.8557214638779349,0.048938560872882,0.0568704781991815,0.033347910209937,0.1930739106854574,0.0167879311080727,0.0348327501922931,0.487986773641238,0.1032361914525468,CNC1C(O)C(NC)C2OC3(O)C(=O)CC(C)OC3OC2C1O,3,1.64653834,CNC1C(O)C(NC)C2OC3(O)C(=O)CC(C)OC3OC2C1O
12037,0.4421799717118857,0.9389981615009084,0.0104119242265286,0.023345773937794,0.410514293784249,0.0228125994023121,0.6409749745051252,0.0145047852467321,0.34169639087973,0.403380890775333,0.0859202702925532,1.0,0.5103048827939701,0.3596654065577255,0.1390831588180582,0.4904520571951788,0.0082557247140177,0.3609803960074799,0.0094466694204486,0.0265811120099755,0.856496804116797,0.0,0.0198425266732963,0.0182557251738753,0.0355349626767267,0.0,0.13992073888914,0.4879659746597512,0.0,C=CC(=O)O[Si](C(C)C)(C(C)C)C(C)C,2,1.909541579,C=CC(=O)O[Si](C(C)C)(C(C)C)C(C)C
9629,0.5738641216991802,0.7340584112279389,0.0653773827668797,0.2835105690460285,0.4877781903761121,0.0742607486384455,0.0111379200720925,0.0715843888411079,0.3488888281121554,0.3817215861334576,0.0181052058123334,1.0,0.658995061721712,0.3570592745550062,0.17538311572347,0.9491407336898308,0.0369599728880823,0.5560756491527978,0.0593164634255849,0.1308218699688306,0.8558242027943235,0.0128886858791925,0.0536069331812167,0.1862862659360835,0.0875270836683401,0.0052359735152472,0.0348263776991151,0.4879708781275025,0.15602070378039,Nc1cc(C(=O)NCC(O)CO)cc(C(=O)NCC(O)CO)c1,3,1.719045599,Nc1cc(C(=O)NCC(O)CO)cc(C(=O)NCC(O)CO)c1
993,0.581579730532302,0.7459459763385947,0.0273797976998752,0.2967240806627766,0.3575046308747953,0.012180793724421,0.0660271822884915,0.0050394769050991,0.3473412589144263,0.4449622874452025,9.134120781371808e-05,1.0,0.8008122388292049,0.3574201138804445,0.2877874856139374,0.9508399681213988,0.0048868076169572,0.5250452046975069,0.0248415078752177,0.0514198157113353,0.9952007748448868,0.0154168328399009,0.0296729278662221,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.2040017827743592,0.4852884253665825,0.2139782429244452,Nc1ccc(Cl)c([N+](=O)[O-])c1,1,2.634907824,Nc1ccc(Cl)c([N+](=O)[O-])c1
10543,0.4394218614151912,0.7280710478229679,0.008008867950672,0.2890292863702805,0.3724783011076846,0.0126340903972739,0.0112212806962497,0.0119034857091006,0.3524273255401106,0.2889981908620283,0.038731355634728,1.0,0.4530366483505027,0.3570235464295079,0.1525320036737609,0.948955521596356,0.0,0.5896018844308542,0.0072663924857671,0.0289035036829259,0.7110144957741454,0.0094099417609976,0.0057113389514937,0.110086526023928,0.0190096627068851,0.0060459814369954,0.0347353089092898,0.4883122646399948,0.0,CC(C)c1ccc(CCO)cc1,2,1.981,CC(C)c1ccc(CCO)cc1
968,0.5769665443824088,0.7522567650386794,0.0198301629090045,0.2286936653242134,0.4625441480792647,0.0235816948864559,0.2092162471390871,0.0060968568336358,0.3253568460510252,0.3975640685741372,0.0671547947604707,1.0,0.6388642640591052,0.3572295935157202,0.2358560256820037,0.9493205858443444,0.0,0.4468246839522896,0.0179917745730141,0.0280895348853616,0.8566121481799371,0.0166750357136659,0.0301060030640223,0.1433834042802926,0.0673185671052542,0.0045344860777466,0.5909052768334047,0.4879542063925999,0.0541373229333875,CCCCCCCC(=O)Oc1c(Br)cc(C#N)cc1Br,1,3.212730928,CCCCCCCC(=O)Oc1c(Br)cc(C#N)cc1Br
3991,0.5749858751239929,0.9378652371958828,0.0211682733229082,0.0212423647122752,0.4565570875315767,0.0335766908642588,0.1429066574662452,0.0234966303542498,0.3516403594186413,0.4706581760325931,0.0205244918101572,0.872458136039056,0.7403506492295694,0.3573566835079034,0.2273556608134165,0.8269888230889523,0.006668792743928,0.4682157343663541,0.034255850290045,0.0516521273234071,0.8541240155747822,0.0230495558237507,0.0468060082248625,0.0928948822442837,0.0239506741958061,0.0091875655461438,0.1748346636317895,0.4882695041462708,0.1360741233748541,CCOP(=S)(OCC)Oc1cnc2ccccc2n1,0,4.059685729,CCOP(=S)(OCC)Oc1cnc2ccccc2n1
5879,0.573602964661122,0.7520498437185321,0.0188285595518517,0.3271985572917316,0.512910830215932,0.0353011962482369,0.0115004909316489,0.013284044807376,0.3491290780331868,0.4298903999727548,0.0205244918101572,1.0,0.5469207597671724,0.3569665800460257,0.2282708142996825,0.9487206855833502,0.0059250464290919,0.3802460636948988,0.017083026526104,0.024880933399369,0.8566403027836607,0.0359634728483102,0.0259048738341428,0.2739473171346338,0.1260783609449031,0.0173279363892382,0.0348416301535711,0.4879380773200251,0.0498000548255733,COc1ccccc1OC(=O)c1ccccc1Nc1cccc(C)c1C,2,1.996779271,COc1ccccc1OC(=O)c1ccccc1Nc1cccc(C)c1C
229,0.5736697476867485,0.94167180318359,0.0887982739167441,0.0305540723323948,0.581060393946769,0.119081323946641,0.1360102679262549,0.0589821274175577,0.344947621549154,0.5131765860374982,0.0145387629168595,1.0,0.7462222040872225,0.3565844493845233,0.2868823135056069,0.8450732247327385,0.0699047533809695,0.5208551466871765,0.0895960920242092,0.0735584310582511,0.8564982927821688,0.0455851423460164,0.0980191312826525,0.3470092365093901,0.2881833443307345,0.0194198075687364,0.1745701560605472,0.4877886748132387,0.0639940354618543,Nc1c(S(=O)(=O)O)cc(Nc2cccc(S(=O)(=O)CCOS(=O)(=O)O)c2)c2c1C(=O)c1ccccc1C2=O,3,1.806464831,Nc1c(S(=O)(=O)O)cc(Nc2cccc(S(=O)(=O)CCOS(=O)(=O)O)c2)c2c1C(=O)c1ccccc1C2=O
2021,0.574253355047359,0.7447596476417794,0.0739444565411033,0.257998538217489,0.5261403925116724,0.1245117259017534,0.0067530875579931,0.1530421958823974,0.3524456210977736,0.3733123064557592,0.0905264172930426,1.0,0.627099607508501,0.3613533256610426,0.1449028179576377,0.9698167862967572,0.0739489144323864,0.5186238160300269,0.0670893123327525,0.1145268778211588,0.8536470472448764,0.0426302313704349,0.0753028437143486,0.1853812628260876,0.1641244561188864,0.0222831785146652,0.0348247793529132,0.4881902696213788,0.1006438831909711,OCC1OC(N2CCN(C3OC(CO)C(O)C(O)C3O)CC2)C(O)C(O)C1O,3,1.613185089,OCC1OC(N2CCN(C3OC(CO)C(O)C(O)C3O)CC2)C(O)C(O)C1O
900,0.1778830660112964,0.4710115853319995,0.0,0.2274316478140693,0.0971598494714073,0.0,0.2091793438846776,0.0054506833047608,0.3489240652223701,0.1757303834159782,0.0103079165089854,1.0,0.5061179535012578,0.3637839464675635,0.1595718162155727,0.9805333252368704,0.0,0.7612834803051857,0.0,0.0233178474462912,0.2868427022090519,0.0,0.0053280179848159,,,0.0,0.5908965409099995,0.796231313378754,0.0,CCBr,2,1.90695724,CCBr
13152,0.576966134267239,0.9412077375273438,0.022933945644213,0.0312135683096488,0.4002023132901929,0.0208265225705754,0.1359642658574342,0.0085720004606992,0.3252405714935401,0.4077601999740888,0.0175316273635084,1.0,0.682678713634645,0.3572277462592041,0.2639813632551928,0.84502588368902,0.0097643157379881,0.5122858802473934,0.0238178193638763,0.0502400262087274,0.855019710932287,0.0109890109890109,0.0245322567942907,0.0806388327601445,0.0048356959214902,0.0060459814369954,0.1745494760764359,0.487990963403817,0.0761489373031792,Cc1ccc(S(=O)(=O)/C=C/C#N)cc1,2,2.158,Cc1ccc(S(=O)(=O)C=CC#N)cc1
1508,0.4426200288572084,0.9394468596742082,0.0177200657178487,0.0251459361389626,0.4320853888733181,0.0425638180593512,0.6410606954935685,0.0252863606566016,0.3515217883777773,0.4989424099230838,0.0870374937075767,0.8445418931319262,0.6248103413404555,0.3673523890621144,0.1701552432011198,0.4900011582951319,0.0325318706049453,0.5123173426209457,0.0196009410750525,0.0,0.854969689706539,0.0,0.0536197959692218,,,0.0,0.1650822120219752,0.4881259758439308,0.0,C[Si](C)(C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C,2,1.961121582,C[Si](C)(C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C
6575,0.5747219601996056,0.937863122045865,0.0228230962608127,0.0307409834019763,0.423894194268219,0.0448711045117825,0.1357305091235592,0.0194751806925854,0.3513579962937238,0.5713618370259878,9.134120781371808e-05,0.8301387530377435,0.8807518944362608,0.3586767495055429,0.3131635015891527,0.869821770060676,0.007764696462892,0.4893941844190047,0.0242308866579263,0.0622072743309023,0.8551090072921131,0.0181055276248427,0.0563135665291269,0.0365114503477506,0.0479013483916122,0.0035123978125444,0.2040193890938161,0.4881025565018528,0.0784881548969663,COP(=O)(OC)Oc1nc(Cl)c(Cl)cc1Cl,2,2.547366775,COP(=O)(OC)Oc1nc(Cl)c(Cl)cc1Cl
2987,0.5740535943745166,0.7268090752879601,0.0080405392030721,0.2993507208339603,0.2945034665647071,0.0118621935246749,0.0660244974901694,0.0236725881615039,0.3473372444799542,0.3920473376833419,0.0205244918101572,1.0,0.6544446144259632,0.3636208529792862,0.1501095545501847,0.981540084116553,0.0,0.5145544293255253,0.0072951276018749,0.0572634389105794,0.855649959818915,0.0,0.0180333193823307,0.0129087470659252,,0.0,0.2040017818774783,0.488020881666692,0.1607370574293884,CCN(CC)C(=O)Cl,2,1.700876708,CCN(CC)C(=O)Cl
8618,0.4426376780944023,0.7449841298540936,0.0288327164037292,0.2554792375907444,0.5327446680459161,0.0597974801701858,0.0107109879164417,0.035804475323907,0.3488765180640836,0.4003884616897942,0.1248253175707656,1.0,0.5017187122429874,0.3576020221820788,0.1535715288759182,0.9517810094127712,0.0060587090966886,0.4117729760335655,0.0261597313266643,0.0539789362881981,0.8568687250305224,0.0454146168971577,0.0309927452692068,0.3371702857329978,0.2084689780331301,0.0229363917238736,0.0348606353961492,0.4878635211509607,0.0,CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21,3,1.731907722,CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21
8353,0.5736016435543749,0.9352275416182124,0.0084166353253231,0.2698599192686359,0.4276297344225475,0.011719501361781,0.0113785408549673,0.01234059023473,0.3525910661045566,0.3461412601128146,0.0491308074672149,1.0,0.5067135112289887,0.356898741755603,0.1680841053144806,0.9483799193465966,0.0,0.3794578697393014,0.0076363571056554,0.0492196822288101,0.8535990048112848,0.030583534415142,0.0132640191477286,0.1187898683872765,0.0479013483916122,0.0091629536516826,0.0347526338615074,0.4882403162056529,0.0790394379538332,CCOc1ccc2c(c1)C(C)=CC(C)(C)N2,2,2.2025878530000003,CCOc1ccc2c(c1)C(C)=CC(C)(C)N2
9404,0.5815760312812246,0.9378629767864072,0.0280409350937271,0.0212427714908152,0.4344431241254303,0.0457574845886798,0.1429066273899484,0.0194138528525794,0.3472894493090044,0.4695592098747065,9.134120781371808e-05,0.8693256569233184,0.8703783592340306,0.3574364101254862,0.2774708157546079,0.8269886112701318,0.0115556003608853,0.4480581427375671,0.0404913704854438,0.166937166278242,0.9952013454984384,0.01366484520812,0.0560595462462993,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.2040017893618981,0.4852853664203448,0.0740584453048208,COP(=S)(OC)Oc1ccc([N+](=O)[O-])c(Cl)c1,1,3.0188697810000003,COP(=S)(OC)Oc1ccc([N+](=O)[O-])c(Cl)c1
12961,0.5741068194441714,0.9365899894577828,0.0438963558265207,0.2635886661012283,0.4633349664946622,0.0597974801701858,0.0109826363134319,0.0373293250455744,0.3468405210353018,0.4233771088510205,0.0279555612722805,1.0,0.6424354412375703,0.3572187466060676,0.1829332215171628,0.9498435891938192,0.0174093012100928,0.3761209218533849,0.0398268709254503,0.0280895348853616,0.855885295822319,0.0126890169052664,0.0415877471360214,0.1074054546896451,0.0415047506247667,0.0052359735152472,0.0348491980466719,0.4879056625262874,0.1137259177594842,COc1ccc(C[C@](C)(NC(N)=O)C(=O)O)cc1OC,3,1.75173472,COc1ccc(CC(C)(NC(N)=O)C(=O)O)cc1OC
8469,0.5742293021512352,0.9391286709189782,0.0129772956709356,0.2415564986909862,0.515250797676326,0.0235816948864559,0.0112122785818109,0.0492837126349977,0.3491774321780445,0.3527635190471183,0.0633425224538255,1.0,0.553179624021528,0.3571335383079687,0.2140433553490395,0.9495208591213672,0.0,0.5000372525757878,0.0117742138251827,0.1295229081505709,0.8556645158172951,0.1328719421986764,0.0282870918975398,0.3893742189192349,0.2103508991399061,0.0890390689272103,0.0348069078276243,0.4880099772394021,0.1157008506334023,O=C1CC2OCC=C3CN4CCC56c7ccccc7N1C5C2C3CC46,0,4.314775929,O=C1CC2OCC=C3CN4CCC56c7ccccc7N1C5C2C3CC46
11694,0.4422701483031084,0.729855910820608,0.0104119242265286,0.3036447392797715,0.4104507066104684,0.0235816948864559,0.0109135332773679,0.0127756549743119,0.3491544840616824,0.4181453313627385,0.0482058353433089,1.0,0.4877013888392812,0.357267385285312,0.1640727619075107,0.9501185531359372,0.0,0.4145930995129627,0.0094466694204486,0.0,0.8565238386399189,0.0051802694592421,0.0125091358234416,0.0865167602401028,0.0145070877644708,0.0069812980203296,0.0348392852852761,0.4879543222759319,0.0,CCCCCCOC(=O)c1ccccc1,3,1.314424222,CCCCCCOC(=O)c1ccccc1
10759,0.5751578558196833,0.7298613920859347,0.0051901264870642,0.2848315709281365,0.4903569402801003,0.0230189902985977,0.0112617549095216,0.0067413735579888,0.3524271848810441,0.449116730647551,0.0865611788952174,1.0,0.4715484524793247,0.3570217568442785,0.1565955481641999,0.9489429956345028,0.0,0.5082090580251188,0.0047089671521703,0.0819812683068584,0.8533593569080146,0.0148038530561442,0.0141623687666691,0.183713039529432,0.0349164124699611,0.0130272794573251,0.034752603264609,0.488240297824453,0.0603247210370395,CCCCCOC(C[n+]1ccccc1)c1ccc(C(C)C)cc1,1,3.096878048,CCCCCOC(C[n+]1ccccc1)c1ccc(C(C)C)cc1
8400,0.4427783650071439,0.9398459856962244,0.0135157069617371,0.0295214963784315,0.2419520091259402,0.0208265225705754,0.1360855677078908,0.0143874741105535,0.3457017492292292,0.4045604709341721,0.0103079165089854,1.0,0.795098266889712,0.3637787294622042,0.2196168346694182,0.8461151308911016,0.0089837143566139,0.5422948855193217,0.0152727142113108,0.046732858097674,0.8550156945950441,0.0,0.0232731830283113,,,0.0,0.2040283788559762,0.4879911859691429,0.0,CCS(=O)(=O)Cl,1,2.552870921,CCS(=O)(=O)Cl
11786,0.4433117427785964,0.744769925867089,0.0416476969061145,0.2605230850841223,0.4493819386401195,0.0943267795458238,0.0065777387763686,0.0488813343130536,0.3468283162942939,0.490418814311665,0.0565522210191967,1.0,0.6146879809139094,0.3613901627522499,0.2353309219552569,0.9700546603727264,0.0479350221031224,0.4251359310762752,0.0377866776817944,0.0605793367357737,0.8575444988279329,0.0672210913685317,0.0499466378842684,,0.1617737406368204,0.0308169404043076,0.0348961657484747,0.4878615422987248,0.0,CC(=O)OC1C(=O)OC2C(OC(C)=O)C(=O)OC12,3,1.411925961,CC(=O)OC1C(=O)OC2C(OC(C)=O)C(=O)OC12
1911,0.5740446435009681,0.7373331042768007,0.0085908272135236,0.2887285699445975,0.4837410025563062,0.023439002723562,0.0113764428405294,0.0449002043134802,0.6191962568924109,0.3206021437600468,0.0090982735100735,1.0,0.5228749104903299,0.3570385686194299,0.1877331137391855,0.9490179836886304,0.0,0.4961137255651779,0.0077944002442484,0.0858951583658691,0.8534705356294245,0.0167050473711174,0.0208202389868621,0.1906238731724374,0.0345428495674741,0.0238971572865591,0.0347622460230047,0.4881905673657365,0.0626814580153718,c1ccc(C(OCCN2CCOCC2)c2ccccc2)cc1,2,2.51144257,c1ccc(C(OCCN2CCOCC2)c2ccccc2)cc1
2812,0.575331167713008,0.728830905135939,0.007668401987371,0.318186226192225,0.4564173673649314,0.0,0.0109258940670685,0.0375348152282417,0.3530545355426059,0.3216851936408081,0.0097486974477096,1.0,0.5054532793434453,0.3572735043494666,0.1777652244225733,0.9501845020613146,0.0,0.491003940420794,0.0069574899876079,0.1130048436844018,0.7164875784858155,0.0115247779118753,0.0208449847175057,0.1134053007972767,0.0048356959214902,0.0123889882138591,0.0176195025187589,0.5353463513590999,0.2065095427348188,CN(C)CCN(Cc1ccccc1)c1ccccn1,1,2.73598853,CN(C)CCN(Cc1ccccc1)c1ccccn1
8963,0.5816137546897895,0.9363590919620396,0.033492349413092,0.2623754188210667,0.4227034051301959,0.012180793724421,0.0106953218663755,0.0172546899247097,0.3418134084055467,0.3745831987512332,0.0286976568648714,1.0,0.6724939783455978,0.3574277114181478,0.1968235642675525,0.9510182202252052,0.005497857406268,0.5111693330612586,0.0303873852840286,0.1069985600268077,0.9952011542959488,0.0103605389184842,0.0364510488959681,0.0777091382754388,0.0048356959214902,0.0060459814369954,0.0349618343903848,0.4852852698036376,0.2296087545879818,CC(C)(CNc1ccc(N=O)cc1)[N+](=O)[O-],2,1.912593803,CC(C)(CNc1ccc(N=O)cc1)[N+](=O)[O-]
11188,0.4413923625809028,0.524506149331668,0.0067578534808685,0.2995454149522542,0.4280113563803355,0.0118621935246749,0.0089351745695884,0.0064171610508044,0.3417781318491821,0.311994137670267,0.124001673011956,1.0,0.4133866968209212,0.359137458048172,0.1090174667695678,0.9592952675694828,0.0,0.5330579641007449,0.0061313553995079,0.0280895348853616,0.8546096168237505,0.0,0.0056720668050891,,,0.0,0.0348049674682472,0.4880212059912826,0.0,CCCCC=CCCCCCCCCCC=O,3,1.502272312,CCCCC=CCCCCCCCCCC=O
481,0.5736694010911363,0.941226902678248,0.0322334171301886,0.0315740892300372,0.4133371855636214,0.0325460239323564,0.1359126850547709,0.0228835746103728,0.3467707752442844,0.4163255433910643,0.0175316273635084,1.0,0.7026956106248078,0.3571911326737425,0.1867387805819289,0.846398285787782,0.0099489743934044,0.3780851215974891,0.0322551678310374,0.0265388823119662,0.8550554981641861,0.0156635251828402,0.036866377403193,0.0730229006955013,0.0479013483916122,0.0045344860777466,0.174549955780705,0.4879705433690177,0.1502218723719961,CNS(=O)(=O)c1cc(OC)c(N)cc1C,1,3.186181935,CNS(=O)(=O)c1cc(OC)c(N)cc1C
5054,0.9956561225998616,0.9390110193262114,0.0184207921772006,0.244099732060762,0.5343187668388331,0.0581696316132382,0.0114809398968782,0.0546640458235448,0.3491217699220845,0.4416986564332669,0.0730915503486762,1.0,0.5649557101587378,0.3569764715341615,0.1888410068122539,0.9486996643740314,0.0114845687697843,0.4165170142998246,0.0167130619062157,0.1123581395414466,0.9949615750037036,0.065569637334166,0.0321216268283517,0.3066653857136974,0.0674736962505727,0.0810488776393879,0.0608287729620755,0.4132595150795648,0.0501127481001476,C[N+]1(CCF)[C@@H]2CC[C@@H]1CC(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2,2,2.731194426,C[N+]1(CCF)C2CCC1CC(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
599,0.5736515963199598,0.9410159743990008,0.0438963558265207,0.0319092035821575,0.5095323582412209,0.0568996156914113,0.1359211079143765,0.0408320914119661,0.3457273717451405,0.4165635360220978,0.0265385596657682,1.0,0.6506565135553967,0.3570403799672183,0.1938518533216921,0.8463185982604388,0.016007683490093,0.3782224122155103,0.0428368743377453,0.0572634389105794,0.8551015573597768,0.0227865417916169,0.0495422347851082,0.1860194763357283,0.0528093915326468,0.0112819549522427,0.1745509724704822,0.4879523594288247,0.0888539561169846,COc1ccccc1OCCNCC(O)c1ccc(C)c(S(N)(=O)=O)c1,3,1.580315853,COc1ccccc1OCCNCC(O)c1ccc(C)c(S(N)(=O)=O)c1
11164,0.5745298124342699,0.9356524089831358,0.0115204180605316,0.2533688821677644,0.496570406417232,0.0229536873580589,0.0113527847313975,0.0304138728934954,0.3490973067607879,0.4373635092513536,0.0506149986523966,1.0,0.5033500113468548,0.3569952582852647,0.1655543117378287,0.9488617099646784,0.0,0.5372764561816672,0.0104523984842226,0.0492196822288101,0.8556425074796565,0.0225375006214616,0.0202835953782537,0.1846068425398603,0.0499930065998437,0.0122172715355769,0.034805159346615,0.4880207099022059,0.1129501722455111,CC[N+](CC)(CC(=O)Nc1c(C)cccc1C)Cc1ccccc1,2,2.7063389960000004,CC[N+](CC)(CC(=O)Nc1c(C)cccc1C)Cc1ccccc1
10785,0.4399077386287706,0.9356371674861738,0.032035471802688,0.2542858393484913,0.3177786891312647,0.0505363615890956,0.0071296086476912,0.0474262165844645,0.3524658694710763,0.3158794563705852,9.134120781371808e-05,1.0,0.5494429094650131,0.3607827210920406,0.1095025682310388,0.9671891695184566,0.0316064249369424,0.6909679781111977,0.0290655699430685,0.0,0.7114832783149626,0.0,0.0226588346975709,,,0.0,0.0347629512340344,0.488260885672006,0.0,OCC(CO)(CO)CO,3,1.204231643,OCC(CO)(CO)CO
11481,0.4400944893788467,0.4998472771394976,0.011662938696332,0.3224162117199976,0.2013510263114029,0.0243535917590549,0.0035879822634669,0.0257694718235169,0.3524658694710767,0.2846274975757096,9.134120781371808e-05,1.0,0.5201014065300962,0.3640310841679516,0.0884443820327621,0.9829334905018496,0.0,0.4913849586128063,0.0105817065067078,0.0311036371654511,0.8532272630410257,0.0,0.0116230993107837,,,0.0,0.0347609644142371,0.4881976048343367,0.0,COCCO,2,1.4257500090000002,COCCO
10548,0.1364340026871116,0.7529624326593681,0.0,0.2858520942893339,0.3401581854073326,0.0,0.0102795944686974,6.257541731269304e-05,0.3529635317466388,0.2407284793534236,0.0686389859456524,1.0,0.3664131959534312,0.3578796819836155,0.1116925379565271,0.9531434773918148,0.0,0.5794846462155825,0.0,0.0,0.5983093396315275,0.0115556796277628,0.0,0.0716843065406138,0.0345428495674741,0.0136034582332398,0.0025424215876072,0.7868272423242271,0.0,CC1=C(C(C)C)CCCC1,3,1.283,CC1=C(C(C)C)CCCC1
1488,0.9965241778141104,0.9361535744431408,0.0264771670064728,0.2754083347111952,0.5300012556519336,0.0913272564601721,0.0660274951075093,0.0373418888910687,0.3490603814905414,0.4702199477691086,0.0386450887513343,1.0,0.7330291447612145,0.3574502006399473,0.2337018273606371,0.9509633379875015,0.0236364622503778,0.3946716901557883,0.0240225570661446,0.0560131890014586,0.996619875030903,0.0235627011205444,0.0619273423169076,0.1860800409827417,0.0731219213435424,0.0101017490821426,0.2040017902873485,0.4131879879624806,0.0440122812562536,CCOCCOC(=O)C(C)Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1,2,2.922969799,CCOCCOC(=O)C(C)Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1
8777,0.4429314381038123,0.7404060112362727,0.0171697777073972,0.2651955707780581,0.3620439320990506,0.0354438884111308,0.0091999081266471,0.012131138249959,0.3489248899867134,0.4215667605744572,0.0190403006249754,1.0,0.5733614279738942,0.3588809551380918,0.2254442081869488,0.9580147690242306,0.0,0.4771909456390094,0.0155780248199565,0.0,0.8573337113986215,0.0452629290036708,0.0183927747758717,0.0887033161588275,0.0615483608011545,0.028609891341481,0.0348666764876919,0.487942520464051,0.0,O=C1OC(=O)C2CC=CCC12,2,1.548295947,O=C1OC(=O)C2CC=CCC12
781,0.4428268813378058,0.7381860954927697,0.0343395554147944,0.2775681646900895,0.4246609653619809,0.0708877768222617,0.007898464727894,0.0381979057982946,0.3488384702738831,0.422349595034911,0.0190403006249754,1.0,0.5964557829645604,0.3601214639475988,0.2044213259555744,0.9636873578353043,0.0350788806517873,0.4056045828263463,0.031156049639913,0.0561790697707233,0.8570157304324769,0.0154075728370171,0.0356575950706169,0.0912074114891395,0.1007608521160168,0.0090689721554932,0.0348719348057959,0.4878586844871658,0.0,COC(=O)C1CC(=O)C(C(=O)OC)CC1=O,3,1.4101472780000002,COC(=O)C1CC(=O)C(C(=O)OC)CC1=O
459,0.5735995653232939,0.7107023486984454,0.004762564579663,0.3410864326748936,0.3198848875664945,0.0,0.010677766138029,0.006678571760182,0.3527105894430303,0.3002981153360397,0.0103079165089854,1.0,0.4751170418987293,0.3574515462828664,0.165894862687515,0.9510931810598012,0.0,0.5980562798958466,0.0043210430847147,0.0535126528546587,0.5860865338579387,0.0063445084526332,0.0064918167854286,0.0456037057445697,,0.0069812980203296,0.0174595145820902,0.5356919707528002,0.1357737740269289,CCNc1ccccc1,2,2.289651315,CCNc1ccccc1
4451,0.5737018955487783,0.935653872708992,0.0224826302975118,0.2642600546197312,0.4486514291668892,0.047020697610018,0.0107073183396347,0.0191966309181015,0.3490127485996194,0.464879361990658,0.0480128361232578,1.0,0.6004712534352521,0.3574375166139064,0.1848678863401856,0.9508634331273796,0.0117922654643389,0.4196287193689367,0.0203983405470447,0.0870109227085382,0.8566867746734341,0.0526557203096065,0.0323172847999957,0.0907375318816488,0.0456588129002588,0.0165339350212854,0.0348454724176392,0.487921647950596,0.064299307932773,CCC1(CC)Oc2cccc(OC(=O)NC)c2O1,0,3.737403548,CCC1(CC)Oc2cccc(OC(=O)NC)c2O1
11526,0.5961205019168039,0.7627241333811214,0.0106613353391793,0.3530789654079203,0.4040708660352082,0.0,0.0106903076944262,0.0095281045144606,0.349087328672323,0.4201442511351928,0.0103079165089854,1.0,0.5865944268065878,0.3574505431651029,0.2117243584655679,0.9510911701599046,0.0,0.4374223098560788,0.0096729584597977,0.0822802870857886,0.8556820569466853,0.0435042302322907,0.0202404439955342,0.0857363792336275,0.0190096627068851,0.0252543112498879,0.0348054030228695,0.4880198138565977,0.1931293167765063,Cc1cc(=O)n(-c2ccccc2)n1C,2,2.042964459,Cc1cc(=O)n(-c2ccccc2)n1C
1731,0.4400432326917933,0.9349715949268644,0.00365407074566,0.0944556649689274,0.3338118652024764,0.011719501361781,0.1390830898450813,0.014838707428817,0.3489962067444072,0.3545906025775933,0.0047019124226046,1.0,0.8718751226441781,0.3672407495968591,0.4457272707846166,0.8345425872336428,0.0031014011011246,0.3930928733471514,0.0330166484078949,0.0,0.8535843667381683,0.0,0.0413208738406876,,,0.0,0.2040282050312353,0.4882213245866974,0.0,COC(=S)SSC(Cl)(Cl)Cl,2,2.223452112,COC(=S)SSC(Cl)(Cl)Cl
2010,0.4422539179528109,0.7601117426496435,0.0147667214315406,0.2848075722739313,0.4482160545532867,0.0244962839219488,0.0126435313409067,0.0112589689847476,0.3473051334542755,0.4020089079265803,0.0394734512273189,1.0,0.4877382663668489,0.3557694280533146,0.1977847448210174,0.9428211207458118,0.0059250464290919,0.5528787061407332,0.013397747885275,0.0,0.8556544390295253,0.0238257151526781,0.0113182814273715,0.2366741065466331,0.0855385818169762,0.0104719470304945,0.0348385797429254,0.4879529328087003,0.0,CC(C)Cc1cccc2c(CC(=O)O)cccc12,2,2.606234425,CC(C)Cc1cccc2c(CC(=O)O)cccc12
6973,0.4397626389973386,0.9378630320946572,0.00365407074566,0.0145681332206435,0.4120085155038243,0.0111922302880862,0.1437325671733206,0.0124236512185766,0.3514750812730213,0.3353590078647449,0.0277482026646801,0.9120956505705268,0.7035681178583457,0.3572277481549787,0.2378170612883888,0.8231187198351538,0.0054260711863822,0.5237444415074153,0.0274528115515166,0.0503200547011433,0.853145954667491,0.0125062767852494,0.0320537581500949,0.0732014124079753,0.0048356959214902,0.0060459814369954,0.2040017915881952,0.4882764307489823,0.0,CCOP(=S)(CCl)Sc1ccc(C)cc1,1,2.922029986,CCOP(=S)(CCl)Sc1ccc(C)cc1
5037,0.5732460343995915,0.7266041638888315,0.0398345177062095,0.2857877320906659,0.3152030065407961,0.0489925678438977,0.0058647866300138,0.028562969061988,0.3468337698395863,0.4228636491676839,0.0184810815636996,1.0,0.6904329266680664,0.3618835704353393,0.1733980251408842,0.9724145530638224,0.0242203520586436,0.5804991200480872,0.0361415922846213,0.0,0.8558311727434121,0.0,0.0280653872479735,0.0307370380080616,0.0239506741958061,0.0,0.0348563011375489,0.4878636912411972,0.1193538275523503,N[C@@H](CC(=O)O)C(=O)O,2,1.823157848,NC(CC(=O)O)C(=O)O
784,0.4417224448432701,0.7162276347795545,0.0199687246382549,0.3339394941383549,0.3218008835033396,0.0354247838441305,0.009129127648622,0.0115792732019162,0.3418388776525707,0.3989085510949417,0.0098403691026644,1.0,0.5930690893729846,0.358976014082165,0.2287010080165092,0.9584704747673914,0.0,0.3775121242614122,0.0181174907059858,0.0,0.8557654481259432,0.0198322841112567,0.0181171664036443,0.0659836393778577,0.0072535438822354,0.0095111279882747,0.0348200017631018,0.4879632427897366,0.0,O=Cc1ccc(CO)o1,2,1.702812961,O=Cc1ccc(CO)o1
12379,0.4395847445010103,0.704238132461978,0.016017735901344,0.2819743458980987,0.2677615743295912,0.0252681807945478,0.0063044242087625,0.0232360061678245,0.3524214299408412,0.2603297069392173,0.038263808228407,1.0,0.4939009570035041,0.3615582525436253,0.0904417643839736,0.9710148736584272,0.0,0.6903034375995827,0.0145327849715342,0.0289035036829259,0.7113703089182241,0.0,0.0113061349613485,0.0307370380080616,,0.0,0.0347445331471443,0.4882608702930807,0.0,CCC(O)CCO,3,1.017611677,CCC(O)CCO
9497,0.5959816083163598,0.7583150808562246,0.0263386052772224,0.2857944277006298,0.5338310400174429,0.0126340903972739,0.0109311698101357,0.0461924313648424,0.3491003471714294,0.4528209704957743,0.0389142321660431,1.0,0.5922674819342714,0.3574256743912917,0.1949261527275408,0.9509701286394108,0.0,0.4721377519081476,0.0238968409331728,0.164288744619897,0.8557102131581034,0.0563067039397873,0.0482250567897373,0.2380904803260675,0.036570050523222,0.0313235504705766,0.0348069055378523,0.4880100886597557,0.2365006742691474,CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(O)cc4)CC3)cc2)c1=O,2,2.186694838,CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(O)cc4)CC3)cc2)c1=O
7191,0.5749352791555908,0.7316015598559773,0.0085472792414735,0.1184756052757411,0.3897503728477042,0.011719501361781,0.135645144645054,0.0179688346908675,0.3548196271861652,0.3318064162120859,0.0103079165089854,1.0,0.6294361808769887,0.3570545779386192,0.2290284529856867,0.8493899215728739,0.0,0.5234724965581836,0.0168423699287009,0.024338748829441,0.8532407086767226,0.0167359490870049,0.0201380359658302,0.1096168434046578,0.0190096627068851,0.0182132843724369,0.1745016952286173,0.4882403937178222,0.0976191049733584,Cc1ccc(C2=NCOCS2)cc1,2,2.2861666940000003,Cc1ccc(C2=NCOCS2)cc1
1420,0.58157455434302,0.7452394127552181,0.0170787228567469,0.2681913601791992,0.4663582841025839,0.012180793724421,0.0660678673850715,0.0111470834149044,0.3472913098982611,0.4091765569161599,0.0279555612722805,1.0,0.6583976689395975,0.3569730508722268,0.2699831937118627,0.9486101045660228,0.0059970441622643,0.5107576296454409,0.0154954113611465,0.0957735596071948,0.9952008649676402,0.0231113592555256,0.0295872896028387,0.2301300914294242,0.0770862049367514,0.012091962873991,0.2040105781128082,0.485288401845466,0.0622832136149725,CC(C(c1ccc(Cl)cc1)c1ccc(Cl)cc1)[N+](=O)[O-],2,2.616552528,CC(C(c1ccc(Cl)cc1)c1ccc(Cl)cc1)[N+](=O)[O-]
4181,0.4405856738707161,0.7525465964120683,0.0146162829826401,0.2699871692468792,0.4542843749181031,0.0468780054471241,0.1358647303638948,0.0334085414249585,0.3490920841153537,0.418645612456843,0.0103079165089854,1.0,0.5938781137115006,0.3570510532082606,0.1977067678043944,0.8452623821657906,0.0,0.3765961016057296,0.0247876295325155,0.0,0.8541440124323613,0.0138140518913122,0.031129040148958,0.1236567018263269,0.0573109837035973,0.0045344860777466,0.1745121588828692,0.488168530943478,0.0,CCOC(=S)C=Cc1cc(OC)c(OC)c(OC)c1,2,2.44863865,CCOC(=S)C=Cc1cc(OC)c(OC)c(OC)c1
2419,0.5732457093416061,0.7342971866410146,0.0250677962746689,0.2717927494578334,0.2946672938135876,0.0244962839219488,0.0069422481466224,0.017366575494553,0.3472865496393905,0.4135752915505312,0.0294397524574623,1.0,0.5957476591818884,0.3609308611275761,0.1154319996156754,0.9680431368665612,0.0119220905913562,0.5841347625907432,0.0227438443993462,0.0,0.8556551964031079,0.0,0.0167986177569754,,0.0345428495674741,0.0,0.0348385380865604,0.4879529814897857,0.1331642536985974,CC(C)[C@H](N)C(=O)O,2,1.7677048830000002,CC(C)C(N)C(=O)O
10574,0.4392165398964729,0.7370260368583673,0.0091292385043251,0.0577985102431908,0.3354471008541629,0.0112639860736859,0.1356898090303805,0.0046648821566625,0.3523036395659071,0.4255193079219653,9.134120781371808e-05,1.0,0.8124738716851353,0.3607487519177598,0.4717058893562981,0.8486740472518596,0.0110929921398446,0.2757976401660825,0.0082828972180815,0.0,0.9948838228997584,0.0,0.0351849374500729,0.0298114743736508,0.0072535438822354,0.0,0.2040281945727609,0.4883559213924361,0.0,[O-][S+](/C(Cl)=C\Cl)/C(Cl)=C\Cl,1,3.505,[O-][S+](C(Cl)=CCl)C(Cl)=CCl
10181,0.5751890193831246,0.7728747669555422,0.0067143055088184,0.2820778262938481,0.4436396627689812,0.0,0.0118636438726243,0.0112953844715016,0.3548196992581361,0.3383364840901631,0.0573039725219291,1.0,0.4883603756271642,0.356495466558461,0.1895941287857313,0.9463971761944612,0.0,0.445298645363326,0.0060918446148596,0.1563022248114045,0.7172452602413931,0.0766565100577465,0.0145069833355426,0.2343679636958693,0.1055262482315027,0.0425087221286044,0.0176131194942003,0.5353100700175196,0.1606276611348717,Cc1ccc2c(c1)c1c3n2CCNC3CCC1,2,2.040861471,Cc1ccc2c(c1)c1c3n2CCNC3CCC1
766,0.5732461203200578,0.7264586420947674,0.0398345177062095,0.1180014443579638,0.350460179108956,0.0489925678438977,0.1356450161167377,0.0401939163616965,0.3468364987120855,0.4169561258317414,0.0090066018551187,1.0,0.7462345574252673,0.3625403561670852,0.1904824490038892,0.8493957805345219,0.0178471370204482,0.5823864836714987,0.045229072753722,0.0251673370741379,0.8558311968505841,0.0,0.034654303821854,0.0379734386122595,0.0160333704833553,0.0,0.1745016930856399,0.487863693665325,0.0982579328870848,NC(CSCC(=O)O)C(=O)O,3,1.253287307,NC(CSCC(=O)O)C(=O)O
13028,0.576378221245865,0.7557249656108479,0.0284130723094281,0.2287495690171297,0.4155351293277726,0.0,0.2091795200812052,0.0101390340728975,0.3490390876867861,0.4424405945195678,9.134120781371808e-05,1.0,0.712742524374197,0.3571564864406482,0.2907654679287866,0.9495846546631944,0.0,0.5424315001560931,0.0257789910382356,0.0,0.8556874201500531,0.0226520656457604,0.0308726799558444,0.0987670656754141,0.0790736641433735,0.01002312375419,0.5908965425708705,0.4880198781175837,0.240343120152813,Nc1nc(=O)c(Br)c(-c2ccccc2)[nH]1,2,1.919891632,Nc1nc(=O)c(Br)c(-c2ccccc2)[nH]1
9870,0.5886730035648278,0.746418013085349,0.014216433421089,0.3026773397336488,0.4681831463677411,0.0118621935246749,0.0107053926933844,0.0299931500910654,0.3491770464362703,0.3956158486317969,0.038731355634728,1.0,0.5661907790497063,0.3574514221722247,0.1970640374388685,0.9510929269715634,0.0,0.4729349032994432,0.0128984752429015,0.084386735490483,0.8556569526763049,0.0474544863416045,0.0274968649081827,0.1482395357029758,0.0479013483916122,0.0377135573254719,0.0348051557185779,0.4880206621538173,0.2027295473621471,CC1=NN(c2ccccc2)C(=O)C1=CN1CCCCC1,2,1.828253764,CC1=NN(c2ccccc2)C(=O)C1=CN1CCCCC1
7359,0.5743312003041605,0.7409768229788769,0.0208436429858073,0.3114917177147303,0.5205816355243392,0.0237243870493498,0.0113186795679565,0.0499134779961346,0.348879551749035,0.3487582512538096,0.0285147803335563,1.0,0.5655201434413173,0.3570206798543837,0.2025933109770617,0.9489561603897252,0.0,0.4758538107781081,0.0189112982884646,0.2734382826753511,0.8558186979432559,0.0409440733336262,0.0334351182739357,0.2532633287375428,0.0545250693246645,0.0299017672387887,0.0348148720122026,0.487971192799414,0.1507104573185673,O=C1CCc2cc(C(=O)CCN3CCN(c4ccccc4)CC3)ccc2N1,1,2.861487813,O=C1CCc2cc(C(=O)CCN3CCN(c4ccccc4)CC3)ccc2N1
6003,0.574725063121478,0.7443187103916021,0.0103050337496783,0.338780641552746,0.4183153245740636,0.0109284999221816,0.0110679239053628,0.0051008047451051,0.6192039156621766,0.3904242784821089,9.134120781371808e-05,1.0,0.5423743605900272,0.3572644883885587,0.2806611883879673,0.9501387570981008,0.0,0.397490795220985,0.0093496884035846,0.024338748829441,0.8557393550931186,0.0420438771743051,0.0138262297887884,0.1574986503712983,0.0479013483916122,0.0212466413784012,0.0348073022981496,0.4880125725241627,0.0867510341573855,c1ccc(-c2nc3ccccc3o2)cc1,2,1.813405278,c1ccc(-c2nc3ccccc3o2)cc1
8572,0.5784859383073615,0.9417863642719074,0.1434232664937943,0.0317841764516022,0.6652137978101501,0.1752400400241695,0.1360414354876189,0.1629401593625118,0.3449387329605379,0.4663453086756204,0.0145387629168595,1.0,0.7686833424011823,0.3568426020085268,0.2231253052745335,0.8461013239669092,0.0613111997487597,0.41642898976953,0.1421669869434815,0.2308962859158497,0.8563424703299936,0.0467260642932366,0.1908208384377631,0.3802456897671222,0.1604168837273496,0.015338868204671,0.1745799100126215,0.4878236837962098,0.2109838751622255,COCCOc1nc(Nc2ccc(C=Cc3ccc(Nc4nc(OCCOC)nc(N(C)CCS(=O)(=O)O)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)nc(N(C)CCS(=O)(=O)O)n1,3,1.978141656,COCCOc1nc(Nc2ccc(C=Cc3ccc(Nc4nc(OCCOC)nc(N(C)CCS(=O)(=O)O)n4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)nc(N(C)CCS(=O)(=O)O)n1
7766,0.5737029700388343,0.9361270874787314,0.0012826857222035,0.0245242413538165,0.3172101730276021,0.0,0.6410287287432277,0.0288450099742101,0.3524367860048479,0.2565246155983843,0.0483947592632376,1.0,0.5063863018080526,0.3672394413673587,0.1395070683047407,0.4901468463815973,0.0170663043761855,0.4930758311400006,0.001163772202367,0.0,0.7114871425105225,0.0,0.0201035791810676,,,0.0,0.1399353791739498,0.5357306785168713,0.1395831818791258,CN([SiH](C)C)[Si](C)(C)C,2,2.280012048,CN([SiH](C)C)[Si](C)(C)C
3832,0.9956564475161128,0.9381742134134806,0.017118311922247,0.2547957557168267,0.495913042234152,0.0225818538579053,0.0660274854427401,0.0149877504587259,0.3545013723164829,0.3652437523657084,0.0270204664596385,1.0,0.6902777889421261,0.357132752402452,0.2774521952800485,0.9494235224418462,0.0055595223406923,0.5024248928907716,0.0155313302562813,0.0463115495032625,0.9951926783431232,0.1656866084047437,0.0391281768952568,0.2095392080699477,0.0517037519942984,0.1039700540228332,0.2040017874596758,0.4132595719601978,0.1682000530612819,Fc1ccc(C2(Cn3cncn3)OC2c2ccccc2Cl)cc1,3,1.643139345,Fc1ccc(C2(Cn3cncn3)OC2c2ccccc2Cl)cc1
2908,0.5761345776848417,0.767424448059446,0.0138126249529879,0.2289916212606829,0.4685813560042581,0.0,0.2091795552996979,0.0097176174564247,0.3491061631524116,0.4273884951928868,0.0205244918101572,1.0,0.6182882037550533,0.3568728769031158,0.2744204265850826,0.9483064713358976,0.0,0.4834345132216089,0.0125321025125267,0.0195670613903706,0.8556885871631772,0.0407442262298399,0.0260627784005151,0.1937421682072655,0.1121246691134627,0.0140026465988907,0.5908965432132591,0.4880198704141998,0.133994425730692,Cc1cc(Br)ccc1-n1c(C)nc2ccccc2c1=O,1,3.137244627,Cc1cc(Br)ccc1-n1c(C)nc2ccccc2c1=O
8030,0.4422518834680944,0.7069455370200163,0.0147667214315406,0.2711905310079343,0.204328640270571,0.0244962839219488,0.135572778260455,0.0170744426346019,0.3472448454013676,0.4075365904009426,9.134120781371808e-05,1.0,0.7156880484790688,0.3638772684533569,0.2111943628683052,0.8507850207721758,0.0059250464290919,0.582781619269841,0.0273342791975718,0.0,0.8556534331849821,0.0,0.0165387673265194,0.0129087470659252,,0.0,0.1744982605090215,0.4879531210987746,0.0,O=C(O)CS,1,3.050535362,O=C(O)CS
4287,0.5751885417209543,0.7613546713381081,0.0219204655674102,0.2980182517279031,0.3917030890909427,0.0235625903194555,0.0660272236217232,0.0098415002797441,0.3490789995325025,0.5021600685778783,0.0100232456339795,1.0,0.7474926923902102,0.3573869862497547,0.2925051904704215,0.9506031409115802,0.0123942967625482,0.4257713439119486,0.0198882922361308,0.0219728006738215,0.8580558172412694,0.0498346981699555,0.0315446450459479,0.1017606829483459,0.0406773778846502,0.0165119767599663,0.2040017835815971,0.4877725469870114,0.1049287943310727,O=c1oc2ccc(Cl)cc2n1CO,2,2.300145306,O=c1oc2ccc(Cl)cc2n1CO
4822,0.441408832926712,0.7294938776174964,0.0147667214315406,0.0537045518855657,0.3203385613453064,0.0234012329711029,0.1357572005460383,0.0050092520023598,0.3473831282947258,0.4301968267260277,9.134120781371808e-05,1.0,0.653662099173727,0.3574732176433164,0.2342970672275576,0.8685873174068938,0.0079684140442456,0.5515895047984303,0.0218279125734092,0.0232060734928646,0.8536602061561746,0.0051802694592421,0.0179929158778232,0.0392661070671372,,0.0069812980203296,0.1650763722020419,0.4881533088494635,0.0,O=[PH](O)c1ccccc1,2,2.023853456,O=[PH](O)c1ccccc1
849,0.4422709970426866,0.7272268007074078,0.0104119242265286,0.2778296364666117,0.3680506981326965,0.0235816948864559,0.0075028021766122,0.0060968568336358,0.3417706806089878,0.3968166190237081,0.0584224106444807,1.0,0.4796836786201938,0.3604074540598261,0.1236183824113024,0.9653734870448368,0.0,0.4380587367555492,0.0094466694204486,0.0,0.8565486256714158,0.0,0.0121735609508857,0.0612533319278681,0.0145070877644708,0.0,0.0348392913839846,0.4879543677921815,0.0,C=COC(=O)C(CC)CCCC,2,1.59863493,C=COC(=O)C(CC)CCCC
8981,0.1275834129811448,0.9349753220672652,0.0,0.2619849144117162,0.2941765895923176,0.0,0.0081510030139334,6.257541731269304e-05,0.3524368514548647,0.2050200834017055,0.0606486974222533,1.0,0.3470092101810603,0.3599039068258612,0.0765445365016759,0.963043973419326,0.0,0.6803903475107118,0.0,0.0,0.5707742779053137,0.0,0.0,0.0129087470659252,,0.0,0.0020159633812773,0.7900678114387409,0.0,CC(C)CC(C)(C)C,2,1.38100275,CC(C)CC(C)(C)C
5310,0.5743309456006298,0.7404878302376559,0.0140857895049387,0.2981320791975086,0.5204695068327736,0.0118621935246749,0.0660275779450484,0.044067282195707,0.3491445560840087,0.3437383179788534,0.0190403006249754,1.0,0.5837004784053299,0.3568956060302718,0.2165414933335824,0.9483654143063226,0.0,0.4759954509139065,0.0127799428889567,0.2429827996343699,0.8556429823339526,0.0480956428310744,0.0333809188010757,0.2549092839119911,0.0384218177954503,0.0289664506554546,0.204001788809371,0.4880206496951146,0.1508636100023592,O=C1CCc2cc(/C=C/CN3CCN(c4ccc(Cl)cc4)CC3)ccc2N1,1,2.883,O=C1CCc2cc(C=CCN3CCN(c4ccc(Cl)cc4)CC3)ccc2N1
7305,0.5749344237716392,0.7459159889644819,0.0264177834082226,0.290789172164434,0.4463024447049237,0.0363584774466237,0.0109763087314331,0.0233874115422059,0.3472997973372129,0.4283212786265609,9.134120781371808e-05,1.0,0.6015874179334811,0.3572410403335792,0.2621150761828384,0.950036443374504,0.0117990747112911,0.5283451373178453,0.0239686787234424,0.027187367914746,0.8558268497812546,0.021916218546247,0.0240710476479922,0.1792032768367883,0.0556857392195269,0.0130272794573251,0.034843100793712,0.4879126422595575,0.0712260623516262,O=C(O)c1ccccc1N=CC1C=CC=CC1=O,1,2.683490117,O=C(O)c1ccccc1N=CC1C=CC=CC1=O
5313,0.5962168306848634,0.7602443161441258,0.0235634117856647,0.335383032841833,0.4468431754299961,0.0244962839219488,0.0109306028116898,0.0206616962840889,0.3491247012898374,0.4043374462635465,0.0103079165089854,1.0,0.6258663940087307,0.357249852764489,0.2072377136713593,0.9499978745955971,0.0058633814946676,0.4126886504241613,0.0213789263842244,0.1131121400236036,0.8556570449478655,0.0497485536512495,0.0324271150731466,0.1074203857780205,0.056942298091203,0.0277054043419211,0.0348064304618435,0.4880122303370864,0.2158995033233231,Cc1c/c(=N\C(=O)c2ccccc2O)n(C)n1C,2,2.226,Cc1cc(=NC(=O)c2ccccc2O)n(C)n1C
1987,0.574503933912428,0.7559088748542677,0.0561570894119044,0.2842834038751658,0.7062292444243725,0.0861229421631204,0.0115919435165571,0.094386362330667,0.346828102386079,0.4037395708027091,0.5219192313050218,1.0,0.4708952031011654,0.356873450604849,0.1150418311969204,0.9481961199339768,0.0177751392872759,0.5380805083080095,0.0509509527486934,0.2408725796885502,0.8560192973442994,0.0139770809258402,0.0606971051115405,0.0,0.0773238890375224,0.0045344860777466,0.0348789188527074,0.4878636938192681,0.0500978613938299,CC(CCCCCCCCCCCCCCCCC(=O)O)N(C)Cc1cc(C(C)N(C)CCCCCCCCCCCCCCCCCC(=O)O)cc(C(C)N(C)CCCCCCCCCCCCCCCCCC(=O)O)c1O,3,2.046375641,CC(CCCCCCCCCCCCCCCCC(=O)O)N(C)Cc1cc(C(C)N(C)CCCCCCCCCCCCCCCCCC(=O)O)cc(C(C)N(C)CCCCCCCCCCCCCCCCCC(=O)O)c1O
3493,0.4395821974963387,0.5084062396768333,0.016017735901344,0.094891727708569,0.2904098105702824,0.0252681807945478,0.1390721246533607,0.0353753433005971,0.3524253841525919,0.2562916490301616,9.134120781371808e-05,1.0,0.6459937053042618,0.3640638493896259,0.1631127690910215,0.8350377228215381,0.0,0.6906973348454252,0.0327077459097357,0.0503346741482759,0.711166725227213,0.0,0.0242482585298806,,,0.0,0.175367749905521,0.4882608549145574,0.0,OCCSSCCO,1,2.950195962,OCCSSCCO
12189,0.5911836134067217,0.7305985409423702,0.025835824145371,0.265370236327624,0.4266119426957873,0.0126340903972739,0.0660244612015273,0.0350429590366619,0.3418349419875396,0.3854237054329261,0.0469045206894423,1.0,0.6822593370567306,0.3607868283629102,0.1765009623779665,0.967417436440402,0.0,0.574024689868603,0.0234406709649611,0.0257235867297421,0.8586011814791753,0.054209580593894,0.0373543121406763,0.124025381601543,0.0406773778846502,0.0867426165376836,0.2040017837174252,0.485876361072587,0.2359975473985996,O=NN(CCCl)/C(O)=N/C1CC2CCC1C2,1,3.47134474,O=NN(CCCl)C(O)=NC1CC2CCC1C2
1703,0.5741638558677418,0.7482171063772335,0.0304123201171836,0.2967896493515932,0.5193070831477279,0.0353011962482369,0.0660275438481206,0.0508088821341898,0.3491458662490616,0.3948526554792098,0.0098403691026644,1.0,0.6365295838462386,0.3572250554899664,0.2056381069770553,0.9497953796108936,0.0,0.3865094885027971,0.0275928952425423,0.1410657601331251,0.8556760612423392,0.028730321180608,0.0451148707245167,0.231172757618626,0.0841173820100242,0.0214503453439761,0.2040017889619561,0.4880034301193402,0.1384230064031081,Nc1cc(OCc2ccccc2)c(C(=O)NCCN2CCOCC2)cc1Cl,0,5.41484304,Nc1cc(OCc2ccccc2)c(C(=O)NCCN2CCOCC2)cc1Cl
7168,0.5737758294345741,0.9425964171825214,0.1461786654526019,0.0307642061966817,0.6142996655181389,0.2113484438318373,0.1360208492513364,0.1600021835492972,0.3449568045162345,0.4671193619817353,0.102453453038611,1.0,0.7096842431062819,0.3574462517418037,0.2009389108143026,0.8450052531909532,0.1021040515795186,0.528058293710113,0.1416569386325675,0.0497618667987381,0.8556613774629519,0.0176865462444915,0.1381823671096791,0.3062338102055102,0.2091528672476638,0.012091962873991,0.174569770092032,0.487823683709362,0.0545123148192618,O=S(=O)(c1ccc(NC(C(O)C(O)C(O)C(O)CO)S(=O)(=O)O)cc1)c1ccc(NC(C(O)C(O)C(O)C(O)CO)S(=O)(=O)O)cc1,2,2.3901983,O=S(=O)(c1ccc(NC(C(O)C(O)C(O)C(O)CO)S(=O)(=O)O)cc1)c1ccc(NC(C(O)C(O)C(O)C(O)CO)S(=O)(=O)O)cc1
2942,0.5747671275580235,0.9349730653383276,0.0,0.2631019271539521,0.4571179892647585,0.011091493833384,0.0073412669719937,0.0325835591170405,0.3524241178680942,0.3661805091181881,0.1429506324291177,1.0,0.3895081028387113,0.360920529299692,0.0833209848963946,0.9680174963911168,0.0,0.5154514128018968,0.0,0.0,0.5707729002402573,0.0,0.0069893235393674,,,0.0,0.0175719885705937,0.5354107337504277,0.0657805187346534,CCCCCCCCCCCCCCCC[N+](C)(C)C,1,2.841377786,CCCCCCCCCCCCCCCC[N+](C)(C)C
11411,0.5763657049845039,0.9361528581064096,0.0129020764464854,0.1187238198019171,0.3360090477576718,0.0128832962891735,0.1356640619796452,0.0232397036576371,0.3523985387294452,0.2840283850373813,0.0307410671113289,1.0,0.5898481119876883,0.3600246150321352,0.1288886657671243,0.8490512838139043,0.0,0.6223798563276373,0.0207934483935274,0.0488566049944492,0.728851538964874,0.0,0.0180124385679018,0.0129087470659252,,0.0,0.1745026033244686,0.4877002165245536,0.1162946927714645,CSCC(=NO)C(C)(C)C,2,2.29746304,CSCC(=NO)C(C)(C)C
1885,0.5747396980960178,0.7298911439197513,0.0246323165541677,0.3157978512442999,0.445272034363916,0.0244962839219488,0.0109812129045453,0.0228503928576027,0.3491606632215469,0.3727338171011894,0.0095658209163945,1.0,0.6015004005722455,0.3572371334188679,0.2255298411580285,0.9499617170010496,0.0,0.5389689074627475,0.0223487365528636,0.0828510900923551,0.855647075107945,0.0176865462444915,0.0250488187707005,0.1579405789503702,0.0224909746425996,0.011453671630525,0.0348064113784778,0.4880122266777911,0.1391661875153614,O=C(NCCc1ccc(O)cc1)c1cccnc1,3,1.454895054,O=C(NCCc1ccc(O)cc1)c1cccnc1
12474,0.5737016870193299,0.93520993175204,0.0188285595518517,0.265702011416597,0.4386146305594535,0.0353011962482369,0.0112569125594627,0.019008545302206,0.3490083908543168,0.4642043423264333,0.0484803835295788,1.0,0.580240610663992,0.35698549225996,0.1817587005037748,0.9487175912904972,0.006048062309157,0.3878078682107734,0.017083026526104,0.0832601366526176,0.856642750976191,0.055133404979581,0.0253289430632489,0.0896593703181609,0.0701041921780055,0.0280963668963592,0.034841568750595,0.4879387171402042,0.0680610999631992,CNC(=O)Oc1ccc(C)c2c1OC(C)(C)C2,0,4.292409303,CNC(=O)Oc1ccc(C)c2c1OC(C)(C)C2
1198,0.5745832359500069,0.938922572686915,0.0184207921772006,0.2550542948451899,0.5134848003715365,0.0473072791171139,0.0114682928360213,0.0489335813259595,0.3491231988487765,0.442152876515575,0.0465286449380761,1.0,0.5289264976187742,0.3569764725917007,0.1802527647696907,0.9486996709788224,0.0114845687697843,0.4229416714059811,0.0167130619062157,0.0280895348853616,0.8565547925002779,0.0242894882532426,0.026144856221399,0.2172172380174737,0.0345428495674741,0.0296705165864011,0.0348413135889705,0.4879404159646583,0.0543775636033571,CC[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1,2,2.587684012,CC[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1
2093,0.996523129849338,0.9361524147486334,0.0113541439854312,0.2271271938581668,0.4386921848738423,0.032587057488373,0.2092179215876869,0.0101390340728975,0.3529959437989744,0.5010215954707155,0.0194215811479027,1.0,0.8713018763023513,0.3571214530070663,0.3925627506340258,0.9488252285896344,0.0119117249191058,0.5671871755913305,0.0103015391246565,0.0,0.9966166421217876,0.0534290731485759,0.048021325372148,,0.1578272880352551,0.012526341759891,0.5909052795949344,0.4131886250718333,0.1507269510614239,Cc1c(Cl)c(Br)c(Br)c2[nH]c(C(F)(F)F)nc12,0,4.2320011630000005,Cc1c(Cl)c(Br)c(Br)c2[nH]c(C(F)(F)F)nc12
1140,0.440413631787496,0.7051376834217603,0.0109622122369801,0.0512339063762719,0.382142839858776,0.0328512176329117,0.6409462177482823,0.0475619969421675,0.3524254269887918,0.5767856963727105,9.134120781371808e-05,1.0,0.735693504692815,0.3640721566116776,0.2245534520444235,0.4914257805271139,0.0094566602305212,0.4899069222614957,0.0099459420628221,0.0771707601892265,0.853933930601797,0.0,0.0441263614227662,,,0.0,0.2040193615457907,0.4882797919921304,0.0,ClCCO[SiH](OCCCl)OCCCl,1,3.148751983,ClCCO[SiH](OCCCl)OCCCl
11011,0.5740435814058358,0.7051373839614267,0.0012826857222035,0.331460935508723,0.3345352372290951,0.0,0.0084126429714128,0.0248638098914518,0.3415600831135748,0.2471409764518433,9.134120781371808e-05,1.0,0.4514664674576599,0.3596673503270666,0.1327158901500119,0.961965202787776,0.0,0.5515016155295669,0.001163772202367,0.0858951583658691,0.7118617011086029,0.0,0.0070940355396985,,,0.0,0.0175023299630733,0.5355850241543789,0.1335320464405542,C=CCN(CC=C)CC=C,2,2.12459918,C=CCN(CC=C)CC=C
6875,0.5815888234823328,0.7522817249238792,0.0300560185276826,0.3102450201111913,0.5077654574708127,0.035762488610877,0.0110837830830847,0.0434449670067521,0.3472590150284528,0.4406332996959624,0.0095658209163945,1.0,0.6349245103617633,0.3572314724256293,0.2203288906406712,0.9499480562160312,0.0048868076169572,0.4158339646967238,0.0272696251863292,0.0817094840792222,0.995201737193447,0.0228489819902946,0.0451978664522478,0.2436956603210057,0.0940485987990575,0.0112819549522427,0.0349608428850332,0.485286175322238,0.1569638840614942,CN(C)CCCN1C(=O)c2cc([N+](=O)[O-])ccc2Oc2ccccc21,2,2.305334831,CN(C)CCCN1C(=O)c2cc([N+](=O)[O-])ccc2Oc2ccccc21
2625,0.5732581301218425,0.9354255224161936,0.028021140560977,0.2677399956316761,0.4624676348778921,0.047020697610018,0.0071186457580464,0.0316002493311324,0.3473144805521505,0.4632031753258443,0.113866646677003,1.0,0.5378892034995253,0.3609988954757255,0.1204440707150389,0.9683693866909094,0.0117922654643389,0.4322519889201831,0.0254233939764012,0.0280895348853616,0.8565732568375232,0.0261477517557235,0.0312001803531996,0.0465658979710749,0.0048356959214902,0.0178767317879835,0.0348453815785766,0.487921589704557,0.0529944550567924,CCCCCCCCCC1(C)OCC(COC(N)=O)O1,2,1.981,CCCCCCCCCC1(C)OCC(COC(N)=O)O1
8288,0.5754792330684368,0.72711106500371,0.0164571745283952,0.2289969870025438,0.3991271023165578,0.0238309007783555,0.2091795121803845,0.0255892440573277,0.3491095336560062,0.4123234564852781,9.134120781371808e-05,1.0,0.7094303708718785,0.3574506271642881,0.226017866497341,0.9507010962773952,0.0,0.5362160691942304,0.0149314847075303,0.0752798477275546,0.8557259133309731,0.0125062767852494,0.0312110904171419,0.0812565659805728,0.0140064392381388,0.0060459814369954,0.5908965424442113,0.4877040250254749,0.1807182631675936,CON(C)C(=O)Nc1ccc(Br)cc1,2,1.982108677,CON(C)C(=O)Nc1ccc(Br)cc1
6656,0.5762975565909725,0.7596933493281085,0.0246243987410677,0.119061712343367,0.4296674266102747,0.0,0.13564170824372,0.0281612849435632,0.3548292474647655,0.3911879373343474,9.134120781371808e-05,1.0,0.7452703985377326,0.3573379024866535,0.293824162631955,0.8512074443388958,0.0,0.5530747982742676,0.0324850487599001,0.0286317194552897,0.7165975360145534,0.0375179402973123,0.0464204439371218,0.0853151852233846,0.0737783374074686,0.0249777218786569,0.2040017869126042,0.5351930256154538,0.39710695530067,Clc1ccc2nsnc2c1NC1=NCCN1,2,2.626200029,Clc1ccc2nsnc2c1NC1=NCCN1
12266,0.4423421011329724,0.7539052779302524,0.0140659949721886,0.323646947804998,0.426503919125178,0.0353011962482369,0.012377370579048,0.0199628429480521,0.3490395131464788,0.455956355323126,9.134120781371808e-05,1.0,0.5389560385386571,0.3559627620617361,0.2342109351082282,0.9437468595224744,0.0,0.3937462117117178,0.0127619834413893,0.0235634225427433,0.8565393716681353,0.0220989586662641,0.0186355773088201,0.1596585347940982,0.0391923478606474,0.0112819549522427,0.0348429723162593,0.487934194657478,0.0,COC(=O)COc1cccc2ccccc12,2,1.887769968,COC(=O)COc1cccc2ccccc12
12314,0.5769746291507538,0.7124719653075001,0.017834874007799,0.3209613622577767,0.3994961560111277,0.011719501361781,0.0106933358610556,0.0133573699008581,0.325253081247112,0.3405371053054975,0.0197823962175663,1.0,0.5740753193163894,0.3574388184354777,0.1864473229167846,0.950991098052229,0.0,0.3794098197882164,0.0161814622582209,0.0535126528546587,0.853598978217744,0.0103605389184842,0.01890450109826,0.0882764107002017,0.0048356959214902,0.0060459814369954,0.0347526315604315,0.4882402891532212,0.1664785203223361,CCOc1ccc(NCCC#N)cc1,2,1.616557703,CCOc1ccc(NCCC#N)cc1
11269,0.574836420412965,0.7371371669647997,0.0391219145272075,0.3032509948710836,0.5650148521428582,0.0474487740986997,0.0114149030362258,0.0473375451043566,0.3488703321185735,0.4053200479210006,0.0853616585850416,1.0,0.5935159498666174,0.357024752593035,0.1984578614981288,0.9489932561648085,0.0,0.5346777606683292,0.0354950521721951,0.1632043754800409,0.8562042028611851,0.0310816167554526,0.0517979067185307,0.3526137254108211,0.0699807011696485,0.012091962873991,0.0348347120946477,0.4879697524981634,0.1514950752909371,O=C1CCCCCN1C(=O)Nc1ccc(Cc2ccc(NC(=O)N3CCCCCC3=O)cc2)cc1,2,2.238642489,O=C1CCCCCN1C(=O)Nc1ccc(Cc2ccc(NC(=O)N3CCCCCC3=O)cc2)cc1
2095,0.9965966647550812,0.9361518284815192,0.0113541439854312,0.2286859662896483,0.4278298645993056,0.0434494099844974,0.2091795221710994,0.0101390340728975,0.3530514513518751,0.5011100244265679,0.009205005846731,1.0,0.8455822906063832,0.357352406343051,0.4074137497685,0.9502258797201724,0.0176858145172782,0.5739112599275608,0.0103015391246565,0.0265388823119662,0.996664459244232,0.0503355446142821,0.0480672900202549,0.042623743686067,0.1100425340609896,0.0135230294167005,0.5908965428145522,0.4131277167127695,0.1602667219631466,Fc1cc2[nH]c(C(F)(F)F)nc2c(Br)c1Cl,0,4.600022357,Fc1cc2[nH]c(C(F)(F)F)nc2c(Br)c1Cl
6439,0.5818523420533108,0.7520954871310357,0.0507135929056394,0.2286970850373004,0.4965430537050834,0.0489643850997967,0.2092162623526978,0.0214607373010279,0.3468509028416933,0.5054588809471,9.134120781371808e-05,1.0,0.7989529470870678,0.3572485926353682,0.3496329905855299,0.9493577698846416,0.0210640505901677,0.5030720147662738,0.0460121046676604,0.0265388823119662,0.9953584246473156,0.0292422258722543,0.0672726798231474,0.1642623494785089,0.0798881359400278,0.0097704595929938,0.5909052779493524,0.4852275401719662,0.1584607337659724,O=[N+]([O-])c1ccc(ON=Cc2cc(Br)c(O)c(Br)c2)c([N+](=O)[O-])c1,2,2.622328965,O=[N+]([O-])c1ccc(ON=Cc2cc(Br)c(O)c(Br)c2)c([N+](=O)[O-])c1
2423,0.6090306955048506,0.9380068743794382,0.0803103782735208,0.1172001447292855,0.5557351265486933,0.0844364562550285,0.1357236441047273,0.1075551379634482,0.3468476428999886,0.4455820971603406,0.0329927006170975,1.0,0.7971710872250733,0.3587595284296953,0.2357079375788204,0.8492847674787708,0.0405904669633552,0.5214206252406122,0.1001275120777284,0.13743750132568,0.856247095769932,0.135482743853075,0.108002173883477,0.112607128393436,0.1146572665260873,0.0988742682305698,0.1745194866401299,0.4878636934609913,0.2675684648602629,CO[C@@]1(NC(=O)CSCC(N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21,3,1.539567017,COC1(NC(=O)CSCC(N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC21
7001,0.442155878273565,0.9390099304212446,0.0140659949721886,0.0296149562134036,0.4349977293115799,0.0336788742236962,0.1357859194018835,0.0134201716986649,0.3252486692443092,0.4476768013568327,0.0205244918101572,0.8497614173784146,0.580240610663992,0.3565896259738952,0.1940619937156544,0.868188394375497,0.0075394442534882,0.5366472627351198,0.0162856270541118,0.0,0.8546006067747756,0.0044862449501523,0.026757534863475,0.0661465925521556,0.0036267719411177,0.0069812980203296,0.1650809688863235,0.4881260789711714,0.0,C#CCOP(=O)(OCC(C)C)c1ccccc1,2,2.623679925,C#CCOP(=O)(OCC(C)C)c1ccccc1
9103,0.5749617379338823,0.7565884011011376,0.011651061976682,0.2869884636983481,0.413519579696058,0.0118621935246749,0.0113039406147767,0.0062086952830543,0.3413561183412114,0.3666484703489767,0.0584224106444807,1.0,0.516419913669697,0.3569513125894311,0.1749573564866259,0.9486481233031236,0.0,0.5611394802302284,0.0105709308381674,0.0,0.8556953906209973,0.0111366982474116,0.0122760384675243,0.1045079072294972,0.0823457121221682,0.0052359735152472,0.0348054571582985,0.4880189982559343,0.0822093568938297,CC(C)c1cccc(C(C)C)c1N=C=O,2,2.157655925,CC(C)c1cccc(C(C)C)c1N=C=O
7727,0.5740667074144061,0.9377538088674976,0.0288643876561293,0.2671606848397211,0.4754642855999776,0.0590255832975868,0.0660692166985672,0.0305687183017883,0.3488891232592995,0.4873387187088391,0.0287893285198262,1.0,0.7334668601857132,0.3574456249388135,0.2790081616100483,0.9507687730543424,0.0233960125736091,0.4144827768205806,0.0261884664427721,0.0439456013476431,0.8570521521890805,0.0668562974208263,0.0497552185974592,0.1061193498788177,0.0726009971074857,0.0192263024062942,0.2040105795132016,0.4878613847487418,0.0661480331020326,CCOC(=O)C1(C)OC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O,2,1.86810736,CCOC(=O)C1(C)OC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O
11737,0.5744895748324417,0.9356382834340172,0.008008867950672,0.2533426560103149,0.3366353679160727,0.0237255842306579,0.0041772585410404,0.0428992999096363,0.3524235959698514,0.3611305227295624,0.0307410671113289,1.0,0.4775971754208072,0.3635050165652589,0.077636340185729,0.9812131428025036,0.0,0.5265272129587226,0.0072663924857671,0.0,0.7110140185046191,0.0,0.0130878195552492,,,0.0,0.0347353066981158,0.4883122344781846,0.1396568294726752,CC[N+](CC)(CC)CCO,2,2.165107753,CC[N+](CC)(CC)CCO
7507,0.5958593523734563,0.7607345376804802,0.0241136997961163,0.2287443560085112,0.4154975432506111,0.0,0.2091795201939027,0.0099495211309335,0.3490765450186699,0.4406302798809891,9.134120781371808e-05,1.0,0.712742524374197,0.3574503510943005,0.2907654679287866,0.9510907123947372,0.0,0.5020619853716727,0.0218781990265979,0.0,0.855688781125328,0.0226520656457604,0.0316654499401216,0.0945415927769249,0.0456588129002588,0.010122882129478,0.5908965425708899,0.4880197600152656,0.2504154268614472,Nc1cnn(-c2ccccc2)c(=O)c1Br,3,1.495622685,Nc1cnn(-c2ccccc2)c(=O)c1Br
11509,0.5763665542147776,0.7385384564297425,0.019659929927354,0.344411881918831,0.3722492970470132,0.0247454898138484,0.0109562931682,0.0169465623252922,0.3491389262923442,0.3664328718801029,0.0103079165089854,1.0,0.6156990018455409,0.3572338978492879,0.2262848808862381,0.9499575240061504,0.0,0.5394843449069346,0.0178373233239345,0.024338748829441,0.8556471706502102,0.0051802694592421,0.0175963384216206,0.0759714242132235,0.0345428495674741,0.0069812980203296,0.034807179574751,0.4876942116927794,0.0959720035674917,CC(=NO)C(=O)c1ccccc1,2,1.585290426,CC(=NO)C(=O)c1ccccc1
3720,0.5751718562940396,0.7731798082856169,0.0271303865872246,0.2981316472401484,0.5082130720779968,0.0480779788084048,0.066027512893703,0.0290344492883238,0.3472354757447651,0.405961095620225,0.0197823962175663,1.0,0.6363139640189709,0.3566199616889194,0.2605224282221391,0.946982226675663,0.0059250464290919,0.3751471440101623,0.0246152188358685,0.0947845238820134,0.8558603626351031,0.0658383946580312,0.0369536051618281,0.277642587847788,0.1628460608695784,0.0317340189861134,0.2040017882198938,0.4879089307790899,0.0564501822268757,COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1,0,4.775480589,COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
4403,0.5911438331395245,0.9361161856327568,0.0129337476988855,0.2683399329569509,0.3172300628784703,0.0,0.006781100109947,0.0173412231753496,0.3418259490004021,0.2424255817364384,0.0491308074672149,1.0,0.5629929511827954,0.3610534519121007,0.1033670546661744,0.9688108063169076,0.0,0.5593565387740269,0.0117347030405344,0.0286317194552897,0.8586002490774922,0.0,0.018632216249599,,,0.0,0.0349000358436239,0.4858770218835018,0.2713656661905917,CCN(N=O)C(C)(C)C,2,1.91046098,CCN(N=O)C(C)(C)C
1123,0.5746924748117122,0.937524851295216,0.0296561689661315,0.2665937428077967,0.477099062702747,0.0588828911346929,0.0066764879118631,0.079416138070841,0.3489243594951398,0.4029906612286195,0.0659350290728228,1.0,0.6190452617846637,0.3611604246870706,0.1616619166895859,0.9691985091920508,0.005497857406268,0.4992118985499725,0.0269068443454679,0.0,0.8559316688734653,0.1016455573613152,0.0454338770222044,0.0945963298373708,0.035608453452366,0.0405383401487324,0.0348257472978009,0.48797129172525,0.1302543984484643,CC(CN1C(=O)N(CC2CO2)C(C)(C)C1=O)OCC1CO1,2,2.219437525,CC(CN1C(=O)N(CC2CO2)C(C)(C)C1=O)OCC1CO1
7415,0.9956562666627068,0.7401811659507892,0.0,0.112656366958272,0.4760747542152115,0.0108623524961243,0.4200408278353051,6.257541731269304e-05,0.3544937931929291,0.3410045435262306,0.0197823962175663,1.0,0.5696414010191287,0.3569938174141888,0.2958279852142458,0.8449911698695008,0.0,0.5843535370556466,0.0101434959860634,0.0863808835487221,0.995192319205316,0.0446673610036132,0.0185851899616491,0.2716264613343754,0.0812581979256725,0.038097052634218,0.9999563739304508,0.4132596600412179,0.0,Cc1ccc(I)cc1Cc1ccc(-c2ccc(F)cc2)s1,2,2.171466452,Cc1ccc(I)cc1Cc1ccc(-c2ccc(F)cc2)s1
4645,0.5911790771724299,0.7042768306850075,0.0129337476988855,0.3102018696607005,0.2920513742951754,0.0,0.0059133197398816,0.0188663926745417,0.3418100538058053,0.2311178084402174,0.0292568759261472,1.0,0.5808098562297673,0.3618998790882948,0.1046566989443607,0.9728430444179008,0.0,0.5595757696963821,0.0117347030405344,0.0594635723931046,0.858599809263789,0.0,0.0184781292982246,,,0.0,0.0349000331933336,0.4858770124941822,0.3022776320493204,CCCCN(C)N=O,1,2.9511282060000004,CCCCN(C)N=O
5330,0.4424264443445878,0.9378639277834478,0.0213741364635087,0.0212425318285529,0.4201744452447546,0.0571583857507147,0.1429065954242678,0.0266416410887282,0.3489902926301139,0.4688954290103447,0.0307410671113289,0.872618344154207,0.671189199053493,0.3592305469396435,0.171387099024213,0.8269888414446335,0.01259383917302,0.409452138385718,0.0344426285447459,0.0516521273234071,0.8565771100293159,0.0,0.0445495354396101,0.0268512759476997,0.0072535438822354,0.0,0.1748346619655802,0.4879120527699512,0.0,CCOP(=S)(OCC)O/C(C)=C/C(=O)OC,0,6.282,CCOP(=S)(OCC)OC(C)=CC(=O)OC
9782,0.5911801713918787,0.7042760176328832,0.0165878184445456,0.3432491872296836,0.2677615743295912,0.011719501361781,0.000275932611563,0.0262416662641774,0.3418099960908245,0.3155753263434329,9.134120781371808e-05,1.0,0.6715135213609091,0.367078904855011,0.121006508453052,0.9983138304110256,0.0,0.5120799045311686,0.0150500170614751,0.061935490103266,0.8586060845140013,0.0,0.024493114017201,,,0.0,0.0349007564202538,0.4858764076931402,0.3435795384933742,COCN(C)N=O,2,2.172390235,COCN(C)N=O
10849,0.5815798719710406,0.7404257158801496,0.0310338684455353,0.3372576403120582,0.3730193248144351,0.0239002950862021,0.0107013253335238,0.0122266648788392,0.3473346639007801,0.4405847794197643,9.134120781371808e-05,1.0,0.7020561006895641,0.3574101201631916,0.2190072029526152,0.9509001892763626,0.0048868076169572,0.3786097702465459,0.0281568218961584,0.0265388823119662,0.9952009421565876,0.01366484520812,0.030157233858893,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.0349594971436571,0.4852873953154271,0.1968283827276142,COc1cc([N+](=O)[O-])ccc1N,2,1.997815333,COc1cc([N+](=O)[O-])ccc1N
4670,0.5749633505357934,0.7592628789919323,0.0468259466735287,0.0948952675350478,0.4959654568635747,0.0252681807945478,0.1390724109897488,0.0204632583751212,0.3524454746090387,0.362116137856,0.0568168741161731,1.0,0.6775087786183766,0.3578659711209517,0.2040047864392272,0.8350370597190712,0.0,0.5359543321039939,0.0606598301036259,0.2104949813548028,0.7156165728476857,0.0333500714273318,0.0500371442409742,0.1673199037417133,0.1048788552505117,0.0070247956250888,0.1753677644968796,0.4882607458254904,0.1948603433502132,Cc1ncc(CSSCc2cnc(C)c(O)c2CN)c(CN)c1O,2,1.897570218,Cc1ncc(CSSCc2cnc(C)c(O)c2CN)c(CN)c1O
6343,0.4422895666002635,0.7267226665749627,0.0184207921772006,0.2929164852917473,0.3859468873403564,0.0362157852837298,0.0660272404250001,0.0174293772923597,0.3473104078579344,0.4484697898594311,0.0193148488112453,1.0,0.6428694789338636,0.3574603309589044,0.2439587467259306,0.95090336740191,0.0119837555257806,0.3950745406617758,0.0167130619062157,0.0219728006738215,0.855680233382669,0.0125062767852494,0.0236979605082859,0.0811340319540888,0.0349164124699611,0.0060459814369954,0.2040017835352489,0.487937038195992,0.0,CC(Oc1cccc(Cl)c1)C(=O)O,2,2.427315127,CC(Oc1cccc(Cl)c1)C(=O)O
7874,0.5741402169575129,0.5136774282985921,0.0348898434252459,0.3105139928422228,0.4280113563803355,0.0,0.0053742698007975,0.0529905461602676,0.3524254231372976,0.2225084103002955,0.0379892600421372,1.0,0.4860392813002727,0.3626173198762287,0.0849983753670927,0.9765824694832844,0.0,0.6552640239650629,0.0316553222822865,0.0,0.5701226744429772,0.0,0.031150201090718,,,0.0,0.0174913992493871,0.5356427900697679,0.344908643606421,NCCCNCCCNCCCNCCCN,2,2.394,NCCCNCCCNCCCNCCCN
1064,0.4394289860915807,0.7621084202836436,0.008008867950672,0.2880185968362812,0.3579782619818704,0.0126340903972739,0.0661687067876729,0.0052246875684245,0.3542251174618505,0.3899274871164584,9.134120781371808e-05,1.0,0.6773267710175535,0.357449377568719,0.465133191278917,0.9504016291538327,0.0,0.6372839010388351,0.0072663924857671,0.0,0.712230457518017,0.0199388664451215,0.0289668010376395,0.0392661070671372,0.088255949006193,0.0039269801364354,0.2040281739074425,0.4883122333206023,0.0,Oc1c(Cl)cc(Cl)c(Cl)c1Cl,1,3.219159603,Oc1c(Cl)cc(Cl)c(Cl)c1Cl
1228,0.5740533242383605,0.7413412453284609,0.0197034778994041,0.3335008175143479,0.423972382785273,0.0362157852837298,0.0109299576457223,0.0365685932919509,0.3491294684374283,0.3951106230150878,0.0205244918101572,1.0,0.5810252125295093,0.3572409202077768,0.170035735159356,0.9499255368136827,0.0,0.3804182643796336,0.0178768341085828,0.0816021877400204,0.8556699859762322,0.01366484520812,0.0250220526670133,0.1117804136201414,0.0426752498792811,0.0052359735152472,0.034808790158613,0.4880043656405051,0.0822859838290644,CCN(CC)C(=O)c1ccc(O)c(OC)c1,1,3.161313542,CCN(CC)C(=O)c1ccc(O)c(OC)c1
2702,0.5741204987379456,0.7272670451603757,0.0195609572636037,0.1183043821524376,0.4587767627171273,0.0237243870493498,0.1356843206118926,0.0470872386783405,0.348879384874803,0.3650677426191947,0.0511742177136724,1.0,0.6021352589616649,0.3613068451327783,0.1401821159748129,0.8492839473912804,0.0,0.5106356303762032,0.0359224870242991,0.1362298325141451,0.8558207560918994,0.0,0.0384403534721998,0.0694498054262532,0.0154739299563661,0.0,0.1745105843168901,0.4879709222272335,0.1293202764480065,CCN(CCNC(=O)SCC(C)C)C(=O)SCC(C)C,2,2.0728912630000003,CCN(CCNC(=O)SCC(C)C)C(=O)SCC(C)C
7373,0.5747350808736196,0.7493539566322845,0.0258160296126209,0.1126680795248631,0.4380748575603722,0.0235816948864559,0.1358735190602832,0.0182594723373617,0.3473353863263193,0.3899939705822541,0.0103079165089854,1.0,0.6831856935232908,0.3572553591246367,0.2453449096945294,0.8450404660066982,0.0058633814946676,0.3761187226346466,0.0335662075034571,0.0,0.8556590165845283,0.0380390373388525,0.0312064620566739,0.0918501771503196,0.0988467927540311,0.0358496651746949,0.1745125509879924,0.4880089969586575,0.1375066718465661,COc1ccccc1-c1nc(C)c(C(N)=O)s1,3,1.491898976,COc1ccccc1-c1nc(C)c(C(N)=O)s1
10855,0.5741044741931758,0.9354232530416312,0.02182149290366,0.2609828294696422,0.3406086802784733,0.0118621935246749,0.0076569882522335,0.0117585555306591,0.3473458951638875,0.3916509834959323,0.0563790003980231,1.0,0.5696616984298363,0.3610439947142561,0.1227524505913168,0.9687468785791428,0.0059863973747327,0.5829849253646762,0.0197984949982938,0.0242314524902392,0.8556441275347029,0.0122566491390155,0.0176805153970914,0.0149057371868254,,0.0408103746997196,0.0348052328131982,0.4880204167360533,0.2270477326133334,CC1(NC(N)=O)CCCC1,2,2.073724459,CC1(NC(N)=O)CCCC1
413,0.5742389779420962,0.9363681008946624,0.0221065341752607,0.2688146471616561,0.4785623573662623,0.0471633897729119,0.0660274178891869,0.0436111708647743,0.3488766753216805,0.4383826951982654,0.0477382879369879,1.0,0.6209018188437035,0.3574603084717307,0.1846055693453304,0.9509035445635996,0.0114845687697843,0.3954448301691633,0.0200571110432642,0.1117260414348131,0.85662879043049,0.0125062767852494,0.0372102235772201,0.1048214120172702,0.0162339330075551,0.0060459814369954,0.2040017870613218,0.4879088710637712,0.056175287515716,CN(C)C(=O)CCCOC(=O)C(C)(C)Oc1ccc(Cl)cc1,2,2.120293155,CN(C)C(=O)CCCOC(=O)C(C)(C)Oc1ccc(Cl)cc1
10121,0.5956559497341176,0.74091728060526,0.0293236208159306,0.3155038677967959,0.4914012546164309,0.011719501361781,0.0111381856810651,0.0551457648457671,0.3253646413552632,0.3782512165298237,9.134120781371808e-05,1.0,0.6000204747517385,0.3571235055545524,0.2123674923179844,0.949489918688175,0.0,0.496099819671131,0.0266051256263357,0.1388656266505999,0.8532406629926134,0.0234376354882144,0.0402875943440137,0.1687538040083682,0.0426752498792811,0.0200574433753778,0.0347525896857913,0.4882401300434469,0.275360406404625,N#Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1,2,2.490482409,N#Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1
2574,0.5755812447670314,0.9378822865620348,0.0202418891902056,0.0242832556944518,0.4130075299724457,0.034206145297391,0.139154854824917,0.0440164996708038,0.3513564022907204,0.4574525998354072,0.0295314241124171,0.8641787252064657,0.7277111100725486,0.3624353885629861,0.1616036863044687,0.8417353043762624,0.0066715834648809,0.4152550279276229,0.0309764551642391,0.0597353566207408,0.8542582020986413,0.025165482069133,0.0460084396273855,0.0277427029091172,0.0072535438822354,0.0174748457620926,0.1745780058780237,0.4881084706942576,0.1740765456616722,CCN1CC(C)O/C1=N\P(=O)(OC)SC,0,6.402,CCN1CC(C)OC1=NP(=O)(OC)SC
4337,0.1288462316618548,0.7395890344761064,0.0,0.0853260539863613,0.3497853476899203,0.0,0.1405043303393336,0.0106767430508931,0.6622689297246165,0.2632351037409066,0.0440082589745985,1.0,0.5613946465558491,0.3608097057302348,0.2405845702039845,0.8292348332851435,0.0,0.7058237113507561,0.0272624414073022,0.0459344071832255,0.4510250564794615,0.0875412673214383,0.0202912715254856,0.0912074114891395,0.0615483608011545,0.2616883768028974,0.1757304903338639,0.7914828204518611,0.0,C1CC2CC1C1SSSC21,1,2.802449879,C1CC2CC1C1SSSC21
4487,0.5769896862080037,0.9368678079016506,0.0119836101268829,0.2588008463462092,0.5828130669258533,0.0,0.0126607946222757,0.049665044365591,0.3253898216032302,0.3397889777696558,0.1087631915577485,1.0,0.450736911272213,0.3558357303497725,0.1579812881974761,0.9431506892702688,0.0053748415262029,0.5033508595504917,0.0108726495572996,0.1717903167317382,0.7231078360192972,0.0208601163312768,0.0205156452336323,0.3519702392237376,0.0473203689815371,0.0112819549522427,0.0177835908090507,0.534872789698054,0.0990176735763731,CC(C)=CCN(CC=C(C)C)CCC(C#N)(CCN(CC=C(C)C)CC=C(C)C)c1cccc2ccccc12,2,2.817751244,CC(C)=CCN(CC=C(C)C)CCC(C#N)(CCN(CC=C(C)C)CC=C(C)C)c1cccc2ccccc12
7281,0.5740473270542579,0.7419270622893572,0.0226568221857123,0.2784391445621182,0.55330323214723,0.058740198971799,0.0114196357587835,0.0581216737035435,0.3490880604210389,0.426172542609649,0.0857274116476717,1.0,0.5361390426939231,0.3569965508548668,0.1696929319787287,0.9487970372929538,0.0,0.3750087350246056,0.0205563836856378,0.0528631719455289,0.8565857342524683,0.0365147320579446,0.0388270441893398,0.3149399382179091,0.0919195682783858,0.0215791241667279,0.0348470792524954,0.4879209473238595,0.041923505869645,COc1ccc2c(c1)CCC(N(CCCCOC(=O)c1ccc(OC)c(OC)c1)C(C)C)C2,2,2.471058228,COc1ccc2c(c1)CCC(N(CCCCOC(=O)c1ccc(OC)c(OC)c1)C(C)C)C2
10035,0.5760809230528185,0.7287898529866785,0.0357924741186484,0.3424639817776486,0.4230153299351668,0.0471633897729119,0.0076089578190908,0.0360107812221534,0.3485111144135557,0.5000299158358276,0.0103079165089854,1.0,0.7078370557365538,0.3601465800188794,0.2116353811149031,0.9645981566630633,0.0117884279237596,0.3930355386902677,0.0324742730913596,0.0265388823119662,0.8567024665436844,0.0103605389184842,0.044379709726312,0.0559789128684531,0.0349164124699611,0.0036275888621972,0.034848400671316,0.4879030359481018,0.2366927555998958,CCOC(=O)C(=O)Nc1cc(OC)ncn1,2,2.148456117,CCOC(=O)C(=O)Nc1cc(OC)ncn1
377,0.5735988542197845,0.9359771271143826,0.0266869890536233,0.0268558056137321,0.4665599048775152,0.0657024352658235,0.6410020443602602,0.0742182395218226,0.3524253666748673,0.516838438615774,0.0368774766619632,1.0,0.6168486817052208,0.3626719426690019,0.1414524771502011,0.4907661722540924,0.0174783109829001,0.4801120776260471,0.0242129272103589,0.2395047246356883,0.8543986328186616,0.0,0.0589076784760556,,,0.0,0.1399335727675509,0.4881956471758261,0.0595407864836191,CO[Si](CCCNCCC[Si](OC)(OC)OC)(OC)OC,2,1.910208814,CO[Si](CCCNCCC[Si](OC)(OC)OC)(OC)OC
2048,0.9961782038267402,0.9386699926692512,0.0067578534808685,0.2487325856048249,0.3369146361717021,0.044449251013048,0.0662978354977643,0.0159861168350589,0.3489929063984332,0.4895025674539046,0.0148012218569907,1.0,0.7386287392157364,0.3625217415325955,0.4640150408762598,0.9745419198198598,0.015635287071713,0.5561179880426462,0.0061313553995079,0.0,0.9959662198189452,0.0,0.038877634880278,,,0.0,0.2040224541402746,0.413166607352167,0.0,O=C(C(F)(F)Cl)C(F)(Cl)Cl,1,2.890735685,O=C(C(F)(F)Cl)C(F)(Cl)Cl
2811,0.5752695705144684,0.9378628579795588,0.019671806647004,0.0212428395147388,0.4236851404644688,0.0335766908642588,0.142906602473409,0.0190537640761126,0.3489942739606514,0.4689869871697301,0.0103079165089854,0.873178095689465,0.7452607316017746,0.3584691960512124,0.2041438936952664,0.8269886071039004,0.006668792743928,0.4475918825769878,0.0328981160539501,0.2226785710520643,0.8557335776670388,0.0181055276248427,0.0448924798701839,0.0537025518953995,0.0217606316467063,0.0040557676451471,0.1748346619263864,0.4879913906562263,0.081608835344691,COP(=S)(OC)Oc1cc(C)n(C)c(=O)c1,0,5.51189161,COP(=S)(OC)Oc1cc(C)n(C)c(=O)c1
8402,0.4421270115661324,0.9376377434324744,0.0184207921772006,0.0296346012039507,0.3160124339756102,0.0345934632591891,0.1357930706115433,0.0179170328092186,0.3505079005601644,0.4240828388430771,0.029998971518738,0.8539740241406084,0.5958116269835413,0.3625086206237349,0.1189905403747773,0.8681970056476603,0.0075394442534882,0.5430222967303755,0.0202367055189382,0.0269568595487852,0.8541588012444022,0.0,0.0247763271961151,,,0.0,0.1650821826743746,0.4881275598838489,0.0,CCCP(=O)(O)OCC,2,1.820487029,CCCP(=O)(O)OCC
4679,0.5760813474956425,0.7288951305908756,0.0321384033729883,0.1191743234226054,0.4340162820569785,0.0354438884111308,0.1356643076918253,0.0351474567313315,0.3485111141430566,0.4999542603747057,0.0279407320719979,1.0,0.7322391148255104,0.3601555080927072,0.2152951887715954,0.8490158210975015,0.0117884279237596,0.4192168559436146,0.0382464395395197,0.0265388823119662,0.85667839554735,0.0144410045370474,0.0443160510866695,0.0435032905421617,0.0541065839745919,0.0031415841091483,0.1745026081480331,0.4879060506068333,0.2220794082420631,CCOC(=O)C(=O)Nc1cc(SC)nc(C)n1,2,2.202929131,CCOC(=O)C(=O)Nc1cc(SC)nc(C)n1
1141,0.4422707236545566,0.7122153580789402,0.0104119242265286,0.278577398926608,0.4607714474496603,0.0235816948864559,0.0109715942222579,0.0127756549743119,0.3472641595785942,0.3978529334490705,0.0678968903530616,1.0,0.4643473538548384,0.357249395235367,0.1547880611642745,0.9500567402278174,0.0,0.4106507210287967,0.0094466694204486,0.0,0.856518519175631,0.0063445084526332,0.0124775422848573,0.1469625734273392,0.0174582062349805,0.0069812980203296,0.0348393077617277,0.4879542532298276,0.0,C=C(C)CCCC(C)CCOC(=O)Cc1ccccc1,3,1.5633291740000002,C=C(C)CCCC(C)CCOC(=O)Cc1ccccc1
10209,0.5754972817957038,0.9376340578749368,0.0024743165937568,0.2633351193850737,0.5063557049939017,0.0113203362782577,0.0660247542881269,0.0372705391978626,0.3525810926199127,0.4401742572541017,0.0285147803335563,1.0,0.5117433077688474,0.3570340190241142,0.1987464185610747,0.9490321543801468,0.0,0.4699311583577207,0.0022449309459241,0.1875268356735988,0.7127796707213598,0.0776882637852387,0.0198528866262599,0.209848820347442,0.0405249852132854,0.0442780906331571,0.2040017869567941,0.535235076569803,0.1067616915840543,CN(CCCl)c1ccc(/C=C/C2=[N+](C)c3ccccc3C2(C)C)cc1,2,2.194792985,CN(CCCl)c1ccc(C=CC2=[N+](C)c3ccccc3C2(C)C)cc1
5701,0.4422772081101984,0.7399326594176958,0.0184207921772006,0.29628695046766,0.4109129182426191,0.0362157852837298,0.0660690415209521,0.0179377671254238,0.3473199370907438,0.3949813352374915,0.0190403006249754,1.0,0.6687416243388375,0.35745756268057,0.2580297960155567,0.9507420038817002,0.0059250464290919,0.3819842784436548,0.0167130619062157,0.0500623355591832,0.8556682913482363,0.0161929921688284,0.0296684102916377,0.1141340599476332,0.0259022648753354,0.0052359735152472,0.2040105745657089,0.4879385566970531,0.0,O=C(O)CCCOc1ccc(Cl)cc1Cl,2,2.551263483,O=C(O)CCCOc1ccc(Cl)cc1Cl
8812,0.1794901531403721,0.5144258157396895,0.0,0.2300993590876907,0.1572283478293697,0.0,0.209218312070968,6.257541731269304e-05,0.3514574203671539,0.2720234639874569,9.134120781371808e-05,1.0,0.6176325084941635,0.3607758915068749,0.4255248432415272,0.964810790408094,0.0,0.7042707224641368,0.0,0.0,0.4552763683980766,0.0,0.0110001057902603,,,0.0,0.5909052770325018,0.7913697125012604,0.0,BrC=CBr,1,3.200967356,BrC=CBr
8317,0.4422832734931314,0.9388456658019092,0.0227755893822126,0.253377845068564,0.4379725859149909,0.0371303743192227,0.0110386757079412,0.0164210811358595,0.3473492795813567,0.4357435527236404,0.055728576460387,1.0,0.516701471719629,0.357199726850301,0.1792456544170171,0.9498007139011,0.0114845687697843,0.587638058498744,0.0206641403710421,0.0258894014028364,0.8556592870752626,0.0089724899003046,0.017235520351931,0.1364841638465182,0.0217606316467063,0.0291956522927966,0.0348404807452236,0.487939464662089,0.0,O=C(O)C(O)(c1ccccc1)C1CCCCC1,2,1.943577195,O=C(O)C(O)(c1ccccc1)C1CCCCC1
2112,0.5747860205485267,0.9379596430796668,0.0234446445891644,0.2559653750040492,0.4882267464249848,0.0118621935246749,0.0097151026377928,0.0348567391716326,0.3472461244685544,0.3578631000422024,0.1061605622500152,1.0,0.5099371417694433,0.3584022094064557,0.1321640925300195,0.9559267644068602,0.0053748415262029,0.530978536789424,0.02127116969882,0.1086045767193514,0.8556452559935384,0.0044862449501523,0.0252290970143851,0.1279896527545952,0.0372161751140823,0.0054076901935295,0.0348051878079627,0.4880205643800267,0.1598390495326948,CC(C)CC(CCN(C(C)C)C(C)C)(C(N)=O)c1ccccn1,2,2.463068662,CC(C)CC(CCN(C(C)C)C(C)C)(C(N)=O)c1ccccn1
11478,0.5740461324195885,0.7286336937925868,0.0173004216235475,0.3181650291498883,0.3868703017146735,0.0252681807945478,0.0106807624450236,0.0369763886866273,0.3524258177424211,0.3032128267815789,9.134120781371808e-05,1.0,0.5675909546430895,0.357451141342974,0.1595597935777216,0.9510923841360344,0.0,0.4790002862495421,0.0156965571739013,0.0821443723099485,0.7128636559306775,0.0051802694592421,0.0186914043156319,0.0591963696329168,,0.0069812980203296,0.0347445327731629,0.4882608549198951,0.1052173078610556,OCCN(CCO)c1ccccc1,2,1.917797957,OCCN(CCO)c1ccccc1
6619,0.574054132319542,0.7403603606472187,0.0257606049209208,0.3200945737315525,0.4951838248139933,0.0588828911346929,0.0109680295070097,0.0507983588385144,0.3488794084131454,0.4113910337518451,0.0496900265284907,1.0,0.5672820759656225,0.3572272093000318,0.1604411297815418,0.9498799699219208,0.0,0.3793464227020077,0.023372425064205,0.0572634389105794,0.8566300569421595,0.0126890169052664,0.0382715555118953,0.167201530541084,0.0444136909186394,0.0052359735152472,0.034850066237246,0.4879067437155172,0.0546924339457374,CCCOC(=O)Cc1ccc(OCC(=O)N(CC)CC)c(OC)c1,3,1.5281656730000002,CCCOC(=O)Cc1ccc(OCC(=O)N(CC)CC)c(OC)c1
4673,0.5770099233444392,0.764886615047512,0.0344028979195946,0.2631224111499844,0.5021934971471481,0.0126340903972739,0.0119549653166906,0.0410260939102181,0.3253615571217524,0.3683032754891339,0.0461624250968514,1.0,0.5698324714586459,0.3564204771047917,0.202120544418639,0.9460350511505176,0.0117280453422429,0.5058048240750759,0.0312135198721287,0.1557600402414765,0.7230544602115029,0.063904717208185,0.0311268184574091,0.3254575127467606,0.1732900799683198,0.0350301541738724,0.0347355480626211,0.488311516820512,0.1998027940279618,CN1CC(CC(C#N)C(=N)O)CC2c3cccc4[nH]cc(c34)CC21,2,2.508411198,CN1CC(CC(C#N)C(=N)O)CC2c3cccc4[nH]cc(c34)CC21
9852,0.4413999297283597,0.9729330258412544,0.0067578534808685,0.2229753877421917,0.4682284250428864,0.0118621935246749,0.0663713519635526,0.0305065953104974,0.3491202429904371,0.3649860335406651,0.0454712140997023,1.0,0.6617770670558275,0.3600165557056634,0.3674031889656143,0.9632877373426286,0.0241525443957547,0.5218975075222962,0.0061313553995079,0.0517788028056728,0.8556406459813457,0.3263268779769763,0.0414405061040605,0.0498834429455446,0.1653736528461386,0.2604216465450417,0.2040473315112299,0.4880211474206662,0.0,O=C1C2CC3C1C1(Cl)C(Cl)C4(Cl)C2C3C1(Cl)C4(Cl)Cl,0,4.580825795,O=C1C2CC3C1C1(Cl)C(Cl)C4(Cl)C2C3C1(Cl)C4(Cl)Cl
5337,0.573598207154381,0.7051377605539934,0.004762564579663,0.2791676450298554,0.3553067001095742,0.0,0.0071817631067876,0.0127861782699873,0.3527095089050292,0.2174792082549431,0.0855445351163567,1.0,0.4206387954748756,0.3607887206305565,0.0947996554786094,0.9674208883539916,0.0,0.6522626221750084,0.0043210430847147,0.0264315859727644,0.5704789279573651,0.0063445084526332,0.0066742873629546,0.0508803414741729,,0.0222143542724669,0.017459171526365,0.5356920229500627,0.1142100603861703,CCCCNC1CCCCC1,1,2.672615567,CCCCNC1CCCCC1
10160,0.4427939311122149,0.9374183820794256,0.0264296601278726,0.0312702659627623,0.3817201132873977,0.0467002825827683,0.13574557425825,0.016634726728083,0.3493854041661027,0.530931910604456,0.0584224106444807,0.8049232425023372,0.5758704204240317,0.360771586268249,0.1175405290102389,0.8696089824766579,0.007764696462892,0.57674025134252,0.0275030980047053,0.0,0.8541632687684185,0.0,0.0301773728883392,0.0451049125951579,,0.0,0.1650846259101484,0.4881068811651304,0.0,CCCCC(CC)COP(=O)(O)O,2,1.784834277,CCCCC(CC)COP(=O)(O)O
234,0.5815896140748567,0.7404631715482938,0.0367980363823511,0.3368067195007925,0.3730193248144351,0.012180793724421,0.0109369441313265,0.0050394769050991,0.3253605329145957,0.4321971537159228,9.134120781371808e-05,1.0,0.7213911127701823,0.3571921411680241,0.2852168589477222,0.9499340649460968,0.0048868076169572,0.5151934297391008,0.0333866130277832,0.0779586980233016,0.9952008951164056,0.01366484520812,0.0296392438408005,0.0966308864047853,0.0239506741958061,0.0052359735152472,0.0349586084520906,0.4852883643767249,0.2869896460225036,N#Cc1cc([N+](=O)[O-])ccc1N,2,1.623270588,N#Cc1cc([N+](=O)[O-])ccc1N
5411,0.5763197183622955,0.7522419947013905,0.0187493814208515,0.2939858690945667,0.4888349575850956,0.0235816948864559,0.0661111995322432,0.0406784171649758,0.3491317542287646,0.4028399976394967,0.0197823962175663,1.0,0.7195896472672151,0.3574547755004023,0.2514229151275739,0.9505824155151412,0.0,0.3863389759776424,0.0170111887358344,0.1048238907661766,0.8556802431448066,0.0296612072526055,0.0513532762537638,0.138408001153299,0.0510179336975878,0.0087232648899444,0.2040193732838586,0.4880095687292962,0.1726731721708651,CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n1ccnc1,2,2.371842202,CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n1ccnc1
6341,0.5747179179387845,0.7459459763385956,0.0198697519745046,0.2967759790697169,0.3575046308747952,0.0244962839219488,0.0660667225009675,0.0162971983125401,0.347341258914426,0.4485412973238881,9.134120781371808e-05,1.0,0.8082661720263407,0.3585432250877389,0.372388412345651,0.9562920968388928,0.0059250464290919,0.5650858166696056,0.0180276934681489,0.0,0.8556591325758315,0.0154168328399009,0.0296225518596091,0.0508803414741729,0.0479013483916122,0.0040557676451471,0.2040105713352073,0.4879529469974398,0.1132709358233408,O=C(O)c1nc(Cl)ccc1Cl,3,1.5683035230000002,O=C(O)c1nc(Cl)ccc1Cl
6715,0.4425998591274513,0.7082232944640212,0.0208238484530572,0.3047182460658028,0.3937756632432517,0.0471633897729119,0.0075243698841734,0.012131138249959,0.3415588299918123,0.3979111761733065,0.0379892600421372,1.0,0.5578543145596327,0.3604079461288795,0.1735117299558921,0.9653804053692308,0.0,0.4370128465836962,0.0188933388408972,0.0561790697707233,0.8568640311116347,0.0,0.0243020922205285,0.0587501244804052,0.0029014175528941,0.0,0.0348577421969031,0.4878635057558137,0.0,C=COC(=O)CCCCC(=O)OC=C,3,1.490963116,C=COC(=O)CCCCC(=O)OC=C
9732,0.5755042904776426,0.9351992656236549,0.0133098438211365,0.2601525300693549,0.4849651518281483,0.011719501361781,0.0125208455725885,0.0258725069857828,0.3526086223026091,0.3481274214113396,0.0397479994135888,1.0,0.5195836936923236,0.3558644872755578,0.1814764370533202,0.9432858610928058,0.0,0.506695916278477,0.0120759325443149,0.1098562105138165,0.853360346521342,0.0376748199056068,0.0201022349731397,0.2213485449143546,0.0823457121221682,0.0173656064199634,0.0347526084581554,0.4882402517046491,0.1154186225863326,CCOC(C1=NCC(C)(C)CN1)c1cccc2ccccc12,1,3.731536023,CCOC(C1=NCC(C)(C)CN1)c1cccc2ccccc12
9218,0.5742606790082199,0.7413177526344229,0.0306973613887844,0.3145289552687136,0.5689342586169893,0.0706023924964739,0.0112493014689022,0.0761079831457176,0.3488888332929707,0.4159932131379712,0.0584224106444807,1.0,0.5685291446011804,0.3572239798016776,0.1747055160963012,0.9498682970511602,0.0,0.3790337132433429,0.0278515112875127,0.1145268778211588,0.8559738327512665,0.033837378414044,0.0527834974039987,0.2973930547104481,0.066772301349249,0.0213547136170864,0.034832008137982,0.4879708308838975,0.0769775457202877,CCCc1ccc(OCC(=O)N2CCN(C(=O)COc3ccc(CCC)cc3OC)CC2)c(OC)c1,2,2.687045829,CCCc1ccc(OCC(=O)N2CCN(C(=O)COc3ccc(CCC)cc3OC)CC2)c(OC)c1
10013,0.573784978605415,0.7270993864778963,0.0199370533858548,0.2918988525431321,0.4439881054726174,0.0235816948864559,0.0106981987169203,0.0254364560291799,0.3490987970121073,0.3616152443101633,0.0491308074672149,1.0,0.55984411157485,0.3574387526507426,0.1519930450829431,0.9509909626436878,0.0,0.3794055684268118,0.018088755589878,0.0535126528546587,0.8556576097164577,0.0103605389184842,0.0255164743608831,0.1151999363318879,0.0305022958324329,0.0060459814369954,0.034806876009085,0.4880099781518732,0.1378613748313175,CCCNC(=O)C(C)Nc1ccc(OCC)cc1,2,1.921412463,CCCNC(=O)C(C)Nc1ccc(OCC)cc1
9756,0.4401778337345183,0.7705579741174685,0.00730814149132,0.2857765514323731,0.4598851111259644,0.023439002723562,0.0662123432330793,6.257541731269304e-05,0.3542513519151184,0.4315999334755985,9.134120781371808e-05,1.0,0.650476431912804,0.3574171053447424,0.4665475885532039,0.9502486800621348,0.0,0.4176817915971841,0.0066306280418814,0.0,0.8542441982412768,0.0439825591011703,0.0432501984674392,0.094567848834716,0.2172582697988834,0.0109040811124305,0.2040369811207932,0.4881858677469415,0.0,Clc1cccc2c1Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1O2,0,6.229741552999999,Clc1cccc2c1Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1O2
10153,0.5747514718293922,0.9378030042554972,0.023310041766464,0.2605717075448994,0.4517736105513664,0.0,0.0110105120704845,0.0051008047451051,0.3490224568089603,0.4034626861443326,0.0476466162820331,1.0,0.5461543164739002,0.3573614679175031,0.1923992975632986,0.9506968798478118,0.005497857406268,0.534234808235545,0.0211490454553617,0.0773378355508102,0.8556610761825145,0.0457486943639503,0.0186525712284685,0.1933215058974736,0.0831011431271958,0.0165008063554046,0.0348054062558861,0.4880198901573334,0.1334339246636193,CC=C1C2C=C(C)CC1(N)c1ccc(=O)[nH]c1C2,0,4.208301586,CC=C1C2C=C(C)CC1(N)c1ccc(=O)[nH]c1C2
7289,0.573257482721657,0.7118342831792557,0.0207129990696569,0.2874118965735579,0.3854135866480574,0.0235816948864559,0.0109464930577024,0.0123925489593366,0.3473444092137123,0.4630715858051845,0.0287893285198262,1.0,0.5828220061871573,0.3572461062006283,0.1827685576388846,0.9500437423910918,0.006048062309157,0.4303514655701659,0.0187927659345198,0.0280895348853616,0.8565500554248293,0.0063445084526332,0.0176492687465768,0.0812606285304371,0.017271424783737,0.0069812980203296,0.0348394345467787,0.4879538854274877,0.0812776330915951,CC(Cc1ccccc1)OC(N)=O,2,2.211991365,CC(Cc1ccccc1)OC(N)=O
9913,0.595902511920239,0.9378661130998917,0.0351867614164967,0.0307403160449881,0.4723328894669818,0.0565906058735635,0.135730505849098,0.0304943053860259,0.3490239952497382,0.5709178464510904,0.0394734512273189,0.8253860437377464,0.6838870692436815,0.3591683098421991,0.1666175225547001,0.8698213408477565,0.0132827446906111,0.3865022467543735,0.0354483576085199,0.0308318529378149,0.8559138234616624,0.0166750357136659,0.0592615788651618,0.0444882369219986,0.0345428495674741,0.0031415841091483,0.1650821919199942,0.4879592022567527,0.1222846542752483,CCCOP(=O)(OCCC)Oc1cnn(C)c(=O)c1OC,0,4.3294412730000005,CCCOP(=O)(OCCC)Oc1cnn(C)c(=O)c1OC
8922,0.9960895728400871,0.9347464148574588,0.0,0.2526721107894316,0.2082782778593159,0.0217247049922487,0.0662845433777961,0.0049561615426409,0.3523515223384208,0.4490038170493063,0.0072344987994653,1.0,0.5930690893729846,0.3673098219770917,0.4662193824906738,0.9970726625090204,0.0048050004626727,0.7023252481657649,0.0,0.0,0.9959033308973116,0.0,0.0215971087114788,,,0.0,0.2040149781813531,0.4132243523034522,0.0,FC(F)(Cl)Cl,2,2.082472997,FC(F)(Cl)Cl
6107,0.4394262973424672,0.9349717213663332,0.008008867950672,0.2658887659946827,0.3504906911389081,0.0126340903972739,0.0101254393858419,0.0108867060429725,0.3417963093224793,0.2562475646081072,0.0579548632381597,1.0,0.4381044047802315,0.3579936948499284,0.1178610781917557,0.9537006184716322,0.0055595223406923,0.6081798589449051,0.0072663924857671,0.0,0.7121582599224878,0.0,0.0055660601991875,0.0329918196889288,,0.0,0.0347353724745289,0.4883122689286603,0.0,C=CC(C)=CCCC(C)(C)O,2,1.957784698,C=CC(C)=CCCC(C)(C)O
11769,0.5769800167591776,0.7571819675075342,0.015669352124943,0.2915989882340803,0.4161068978890256,0.0,0.0660856013898524,0.0051008047451051,0.32536226577361,0.362748475887083,9.134120781371808e-05,1.0,0.6434430613723052,0.3569550146920531,0.3515027647696905,0.948420643160482,0.0,0.5149372144131044,0.0142166986943481,0.1028968682959475,0.7231003732709825,0.0346556977422473,0.0241792464705329,0.1585709691184917,0.0823457121221682,0.0143049456707405,0.2040106021318745,0.5348748000263143,0.1562738562686558,N#Cc1c[nH]cc1-c1cccc(Cl)c1Cl,3,1.499850141,N#Cc1c[nH]cc1-c1cccc(Cl)c1Cl
5744,0.5740451849384292,0.938851000470008,0.0197034778994041,0.2533679016387583,0.5111085773021175,0.0362157852837298,0.0117134275676074,0.0427390015995629,0.3491161472750342,0.4344259330479255,0.0761617270627306,1.0,0.5197975294329149,0.3564380829754468,0.1632839803493177,0.9460937447032056,0.0114845687697843,0.4276965342291104,0.0178768341085828,0.0258894014028364,0.8565260701806137,0.0089724899003046,0.0254893990069829,0.1694940778184632,0.0217606316467063,0.0291956522927966,0.0348412997383203,0.4879404049975722,0.0506383009859555,CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1,1,2.890510926,CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1
3072,0.5748577805938508,0.937883118261265,0.0189592034680021,0.0305794932153559,0.4002281504185727,0.0336788742236962,0.13581665009226,0.0294744981724873,0.3516403758385597,0.5116796380716552,0.0205244918101572,0.8526152325827626,0.7640091274799817,0.3637467136881651,0.194552706847482,0.8479783722914657,0.0076890528130231,0.5521500147876244,0.0389001634309728,0.0503346741482759,0.854602516476854,0.0044862449501523,0.0462016206171207,0.0182557251738753,,0.0365019088063243,0.1745148693310539,0.4881261005897815,0.0899486008410633,CCOP(=O)(N=C1SCCS1)OCC,0,4.457662509,CCOP(=O)(N=C1SCCS1)OCC
3929,0.5742941236639811,0.7251036635026695,0.0354005423701973,0.1183592516993635,0.3954646656063779,0.0237243870493498,0.1356842454001143,0.0475956285114046,0.3468281064868616,0.3693139988506752,0.0090066018551187,1.0,0.7238923425052199,0.3626619697306776,0.1699686140936196,0.8493033895797507,0.010400732130435,0.5336694873618868,0.0502936369677268,0.0767662601210404,0.8558124064561988,0.0,0.0420979033087584,0.0387262411977756,0.011514283189158,0.0,0.1745105792579809,0.4879707668370316,0.2409222354780843,CN(C)C(CSC(N)=O)CSC(N)=O,1,3.023206718,CN(C)C(CSC(N)=O)CSC(N)=O
6919,0.9965231147879704,0.9361518284815188,0.0193630119361032,0.2758481170972554,0.4278298645993056,0.045221147885647,0.0660854632202605,0.0153011462240094,0.3530514513518754,0.5013946114482988,0.009205005846731,1.0,0.8860328491400197,0.3573440378876185,0.3718369147927363,0.9503856148437732,0.0176186075316567,0.580964230046149,0.0175679316104236,0.0,0.9966166922941307,0.0503355446142821,0.0480672900202549,0.042623743686067,0.1100425340609896,0.0135230294167005,0.2040106039957457,0.4131885450325194,0.1602667219631466,Oc1c(Cl)c(Cl)cc2[nH]c(C(F)(F)F)nc12,1,3.717006009,Oc1c(Cl)c(Cl)cc2[nH]c(C(F)(F)F)nc12
10698,0.4434149813225925,0.9585653383508712,0.0827926126803776,0.235145939524679,0.6542397918403051,0.1806508499299677,0.0103429043233425,0.1377408786080619,0.3417324552373379,0.4772231907454455,0.2905790280081791,1.0,0.5413748144102638,0.3584152223999561,0.158204409506461,0.9557144371509426,0.090251624567316,0.4139028171035294,0.0751171853953771,0.1885179208745698,0.8568392358121811,0.1689716959940571,0.0952485693478428,0.4896846917083706,0.3687189576489765,0.1089322897265054,0.0349193495819575,0.4878635935771243,0.0,CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CCC5(C)C(C7=CC(=O)OC7)C(OC=O)CC65O)C4)OC3C)OC2C)CC(O)C1O,0,4.431384702,CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CCC5(C)C(C7=CC(=O)OC7)C(OC=O)CC65O)C4)OC3C)OC2C)CC(O)C1O
6184,0.4425980408655885,0.7082470771946554,0.0208238484530572,0.3068255023918464,0.3931992222765288,0.0471633897729119,0.0083407668111966,0.0254887345313112,0.3415545392857525,0.4153684463285682,0.0190403006249754,1.0,0.5578543145596327,0.3596636813049467,0.1735117299558921,0.9617325778242586,0.0118500928581839,0.4131755139812564,0.0188933388408972,0.053162224019951,0.8568331502117177,0.0,0.024510491626785,0.0493196665712042,0.0020724411092101,0.0,0.0348577102122259,0.4878635272301866,0.0,C=CC(=O)OCCCCOC(=O)C=C,2,2.195052564,C=CC(=O)OCCCCOC(=O)C=C
8038,0.441144891321793,0.9378629434192548,0.0200914507413052,0.0212421545174583,0.4344431241254303,0.0448406769379447,0.1429070161085754,0.0253631215870611,0.3513503826896874,0.4686536241931031,0.0175316273635084,0.8763074254195219,0.7084597595030053,0.3572161988396255,0.2177840999285659,0.8269885585359144,0.0177617848837727,0.2668237196972777,0.0332788563423788,0.1381981504837505,0.9948843188404436,0.01366484520812,0.0445025269645844,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.1748349916461357,0.4882036936377231,0.0,COP(=S)(OC)Oc1ccc([S+](C)[O-])c(C)c1,1,3.37193042,COP(=S)(OC)Oc1ccc([S+](C)[O-])c(C)c1
2041,0.5740453064877966,0.9380019122723224,0.0092915536728755,0.2438773413003829,0.5124381663982005,0.0126340903972739,0.0115222991496638,0.0295175322094996,0.3491332637029713,0.3357080520653114,0.0935348236397558,1.0,0.4703321942555226,0.356877817079517,0.1659757683432925,0.9482168204530113,0.0,0.5404595932422589,0.0084301646881341,0.0787525733483654,0.7123288167028322,0.0665585612586855,0.0134864129512917,0.3603216338777202,0.129762562140838,0.0428788039207537,0.0347354274135349,0.4883120652250415,0.0570568964569236,C=C1CC(C)C2C3Cc4ccc(O)cc4C2(CCN3CC2CCC2)C1,2,2.653221521,C=C1CC(C)C2C3Cc4ccc(O)cc4C2(CCN3CC2CCC2)C1
4614,0.9965236418675912,0.9361525740199208,0.0455115896989251,0.2758492721524238,0.4582369478863324,0.0569486449372152,0.0107484772440594,0.0200928370484704,0.3468509027872125,0.5085985655269719,0.009205005846731,1.0,0.8608041937079385,0.3573182659364683,0.3312537521015375,0.9506759441435804,0.0439273708157674,0.5246017796218455,0.0412923618469495,0.0265388823119662,0.9967228636981776,0.0438487587816885,0.0668479589293516,0.0703616016236294,0.071686106072974,0.0141305353580117,0.0608763414423261,0.4131881664022432,0.2692660540144588,O=[N+]([O-])c1cc([N+](=O)[O-])c2nc(C(F)(F)F)[nH]c2c1,0,4.380038269,O=[N+]([O-])c1cc([N+](=O)[O-])c2nc(C(F)(F)F)[nH]c2c1
4543,0.4423098449877085,0.936669832974566,0.0140659949721886,0.2566501802446443,0.4968600622220045,0.0353011962482369,0.0660275100569611,0.0179292836157959,0.3490915068783596,0.4385063420642539,0.1063439055599248,1.0,0.5257399785118169,0.3574603098810705,0.1656375805507173,0.9509035680492208,0.0055595223406923,0.3958640958166735,0.0127619834413893,0.0219728006738215,0.856590796206766,0.0317100888259794,0.0251389522263109,0.1478868368824433,0.0333590028960697,0.018871444856078,0.2040017877044501,0.4879379612960719,0.0,CCC(C)(Oc1ccc(Cl)cc1)C(=O)OC1CC(C)CC(C)(C)C1,3,1.672592856,CCC(C)(Oc1ccc(Cl)cc1)C(=O)OC1CC(C)CC(C)(C)C1
5206,0.9956559380158044,0.7069455370200163,0.0,0.2921688017875928,0.204328640270571,0.0108623524961243,0.0660243062333872,0.0060065829364983,0.3472448454013676,0.321184792887005,9.134120781371808e-05,1.0,0.6830028684841003,0.3596773568012751,0.2242748101701192,0.961831872461164,0.0057836710649894,0.6500300932984724,0.0,0.0,0.9951913311349928,0.0,0.0110347399689586,0.0129087470659252,,0.0,0.2040017794476019,0.4132597517670296,0.0,C=C(F)CCl,1,2.528,C=C(F)CCl
57,0.5744907661281362,0.9389259035580012,0.0184207921772006,0.2527555455309839,0.5193632595480207,0.0473072791171139,0.0114711595422132,0.0489335813259595,0.349132532408897,0.4421639000841786,0.046996192344397,1.0,0.5227983487744605,0.3569764720392714,0.1757536416841771,0.9486996712199488,0.0114845687697843,0.4211427131012112,0.0167130619062157,0.0,0.8565258722021599,0.0199615008893156,0.0263010471533263,0.1776714769694037,0.0217606316467063,0.0332007911692831,0.0348413062118173,0.4879403964264363,0.0542075888044478,CC[N+]1(CCOC(=O)C(O)(c2ccccc2)c2ccccc2)CCCCC1,2,1.903676125,CC[N+]1(CCOC(=O)C(O)(c2ccccc2)c2ccccc2)CCCCC1
159,0.5746131921636037,0.7396453342159645,0.0128031037827352,0.2928123862325613,0.3994233036111755,0.0118621935246749,0.0660854629869569,0.0253613566513157,0.3490391651641819,0.391522850894967,9.134120781371808e-05,1.0,0.7191350198471799,0.3574460757778118,0.2485953580972034,0.9507666755403452,0.0,0.5115279666615359,0.0116161706865896,0.0865446392749989,0.8556554888549208,0.0161929921688284,0.0306597903063985,0.0832281087273516,0.0349164124699611,0.0052359735152472,0.2040106015008784,0.4880204929193785,0.1777053601830995,CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1,2,2.200812492,CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1
6148,0.4413975724363834,0.707987850360248,0.0067578534808685,0.2783075849454065,0.2987411711330998,0.0118621935246749,0.0076418007570965,0.0059087712177403,0.3491471912908129,0.288965852587307,0.0482058353433089,1.0,0.463089744505385,0.3603584910246145,0.1282523216128264,0.9651372378329158,0.0,0.5202282392743363,0.0061313553995079,0.0561790697707233,0.8556367486661112,0.0146520146520146,0.005806570764466,0.0730229006955013,0.0048356959214902,0.0157079205457417,0.034805027677914,0.4880212262910737,0.0,CC1CCC(=O)CC1,2,2.146794476,CC1CCC(=O)CC1
7902,0.4394254903903545,0.9679503322048552,0.008008867950672,0.2260240353378492,0.443901395296608,0.0126340903972739,0.0663733746572495,0.0256300744296144,0.3540179304799163,0.3746087497878782,0.0298770423960851,1.0,0.6743729652496688,0.3587822103360139,0.3942157072507475,0.956918397916102,0.0259100286299924,0.6625424328906089,0.0072663924857671,0.0517788028056728,0.7113050613198942,0.2081756416600319,0.0409833972732122,0.0578285056983015,0.0737783374074686,0.1395438310330237,0.2040473333245305,0.4883122347988501,0.0,OC1C=CC2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl,2,2.17,OC1C=CC2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl
10743,0.4408157864683037,0.7108914528136415,0.00730814149132,0.2991078446629954,0.3852231721024978,0.023439002723562,0.0111544489685659,0.0207954452883005,0.352465869471077,0.3342936466853888,0.0093728216963434,1.0,0.5055086404785324,0.3570789197848892,0.1794735031880835,0.9492250037972229,0.0,0.5086777570478157,0.0066306280418814,0.0622072743309023,0.8539669925095248,0.0063445084526332,0.0124190452424695,0.0786103639653104,0.0048356959214902,0.0069812980203296,0.0347880715897348,0.4881817905914887,0.0,COC(C=Cc1ccccc1)OC,2,1.68278152,COC(C=Cc1ccccc1)OC
5931,0.4394219177446401,0.528576880539443,0.008008867950672,0.300946063395794,0.3794758796189357,0.0126340903972739,0.0097593550146795,0.0119034857091006,0.3523549149975365,0.2478606071952151,0.0671547947604707,1.0,0.4275137932016021,0.3583426037993831,0.1139025092694431,0.955407630647308,0.0,0.6319352218606669,0.0072663924857671,0.0289035036829259,0.7110141863781726,0.0,0.0056717517997601,,,0.0,0.0347353110446861,0.4883122556075744,0.0,CC=CC=CCCCCCCCO,2,1.755653366,CC=CC=CCCCCCCCO
12981,0.5736091171013669,0.7299154055548787,0.0219323422870603,0.2889610598509174,0.4622423751161331,0.0354438884111308,0.0112593827107999,0.0186843327950216,0.3488667508635796,0.4646223160038056,0.0686389859456524,1.0,0.548569713408437,0.3569875226009891,0.1635516430798309,0.9487499158409656,0.006048062309157,0.4619614823305107,0.0198990679046712,0.0280895348853616,0.8566711276367114,0.01366484520812,0.0249552149920316,0.1383205482107982,0.0654057872166478,0.0052359735152472,0.034844041399225,0.4879126945018616,0.0619960117865814,CCCC(=O)CNC(=O)Oc1cc(C)cc(C(C)C)c1,2,2.356690261,CCCC(=O)CNC(=O)Oc1cc(C)cc(C(C)C)c1
9068,0.6057358028492736,0.7120958457108294,0.01454898157129,0.353861410481981,0.3561902767146697,0.0,0.0109559177567248,0.0071869615932461,0.3525450939522671,0.3091328170879745,0.0103079165089854,1.0,0.554392055248224,0.357209871199214,0.1810553597327349,0.9499029549281768,0.0,0.5545799555614945,0.0132001939620337,0.0,0.7396779171865714,0.0125062767852494,0.0192506774664484,0.0730229006955013,0.0048356959214902,0.0060459814369954,0.0193455867569833,0.5239155747514905,0.3294165978110433,C/N=N/Nc1ccc(C)cc1,1,2.592949118,CN=NNc1ccc(C)cc1
1989,0.5749397058142349,0.7648730790208259,0.0249846592371187,0.2632917542214266,0.4878757842764252,0.0126340903972739,0.0119500588123758,0.0405177040771541,0.3473347100007599,0.3436441662930987,0.0563790003980231,1.0,0.5479625564889142,0.3564204917934256,0.1834247559330105,0.9460351171052244,0.0,0.5405054262419581,0.0226684147195632,0.1838495751268381,0.7123601430945691,0.0624742252970082,0.0255989609096532,0.3133172883860349,0.1531140091793007,0.0350301541738724,0.0347355396710335,0.4883115782736807,0.1706048343166775,CCN1CC(CC(=N)O)CC2c3cccc4[nH]cc(c34)CC21,0,3.887883155,CCN1CC(CC(=N)O)CC2c3cccc4[nH]cc(c34)CC21
9963,0.5747245967684231,0.7438529233031513,0.0103050337496783,0.1191945178581596,0.3771258983064253,0.0109284999221816,0.1356641620572238,0.0114246682280234,0.3526837062196393,0.3955721808508491,0.0077979709444401,1.0,0.76959902990231,0.3573878659720124,0.3181894727094742,0.8490481308865073,0.0,0.4033096171820268,0.0184371688726854,0.0219728006738215,0.8557357301781114,0.0407948666504339,0.0257714477704816,0.0832281087273516,0.0406773778846502,0.017055346592569,0.2040017853021504,0.4880126079357376,0.106609545363569,CSc1nc2cc(Cl)ccc2o1,2,1.7562273730000002,CSc1nc2cc(Cl)ccc2o1
1711,0.5740440447581212,0.9352059627320612,0.0116946099487321,0.2641553180741884,0.3718190436854814,0.0235816948864559,0.0074993005264969,0.0445759918062958,0.3418240101948721,0.3250066156036874,0.0205244918101572,1.0,0.5491201446503857,0.3604301001306095,0.1246465305128213,0.9655140683901148,0.0,0.4960823871460358,0.0106104416228156,0.1095844262861803,0.854630241067654,0.0063445084526332,0.019510213400353,,,0.0099345612458998,0.0348066750003893,0.4880104667397039,0.1137750381187509,CC(C)(C=O)CN1CCOCC1,2,1.794114629,CC(C)(C=O)CN1CCOCC1
5891,0.6027463925155205,0.7460725982116243,0.1019576792889803,0.2899527787851501,0.6416343377895037,0.0708877768222617,0.011427686749546,0.0694236528673335,0.3468507106496657,0.4549752257456961,0.0383550131047673,1.0,0.6766078754835505,0.3573415290562854,0.2508431224700374,0.9507499789672152,0.0352015825430689,0.3832399075513715,0.0925055225301269,0.0763007491107044,0.8566770742430706,0.0938514665343253,0.1162213709964764,0.4552998483334924,0.2583297850815272,0.043825419018344,0.0348659028170661,0.4879683434352465,0.2358615988895119,CC(=O)C(N=Nc1cccc(OCCOc2ccccc2N=NC(C(C)=O)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1,3,2.068984991,CC(=O)C(N=Nc1cccc(OCCOc2ccccc2N=NC(C(C)=O)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1
12086,0.439592613435174,0.753519807537863,0.016017735901344,0.2286704101643621,0.456454073439449,0.0252681807945478,0.2092162091896405,0.0103867997195363,0.3543510384160129,0.3654621295330062,0.0095658209163945,1.0,0.7256216555653578,0.3570239142129415,0.3648350692147816,0.9484991362120324,0.0,0.6162465058846295,0.0145327849715342,0.1207126338918868,0.71241872987002,0.0362110552496854,0.035127837662523,0.1950488539543573,0.1402143802641753,0.0090689721554932,0.5909052768331128,0.4882607461121019,0.0,Oc1c(Br)cc(Cl)cc1Cc1cc(Cl)cc(Br)c1O,2,2.062143759,Oc1c(Br)cc(Cl)cc1Cc1cc(Cl)cc(Br)c1O
5571,0.5735232283089664,0.9378693130050432,0.0188285595518517,0.0303650108523427,0.4542054502725022,0.0336788742236962,0.1357518034612362,0.0191728435507124,0.3515748978986643,0.5137287779174182,0.0570966139143287,0.8491677428718363,0.6528757014144728,0.3572161954175266,0.1700236517029033,0.8489777685855996,0.0076890528130231,0.4589331163253913,0.0296941506079272,0.0478481369909818,0.8547029628710943,0.0144410045370474,0.0393543815143352,0.0789242045315802,0.0274887336643547,0.0052359735152472,0.1745026171096486,0.4881260124577098,0.0641846936680016,CCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1,0,4.782994038,CCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1
554,0.1406319046944366,0.7312202032433079,0.0,0.2884138827517297,0.3726149874709692,0.0,0.0112892015838824,6.257541731269304e-05,0.3524312514037908,0.2864626401162419,0.0584224106444807,1.0,0.3783626748292641,0.3569762063297758,0.1421541392173981,0.9487245724682476,0.0,0.5867548674711127,0.0,0.0,0.5789896651925968,0.0084593446035109,0.0,0.1017606829483459,0.0426752498792811,0.0060459814369954,0.0027921247186464,0.7853808737003223,0.0,CC(C)c1cccc(C(C)C)c1,3,1.338098021,CC(C)c1cccc(C(C)C)c1
10694,0.4395908705602873,0.7143202839410485,0.016017735901344,0.3222597305754461,0.4144234112673308,0.0252681807945478,0.0113698103654957,0.0103867997195363,0.3544952102289387,0.3390100630282064,0.0095658209163945,1.0,0.508849092735647,0.3570311174765659,0.2321231843797125,0.9489590134573634,0.0,0.6067245786088145,0.0145327849715342,0.0,0.7123642381431574,0.0250125535704988,0.0116970727645728,0.184745215781872,0.0222338363809502,0.012091962873991,0.0347446474039902,0.4882607461240773,0.0,Oc1ccc(Cc2ccc(O)cc2)cc1,2,1.606939131,Oc1ccc(Cc2ccc(O)cc2)cc1
3544,0.4423043164840521,0.7078127092388229,0.0104119242265286,0.3161556332073844,0.2677615743295912,0.0235816948864559,0.0059467699083626,0.013284044807376,0.3490301966068271,0.3894499180381279,0.0292568759261472,1.0,0.5193770890361756,0.3618632191991568,0.1178059883370762,0.9724249156740896,0.0,0.4054781186627156,0.0094466694204486,0.0280895348853616,0.8565139708376847,0.0,0.0117564506149357,0.0182557251738753,,0.0,0.0348405785065018,0.4879505797115738,0.0,CCCC(=O)OC,3,1.134104825,CCCC(=O)OC
12246,0.5751581105869408,0.7401008469920604,0.0051901264870642,0.2753817525021049,0.5045832559500324,0.0230189902985977,0.066086052447013,0.0067413735579888,0.3524355397574061,0.4493994946044477,0.0770866991866365,1.0,0.5494907330813953,0.3572432665791711,0.1867594800126394,0.9497668960440608,0.0,0.5085559464564267,0.0047089671521703,0.0530777646239325,0.8533596100358721,0.0217613412925342,0.0258968646827949,0.2256982296607937,0.0507696226110355,0.0122172715355769,0.2040106097771348,0.4882402849768328,0.0555053555321947,CCCCC(CC)COC(C[n+]1ccccc1)c1ccc(Cl)c(Cl)c1,1,3.183403102,CCCCC(CC)COC(C[n+]1ccccc1)c1ccc(Cl)c(Cl)c1
1710,0.9968857855901392,0.9361524147486352,0.0113541439854312,0.2758494318358228,0.4386921848738424,0.0760364674728705,0.0107644040092442,0.0101390340728975,0.352995943798975,0.5031007197846163,0.009205005846731,1.0,0.6366369141716723,0.3573295552076555,0.3689138798493707,0.9506272609579076,0.0459596786182893,0.5817776415213449,0.0103015391246565,0.0,0.9968599191669976,0.0534290731485759,0.0539079585017937,,0.1578272880352551,0.012526341759891,0.0608990007517254,0.4130903936415038,0.1507269510614239,Fc1c(F)c(F)c2[nH]c(C(F)(F)F)nc2c1F,0,4.888815678,Fc1c(F)c(F)c2[nH]c(C(F)(F)F)nc2c1F
3119,0.576195327083336,0.9410150979044308,0.0798036382351194,0.0326131747357426,0.5246142899126338,0.0922798868692407,0.1359099635483771,0.0693550561911151,0.3454713364333927,0.4882747138375626,0.0568364251156081,1.0,0.7960885936445574,0.3607737429314432,0.2325618391230342,0.8451070029755549,0.0511025219331305,0.4806705016584786,0.0855588082110593,0.0235364677219564,0.8562783299393703,0.1029390333514358,0.0931495475798731,0.0316153834176933,0.1194495174901983,0.1036640391592118,0.1745542006960784,0.4877057301394522,0.222542011110725,CC1C(NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O,3,1.638928321,CC1C(NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O
887,0.5742233794702967,0.7119019562234203,0.0696411251212414,0.2828846966036312,0.4766861382091933,0.1106192260850693,0.0051124607017964,0.1057831390940549,0.346828098521897,0.423348301228002,0.0090982735100735,1.0,0.6744959951235955,0.3626182629248444,0.174413753075641,0.9763415937422548,0.0557438184860987,0.5684188522066169,0.0631849284316013,0.0572634389105794,0.8561880648256758,0.0,0.0654226816674793,0.1198398802075968,0.027485791570536,0.0,0.03489678748719,0.487863693325307,0.1235018872391043,O=C(O)CN(CC(=O)O)CC(O)CN(CC(=O)O)CC(=O)O,2,2.003069901,O=C(O)CN(CC(=O)O)CC(O)CN(CC(=O)O)CC(=O)O
7945,0.4425846346529831,0.7399672036858362,0.0251786456580692,0.3386388014902465,0.4122035824291612,0.0480779788084048,0.0111673303850503,0.0172932504010708,0.3468275300648861,0.4182992072373304,0.0103079165089854,1.0,0.5739773420223719,0.3570658461740995,0.2398224621001667,0.9491207683152408,0.0118500928581839,0.4438679388698635,0.0228444173057236,0.0812095292073034,0.8566674387509766,0.0103605389184842,0.0235054418350033,0.1187171349712223,0.0316580526978606,0.0060459814369954,0.0348570722077741,0.487863585705144,0.0,CC(=O)Oc1ccccc1/C=C/C(=O)O,2,1.816,CC(=O)Oc1ccccc1C=CC(=O)O
12539,0.4414251863855121,0.9365801111498152,0.0147667214315406,0.2596335858559461,0.426524295224062,0.0244962839219488,0.0110334870091514,0.0167329018434002,0.3473490031304042,0.32896526033678,0.0652030561689679,1.0,0.4883884173433666,0.3572050498631518,0.1759711088181602,0.9498436134301624,0.0055595223406923,0.5266974039560264,0.013397747885275,0.0,0.8556420095966905,0.0188507852378826,0.0114909272613172,0.1352291062555675,0.0160333704833553,0.0226892185660714,0.0348066666528354,0.4880114422543509,0.0,CC(=O)C1(O)CCC(c2ccccc2)CC1,3,1.435955791,CC(=O)C1(O)CCC(c2ccccc2)CC1
487,0.4414014889491555,0.997447988705402,0.0067578534808685,0.2078814691131304,0.4868555202616363,0.0118621935246749,0.0664896754566857,0.0497071168896638,0.3490825186111295,0.4230222675585287,0.0640236962079412,1.0,0.4787549933381173,0.3589420607511853,0.5975545867207903,0.9574350158987868,0.0487458560316686,0.5319872800707512,0.0061313553995079,0.0,0.8556471952215011,0.9683395805972266,0.0649305450313127,,,0.8333732977296618,0.2040818585122945,0.4880211373371715,0.0,O=C1C2(Cl)C3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)C3(Cl)C1(Cl)C5(Cl)C24Cl,1,3.647399788,O=C1C2(Cl)C3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)C3(Cl)C1(Cl)C5(Cl)C24Cl
354,0.4422718058675201,0.9584039435225432,0.0104119242265286,0.2384294065749219,0.4060714174350543,0.0235816948864559,0.0094855985821126,0.0122672651412479,0.3472993408711509,0.3918129693268707,0.0783880138405032,1.0,0.4758212299714663,0.3595223178685742,0.1341610678718666,0.961164901557075,0.0,0.4122549845595193,0.0094466694204486,0.0539789362881981,0.8565467796482374,0.1314387038410821,0.0122200118883578,0.0559300506036479,0.017271424783737,0.1419756824315159,0.034839308417483,0.4879543312542765,0.0,CC(=O)OC1CC2CCC1(C)C2(C)C,3,1.336249596,CC(=O)OC1CC2CCC1(C)C2(C)C
5067,0.9965223547323224,0.9349714766387134,0.0,0.0918180837415083,0.3331273529208275,0.032587057488373,0.6409410194594738,0.0204374115910511,0.3524206448250365,0.4393409143729092,0.0341785176576159,1.0,0.804133144613544,0.3627064153810754,0.276311833805671,0.4912721718178808,0.0263792177393591,0.68931011897018,0.0,0.0280895348853616,0.996613926682645,0.0,0.0342992317331725,0.0105399478433887,,0.0,0.2040149839463209,0.4131888595549452,0.0,FC(F)(F)CC[SiH2]C(Cl)Cl,1,3.023429435,FC(F)(F)CC[SiH2]C(Cl)Cl
7374,0.5747424324601698,0.7471955482266245,0.0202775193491557,0.1126679087754713,0.4663603830756977,0.0235816948864559,0.1358735525372586,0.024875468680231,0.3491243050631328,0.3862889590165131,0.029998971518738,1.0,0.6333291494307951,0.3572572885758746,0.2096822951696248,0.8450402716700235,0.0,0.3750946526444855,0.0285411540741006,0.0529704682847307,0.8556610503224356,0.0372422768660001,0.0322967604594834,0.136693794654296,0.0812578129010178,0.0358496651746949,0.1745125523453812,0.4880090988316408,0.125084609495348,CCCNC(=O)c1sc(-c2ccc(OC)cc2)nc1C,3,1.5598886790000002,CCCNC(=O)c1sc(-c2ccc(OC)cc2)nc1C
5914,0.573247110650908,0.7395709601826661,0.0103010748431283,0.2962897076308554,0.3209050782801613,0.0,0.0660688307913073,6.257541731269304e-05,0.3543451502614699,0.3357500721149881,9.134120781371808e-05,1.0,0.6731366453016033,0.3574412214791362,0.310569220346286,0.950753366971775,0.0,0.6299658831615684,0.0093460965140712,0.0219728006738215,0.5937600361336605,0.0179449798006093,0.0174063856853451,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.2040105696209891,0.5357765717231564,0.1213130444007248,Nc1ccc(Cl)cc1Cl,2,1.716805558,Nc1ccc(Cl)cc1Cl
10278,0.5744326066909682,0.9363816480846904,0.0756784576100081,0.1159541933067604,0.5605413537351132,0.0845791484179224,0.1356455278560948,0.0809385123794107,0.3468394752682021,0.4281979871509092,0.0805942736877248,1.0,0.7020244463472806,0.3572321154410132,0.2057560871992184,0.8493472104081888,0.0634126038863868,0.5200710253167387,0.0777500404087569,0.0207670701090875,0.85635986128354,0.1396502069379092,0.0801957083430748,0.1761923232961008,0.2270203098365395,0.1424450162881635,0.1745017057732976,0.4878889287606854,0.1818791624702179,CN[C@H](CC(N)=O)C(=O)NC(=O)[C@@H](NC1C(=O)N2C1SC(C)(C)C2C(=O)O)c1ccc(O)cc1,3,1.79023413,CNC(CC(N)=O)C(=O)NC(=O)C(NC1C(=O)N2C1SC(C)(C)C2C(=O)O)c1ccc(O)cc1
11817,0.5742473437095998,0.7372726925739834,0.0129772956709356,0.2833969523935136,0.5251554505836752,0.0235816948864559,0.0112280105630234,0.0621900383066948,0.3491290687708879,0.3344174315326407,0.0295314241124171,1.0,0.5220081712366135,0.3572312999700511,0.1724057663306613,0.949939377693702,0.0,0.5003677607244517,0.0117742138251827,0.2509219706469416,0.8556568041645944,0.0207210778369684,0.0272666649951334,0.235579578111588,0.0376271162851974,0.0248453626272512,0.0348068244275645,0.4880102961963813,0.0995449562912745,CCOC(CN1CCN(CC(C)C(=O)c2ccccc2)CC1)c1ccccc1,2,2.697866646,CCOC(CN1CCN(CC(C)C(=O)c2ccccc2)CC1)c1ccccc1
6946,0.4434244791479291,0.940984627599311,0.0295334428630812,0.0322158936885585,0.3874726595212345,0.0447245990415352,0.1359165839119412,0.0183364193511609,0.3457367215337059,0.4498574169607611,0.0277482026646801,1.0,0.6577614684797162,0.3570021948761138,0.2191601817949665,0.846193786845631,0.0100431069485116,0.5658061545952809,0.0298054991828451,0.0,0.8550251234546732,0.017094017094017,0.0296795105486984,0.0659836393778577,0.0512502846513989,0.0045344860777466,0.1745516890706368,0.4879445351719534,0.0,Cc1cc(S(=O)(=O)O)cc(C)c1O,2,1.882601855,Cc1cc(S(=O)(=O)O)cc(C)c1O
4235,0.5886759268157082,0.7542235721716396,0.0271937290920247,0.1183495595195496,0.4672502570032315,0.0244962839219488,0.1360069155219991,0.037442810715892,0.3489039719427133,0.3769772860778339,0.0095658209163945,1.0,0.7374523600686705,0.3566603189341342,0.2874001840903907,0.8434890214458849,0.0,0.5523086123220758,0.0452865429859377,0.0748073334105858,0.8556522743367158,0.0578879936860151,0.0449631245082805,0.161839325432849,0.0679633339924987,0.064507624145657,0.1745255457061749,0.4880120672494844,0.1954592967631142,O=C1CSC(=S)N1/N=C(\O)Cc1c[nH]c2ccccc12,1,2.849362532,O=C1CSC(=S)N1N=C(O)Cc1c[nH]c2ccccc12
9548,0.5740446384081539,0.9368128806455496,0.0049367564678635,0.2595043368633359,0.4744661592002505,0.011719501361781,0.0660274523775603,0.0315426080321279,0.3524658694710768,0.3138585815356574,0.0761617270627306,1.0,0.5205540477222166,0.3572004679836557,0.1537798513325483,0.9496928145078748,0.0,0.500415279668365,0.0044790862233077,0.0506045201291112,0.8535974694620725,0.0209697614336688,0.0196739112369572,0.1030865518510365,0.0048356959214902,0.0252841765656193,0.2040017864428412,0.4882403169810905,0.06285178730739,CCN(CC)CCOC1(c2ccc(Cl)cc2)CCCCC1,2,2.7922249439999995,CCN(CC)CCOC1(c2ccc(Cl)cc2)CCCCC1
4954,0.4404118030195638,0.7527255327440163,0.0436984104990201,0.2702838006257883,0.4767966776116759,0.0748899533481506,0.0112545087803263,0.0320435444804839,0.3543467891328535,0.3985771785911386,0.0275796855209143,1.0,0.580168580642491,0.3571761997227984,0.2366449037905502,0.9495740054929964,0.0121174181933772,0.3910152707285789,0.0396472764497763,0.1055060483387352,0.8537213662492112,0.0460689494794071,0.0363585169171297,0.2354406419120197,0.1667438456428099,0.0150064331082411,0.034786421205657,0.4881996460508857,0.0,Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2,3,1.462803649,Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2
4273,0.6089617226333905,0.7641322642261026,0.0397632573883093,0.2673128732498909,0.5465542996380074,0.0,0.1358654200151097,0.0407063917541088,0.3490855109169074,0.3952377440377481,0.038731355634728,1.0,0.6169795790097842,0.356530418511877,0.2564458119147334,0.8451378964207549,0.0,0.4959700113336733,0.0476033117221313,0.0767670325442437,0.7354218537134539,0.0586886574306397,0.0605131421510659,0.3442913393836287,0.135836931736086,0.0231976174669111,0.1745121663205762,0.5229658383791046,0.3312502556846098,CCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=S)nc2nc[nH]n12,1,3.1548549089999995,CCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=S)nc2nc[nH]n12
391,0.5882350038953705,0.7488216241814867,0.0160810784061442,0.3269342661595954,0.4600440038559512,0.0237243870493498,0.0108976104809396,0.0120055346543455,0.3489249381299222,0.3996463933317579,0.0095658209163945,1.0,0.602841398643087,0.357450448245759,0.2603187016890737,0.9510910306578744,0.0,0.527828442940251,0.0145902552037499,0.0,0.855834448046688,0.0468001261401376,0.0268434369771265,0.1763701418245667,0.0355349626767267,0.0279410423104055,0.0348149475653569,0.4879708987326772,0.148609174579702,O=C1CC(=O)N(c2ccccc2)N1c1ccccc1,2,2.401870772,O=C1CC(=O)N(c2ccccc2)N1c1ccccc1
2751,0.573671163459059,0.7129032856251786,0.02182149290366,0.3557592018537508,0.3563158419422922,0.0118621935246749,0.0106926655008582,0.006034055035829,0.3473426951425815,0.3386013300275552,0.0103079165089854,1.0,0.6127182829892746,0.357422693865868,0.1944424727586091,0.951002530524202,0.0,0.5504420778414731,0.0197984949982938,0.080051535166625,0.8556414496924384,0.0125062767852494,0.0180185010057537,0.0812565659805728,0.0140064392381388,0.0060459814369954,0.0348051384411971,0.4880207996641853,0.2118009136723741,CC(=O)Nc1ccc(N)cc1,2,1.7786749830000002,CC(=O)Nc1ccc(N)cc1
530,0.5741379779426763,0.7686688544882697,0.0085908272135236,0.2810334310734495,0.4881419103525523,0.023439002723562,0.0121463559137577,0.0331305793291268,0.3524440104881531,0.3881649213996163,0.0279555612722805,1.0,0.5290631373245671,0.356330771625773,0.2030767068999568,0.9455444525996658,0.0,0.3765412077083755,0.0077944002442484,0.0794020542574952,0.8538089034172962,0.0496313717071075,0.0199204637064248,0.2772723395016074,0.1997104411046825,0.0225513457666365,0.0347677007021017,0.4881693287218969,0.0615330675794412,COc1cc2c3c(c1OC)-c1ccccc1CC3N(C)CC2,1,3.023225995,COc1cc2c3c(c1OC)-c1ccccc1CC3N(C)CC2
6995,0.5959847506168108,0.7112110924394632,0.0299372513311823,0.1139514550546468,0.38827470079971,0.0,0.1359137885885879,0.0274205802384581,0.6276019049183378,0.3573661687653875,9.134120781371808e-05,1.0,0.7400163631394687,0.3667850365043801,0.2888455015226773,0.8451031342758318,0.0,0.586344596737728,0.0474488604730518,0.0,0.7342814883031552,0.0126890169052664,0.0532300990266245,0.0268512759476997,0.0036267719411177,0.015390556102899,0.1745215191699803,0.5276557081073961,0.5781781665518293,c1nnc(NCNc2nncs2)s1,1,2.9160062630000003,c1nnc(NCNc2nncs2)s1
8201,0.9958082757036332,0.7458793594612808,0.0170787228567469,0.3343139251566783,0.3574748821040365,0.0339054987166697,0.010695401812071,0.0050394769050991,0.3473414481957793,0.4695002356696789,9.134120781371808e-05,1.0,0.8082661720263407,0.3574337144227047,0.3105112792398489,0.9509934464466384,0.0220802044914286,0.5256217367902232,0.0154954113611465,0.0530777646239325,0.9955053442697902,0.0154168328399009,0.0296661441749273,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.0608377744945806,0.4132079116292535,0.1141622607017203,O=[N+]([O-])c1ccc(F)cc1F,1,2.900615616,O=[N+]([O-])c1ccc(F)cc1F
12049,0.5732547749383101,0.7069455370200161,0.0170589283239969,0.2273817670886754,0.204328640270571,0.0118621935246749,0.2091793448654624,0.0114221629232772,0.3472448454013672,0.3527494760253408,9.134120781371808e-05,1.0,0.8022842098972784,0.3638345426987248,0.2268854671005635,0.9804961906245132,0.0,0.5557198469584583,0.0154774519135791,0.0,0.855639226712082,0.0,0.0165387673265194,0.0129087470659252,,0.0,0.5908965411757615,0.4880208031559602,0.20720618965242,NC(=O)CBr,1,3.139765777,NC(=O)CBr
575,0.5758723866106628,0.9379369202556852,0.0211682733229082,0.0212419751666342,0.4630139250409987,0.0335766908642588,0.1429066742112514,0.0229882405211857,0.351545699240771,0.4694899478799682,0.0783880138405032,0.8719352155699577,0.6744851166497448,0.360088145302243,0.1665459514136412,0.8269888238752016,0.006668792743928,0.4523526518813833,0.034255850290045,0.0753413952437183,0.8541541815868872,0.0088432731222457,0.0465568456285137,0.0412300144610273,0.009937452469845,0.0036275888621972,0.1748346642138215,0.4882693611989386,0.1267529920172289,CCOP(=S)(Oc1cnc(C(C)(C)C)nc1)OC(C)C,0,5.201914419,CCOP(=S)(Oc1cnc(C(C)(C)C)nc1)OC(C)C
8608,0.9959613378473228,0.7735599334209046,0.0260416872859716,0.3107188518135796,0.5148217037829202,0.0570833414103219,0.0116878852180195,0.0611646428527226,0.3472495274855569,0.4601961897198283,0.0097486974477096,1.0,0.7209556466352618,0.3565454616405061,0.2193086121553657,0.9466405682819072,0.040355357948262,0.4551409552576812,0.0236274492196619,0.1416365631396915,0.9954459912541798,0.0406702724732699,0.0568841139470715,0.2190247892822051,0.1748039219647202,0.0183221445355717,0.0608468291607555,0.4132079008124358,0.1582508485180086,CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1,2,1.965369881,CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1
1513,0.581584070715649,0.939119247703295,0.0434846295453195,0.0237609741866259,0.615648559696324,0.0593441834973329,0.1358289265286525,0.0366946186852804,0.3472006000072754,0.4320790018560029,0.0394734512273189,1.0,0.5953168342893429,0.3570393088389109,0.2373233570369586,0.8653292012623489,0.0298195609713891,0.1944013699423997,0.0394533144160485,0.1277291230816696,0.9952030080348032,0.0356326602231521,0.0578783512791102,0.6707931563205739,0.2948920155920682,0.0301962413527551,0.1650575084503858,0.4852838684113959,0.0555751102509519,CCOC(=O)C1=C(C)[N-]C(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1,2,2.802547286,CCOC(=O)C1=C(C)[N-]C(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1
13030,0.5740455038144885,0.939139464695711,0.0209544923692076,0.2424402659707185,0.4987602731703788,0.0369876821563288,0.0115088964032153,0.0470204609758356,0.3417742218100487,0.3886500518628262,0.0539597144001994,1.0,0.5536223829619971,0.3568702985876622,0.205065422760825,0.9481610212586272,0.0060587090966886,0.3922445288593247,0.019011871194842,0.1289807235806429,0.853723165676729,0.102325616836845,0.0264447055440349,0.2937047070615765,0.1700616527906663,0.0443920536426887,0.0347636426162454,0.4882052391856223,0.0614079211192663,C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,2,2.432594269,C=CCN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5
9774,0.9965243221747008,0.9361542609155762,0.017094558482947,0.275402136634575,0.5397587036242116,0.0443065588501541,0.0110017578424442,0.0464677830735412,0.353401659651387,0.4653245034259656,0.0565774043896353,1.0,0.6448611203013422,0.3572495201428738,0.204528775732562,0.9501033826030376,0.0116527067245972,0.4001014931642765,0.0155097789192004,0.0557414047738224,0.996618806058203,0.0575165145303901,0.0525567014942538,0.2083718953808351,0.0596824975372054,0.0212463502905193,0.0608763688327395,0.4131881772851195,0.1809702360884046,FC(F)(F)c1cccc(-n2nc(OCCCN3CCCCCC3)c3cccnc32)c1,2,2.729562462,FC(F)(F)c1cccc(-n2nc(OCCCN3CCCCCC3)c3cccnc32)c1
5855,0.5732578864255287,0.7460284645658655,0.0311249232961855,0.3352416053721084,0.4127950765135487,0.0471633897729119,0.0109171136626787,0.0189352202087238,0.3472629454402786,0.4684298977656929,0.0103079165089854,1.0,0.6435520886604383,0.3572543900871767,0.2160558148693118,0.9500152090607276,0.011973108738249,0.4144376564841919,0.0282394353549684,0.0,0.8568959808714101,0.0094099417609976,0.0301457441509632,0.0964274430638283,0.0456588129002588,0.0060459814369954,0.0348578759145374,0.4878630842336979,0.0709108541956759,CCOC(=O)c1ccccc1OC(N)=O,2,1.922623747,CCOC(=O)c1ccccc1OC(N)=O
2005,0.5755145759472968,0.7455762323853872,0.0133098438211365,0.2758231053826552,0.4672336529755133,0.011719501361781,0.0110414806479606,0.0258725069857828,0.6254574964213245,0.3331315981926568,0.0656706035752889,1.0,0.5197749648395479,0.3571929513023219,0.1638791588798533,0.9497457316183154,0.0,0.3806266558374063,0.0120759325443149,0.0567212543406513,0.8536010704386715,0.0209347196728729,0.0201234454633265,0.2051021879639787,0.0349164124699611,0.0368639181238641,0.0347526438255925,0.4882402417974023,0.1252520472229694,c1ccc(C2CCCCC2)c(OCCC2=NCCN2)c1,0,4.4714065210000005,c1ccc(C2CCCCC2)c(OCCC2=NCCN2)c1
11568,0.5769727195131769,0.5103978308960031,0.0197193135256042,0.3038848015781307,0.2904098105702824,0.0,0.0064861631410186,0.006678571760182,0.3252537372997592,0.2917529975126359,0.0379892600421372,1.0,0.5048191033865701,0.3613491457574972,0.1185585165489325,0.9703748391531788,0.0,0.5004072613993125,0.0178912016666367,0.0280895348853616,0.7230245483269855,0.0,0.0113226712470995,,,0.0,0.0177826638860681,0.5348761797369042,0.2664103270870908,N#CCCCCCN,2,2.136086097,N#CCCCCCN
10904,0.4430920066220745,0.9405389214394156,0.0270314139234743,0.0306206844479311,0.3956925430392221,0.0416530451411508,0.1360108145128036,0.0287123728037943,0.3462879677903177,0.4046352310418464,0.0394734512273189,1.0,0.6391669325069643,0.3607654779423076,0.1646243881789558,0.8446601882820274,0.0195286314759763,0.5167022323587278,0.0305454284226216,0.0473178283975037,0.8553251401979614,0.0,0.0372242336712919,,,0.0,0.1745588595605844,0.4878888282545812,0.0,CCCS(=O)(=O)C=CS(=O)(=O)CCC,1,3.079806903,CCCS(=O)(=O)C=CS(=O)(=O)CCC
12353,0.5763825224671362,0.766501196716851,0.0206575743779568,0.2837006969817257,0.4483632687344256,0.0348811838232726,0.0084726307197957,0.0173924676856315,0.3489016515300102,0.5148617985623376,0.0578631915832049,1.0,0.6022024986435459,0.3593871589836833,0.1683283207804992,0.9604710976907832,0.0059250464290919,0.414920190228711,0.0187424794813311,0.0280895348853616,0.8565938494045741,0.0282886979555156,0.0327402153700014,0.110531509536629,0.0668855020008918,0.0134469590584442,0.034844028284836,0.4879125661397149,0.1520268670019494,CCOC(=O)c1c[n+](C)c2n(c1=O)C(C)CCC2,2,2.224111599,CCOC(=O)c1c[n+](C)c2n(c1=O)C(C)CCC2
10357,0.5747670106218246,0.934972052559145,0.0104119242265286,0.2631824604012398,0.3664112601450517,0.0346731887198399,0.0091133895583092,0.0452966386740398,0.3470317672274678,0.414906508250617,0.0103079165089854,1.0,0.5406035058105236,0.358862886601221,0.1157531748551473,0.957842655165942,0.0,0.4212842503430529,0.0094466694204486,0.0243809785274503,0.8565233891271925,0.0,0.0192152417933119,0.0177260087169334,0.0145070877644708,0.0,0.0348392761716706,0.4879542900628069,0.1094896394514739,C=C(C)C(=O)OCC[N+](C)(C)C,2,1.935124192,C=C(C)C(=O)OCC[N+](C)(C)C
8146,0.5736815729636648,0.728972431300645,0.0470001385617292,0.2846610421629276,0.4711413619665603,0.0599401723330797,0.0109528711731655,0.042667131012938,0.3472089984686067,0.4207274110808824,0.0368708219195856,1.0,0.6410723201468737,0.3572465405235233,0.1928225378082507,0.9500471618115162,0.0360807777155756,0.4076043922911347,0.0426429123040175,0.0280895348853616,0.8566513037465219,0.0063445084526332,0.041487449728413,0.1413677087545315,0.0738832308180395,0.0069812980203296,0.0348639486612568,0.4878611657356532,0.1118155895226803,COC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(=O)O,3,1.4688005919999998,COC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(=O)O
10496,0.4422546607589985,0.9402589534725306,0.0147667214315406,0.2428427679501458,0.4860242198575007,0.0244962839219488,0.0116694365904111,0.0112589689847476,0.347282275129166,0.3994849927008361,0.1050527135947942,1.0,0.460981492267459,0.3567285553552117,0.1594635129772204,0.9475129289868996,0.0112998879552949,0.5739169416484493,0.013397747885275,0.0,0.8556592519922372,0.0433160271801531,0.0113179007420613,0.2156416008826743,0.0692066715822917,0.0241971109243516,0.0348386001288669,0.4879528719442764,0.0,CC(C)c1ccc2c(c1)CCC1[C@]2(C)CCC[C@@]1(C)C(=O)O,2,2.245,CC(C)c1ccc2c(c1)CCC1C(C)(C(=O)O)CCCC21C
3716,0.4399655962418978,0.935644413341598,0.011662938696332,0.2539196833292585,0.3028510335937628,0.0243535917590549,0.0074773689751835,0.0252610819904528,0.3524658694710768,0.2990904713216373,0.0197823962175663,1.0,0.5048191033865701,0.3604721421648204,0.1143505040082547,0.9656889422136248,0.0,0.4936705160831642,0.0105817065067078,0.0236892679203112,0.853240796296631,0.0155408083777263,0.0121652932097559,,,0.033839893307064,0.034756717571388,0.4882142880286723,0.0,CCC1(CO)COC1,2,1.625566013,CCC1(CO)COC1
2578,0.4426020461064381,0.7306113716923778,0.0208238484530572,0.2753746247857572,0.5088890117429765,0.0471633897729119,0.0111687597231731,0.0254887345313112,0.3488886123585352,0.4226150410477349,0.0482058353433089,1.0,0.5103639975293699,0.3572669340377166,0.1918437971267559,0.9501164541496177,0.0,0.4139922334648452,0.0188933388408972,0.0,0.85684109153227,0.0103605389184842,0.0250858896138361,0.2151112845498527,0.0310294205342592,0.0139625960406593,0.0348578328988078,0.4878635273319904,0.0,CCC(CCCCOC(=O)c1ccccc1)COC(=O)c1ccccc1,3,1.155,CCC(CCCCOC(=O)c1ccccc1)COC(=O)c1ccccc1
2581,0.4411004134114307,0.9378606036377088,0.0109622122369801,0.0212427712423355,0.35298347754639,0.0335766908642588,0.1429065264279631,0.0206073596724051,0.351357728554105,0.4281599974967002,0.0390059038209979,0.8892877814639655,0.6496222561234386,0.3617482970570617,0.1405027871564899,0.8269886357415869,0.006668792743928,0.5322751941854453,0.0249959591242973,0.0622072743309023,0.8540014368410167,0.0,0.0317356680535808,0.0129087470659252,,0.0,0.1748346586772002,0.4882528365412072,0.0,CCC(C)OP(=S)(OC)OC,0,3.872,CCC(C)OP(=S)(OC)OC
4796,0.5732466424306082,0.9349771434736944,0.0103010748431283,0.2656871869921701,0.3722510792936819,0.0,0.0660272804821494,0.0056617920940539,0.3532133454308206,0.3044245158549194,0.0381721365734522,1.0,0.5349022331268682,0.3572367745528937,0.1802253078693669,0.949851084752066,0.0,0.6074893259822125,0.0093460965140712,0.0462042531640608,0.5931126572872845,0.0125062767852494,0.0114485706836136,0.0732731466857112,0.0145070877644708,0.0060459814369954,0.2040017829568555,0.5357766092877213,0.0876354030097537,CC(C)(N)Cc1ccccc1Cl,1,2.742928516,CC(C)(N)Cc1ccccc1Cl
7303,0.5752325221135195,0.7732984094290731,0.0564025416180051,0.2839829810785627,0.6392792508751968,0.1061889730704987,0.0660281058295244,0.0928576149943476,0.348870557685272,0.4125257621090065,0.0870287263015384,1.0,0.6096064390450332,0.3566199795542136,0.2035320886033595,0.946982391353746,0.0237105185151159,0.3751054680508353,0.051173649898529,0.2044762465073955,0.85724562930724,0.0710186641172733,0.0830808936131062,0.5170241645728039,0.1927919226795355,0.0387153170064431,0.204001799708225,0.4878635274720547,0.0747822011558148,CCCN(CCC)C(=O)C(CCC(=O)OCCOCCOC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12)NC(=O)c1ccccc1,2,3.103974669,CCCN(CCC)C(=O)C(CCC(=O)OCCOCCOC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12)NC(=O)c1ccccc1
5253,0.5734047900152401,0.938130868515989,0.0286110176369286,0.248983672075633,0.388211211309711,0.0126340903972739,0.0087181754418866,0.0176279862039306,0.3525586411048707,0.2767137918394617,0.0676122194780557,1.0,0.5143603678795418,0.3594258815639375,0.100419296316034,0.9607194024803688,0.0056825382207575,0.673792932149589,0.0259585855139095,0.0,0.7121653746970861,0.0221732632194106,0.0171248019787507,,,0.0096190975643118,0.0347354110714618,0.4883121495300113,0.1651640967750451,CC1(C)CC(N)(O)CC(C)(CN)C1,2,2.053,CC1(C)CC(N)(O)CC(C)(CN)C1
5111,0.4433115224834052,0.7458032961205291,0.1377026465290286,0.2578345347889217,0.6100850113070193,0.2589137750943022,0.0071474284724379,0.2232078467114063,0.3524456210965746,0.4047862934276167,0.1813281799980908,1.0,0.590261771256892,0.3613470889620609,0.1583736530813886,0.9697120985982264,0.1481444886024701,0.5177323980197175,0.1249366929473248,0.0,0.8548729600287159,0.0692435399898003,0.1297464119481132,0.1740626685792527,0.5394581262382439,0.0228008238561467,0.0349406703565471,0.4881005885458788,0.0,OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](O)O[C@H](CO)[C@H]3O)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,2,3.1248816230000003,OCC1OC(OCC2OC(OC3C(O)C(O)OC(CO)C3O)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C(O)C(O)C1O
13205,0.5755480967928011,0.710266064234639,0.0076961143332211,0.3097578407969806,0.4957848835532225,0.0,0.0052759571072097,0.1324481836861901,0.3524210607066064,0.2523889901227236,0.0285147803335563,1.0,0.4834678753255075,0.3626697894794397,0.0948573660247208,0.9767275589283744,0.0,0.5307001474285875,0.0069826332142023,0.0858951583658691,0.7133356940841609,0.0126890169052664,0.0421730960484383,,,0.0068828659315212,0.0176238587737178,0.5353886006969237,0.3307625932475328,CN(C)CCCN1CN(CCCN(C)C)CN(CCCN(C)C)C1,2,2.125,CN(C)CCCN1CN(CCCN(C)C)CN(CCCN(C)C)C1
7233,0.5877797985752282,0.9398478180777032,0.0310497040717353,0.0319751428267668,0.3331273529208276,0.0320905086442613,0.1359161599699903,0.0252226711777974,0.3457337890575937,0.4468938129804751,0.0294397524574623,1.0,0.7144134565190382,0.3622057601017441,0.1298477332255808,0.8462748418273133,0.015876322437322,0.5632202158226134,0.0311811928665073,0.0264315859727644,0.855022595832178,0.0,0.0365050372350315,0.0043029156886417,,0.0,0.1745516864167027,0.4879633841361104,0.2418010931752268,CC(C)NNCS(=O)(=O)O,1,2.707358525,CC(C)NNCS(=O)(=O)O
5402,0.4423109119092494,0.9365869973038764,0.0264296601278726,0.2640496905485026,0.4483748182810675,0.0488498756810038,0.0116638808672393,0.0220830996104075,0.3472809098814458,0.4416106673813462,0.0681714385393314,1.0,0.5385813741867671,0.3566265451538735,0.1823382808159376,0.9469405638388598,0.0114845687697843,0.3965096767024944,0.0239794543919828,0.0524282837148027,0.8556946506192039,0.0317814563473305,0.0238975340567993,0.0663229483855636,0.1399420668643643,0.0089544531264267,0.0348427778375795,0.4879290590212347,0.0,Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)O)O2,2,1.7649819830000002,Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)O)O2
7537,0.6027258854046023,0.9414160160947193,0.0912330014450008,0.0320194571315445,0.5768037921380709,0.0768151076857966,0.1359582285653046,0.0314481511338973,0.3449566455441081,0.4699381685387619,0.0145387629168595,1.0,0.7626968035401674,0.3559288274428447,0.2815046865191323,0.8461032165480694,0.0524471222811767,0.5355015031866854,0.0887951006627035,0.024880933399369,0.855345835780657,0.046697915206741,0.0932532194485514,0.2923624125042431,0.2210492767514766,0.020881239730196,0.174561088346213,0.4878236837961445,0.199247699050682,Nc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccccc4)c(O)c3c2N)cc1,2,2.257322515,Nc1ccc(N=Nc2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(N=Nc4ccccc4)c(O)c3c2N)cc1
8424,0.5746130632571964,0.7284333840834085,0.0128031037827352,0.2890315217070383,0.4117024046650828,0.0118621935246749,0.0110177560547496,0.0253613566513157,0.3490302957101537,0.3910897927317831,0.0292568759261472,1.0,0.5477617270576953,0.3571811711798287,0.1581977285354538,0.9497616388606606,0.0,0.5115172776218448,0.0116161706865896,0.0865446392749989,0.8556555164807148,0.0094099417609976,0.0190136219780961,0.1017606829483459,0.0290743092878209,0.0060459814369954,0.0348052196976198,0.4880204807144696,0.1660653921815979,CC(C)c1ccc(NC(=O)N(C)C)cc1,2,1.95902455,CC(C)c1ccc(NC(=O)N(C)C)cc1
9271,0.9965235467961108,0.936183404960204,0.0413903679803638,0.2686164686530154,0.4664753500511571,0.0695747396447019,0.0084437691421775,0.0390614565145486,0.3489024710713846,0.4953029400291198,0.0458831589934066,1.0,0.8037838383935296,0.359417119347069,0.2229949061497452,0.9607096822705922,0.0476753513001056,0.5025204247905902,0.0375532048634183,0.0551992202038943,0.9966183454301226,0.0416039259757534,0.0611066746501752,0.0914821786093379,0.0752348684251875,0.0228780871456584,0.0608763465867463,0.4131881222050286,0.1323430260399207,O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1C(F)(F)F,2,1.83011241,O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1C(F)(F)F
3674,0.4423118078506429,0.7075249785968948,0.0215245749124091,0.3141649994328637,0.2919750110318114,0.0363584774466237,0.0063757991637394,0.0171051647851753,0.3468236471778698,0.3954886315536909,0.0292568759261472,1.0,0.5756459485876599,0.3614634761898583,0.1610993928089532,0.9702356329064378,0.0059250464290919,0.5193101597285879,0.0195291032847829,0.0280895348853616,0.8558200138404264,0.0,0.0167854642962876,0.0365114503477506,0.0048356959214902,0.0,0.0348430251323404,0.4879126790956344,0.0,CC(=O)CCC(=O)O,2,1.7977203380000002,CC(=O)CCC(=O)O
12134,0.4423141590315178,0.7518128217477231,0.0215245749124091,0.3287349838670393,0.4474886178132768,0.0363584774466237,0.0116487887795314,0.0171051647851753,0.3472848579565701,0.4261183968481086,0.0103079165089854,1.0,0.5303441805156587,0.3567769845862876,0.2565046432256525,0.9476893205674428,0.0059250464290919,0.5350846945001828,0.0195291032847829,0.048677497658882,0.8558308978978473,0.0180689553384347,0.0173221075537737,0.2014500378754061,0.1007608521160168,0.0122172715355769,0.0348430956946535,0.4879126563868224,0.0,Cc1ccc(C(=O)c2ccccc2)c(C(=O)O)c1,3,1.632489831,Cc1ccc(C(=O)c2ccccc2)c(C(=O)O)c1
2096,0.4437588827687575,0.9378661030167538,0.0296799224054316,0.0307404099441778,0.4742904047224527,0.0557996044339642,0.1357305212082623,0.0134201716986649,0.3489974898022709,0.5704428896685865,0.0307410671113289,0.8324654647981871,0.6267906501022285,0.3565319165079958,0.2115385515141132,0.8698212307337901,0.0133485723954359,0.4061392219596675,0.0304520392952712,0.0766411871666758,0.8580903048461694,0.0285878932900049,0.0457088130905324,0.1296720930036152,0.0668855020008918,0.0084423393700178,0.1650821918198938,0.4877339462101754,0.0,CCOP(=O)(OCC)Oc1ccc2c(C)cc(=O)oc2c1,0,4.032115576,CCOP(=O)(OCC)Oc1ccc2c(C)cc(=O)oc2c1
4970,0.574761533268916,0.937522172592278,0.0290583740770799,0.2503894810424263,0.5123681415888269,0.0363584774466237,0.0119901568629242,0.0386153771291499,0.3472623998914211,0.41674086703352,0.0660363566379191,1.0,0.5845360228459009,0.3564189879227412,0.2236957695055161,0.9460238794605296,0.0114949015685323,0.5170115854715209,0.0263644690289326,0.1249281873036615,0.8558274417584949,0.1517190628425227,0.0319497884889722,0.2013616998677573,0.298340322375675,0.0811400861152498,0.0348171086872903,0.4879716081220818,0.108142243289822,CC(=O)C1=C(O)N2[C@H](C1=O)[C@H]1c3c[nH]c4cccc(c34)C[C@H]1C2(C)C,0,3.970541867,CC(=O)C1=C(O)N2C(C1=O)C1c3c[nH]c4cccc(c34)CC1C2(C)C
5363,0.5742307077194104,0.7080290422355072,0.0116946099487321,0.3424788168862823,0.3332596165212107,0.0235816948864559,0.0079501112836127,0.0319776727717098,0.3491024592124607,0.4184049028810061,0.0103079165089854,1.0,0.5808767303977438,0.3599009761764466,0.132440557739227,0.9629961423578716,0.0,0.4137225658806714,0.0106104416228156,0.115368114465509,0.8565195439135601,0.0,0.0186961930450739,0.0243960032341917,,0.0,0.0348392662884278,0.4879543209094039,0.1238832578699955,CCOC(=O)C=CN(C)C,2,1.502688043,CCOC(=O)C=CN(C)C
5710,0.5732469770697646,0.7394737132771761,0.0103010748431283,0.3235074870470074,0.3209322736647308,0.0,0.0109557814041522,6.257541731269304e-05,0.3526891690997299,0.3016894496419821,0.0197823962175663,1.0,0.4751170418987293,0.3572150952402013,0.165894862687515,0.9499444753715044,0.0,0.6067236149506356,0.0093460965140712,0.024880933399369,0.593571514320052,0.0125062767852494,0.0058371831481013,0.0732731466857112,0.0145070877644708,0.0060459814369954,0.0174252422139177,0.5357765660872784,0.12208237106799,CCc1ccccc1N,2,1.983071155,CCc1ccccc1N
2517,0.1378282066740481,0.7110508181875773,0.0,0.3560433398458459,0.3327143809122252,0.0,0.0106149044075132,6.257541731269304e-05,0.3523128843267162,0.2641944709499004,0.0409576424125007,1.0,0.374577300826533,0.3576039254550464,0.1312192054314444,0.9517947505316924,0.0,0.5970348964725769,0.0,0.0,0.5758505234355151,0.0,0.0,0.0539591394899582,0.0036267719411177,0.0,0.0026253527994931,0.7863857853916973,0.0,C/C=C(C)\C=C\C=C(C)C,2,1.856,CC=C(C)C=CC=C(C)C
10375,0.5745879773061728,0.9410504788514475,0.0300718541538826,0.0311768919961791,0.3403608046865115,0.0438888379218416,0.1358610046911184,0.0148910742968722,0.3490717039346068,0.479784079179123,0.0103079165089854,1.0,0.8051811140057835,0.3592254611783433,0.2539765986718522,0.8481275463011474,0.0160778412460741,0.4842565734627613,0.0302939961566782,0.0265811120099755,0.8556993003875337,0.0207210778369684,0.0374935884605146,0.0258174941318504,0.0072535438822354,0.0070247956250888,0.1745481556348629,0.487976747428087,0.1223395091501017,CC1=CC(=O)N=S(=O)(O)O1,3,1.477158522,CC1=CC(=O)N=S(=O)(O)O1
4921,0.5759213865377564,0.9578039367517852,0.0,0.236033302034533,0.4939671448141851,0.008711696246167,0.065957249457771,0.0107464385033399,0.3524256537478181,0.3851093689068812,0.132916933659261,1.0,0.4809819457173617,0.3571981917361904,0.1411739853692095,0.9498204115700668,0.0,0.618314748424108,0.0,0.0524282837148027,0.5911703504508491,0.0044862449501523,0.0182348990023153,0.0507030618026812,,0.0069812980203296,0.2040158275084316,0.5354811604069968,0.0552208623727569,CCCCCCCCCCCCC(C)(c1ccccc1)[N+](C)(Cl)Cl,2,2.70888867,CCCCCCCCCCCCC(C)(c1ccccc1)[N+](C)(Cl)Cl
12076,0.4422713222150194,0.7401193520987004,0.0104119242265286,0.3212393633305836,0.3444451553734658,0.0235816948864559,0.0109483150909637,0.0060968568336358,0.3491647509774939,0.4062026050813738,0.0095658209163945,1.0,0.5477532620785761,0.3572399718516952,0.2673230018255416,0.9499823331491862,0.0,0.4445836250964755,0.0094466694204486,0.024338748829441,0.8566103042214784,0.0350128756908236,0.0125800690730312,0.0953070480613632,0.0274166778706938,0.0183213194472593,0.0348392920108765,0.4879544148054316,0.0,O=C1Cc2ccccc2O1,2,1.688048285,O=C1Cc2ccccc2O1
8870,0.4414172243582845,0.7310631808100988,0.0067578534808685,0.2989047759845767,0.357177034134059,0.0118621935246749,0.0660252762527967,0.0053620662121454,0.3473384043798731,0.3670382053525239,0.0205244918101572,1.0,0.5724422079529328,0.3568650241928475,0.2392966009207081,0.9481468544898858,0.0052035572827264,0.5541975514603191,0.0061313553995079,0.024338748829441,0.8556413465719629,0.0154168328399009,0.0113264345661464,0.0934203933990183,0.0426752498792811,0.0052359735152472,0.2040017829513714,0.4880212024949454,0.0,Cc1cc(C)cc(C(=O)Cl)c1,2,1.632082456,Cc1cc(C)cc(C(=O)Cl)c1
8514,0.442859011722978,0.937856753598092,0.0177200657178487,0.0307417865933642,0.3523074010284736,0.0448711045117825,0.1357304501553735,0.014436951364793,0.3513504620218909,0.5695351313240001,9.134120781371808e-05,0.8408106868073691,0.8098292370080918,0.3607258308743716,0.2503922489439198,0.8698220744247157,0.007764696462892,0.467880416297753,0.0196009410750525,0.0622072743309023,0.8550470672907102,0.0,0.0429899003213659,0.0129087470659252,,0.0,0.2040149853905425,0.4881027121623792,0.0,COP(=O)(OC)OC=C(Cl)Cl,1,3.545004558,COP(=O)(OC)OC=C(Cl)Cl
12647,0.5747149713997517,0.7662077892902296,0.0219679724460104,0.3165742769231518,0.4047817045916897,0.0352820916812366,0.011103067443194,0.016941715036893,0.3526418399262907,0.4443992080115019,0.0205244918101572,1.0,0.6245599134452943,0.3570713160328558,0.2130748392729581,0.9492636155094856,0.0,0.3938176735942785,0.0199313949102925,0.050673107861276,0.8558418370640356,0.0433411335447726,0.0259094904791938,0.0780530153352508,0.088255949006193,0.0130391428036831,0.0348315811907249,0.487972812309066,0.089624303658019,CCOc1occ2cnc(C)c(O)c12,2,1.953573158,CCOc1occ2cnc(C)c(O)c12
9019,0.4433405057843427,0.9359891121849993,0.0453017676517745,0.2539578477632053,0.549507351021591,0.1060462809076048,0.0086834560261001,0.064272489926662,0.3415545393305316,0.4236725628608908,0.0394734512273189,1.0,0.5518710857361043,0.3596635868198636,0.1705787832012255,0.961731299414745,0.0344498687687737,0.4139347029904148,0.0411019917027351,0.1063244480399021,0.8575234625778192,0.0,0.0560448943596728,0.1207579632439092,0.0103200326674192,0.0,0.0349003322235601,0.4878635210535783,0.0,C=CC(=O)OCC(CC)(COCC(CC)(COC(=O)C=C)COC(=O)C=C)COC(=O)C=C,3,1.79381552,C=CC(=O)OCC(CC)(COCC(CC)(COC(=O)C=C)COC(=O)C=C)COC(=O)C=C
4473,0.5818326017137234,0.7549781606166046,0.0421663136641659,0.3243833788357744,0.4008865891197294,0.036995677846116,0.0109802872306267,0.0151784905439973,0.3468508863715378,0.4829551741775005,0.0103079165089854,1.0,0.7339218605395538,0.3571702930863862,0.2622806373521708,0.949704181526174,0.0267709332027186,0.5245107881817797,0.0382572152080601,0.0,0.995357143469088,0.0154075728370171,0.0418993668127148,0.0659836393778577,0.0512502846513989,0.0045344860777466,0.0349789257149775,0.4852275402293253,0.1798260321082035,Cc1c(O)cc([N+](=O)[O-])cc1[N+](=O)[O-],0,3.899018999,Cc1c(O)cc([N+](=O)[O-])cc1[N+](=O)[O-]
12949,0.5745861102579,0.7548585758628837,0.0177398602505987,0.2907140599098503,0.5274083420486718,0.0235816948864559,0.0112631254289402,0.0490833294390448,0.3491716176101867,0.3757784519021856,0.0478294928133482,1.0,0.5523682193004095,0.3570702056562623,0.1848219679088984,0.949167458017338,0.0,0.3816120290061157,0.0160952569098974,0.1573607522807968,0.8556711276202322,0.0699638526776647,0.0343530663021692,0.2561245566268825,0.086051131112037,0.0487582022333834,0.0348069173931408,0.4880099064306751,0.1451802422697757,CCN1C(=O)c2ccccc2C1Nc1cccc(OCCN2CCCCC2)c1,2,2.737231553,CCN1C(=O)c2ccccc2C1Nc1cccc(OCCN2CCCCC2)c1
130,0.9976124231440292,0.966557714434576,0.0184207921772006,0.2449541317485369,0.4613396075112079,0.1557016627410979,0.0052974332460424,0.0418266525380621,0.347179936527818,0.5782417266713797,0.044710925954249,1.0,0.6294351270887472,0.3625190154607557,0.3145636747436494,0.9752542023402244,0.0359393814903057,0.5955480990231283,0.0167130619062157,0.0,0.9976454631732142,0.0,0.0794822809107214,,,0.0,0.0609415556525663,0.4130333682287781,0.0,O=C(O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F,2,2.162935371,O=C(O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
669,0.5747376142775169,0.7632071563112677,0.0301708268176329,0.2909247370949856,0.3879157823126939,0.0244962839219488,0.0661203732798684,0.0162971983125401,0.3473069683130819,0.4516586124494368,9.134120781371808e-05,1.0,0.8519548201684373,0.3584871585929143,0.3877055098618937,0.955916205223133,0.0115767573244077,0.5698034078046512,0.0273737899822201,0.0,0.8556593221046076,0.0182534351379825,0.0412055465077724,,0.1174785285572153,0.0030418257338603,0.204019380305117,0.4879528428231184,0.1798542789418502,Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl,2,2.453428069,Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl
65,0.4405175681169766,0.9378578109795364,0.00730814149132,0.0157209833969953,0.4220364587678576,0.0223844605761725,0.1437071327918843,0.0195771861397209,0.3513628963071743,0.3752534604361364,0.0073150520623366,0.9028234607765132,0.7835708989188517,0.3574705815620105,0.2733549643962671,0.8234934201460026,0.0056513233957859,0.526123004779846,0.0398556060415581,0.1055966260229412,0.8535442110944137,0.0125062767852494,0.0445562053143144,0.0777091382754388,0.0048356959214902,0.0060459814369954,0.2040017933135554,0.4882537518817628,0.0,COP(=S)(OC)SCSc1ccc(Cl)cc1,0,3.816822457,COP(=S)(OC)SCSc1ccc(Cl)cc1
7434,0.5959610255678516,0.9368172221623856,0.0246679467131178,0.2666253423620001,0.4685581181943515,0.0343675026457437,0.0115203773435798,0.0293621264062063,0.3524658694710764,0.396799060028886,0.0182880823436485,1.0,0.6469713337365387,0.3567641510280288,0.2199440375086457,0.9476568965594706,0.0057442031551818,0.3764085628833066,0.0223810635584849,0.0857706968736456,0.8558006861830004,0.0424899506077442,0.0400563760677154,0.1112996851420272,0.0274166778706938,0.021245709336936,0.0348156004941126,0.4879861495411137,0.1932293611067341,COC(Cn1cncn1)(OC)c1cc2ccccc2o1,2,2.436626919,COC(Cn1cncn1)(OC)c1cc2ccccc2o1
12020,0.5770467544386368,0.7646810535848915,0.0330727053187909,0.317423331977255,0.4047981829239386,0.0,0.0077674041908223,0.0197940761120096,0.3489022662068837,0.4770612798946358,0.0294397524574623,1.0,0.6952559932403728,0.3598667852851443,0.209966366378284,0.9633827344209286,0.0111656055526925,0.4982828322983773,0.0300066449955999,0.0286317194552897,0.8558746408533842,0.0377829216642632,0.0392990166631846,0.0527131645348513,0.0512502846513989,0.0096958076555531,0.0348155438857955,0.4879707585486631,0.3697441472149099,CCCn1c(=O)[nH]c(=O)c2[nH]cnc21,1,2.606090731,CCCn1c(=O)[nH]c(=O)c2[nH]cnc21
8412,0.4422725541964536,0.7129032856251786,0.0104119242265286,0.3541961841147829,0.3563158419422922,0.0235816948864559,0.0109566652657715,0.0060968568336358,0.3473426951425815,0.3963989809764989,0.0205244918101572,1.0,0.5286706772879272,0.3572192161163233,0.2036746680575554,0.949879945640804,0.0,0.443218931872382,0.0094466694204486,0.0302896683678868,0.8566092035804392,0.0125062767852494,0.0121815544386649,0.0812565659805728,0.0140064392381388,0.0060459814369954,0.0348393127391941,0.4879543800564474,0.0,CC(=O)Oc1ccc(C)cc1,2,1.911785601,CC(=O)Oc1ccc(C)cc1
12477,0.5958519719880544,0.7626329972417087,0.02182149290366,0.2981281780155589,0.4686067536466922,0.0244962839219488,0.0660274084286998,0.0211459146983685,0.3473575317907155,0.4518547864188328,0.0097486974477096,1.0,0.6652635709459677,0.3568315240557626,0.2861039982691915,0.948132913496787,0.0059250464290919,0.4811477974173387,0.0197984949982938,0.0455362232165648,0.8556600550445193,0.057487858968964,0.0317160991976557,0.2094368735824573,0.0708720116663381,0.0249434617646604,0.2040017862011435,0.4879527664729686,0.1359949572685473,O=C(O)c1nn(Cc2ccc(Cl)cc2)c2ccccc12,2,2.400550107,O=C(O)c1nn(Cc2ccc(Cl)cc2)c2ccccc12
3643,0.4400874304419433,0.9361798684033896,0.011662938696332,0.2654691815285797,0.3876385876116717,0.0243535917590549,0.0111137883226061,0.0124118755421647,0.3524412147897039,0.3575375312808727,0.038731355634728,1.0,0.4948661707924425,0.357114473599088,0.157292286470464,0.949325056461348,0.0,0.3751589388142674,0.0105817065067078,0.024338748829441,0.8535872881824811,0.0132021622020601,0.0121386048778757,0.0755652317859933,0.0239506741958061,0.0052359735152472,0.0347607032975536,0.4881987466307896,0.0,COc1ccc(O)c(C(C)(C)C)c1,2,1.717419993,COc1ccc(O)c(C(C)(C)C)c1
2490,0.5746125606739676,0.9365662852803848,0.0128031037827352,0.2439897481198988,0.4041623941915455,0.0118621935246749,0.0660262337870147,0.0363961910141786,0.3490471773922899,0.3866053630614116,0.0540967850417949,1.0,0.6143654443356613,0.3607859786237645,0.1575043910294976,0.96722983822092,0.0,0.510782021447912,0.0116161706865896,0.0616637058756298,0.8556553197768472,0.0791927296716559,0.0249262909978944,0.0752829791705981,0.017271424783737,0.1218339521839831,0.2040017836957321,0.4880204902976994,0.1780637503636557,CN(C)C(=O)NC1CC2CCC1(Cl)C2,2,2.219,CN(C)C(=O)NC1CC2CCC1(Cl)C2
587,0.5742610656975182,0.9388931159879812,0.0693996318216908,0.248981547656975,0.552288640552616,0.0972132388151963,0.0660276139709487,0.0758768174726265,0.3471350238793673,0.4224229788946383,0.0357528505756285,1.0,0.6845361784679802,0.3569582434788631,0.2377898702652354,0.9484303249626176,0.0756431152940707,0.5256166595458363,0.0629658231712792,0.0980903523089354,0.8563605956012325,0.0600812930556491,0.0656555447237003,0.1561316435108248,0.4796627286366337,0.0224112178657301,0.204001791220754,0.4879709071922758,0.0729968318891392,CN(C)C1C(=O)C(C(N)=O)C(=O)C2(O)C(=O)C3C(=O)c4c(O)ccc(Cl)c4C(O)C3CC12,3,1.838016537,CN(C)C1C(=O)C(C(N)=O)C(=O)C2(O)C(=O)C3C(=O)c4c(O)ccc(Cl)c4C(O)C3CC12
11427,0.3445435194487791,0.4710115853319995,0.0,0.2270432238969011,0.0971598494714073,0.0,0.2091793689286251,0.0049039782991658,0.3489240652223701,0.2390630518320519,9.134120781371808e-05,1.0,0.7489421799257624,0.3674366347465839,0.3583220890546869,0.995465390841895,0.0,0.7567864822453113,0.0,0.0,0.286543691361333,0.0,0.0106560359696318,,,0.0,0.5908965410038295,0.8017110885590879,0.0,ClCBr,3,1.23681931,ClCBr
1569,0.5911981680645775,0.7268686537319357,0.0244541657594172,0.3811317652844961,0.2941487800783422,0.0118621935246749,0.000478745724574,0.0254715459442109,0.3418062178916427,0.4076340092971958,9.134120781371808e-05,1.0,0.7129141427478298,0.3666858002855044,0.1526608064132075,0.9959014916925618,0.0059863973747327,0.5777191948743262,0.022187101524757,0.0616637058756298,0.8586161266282892,0.0,0.0301564624288573,,,0.0,0.0349011595063376,0.4858763951005036,0.4437951956159191,CNC(=O)N(C)N=O,1,2.621428533,CNC(=O)N(C)N=O
12863,0.5743475927832604,0.7286427797657891,0.002565371444407,0.3183839790651918,0.3993803496865612,0.0,0.0106824251015162,0.0391125822433186,0.3524381125907826,0.3011162066024865,0.0103079165089854,1.0,0.4758212299714663,0.3574511303300954,0.1366363693663829,0.9510923643739384,0.0,0.4740205201961456,0.0023275444047341,0.1107760917652382,0.7128567600946366,0.0051802694592421,0.0138382854571563,0.0554854058182344,,0.0069812980203296,0.0175276991580813,0.5355085106823883,0.1860571628882533,CCN(CCN(C)C)c1ccccc1,2,2.223294994,CCN(CCN(C)C)c1ccccc1
9231,0.3445560836900521,0.7394887164578142,0.0,0.296876117888765,0.3209322736647308,0.0,0.066027229130944,6.257541731269304e-05,0.341840965402269,0.310224378577509,9.134120781371808e-05,1.0,0.4955915634770945,0.3570801263127828,0.2631902209500753,0.9490934575833944,0.0,0.6074722479505728,0.0,0.0219728006738215,0.5933830821289896,0.0125062767852494,0.0058371831481013,0.0732731466857112,0.0145070877644708,0.0060459814369954,0.2040017817892927,0.7855053846109272,0.0,C=Cc1ccccc1Cl,3,1.425750486,C=Cc1ccccc1Cl
9336,0.4424961016157269,0.9585375661432368,0.0399453670896098,0.2374382584515762,0.5417737457847245,0.0725742627303536,0.010904691127183,0.046624697659551,0.3471735232922306,0.4007123900375207,0.096127330258753,1.0,0.5255141591653913,0.3575186831759025,0.1748604215900394,0.9513114564004628,0.0405912223861663,0.4192313568922144,0.0362421651909987,0.1035576056113457,0.8566609720434244,0.0981779093910121,0.035667954516629,0.2689035770265812,0.1435667978767651,0.0719538929542195,0.0348560312405885,0.4878975949812818,0.0,CC(=O)OCC(=O)C1(O)CCC2C3CC(C)C4=CC(=O)C=CC4(C)C3C(O)CC21C,3,1.619629604,CC(=O)OCC(=O)C1(O)CCC2C3CC(C)C4=CC(=O)C=CC4(C)C3C(O)CC21C
7657,0.6153189201920555,0.7491689220552644,0.0526851283675448,0.2682603430325451,0.4577238666233002,0.0243535917590549,0.00857816882793,0.0338365425656301,0.3413531020357219,0.4557894392622015,0.0468943980007062,1.0,0.7192734810235509,0.3592926489951118,0.2082432571533455,0.960107454582376,0.0294030837883992,0.4994079052579217,0.0478008656453727,0.101025514360823,0.8560891951521872,0.0450931211765536,0.0568516067672886,0.0914821786093379,0.0752348684251875,0.0228780871456584,0.0348211988947334,0.4879707578723715,0.3220133483762438,Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O,2,1.937795219,Cc1cn(C2CC(N=[N+]=[N-])C(CO)O2)c(=O)[nH]c1=O
3405,0.5736069930077548,0.9363488652855464,0.0355470219125477,0.2538268720089025,0.3958605882412351,0.0497644647164967,0.007738928228717,0.0476643924209982,0.3490820805779495,0.3772391004067534,0.0390059038209979,1.0,0.5812774204290619,0.360229304098233,0.1185333792725253,0.9645220536742004,0.0172969321175592,0.5565654626101545,0.032251575941524,0.0812244910585268,0.855643699437929,0.0,0.0293564770854766,0.0332590515680454,0.0145070877644708,0.0,0.0348103058218545,0.4880013356402031,0.0876546266418606,CC(C)(CO)C(O)C(=O)NCCCO,3,1.312291629,CC(C)(CO)C(O)C(=O)NCCCO
1153,0.9965239451672654,0.9361523735691016,0.0228230962608127,0.2754353062100517,0.5174253774731737,0.0796077550983911,0.0107410912668222,0.0239842926097164,0.349067664648575,0.4691259468522717,0.0575940481684961,1.0,0.6729207462757604,0.357450201094321,0.2154843258414631,0.9509634031218552,0.0236364622503778,0.3946279570171408,0.0207072430452039,0.0536485676304989,0.9966192504434506,0.0192038120407299,0.0495928041120037,0.1866348894605377,0.0498418839463487,0.010729178520388,0.0608763677890749,0.4131881085263326,0.0473004245362805,CCCCOC(=O)C(C)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1,2,2.1503239080000003,CCCCOC(=O)C(C)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1
3765,0.5769663738149851,0.7312649363035918,0.0130723094281359,0.3062818991317599,0.4655877452724316,0.011719501361781,0.011782733414519,0.0067413735579888,0.3253623196343312,0.3457762545020879,0.038731355634728,1.0,0.5032044363128348,0.3566256687259654,0.2091643567560304,0.94702161743457,0.0,0.3797766252645489,0.0118604191735062,0.0,0.8535994181748378,0.0188198835219952,0.0125062215146082,0.2076826189718033,0.0274887336643547,0.012091962873991,0.0347526410924563,0.4882402876202449,0.0542408508937298,CCCCCOc1ccc(-c2ccc(C#N)cc2)cc1,3,1.548767649,CCCCCOc1ccc(-c2ccc(C#N)cc2)cc1
5073,0.5741373494581017,0.9380127063277433,0.0165996951641956,0.2514042661265439,0.4806793871626655,0.0360730931208359,0.0114346599833967,0.0434463201217227,0.3526539321711243,0.3867534977663681,0.0547018099927903,1.0,0.5566609402974493,0.3569084543905564,0.187753463993741,0.9483503331270834,0.0060587090966886,0.3786762602707301,0.0150607927300156,0.0810600031700924,0.853886138357644,0.0751005414196526,0.0263846614312266,0.222543699856824,0.0929893578341662,0.0322688912675806,0.0347706971187991,0.4881774210658613,0.0637603457041864,COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2,1,3.58336354,COc1ccc2c3c1OC1CC(O)C=CC31CCN(C)C2
7532,0.5754562464986532,0.7628844244968224,0.0047704823927631,0.3178764800257239,0.5337215121454683,0.0112994889368166,0.0117895198791415,0.0189281604804991,0.3528312119796843,0.4467546823693819,0.0205244918101572,1.0,0.4847275248094611,0.3566142676192408,0.2070472907206504,0.9471350428376992,0.0,0.4573735552935954,0.0043282268637416,0.2644669755230344,0.7180607390583261,0.0681249513771964,0.0213481246464037,0.319436717203329,0.0995670593553929,0.0383695143211927,0.0176322832943416,0.5352591296439744,0.1385651055516708,Cc1cc(/C=C/c2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1,1,3.37584076,Cc1cc(C=Cc2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1
8059,0.5733596265607404,0.9409828384200204,0.0341178566479938,0.0319150880348036,0.3727258748418497,0.0208265225705754,0.1359209657665476,0.0085720004606992,0.3457848499505909,0.4146842283350169,0.0169724083022326,1.0,0.7304200660927515,0.3572706308375339,0.207101267055827,0.8463206055160543,0.0099489743934044,0.5449805974835242,0.0339649072394532,0.0286317194552897,0.8550194393081674,0.0088432731222457,0.0296461339424195,0.0851659693582735,0.0048356959214902,0.0060459814369954,0.1745509654832097,0.4879907914600642,0.1782014847638301,NCc1ccc(S(N)(=O)=O)cc1,3,1.305709706,NCc1ccc(S(N)(=O)=O)cc1
3989,0.5740465019250844,0.7460174189233434,0.0160494071537441,0.2868837400562886,0.4374510999788454,0.0244962839219488,0.0660273509429053,0.0244909616704864,0.3473101866064473,0.4037865808298244,0.0190403006249754,1.0,0.6306750995305416,0.3571852686945073,0.2249312285409233,0.9496501000264038,0.0117990747112911,0.4840866148890362,0.014561520087642,0.0572634389105794,0.8556560203897029,0.0222986276401902,0.0244721970839048,0.1407418841576552,0.0654095241471157,0.0133475088055415,0.2040017850156023,0.4879528736292272,0.0809503609241275,CC(C(=O)O)c1ccc(N2CC=CC2)c(Cl)c1,1,2.855598529,CC(C(=O)O)c1ccc(N2CC=CC2)c(Cl)c1
12748,0.5911677393847261,0.9411696790343484,0.0392525584433579,0.0309758484377039,0.4681145102868768,0.0326887160952503,0.1359124493059832,0.0623077436169287,0.341801411268649,0.4099319108481535,0.0394734512273189,1.0,0.7272836339263948,0.3624429717838927,0.1565082140357459,0.846467195498399,0.0159353717681372,0.5286494279275611,0.0386235879384349,0.1116187450956113,0.8586371374344863,0.0,0.0631433061397257,0.0259193402673585,,0.0,0.2040017881659305,0.4858748425029614,0.2421725347187568,CCCN(CCC)S(=O)(=O)CCNC(=O)N(CCCl)N=O,1,3.1371628780000003,CCCN(CCC)S(=O)(=O)CCNC(=O)N(CCCl)N=O
10681,0.996709091587068,0.9664826966911364,0.0188364773649517,0.2444065675416243,0.3853307117575407,0.0651741149767461,0.0063866654467775,0.018023563826867,0.3252278776573208,0.548328994080264,0.0263089590090474,1.0,0.5691256524531575,0.3613197013499639,0.3732849371439735,0.9705010396524824,0.0176358513792743,0.5325399107970286,0.017090210305131,0.0,0.9965695056910656,0.0,0.0449882763786154,,,0.0,0.0608890550529976,0.4131174475659582,0.1622631881031946,N#CC(F)(F)C(F)(F)C(F)(F)C#N,2,1.890500553,N#CC(F)(F)C(F)(F)C(F)(F)C#N
9480,0.4401955663418906,0.7051269254977135,0.0153170094419921,0.2813395813556477,0.3943218118142246,0.0360730931208359,0.0067596704924239,0.0381102884387411,0.3524254231295785,0.2926053695718071,0.0674293429467405,1.0,0.4776024322790459,0.3612045958544992,0.0977585104916429,0.9693510587169666,0.0,0.4950757042785871,0.0138970205276485,0.0,0.8534760863204977,0.0,0.0188522439063815,0.0431316536236189,,0.0,0.0347684169009293,0.4881890451147811,0.0,CCCCC(CC)OCCOCCO,2,1.841942293,CCCCC(CC)OCCOCCO
6069,0.5777375790108461,0.7663409343663921,0.0238049050852154,0.2780041430332661,0.4479948531948798,0.0,0.0071672338302427,0.0285832025196111,0.3488746445394425,0.4745895770511554,0.0563790003980231,1.0,0.6149104575102321,0.3607863533453629,0.1550557270627157,0.9674165255141072,0.0056475573249734,0.4772856370520474,0.0215980316445465,0.1189271447862092,0.8559266156784505,0.0217482732900857,0.039607463565965,0.0762526159892358,0.0387730376799495,0.0246478148595552,0.0348156721099219,0.4879700503343944,0.2906502298750644,CN(C)c1nc(=O)n(C2CCCCC2)c(=O)n1C,2,2.242080386,CN(C)c1nc(=O)n(C2CCCCC2)c(=O)n1C
597,0.4423239872264011,0.7281576165365179,0.0177200657178487,0.3109092717555001,0.4172164835072443,0.047020697610018,0.0091191100724821,0.0394908475370164,0.3470567064771931,0.4123487497792446,0.0394734512273189,1.0,0.5157573930311546,0.3588628643691245,0.1278507483885519,0.9578425486379402,0.0,0.4171255298840878,0.01607729746233,0.0532844822103762,0.8565552831299071,0.0,0.0255009763769186,0.0305366478199363,0.0145070877644708,0.0,0.0348437353421573,0.4879295064326016,0.0,C=C(C)C(=O)OCCOCCOCCCC,2,1.922810891,C=C(C)C(=O)OCCOCCOCCCC
11996,0.4401782942251415,0.7705146598572529,0.00730814149132,0.2857767078164564,0.4687700959536095,0.023439002723562,0.0662542608995729,6.257541731269304e-05,0.3542513519167871,0.4315146171785761,9.134120781371808e-05,1.0,0.6301908417243794,0.357415957031766,0.502881415552461,0.9502273253352056,0.0,0.4167260166254988,0.0066306280418814,0.0530777646239325,0.8542431555765619,0.0468503217161131,0.0490799759973611,0.092464460109048,0.2356532141746346,0.0102025936749299,0.2040457755759923,0.4881858677548463,0.0,Clc1cc2c(cc1Cl)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1O2,0,5.642635666,Clc1cc2c(cc1Cl)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1O2
7920,0.5884733490776488,0.7303639171541231,0.044739602921673,0.3159518803318262,0.4637906409577766,0.0349714871712776,0.0089348193851409,0.055326430440524,0.3472970732283582,0.5108557105485675,9.134120781371808e-05,1.0,0.7043031892349702,0.359125900310071,0.1985169287811956,0.9592989051024676,0.0048868076169572,0.4417331126606467,0.0405919433918212,0.1145268778211588,0.9952015695161972,0.0277177700807037,0.0579058863551903,0.0797808868215285,0.011975337097903,0.0201448497872134,0.0349620163079268,0.4852844660365066,0.319441619009143,O=C(CN1CCNCC1)N/N=C/c1ccc([N+](=O)[O-])o1,1,2.972,O=C(CN1CCNCC1)NN=Cc1ccc([N+](=O)[O-])o1
6420,0.5747138676822201,0.7106917337773564,0.005103030542964,0.2920680157334396,0.2985561108916494,0.0,0.0660243755829985,0.0051008047451051,0.3527269728762421,0.3088091876227309,0.0087677967453481,1.0,0.6202473878658852,0.3585567661299459,0.2534732064903111,0.9566736837140642,0.0,0.5320424303835147,0.0046299455828738,0.0271096853185327,0.7151698032101985,0.0063445084526332,0.0123577310598443,0.0392661070671372,,0.0054076901935295,0.2040017804654398,0.5354242324252981,0.1558112041501554,ClCc1ccccn1,1,2.60607509,ClCc1ccccn1
3592,0.5770724529968414,0.7305013733859747,0.0410063540450127,0.3411866859600245,0.3957659117463842,0.0356930943030305,0.0053978527343734,0.0317078597130103,0.3253583771425077,0.4406334438418718,0.0103079165089854,1.0,0.7211313816071981,0.3619212061417498,0.1983815183744741,0.9740446491430615,0.0175191151149547,0.4632832685995289,0.0372047915806109,0.0286317194552897,0.8558739696933393,0.0,0.0428210612703821,0.0296149051011588,0.0239506741958061,0.0,0.0348199197193574,0.4877047343613323,0.3366132288944957,CCNC(=O)NC(=O)C(C#N)=NOC,2,2.284226982,CCNC(=O)NC(=O)C(C#N)=NOC
8624,0.6024035884888936,0.7287921185560826,0.0183772442051505,0.285934597661453,0.5170505751807684,0.023439002723562,0.01092384360268,0.0330106583079112,0.3524379533713115,0.3355791389824087,0.0502391229010304,1.0,0.5463649392539861,0.357427057018914,0.1669297816466005,0.9510173153404728,0.0,0.4755084450713253,0.0166735511215674,0.0821443723099485,0.8539816611020697,0.0157544502136308,0.0340235188679443,0.1732840723995692,0.0232928375892156,0.0130272794573251,0.0347835949026471,0.4882006255917306,0.1457082437119813,CCN(CCOC(C)OCC(C)C)c1ccc(N=Nc2ccccc2)cc1,2,2.50692718,CCN(CCOC(C)OCC(C)C)c1ccc(N=Nc2ccccc2)cc1
11336,0.4414175380027691,0.7060793893070243,0.0067578534808685,0.2993632501263699,0.1611874666934929,0.0118621935246749,0.0660252035832756,0.0053620662121454,0.3456152977630561,0.3367410293218268,0.0103079165089854,1.0,0.7179401516282651,0.3635959333159229,0.2369344222330571,0.979958151624264,0.0,0.547281324907475,0.0061313553995079,0.0302896683678868,0.8556359048856013,0.0,0.0107786748347025,,,0.0,0.204001780337755,0.4880212438865541,0.0,CC(=O)Cl,2,1.935817199,CC(=O)Cl
796,0.34501222385825,0.7107579390525977,0.0,0.2895920795737031,0.2393144360165433,0.0,0.0661310023886911,0.0060065829364983,0.352411575021067,0.309618449569403,9.134120781371808e-05,1.0,0.6176325084941635,0.3599900077917532,0.3612174908061487,0.9625437484286866,0.0,0.6862891752494347,0.0,0.0462301942261869,0.5750287617677706,0.0,0.0167948324607754,0.0258174941318504,,0.0,0.2040193891120416,0.7899294400415948,0.0,ClC=C(Cl)CCl,2,2.373031482,ClC=C(Cl)CCl
8918,0.5740447653124103,0.7258451475546196,0.0173004216235475,0.2780962771369313,0.3868703017146735,0.0252681807945478,0.007168158284016,0.0480372406419637,0.3524258177424211,0.2617406641974186,0.0563790003980231,1.0,0.521668148619413,0.3607880429705742,0.1063161583785828,0.9674196246628384,0.0,0.5468475479333854,0.0156965571739013,0.0836950248833439,0.7121633375069922,0.0051802694592421,0.0186914043156319,0.0591963696329168,,0.0222143542724669,0.0347445319665824,0.4882608549198959,0.1052173078610556,OCCN(CCO)C1CCCCC1,2,1.7881985180000002,OCCN(CCO)C1CCCCC1
10634,0.5761067227590748,0.93904896762222,0.0251786456580692,0.0205492772456935,0.4951545359083826,0.0462153613545281,0.1429097234223654,0.0527063764447742,0.349043799046795,0.4924150896743323,0.0600894783609775,0.8784794285352548,0.7354551106017453,0.3604707887589133,0.177203972537503,0.8270220613447966,0.0126412114032163,0.5348406346989862,0.0560693953054003,0.0809527068308906,0.8568847785701371,0.0196557707098331,0.072692858770362,0.0129087470659252,0.009937452469845,0.0121673029354414,0.1748353563868744,0.4876635184421468,0.1624796038473303,CS/C(C)=N\OC(=O)N(C)SN(C(C)C)P1(=S)OCC(C)(C)CO1,2,2.716,CSC(C)=NOC(=O)N(C)SN(C(C)C)P1(=S)OCC(C)(C)CO1
2477,0.5769656855197225,0.7279693446220858,0.0143787485896395,0.2670133453486669,0.3263852656439416,0.011719501361781,0.007594455181322,0.0124033920325368,0.3253671973115982,0.313787965088189,0.0465286449380761,1.0,0.581879454895872,0.3603771955259248,0.1846760655607589,0.96557745727052,0.0,0.5010936943753737,0.0130457427129541,0.0258894014028364,0.8535076343060541,0.0567377275546024,0.0123238791962671,0.0912074114891395,0.0239506741958061,0.056978424820633,0.0347536501469595,0.4882434257996382,0.1201365622643052,N#CC1CCC2OC2C1,2,2.055,N#CC1CCC2OC2C1
9092,0.5763871098190523,0.7371955074719898,0.0209426156495575,0.1191749273576559,0.3357320260555626,0.0247454898138484,0.1356641978470986,0.0419224885487708,0.3490536583495979,0.4037581422051667,9.134120781371808e-05,1.0,0.7327913619161618,0.3635353808563606,0.1709497380744504,0.8490347223639602,0.0,0.498226069809412,0.0280885759954023,0.0616637058756298,0.8556558786415787,0.0,0.0303050116184689,,0.0145070877644708,0.0,0.1745026049322669,0.4876941575118952,0.2394975752062833,CSC(=NO)C(=O)N(C)C,3,1.364990294,CSC(=NO)C(=O)N(C)C
12639,0.5741367841222995,0.9366279019202872,0.0092915536728755,0.25614934548561,0.4404839416219922,0.0126340903972739,0.011407114215047,0.0305343118756277,0.354508835580087,0.3334858560870978,0.0467216441581272,1.0,0.4981706096645454,0.3568972934876588,0.1622961043274108,0.9483074516078326,0.0,0.5358571204147506,0.0084301646881341,0.0286317194552897,0.7122552785420776,0.0330581580338922,0.0129542143607398,0.1790782254245748,0.0366313342828796,0.0130899337881181,0.0347354073665561,0.4883121320206247,0.0782045843469203,CN1CCC2(C)CC(Cc3ccc(O)cc32)C1,1,2.8590988760000005,CN1CCC2(C)CC(Cc3ccc(O)cc32)C1
9921,0.4423499585776251,0.7334924618579304,0.0279775925889269,0.2857403655139388,0.4473577898168516,0.0480588742414044,0.0660273511999932,0.0164210811358595,0.3473223382396504,0.4060704846158421,0.0185727532186544,1.0,0.6278189788561824,0.357150206672002,0.2637182959238688,0.9494484582965004,0.0119837555257806,0.3732992587810431,0.025383883191753,0.0463115495032625,0.8558718911987694,0.0336798694393938,0.0297786125135386,0.1886629416600702,0.0660267054414873,0.0140235282887675,0.2040017855174275,0.4879089648023337,0.0,O=C(O)CC(O)c1ccc(-c2ccc(Cl)cc2)o1,2,2.035055339,O=C(O)CC(O)c1ccc(-c2ccc(Cl)cc2)o1
12336,0.4414210374544012,0.9678293968919774,0.0104119242265286,0.2247598448226563,0.4439013952966079,0.0235816948864559,0.0663672566843397,0.0378818689001331,0.3490912501367617,0.3884264715060069,0.0370133781699822,1.0,0.719948154942973,0.3601356233719757,0.3821271702032937,0.963689972825954,0.0423248341452413,0.5136385270461572,0.0094466694204486,0.0517788028056728,0.8556557368760629,0.208175641660032,0.0476644616188164,0.0297581444920154,0.0737783374074686,0.1503941970546321,0.2040473153889062,0.4880104056710539,0.0,O=C1C(Cl)C2(Cl)C3C(Cl)OCC3C1(Cl)C2(Cl)Cl,1,3.554928683,O=C1C(Cl)C2(Cl)C3C(Cl)OCC3C1(Cl)C2(Cl)Cl
3492,0.4394263186651956,0.9361167985868032,0.008008867950672,0.2551088723230557,0.3570856179477237,0.0126340903972739,0.0082208092263863,0.0108867060429725,0.3532192951109402,0.2500317477241517,0.0769038226553214,1.0,0.4264165177321695,0.3598979897194002,0.1010859028750363,0.9629690899814282,0.0055595223406923,0.6697910812413583,0.0072663924857671,0.0,0.712161489700801,0.0109890109890109,0.0056049328279393,0.0730229006955013,0.0048356959214902,0.0181379443109865,0.0347353726520228,0.4883122680840177,0.0,CC1CCC(C(C)(C)O)CC1,3,1.31881157,CC1CCC(C(C)(C)O)CC1
6877,0.4422923311883096,0.7658003305400142,0.0307844573328846,0.3146899504730086,0.4163691840998258,0.0497644647164967,0.0124987573006011,0.0215831932869713,0.3473418770325117,0.4452915130990639,9.134120781371808e-05,1.0,0.5758524152143912,0.3558610083530321,0.2730378187364766,0.943226138001932,0.0173388116541938,0.5800434400697015,0.0279305328568093,0.0235634225427433,0.8556594912949493,0.0253273933899389,0.0231334740512765,0.1445727185777994,0.1230345725155868,0.0099729615734309,0.0348419656279837,0.4879322774844371,0.0,O=C(O)c1c(O)c(O)cc2ccccc12,3,1.309971899,O=C(O)c1c(O)c(O)cc2ccccc12
12541,0.5760203027706419,0.9391646785413904,0.0338130208436429,0.2640926246088171,0.4696302339448757,0.0379022711918217,0.0114560512091606,0.027598080768461,0.3544956099343015,0.4208905981486905,0.0082645062625279,1.0,0.6286337819742953,0.3569636738774911,0.261264373660608,0.9486607674457056,0.011474890346377,0.5954653897328571,0.0306783283346204,0.024338748829441,0.7219013801225102,0.0535764472565022,0.0310923189665057,0.1767678020122974,0.0616756505584493,0.0233355839247976,0.034754110722878,0.4882602937852719,0.1261278096143923,OC1=NC(c2ccccc2)(c2ccccc2O)C(O)=N1,3,1.553514084,OC1=NC(c2ccccc2)(c2ccccc2O)C(O)=N1
203,0.4428625502262684,0.9379696441265972,0.0177200657178487,0.0307407735611615,0.3832072773265654,0.0448711045117825,0.1357304920177383,0.0238944725086778,0.3513464293709955,0.5261355327584424,0.0138964653492869,0.8298923554739888,0.8336692496018829,0.364046964327083,0.2910720295261529,0.8698221169916373,0.0170510137582794,0.5527856450926026,0.0196009410750525,0.0622072743309023,0.8550466031438182,0.0,0.0541672461624015,,,0.0,0.2040351591167719,0.4881026726520968,0.0,COP(=O)(OC)OC(Cl)C(Cl)(Cl)Cl,0,4.319079278,COP(=O)(OC)OC(Cl)C(Cl)(Cl)Cl
5335,0.5742294007047295,0.7250651620456653,0.0012826857222035,0.09492046738224,0.3000971396437668,0.0,0.1390721943748606,0.0370031470242244,0.3530662932799927,0.2464360395431985,0.0090066018551187,1.0,0.5957476591818884,0.3626620118935103,0.1638943253641684,0.8350530456527029,0.0,0.5338180445794611,0.0193387331405685,0.0767662601210404,0.7120085087763712,0.0146520146520146,0.0197428746714345,0.0258174941318504,,0.042148773750533,0.1753677496831762,0.5355401163311746,0.1562912273522341,CN(C)C1CSSC1,1,2.550763973,CN(C)C1CSSC1
2733,0.5740437581102886,0.7255578228579193,0.0092915536728755,0.2670017051804254,0.3408245090963704,0.0126340903972739,0.0073906977165514,0.0367047201832398,0.3526413026046485,0.2550054898589055,0.0205244918101572,1.0,0.5036302024994144,0.3605865305740755,0.1020575045638543,0.9663826903278608,0.0,0.5450035663798138,0.0084301646881341,0.0858951583658691,0.7118976191673327,0.0246523367723394,0.012875523863229,0.0466574788514509,0.0145070877644708,0.0439175843803793,0.0347353066589254,0.4883122332402638,0.1350794093417159,CC1CN(CCO)CC1C,2,2.06612888,CC1CN(CCO)CC1C
9438,0.5911469134199454,0.7056234100568373,0.014216433421089,0.3149798951707241,0.3204701572930655,0.0,0.0037366248724042,0.0436676271486809,0.3418403629725121,0.2609986231116479,9.134120781371808e-05,1.0,0.6238876196633023,0.3638009595942065,0.1283974224144775,0.9827044935348588,0.0,0.539874263704768,0.0128984752429015,0.0572634389105794,0.8586000734201682,0.0125062767852494,0.0260704266058879,,,0.0108827665865919,0.0349000388563824,0.4858769945214054,0.4252168390777461,CN1CCN(N=O)CC1,1,3.111138124,CN1CCN(N=O)CC1
3791,0.576742312298608,0.7382874604605162,0.052388210376294,0.2640227279019165,0.4377878990664646,0.0371303743192227,0.0063681280398563,0.0594538706179562,0.3491142603511522,0.4056012180695263,0.0461523024081153,1.0,0.6880675158046972,0.3614880749252603,0.1725087246507661,0.9707150996368984,0.0299748880125735,0.5521537637600389,0.0475314739318618,0.0286317194552897,0.8556537008885441,0.0278117339610775,0.0502874809009522,0.0364448412033468,0.1143105916217704,0.0095543158186896,0.0348080165999037,0.488006431435715,0.3646448177469595,CC(O)C(O)C1CNC2=NC(N)=NC(=O)C2N1,2,2.382469122,CC(O)C(O)C1CNC2=NC(N)=NC(=O)C2N1
7935,0.4423429853338618,0.9379372130876964,0.0156139274332429,0.256551715482978,0.5062495664984636,0.0345101948086376,0.0110931202872244,0.0060968568336358,0.3491255297311188,0.3998891594445645,0.0594390544233414,1.0,0.4906936592841689,0.3572313866393087,0.1899077891335913,0.949970086699314,0.0,0.3663830923970184,0.0141664122411594,0.0524282837148027,0.856563219118633,0.1376323826394429,0.0193465803240928,0.2127739885432095,0.0607866337311042,0.1626876058245773,0.0348443621747617,0.4879116719258672,0.0,CC/C=C\C1C(C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C,2,2.6260000000000003,CCC=CC1C(C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C
10396,0.9958090180010376,0.9599849007923412,0.0368415843544013,0.2341220120168214,0.5546287572728705,0.0941562755597084,0.0108324938226304,0.0645802474695182,0.3488601721112333,0.3812961843748086,0.1216707577981055,1.0,0.5933521528380961,0.3575751017309654,0.1866734623075566,0.951581383551049,0.0757101557965696,0.5173049158152228,0.0334261238124315,0.0732679372434588,0.9952905146507252,0.1541832013503885,0.0487638832856246,0.224065905022148,0.118416854051197,0.0846477019788643,0.0608378272052737,0.413207907373803,0.0,CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,2,2.053552834,CC1(C)OC2CC3C4CC(F)C5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1
834,0.57360882943161,0.7400309981624716,0.0182782715414002,0.3269604140780007,0.411639563290354,0.0237243870493498,0.0112076532183086,0.0118802508362567,0.3472658494091405,0.362289481728451,0.0402155468199098,1.0,0.5661285829396122,0.3569990004279991,0.186830244463846,0.9488734900009946,0.0,0.5217300795811153,0.0165837538837305,0.024880933399369,0.8558173221003342,0.0161929921688284,0.0181006765253404,0.1091841790890603,0.0491289163391381,0.0052359735152472,0.0348148622385452,0.4879712938430338,0.083636656187548,CC(=O)CC(=O)Nc1ccc(C)cc1C,2,1.828425523,CC(=O)CC(=O)Nc1ccc(C)cc1C
3071,0.5736092986603183,0.746095003036694,0.0151744888061917,0.2851992286247624,0.4038396829967834,0.0235816948864559,0.0660244685633997,0.0182737546807156,0.3491555929856478,0.3897584755698639,0.0187556297499695,1.0,0.6754587963910964,0.3572526218010164,0.2431514571262269,0.9500181815966372,0.0,0.4043238447421483,0.0137677125051633,0.0538131216151038,0.8556631590651649,0.0246544855634867,0.0252453778550241,0.1169270438428888,0.0512502846513989,0.0092523472917661,0.204001782895103,0.4880101701621827,0.0906641103408491,O=C1NC(CCCl)Oc2ccccc21,3,1.325614169,O=C1NC(CCCl)Oc2ccccc21
1338,0.5761289247608807,0.7408018314415434,0.0504166749143886,0.1188734382534411,0.5425565725673619,0.0707450846593678,0.1356458370533066,0.0526179721266935,0.3488293344077038,0.4710279912395252,0.0145387629168595,1.0,0.7023402620070875,0.3574230567880081,0.2277365079888043,0.8492509021416846,0.0179595061129818,0.4238493875243306,0.0548301934232502,0.0739367392018858,0.8569603462479569,0.0190335253578997,0.069656167423114,0.20159068343069,0.1032578940023286,0.0122172715355769,0.1745017049507674,0.4878579266791495,0.1637394073323813,COCC(=O)Nc1cc(Sc2ccccc2)ccc1N=C(NC(=O)OC)NC(=O)OC,3,1.649763446,COCC(=O)Nc1cc(Sc2ccccc2)ccc1N=C(NC(=O)OC)NC(=O)OC
177,0.4423119305480494,0.7458551660755681,0.0215245749124091,0.3340726143807959,0.3576332957844229,0.0363584774466237,0.01113570861827,0.0176135546182394,0.3418227671552148,0.4256810766282135,9.134120781371808e-05,1.0,0.5781563482041545,0.3570641791787663,0.2686910725874602,0.9491027146156912,0.0059250464290919,0.540758027801014,0.0195291032847829,0.024338748829441,0.8556858282562037,0.0094099417609976,0.0171057531839218,0.0927653101892381,0.0345428495674741,0.0060459814369954,0.0348430283415597,0.4879127274183925,0.0,O=Cc1ccccc1C(=O)O,3,1.301414899,O=Cc1ccccc1C(=O)O
3354,0.583422762131313,0.935644313547056,0.082931174409628,0.2541767747966441,0.4698575442013699,0.0982141691070394,0.0071235939367951,0.0473457163639839,0.3468281064868614,0.3963881190328535,9.134120781371808e-05,1.0,0.7290057915925833,0.3607911275880614,0.2249466706443584,0.9672566213912942,0.0518020440534977,0.5591510987569335,0.0752429015283489,0.0,0.9956771572533278,0.0,0.0976265143747307,,,0.0,0.0350963876187253,0.4847040888294748,0.2375257602774471,O=[N+]([O-])OCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-],2,2.279764492,O=[N+]([O-])OCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-]
4060,0.996523878564944,0.9361528021857252,0.0228230962608127,0.2756779510754364,0.5109654125406088,0.0796077550983911,0.0114488005935264,0.0255094621089086,0.3490019148586063,0.4842023789062564,0.0189540337415817,1.0,0.6927426404051095,0.356852927366348,0.2411372217749707,0.9480980117609292,0.0177072622509434,0.3710028981914088,0.0207072430452039,0.0265388823119662,0.9966192600110628,0.0182532148832433,0.0486784675909234,0.2043594276601419,0.0724797404081113,0.010729178520388,0.0608763640383219,0.4131881273895161,0.0492623547668746,COC=C(C(=O)OC)c1ccccc1COc1cccc(C(F)(F)F)n1,3,1.814848395,COC=C(C(=O)OC)c1ccccc1COc1cccc(C(F)(F)F)n1
3917,0.5742209874851933,0.736933927689103,0.002565371444407,0.2600205803020324,0.4428123181620443,0.0,0.0078002250987956,0.0486482646994629,0.6555072288379169,0.2555942218072431,0.08424322046249,1.0,0.4577828898245734,0.3603344395133567,0.1278735207851492,0.9653304555087402,0.0,0.5374326995173113,0.0023275444047341,0.1101266108561084,0.7122800950628653,0.0451805244279709,0.0150858849312068,0.2106934203467362,0.0426752498792811,0.0468319708339255,0.0175144150261909,0.5355378156675714,0.1670375126655454,C1CCN2CC3CC(CN4CCCCC34)C2C1,2,2.387662287,C1CCN2CC3CC(CN4CCCCC34)C2C1
503,0.5736088836197066,0.762058175986882,0.0115204180605316,0.1125519676067339,0.4407569629738125,0.0118621935246749,0.1358742171388151,0.006034055035829,0.3473636677752815,0.3618430242824596,0.0103079165089854,1.0,0.6019097997722426,0.3560860298178316,0.2775410392548159,0.8448792077984452,0.0,0.550341149933448,0.020595894470286,0.1434194627582096,0.8556419439308803,0.0552241976272929,0.0192087895048096,0.1947687244688261,0.086051131112037,0.0497583452094903,0.1745125519264294,0.488020800831537,0.0730957435795578,CC(=O)Nc1ccc2c(c1)sc1ccccc12,2,2.305216413,CC(=O)Nc1ccc2c(c1)sc1ccccc12
1543,0.4399850394399687,0.7399230600104479,0.011662938696332,0.2962876744146392,0.3725031251828763,0.0243535917590549,0.0660689318818253,0.0185822838497767,0.3526359037856085,0.3608237197099708,9.134120781371808e-05,1.0,0.6710056346493736,0.3574575645967667,0.2653619930153187,0.9507420238627536,0.0,0.3849023071566224,0.0105817065067078,0.0219728006738215,0.8536005714839064,0.0161929921688284,0.0240060263744644,0.0896593703181609,0.0239506741958061,0.0052359735152472,0.2040105721316801,0.4882128702275063,0.0,OCCOc1ccc(Cl)cc1Cl,2,2.166868707,OCCOc1ccc(Cl)cc1Cl
10198,0.4435451930584726,0.7661202287366526,0.0279775925889269,0.2289932414078003,0.5677049435626392,0.0361966807167295,0.2091796498948975,0.0103867997195363,0.3490669315947729,0.4712188189967767,0.0273051373346444,1.0,0.5409485232136227,0.3565900060589094,0.2724376626771145,0.9466592406361451,0.0175166133114317,0.406997237184459,0.025383883191753,0.045456462793207,0.8580282319028113,0.0505226870804548,0.0305537431240354,0.5613922084875443,0.2324732704816692,0.0278960366153745,0.5908965451688649,0.4877660633113547,0.0,O=c1oc2ccccc2c(O)c1C(CC(O)c1ccc(-c2ccc(Br)cc2)cc1)c1ccccc1,0,6.031955574,O=c1oc2ccccc2c(O)c1C(CC(O)c1ccc(-c2ccc(Br)cc2)cc1)c1ccccc1
8766,0.4426048883996831,0.7501659999455226,0.0208238484530572,0.3312702063527798,0.4990352699425634,0.0471633897729119,0.0113700013943245,0.012131138249959,0.3488874828312434,0.4410649861641302,9.134120781371808e-05,1.0,0.5299655822266747,0.3570627300836554,0.2774866844068658,0.9490900930447688,0.0118500928581839,0.4470380039580374,0.0188933388408972,0.0,0.8569467327422358,0.0211483615087774,0.025363085563052,0.2650806592307327,0.0855385818169762,0.0200085774776548,0.0348578702367643,0.4878635016615918,0.0,O=C(Oc1ccccc1)c1ccccc1C(=O)Oc1ccccc1,3,1.599784854,O=C(Oc1ccccc1)c1ccccc1C(=O)Oc1ccccc1
13230,0.44225265663114,0.7069923037539806,0.0147667214315406,0.2839829089947651,0.3321336218235425,0.0244962839219488,0.0072284601594431,0.0112589689847476,0.3473064937613044,0.3931978532530694,0.0584224106444807,1.0,0.4827784193909291,0.3607657350179559,0.1098317937321032,0.9672446253264184,0.0059250464290919,0.5803290111938195,0.013397747885275,0.0280895348853616,0.8556536792511508,0.0,0.01122565332937,0.0466574788514509,0.0029014175528941,0.0,0.0348385405376889,0.4879530435016735,0.0,CC(C)CCCCC(=O)O,2,2.205,CC(C)CCCCC(=O)O
8364,0.574045635344574,0.7679601920191241,0.027308537381975,0.2948769297487176,0.5191325418343413,0.0462296961704186,0.0660275480977947,0.0442556875891272,0.3488420048000982,0.4621011799801516,0.0504321221210816,1.0,0.6126117517655363,0.3564651263858781,0.1909259420109713,0.9459924395163518,0.0115089223616359,0.3956192258258834,0.0247768538639751,0.0765338908274741,0.8581219885551304,0.030528263993106,0.044642623437539,0.1963025219037087,0.1533374012432491,0.0073112803618049,0.2040017890524235,0.4877380080819593,0.0489333841412781,CCOC(=O)COc1ccc2c(C)c(CCN(CC)CC)c(=O)oc2c1Cl,2,2.50065684,CCOC(=O)COc1ccc2c(C)c(CCN(CC)CC)c(=O)oc2c1Cl